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 1kqm_1_C DATA FIRST_RESID 2 DATA SEQUENCE KLSQDEIDDL KDVFELFDFW DGRDGAVDAF KLGDVCRCLG INPRNEDVFA DATA SEQUENCE VGGTHKMGEK SLPFEEFLPA YEGLMDCEQG TFADYMEAFK TFDREGQGFI DATA SEQUENCE SGAELRHVLT ALGERLSDED VDEIIKLTDL QEDLEGNVKY EDFVKKVMAG DATA SEQUENCE PYP 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.621 176.600 0.035 0.000 0.988 2 K CA 0.000 56.303 56.287 0.026 0.000 0.838 2 K CB 0.000 32.513 32.500 0.021 0.000 1.064 3 L N 0.077 121.328 121.223 0.046 0.000 2.322 3 L HA 0.829 5.166 4.340 -0.005 0.000 0.269 3 L C 0.101 176.991 176.870 0.034 0.000 1.012 3 L CA -0.708 54.162 54.840 0.050 0.000 0.815 3 L CB 1.917 44.021 42.059 0.075 0.000 1.295 3 L HN 0.711 nan 8.230 nan 0.000 0.438 4 S N 0.249 115.965 115.700 0.028 0.000 2.624 4 S HA 0.149 4.616 4.470 -0.005 0.000 0.263 4 S C 0.740 175.349 174.600 0.015 0.000 1.287 4 S CA -0.422 57.789 58.200 0.018 0.000 0.990 4 S CB 1.153 64.361 63.200 0.013 0.000 0.950 4 S HN 0.833 nan 8.310 nan 0.000 0.561 5 Q N 0.587 120.392 119.800 0.009 0.000 2.046 5 Q HA -0.120 4.217 4.340 -0.005 0.000 0.200 5 Q C 1.554 177.552 176.000 -0.004 0.000 0.975 5 Q CA 1.976 57.781 55.803 0.004 0.000 0.836 5 Q CB -0.836 27.901 28.738 -0.002 0.000 0.896 5 Q HN 0.968 nan 8.270 nan 0.000 0.428 6 D N 0.036 120.433 120.400 -0.005 0.000 2.351 6 D HA -0.124 4.513 4.640 -0.005 0.000 0.216 6 D C 1.320 177.614 176.300 -0.010 0.000 0.968 6 D CA 0.798 54.792 54.000 -0.010 0.000 0.899 6 D CB 0.272 41.067 40.800 -0.008 0.000 0.907 6 D HN 0.307 nan 8.370 nan 0.000 0.514 7 E N -0.538 119.659 120.200 -0.004 0.000 2.166 7 E HA -0.025 4.322 4.350 -0.005 0.000 0.192 7 E C 1.794 178.381 176.600 -0.022 0.000 0.967 7 E CA 0.040 56.433 56.400 -0.012 0.000 0.840 7 E CB 0.240 29.943 29.700 0.006 0.000 0.795 7 E HN 0.328 nan 8.360 nan 0.000 0.470 8 I N 1.997 122.572 120.570 0.008 0.000 2.800 8 I HA -0.203 3.964 4.170 -0.005 0.000 0.266 8 I C 0.864 177.011 176.117 0.050 0.000 1.249 8 I CA 1.473 62.806 61.300 0.055 0.000 1.458 8 I CB -0.990 37.049 38.000 0.066 0.000 1.093 8 I HN 0.051 nan 8.210 nan 0.000 0.466 9 D N 0.357 120.754 120.400 -0.006 0.000 2.323 9 D HA -0.077 4.560 4.640 -0.005 0.000 0.218 9 D C 1.488 177.773 176.300 -0.024 0.000 0.973 9 D CA 0.408 54.388 54.000 -0.035 0.000 0.890 9 D CB 0.046 40.821 40.800 -0.042 0.000 1.011 9 D HN 0.190 nan 8.370 nan 0.000 0.499 10 D N 0.334 120.716 120.400 -0.029 0.000 2.403 10 D HA -0.091 4.545 4.640 -0.005 0.000 0.227 10 D C 1.518 177.786 176.300 -0.054 0.000 0.995 10 D CA 0.444 54.422 54.000 -0.037 0.000 0.928 10 D CB 0.409 41.184 40.800 -0.042 0.000 0.887 10 D HN 0.202 nan 8.370 nan 0.000 0.529 11 L N 0.046 121.258 121.223 -0.018 0.000 2.547 11 L HA 0.106 4.442 4.340 -0.005 0.000 0.218 11 L C 1.846 178.873 176.870 0.262 0.000 1.048 11 L CA 0.833 55.713 54.840 0.067 0.000 0.859 11 L CB 0.211 42.289 42.059 0.031 0.000 1.128 11 L HN -0.307 nan 8.230 nan 0.000 0.483 12 K N 0.185 120.650 120.400 0.108 0.000 2.057 12 K HA -0.089 4.227 4.320 -0.005 0.000 0.206 12 K C 1.895 178.461 176.600 -0.057 0.000 1.050 12 K CA 1.634 57.793 56.287 -0.214 0.000 0.935 12 K CB -0.730 31.524 32.500 -0.411 0.000 0.715 12 K HN 0.544 nan 8.250 nan 0.000 0.439 13 D N 0.951 121.343 120.400 -0.013 0.000 2.117 13 D HA -0.113 4.524 4.640 -0.005 0.000 0.197 13 D C 1.994 178.337 176.300 0.072 0.000 0.987 13 D CA 1.844 55.854 54.000 0.017 0.000 0.829 13 D CB -0.655 40.146 40.800 0.002 0.000 0.961 13 D HN 0.151 nan 8.370 nan 0.000 0.460 14 V N -3.618 116.347 119.914 0.085 0.000 3.354 14 V HA 0.234 4.350 4.120 -0.005 0.000 0.258 14 V C 2.093 178.250 176.094 0.106 0.000 1.159 14 V CA 0.929 63.275 62.300 0.077 0.000 1.125 14 V CB -0.321 31.505 31.823 0.004 0.000 0.774 14 V HN 0.398 nan 8.190 nan 0.000 0.464 15 F N 2.036 121.965 119.950 -0.034 0.000 2.615 15 F HA 0.325 4.849 4.527 -0.006 0.000 0.297 15 F C 1.823 177.662 175.800 0.065 0.000 1.124 15 F CA 0.936 58.900 58.000 -0.060 0.000 1.451 15 F CB -0.128 38.834 39.000 -0.063 0.000 1.103 15 F HN 0.221 nan 8.300 nan 0.000 0.569 16 E N -0.004 120.465 120.200 0.448 0.000 2.463 16 E HA -0.017 4.329 4.350 -0.005 0.000 0.191 16 E C 1.475 178.217 176.600 0.237 0.000 1.083 16 E CA 0.033 56.623 56.400 0.316 0.000 0.872 16 E CB -0.019 29.777 29.700 0.161 0.000 0.966 16 E HN 0.392 nan 8.360 nan 0.000 0.491 17 L N -1.205 120.194 121.223 0.294 0.000 2.609 17 L HA 0.206 4.542 4.340 -0.005 0.000 0.230 17 L C 0.997 178.180 176.870 0.521 0.000 1.064 17 L CA 0.920 55.946 54.840 0.311 0.000 0.873 17 L CB 0.132 42.425 42.059 0.389 0.000 1.139 17 L HN -0.014 nan 8.230 nan 0.000 0.490 18 F N 0.003 120.033 119.950 0.132 0.000 2.262 18 F HA 0.070 4.594 4.527 -0.006 0.000 0.292 18 F C 2.237 178.009 175.800 -0.048 0.000 1.081 18 F CA 0.883 58.930 58.000 0.079 0.000 1.355 18 F CB -0.692 38.257 39.000 -0.086 0.000 1.069 18 F HN 0.075 nan 8.300 nan 0.000 0.506 19 D N -0.428 119.972 120.400 -0.000 0.000 2.315 19 D HA -0.227 4.410 4.640 -0.005 0.000 0.211 19 D C 2.065 178.344 176.300 -0.034 0.000 0.977 19 D CA 0.752 54.699 54.000 -0.087 0.000 0.894 19 D CB -0.206 40.597 40.800 0.006 0.000 0.910 19 D HN 0.216 nan 8.370 nan 0.000 0.490 20 F N -0.823 119.011 119.950 -0.192 0.000 2.118 20 F HA -0.027 4.497 4.527 -0.006 0.000 0.293 20 F C 0.925 176.416 175.800 -0.515 0.000 1.102 20 F CA 0.890 58.608 58.000 -0.469 0.000 1.247 20 F CB -0.147 38.370 39.000 -0.806 0.000 1.017 20 F HN -0.079 nan 8.300 nan 0.000 0.475 21 W N 0.927 122.347 121.300 0.200 0.000 2.708 21 W HA 0.234 4.891 4.660 -0.005 0.000 0.440 21 W C 0.435 176.921 176.519 -0.054 0.000 0.688 21 W CA 0.131 57.505 57.345 0.049 0.000 2.213 21 W CB -0.161 29.281 29.460 -0.031 0.000 1.209 21 W HN 0.192 nan 8.180 nan 0.000 0.783 22 D N -1.341 119.103 120.400 0.074 0.000 2.215 22 D HA 0.169 4.806 4.640 -0.005 0.000 0.436 22 D C 0.672 176.950 176.300 -0.036 0.000 1.007 22 D CA 0.569 54.586 54.000 0.028 0.000 0.958 22 D CB 0.183 40.989 40.800 0.010 0.000 1.469 22 D HN 0.051 nan 8.370 nan 0.000 0.496 23 G N 0.882 109.610 108.800 -0.120 0.000 3.055 23 G HA2 -0.063 3.894 3.960 -0.005 0.000 0.685 23 G HA3 -0.063 3.894 3.960 -0.005 0.000 0.685 23 G C -0.964 173.816 174.900 -0.199 0.000 1.212 23 G CA -0.663 44.323 45.100 -0.189 0.000 0.822 23 G HN 0.287 nan 8.290 nan 0.000 0.610 24 R N 1.484 121.815 120.500 -0.281 0.000 2.413 24 R HA 0.226 4.563 4.340 -0.005 0.000 0.333 24 R C 0.979 177.220 176.300 -0.099 0.000 1.074 24 R CA 0.889 56.875 56.100 -0.191 0.000 0.982 24 R CB 0.093 30.256 30.300 -0.228 0.000 0.981 24 R HN 0.715 nan 8.270 nan 0.000 0.452 25 D N 1.763 122.134 120.400 -0.049 0.000 2.267 25 D HA 0.042 4.678 4.640 -0.005 0.000 0.297 25 D C 0.812 177.127 176.300 0.025 0.000 1.087 25 D CA 0.672 54.661 54.000 -0.017 0.000 0.864 25 D CB 0.659 41.448 40.800 -0.019 0.000 1.557 25 D HN 0.567 nan 8.370 nan 0.000 0.523 26 G N 0.761 109.595 108.800 0.057 0.000 2.151 26 G HA2 0.304 4.260 3.960 -0.005 0.000 0.156 26 G HA3 0.304 4.260 3.960 -0.005 0.000 0.156 26 G C 0.086 175.086 174.900 0.167 0.000 1.017 26 G CA 0.093 45.276 45.100 0.138 0.000 0.686 26 G HN 0.970 nan 8.290 nan 0.000 0.503 27 A N -1.802 121.060 122.820 0.069 0.000 2.608 27 A HA 1.027 5.344 4.320 -0.005 0.000 0.292 27 A C -0.909 176.615 177.584 -0.101 0.000 1.066 27 A CA 0.036 52.089 52.037 0.026 0.000 0.676 27 A CB 2.026 21.060 19.000 0.058 0.000 1.277 27 A HN 1.827 nan 8.150 nan 0.000 0.413 28 V N 0.106 119.948 119.914 -0.120 0.000 3.181 28 V HA 0.731 4.848 4.120 -0.005 0.000 0.308 28 V C -1.696 174.431 176.094 0.055 0.000 1.214 28 V CA -0.503 61.733 62.300 -0.106 0.000 1.053 28 V CB 2.240 33.869 31.823 -0.323 0.000 1.069 28 V HN 1.084 nan 8.190 nan 0.000 0.441 29 D N 2.251 122.724 120.400 0.122 0.000 2.233 29 D HA 0.603 5.240 4.640 -0.005 0.000 0.240 29 D C 0.926 177.384 176.300 0.264 0.000 1.074 29 D CA 0.358 54.471 54.000 0.189 0.000 0.838 29 D CB 1.940 42.863 40.800 0.206 0.000 1.124 29 D HN 0.784 nan 8.370 nan 0.000 0.475 30 A N 4.057 127.031 122.820 0.257 0.000 2.009 30 A HA -0.254 4.062 4.320 -0.005 0.000 0.222 30 A C 1.905 179.685 177.584 0.326 0.000 1.175 30 A CA 1.382 53.583 52.037 0.274 0.000 0.651 30 A CB -0.951 18.183 19.000 0.225 0.000 0.815 30 A HN 0.710 nan 8.150 nan 0.000 0.459 31 F N 0.416 120.474 119.950 0.180 0.000 2.126 31 F HA -0.134 4.390 4.527 -0.006 0.000 0.299 31 F C 1.969 177.890 175.800 0.202 0.000 1.096 31 F CA 2.035 60.147 58.000 0.185 0.000 1.255 31 F CB -0.044 39.039 39.000 0.139 0.000 0.997 31 F HN 0.045 nan 8.300 nan 0.000 0.479 32 K N 0.762 121.222 120.400 0.099 0.000 2.365 32 K HA -0.026 4.291 4.320 -0.005 0.000 0.197 32 K C 2.199 178.941 176.600 0.237 0.000 1.042 32 K CA 0.429 56.761 56.287 0.075 0.000 0.987 32 K CB -0.751 31.881 32.500 0.220 0.000 0.779 32 K HN 0.415 nan 8.250 nan 0.000 0.484 33 L N 0.649 122.037 121.223 0.275 0.000 1.952 33 L HA -0.268 4.069 4.340 -0.005 0.000 0.231 33 L C 2.077 179.019 176.870 0.120 0.000 1.088 33 L CA 2.321 57.328 54.840 0.280 0.000 0.802 33 L CB -1.172 40.975 42.059 0.147 0.000 0.903 33 L HN 0.296 nan 8.230 nan 0.000 0.439 34 G N -1.084 107.730 108.800 0.024 0.000 2.606 34 G HA2 -0.382 3.574 3.960 -0.005 0.000 0.223 34 G HA3 -0.382 3.574 3.960 -0.005 0.000 0.223 34 G C 0.922 175.823 174.900 0.001 0.000 1.106 34 G CA 1.391 46.471 45.100 -0.034 0.000 0.745 34 G HN 0.613 nan 8.290 nan 0.000 0.597 35 D N -0.333 120.093 120.400 0.044 0.000 2.117 35 D HA -0.112 4.524 4.640 -0.005 0.000 0.197 35 D C 2.757 179.120 176.300 0.104 0.000 0.987 35 D CA 1.456 55.513 54.000 0.095 0.000 0.829 35 D CB -0.485 40.418 40.800 0.172 0.000 0.961 35 D HN 0.316 nan 8.370 nan 0.000 0.460 36 V N -0.074 119.878 119.914 0.062 0.000 2.332 36 V HA -0.272 3.844 4.120 -0.005 0.000 0.248 36 V C 2.014 178.137 176.094 0.048 0.000 1.055 36 V CA 1.660 63.873 62.300 -0.144 0.000 1.038 36 V CB -0.947 30.830 31.823 -0.076 0.000 0.651 36 V HN 0.311 nan 8.190 nan 0.000 0.450 37 C N 0.560 119.929 119.300 0.115 0.000 2.422 37 C HA 0.056 4.512 4.460 -0.005 0.000 0.286 37 C C 3.342 178.378 174.990 0.076 0.000 1.412 37 C CA 1.501 60.609 59.018 0.150 0.000 1.786 37 C CB -2.143 25.582 27.740 -0.025 0.000 1.835 37 C HN 0.814 nan 8.230 nan 0.000 0.533 38 R N -0.800 119.729 120.500 0.048 0.000 2.075 38 R HA -0.058 4.279 4.340 -0.005 0.000 0.220 38 R C 1.892 178.226 176.300 0.058 0.000 1.118 38 R CA 1.678 57.797 56.100 0.032 0.000 0.986 38 R CB -1.714 28.599 30.300 0.021 0.000 0.884 38 R HN 0.637 nan 8.270 nan 0.000 0.439 39 C N 0.788 120.128 119.300 0.067 0.000 2.403 39 C HA 0.021 4.478 4.460 -0.005 0.000 0.282 39 C C 1.872 176.912 174.990 0.083 0.000 1.297 39 C CA 0.320 59.382 59.018 0.073 0.000 1.785 39 C CB -1.063 26.706 27.740 0.049 0.000 1.963 39 C HN 0.553 nan 8.230 nan 0.000 0.507 40 L N 1.303 122.597 121.223 0.118 0.000 2.939 40 L HA 0.216 4.552 4.340 -0.005 0.000 0.239 40 L C 1.345 178.302 176.870 0.145 0.000 1.325 40 L CA 0.255 55.191 54.840 0.159 0.000 1.170 40 L CB -1.104 41.137 42.059 0.303 0.000 1.538 40 L HN 0.529 nan 8.230 nan 0.000 0.452 41 G N 1.342 110.194 108.800 0.088 0.000 2.372 41 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.297 41 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.297 41 G C -0.154 174.765 174.900 0.031 0.000 1.005 41 G CA 0.321 45.456 45.100 0.057 0.000 1.173 41 G HN 0.452 nan 8.290 nan 0.000 0.511 42 I N -0.794 119.784 120.570 0.013 0.000 3.279 42 I HA 0.426 4.593 4.170 -0.005 0.000 0.315 42 I C -0.793 175.305 176.117 -0.031 0.000 1.225 42 I CA -1.301 59.979 61.300 -0.033 0.000 0.947 42 I CB 2.275 40.215 38.000 -0.100 0.000 1.293 42 I HN 0.105 nan 8.210 nan 0.000 0.468 43 N N 2.542 121.214 118.700 -0.047 0.000 2.673 43 N HA 0.231 4.968 4.740 -0.005 0.000 0.265 43 N C -2.705 172.769 175.510 -0.060 0.000 1.709 43 N CA -0.642 52.386 53.050 -0.037 0.000 0.792 43 N CB 0.621 39.107 38.487 -0.002 0.000 1.286 43 N HN 0.382 nan 8.380 nan 0.000 0.506 44 P HA 0.244 nan 4.420 nan 0.000 0.274 44 P C 0.214 177.443 177.300 -0.119 0.000 1.260 44 P CA -0.110 62.922 63.100 -0.113 0.000 0.793 44 P CB 0.776 32.389 31.700 -0.145 0.000 1.048 45 R N 0.838 121.257 120.500 -0.135 0.000 2.536 45 R HA 0.235 4.572 4.340 -0.005 0.000 0.279 45 R C 1.125 177.266 176.300 -0.264 0.000 1.001 45 R CA -0.510 55.496 56.100 -0.157 0.000 1.027 45 R CB -0.995 29.234 30.300 -0.118 0.000 1.096 45 R HN 0.580 nan 8.270 nan 0.000 0.502 46 N N 0.395 118.888 118.700 -0.346 0.000 2.188 46 N HA -0.194 4.542 4.740 -0.005 0.000 0.184 46 N C 1.425 176.344 175.510 -0.985 0.000 1.018 46 N CA 1.519 54.134 53.050 -0.725 0.000 0.858 46 N CB -0.004 38.111 38.487 -0.620 0.000 0.989 46 N HN 0.840 nan 8.380 nan 0.000 0.426 47 E N 1.120 121.073 120.200 -0.412 0.000 2.097 47 E HA -0.213 4.133 4.350 -0.005 0.000 0.196 47 E C 0.834 177.366 176.600 -0.114 0.000 1.000 47 E CA 1.205 57.531 56.400 -0.123 0.000 0.804 47 E CB 0.109 29.804 29.700 -0.009 0.000 0.740 47 E HN 0.231 nan 8.360 nan 0.000 0.454 48 D N 0.231 120.531 120.400 -0.167 0.000 2.120 48 D HA -0.193 4.443 4.640 -0.005 0.000 0.191 48 D C 2.154 178.396 176.300 -0.097 0.000 0.994 48 D CA 2.256 56.190 54.000 -0.110 0.000 0.838 48 D CB -0.692 40.031 40.800 -0.128 0.000 0.976 48 D HN 0.299 nan 8.370 nan 0.000 0.447 49 V N -0.740 119.060 119.914 -0.190 0.000 2.636 49 V HA -0.256 3.860 4.120 -0.005 0.000 0.258 49 V C 2.163 178.315 176.094 0.096 0.000 1.092 49 V CA 1.546 63.780 62.300 -0.111 0.000 1.110 49 V CB -1.378 30.340 31.823 -0.175 0.000 0.685 49 V HN 0.175 nan 8.190 nan 0.000 0.481 50 F N 0.312 120.286 119.950 0.040 0.000 2.558 50 F HA 0.253 4.777 4.527 -0.006 0.000 0.298 50 F C 2.525 178.357 175.800 0.054 0.000 1.119 50 F CA 0.330 58.380 58.000 0.084 0.000 1.451 50 F CB -0.126 38.949 39.000 0.126 0.000 1.091 50 F HN 0.342 nan 8.300 nan 0.000 0.563 51 A N 0.257 123.190 122.820 0.188 0.000 1.850 51 A HA -0.008 4.309 4.320 -0.005 0.000 0.212 51 A C 1.215 178.841 177.584 0.071 0.000 1.208 51 A CA 0.638 52.736 52.037 0.103 0.000 0.609 51 A CB -1.022 18.009 19.000 0.052 0.000 0.860 51 A HN 0.038 nan 8.150 nan 0.000 0.448 52 V N -0.875 119.062 119.914 0.038 0.000 2.304 52 V HA 0.470 4.587 4.120 -0.005 0.000 0.239 52 V C 1.333 177.451 176.094 0.040 0.000 1.201 52 V CA -0.230 62.074 62.300 0.007 0.000 1.254 52 V CB -1.716 30.077 31.823 -0.050 0.000 1.335 52 V HN 1.396 nan 8.190 nan 0.000 0.491 53 G N 3.702 112.538 108.800 0.061 0.000 2.952 53 G HA2 -0.105 3.852 3.960 -0.005 0.000 0.346 53 G HA3 -0.105 3.852 3.960 -0.005 0.000 0.346 53 G C 1.171 176.159 174.900 0.146 0.000 1.191 53 G CA 0.641 45.792 45.100 0.084 0.000 0.961 53 G HN 2.655 nan 8.290 nan 0.000 0.588 54 G N -1.471 107.430 108.800 0.167 0.000 3.318 54 G HA2 0.300 4.257 3.960 -0.005 0.000 0.678 54 G HA3 0.300 4.257 3.960 -0.005 0.000 0.678 54 G C -0.044 175.047 174.900 0.318 0.000 1.615 54 G CA 0.988 46.257 45.100 0.281 0.000 1.235 54 G HN 1.878 nan 8.290 nan 0.000 0.601 55 T N 0.964 115.749 114.554 0.385 0.000 2.912 55 T HA 0.556 4.903 4.350 -0.005 0.000 0.299 55 T C 1.155 176.113 174.700 0.430 0.000 1.052 55 T CA -0.207 62.075 62.100 0.304 0.000 0.996 55 T CB 1.314 70.317 68.868 0.226 0.000 1.070 55 T HN 0.634 nan 8.240 nan 0.000 0.465 56 H N 2.291 121.337 119.070 -0.040 0.000 2.419 56 H HA 0.176 4.729 4.556 -0.006 0.000 0.297 56 H C 1.526 176.831 175.328 -0.040 0.000 1.044 56 H CA 2.230 58.242 56.048 -0.060 0.000 1.178 56 H CB -0.262 29.366 29.762 -0.223 0.000 1.407 56 H HN 0.668 nan 8.280 nan 0.000 0.574 57 K N 0.998 121.331 120.400 -0.112 0.000 2.098 57 K HA 0.463 4.780 4.320 -0.005 0.000 0.244 57 K C 0.502 176.614 176.600 -0.813 0.000 1.014 57 K CA -0.326 55.654 56.287 -0.512 0.000 0.917 57 K CB 0.048 32.397 32.500 -0.252 0.000 1.072 57 K HN 0.287 nan 8.250 nan 0.000 0.477 58 M N 1.060 120.035 119.600 -1.042 0.000 2.198 58 M HA 0.385 4.862 4.480 -0.005 0.000 0.292 58 M C 1.043 177.238 176.300 -0.175 0.000 1.150 58 M CA 1.128 56.083 55.300 -0.574 0.000 1.168 58 M CB -0.109 32.332 32.600 -0.266 0.000 1.388 58 M HN 1.439 nan 8.290 nan 0.000 0.447 59 G N 3.372 112.171 108.800 -0.002 0.000 2.318 59 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.218 59 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.218 59 G C 0.115 175.014 174.900 -0.000 0.000 0.329 59 G CA 0.608 45.720 45.100 0.020 0.000 1.034 59 G HN 0.814 nan 8.290 nan 0.000 0.438 60 E N 0.879 121.099 120.200 0.033 0.000 3.701 60 E HA 0.345 4.691 4.350 -0.005 0.000 0.206 60 E C 1.205 177.829 176.600 0.040 0.000 1.229 60 E CA 1.148 57.560 56.400 0.020 0.000 1.573 60 E CB 0.217 29.928 29.700 0.019 0.000 1.449 60 E HN 1.135 nan 8.360 nan 0.000 0.618 61 K N 1.408 121.852 120.400 0.072 0.000 2.525 61 K HA 0.617 4.934 4.320 -0.005 0.000 0.254 61 K C -0.509 176.158 176.600 0.111 0.000 0.934 61 K CA -0.424 55.910 56.287 0.080 0.000 0.802 61 K CB 1.780 34.326 32.500 0.076 0.000 1.295 61 K HN 0.157 nan 8.250 nan 0.000 0.433 62 S N 1.141 116.902 115.700 0.101 0.000 2.568 62 S HA 0.918 5.385 4.470 -0.005 0.000 0.302 62 S C -0.515 174.161 174.600 0.127 0.000 1.082 62 S CA -0.698 57.570 58.200 0.113 0.000 1.009 62 S CB 0.814 64.062 63.200 0.080 0.000 1.069 62 S HN 0.630 nan 8.310 nan 0.000 0.500 63 L N 2.065 123.383 121.223 0.158 0.000 2.434 63 L HA 0.610 4.947 4.340 -0.005 0.000 0.260 63 L C -2.411 174.600 176.870 0.235 0.000 0.983 63 L CA -2.369 52.592 54.840 0.201 0.000 0.820 63 L CB 2.994 45.209 42.059 0.260 0.000 1.361 63 L HN 0.552 nan 8.230 nan 0.000 0.410 64 P HA 0.124 nan 4.420 nan 0.000 0.297 64 P C 0.598 178.194 177.300 0.493 0.000 1.303 64 P CA -0.317 63.005 63.100 0.369 0.000 0.753 64 P CB 1.058 32.904 31.700 0.244 0.000 1.281 65 F N 1.137 121.211 119.950 0.208 0.000 2.060 65 F HA -0.171 4.353 4.527 -0.005 0.000 0.295 65 F C 2.393 178.272 175.800 0.132 0.000 1.120 65 F CA 2.037 60.046 58.000 0.015 0.000 1.205 65 F CB -0.688 38.118 39.000 -0.323 0.000 0.986 65 F HN 0.300 nan 8.300 nan 0.000 0.470 66 E N 0.555 120.916 120.200 0.267 0.000 2.393 66 E HA -0.251 4.096 4.350 -0.005 0.000 0.201 66 E C 1.279 177.941 176.600 0.104 0.000 1.025 66 E CA 1.772 58.269 56.400 0.161 0.000 0.856 66 E CB -0.754 29.031 29.700 0.142 0.000 0.771 66 E HN 0.646 nan 8.360 nan 0.000 0.526 67 E N -0.792 119.489 120.200 0.135 0.000 2.290 67 E HA 0.082 4.429 4.350 -0.005 0.000 0.199 67 E C 1.361 178.024 176.600 0.105 0.000 0.912 67 E CA -0.082 56.385 56.400 0.111 0.000 0.924 67 E CB -0.225 29.555 29.700 0.133 0.000 0.901 67 E HN 0.199 nan 8.360 nan 0.000 0.487 68 F N 1.641 121.590 119.950 -0.003 0.000 2.664 68 F HA -0.087 4.437 4.527 -0.005 0.000 0.297 68 F C 1.668 177.359 175.800 -0.182 0.000 1.164 68 F CA 0.387 58.370 58.000 -0.029 0.000 1.472 68 F CB 0.247 39.300 39.000 0.089 0.000 1.108 68 F HN 0.002 nan 8.300 nan 0.000 0.596 69 L N 1.256 122.410 121.223 -0.114 0.000 2.116 69 L HA 0.167 4.503 4.340 -0.005 0.000 0.200 69 L C -0.833 175.983 176.870 -0.090 0.000 1.084 69 L CA 1.400 56.132 54.840 -0.180 0.000 0.766 69 L CB -1.759 40.225 42.059 -0.125 0.000 0.930 69 L HN -0.188 nan 8.230 nan 0.000 0.453 70 P HA -0.137 nan 4.420 nan 0.000 0.224 70 P C 0.922 178.188 177.300 -0.056 0.000 1.142 70 P CA 1.436 64.518 63.100 -0.030 0.000 0.778 70 P CB -0.189 31.505 31.700 -0.011 0.000 0.764 71 A N -1.031 121.722 122.820 -0.113 0.000 1.861 71 A HA -0.184 4.133 4.320 -0.005 0.000 0.214 71 A C 1.934 179.442 177.584 -0.127 0.000 1.322 71 A CA 1.112 53.047 52.037 -0.170 0.000 0.601 71 A CB -1.846 16.938 19.000 -0.361 0.000 0.966 71 A HN 0.067 nan 8.150 nan 0.000 0.471 72 Y N 1.540 121.663 120.300 -0.296 0.000 2.012 72 Y HA -0.453 4.094 4.550 -0.005 0.000 0.243 72 Y C 2.594 178.421 175.900 -0.121 0.000 1.237 72 Y CA 3.465 61.447 58.100 -0.198 0.000 1.057 72 Y CB -0.749 37.614 38.460 -0.162 0.000 0.866 72 Y HN 0.700 nan 8.280 nan 0.000 0.511 73 E N -0.976 119.277 120.200 0.088 0.000 2.086 73 E HA -0.189 4.158 4.350 -0.005 0.000 0.200 73 E C 2.398 178.964 176.600 -0.057 0.000 1.012 73 E CA 1.730 58.142 56.400 0.021 0.000 0.812 73 E CB -1.408 28.315 29.700 0.040 0.000 0.743 73 E HN 0.521 nan 8.360 nan 0.000 0.453 74 G N 1.212 109.974 108.800 -0.063 0.000 2.524 74 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.215 74 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.215 74 G C 1.883 176.719 174.900 -0.107 0.000 1.239 74 G CA 2.121 47.180 45.100 -0.067 0.000 0.798 74 G HN 0.624 nan 8.290 nan 0.000 0.557 75 L N 0.153 121.286 121.223 -0.149 0.000 2.651 75 L HA 0.423 4.760 4.340 -0.005 0.000 0.236 75 L C 2.473 179.183 176.870 -0.267 0.000 1.173 75 L CA 2.289 57.012 54.840 -0.196 0.000 0.843 75 L CB -1.126 40.800 42.059 -0.222 0.000 0.964 75 L HN 0.504 nan 8.230 nan 0.000 0.454 76 M N -0.057 119.388 119.600 -0.259 0.000 2.398 76 M HA 0.117 4.594 4.480 -0.005 0.000 0.261 76 M C 1.640 177.853 176.300 -0.144 0.000 1.125 76 M CA 1.127 56.267 55.300 -0.266 0.000 1.183 76 M CB 0.167 32.643 32.600 -0.206 0.000 1.322 76 M HN 0.530 nan 8.290 nan 0.000 0.467 77 D N 0.827 121.167 120.400 -0.100 0.000 2.767 77 D HA 0.288 4.925 4.640 -0.005 0.000 0.231 77 D C -0.618 175.640 176.300 -0.070 0.000 1.105 77 D CA -0.138 53.822 54.000 -0.066 0.000 1.024 77 D CB -0.981 39.792 40.800 -0.045 0.000 1.123 77 D HN 0.405 nan 8.370 nan 0.000 0.470 78 C N 0.815 120.065 119.300 -0.083 0.000 2.507 78 C HA 0.634 5.090 4.460 -0.005 0.000 0.319 78 C C 0.143 175.097 174.990 -0.060 0.000 1.208 78 C CA -0.795 58.178 59.018 -0.076 0.000 1.619 78 C CB 1.178 28.857 27.740 -0.101 0.000 2.230 78 C HN 0.714 nan 8.230 nan 0.000 0.492 79 E N 2.673 122.847 120.200 -0.045 0.000 2.376 79 E HA 0.453 4.800 4.350 -0.005 0.000 0.266 79 E C 0.112 176.696 176.600 -0.026 0.000 1.009 79 E CA 0.570 56.951 56.400 -0.032 0.000 0.902 79 E CB 0.722 30.409 29.700 -0.022 0.000 0.972 79 E HN 0.873 nan 8.360 nan 0.000 0.439 80 Q N 2.334 122.119 119.800 -0.024 0.000 2.486 80 Q HA 0.654 4.990 4.340 -0.005 0.000 0.274 80 Q C 0.048 176.045 176.000 -0.005 0.000 1.076 80 Q CA -0.426 55.371 55.803 -0.010 0.000 0.872 80 Q CB 1.373 30.091 28.738 -0.033 0.000 1.383 80 Q HN 0.739 nan 8.270 nan 0.000 0.478 81 G N 0.072 108.866 108.800 -0.010 0.000 2.417 81 G HA2 0.597 4.554 3.960 -0.005 0.000 0.334 81 G HA3 0.597 4.554 3.960 -0.005 0.000 0.334 81 G C 0.132 174.764 174.900 -0.447 0.000 1.150 81 G CA 0.220 45.225 45.100 -0.157 0.000 0.923 81 G HN 1.174 nan 8.290 nan 0.000 0.485 82 T N -1.270 113.036 114.554 -0.413 0.000 2.952 82 T HA 0.390 4.737 4.350 -0.005 0.000 0.286 82 T C 1.094 175.575 174.700 -0.365 0.000 1.024 82 T CA -0.582 61.338 62.100 -0.299 0.000 1.029 82 T CB 1.310 70.104 68.868 -0.123 0.000 1.094 82 T HN 0.325 nan 8.240 nan 0.000 0.515 83 F N 1.996 121.761 119.950 -0.308 0.000 2.063 83 F HA -0.054 4.470 4.527 -0.004 0.000 0.298 83 F C 2.522 178.277 175.800 -0.075 0.000 1.109 83 F CA 2.131 60.015 58.000 -0.193 0.000 1.212 83 F CB -1.171 37.764 39.000 -0.109 0.000 0.973 83 F HN 0.831 nan 8.300 nan 0.000 0.480 84 A N 0.510 123.219 122.820 -0.185 0.000 1.848 84 A HA -0.311 4.006 4.320 -0.005 0.000 0.217 84 A C 2.106 179.594 177.584 -0.161 0.000 1.220 84 A CA 2.261 54.164 52.037 -0.222 0.000 0.645 84 A CB -1.478 17.479 19.000 -0.072 0.000 0.842 84 A HN 0.495 nan 8.150 nan 0.000 0.451 85 D N -1.093 119.272 120.400 -0.060 0.000 2.339 85 D HA -0.217 4.420 4.640 -0.005 0.000 0.189 85 D C 1.275 177.662 176.300 0.144 0.000 1.022 85 D CA 1.896 55.928 54.000 0.053 0.000 0.884 85 D CB -0.578 40.303 40.800 0.134 0.000 0.916 85 D HN 0.596 nan 8.370 nan 0.000 0.453 86 Y N -0.985 119.194 120.300 -0.203 0.000 2.488 86 Y HA 0.125 4.672 4.550 -0.005 0.000 0.319 86 Y C 1.772 177.581 175.900 -0.151 0.000 1.212 86 Y CA 0.233 58.216 58.100 -0.194 0.000 1.273 86 Y CB -0.200 38.230 38.460 -0.049 0.000 1.074 86 Y HN 0.029 nan 8.280 nan 0.000 0.503 87 M N -2.181 117.367 119.600 -0.086 0.000 1.920 87 M HA 0.091 4.567 4.480 -0.005 0.000 0.321 87 M C 0.991 177.291 176.300 -0.001 0.000 0.935 87 M CA 0.393 55.643 55.300 -0.083 0.000 1.128 87 M CB 0.447 32.778 32.600 -0.449 0.000 2.120 87 M HN -0.074 nan 8.290 nan 0.000 0.734 88 E N 0.990 121.161 120.200 -0.048 0.000 2.445 88 E HA 0.330 4.677 4.350 -0.005 0.000 0.189 88 E C 0.956 177.560 176.600 0.006 0.000 1.069 88 E CA 0.177 56.573 56.400 -0.006 0.000 0.871 88 E CB 0.315 30.002 29.700 -0.022 0.000 0.991 88 E HN 0.416 nan 8.360 nan 0.000 0.481 89 A N -1.063 121.740 122.820 -0.029 0.000 2.474 89 A HA 0.161 4.478 4.320 -0.005 0.000 0.221 89 A C 0.900 178.401 177.584 -0.138 0.000 1.298 89 A CA -0.265 51.706 52.037 -0.110 0.000 1.008 89 A CB 0.131 18.967 19.000 -0.272 0.000 1.217 89 A HN 0.090 nan 8.150 nan 0.000 0.553 90 F N 0.268 120.230 119.950 0.020 0.000 2.695 90 F HA 0.316 4.840 4.527 -0.006 0.000 0.303 90 F C 1.776 177.690 175.800 0.190 0.000 1.091 90 F CA 0.161 58.171 58.000 0.016 0.000 1.300 90 F CB 0.679 39.887 39.000 0.346 0.000 1.071 90 F HN -0.034 nan 8.300 nan 0.000 0.578 91 K N -0.292 120.326 120.400 0.363 0.000 2.305 91 K HA 0.067 4.383 4.320 -0.005 0.000 0.199 91 K C 1.351 178.116 176.600 0.275 0.000 1.047 91 K CA 0.786 57.256 56.287 0.305 0.000 0.976 91 K CB -0.669 31.958 32.500 0.211 0.000 0.765 91 K HN 0.126 nan 8.250 nan 0.000 0.474 92 T N 0.211 114.977 114.554 0.354 0.000 3.361 92 T HA 0.059 4.406 4.350 -0.005 0.000 0.251 92 T C 0.517 175.459 174.700 0.404 0.000 1.131 92 T CA 0.366 62.667 62.100 0.336 0.000 1.001 92 T CB -0.274 68.787 68.868 0.322 0.000 1.003 92 T HN -0.042 nan 8.240 nan 0.000 0.558 93 F N 0.139 120.105 119.950 0.026 0.000 2.915 93 F HA 0.351 4.879 4.527 0.001 0.000 0.347 93 F C 0.245 176.013 175.800 -0.053 0.000 1.104 93 F CA -1.519 56.473 58.000 -0.013 0.000 1.126 93 F CB 0.525 39.518 39.000 -0.012 0.000 1.145 93 F HN 0.038 nan 8.300 nan 0.000 0.541 94 D N 0.845 121.332 120.400 0.146 0.000 2.454 94 D HA 0.235 4.872 4.640 -0.005 0.000 0.225 94 D C 1.380 177.720 176.300 0.065 0.000 1.081 94 D CA -0.129 53.914 54.000 0.072 0.000 0.864 94 D CB 0.935 41.798 40.800 0.105 0.000 1.040 94 D HN 0.147 nan 8.370 nan 0.000 0.517 95 R N 2.833 123.352 120.500 0.032 0.000 2.100 95 R HA 0.088 4.425 4.340 -0.005 0.000 0.220 95 R C 1.184 177.491 176.300 0.010 0.000 1.091 95 R CA 1.092 57.200 56.100 0.014 0.000 0.986 95 R CB -0.427 29.870 30.300 -0.006 0.000 0.888 95 R HN 0.274 nan 8.270 nan 0.000 0.444 96 E N 0.297 120.498 120.200 0.001 0.000 2.274 96 E HA 0.012 4.359 4.350 -0.005 0.000 0.194 96 E C 0.858 177.465 176.600 0.012 0.000 0.996 96 E CA 0.804 57.194 56.400 -0.018 0.000 0.840 96 E CB -0.080 29.579 29.700 -0.069 0.000 0.772 96 E HN 0.690 nan 8.360 nan 0.000 0.491 97 G N 1.678 110.509 108.800 0.051 0.000 2.189 97 G HA2 -0.394 3.563 3.960 -0.005 0.000 0.267 97 G HA3 -0.394 3.563 3.960 -0.005 0.000 0.267 97 G C 1.018 175.989 174.900 0.118 0.000 0.975 97 G CA 0.933 46.087 45.100 0.089 0.000 0.644 97 G HN 0.271 nan 8.290 nan 0.000 0.537 98 Q N -0.083 119.772 119.800 0.091 0.000 2.167 98 Q HA 0.339 4.676 4.340 -0.005 0.000 0.202 98 Q C 2.019 178.228 176.000 0.348 0.000 0.970 98 Q CA 2.474 58.336 55.803 0.098 0.000 0.855 98 Q CB -0.390 28.256 28.738 -0.155 0.000 0.911 98 Q HN 1.873 nan 8.270 nan 0.000 0.438 99 G N -1.659 107.426 108.800 0.475 0.000 2.237 99 G HA2 -0.155 3.801 3.960 -0.005 0.000 0.153 99 G HA3 -0.155 3.801 3.960 -0.005 0.000 0.153 99 G C -0.386 175.058 174.900 0.907 0.000 1.039 99 G CA -0.292 45.239 45.100 0.718 0.000 0.719 99 G HN 0.190 nan 8.290 nan 0.000 0.491 100 F N -0.989 119.010 119.950 0.081 0.000 2.588 100 F HA 0.800 5.323 4.527 -0.006 0.000 0.314 100 F C 0.440 176.067 175.800 -0.289 0.000 1.069 100 F CA -0.777 57.188 58.000 -0.059 0.000 0.931 100 F CB 2.383 41.376 39.000 -0.011 0.000 1.260 100 F HN 0.373 nan 8.300 nan 0.000 0.465 101 I N 1.229 121.716 120.570 -0.139 0.000 2.599 101 I HA 0.499 4.666 4.170 -0.005 0.000 0.285 101 I C -0.128 175.921 176.117 -0.114 0.000 1.168 101 I CA -1.024 60.157 61.300 -0.198 0.000 1.060 101 I CB 1.168 38.905 38.000 -0.439 0.000 1.249 101 I HN 0.633 nan 8.210 nan 0.000 0.442 102 S N 3.674 119.353 115.700 -0.035 0.000 2.559 102 S HA 0.400 4.866 4.470 -0.005 0.000 0.282 102 S C 1.718 176.281 174.600 -0.062 0.000 1.336 102 S CA 0.879 59.063 58.200 -0.025 0.000 1.037 102 S CB 0.884 64.086 63.200 0.002 0.000 0.853 102 S HN 2.256 nan 8.310 nan 0.000 0.523 103 G N 2.546 111.309 108.800 -0.062 0.000 2.421 103 G HA2 -0.075 3.882 3.960 -0.005 0.000 0.216 103 G HA3 -0.075 3.882 3.960 -0.005 0.000 0.216 103 G C 1.695 176.569 174.900 -0.043 0.000 1.171 103 G CA 0.856 45.907 45.100 -0.081 0.000 0.775 103 G HN 1.222 nan 8.290 nan 0.000 0.543 104 A N 0.552 123.364 122.820 -0.014 0.000 1.986 104 A HA -0.115 4.202 4.320 -0.005 0.000 0.220 104 A C 2.123 179.735 177.584 0.046 0.000 1.171 104 A CA 2.253 54.296 52.037 0.010 0.000 0.640 104 A CB -0.382 18.624 19.000 0.010 0.000 0.811 104 A HN 0.560 nan 8.150 nan 0.000 0.451 105 E N -0.486 119.741 120.200 0.046 0.000 2.014 105 E HA -0.073 4.274 4.350 -0.005 0.000 0.190 105 E C 1.973 178.618 176.600 0.075 0.000 0.980 105 E CA 0.665 57.131 56.400 0.109 0.000 0.807 105 E CB -0.307 29.451 29.700 0.097 0.000 0.770 105 E HN 0.489 nan 8.360 nan 0.000 0.451 106 L N 0.992 122.195 121.223 -0.033 0.000 2.030 106 L HA -0.352 3.985 4.340 -0.005 0.000 0.222 106 L C 2.730 179.561 176.870 -0.066 0.000 1.082 106 L CA 2.091 56.859 54.840 -0.121 0.000 0.785 106 L CB -0.323 41.583 42.059 -0.255 0.000 0.895 106 L HN 0.162 nan 8.230 nan 0.000 0.439 107 R N -0.479 120.001 120.500 -0.033 0.000 2.132 107 R HA -0.319 4.018 4.340 -0.005 0.000 0.233 107 R C 2.422 178.760 176.300 0.064 0.000 1.125 107 R CA 2.397 58.502 56.100 0.008 0.000 0.914 107 R CB -1.098 29.217 30.300 0.026 0.000 0.845 107 R HN 0.670 nan 8.270 nan 0.000 0.431 108 H N -0.070 119.010 119.070 0.018 0.000 2.357 108 H HA -0.125 4.426 4.556 -0.008 0.000 0.296 108 H C 1.778 177.148 175.328 0.071 0.000 1.108 108 H CA 2.412 58.486 56.048 0.043 0.000 1.273 108 H CB -0.599 29.192 29.762 0.049 0.000 1.367 108 H HN 0.109 nan 8.280 nan 0.000 0.498 109 V N 0.556 120.357 119.914 -0.188 0.000 2.231 109 V HA -0.315 3.801 4.120 -0.005 0.000 0.250 109 V C 2.558 178.576 176.094 -0.127 0.000 1.058 109 V CA 2.386 64.561 62.300 -0.208 0.000 1.022 109 V CB -0.955 30.809 31.823 -0.098 0.000 0.640 109 V HN 0.479 nan 8.190 nan 0.000 0.445 110 L N 0.227 121.420 121.223 -0.049 0.000 2.477 110 L HA 0.136 4.472 4.340 -0.005 0.000 0.220 110 L C 2.274 179.147 176.870 0.005 0.000 1.106 110 L CA 1.415 56.243 54.840 -0.019 0.000 0.851 110 L CB -1.858 40.212 42.059 0.018 0.000 0.994 110 L HN 0.447 nan 8.230 nan 0.000 0.462 111 T N -3.326 111.244 114.554 0.027 0.000 3.054 111 T HA 0.285 4.632 4.350 -0.005 0.000 0.259 111 T C 1.651 176.399 174.700 0.080 0.000 1.092 111 T CA 0.755 62.887 62.100 0.054 0.000 1.121 111 T CB -0.010 68.900 68.868 0.069 0.000 0.912 111 T HN 0.285 nan 8.240 nan 0.000 0.489 112 A N 0.293 123.175 122.820 0.103 0.000 2.070 112 A HA 0.642 4.959 4.320 -0.005 0.000 0.202 112 A C 0.513 178.143 177.584 0.075 0.000 1.277 112 A CA -0.159 51.971 52.037 0.154 0.000 0.872 112 A CB 0.110 19.382 19.000 0.453 0.000 0.933 112 A HN 0.392 nan 8.150 nan 0.000 0.475 113 L N -1.718 119.505 121.223 -0.001 0.000 2.358 113 L HA 0.738 5.075 4.340 -0.005 0.000 0.268 113 L C 1.438 178.297 176.870 -0.017 0.000 1.032 113 L CA 0.659 55.497 54.840 -0.003 0.000 0.805 113 L CB 0.533 42.582 42.059 -0.016 0.000 1.253 113 L HN 0.597 nan 8.230 nan 0.000 0.452 114 G N 0.597 109.387 108.800 -0.016 0.000 2.565 114 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.295 114 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.295 114 G C 0.113 175.003 174.900 -0.016 0.000 1.165 114 G CA 0.115 45.196 45.100 -0.031 0.000 0.977 114 G HN 0.642 nan 8.290 nan 0.000 0.546 115 E N 1.994 122.177 120.200 -0.028 0.000 2.206 115 E HA 0.352 4.699 4.350 -0.005 0.000 0.244 115 E C 0.565 177.161 176.600 -0.007 0.000 1.055 115 E CA -0.453 55.937 56.400 -0.016 0.000 0.970 115 E CB 0.298 29.975 29.700 -0.038 0.000 1.256 115 E HN 0.405 nan 8.360 nan 0.000 0.456 116 R N 1.341 121.847 120.500 0.009 0.000 2.465 116 R HA -0.096 4.241 4.340 -0.005 0.000 0.273 116 R C 0.010 176.322 176.300 0.019 0.000 0.952 116 R CA 0.640 56.751 56.100 0.019 0.000 1.103 116 R CB 0.278 30.599 30.300 0.036 0.000 0.861 116 R HN 0.379 nan 8.270 nan 0.000 0.425 117 L N 1.663 122.899 121.223 0.022 0.000 2.317 117 L HA 0.201 4.538 4.340 -0.005 0.000 0.281 117 L C 0.677 177.566 176.870 0.032 0.000 1.024 117 L CA -0.564 54.291 54.840 0.025 0.000 0.810 117 L CB 1.863 43.937 42.059 0.026 0.000 1.240 117 L HN 0.686 nan 8.230 nan 0.000 0.427 118 S N 1.010 116.730 115.700 0.032 0.000 2.560 118 S HA -0.030 4.437 4.470 -0.005 0.000 0.284 118 S C 0.703 175.322 174.600 0.031 0.000 1.327 118 S CA -0.303 57.917 58.200 0.033 0.000 1.055 118 S CB 0.619 63.840 63.200 0.034 0.000 0.868 118 S HN 0.678 nan 8.310 nan 0.000 0.506 119 D N 2.963 123.381 120.400 0.030 0.000 2.190 119 D HA -0.122 4.515 4.640 -0.005 0.000 0.200 119 D C 1.804 178.119 176.300 0.024 0.000 0.992 119 D CA 2.032 56.048 54.000 0.027 0.000 0.854 119 D CB -0.022 40.791 40.800 0.023 0.000 0.936 119 D HN 0.805 nan 8.370 nan 0.000 0.462 120 E N 0.632 120.846 120.200 0.024 0.000 2.012 120 E HA -0.195 4.152 4.350 -0.005 0.000 0.197 120 E C 1.669 178.283 176.600 0.023 0.000 1.007 120 E CA 1.242 57.655 56.400 0.021 0.000 0.816 120 E CB -0.108 29.604 29.700 0.021 0.000 0.762 120 E HN 0.318 nan 8.360 nan 0.000 0.451 121 D N 0.717 121.133 120.400 0.026 0.000 2.177 121 D HA -0.198 4.439 4.640 -0.005 0.000 0.189 121 D C 2.184 178.506 176.300 0.036 0.000 1.002 121 D CA 1.449 55.465 54.000 0.027 0.000 0.845 121 D CB -0.699 40.118 40.800 0.028 0.000 0.960 121 D HN 0.034 nan 8.370 nan 0.000 0.447 122 V N 2.041 121.980 119.914 0.042 0.000 2.370 122 V HA -0.258 3.859 4.120 -0.005 0.000 0.252 122 V C 1.940 178.060 176.094 0.044 0.000 1.068 122 V CA 2.014 64.345 62.300 0.051 0.000 1.061 122 V CB -0.496 31.348 31.823 0.035 0.000 0.656 122 V HN 0.134 nan 8.190 nan 0.000 0.455 123 D N -0.398 120.020 120.400 0.030 0.000 2.123 123 D HA -0.128 4.509 4.640 -0.005 0.000 0.200 123 D C 2.161 178.478 176.300 0.028 0.000 0.976 123 D CA 1.263 55.277 54.000 0.024 0.000 0.831 123 D CB -0.064 40.746 40.800 0.017 0.000 0.974 123 D HN 0.580 nan 8.370 nan 0.000 0.469 124 E N 0.500 120.715 120.200 0.026 0.000 2.006 124 E HA -0.128 4.219 4.350 -0.005 0.000 0.192 124 E C 2.149 178.768 176.600 0.031 0.000 0.993 124 E CA 0.210 56.623 56.400 0.020 0.000 0.808 124 E CB -0.152 29.555 29.700 0.010 0.000 0.764 124 E HN 0.045 nan 8.360 nan 0.000 0.449 125 I N 1.331 121.926 120.570 0.043 0.000 2.367 125 I HA -0.300 3.867 4.170 -0.005 0.000 0.256 125 I C 1.761 177.948 176.117 0.117 0.000 1.132 125 I CA 1.414 62.751 61.300 0.062 0.000 1.397 125 I CB -0.043 38.015 38.000 0.096 0.000 1.074 125 I HN 0.146 nan 8.210 nan 0.000 0.435 126 I N -0.171 120.472 120.570 0.122 0.000 2.339 126 I HA -0.151 4.016 4.170 -0.005 0.000 0.245 126 I C 2.744 178.908 176.117 0.078 0.000 1.096 126 I CA 1.129 62.514 61.300 0.140 0.000 1.408 126 I CB -0.949 37.096 38.000 0.075 0.000 1.092 126 I HN 0.153 nan 8.210 nan 0.000 0.423 127 K N 1.709 122.135 120.400 0.044 0.000 2.020 127 K HA -0.178 4.138 4.320 -0.005 0.000 0.212 127 K C 1.890 178.500 176.600 0.017 0.000 1.050 127 K CA 1.839 58.140 56.287 0.024 0.000 0.929 127 K CB -1.542 30.966 32.500 0.014 0.000 0.714 127 K HN 0.281 nan 8.250 nan 0.000 0.443 128 L N 1.127 122.354 121.223 0.007 0.000 1.933 128 L HA -0.198 4.139 4.340 -0.005 0.000 0.220 128 L C 3.061 179.921 176.870 -0.016 0.000 1.078 128 L CA 2.401 57.229 54.840 -0.020 0.000 0.773 128 L CB -1.256 40.776 42.059 -0.045 0.000 0.890 128 L HN 0.684 nan 8.230 nan 0.000 0.434 129 T N -2.949 111.602 114.554 -0.006 0.000 3.118 129 T HA -0.174 4.173 4.350 -0.005 0.000 0.269 129 T C 0.678 175.398 174.700 0.033 0.000 1.166 129 T CA 0.746 62.842 62.100 -0.007 0.000 1.073 129 T CB -0.995 67.866 68.868 -0.011 0.000 0.884 129 T HN 0.511 nan 8.240 nan 0.000 0.550 130 D N -0.478 119.942 120.400 0.033 0.000 2.802 130 D HA -0.153 4.483 4.640 -0.005 0.000 0.229 130 D C -0.210 176.119 176.300 0.048 0.000 1.203 130 D CA 0.153 54.172 54.000 0.031 0.000 0.712 130 D CB -1.441 39.368 40.800 0.015 0.000 0.973 130 D HN 0.495 nan 8.370 nan 0.000 0.407 131 L N 1.197 122.465 121.223 0.075 0.000 2.490 131 L HA 0.649 4.986 4.340 -0.005 0.000 0.245 131 L C 0.336 177.219 176.870 0.022 0.000 1.185 131 L CA 0.403 55.286 54.840 0.073 0.000 0.813 131 L CB 1.011 43.125 42.059 0.091 0.000 1.233 131 L HN 0.511 nan 8.230 nan 0.000 0.489 132 Q N -0.528 119.271 119.800 -0.002 0.000 2.721 132 Q HA 0.340 4.676 4.340 -0.005 0.000 0.282 132 Q C -1.997 173.988 176.000 -0.025 0.000 0.932 132 Q CA -0.692 55.105 55.803 -0.011 0.000 0.816 132 Q CB 1.377 30.115 28.738 -0.000 0.000 1.506 132 Q HN 0.691 nan 8.270 nan 0.000 0.399 133 E N 0.843 121.034 120.200 -0.016 0.000 2.299 133 E HA 0.375 4.722 4.350 -0.005 0.000 0.260 133 E C -1.038 175.570 176.600 0.013 0.000 0.944 133 E CA -0.873 55.522 56.400 -0.008 0.000 0.815 133 E CB 1.338 31.033 29.700 -0.009 0.000 1.252 133 E HN 0.604 nan 8.360 nan 0.000 0.418 134 D N 0.468 120.891 120.400 0.038 0.000 2.469 134 D HA 0.062 4.699 4.640 -0.005 0.000 0.278 134 D C 0.978 177.301 176.300 0.038 0.000 1.231 134 D CA -0.495 53.535 54.000 0.049 0.000 1.075 134 D CB 0.312 41.166 40.800 0.090 0.000 1.121 134 D HN 0.236 nan 8.370 nan 0.000 0.571 135 L N -0.853 120.392 121.223 0.037 0.000 2.376 135 L HA 0.051 4.388 4.340 -0.005 0.000 0.219 135 L C 1.976 178.862 176.870 0.025 0.000 1.133 135 L CA 1.160 56.015 54.840 0.025 0.000 0.816 135 L CB -1.057 41.015 42.059 0.021 0.000 0.933 135 L HN 0.390 nan 8.230 nan 0.000 0.449 136 E N 0.120 120.343 120.200 0.038 0.000 2.481 136 E HA 0.115 4.462 4.350 -0.005 0.000 0.195 136 E C 1.546 178.167 176.600 0.036 0.000 1.047 136 E CA 0.520 56.940 56.400 0.033 0.000 0.867 136 E CB -0.049 29.676 29.700 0.041 0.000 0.858 136 E HN 0.477 nan 8.360 nan 0.000 0.513 137 G N 1.973 110.796 108.800 0.037 0.000 2.155 137 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.257 137 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.257 137 G C -0.082 174.837 174.900 0.032 0.000 0.983 137 G CA 0.153 45.268 45.100 0.026 0.000 0.676 137 G HN 0.175 nan 8.290 nan 0.000 0.528 138 N N -0.332 118.415 118.700 0.078 0.000 2.489 138 N HA 0.668 5.405 4.740 -0.005 0.000 0.284 138 N C 0.283 175.827 175.510 0.057 0.000 1.158 138 N CA 0.238 53.357 53.050 0.115 0.000 0.965 138 N CB 2.262 40.929 38.487 0.300 0.000 1.195 138 N HN 0.749 nan 8.380 nan 0.000 0.506 139 V N -1.884 118.008 119.914 -0.035 0.000 2.864 139 V HA 0.499 4.616 4.120 -0.005 0.000 0.314 139 V C 0.067 175.984 176.094 -0.296 0.000 1.073 139 V CA -1.003 61.205 62.300 -0.154 0.000 0.956 139 V CB 2.242 33.962 31.823 -0.171 0.000 1.023 139 V HN 0.423 nan 8.190 nan 0.000 0.435 140 K N 2.384 122.576 120.400 -0.347 0.000 2.229 140 K HA 0.271 4.587 4.320 -0.005 0.000 0.247 140 K C 0.763 177.321 176.600 -0.070 0.000 1.117 140 K CA -0.336 55.722 56.287 -0.381 0.000 1.036 140 K CB -0.090 32.165 32.500 -0.409 0.000 1.654 140 K HN 0.985 nan 8.250 nan 0.000 0.405 141 Y N 0.187 120.321 120.300 -0.277 0.000 2.207 141 Y HA -0.214 4.333 4.550 -0.005 0.000 0.287 141 Y C 1.741 177.595 175.900 -0.078 0.000 1.156 141 Y CA 0.778 58.727 58.100 -0.251 0.000 1.182 141 Y CB -0.148 37.999 38.460 -0.520 0.000 0.979 141 Y HN 0.449 nan 8.280 nan 0.000 0.521 142 E N 1.588 121.394 120.200 -0.657 0.000 2.149 142 E HA -0.372 3.975 4.350 -0.005 0.000 0.215 142 E C 1.474 178.041 176.600 -0.056 0.000 1.055 142 E CA 2.417 58.543 56.400 -0.458 0.000 0.870 142 E CB -0.447 29.062 29.700 -0.319 0.000 0.764 142 E HN 0.757 nan 8.360 nan 0.000 0.463 143 D N -1.131 119.251 120.400 -0.029 0.000 2.088 143 D HA -0.201 4.436 4.640 -0.005 0.000 0.196 143 D C 2.063 178.408 176.300 0.075 0.000 0.983 143 D CA 1.774 55.788 54.000 0.023 0.000 0.846 143 D CB -0.602 40.200 40.800 0.003 0.000 0.992 143 D HN 0.208 nan 8.370 nan 0.000 0.448 144 F N 0.639 120.559 119.950 -0.050 0.000 2.085 144 F HA -0.328 4.195 4.527 -0.005 0.000 0.293 144 F C 1.842 177.659 175.800 0.028 0.000 1.062 144 F CA 1.932 59.913 58.000 -0.032 0.000 1.267 144 F CB -0.519 38.439 39.000 -0.070 0.000 1.001 144 F HN 0.033 nan 8.300 nan 0.000 0.492 145 V N -0.211 119.772 119.914 0.115 0.000 2.970 145 V HA -0.214 3.903 4.120 -0.005 0.000 0.260 145 V C 2.130 178.306 176.094 0.136 0.000 1.100 145 V CA 1.937 64.336 62.300 0.166 0.000 1.122 145 V CB -0.678 31.364 31.823 0.366 0.000 0.721 145 V HN 0.347 nan 8.190 nan 0.000 0.483 146 K N 0.022 120.460 120.400 0.063 0.000 2.211 146 K HA 0.017 4.333 4.320 -0.005 0.000 0.201 146 K C 2.156 178.704 176.600 -0.088 0.000 1.052 146 K CA 0.544 56.816 56.287 -0.025 0.000 0.973 146 K CB 0.008 32.457 32.500 -0.085 0.000 0.766 146 K HN 0.395 nan 8.250 nan 0.000 0.466 147 K N 0.845 121.167 120.400 -0.130 0.000 1.973 147 K HA -0.107 4.210 4.320 -0.005 0.000 0.210 147 K C 2.102 178.587 176.600 -0.191 0.000 1.045 147 K CA 1.290 57.481 56.287 -0.159 0.000 0.937 147 K CB -0.486 31.905 32.500 -0.182 0.000 0.721 147 K HN -0.041 nan 8.250 nan 0.000 0.438 148 V N 1.491 121.219 119.914 -0.310 0.000 2.380 148 V HA -0.287 3.829 4.120 -0.005 0.000 0.251 148 V C 2.037 178.068 176.094 -0.105 0.000 1.063 148 V CA 1.774 63.921 62.300 -0.254 0.000 1.055 148 V CB -0.219 31.377 31.823 -0.378 0.000 0.657 148 V HN 0.382 nan 8.190 nan 0.000 0.455 149 M N -0.075 119.492 119.600 -0.053 0.000 2.200 149 M HA 0.093 4.570 4.480 -0.005 0.000 0.265 149 M C 1.631 177.905 176.300 -0.043 0.000 1.066 149 M CA 1.720 57.017 55.300 -0.004 0.000 1.127 149 M CB -0.185 32.438 32.600 0.038 0.000 1.379 149 M HN 0.469 nan 8.290 nan 0.000 0.420 150 A N 1.232 124.012 122.820 -0.067 0.000 2.648 150 A HA 0.457 4.774 4.320 -0.005 0.000 0.269 150 A C 0.901 178.448 177.584 -0.062 0.000 1.392 150 A CA 0.367 52.364 52.037 -0.067 0.000 1.019 150 A CB -1.653 17.299 19.000 -0.079 0.000 1.009 150 A HN 0.660 nan 8.150 nan 0.000 0.565 151 G N 0.576 109.339 108.800 -0.062 0.000 2.915 151 G HA2 -0.216 3.740 3.960 -0.005 0.000 0.291 151 G HA3 -0.216 3.740 3.960 -0.005 0.000 0.291 151 G C -0.914 173.924 174.900 -0.103 0.000 1.445 151 G CA -0.232 44.831 45.100 -0.062 0.000 0.938 151 G HN 0.361 nan 8.290 nan 0.000 0.556 152 P HA -0.037 nan 4.420 nan 0.000 0.199 152 P C 0.554 177.663 177.300 -0.318 0.000 1.118 152 P CA 1.463 64.347 63.100 -0.361 0.000 0.913 152 P CB -0.190 31.117 31.700 -0.656 0.000 0.738 153 Y N 1.436 121.727 120.300 -0.015 0.000 2.486 153 Y HA 0.301 4.848 4.550 -0.005 0.000 0.348 153 Y C -0.960 174.929 175.900 -0.019 0.000 1.000 153 Y CA -2.271 55.820 58.100 -0.014 0.000 1.253 153 Y CB -1.345 37.110 38.460 -0.009 0.000 1.140 153 Y HN 0.178 nan 8.280 nan 0.000 0.526 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.126 63.100 0.043 0.000 0.800 154 P CB 0.000 31.704 31.700 0.007 0.000 0.726