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 1ude_1_C DATA FIRST_RESID 4 DATA SEQUENCE FHDLEPGPNV PEVVYALIEI PKGSRNKYEL DKETGLLKLD RVLYTPFHYP DATA SEQUENCE VDYGIIPRTW YEDGDPFDIM VIMREPTYPL TIIEARPIGL FKMIDSGDKD DATA SEQUENCE YKVLAVPVED PYFKDWKDIS DVPKAFLDEI AHFFKRYKEL EXGKEIIVEG DATA SEQUENCE WEGAEAAKRE ILRAIEMY 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.688 175.800 -0.187 0.000 0.967 4 F CA 0.000 57.843 58.000 -0.262 0.000 1.383 4 F CB 0.000 38.950 39.000 -0.083 0.000 1.145 5 H N 4.338 123.180 119.070 -0.379 0.000 1.580 5 H HA -0.031 4.525 4.556 0.001 0.000 0.320 5 H C 0.372 175.712 175.328 0.021 0.000 0.711 5 H CA 1.682 57.600 56.048 -0.218 0.000 1.150 5 H CB -1.331 28.379 29.762 -0.088 0.000 1.392 5 H HN 0.749 nan 8.280 nan 0.000 0.300 6 D N 0.447 121.014 120.400 0.278 0.000 5.791 6 D HA -0.117 4.524 4.640 0.001 0.000 0.232 6 D C -1.262 175.170 176.300 0.221 0.000 1.696 6 D CA 0.265 54.410 54.000 0.242 0.000 1.436 6 D CB -0.805 40.092 40.800 0.162 0.000 0.597 6 D HN 0.589 nan 8.370 nan 0.000 0.322 7 L N 2.450 123.800 121.223 0.212 0.000 3.882 7 L HA 0.101 4.442 4.340 0.001 0.000 0.266 7 L C -0.903 176.077 176.870 0.184 0.000 1.003 7 L CA -0.624 54.323 54.840 0.178 0.000 1.166 7 L CB 1.033 43.186 42.059 0.157 0.000 1.952 7 L HN 0.288 nan 8.230 nan 0.000 0.567 8 E N 6.278 126.596 120.200 0.196 0.000 2.606 8 E HA -0.004 4.346 4.350 0.001 0.000 0.248 8 E C -1.709 174.983 176.600 0.153 0.000 1.005 8 E CA -0.918 55.572 56.400 0.149 0.000 0.946 8 E CB 0.123 29.895 29.700 0.121 0.000 0.928 8 E HN 0.283 nan 8.360 nan 0.000 0.494 9 P HA -0.211 nan 4.420 nan 0.000 0.219 9 P C 0.105 177.354 177.300 -0.086 0.000 1.149 9 P CA 1.852 64.963 63.100 0.018 0.000 0.835 9 P CB 0.180 31.878 31.700 -0.003 0.000 0.778 10 G N -3.285 105.276 108.800 -0.397 0.000 2.351 10 G HA2 0.167 4.127 3.960 0.001 0.000 0.296 10 G HA3 0.167 4.127 3.960 0.001 0.000 0.296 10 G C -2.927 171.615 174.900 -0.598 0.000 1.685 10 G CA -0.710 43.868 45.100 -0.870 0.000 0.936 10 G HN -0.343 nan 8.290 nan 0.000 0.714 11 P HA 0.068 nan 4.420 nan 0.000 0.239 11 P C 0.840 178.040 177.300 -0.166 0.000 1.184 11 P CA 1.094 64.010 63.100 -0.306 0.000 0.760 11 P CB 0.313 31.867 31.700 -0.243 0.000 0.884 12 N N -2.254 116.349 118.700 -0.162 0.000 1.983 12 N HA 0.018 4.759 4.740 0.001 0.000 0.234 12 N C -0.435 175.032 175.510 -0.072 0.000 1.339 12 N CA 0.466 53.463 53.050 -0.089 0.000 0.826 12 N CB 0.778 39.227 38.487 -0.065 0.000 1.156 12 N HN -0.324 nan 8.380 nan 0.000 0.468 13 V N -1.965 117.892 119.914 -0.095 0.000 3.770 13 V HA -0.257 3.864 4.120 0.001 0.000 0.537 13 V C -1.725 174.344 176.094 -0.041 0.000 0.682 13 V CA -0.068 62.195 62.300 -0.063 0.000 2.099 13 V CB -1.864 29.936 31.823 -0.039 0.000 2.497 13 V HN 0.175 nan 8.190 nan 0.000 0.519 14 P HA -0.307 nan 4.420 nan 0.000 0.249 14 P C 0.950 178.240 177.300 -0.016 0.000 0.698 14 P CA 2.833 65.927 63.100 -0.010 0.000 1.095 14 P CB -0.409 31.288 31.700 -0.005 0.000 0.704 15 E N -0.786 119.403 120.200 -0.019 0.000 2.797 15 E HA 0.157 4.508 4.350 0.001 0.000 0.315 15 E C 0.218 176.801 176.600 -0.029 0.000 0.666 15 E CA -0.092 56.298 56.400 -0.015 0.000 1.587 15 E CB -0.752 28.944 29.700 -0.006 0.000 1.775 15 E HN -0.110 nan 8.360 nan 0.000 0.522 16 V N 2.767 122.662 119.914 -0.033 0.000 2.596 16 V HA -0.022 4.099 4.120 0.001 0.000 0.260 16 V C 0.200 176.240 176.094 -0.090 0.000 0.968 16 V CA 0.207 62.482 62.300 -0.042 0.000 1.172 16 V CB -1.137 30.660 31.823 -0.043 0.000 1.014 16 V HN 0.110 nan 8.190 nan 0.000 0.468 17 V N 6.186 126.066 119.914 -0.057 0.000 2.834 17 V HA 0.472 4.593 4.120 0.001 0.000 0.313 17 V C -0.501 175.626 176.094 0.055 0.000 1.060 17 V CA -0.761 61.498 62.300 -0.068 0.000 0.989 17 V CB 2.172 33.959 31.823 -0.059 0.000 1.041 17 V HN 0.688 nan 8.190 nan 0.000 0.459 18 Y N 3.956 124.225 120.300 -0.050 0.000 2.504 18 Y HA 0.599 5.150 4.550 0.001 0.000 0.339 18 Y C 0.617 176.477 175.900 -0.068 0.000 0.974 18 Y CA -0.823 57.248 58.100 -0.049 0.000 1.232 18 Y CB 1.232 39.669 38.460 -0.038 0.000 1.108 18 Y HN 0.762 nan 8.280 nan 0.000 0.509 19 A N 5.672 128.540 122.820 0.079 0.000 2.276 19 A HA 0.320 4.641 4.320 0.001 0.000 0.300 19 A C -0.610 176.957 177.584 -0.029 0.000 1.235 19 A CA -0.551 51.481 52.037 -0.008 0.000 0.867 19 A CB 0.485 19.464 19.000 -0.035 0.000 1.137 19 A HN 0.725 nan 8.150 nan 0.000 0.527 20 L N 6.128 127.331 121.223 -0.034 0.000 2.417 20 L HA 0.289 4.629 4.340 0.001 0.000 0.258 20 L C -0.441 176.426 176.870 -0.004 0.000 1.088 20 L CA -0.511 54.313 54.840 -0.026 0.000 0.975 20 L CB -0.240 41.808 42.059 -0.018 0.000 1.341 20 L HN 0.536 nan 8.230 nan 0.000 0.431 21 I N 3.020 123.588 120.570 -0.004 0.000 2.948 21 I HA -0.159 4.012 4.170 0.001 0.000 0.303 21 I C 1.222 177.362 176.117 0.038 0.000 1.224 21 I CA 0.864 62.175 61.300 0.018 0.000 1.442 21 I CB 0.321 38.325 38.000 0.007 0.000 1.328 21 I HN 0.654 nan 8.210 nan 0.000 0.578 22 E N 4.321 124.571 120.200 0.083 0.000 2.444 22 E HA 0.303 4.653 4.350 0.001 0.000 0.203 22 E C -0.130 176.518 176.600 0.079 0.000 0.847 22 E CA 0.139 56.595 56.400 0.092 0.000 1.142 22 E CB 0.655 30.460 29.700 0.174 0.000 1.125 22 E HN 0.470 nan 8.360 nan 0.000 0.521 23 I N 4.333 124.943 120.570 0.068 0.000 2.405 23 I HA 0.246 4.417 4.170 0.001 0.000 0.280 23 I C -2.458 173.621 176.117 -0.063 0.000 1.027 23 I CA -2.433 58.843 61.300 -0.041 0.000 1.161 23 I CB 1.447 39.168 38.000 -0.465 0.000 1.300 23 I HN -0.159 nan 8.210 nan 0.000 0.463 24 P HA -0.016 nan 4.420 nan 0.000 0.268 24 P C -0.399 176.870 177.300 -0.051 0.000 1.204 24 P CA -0.296 62.766 63.100 -0.063 0.000 0.768 24 P CB 0.888 32.513 31.700 -0.125 0.000 0.842 25 K N 2.214 122.603 120.400 -0.018 0.000 2.559 25 K HA 0.021 4.341 4.320 0.001 0.000 0.279 25 K C 1.216 177.811 176.600 -0.008 0.000 0.967 25 K CA 1.185 57.480 56.287 0.012 0.000 1.000 25 K CB -0.693 31.815 32.500 0.014 0.000 0.890 25 K HN 0.789 nan 8.250 nan 0.000 0.501 26 G N 1.482 110.298 108.800 0.027 0.000 2.241 26 G HA2 -0.302 3.659 3.960 0.001 0.000 0.244 26 G HA3 -0.302 3.659 3.960 0.001 0.000 0.244 26 G C 0.153 174.970 174.900 -0.138 0.000 0.998 26 G CA 0.362 45.478 45.100 0.027 0.000 0.621 26 G HN 0.822 nan 8.290 nan 0.000 0.519 27 S N -0.133 115.500 115.700 -0.111 0.000 2.576 27 S HA 0.555 5.025 4.470 0.001 0.000 0.276 27 S C 1.294 175.799 174.600 -0.158 0.000 1.339 27 S CA 0.744 58.840 58.200 -0.173 0.000 1.039 27 S CB 1.340 64.487 63.200 -0.088 0.000 0.902 27 S HN 0.666 nan 8.310 nan 0.000 0.516 28 R N 2.795 123.164 120.500 -0.218 0.000 2.344 28 R HA 0.232 4.573 4.340 0.001 0.000 0.209 28 R C -0.435 175.847 176.300 -0.030 0.000 0.886 28 R CA -0.166 55.926 56.100 -0.013 0.000 1.040 28 R CB 0.060 30.362 30.300 0.003 0.000 1.114 28 R HN 0.525 nan 8.270 nan 0.000 0.547 29 N N 2.226 120.799 118.700 -0.211 0.000 2.458 29 N HA 0.009 4.750 4.740 0.001 0.000 0.270 29 N C -1.232 173.926 175.510 -0.587 0.000 1.102 29 N CA 0.159 52.956 53.050 -0.422 0.000 0.967 29 N CB 1.655 39.733 38.487 -0.681 0.000 1.078 29 N HN 0.108 nan 8.380 nan 0.000 0.471 30 K N 3.464 123.643 120.400 -0.369 0.000 2.263 30 K HA 0.183 4.503 4.320 0.001 0.000 0.282 30 K C -0.800 175.618 176.600 -0.304 0.000 1.089 30 K CA -0.284 55.848 56.287 -0.258 0.000 0.907 30 K CB 0.205 32.712 32.500 0.011 0.000 1.148 30 K HN 0.388 nan 8.250 nan 0.000 0.470 31 Y N 1.904 122.155 120.300 -0.083 0.000 2.458 31 Y HA 0.361 4.911 4.550 0.001 0.000 0.322 31 Y C 0.252 176.154 175.900 0.003 0.000 1.259 31 Y CA -0.540 57.541 58.100 -0.032 0.000 1.302 31 Y CB 1.464 39.899 38.460 -0.043 0.000 1.314 31 Y HN 0.588 nan 8.280 nan 0.000 0.509 32 E N 0.331 120.660 120.200 0.214 0.000 2.392 32 E HA 0.432 4.783 4.350 0.001 0.000 0.279 32 E C -2.249 174.424 176.600 0.122 0.000 0.964 32 E CA -0.885 55.605 56.400 0.151 0.000 0.777 32 E CB 1.836 31.606 29.700 0.118 0.000 1.249 32 E HN 0.463 nan 8.360 nan 0.000 0.449 33 L N 2.717 124.005 121.223 0.109 0.000 2.275 33 L HA 0.422 4.763 4.340 0.001 0.000 0.288 33 L C -0.798 176.104 176.870 0.054 0.000 1.046 33 L CA -0.114 54.771 54.840 0.074 0.000 0.805 33 L CB 1.294 43.404 42.059 0.085 0.000 1.193 33 L HN 0.480 nan 8.230 nan 0.000 0.426 34 D N 2.384 122.804 120.400 0.032 0.000 2.210 34 D HA 0.102 4.743 4.640 0.001 0.000 0.249 34 D C 0.355 176.652 176.300 -0.005 0.000 1.062 34 D CA -0.223 53.789 54.000 0.019 0.000 0.891 34 D CB 2.118 42.932 40.800 0.025 0.000 1.186 34 D HN 0.449 nan 8.370 nan 0.000 0.432 35 K N 1.976 122.358 120.400 -0.030 0.000 2.314 35 K HA -0.054 4.267 4.320 0.001 0.000 0.198 35 K C 1.283 177.876 176.600 -0.013 0.000 1.045 35 K CA 0.882 57.132 56.287 -0.062 0.000 0.988 35 K CB 0.202 32.625 32.500 -0.127 0.000 0.783 35 K HN 0.191 nan 8.250 nan 0.000 0.484 36 E N -0.918 119.275 120.200 -0.012 0.000 2.478 36 E HA -0.007 4.343 4.350 0.001 0.000 0.194 36 E C 1.114 177.709 176.600 -0.008 0.000 1.045 36 E CA 0.829 57.216 56.400 -0.021 0.000 0.868 36 E CB 0.283 29.973 29.700 -0.018 0.000 0.885 36 E HN 0.320 nan 8.360 nan 0.000 0.505 37 T N -3.446 111.128 114.554 0.033 0.000 3.388 37 T HA 0.352 4.702 4.350 0.001 0.000 0.254 37 T C 1.157 175.938 174.700 0.135 0.000 1.002 37 T CA 0.998 63.125 62.100 0.045 0.000 1.164 37 T CB -0.017 68.868 68.868 0.027 0.000 1.184 37 T HN 0.211 nan 8.240 nan 0.000 0.399 38 G N 1.405 110.279 108.800 0.124 0.000 2.163 38 G HA2 -0.094 3.867 3.960 0.001 0.000 0.213 38 G HA3 -0.094 3.867 3.960 0.001 0.000 0.213 38 G C -0.084 174.833 174.900 0.027 0.000 0.991 38 G CA 0.246 45.405 45.100 0.098 0.000 0.653 38 G HN 0.656 nan 8.290 nan 0.000 0.518 39 L N -0.023 121.219 121.223 0.032 0.000 2.387 39 L HA 0.739 5.080 4.340 0.001 0.000 0.266 39 L C 0.817 177.692 176.870 0.008 0.000 1.059 39 L CA -1.287 53.562 54.840 0.014 0.000 0.801 39 L CB 1.147 43.217 42.059 0.018 0.000 1.223 39 L HN 0.154 nan 8.230 nan 0.000 0.456 40 L N 2.306 123.524 121.223 -0.009 0.000 2.397 40 L HA 0.266 4.607 4.340 0.001 0.000 0.271 40 L C -0.287 176.602 176.870 0.033 0.000 1.148 40 L CA 0.529 55.361 54.840 -0.014 0.000 0.825 40 L CB 0.517 42.518 42.059 -0.097 0.000 1.117 40 L HN 0.467 nan 8.230 nan 0.000 0.456 41 K N 4.268 124.721 120.400 0.088 0.000 2.468 41 K HA 0.424 4.745 4.320 0.001 0.000 0.252 41 K C -1.554 175.166 176.600 0.200 0.000 0.932 41 K CA -0.901 55.456 56.287 0.115 0.000 0.794 41 K CB 1.587 34.135 32.500 0.079 0.000 1.241 41 K HN 0.546 nan 8.250 nan 0.000 0.428 42 L N 4.285 125.621 121.223 0.189 0.000 2.418 42 L HA 0.138 4.478 4.340 0.001 0.000 0.274 42 L C 0.663 177.569 176.870 0.060 0.000 1.135 42 L CA 0.713 55.637 54.840 0.141 0.000 0.870 42 L CB 0.909 43.018 42.059 0.083 0.000 1.154 42 L HN 0.876 nan 8.230 nan 0.000 0.462 43 D N 4.212 124.625 120.400 0.022 0.000 2.338 43 D HA 0.056 4.697 4.640 0.001 0.000 0.224 43 D C 0.552 176.861 176.300 0.016 0.000 0.967 43 D CA 0.354 54.371 54.000 0.028 0.000 0.896 43 D CB 0.591 41.415 40.800 0.040 0.000 1.028 43 D HN 0.649 nan 8.370 nan 0.000 0.493 44 R N -1.226 119.267 120.500 -0.013 0.000 2.789 44 R HA 0.325 4.666 4.340 0.001 0.000 0.279 44 R C -2.128 174.175 176.300 0.005 0.000 1.010 44 R CA -0.599 55.519 56.100 0.029 0.000 0.855 44 R CB 1.008 31.350 30.300 0.070 0.000 1.312 44 R HN -0.206 nan 8.270 nan 0.000 0.479 45 V N 3.498 123.460 119.914 0.079 0.000 2.357 45 V HA 0.338 4.458 4.120 0.001 0.000 0.281 45 V C 0.266 176.485 176.094 0.208 0.000 1.015 45 V CA -0.892 61.450 62.300 0.071 0.000 0.827 45 V CB 1.278 33.108 31.823 0.012 0.000 1.018 45 V HN 0.589 nan 8.190 nan 0.000 0.432 46 L N 4.671 126.028 121.223 0.223 0.000 2.837 46 L HA -0.141 4.200 4.340 0.001 0.000 0.300 46 L C 1.206 178.285 176.870 0.349 0.000 1.211 46 L CA 0.623 55.637 54.840 0.289 0.000 0.890 46 L CB -0.134 42.131 42.059 0.343 0.000 1.200 46 L HN 0.686 nan 8.230 nan 0.000 0.492 47 Y N 1.232 121.556 120.300 0.039 0.000 2.574 47 Y HA -0.065 4.485 4.550 0.001 0.000 0.294 47 Y C 1.570 177.483 175.900 0.020 0.000 1.142 47 Y CA 0.020 58.130 58.100 0.017 0.000 1.314 47 Y CB -0.498 37.956 38.460 -0.010 0.000 0.991 47 Y HN 0.565 nan 8.280 nan 0.000 0.555 48 T N -0.457 114.220 114.554 0.206 0.000 2.940 48 T HA 0.284 4.634 4.350 0.001 0.000 0.288 48 T C -2.405 172.348 174.700 0.089 0.000 1.045 48 T CA -2.073 60.066 62.100 0.065 0.000 1.018 48 T CB 2.018 70.833 68.868 -0.089 0.000 1.151 48 T HN -0.204 nan 8.240 nan 0.000 0.529 49 P HA 0.225 nan 4.420 nan 0.000 0.246 49 P C -0.827 176.520 177.300 0.078 0.000 1.686 49 P CA -0.158 62.960 63.100 0.030 0.000 0.867 49 P CB -0.752 30.913 31.700 -0.059 0.000 1.733 50 F N 0.585 120.623 119.950 0.147 0.000 2.385 50 F HA 0.281 4.809 4.527 0.001 0.000 0.336 50 F C 1.320 177.342 175.800 0.370 0.000 1.100 50 F CA -0.699 57.409 58.000 0.180 0.000 1.116 50 F CB 1.088 40.234 39.000 0.243 0.000 1.166 50 F HN 0.050 nan 8.300 nan 0.000 0.511 51 H N 2.535 121.772 119.070 0.278 0.000 2.538 51 H HA 0.186 4.743 4.556 0.001 0.000 0.353 51 H C -1.032 174.215 175.328 -0.136 0.000 1.109 51 H CA -1.227 54.897 56.048 0.127 0.000 1.192 51 H CB 1.598 31.407 29.762 0.080 0.000 1.555 51 H HN 0.447 nan 8.280 nan 0.000 0.518 52 Y N 3.667 123.834 120.300 -0.221 0.000 2.811 52 Y HA -0.073 4.478 4.550 0.001 0.000 0.334 52 Y C -1.229 174.390 175.900 -0.469 0.000 1.247 52 Y CA -1.127 56.620 58.100 -0.588 0.000 1.526 52 Y CB 0.460 38.740 38.460 -0.300 0.000 1.284 52 Y HN 0.565 nan 8.280 nan 0.000 0.586 53 P HA 0.021 nan 4.420 nan 0.000 0.251 53 P C -0.590 176.674 177.300 -0.060 0.000 1.223 53 P CA 0.827 63.747 63.100 -0.300 0.000 0.796 53 P CB 0.426 31.826 31.700 -0.500 0.000 1.068 54 V N -4.454 115.448 119.914 -0.019 0.000 3.216 54 V HA 0.529 4.650 4.120 0.001 0.000 0.302 54 V C -1.404 174.762 176.094 0.120 0.000 1.286 54 V CA -1.261 61.089 62.300 0.082 0.000 1.048 54 V CB 1.389 33.281 31.823 0.115 0.000 1.081 54 V HN -0.358 nan 8.190 nan 0.000 0.442 55 D N 1.326 121.776 120.400 0.082 0.000 2.390 55 D HA 0.385 5.026 4.640 0.001 0.000 0.249 55 D C -1.087 175.306 176.300 0.155 0.000 1.144 55 D CA 0.701 54.748 54.000 0.078 0.000 0.880 55 D CB 0.758 41.569 40.800 0.017 0.000 1.182 55 D HN 0.726 nan 8.370 nan 0.000 0.451 56 Y N 1.418 121.747 120.300 0.049 0.000 2.328 56 Y HA 0.551 5.102 4.550 0.001 0.000 0.337 56 Y C 0.452 176.391 175.900 0.066 0.000 0.966 56 Y CA -0.196 57.969 58.100 0.109 0.000 1.136 56 Y CB 1.101 39.687 38.460 0.210 0.000 1.170 56 Y HN 0.418 nan 8.280 nan 0.000 0.470 57 G N 5.094 113.791 108.800 -0.172 0.000 3.021 57 G HA2 0.624 4.585 3.960 0.001 0.000 0.290 57 G HA3 0.624 4.585 3.960 0.001 0.000 0.290 57 G C -1.569 173.245 174.900 -0.144 0.000 1.291 57 G CA -0.747 44.308 45.100 -0.075 0.000 0.834 57 G HN 0.833 nan 8.290 nan 0.000 0.564 58 I N -2.453 118.080 120.570 -0.061 0.000 2.894 58 I HA 0.667 4.838 4.170 0.001 0.000 0.302 58 I C -1.406 174.657 176.117 -0.089 0.000 1.188 58 I CA -1.374 59.893 61.300 -0.056 0.000 1.014 58 I CB 2.467 40.474 38.000 0.011 0.000 1.242 58 I HN 0.354 nan 8.210 nan 0.000 0.430 59 I N 4.733 125.248 120.570 -0.091 0.000 2.312 59 I HA 0.392 4.562 4.170 0.001 0.000 0.291 59 I C -2.091 173.878 176.117 -0.247 0.000 1.031 59 I CA -1.798 59.440 61.300 -0.103 0.000 1.293 59 I CB 0.820 38.790 38.000 -0.050 0.000 1.403 59 I HN 0.339 nan 8.210 nan 0.000 0.484 60 P HA -0.027 nan 4.420 nan 0.000 0.271 60 P C -0.132 176.941 177.300 -0.378 0.000 1.233 60 P CA -0.131 62.597 63.100 -0.619 0.000 0.795 60 P CB 0.294 31.881 31.700 -0.188 0.000 0.936 61 R N -2.114 118.182 120.500 -0.341 0.000 3.358 61 R HA -0.161 4.180 4.340 0.001 0.000 0.248 61 R C 0.329 176.660 176.300 0.050 0.000 0.981 61 R CA 1.076 57.188 56.100 0.019 0.000 0.662 61 R CB -2.402 27.960 30.300 0.103 0.000 1.037 61 R HN 0.687 nan 8.270 nan 0.000 0.460 62 T N -3.764 110.797 114.554 0.011 0.000 2.926 62 T HA 0.662 5.013 4.350 0.001 0.000 0.289 62 T C -0.874 173.974 174.700 0.246 0.000 1.054 62 T CA -0.901 61.296 62.100 0.162 0.000 1.015 62 T CB 2.693 71.692 68.868 0.219 0.000 1.167 62 T HN 0.326 nan 8.240 nan 0.000 0.526 63 W N 1.365 122.715 121.300 0.084 0.000 3.326 63 W HA 0.536 5.196 4.660 0.001 0.000 0.333 63 W C -2.742 173.778 176.519 0.002 0.000 1.108 63 W CA -1.787 55.596 57.345 0.064 0.000 1.245 63 W CB 1.557 31.043 29.460 0.043 0.000 1.331 63 W HN 0.819 nan 8.180 nan 0.000 0.464 64 Y N 5.987 126.467 120.300 0.300 0.000 2.326 64 Y HA 0.193 4.744 4.550 0.001 0.000 0.331 64 Y C 1.539 177.503 175.900 0.108 0.000 0.962 64 Y CA -0.215 57.880 58.100 -0.009 0.000 1.167 64 Y CB 1.105 39.378 38.460 -0.311 0.000 1.148 64 Y HN 0.683 nan 8.280 nan 0.000 0.463 65 E N 1.230 121.367 120.200 -0.106 0.000 2.732 65 E HA -0.407 3.943 4.350 0.001 0.000 0.280 65 E C 0.821 177.490 176.600 0.116 0.000 1.225 65 E CA 2.078 58.439 56.400 -0.065 0.000 1.228 65 E CB -0.198 29.357 29.700 -0.241 0.000 1.032 65 E HN 0.860 nan 8.360 nan 0.000 0.384 66 D N -1.115 119.419 120.400 0.223 0.000 2.349 66 D HA 0.043 4.684 4.640 0.001 0.000 0.215 66 D C 1.521 177.952 176.300 0.218 0.000 1.016 66 D CA 1.015 55.121 54.000 0.175 0.000 0.870 66 D CB 0.653 41.537 40.800 0.140 0.000 0.917 66 D HN 0.381 nan 8.370 nan 0.000 0.524 67 G N 0.654 109.669 108.800 0.359 0.000 2.349 67 G HA2 -0.254 3.707 3.960 0.001 0.000 0.213 67 G HA3 -0.254 3.707 3.960 0.001 0.000 0.213 67 G C -0.040 174.836 174.900 -0.040 0.000 1.044 67 G CA 0.070 45.332 45.100 0.270 0.000 0.633 67 G HN 0.438 nan 8.290 nan 0.000 0.506 68 D N 3.245 123.685 120.400 0.066 0.000 2.364 68 D HA 0.465 5.105 4.640 0.001 0.000 0.236 68 D C -1.488 174.855 176.300 0.073 0.000 1.221 68 D CA -0.247 53.783 54.000 0.050 0.000 0.891 68 D CB 0.536 41.386 40.800 0.083 0.000 1.190 68 D HN 0.284 nan 8.370 nan 0.000 0.449 69 P HA 0.127 nan 4.420 nan 0.000 0.302 69 P C -0.646 176.763 177.300 0.180 0.000 1.301 69 P CA -0.370 62.803 63.100 0.120 0.000 0.745 69 P CB 0.357 32.123 31.700 0.110 0.000 1.331 70 F N 0.852 120.826 119.950 0.039 0.000 2.361 70 F HA 0.244 4.771 4.527 0.001 0.000 0.364 70 F C -0.116 175.643 175.800 -0.068 0.000 1.120 70 F CA -1.270 56.744 58.000 0.022 0.000 1.102 70 F CB -0.529 38.531 39.000 0.101 0.000 1.183 70 F HN 0.098 nan 8.300 nan 0.000 0.476 71 D N 5.819 126.384 120.400 0.275 0.000 2.389 71 D HA 0.242 4.882 4.640 0.001 0.000 0.247 71 D C -0.131 176.047 176.300 -0.203 0.000 1.128 71 D CA 0.483 54.457 54.000 -0.042 0.000 0.884 71 D CB 1.397 42.179 40.800 -0.031 0.000 1.194 71 D HN 0.535 nan 8.370 nan 0.000 0.441 72 I N 1.372 121.726 120.570 -0.361 0.000 2.569 72 I HA 0.279 4.450 4.170 0.001 0.000 0.290 72 I C -1.243 174.681 176.117 -0.322 0.000 1.088 72 I CA -0.865 60.252 61.300 -0.304 0.000 1.047 72 I CB 1.040 38.898 38.000 -0.236 0.000 1.237 72 I HN 0.140 nan 8.210 nan 0.000 0.421 73 M N 7.819 127.312 119.600 -0.179 0.000 2.061 73 M HA 0.410 4.891 4.480 0.001 0.000 0.346 73 M C -0.813 175.475 176.300 -0.020 0.000 1.112 73 M CA -0.763 54.504 55.300 -0.056 0.000 1.021 73 M CB 1.451 34.099 32.600 0.081 0.000 1.530 73 M HN 0.254 nan 8.290 nan 0.000 0.437 74 V N 4.637 124.533 119.914 -0.031 0.000 2.644 74 V HA 0.415 4.535 4.120 0.001 0.000 0.295 74 V C 0.164 176.221 176.094 -0.061 0.000 1.053 74 V CA -0.568 61.692 62.300 -0.066 0.000 0.987 74 V CB 1.864 33.641 31.823 -0.077 0.000 1.006 74 V HN 0.706 nan 8.190 nan 0.000 0.472 75 I N 4.616 125.078 120.570 -0.180 0.000 2.307 75 I HA 0.403 4.574 4.170 0.001 0.000 0.289 75 I C -0.245 175.678 176.117 -0.322 0.000 1.021 75 I CA -0.015 61.166 61.300 -0.198 0.000 1.224 75 I CB 1.217 39.031 38.000 -0.309 0.000 1.376 75 I HN 0.563 nan 8.210 nan 0.000 0.470 76 M N 5.623 125.165 119.600 -0.097 0.000 2.602 76 M HA 0.447 4.927 4.480 0.001 0.000 0.312 76 M C 0.771 177.071 176.300 0.000 0.000 1.181 76 M CA -0.201 55.076 55.300 -0.039 0.000 0.910 76 M CB 2.167 34.743 32.600 -0.040 0.000 1.723 76 M HN 0.349 nan 8.290 nan 0.000 0.459 77 R N 0.385 120.874 120.500 -0.018 0.000 2.052 77 R HA 0.074 4.415 4.340 0.001 0.000 0.224 77 R C -0.058 176.196 176.300 -0.077 0.000 1.149 77 R CA 0.813 56.848 56.100 -0.109 0.000 0.962 77 R CB 0.120 30.284 30.300 -0.227 0.000 0.856 77 R HN 0.694 nan 8.270 nan 0.000 0.433 78 E N 2.585 122.747 120.200 -0.064 0.000 2.151 78 E HA 0.232 4.583 4.350 0.001 0.000 0.275 78 E C -2.352 174.211 176.600 -0.061 0.000 0.936 78 E CA -2.511 53.854 56.400 -0.058 0.000 0.777 78 E CB 1.452 31.123 29.700 -0.048 0.000 1.108 78 E HN -0.068 nan 8.360 nan 0.000 0.401 79 P HA -0.010 nan 4.420 nan 0.000 0.271 79 P C 0.021 177.224 177.300 -0.161 0.000 1.218 79 P CA -0.138 62.898 63.100 -0.106 0.000 0.780 79 P CB 1.231 32.861 31.700 -0.118 0.000 0.901 80 T N 0.362 114.838 114.554 -0.130 0.000 3.717 80 T HA 0.328 4.679 4.350 0.001 0.000 0.326 80 T C -0.348 174.177 174.700 -0.293 0.000 1.248 80 T CA 0.032 62.075 62.100 -0.093 0.000 0.896 80 T CB -0.125 68.758 68.868 0.025 0.000 2.155 80 T HN 0.318 nan 8.240 nan 0.000 0.537 81 Y N 1.158 121.428 120.300 -0.049 0.000 2.442 81 Y HA 0.492 5.042 4.550 0.001 0.000 0.344 81 Y C -2.385 173.463 175.900 -0.085 0.000 0.976 81 Y CA -2.679 55.379 58.100 -0.070 0.000 1.040 81 Y CB 1.686 40.105 38.460 -0.069 0.000 1.228 81 Y HN 0.447 nan 8.280 nan 0.000 0.451 82 P HA -0.046 nan 4.420 nan 0.000 0.264 82 P C 0.097 177.388 177.300 -0.016 0.000 1.179 82 P CA 0.691 63.757 63.100 -0.058 0.000 0.763 82 P CB 0.858 32.437 31.700 -0.202 0.000 0.806 83 L N -1.581 119.632 121.223 -0.017 0.000 4.351 83 L HA -0.150 4.191 4.340 0.001 0.000 0.410 83 L C -0.030 176.830 176.870 -0.016 0.000 1.150 83 L CA 0.463 55.291 54.840 -0.019 0.000 0.961 83 L CB -2.800 39.240 42.059 -0.032 0.000 2.130 83 L HN 0.429 nan 8.230 nan 0.000 0.787 84 T N 1.833 116.388 114.554 0.001 0.000 2.743 84 T HA 0.560 4.911 4.350 0.001 0.000 0.293 84 T C 0.551 175.231 174.700 -0.035 0.000 0.945 84 T CA -0.231 61.868 62.100 -0.002 0.000 1.030 84 T CB 1.333 70.225 68.868 0.039 0.000 0.912 84 T HN 0.122 nan 8.240 nan 0.000 0.483 85 I N 5.031 125.558 120.570 -0.072 0.000 2.379 85 I HA 0.312 4.482 4.170 0.001 0.000 0.290 85 I C 0.040 176.093 176.117 -0.107 0.000 1.063 85 I CA -0.139 61.084 61.300 -0.128 0.000 1.351 85 I CB 0.363 38.223 38.000 -0.234 0.000 1.410 85 I HN 0.430 nan 8.210 nan 0.000 0.505 86 I N 6.337 126.864 120.570 -0.072 0.000 2.406 86 I HA 0.251 4.421 4.170 0.001 0.000 0.290 86 I C -0.044 176.085 176.117 0.020 0.000 0.999 86 I CA -0.711 60.571 61.300 -0.030 0.000 1.124 86 I CB 1.524 39.510 38.000 -0.023 0.000 1.289 86 I HN 0.536 nan 8.210 nan 0.000 0.441 87 E N 5.524 125.760 120.200 0.060 0.000 2.081 87 E HA 0.356 4.707 4.350 0.001 0.000 0.270 87 E C 0.048 176.688 176.600 0.067 0.000 1.180 87 E CA -0.222 56.268 56.400 0.150 0.000 0.926 87 E CB 0.926 30.719 29.700 0.155 0.000 1.035 87 E HN 0.710 nan 8.360 nan 0.000 0.418 88 A N 4.386 127.237 122.820 0.051 0.000 2.829 88 A HA 0.667 4.987 4.320 0.001 0.000 0.248 88 A C 0.196 177.774 177.584 -0.009 0.000 1.654 88 A CA -0.448 51.586 52.037 -0.006 0.000 0.860 88 A CB 0.880 19.861 19.000 -0.032 0.000 1.696 88 A HN 0.610 nan 8.150 nan 0.000 0.576 89 R N -0.418 120.066 120.500 -0.027 0.000 2.943 89 R HA 0.133 4.473 4.340 0.001 0.000 0.276 89 R C -3.205 173.090 176.300 -0.008 0.000 1.076 89 R CA -0.904 55.188 56.100 -0.013 0.000 0.899 89 R CB 1.133 31.438 30.300 0.007 0.000 1.424 89 R HN 0.558 nan 8.270 nan 0.000 0.344 90 P HA 0.008 nan 4.420 nan 0.000 0.261 90 P C 0.545 177.864 177.300 0.032 0.000 1.203 90 P CA 0.259 63.355 63.100 -0.007 0.000 0.767 90 P CB 0.411 32.086 31.700 -0.043 0.000 0.785 91 I N 0.868 121.476 120.570 0.064 0.000 4.082 91 I HA 0.527 4.698 4.170 0.001 0.000 0.337 91 I C 0.484 176.652 176.117 0.085 0.000 1.352 91 I CA -0.300 61.048 61.300 0.080 0.000 1.097 91 I CB 0.528 38.602 38.000 0.124 0.000 1.048 91 I HN 0.337 nan 8.210 nan 0.000 0.393 92 G N 1.161 110.027 108.800 0.109 0.000 2.441 92 G HA2 0.539 4.499 3.960 0.001 0.000 0.294 92 G HA3 0.539 4.499 3.960 0.001 0.000 0.294 92 G C -2.540 172.474 174.900 0.191 0.000 1.393 92 G CA -0.601 44.598 45.100 0.165 0.000 0.796 92 G HN 0.006 nan 8.290 nan 0.000 0.494 93 L N 0.084 121.445 121.223 0.229 0.000 2.438 93 L HA 0.790 5.130 4.340 0.001 0.000 0.270 93 L C -1.551 175.377 176.870 0.095 0.000 0.972 93 L CA -1.038 53.882 54.840 0.133 0.000 0.831 93 L CB 1.741 43.817 42.059 0.029 0.000 1.273 93 L HN 0.556 nan 8.230 nan 0.000 0.405 94 F N 5.007 124.822 119.950 -0.225 0.000 2.361 94 F HA 0.493 5.020 4.527 0.001 0.000 0.364 94 F C -0.171 175.300 175.800 -0.549 0.000 1.120 94 F CA -0.442 57.168 58.000 -0.651 0.000 1.102 94 F CB 0.576 39.038 39.000 -0.896 0.000 1.183 94 F HN 0.380 nan 8.300 nan 0.000 0.476 95 K N 8.888 128.601 120.400 -1.145 0.000 2.248 95 K HA 0.568 4.889 4.320 0.001 0.000 0.281 95 K C -0.589 175.571 176.600 -0.733 0.000 1.054 95 K CA -0.524 55.201 56.287 -0.937 0.000 0.903 95 K CB 1.438 33.427 32.500 -0.852 0.000 1.077 95 K HN 0.816 nan 8.250 nan 0.000 0.474 96 M N 0.465 119.982 119.600 -0.138 0.000 2.880 96 M HA 0.559 5.039 4.480 0.001 0.000 0.269 96 M C -1.618 174.713 176.300 0.052 0.000 1.248 96 M CA -1.014 54.215 55.300 -0.117 0.000 0.821 96 M CB 1.621 34.163 32.600 -0.096 0.000 1.650 96 M HN 0.385 nan 8.290 nan 0.000 0.479 97 I N 1.106 121.687 120.570 0.018 0.000 2.529 97 I HA 0.198 4.369 4.170 0.001 0.000 0.284 97 I C -0.323 175.806 176.117 0.019 0.000 1.088 97 I CA -0.420 60.881 61.300 0.002 0.000 1.062 97 I CB 1.944 39.936 38.000 -0.014 0.000 1.218 97 I HN 0.874 nan 8.210 nan 0.000 0.442 98 D N 3.928 124.342 120.400 0.023 0.000 2.400 98 D HA -0.069 4.572 4.640 0.001 0.000 0.242 98 D C -0.120 176.183 176.300 0.004 0.000 1.077 98 D CA 0.755 54.772 54.000 0.028 0.000 0.943 98 D CB 0.274 41.092 40.800 0.030 0.000 0.882 98 D HN 0.617 nan 8.370 nan 0.000 0.529 99 S N -1.143 114.557 115.700 -0.001 0.000 3.772 99 S HA 0.056 4.527 4.470 0.001 0.000 0.595 99 S C 0.124 174.718 174.600 -0.011 0.000 0.670 99 S CA 0.326 58.522 58.200 -0.008 0.000 1.415 99 S CB -1.278 61.916 63.200 -0.010 0.000 0.866 99 S HN 0.796 nan 8.310 nan 0.000 0.842 100 G N 2.385 111.176 108.800 -0.014 0.000 3.152 100 G HA2 0.391 4.351 3.960 0.001 0.000 0.666 100 G HA3 0.391 4.351 3.960 0.001 0.000 0.666 100 G C -0.892 173.997 174.900 -0.019 0.000 1.205 100 G CA -0.268 44.823 45.100 -0.014 0.000 1.178 100 G HN 0.993 nan 8.290 nan 0.000 0.510 101 D N -0.091 120.291 120.400 -0.030 0.000 9.995 101 D HA -0.126 4.515 4.640 0.001 0.000 0.302 101 D C 0.654 176.909 176.300 -0.075 0.000 2.824 101 D CA 1.446 55.419 54.000 -0.045 0.000 2.571 101 D CB 0.108 40.897 40.800 -0.017 0.000 1.084 101 D HN 0.927 nan 8.370 nan 0.000 0.817 102 K N 1.363 121.673 120.400 -0.150 0.000 2.382 102 K HA 0.226 4.547 4.320 0.001 0.000 0.275 102 K C 0.135 176.566 176.600 -0.281 0.000 1.009 102 K CA -0.140 55.980 56.287 -0.278 0.000 0.970 102 K CB 0.592 32.738 32.500 -0.590 0.000 0.934 102 K HN 0.290 nan 8.250 nan 0.000 0.479 103 D N 2.546 122.827 120.400 -0.199 0.000 2.464 103 D HA 0.125 4.766 4.640 0.001 0.000 0.243 103 D C -1.369 174.935 176.300 0.007 0.000 1.104 103 D CA -0.509 53.415 54.000 -0.125 0.000 0.883 103 D CB 0.263 41.053 40.800 -0.017 0.000 1.050 103 D HN 0.227 nan 8.370 nan 0.000 0.524 104 Y N 2.372 122.569 120.300 -0.173 0.000 2.327 104 Y HA 0.437 4.987 4.550 0.001 0.000 0.336 104 Y C 0.524 176.399 175.900 -0.042 0.000 1.035 104 Y CA -0.831 57.226 58.100 -0.072 0.000 1.165 104 Y CB 0.912 39.453 38.460 0.136 0.000 1.181 104 Y HN 0.107 nan 8.280 nan 0.000 0.494 105 K N 1.527 122.032 120.400 0.175 0.000 2.123 105 K HA 0.617 4.937 4.320 0.001 0.000 0.259 105 K C -0.992 175.654 176.600 0.075 0.000 0.960 105 K CA -0.686 55.643 56.287 0.071 0.000 0.872 105 K CB 1.476 33.941 32.500 -0.058 0.000 1.079 105 K HN 0.314 nan 8.250 nan 0.000 0.440 106 V N 3.829 123.719 119.914 -0.040 0.000 2.277 106 V HA 0.184 4.304 4.120 0.001 0.000 0.269 106 V C -0.684 175.399 176.094 -0.019 0.000 1.036 106 V CA -0.935 61.317 62.300 -0.080 0.000 0.821 106 V CB 0.594 32.218 31.823 -0.331 0.000 1.052 106 V HN 0.529 nan 8.190 nan 0.000 0.462 107 L N 5.180 126.477 121.223 0.123 0.000 2.513 107 L HA 0.559 4.899 4.340 0.001 0.000 0.272 107 L C 0.410 177.331 176.870 0.085 0.000 1.187 107 L CA 0.905 55.849 54.840 0.174 0.000 0.895 107 L CB 0.239 42.523 42.059 0.375 0.000 1.147 107 L HN 0.728 nan 8.230 nan 0.000 0.483 108 A N 4.535 127.376 122.820 0.034 0.000 2.486 108 A HA 0.871 5.191 4.320 0.001 0.000 0.289 108 A C -1.366 176.173 177.584 -0.075 0.000 1.176 108 A CA -0.564 51.463 52.037 -0.016 0.000 0.757 108 A CB 1.796 20.761 19.000 -0.059 0.000 1.337 108 A HN 0.587 nan 8.150 nan 0.000 0.423 109 V N 1.679 121.520 119.914 -0.122 0.000 2.760 109 V HA 0.622 4.742 4.120 0.001 0.000 0.309 109 V C -2.567 173.394 176.094 -0.222 0.000 1.077 109 V CA -1.957 60.157 62.300 -0.309 0.000 0.910 109 V CB 2.770 34.455 31.823 -0.231 0.000 1.008 109 V HN 0.835 nan 8.190 nan 0.000 0.424 110 P HA 0.261 nan 4.420 nan 0.000 0.278 110 P C 0.204 177.487 177.300 -0.028 0.000 1.238 110 P CA 0.170 63.203 63.100 -0.111 0.000 0.794 110 P CB 1.733 33.373 31.700 -0.099 0.000 0.955 111 V N 2.847 122.768 119.914 0.011 0.000 4.510 111 V HA -0.079 4.042 4.120 0.001 0.000 0.153 111 V C 1.342 177.469 176.094 0.054 0.000 1.194 111 V CA 0.332 62.657 62.300 0.041 0.000 1.217 111 V CB -1.328 30.519 31.823 0.040 0.000 1.157 111 V HN 0.541 nan 8.190 nan 0.000 0.363 112 E N 1.291 121.519 120.200 0.047 0.000 2.149 112 E HA -0.246 4.105 4.350 0.001 0.000 0.218 112 E C -0.138 176.494 176.600 0.052 0.000 1.460 112 E CA 1.283 57.709 56.400 0.043 0.000 0.703 112 E CB -1.182 28.537 29.700 0.033 0.000 1.112 112 E HN 0.731 nan 8.360 nan 0.000 0.347 113 D N -1.625 118.823 120.400 0.080 0.000 2.381 113 D HA 0.217 4.857 4.640 0.001 0.000 0.245 113 D C -2.089 174.273 176.300 0.103 0.000 1.297 113 D CA -2.134 51.929 54.000 0.105 0.000 0.931 113 D CB 1.129 42.042 40.800 0.189 0.000 1.334 113 D HN -0.271 nan 8.370 nan 0.000 0.535 114 P HA -0.200 nan 4.420 nan 0.000 0.218 114 P C 1.178 178.446 177.300 -0.055 0.000 1.146 114 P CA 0.864 63.970 63.100 0.009 0.000 0.820 114 P CB -0.009 31.688 31.700 -0.006 0.000 0.778 115 Y N -0.339 119.811 120.300 -0.250 0.000 2.132 115 Y HA -0.244 4.306 4.550 0.001 0.000 0.280 115 Y C 1.349 176.825 175.900 -0.706 0.000 1.193 115 Y CA 1.754 59.535 58.100 -0.532 0.000 1.157 115 Y CB -0.751 37.190 38.460 -0.866 0.000 0.966 115 Y HN -0.090 nan 8.280 nan 0.000 0.511 116 F N -0.427 119.385 119.950 -0.229 0.000 2.668 116 F HA 0.236 4.764 4.527 0.001 0.000 0.297 116 F C 1.742 177.480 175.800 -0.104 0.000 1.124 116 F CA -0.279 57.406 58.000 -0.526 0.000 1.353 116 F CB -0.393 38.199 39.000 -0.681 0.000 0.992 116 F HN -0.168 nan 8.300 nan 0.000 0.524 117 K N 0.859 121.296 120.400 0.063 0.000 2.127 117 K HA -0.231 4.090 4.320 0.001 0.000 0.212 117 K C 0.160 176.852 176.600 0.154 0.000 1.050 117 K CA 2.011 58.350 56.287 0.088 0.000 0.929 117 K CB -0.102 32.412 32.500 0.024 0.000 0.715 117 K HN 0.270 nan 8.250 nan 0.000 0.457 118 D N -1.013 119.530 120.400 0.239 0.000 2.895 118 D HA 0.043 4.684 4.640 0.001 0.000 0.258 118 D C -0.990 175.534 176.300 0.372 0.000 1.311 118 D CA 0.015 54.159 54.000 0.239 0.000 0.843 118 D CB -0.129 40.749 40.800 0.130 0.000 1.055 118 D HN 0.130 nan 8.370 nan 0.000 0.486 119 W N 1.124 122.464 121.300 0.066 0.000 2.336 119 W HA 0.255 4.916 4.660 0.001 0.000 0.315 119 W C 0.820 177.364 176.519 0.042 0.000 1.016 119 W CA -0.827 56.561 57.345 0.072 0.000 1.318 119 W CB 1.167 30.718 29.460 0.152 0.000 1.247 119 W HN -0.116 nan 8.180 nan 0.000 0.414 120 K N 0.016 120.505 120.400 0.148 0.000 2.511 120 K HA 0.219 4.540 4.320 0.001 0.000 0.209 120 K C 0.053 176.681 176.600 0.048 0.000 1.301 120 K CA 0.023 56.365 56.287 0.092 0.000 0.967 120 K CB 1.211 33.748 32.500 0.062 0.000 1.109 120 K HN 0.078 nan 8.250 nan 0.000 0.561 121 D N -0.028 120.373 120.400 0.003 0.000 2.552 121 D HA 0.233 4.874 4.640 0.001 0.000 0.239 121 D C 0.596 176.855 176.300 -0.068 0.000 1.139 121 D CA -0.556 53.434 54.000 -0.017 0.000 0.914 121 D CB 2.142 42.923 40.800 -0.032 0.000 1.461 121 D HN 0.001 nan 8.370 nan 0.000 0.462 122 I N -0.761 119.772 120.570 -0.061 0.000 3.010 122 I HA -0.157 4.013 4.170 0.001 0.000 0.271 122 I C 1.643 177.642 176.117 -0.197 0.000 1.293 122 I CA 0.867 62.082 61.300 -0.141 0.000 1.452 122 I CB -0.327 37.599 38.000 -0.123 0.000 1.082 122 I HN 0.085 nan 8.210 nan 0.000 0.484 123 S N 0.534 116.139 115.700 -0.158 0.000 2.436 123 S HA -0.089 4.381 4.470 0.001 0.000 0.228 123 S C 1.374 175.828 174.600 -0.244 0.000 1.014 123 S CA 0.751 58.853 58.200 -0.163 0.000 0.950 123 S CB -0.390 62.744 63.200 -0.109 0.000 0.784 123 S HN 0.517 nan 8.310 nan 0.000 0.504 124 D N 1.335 121.538 120.400 -0.328 0.000 2.355 124 D HA 0.141 4.782 4.640 0.001 0.000 0.218 124 D C -0.105 175.636 176.300 -0.932 0.000 1.004 124 D CA 0.271 53.945 54.000 -0.543 0.000 0.880 124 D CB 0.316 40.789 40.800 -0.545 0.000 0.911 124 D HN 0.291 nan 8.370 nan 0.000 0.528 125 V N 4.081 123.580 119.914 -0.691 0.000 2.364 125 V HA 0.157 4.278 4.120 0.001 0.000 0.272 125 V C -2.025 173.867 176.094 -0.336 0.000 1.036 125 V CA -1.688 60.206 62.300 -0.676 0.000 0.880 125 V CB 1.214 32.848 31.823 -0.316 0.000 0.991 125 V HN -0.066 nan 8.190 nan 0.000 0.460 126 P HA -0.062 nan 4.420 nan 0.000 0.259 126 P C 0.558 177.858 177.300 -0.000 0.000 1.163 126 P CA 0.130 63.188 63.100 -0.071 0.000 0.760 126 P CB 0.851 32.561 31.700 0.017 0.000 0.762 127 K N 5.732 126.112 120.400 -0.033 0.000 2.001 127 K HA -0.267 4.053 4.320 0.001 0.000 0.223 127 K C 2.056 178.680 176.600 0.041 0.000 1.055 127 K CA 2.579 58.852 56.287 -0.023 0.000 0.965 127 K CB -1.419 31.076 32.500 -0.009 0.000 0.730 127 K HN 0.436 nan 8.250 nan 0.000 0.449 128 A N -0.322 122.546 122.820 0.081 0.000 1.971 128 A HA -0.215 4.106 4.320 0.001 0.000 0.222 128 A C 2.275 179.953 177.584 0.156 0.000 1.182 128 A CA 2.057 54.164 52.037 0.116 0.000 0.649 128 A CB -0.984 18.086 19.000 0.117 0.000 0.818 128 A HN 0.526 nan 8.150 nan 0.000 0.458 129 F N 0.174 120.137 119.950 0.021 0.000 2.060 129 F HA -0.081 4.446 4.527 0.001 0.000 0.295 129 F C 1.993 177.808 175.800 0.023 0.000 1.120 129 F CA 1.610 59.632 58.000 0.036 0.000 1.205 129 F CB -0.525 38.510 39.000 0.057 0.000 0.986 129 F HN 0.146 nan 8.300 nan 0.000 0.470 130 L N 0.209 121.417 121.223 -0.025 0.000 2.034 130 L HA -0.338 4.003 4.340 0.001 0.000 0.217 130 L C 2.256 179.188 176.870 0.103 0.000 1.077 130 L CA 1.820 56.488 54.840 -0.287 0.000 0.769 130 L CB -0.933 40.768 42.059 -0.597 0.000 0.890 130 L HN 0.202 nan 8.230 nan 0.000 0.435 131 D N -0.361 120.118 120.400 0.131 0.000 2.088 131 D HA -0.262 4.379 4.640 0.001 0.000 0.191 131 D C 1.908 178.324 176.300 0.194 0.000 0.992 131 D CA 1.534 55.674 54.000 0.234 0.000 0.831 131 D CB -0.447 40.459 40.800 0.177 0.000 0.973 131 D HN 0.408 nan 8.370 nan 0.000 0.447 132 E N 0.574 120.816 120.200 0.070 0.000 2.197 132 E HA -0.241 4.110 4.350 0.001 0.000 0.205 132 E C 2.194 178.743 176.600 -0.085 0.000 1.029 132 E CA 1.061 57.451 56.400 -0.017 0.000 0.828 132 E CB -0.216 29.424 29.700 -0.099 0.000 0.737 132 E HN 0.314 nan 8.360 nan 0.000 0.464 133 I N 0.648 121.153 120.570 -0.109 0.000 2.141 133 I HA -0.230 3.941 4.170 0.001 0.000 0.236 133 I C 2.749 178.928 176.117 0.104 0.000 1.071 133 I CA 0.868 62.128 61.300 -0.066 0.000 1.345 133 I CB -0.662 37.369 38.000 0.052 0.000 1.066 133 I HN 0.220 nan 8.210 nan 0.000 0.406 134 A N 0.534 123.538 122.820 0.306 0.000 1.909 134 A HA -0.376 3.945 4.320 0.001 0.000 0.221 134 A C 2.309 180.098 177.584 0.343 0.000 1.223 134 A CA 2.591 54.894 52.037 0.444 0.000 0.658 134 A CB -1.362 17.971 19.000 0.554 0.000 0.831 134 A HN 0.577 nan 8.150 nan 0.000 0.462 135 H N -1.383 117.786 119.070 0.165 0.000 2.352 135 H HA -0.169 4.388 4.556 0.001 0.000 0.299 135 H C 1.820 177.151 175.328 0.006 0.000 1.097 135 H CA 1.942 58.066 56.048 0.127 0.000 1.311 135 H CB -0.737 29.113 29.762 0.147 0.000 1.377 135 H HN 0.467 nan 8.280 nan 0.000 0.504 136 F N 0.747 120.587 119.950 -0.184 0.000 2.027 136 F HA -0.285 4.243 4.527 0.001 0.000 0.297 136 F C 2.164 177.457 175.800 -0.844 0.000 1.129 136 F CA 2.111 59.597 58.000 -0.856 0.000 1.195 136 F CB -1.195 37.104 39.000 -1.168 0.000 0.960 136 F HN 0.100 nan 8.300 nan 0.000 0.485 137 F N 0.299 119.784 119.950 -0.775 0.000 2.259 137 F HA -0.035 4.493 4.527 0.001 0.000 0.298 137 F C 2.307 178.075 175.800 -0.054 0.000 1.088 137 F CA 1.319 58.892 58.000 -0.711 0.000 1.358 137 F CB -0.813 37.989 39.000 -0.331 0.000 1.040 137 F HN -0.096 nan 8.300 nan 0.000 0.505 138 K N 0.073 120.594 120.400 0.201 0.000 2.589 138 K HA -0.065 4.256 4.320 0.001 0.000 0.192 138 K C 1.059 177.758 176.600 0.165 0.000 1.029 138 K CA 0.583 56.980 56.287 0.182 0.000 1.031 138 K CB 0.097 32.677 32.500 0.134 0.000 0.821 138 K HN 0.084 nan 8.250 nan 0.000 0.502 139 R N -2.056 118.575 120.500 0.218 0.000 2.580 139 R HA 0.064 4.404 4.340 0.001 0.000 0.285 139 R C 1.408 177.929 176.300 0.369 0.000 0.947 139 R CA 0.052 56.341 56.100 0.315 0.000 1.102 139 R CB -0.028 30.611 30.300 0.565 0.000 1.696 139 R HN 0.281 nan 8.270 nan 0.000 0.506 140 Y N -0.146 120.080 120.300 -0.123 0.000 2.163 140 Y HA 0.042 4.592 4.550 0.001 0.000 0.288 140 Y C 1.244 177.081 175.900 -0.104 0.000 1.136 140 Y CA 0.932 58.956 58.100 -0.127 0.000 1.147 140 Y CB -0.116 37.891 38.460 -0.754 0.000 0.987 140 Y HN -0.212 nan 8.280 nan 0.000 0.509 141 K N 0.718 120.790 120.400 -0.546 0.000 2.365 141 K HA -0.113 4.208 4.320 0.001 0.000 0.197 141 K C 1.873 178.310 176.600 -0.271 0.000 1.042 141 K CA 0.887 56.852 56.287 -0.537 0.000 0.987 141 K CB -0.097 32.020 32.500 -0.639 0.000 0.779 141 K HN 0.505 nan 8.250 nan 0.000 0.484 142 E N 1.956 122.086 120.200 -0.117 0.000 2.132 142 E HA -0.288 4.063 4.350 0.001 0.000 0.218 142 E C 1.907 178.467 176.600 -0.067 0.000 1.058 142 E CA 1.505 57.872 56.400 -0.055 0.000 0.882 142 E CB -0.245 29.465 29.700 0.016 0.000 0.774 142 E HN 0.261 nan 8.360 nan 0.000 0.467 143 L N 0.713 121.907 121.223 -0.047 0.000 2.089 143 L HA -0.198 4.143 4.340 0.001 0.000 0.213 143 L C 1.086 177.933 176.870 -0.038 0.000 1.079 143 L CA 1.401 56.240 54.840 -0.002 0.000 0.758 143 L CB -0.260 41.844 42.059 0.075 0.000 0.891 143 L HN 0.300 nan 8.230 nan 0.000 0.433 147 K N 0.389 120.732 120.400 -0.095 0.000 2.502 147 K HA 0.644 4.965 4.320 0.001 0.000 0.257 147 K C -1.200 175.360 176.600 -0.068 0.000 0.938 147 K CA -0.702 55.531 56.287 -0.091 0.000 0.819 147 K CB 2.124 34.542 32.500 -0.138 0.000 1.333 147 K HN 0.035 nan 8.250 nan 0.000 0.434 148 E N 2.238 122.413 120.200 -0.041 0.000 2.281 148 E HA 0.490 4.840 4.350 0.001 0.000 0.262 148 E C -0.942 175.659 176.600 0.001 0.000 0.933 148 E CA -0.756 55.635 56.400 -0.015 0.000 0.809 148 E CB 2.104 31.799 29.700 -0.007 0.000 1.242 148 E HN 0.658 nan 8.360 nan 0.000 0.418 149 I N 0.790 121.377 120.570 0.029 0.000 2.644 149 I HA 0.289 4.459 4.170 0.001 0.000 0.291 149 I C -1.448 174.698 176.117 0.048 0.000 1.180 149 I CA -0.764 60.569 61.300 0.055 0.000 1.040 149 I CB 1.172 39.245 38.000 0.122 0.000 1.255 149 I HN 0.286 nan 8.210 nan 0.000 0.422 150 I N 8.283 128.870 120.570 0.028 0.000 2.291 150 I HA 0.232 4.402 4.170 0.001 0.000 0.290 150 I C -0.147 175.958 176.117 -0.020 0.000 1.050 150 I CA -0.439 60.864 61.300 0.005 0.000 1.245 150 I CB 1.174 39.170 38.000 -0.005 0.000 1.405 150 I HN 0.258 nan 8.210 nan 0.000 0.478 151 V N 8.172 128.070 119.914 -0.026 0.000 2.318 151 V HA 0.165 4.286 4.120 0.001 0.000 0.271 151 V C 1.011 177.010 176.094 -0.159 0.000 1.030 151 V CA -0.371 61.860 62.300 -0.115 0.000 0.844 151 V CB 1.168 33.004 31.823 0.021 0.000 1.015 151 V HN 0.670 nan 8.190 nan 0.000 0.460 152 E N 3.260 123.314 120.200 -0.243 0.000 2.004 152 E HA 0.320 4.671 4.350 0.001 0.000 0.194 152 E C 1.157 177.632 176.600 -0.208 0.000 0.981 152 E CA 1.437 57.725 56.400 -0.187 0.000 0.842 152 E CB -0.067 29.524 29.700 -0.181 0.000 0.796 152 E HN 0.835 nan 8.360 nan 0.000 0.477 153 G N -2.093 106.497 108.800 -0.350 0.000 2.500 153 G HA2 0.359 4.319 3.960 0.001 0.000 0.299 153 G HA3 0.359 4.319 3.960 0.001 0.000 0.299 153 G C -1.763 172.872 174.900 -0.442 0.000 1.242 153 G CA -0.940 44.011 45.100 -0.250 0.000 0.859 153 G HN 0.114 nan 8.290 nan 0.000 0.481 154 W N 0.295 121.532 121.300 -0.105 0.000 2.578 154 W HA 0.787 5.447 4.660 0.001 0.000 0.353 154 W C 0.249 176.719 176.519 -0.081 0.000 1.088 154 W CA -0.427 56.876 57.345 -0.069 0.000 1.235 154 W CB 1.767 31.254 29.460 0.044 0.000 1.362 154 W HN 0.596 nan 8.180 nan 0.000 0.592 155 E N 0.087 120.391 120.200 0.173 0.000 2.369 155 E HA 0.546 4.896 4.350 0.001 0.000 0.270 155 E C 0.508 177.174 176.600 0.111 0.000 0.909 155 E CA -0.822 55.624 56.400 0.076 0.000 0.775 155 E CB 1.742 31.425 29.700 -0.028 0.000 1.270 155 E HN 0.582 nan 8.360 nan 0.000 0.445 156 G N 0.477 109.318 108.800 0.068 0.000 2.680 156 G HA2 0.132 4.093 3.960 0.001 0.000 0.274 156 G HA3 0.132 4.093 3.960 0.001 0.000 0.274 156 G C 0.702 175.639 174.900 0.063 0.000 1.292 156 G CA 0.441 45.575 45.100 0.057 0.000 1.007 156 G HN 0.591 nan 8.290 nan 0.000 0.578 157 A N -1.153 121.696 122.820 0.048 0.000 1.855 157 A HA 0.043 4.363 4.320 0.001 0.000 0.213 157 A C 2.188 179.796 177.584 0.040 0.000 1.195 157 A CA 1.756 53.821 52.037 0.047 0.000 0.610 157 A CB -0.426 18.597 19.000 0.038 0.000 0.837 157 A HN 0.577 nan 8.150 nan 0.000 0.444 158 E N 0.323 120.543 120.200 0.033 0.000 2.118 158 E HA -0.196 4.155 4.350 0.001 0.000 0.195 158 E C 2.301 178.924 176.600 0.040 0.000 0.992 158 E CA 1.203 57.622 56.400 0.031 0.000 0.804 158 E CB -0.610 29.105 29.700 0.024 0.000 0.741 158 E HN 0.564 nan 8.360 nan 0.000 0.458 159 A N 1.811 124.656 122.820 0.041 0.000 1.859 159 A HA -0.185 4.136 4.320 0.001 0.000 0.217 159 A C 2.497 180.121 177.584 0.067 0.000 1.198 159 A CA 2.571 54.634 52.037 0.044 0.000 0.629 159 A CB -0.852 18.167 19.000 0.033 0.000 0.830 159 A HN 0.301 nan 8.150 nan 0.000 0.446 160 A N -0.051 122.810 122.820 0.067 0.000 1.865 160 A HA -0.213 4.108 4.320 0.001 0.000 0.217 160 A C 2.045 179.678 177.584 0.081 0.000 1.191 160 A CA 2.019 54.105 52.037 0.082 0.000 0.623 160 A CB -0.596 18.438 19.000 0.057 0.000 0.826 160 A HN 0.577 nan 8.150 nan 0.000 0.444 161 K N -0.516 119.915 120.400 0.051 0.000 2.281 161 K HA -0.141 4.180 4.320 0.001 0.000 0.203 161 K C 2.162 178.805 176.600 0.072 0.000 1.046 161 K CA 1.325 57.638 56.287 0.044 0.000 0.938 161 K CB -0.149 32.368 32.500 0.029 0.000 0.737 161 K HN 0.444 nan 8.250 nan 0.000 0.458 162 R N 0.788 121.339 120.500 0.085 0.000 2.051 162 R HA -0.033 4.308 4.340 0.001 0.000 0.225 162 R C 1.987 178.367 176.300 0.134 0.000 1.155 162 R CA 0.896 57.048 56.100 0.087 0.000 0.945 162 R CB -0.112 30.230 30.300 0.068 0.000 0.840 162 R HN 0.107 nan 8.270 nan 0.000 0.432 163 E N 0.820 121.135 120.200 0.192 0.000 2.273 163 E HA -0.180 4.170 4.350 0.001 0.000 0.198 163 E C 1.911 178.773 176.600 0.438 0.000 1.002 163 E CA 0.845 57.410 56.400 0.274 0.000 0.828 163 E CB -0.044 29.915 29.700 0.432 0.000 0.747 163 E HN 0.303 nan 8.360 nan 0.000 0.491 164 I N 0.393 121.205 120.570 0.403 0.000 2.141 164 I HA -0.196 3.974 4.170 0.001 0.000 0.236 164 I C 2.410 178.695 176.117 0.281 0.000 1.071 164 I CA 0.776 62.339 61.300 0.437 0.000 1.345 164 I CB -1.203 36.862 38.000 0.108 0.000 1.066 164 I HN 0.094 nan 8.210 nan 0.000 0.406 165 L N 0.366 121.679 121.223 0.149 0.000 2.447 165 L HA -0.167 4.174 4.340 0.001 0.000 0.225 165 L C 2.618 179.540 176.870 0.088 0.000 1.148 165 L CA 0.716 55.616 54.840 0.100 0.000 0.808 165 L CB -0.638 41.456 42.059 0.059 0.000 0.928 165 L HN 0.254 nan 8.230 nan 0.000 0.448 166 R N 0.718 121.276 120.500 0.097 0.000 2.089 166 R HA -0.171 4.170 4.340 0.001 0.000 0.222 166 R C 2.377 178.697 176.300 0.032 0.000 1.151 166 R CA 1.585 57.703 56.100 0.030 0.000 0.908 166 R CB -0.468 29.828 30.300 -0.007 0.000 0.813 166 R HN 0.285 nan 8.270 nan 0.000 0.440 167 A N 2.039 124.891 122.820 0.053 0.000 1.958 167 A HA -0.201 4.120 4.320 0.001 0.000 0.221 167 A C 2.252 179.935 177.584 0.166 0.000 1.178 167 A CA 2.035 54.119 52.037 0.079 0.000 0.642 167 A CB -0.991 18.045 19.000 0.060 0.000 0.816 167 A HN 0.685 nan 8.150 nan 0.000 0.453 168 I N -3.552 117.128 120.570 0.183 0.000 2.454 168 I HA -0.135 4.035 4.170 0.001 0.000 0.254 168 I C 1.984 178.165 176.117 0.106 0.000 1.156 168 I CA 2.198 63.585 61.300 0.145 0.000 1.433 168 I CB -0.257 37.810 38.000 0.112 0.000 1.082 168 I HN 0.350 nan 8.210 nan 0.000 0.432 169 E N 1.779 122.026 120.200 0.077 0.000 2.201 169 E HA -0.010 4.340 4.350 0.001 0.000 0.193 169 E C 1.542 178.159 176.600 0.029 0.000 0.957 169 E CA -0.025 56.404 56.400 0.047 0.000 0.858 169 E CB 0.133 29.848 29.700 0.024 0.000 0.816 169 E HN 0.518 nan 8.360 nan 0.000 0.475 170 M N 1.566 121.168 119.600 0.004 0.000 3.324 170 M HA 0.001 4.481 4.480 0.001 0.000 0.233 170 M C -1.002 175.280 176.300 -0.030 0.000 1.662 170 M CA 0.348 55.602 55.300 -0.077 0.000 1.709 170 M CB -1.160 31.353 32.600 -0.145 0.000 1.349 170 M HN 0.166 nan 8.290 nan 0.000 0.514 171 Y N 0.000 120.305 120.300 0.007 0.000 2.660 171 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 171 Y CA 0.000 58.179 58.100 0.131 0.000 1.940 171 Y CB 0.000 38.611 38.460 0.252 0.000 1.050 171 Y HN 0.000 nan 8.280 nan 0.000 0.758