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 2rhm_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXQTPALIIV TGHPATGKTT LSQALATGLR LPLLSKDAFK EVXFDGLGWS DATA SEQUENCE DREWSRRVGA TAIXXLYHTA ATILQSGQSL IXESNFRVDL DTERXQNLHT DATA SEQUENCE IAPFTPIQIR CVASGDVLVE RILSRIAQGA RHPGHCDDRS PADLELVRSR DATA SEQUENCE GDIPPLPLGG PLLTVDTTFP EQIDXNAIVQ WVRQHLQS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 0 G C 0.000 174.897 174.900 -0.004 0.000 0.946 0 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 T N 3.667 118.221 114.554 -0.000 0.000 2.870 3 T HA 0.397 4.750 4.350 0.005 0.000 0.300 3 T C -2.048 172.666 174.700 0.025 0.000 0.989 3 T CA -0.637 61.465 62.100 0.003 0.000 1.139 3 T CB -0.042 68.826 68.868 -0.001 0.000 0.920 3 T HN 0.357 nan 8.240 nan 0.000 0.537 4 P HA 0.396 nan 4.420 nan 0.000 0.274 4 P C -0.983 176.370 177.300 0.088 0.000 1.237 4 P CA -0.646 62.484 63.100 0.050 0.000 0.793 4 P CB 0.625 32.352 31.700 0.045 0.000 0.977 5 A N 2.020 124.880 122.820 0.067 0.000 2.304 5 A HA 0.504 4.827 4.320 0.005 0.000 0.301 5 A C -0.649 176.965 177.584 0.049 0.000 1.132 5 A CA -0.467 51.617 52.037 0.079 0.000 0.819 5 A CB 0.059 19.087 19.000 0.046 0.000 1.094 5 A HN 0.545 nan 8.150 nan 0.000 0.492 6 L N 3.298 124.545 121.223 0.039 0.000 2.316 6 L HA 0.598 4.941 4.340 0.005 0.000 0.280 6 L C -1.033 175.777 176.870 -0.100 0.000 1.006 6 L CA -0.191 54.569 54.840 -0.133 0.000 0.836 6 L CB 0.763 42.517 42.059 -0.509 0.000 1.221 6 L HN 0.554 nan 8.230 nan 0.000 0.418 7 I N 6.409 126.933 120.570 -0.077 0.000 2.297 7 I HA 0.314 4.487 4.170 0.005 0.000 0.291 7 I C -0.528 175.550 176.117 -0.065 0.000 1.033 7 I CA -0.232 61.049 61.300 -0.032 0.000 1.253 7 I CB 1.015 39.023 38.000 0.013 0.000 1.396 7 I HN 0.482 nan 8.210 nan 0.000 0.476 8 I N 7.596 128.120 120.570 -0.077 0.000 2.312 8 I HA 0.228 4.401 4.170 0.005 0.000 0.290 8 I C -0.209 175.907 176.117 -0.000 0.000 1.008 8 I CA -0.331 60.906 61.300 -0.105 0.000 1.226 8 I CB 1.336 39.175 38.000 -0.268 0.000 1.371 8 I HN 0.171 nan 8.210 nan 0.000 0.468 9 V N 5.547 125.508 119.914 0.078 0.000 2.347 9 V HA 0.521 4.644 4.120 0.005 0.000 0.280 9 V C 0.199 176.377 176.094 0.140 0.000 1.021 9 V CA -0.328 62.016 62.300 0.072 0.000 0.847 9 V CB 1.278 33.121 31.823 0.033 0.000 0.990 9 V HN 0.801 nan 8.190 nan 0.000 0.444 10 T N 2.942 117.556 114.554 0.100 0.000 2.910 10 T HA 0.938 5.291 4.350 0.005 0.000 0.287 10 T C -0.236 174.457 174.700 -0.012 0.000 1.050 10 T CA 0.193 62.361 62.100 0.113 0.000 1.011 10 T CB 1.910 70.896 68.868 0.197 0.000 1.195 10 T HN 1.321 nan 8.240 nan 0.000 0.540 11 G N 1.236 109.997 108.800 -0.065 0.000 2.358 11 G HA2 0.315 4.278 3.960 0.005 0.000 0.303 11 G HA3 0.315 4.278 3.960 0.005 0.000 0.303 11 G C -1.555 173.273 174.900 -0.120 0.000 1.537 11 G CA -0.898 44.133 45.100 -0.115 0.000 0.928 11 G HN 0.838 nan 8.290 nan 0.000 0.656 12 H N 0.252 119.299 119.070 -0.039 0.000 2.745 12 H HA 0.276 4.833 4.556 0.001 0.000 0.373 12 H C -1.848 173.441 175.328 -0.065 0.000 1.226 12 H CA -0.727 55.292 56.048 -0.049 0.000 1.435 12 H CB 0.558 30.295 29.762 -0.042 0.000 1.461 12 H HN 0.175 nan 8.280 nan 0.000 0.616 13 P HA 0.001 nan 4.420 nan 0.000 0.264 13 P C 0.191 177.480 177.300 -0.018 0.000 1.183 13 P CA 1.534 64.626 63.100 -0.014 0.000 0.763 13 P CB 0.407 32.082 31.700 -0.042 0.000 0.807 14 A N 2.259 125.055 122.820 -0.040 0.000 3.201 14 A HA -0.217 4.106 4.320 0.005 0.000 0.260 14 A C 1.482 179.045 177.584 -0.035 0.000 1.222 14 A CA 1.749 53.762 52.037 -0.041 0.000 1.124 14 A CB -2.943 16.030 19.000 -0.044 0.000 1.155 14 A HN 0.581 nan 8.150 nan 0.000 0.924 15 T N -3.115 111.425 114.554 -0.024 0.000 3.160 15 T HA 0.426 4.779 4.350 0.005 0.000 0.257 15 T C 2.334 177.010 174.700 -0.039 0.000 1.147 15 T CA 1.653 63.736 62.100 -0.028 0.000 1.064 15 T CB 0.134 68.992 68.868 -0.016 0.000 0.949 15 T HN 2.474 nan 8.240 nan 0.000 0.526 16 G N 2.338 111.115 108.800 -0.039 0.000 2.179 16 G HA2 -0.311 3.652 3.960 0.005 0.000 0.220 16 G HA3 -0.311 3.652 3.960 0.005 0.000 0.220 16 G C 0.819 175.698 174.900 -0.034 0.000 0.990 16 G CA 0.332 45.411 45.100 -0.036 0.000 0.646 16 G HN 0.712 nan 8.290 nan 0.000 0.517 17 K N -0.093 120.284 120.400 -0.039 0.000 2.152 17 K HA -0.052 4.271 4.320 0.005 0.000 0.206 17 K C 2.071 178.650 176.600 -0.036 0.000 1.048 17 K CA 1.985 58.249 56.287 -0.038 0.000 0.933 17 K CB -0.615 31.857 32.500 -0.046 0.000 0.721 17 K HN 0.273 nan 8.250 nan 0.000 0.447 18 T N 1.181 115.711 114.554 -0.040 0.000 2.701 18 T HA -0.113 4.240 4.350 0.005 0.000 0.263 18 T C 1.953 176.642 174.700 -0.019 0.000 1.040 18 T CA 1.988 64.068 62.100 -0.033 0.000 1.147 18 T CB -0.532 68.316 68.868 -0.033 0.000 0.865 18 T HN 0.372 nan 8.240 nan 0.000 0.426 19 T N 2.369 116.913 114.554 -0.016 0.000 2.708 19 T HA 0.007 4.360 4.350 0.005 0.000 0.266 19 T C 1.960 176.657 174.700 -0.005 0.000 1.037 19 T CA 0.923 63.019 62.100 -0.008 0.000 1.146 19 T CB -0.505 68.357 68.868 -0.009 0.000 0.865 19 T HN 0.196 nan 8.240 nan 0.000 0.435 20 L N 1.345 122.563 121.223 -0.009 0.000 2.017 20 L HA -0.153 4.190 4.340 0.005 0.000 0.208 20 L C 2.696 179.568 176.870 0.003 0.000 1.073 20 L CA 1.857 56.694 54.840 -0.005 0.000 0.745 20 L CB -0.473 41.577 42.059 -0.014 0.000 0.894 20 L HN 0.374 nan 8.230 nan 0.000 0.432 21 S N -1.182 114.516 115.700 -0.003 0.000 2.382 21 S HA -0.255 4.218 4.470 0.005 0.000 0.228 21 S C 1.831 176.435 174.600 0.005 0.000 1.027 21 S CA 1.242 59.443 58.200 0.001 0.000 0.991 21 S CB -0.541 62.653 63.200 -0.010 0.000 0.823 21 S HN 0.612 nan 8.310 nan 0.000 0.469 22 Q N 1.185 120.988 119.800 0.004 0.000 2.079 22 Q HA 0.087 4.430 4.340 0.005 0.000 0.200 22 Q C 2.628 178.636 176.000 0.014 0.000 0.974 22 Q CA 1.336 57.144 55.803 0.009 0.000 0.840 22 Q CB -0.544 28.199 28.738 0.009 0.000 0.898 22 Q HN 0.775 nan 8.270 nan 0.000 0.430 23 A N 0.843 123.671 122.820 0.014 0.000 1.933 23 A HA -0.151 4.172 4.320 0.005 0.000 0.218 23 A C 2.034 179.633 177.584 0.025 0.000 1.175 23 A CA 1.030 53.078 52.037 0.019 0.000 0.628 23 A CB -0.577 18.433 19.000 0.018 0.000 0.814 23 A HN 0.283 nan 8.150 nan 0.000 0.444 24 L N -1.028 120.212 121.223 0.028 0.000 2.056 24 L HA -0.162 4.181 4.340 0.005 0.000 0.207 24 L C 3.106 179.994 176.870 0.029 0.000 1.078 24 L CA 0.966 55.828 54.840 0.036 0.000 0.749 24 L CB -0.515 41.569 42.059 0.042 0.000 0.901 24 L HN 0.451 nan 8.230 nan 0.000 0.433 25 A N -0.441 122.392 122.820 0.021 0.000 1.902 25 A HA -0.188 4.135 4.320 0.005 0.000 0.217 25 A C 2.336 179.931 177.584 0.019 0.000 1.181 25 A CA 2.307 54.355 52.037 0.018 0.000 0.623 25 A CB -0.829 18.180 19.000 0.016 0.000 0.818 25 A HN 0.371 nan 8.150 nan 0.000 0.443 26 T N -0.454 114.112 114.554 0.020 0.000 2.812 26 T HA 0.013 4.366 4.350 0.005 0.000 0.264 26 T C 1.927 176.640 174.700 0.020 0.000 1.042 26 T CA 1.299 63.410 62.100 0.019 0.000 1.140 26 T CB -0.480 68.398 68.868 0.018 0.000 0.870 26 T HN 0.559 nan 8.240 nan 0.000 0.445 27 G N 0.848 109.662 108.800 0.024 0.000 2.448 27 G HA2 0.010 3.973 3.960 0.005 0.000 0.218 27 G HA3 0.010 3.973 3.960 0.005 0.000 0.218 27 G C 1.244 176.160 174.900 0.027 0.000 1.135 27 G CA 0.299 45.415 45.100 0.027 0.000 0.784 27 G HN 0.467 nan 8.290 nan 0.000 0.543 28 L N -1.159 120.080 121.223 0.027 0.000 2.693 28 L HA 0.339 4.682 4.340 0.005 0.000 0.235 28 L C 0.714 177.594 176.870 0.018 0.000 1.127 28 L CA -0.393 54.462 54.840 0.024 0.000 0.914 28 L CB 0.283 42.360 42.059 0.029 0.000 1.193 28 L HN 0.061 nan 8.230 nan 0.000 0.502 29 R N 1.036 121.547 120.500 0.017 0.000 3.205 29 R HA -0.148 4.195 4.340 0.005 0.000 0.249 29 R C -0.877 175.431 176.300 0.013 0.000 0.937 29 R CA 0.403 56.511 56.100 0.014 0.000 0.641 29 R CB -2.068 28.240 30.300 0.012 0.000 1.114 29 R HN 0.305 nan 8.270 nan 0.000 0.451 30 L N 0.028 121.260 121.223 0.014 0.000 2.341 30 L HA 0.623 4.966 4.340 0.005 0.000 0.267 30 L C -1.994 174.882 176.870 0.011 0.000 1.009 30 L CA -2.651 52.196 54.840 0.011 0.000 0.819 30 L CB 1.770 43.834 42.059 0.009 0.000 1.323 30 L HN -0.132 nan 8.230 nan 0.000 0.425 31 P HA 0.189 nan 4.420 nan 0.000 0.271 31 P C -1.158 176.147 177.300 0.008 0.000 1.218 31 P CA -0.292 62.817 63.100 0.015 0.000 0.780 31 P CB 0.741 32.450 31.700 0.016 0.000 0.901 32 L N 3.807 125.041 121.223 0.018 0.000 2.349 32 L HA 0.435 4.778 4.340 0.005 0.000 0.278 32 L C -1.427 175.450 176.870 0.011 0.000 0.996 32 L CA -0.354 54.489 54.840 0.004 0.000 0.825 32 L CB 0.882 42.947 42.059 0.009 0.000 1.243 32 L HN 0.186 nan 8.230 nan 0.000 0.412 33 L N 4.364 125.552 121.223 -0.059 0.000 2.298 33 L HA 0.614 4.957 4.340 0.005 0.000 0.284 33 L C -0.024 176.653 176.870 -0.323 0.000 1.013 33 L CA -0.415 54.316 54.840 -0.182 0.000 0.824 33 L CB 1.603 43.514 42.059 -0.248 0.000 1.221 33 L HN 0.692 nan 8.230 nan 0.000 0.418 34 S N 2.504 117.992 115.700 -0.353 0.000 2.473 34 S HA 0.265 4.738 4.470 0.005 0.000 0.307 34 S C 0.743 175.106 174.600 -0.395 0.000 1.094 34 S CA -0.732 57.296 58.200 -0.286 0.000 1.070 34 S CB 1.905 65.043 63.200 -0.103 0.000 1.019 34 S HN 0.764 nan 8.310 nan 0.000 0.480 35 K N 2.996 123.170 120.400 -0.378 0.000 2.032 35 K HA -0.144 4.179 4.320 0.005 0.000 0.209 35 K C 0.697 177.223 176.600 -0.125 0.000 1.048 35 K CA 2.089 58.188 56.287 -0.313 0.000 0.927 35 K CB -0.268 32.045 32.500 -0.312 0.000 0.712 35 K HN 0.664 nan 8.250 nan 0.000 0.441 36 D N 0.212 120.562 120.400 -0.083 0.000 2.144 36 D HA -0.098 4.545 4.640 0.005 0.000 0.200 36 D C 1.742 178.108 176.300 0.109 0.000 0.978 36 D CA 1.215 55.245 54.000 0.050 0.000 0.833 36 D CB -0.164 40.623 40.800 -0.022 0.000 0.961 36 D HN 0.379 nan 8.370 nan 0.000 0.470 37 A N 0.232 123.105 122.820 0.090 0.000 1.902 37 A HA -0.167 4.156 4.320 0.005 0.000 0.217 37 A C 1.951 179.659 177.584 0.206 0.000 1.181 37 A CA 0.928 53.055 52.037 0.151 0.000 0.623 37 A CB -0.828 18.273 19.000 0.168 0.000 0.818 37 A HN 0.110 nan 8.150 nan 0.000 0.443 38 F N 0.450 120.347 119.950 -0.087 0.000 2.134 38 F HA -0.087 4.444 4.527 0.006 0.000 0.299 38 F C 2.260 177.931 175.800 -0.215 0.000 1.097 38 F CA 1.363 59.291 58.000 -0.120 0.000 1.264 38 F CB -0.527 38.406 39.000 -0.110 0.000 1.001 38 F HN 0.191 nan 8.300 nan 0.000 0.479 39 K N 0.150 120.500 120.400 -0.082 0.000 2.057 39 K HA -0.199 4.124 4.320 0.005 0.000 0.207 39 K C 1.920 178.102 176.600 -0.696 0.000 1.049 39 K CA 1.798 57.800 56.287 -0.475 0.000 0.931 39 K CB -0.356 31.901 32.500 -0.406 0.000 0.714 39 K HN 0.328 nan 8.250 nan 0.000 0.440 40 E N 0.732 120.737 120.200 -0.325 0.000 2.110 40 E HA -0.101 4.252 4.350 0.005 0.000 0.193 40 E C 0.937 177.458 176.600 -0.132 0.000 0.988 40 E CA 0.494 56.741 56.400 -0.255 0.000 0.804 40 E CB -0.009 29.671 29.700 -0.034 0.000 0.745 40 E HN -0.010 nan 8.360 nan 0.000 0.458 44 D N 0.657 121.248 120.400 0.318 0.000 2.144 44 D HA -0.013 4.630 4.640 0.005 0.000 0.200 44 D C 2.366 178.779 176.300 0.188 0.000 0.978 44 D CA 1.794 55.958 54.000 0.272 0.000 0.833 44 D CB -0.470 40.454 40.800 0.207 0.000 0.961 44 D HN 0.419 nan 8.370 nan 0.000 0.470 45 G N -0.294 108.591 108.800 0.143 0.000 2.453 45 G HA2 -0.004 3.959 3.960 0.005 0.000 0.215 45 G HA3 -0.004 3.959 3.960 0.005 0.000 0.215 45 G C 1.471 176.446 174.900 0.125 0.000 1.147 45 G CA 0.065 45.227 45.100 0.103 0.000 0.802 45 G HN 0.253 nan 8.290 nan 0.000 0.535 46 L N -0.400 120.940 121.223 0.194 0.000 2.781 46 L HA 0.431 4.774 4.340 0.005 0.000 0.245 46 L C 1.165 178.162 176.870 0.213 0.000 1.118 46 L CA 0.256 55.228 54.840 0.219 0.000 0.918 46 L CB 0.267 42.534 42.059 0.347 0.000 1.246 46 L HN 0.358 nan 8.230 nan 0.000 0.526 47 G N 0.190 109.158 108.800 0.279 0.000 2.712 47 G HA2 -0.151 3.812 3.960 0.005 0.000 0.683 47 G HA3 -0.151 3.812 3.960 0.005 0.000 0.683 47 G C -1.326 173.828 174.900 0.423 0.000 1.320 47 G CA -0.280 44.933 45.100 0.189 0.000 0.847 47 G HN 0.217 nan 8.290 nan 0.000 0.553 48 W N -0.554 120.807 121.300 0.101 0.000 3.032 48 W HA 0.813 5.477 4.660 0.006 0.000 0.341 48 W C 0.542 177.013 176.519 -0.079 0.000 1.202 48 W CA -0.306 57.087 57.345 0.080 0.000 1.132 48 W CB 0.901 30.221 29.460 -0.234 0.000 1.465 48 W HN 1.677 nan 8.180 nan 0.000 0.576 49 S N -0.208 115.657 115.700 0.275 0.000 5.689 49 S HA 0.187 4.660 4.470 0.005 0.000 0.127 49 S C -0.500 174.254 174.600 0.257 0.000 1.086 49 S CA 0.598 58.827 58.200 0.048 0.000 1.406 49 S CB 0.392 63.499 63.200 -0.154 0.000 2.070 49 S HN 0.618 nan 8.310 nan 0.000 0.631 50 D N 0.239 120.794 120.400 0.259 0.000 2.687 50 D HA 0.562 5.205 4.640 0.005 0.000 0.264 50 D C 0.831 177.277 176.300 0.244 0.000 1.091 50 D CA -0.653 53.478 54.000 0.217 0.000 1.123 50 D CB 1.259 42.145 40.800 0.143 0.000 1.407 50 D HN 0.191 nan 8.370 nan 0.000 0.591 51 R N -0.570 120.035 120.500 0.173 0.000 2.096 51 R HA -0.118 4.225 4.340 0.005 0.000 0.235 51 R C 1.904 178.304 176.300 0.167 0.000 1.127 51 R CA 2.356 58.547 56.100 0.153 0.000 0.968 51 R CB -1.181 29.181 30.300 0.104 0.000 0.861 51 R HN 0.722 nan 8.270 nan 0.000 0.440 52 E N -0.968 119.338 120.200 0.175 0.000 2.110 52 E HA -0.213 4.140 4.350 0.005 0.000 0.193 52 E C 1.950 178.691 176.600 0.236 0.000 0.988 52 E CA 1.521 58.024 56.400 0.171 0.000 0.804 52 E CB -0.414 29.380 29.700 0.156 0.000 0.745 52 E HN 0.742 nan 8.360 nan 0.000 0.458 53 W N 0.873 122.241 121.300 0.114 0.000 2.381 53 W HA -0.155 4.509 4.660 0.006 0.000 0.301 53 W C 2.386 179.041 176.519 0.227 0.000 1.205 53 W CA 1.454 58.891 57.345 0.152 0.000 1.285 53 W CB -0.341 29.215 29.460 0.161 0.000 1.133 53 W HN 0.152 nan 8.180 nan 0.000 0.521 54 S N 0.855 116.713 115.700 0.265 0.000 2.370 54 S HA -0.223 4.250 4.470 0.005 0.000 0.226 54 S C 1.907 176.553 174.600 0.077 0.000 1.033 54 S CA 1.637 59.995 58.200 0.264 0.000 1.011 54 S CB -0.301 63.073 63.200 0.288 0.000 0.852 54 S HN 0.330 nan 8.310 nan 0.000 0.457 55 R N 0.187 120.721 120.500 0.055 0.000 2.075 55 R HA 0.043 4.386 4.340 0.005 0.000 0.232 55 R C 2.742 179.002 176.300 -0.066 0.000 1.126 55 R CA 1.530 57.636 56.100 0.010 0.000 0.963 55 R CB -0.249 30.072 30.300 0.035 0.000 0.858 55 R HN 0.404 nan 8.270 nan 0.000 0.435 56 R N 0.018 120.445 120.500 -0.121 0.000 2.075 56 R HA -0.051 4.292 4.340 0.005 0.000 0.232 56 R C 2.281 178.380 176.300 -0.335 0.000 1.126 56 R CA 1.120 57.099 56.100 -0.202 0.000 0.963 56 R CB -0.337 29.834 30.300 -0.215 0.000 0.858 56 R HN 0.034 nan 8.270 nan 0.000 0.435 57 V N 0.405 120.009 119.914 -0.518 0.000 2.407 57 V HA -0.160 3.963 4.120 0.005 0.000 0.248 57 V C 2.344 178.245 176.094 -0.321 0.000 1.055 57 V CA 2.115 64.094 62.300 -0.535 0.000 1.049 57 V CB -0.842 30.537 31.823 -0.741 0.000 0.662 57 V HN 0.561 nan 8.190 nan 0.000 0.455 58 G N -0.333 108.341 108.800 -0.211 0.000 2.418 58 G HA2 -0.209 3.754 3.960 0.005 0.000 0.217 58 G HA3 -0.209 3.754 3.960 0.005 0.000 0.217 58 G C 1.775 176.620 174.900 -0.092 0.000 1.158 58 G CA 0.991 46.017 45.100 -0.123 0.000 0.771 58 G HN 0.600 nan 8.290 nan 0.000 0.545 59 A N 0.213 122.984 122.820 -0.082 0.000 1.933 59 A HA -0.011 4.312 4.320 0.005 0.000 0.218 59 A C 2.523 180.085 177.584 -0.037 0.000 1.175 59 A CA 2.454 54.464 52.037 -0.044 0.000 0.628 59 A CB -0.803 18.172 19.000 -0.041 0.000 0.814 59 A HN 0.310 nan 8.150 nan 0.000 0.444 60 T N 0.075 114.580 114.554 -0.082 0.000 2.812 60 T HA 0.086 4.439 4.350 0.005 0.000 0.264 60 T C 2.263 176.954 174.700 -0.016 0.000 1.042 60 T CA 1.294 63.356 62.100 -0.063 0.000 1.140 60 T CB -0.417 68.378 68.868 -0.122 0.000 0.870 60 T HN 0.581 nan 8.240 nan 0.000 0.445 61 A N 1.170 123.966 122.820 -0.040 0.000 1.908 61 A HA 0.039 4.362 4.320 0.005 0.000 0.218 61 A C 1.347 178.957 177.584 0.044 0.000 1.181 61 A CA 0.859 52.922 52.037 0.044 0.000 0.627 61 A CB -0.829 18.158 19.000 -0.022 0.000 0.818 61 A HN 0.491 nan 8.150 nan 0.000 0.445 66 Y N -0.117 120.224 120.300 0.069 0.000 2.242 66 Y HA -0.204 4.348 4.550 0.004 0.000 0.291 66 Y C 2.740 178.697 175.900 0.095 0.000 1.137 66 Y CA 2.286 60.427 58.100 0.067 0.000 1.181 66 Y CB -0.414 38.090 38.460 0.073 0.000 0.989 66 Y HN 0.474 nan 8.280 nan 0.000 0.527 67 H N -0.680 118.509 119.070 0.198 0.000 2.321 67 H HA -0.124 4.435 4.556 0.005 0.000 0.300 67 H C 2.042 177.436 175.328 0.109 0.000 1.087 67 H CA 2.373 58.503 56.048 0.136 0.000 1.319 67 H CB -0.230 29.602 29.762 0.116 0.000 1.379 67 H HN 0.126 nan 8.280 nan 0.000 0.501 68 T N 0.238 114.856 114.554 0.106 0.000 2.857 68 T HA -0.023 4.330 4.350 0.005 0.000 0.266 68 T C 2.232 176.924 174.700 -0.014 0.000 1.048 68 T CA 1.025 63.151 62.100 0.044 0.000 1.139 68 T CB -0.629 68.378 68.868 0.231 0.000 0.874 68 T HN 0.547 nan 8.240 nan 0.000 0.455 69 A N 1.588 124.403 122.820 -0.009 0.000 1.940 69 A HA 0.065 4.388 4.320 0.005 0.000 0.219 69 A C 2.619 180.186 177.584 -0.028 0.000 1.176 69 A CA 1.925 53.935 52.037 -0.045 0.000 0.631 69 A CB -1.078 17.862 19.000 -0.100 0.000 0.814 69 A HN 0.508 nan 8.150 nan 0.000 0.446 70 A N -1.651 121.160 122.820 -0.015 0.000 1.902 70 A HA -0.114 4.209 4.320 0.005 0.000 0.217 70 A C 2.387 179.946 177.584 -0.041 0.000 1.181 70 A CA 2.373 54.407 52.037 -0.005 0.000 0.623 70 A CB -1.227 17.774 19.000 0.001 0.000 0.818 70 A HN 0.466 nan 8.150 nan 0.000 0.443 71 T N -0.693 113.803 114.554 -0.096 0.000 2.904 71 T HA -0.017 4.336 4.350 0.005 0.000 0.267 71 T C 1.730 176.406 174.700 -0.040 0.000 1.059 71 T CA 1.329 63.381 62.100 -0.080 0.000 1.137 71 T CB -0.480 68.317 68.868 -0.119 0.000 0.879 71 T HN 0.388 nan 8.240 nan 0.000 0.467 72 I N 0.478 121.029 120.570 -0.032 0.000 2.202 72 I HA -0.087 4.086 4.170 0.005 0.000 0.242 72 I C 2.312 178.424 176.117 -0.008 0.000 1.091 72 I CA 1.082 62.373 61.300 -0.016 0.000 1.368 72 I CB -0.300 37.693 38.000 -0.013 0.000 1.058 72 I HN 0.239 nan 8.210 nan 0.000 0.410 73 L N 0.078 121.298 121.223 -0.005 0.000 2.083 73 L HA -0.241 4.102 4.340 0.005 0.000 0.209 73 L C 2.582 179.458 176.870 0.010 0.000 1.083 73 L CA 1.429 56.279 54.840 0.016 0.000 0.752 73 L CB -0.590 41.498 42.059 0.049 0.000 0.899 73 L HN 0.310 nan 8.230 nan 0.000 0.433 74 Q N -0.470 119.330 119.800 -0.000 0.000 2.226 74 Q HA -0.170 4.173 4.340 0.005 0.000 0.204 74 Q C 2.282 178.278 176.000 -0.007 0.000 0.975 74 Q CA 1.677 57.476 55.803 -0.007 0.000 0.866 74 Q CB -0.088 28.643 28.738 -0.012 0.000 0.915 74 Q HN 0.581 nan 8.270 nan 0.000 0.440 75 S N -1.368 114.328 115.700 -0.006 0.000 2.562 75 S HA 0.127 4.600 4.470 0.005 0.000 0.221 75 S C 1.400 175.999 174.600 -0.002 0.000 0.975 75 S CA 0.465 58.662 58.200 -0.005 0.000 0.918 75 S CB 0.408 63.605 63.200 -0.004 0.000 0.772 75 S HN 0.500 nan 8.310 nan 0.000 0.531 76 G N 0.220 109.020 108.800 0.000 0.000 2.141 76 G HA2 -0.241 3.722 3.960 0.005 0.000 0.231 76 G HA3 -0.241 3.722 3.960 0.005 0.000 0.231 76 G C -0.206 174.698 174.900 0.006 0.000 0.984 76 G CA 0.157 45.258 45.100 0.003 0.000 0.660 76 G HN 0.803 nan 8.290 nan 0.000 0.525 77 Q N 1.186 120.990 119.800 0.005 0.000 2.241 77 Q HA 0.729 5.072 4.340 0.005 0.000 0.254 77 Q C 0.446 176.450 176.000 0.007 0.000 0.917 77 Q CA -0.137 55.669 55.803 0.005 0.000 0.919 77 Q CB 1.138 29.878 28.738 0.003 0.000 1.237 77 Q HN 0.234 nan 8.270 nan 0.000 0.434 78 S N 2.800 118.505 115.700 0.007 0.000 2.632 78 S HA 0.728 5.201 4.470 0.005 0.000 0.267 78 S C -0.595 174.001 174.600 -0.007 0.000 1.276 78 S CA -0.433 57.770 58.200 0.005 0.000 0.998 78 S CB 0.327 63.533 63.200 0.011 0.000 0.953 78 S HN 0.621 nan 8.310 nan 0.000 0.547 79 L N -1.031 120.178 121.223 -0.023 0.000 2.775 79 L HA 0.744 5.087 4.340 0.005 0.000 0.263 79 L C -1.313 175.527 176.870 -0.050 0.000 1.017 79 L CA -0.864 53.956 54.840 -0.033 0.000 0.891 79 L CB 0.839 42.871 42.059 -0.043 0.000 1.482 79 L HN 0.554 nan 8.230 nan 0.000 0.410 83 S N 2.593 117.980 115.700 -0.522 0.000 2.636 83 S HA 0.337 4.809 4.470 0.005 0.000 0.266 83 S C -1.618 172.623 174.600 -0.598 0.000 1.147 83 S CA -0.543 57.195 58.200 -0.770 0.000 0.815 83 S CB 0.689 63.074 63.200 -1.358 0.000 1.119 83 S HN 0.555 nan 8.310 nan 0.000 0.470 84 N N 2.226 120.677 118.700 -0.416 0.000 2.968 84 N HA 0.212 4.955 4.740 0.005 0.000 0.271 84 N C -0.856 174.538 175.510 -0.193 0.000 1.174 84 N CA -0.137 52.784 53.050 -0.215 0.000 1.096 84 N CB -0.954 37.479 38.487 -0.090 0.000 1.403 84 N HN 0.348 nan 8.380 nan 0.000 0.522 85 F N 1.004 120.920 119.950 -0.056 0.000 2.553 85 F HA 0.170 4.698 4.527 0.003 0.000 0.356 85 F C 1.487 177.275 175.800 -0.020 0.000 1.142 85 F CA -0.072 57.911 58.000 -0.029 0.000 1.322 85 F CB 0.700 39.683 39.000 -0.029 0.000 1.126 85 F HN 0.069 nan 8.300 nan 0.000 0.599 86 R N 1.857 122.483 120.500 0.210 0.000 2.387 86 R HA 0.354 4.697 4.340 0.005 0.000 0.314 86 R C 0.563 176.928 176.300 0.107 0.000 0.958 86 R CA -0.609 55.563 56.100 0.119 0.000 0.846 86 R CB 1.677 32.031 30.300 0.089 0.000 1.147 86 R HN 0.542 nan 8.270 nan 0.000 0.447 87 V N 2.483 122.439 119.914 0.069 0.000 2.332 87 V HA -0.303 3.820 4.120 0.005 0.000 0.248 87 V C 1.927 178.045 176.094 0.040 0.000 1.055 87 V CA 2.413 64.740 62.300 0.046 0.000 1.038 87 V CB -0.452 31.387 31.823 0.027 0.000 0.651 87 V HN 0.848 nan 8.190 nan 0.000 0.450 88 D N -0.205 120.218 120.400 0.039 0.000 2.178 88 D HA -0.180 4.463 4.640 0.005 0.000 0.201 88 D C 1.811 178.128 176.300 0.028 0.000 0.980 88 D CA 1.575 55.593 54.000 0.029 0.000 0.842 88 D CB -0.258 40.558 40.800 0.027 0.000 0.948 88 D HN 0.466 nan 8.370 nan 0.000 0.472 89 L N -0.472 120.776 121.223 0.042 0.000 2.547 89 L HA 0.136 4.479 4.340 0.005 0.000 0.218 89 L C 1.657 178.551 176.870 0.040 0.000 1.048 89 L CA 0.340 55.201 54.840 0.034 0.000 0.859 89 L CB 0.177 42.261 42.059 0.042 0.000 1.128 89 L HN -0.172 nan 8.230 nan 0.000 0.483 90 D N -0.121 120.336 120.400 0.096 0.000 2.317 90 D HA -0.085 4.558 4.640 0.005 0.000 0.211 90 D C 1.862 178.200 176.300 0.063 0.000 0.966 90 D CA 1.061 55.145 54.000 0.139 0.000 0.876 90 D CB 0.265 41.251 40.800 0.310 0.000 0.927 90 D HN 0.235 nan 8.370 nan 0.000 0.519 91 T N 0.936 115.511 114.554 0.035 0.000 2.684 91 T HA -0.186 4.167 4.350 0.005 0.000 0.267 91 T C 1.847 176.550 174.700 0.006 0.000 1.036 91 T CA 1.209 63.318 62.100 0.015 0.000 1.148 91 T CB -0.086 68.787 68.868 0.008 0.000 0.863 91 T HN 0.271 nan 8.240 nan 0.000 0.436 92 E N 0.752 120.944 120.200 -0.012 0.000 2.152 92 E HA -0.032 4.321 4.350 0.005 0.000 0.192 92 E C 1.105 177.665 176.600 -0.067 0.000 0.983 92 E CA 0.233 56.616 56.400 -0.029 0.000 0.818 92 E CB 0.209 29.891 29.700 -0.030 0.000 0.758 92 E HN 0.404 nan 8.360 nan 0.000 0.467 96 N N 1.470 120.202 118.700 0.054 0.000 2.166 96 N HA -0.113 4.630 4.740 0.005 0.000 0.186 96 N C 1.662 177.230 175.510 0.098 0.000 1.019 96 N CA 1.090 54.165 53.050 0.041 0.000 0.856 96 N CB -0.043 38.430 38.487 -0.022 0.000 0.993 96 N HN 0.127 nan 8.380 nan 0.000 0.426 97 L N 1.116 122.438 121.223 0.164 0.000 2.017 97 L HA -0.155 4.188 4.340 0.005 0.000 0.208 97 L C 2.265 179.321 176.870 0.311 0.000 1.073 97 L CA 1.834 56.834 54.840 0.267 0.000 0.745 97 L CB -0.964 41.330 42.059 0.392 0.000 0.894 97 L HN 0.330 nan 8.230 nan 0.000 0.432 98 H N -0.992 118.236 119.070 0.262 0.000 2.387 98 H HA -0.145 4.414 4.556 0.006 0.000 0.299 98 H C 1.812 177.110 175.328 -0.050 0.000 1.099 98 H CA 1.931 57.958 56.048 -0.036 0.000 1.315 98 H CB 0.104 29.644 29.762 -0.369 0.000 1.380 98 H HN 0.393 nan 8.280 nan 0.000 0.513 99 T N 1.555 116.177 114.554 0.114 0.000 2.759 99 T HA -0.130 4.223 4.350 0.005 0.000 0.269 99 T C 2.080 176.784 174.700 0.007 0.000 1.042 99 T CA 1.735 63.868 62.100 0.055 0.000 1.140 99 T CB -0.220 68.680 68.868 0.053 0.000 0.864 99 T HN 0.635 nan 8.240 nan 0.000 0.455 100 I N -1.931 118.652 120.570 0.022 0.000 3.645 100 I HA 0.574 4.747 4.170 0.005 0.000 0.300 100 I C 0.789 176.904 176.117 -0.004 0.000 1.260 100 I CA -0.291 61.016 61.300 0.012 0.000 1.365 100 I CB 0.385 38.404 38.000 0.032 0.000 1.077 100 I HN 0.031 nan 8.210 nan 0.000 0.439 101 A N 2.799 125.613 122.820 -0.010 0.000 3.158 101 A HA 0.535 4.858 4.320 0.005 0.000 0.302 101 A C -2.873 174.674 177.584 -0.060 0.000 1.162 101 A CA -0.982 51.054 52.037 -0.002 0.000 0.824 101 A CB -0.148 18.892 19.000 0.067 0.000 1.322 101 A HN 0.016 nan 8.150 nan 0.000 0.510 102 P HA 0.372 nan 4.420 nan 0.000 0.264 102 P C -0.680 176.450 177.300 -0.283 0.000 1.183 102 P CA 0.677 63.373 63.100 -0.675 0.000 0.763 102 P CB 0.047 31.454 31.700 -0.487 0.000 0.807 103 F N -1.470 118.329 119.950 -0.251 0.000 2.662 103 F HA 0.620 5.150 4.527 0.004 0.000 0.312 103 F C -0.928 174.932 175.800 0.100 0.000 1.113 103 F CA -1.109 56.878 58.000 -0.022 0.000 0.951 103 F CB 0.746 39.752 39.000 0.009 0.000 1.344 103 F HN -0.017 nan 8.300 nan 0.000 0.462 104 T N 3.572 118.310 114.554 0.307 0.000 2.756 104 T HA 0.455 4.808 4.350 0.005 0.000 0.290 104 T C -2.804 172.077 174.700 0.302 0.000 0.985 104 T CA -1.248 60.984 62.100 0.219 0.000 0.955 104 T CB 1.222 70.156 68.868 0.109 0.000 0.930 104 T HN 0.408 nan 8.240 nan 0.000 0.451 105 P HA 0.491 nan 4.420 nan 0.000 0.279 105 P C -0.898 176.454 177.300 0.087 0.000 1.239 105 P CA -0.487 62.749 63.100 0.226 0.000 0.789 105 P CB 1.033 32.884 31.700 0.253 0.000 0.933 106 I N 2.029 122.629 120.570 0.050 0.000 2.499 106 I HA 0.352 4.525 4.170 0.005 0.000 0.288 106 I C -0.047 176.113 176.117 0.071 0.000 1.048 106 I CA -0.620 60.706 61.300 0.044 0.000 1.062 106 I CB 2.565 40.586 38.000 0.036 0.000 1.238 106 I HN 0.292 nan 8.210 nan 0.000 0.426 107 Q N 6.552 126.417 119.800 0.107 0.000 2.337 107 Q HA 0.666 5.009 4.340 0.005 0.000 0.270 107 Q C -1.671 174.359 176.000 0.050 0.000 1.043 107 Q CA -0.629 55.205 55.803 0.051 0.000 0.794 107 Q CB 2.466 31.204 28.738 0.000 0.000 1.281 107 Q HN 0.607 nan 8.270 nan 0.000 0.446 108 I N 3.583 124.157 120.570 0.006 0.000 2.389 108 I HA 0.468 4.641 4.170 0.005 0.000 0.288 108 I C -0.476 175.605 176.117 -0.059 0.000 0.999 108 I CA -0.695 60.564 61.300 -0.068 0.000 1.129 108 I CB 1.805 39.773 38.000 -0.053 0.000 1.288 108 I HN 0.469 nan 8.210 nan 0.000 0.444 109 R N 5.916 126.361 120.500 -0.091 0.000 2.295 109 R HA 0.593 4.936 4.340 0.005 0.000 0.324 109 R C -1.339 174.910 176.300 -0.085 0.000 0.968 109 R CA -0.323 55.732 56.100 -0.075 0.000 0.837 109 R CB 1.258 31.512 30.300 -0.076 0.000 1.133 109 R HN 0.689 nan 8.270 nan 0.000 0.450 110 C N 4.868 124.126 119.300 -0.070 0.000 2.365 110 C HA 0.670 5.133 4.460 0.005 0.000 0.351 110 C C 0.069 175.023 174.990 -0.060 0.000 1.240 110 C CA -0.557 58.422 59.018 -0.065 0.000 2.062 110 C CB 0.733 28.441 27.740 -0.053 0.000 2.387 110 C HN 0.668 nan 8.230 nan 0.000 0.537 111 V N 0.035 119.918 119.914 -0.052 0.000 3.114 111 V HA 1.075 5.198 4.120 0.005 0.000 0.308 111 V C -0.462 175.606 176.094 -0.042 0.000 1.168 111 V CA -0.451 61.828 62.300 -0.035 0.000 1.015 111 V CB 1.496 33.299 31.823 -0.034 0.000 1.050 111 V HN 1.440 nan 8.190 nan 0.000 0.433 112 A N 1.302 124.099 122.820 -0.038 0.000 2.586 112 A HA 0.891 5.214 4.320 0.005 0.000 0.290 112 A C -0.272 177.269 177.584 -0.071 0.000 1.086 112 A CA -0.108 51.883 52.037 -0.077 0.000 0.665 112 A CB 1.061 20.004 19.000 -0.094 0.000 1.279 112 A HN 2.399 nan 8.150 nan 0.000 0.423 113 S N 0.120 115.751 115.700 -0.114 0.000 2.572 113 S HA 0.421 4.894 4.470 0.005 0.000 0.279 113 S C 1.347 175.903 174.600 -0.074 0.000 1.341 113 S CA 0.287 58.432 58.200 -0.091 0.000 1.043 113 S CB 0.994 64.121 63.200 -0.122 0.000 0.887 113 S HN 2.102 nan 8.310 nan 0.000 0.516 114 G N 1.547 110.315 108.800 -0.052 0.000 2.476 114 G HA2 -0.234 3.729 3.960 0.005 0.000 0.218 114 G HA3 -0.234 3.729 3.960 0.005 0.000 0.218 114 G C 0.947 175.815 174.900 -0.053 0.000 1.164 114 G CA 0.990 46.061 45.100 -0.049 0.000 0.768 114 G HN 0.776 nan 8.290 nan 0.000 0.560 115 D N 0.070 120.439 120.400 -0.052 0.000 2.104 115 D HA -0.095 4.548 4.640 0.005 0.000 0.194 115 D C 2.754 179.016 176.300 -0.063 0.000 0.994 115 D CA 0.804 54.775 54.000 -0.049 0.000 0.830 115 D CB -0.549 40.227 40.800 -0.040 0.000 0.959 115 D HN 0.196 nan 8.370 nan 0.000 0.452 116 V N 0.934 120.793 119.914 -0.092 0.000 2.343 116 V HA -0.198 3.925 4.120 0.005 0.000 0.247 116 V C 2.609 178.655 176.094 -0.080 0.000 1.051 116 V CA 1.061 63.297 62.300 -0.106 0.000 1.036 116 V CB -0.390 31.329 31.823 -0.175 0.000 0.654 116 V HN 0.210 nan 8.190 nan 0.000 0.451 117 L N -0.673 120.506 121.223 -0.073 0.000 2.046 117 L HA -0.157 4.186 4.340 0.005 0.000 0.208 117 L C 2.471 179.309 176.870 -0.052 0.000 1.077 117 L CA 1.147 55.952 54.840 -0.059 0.000 0.747 117 L CB -0.679 41.348 42.059 -0.053 0.000 0.896 117 L HN 0.200 nan 8.230 nan 0.000 0.432 118 V N 0.282 120.166 119.914 -0.050 0.000 2.343 118 V HA -0.286 3.837 4.120 0.005 0.000 0.247 118 V C 3.060 179.132 176.094 -0.037 0.000 1.051 118 V CA 2.266 64.540 62.300 -0.042 0.000 1.036 118 V CB -1.012 30.788 31.823 -0.037 0.000 0.654 118 V HN 0.621 nan 8.190 nan 0.000 0.451 119 E N 0.271 120.448 120.200 -0.038 0.000 2.085 119 E HA -0.312 4.041 4.350 0.005 0.000 0.194 119 E C 2.192 178.772 176.600 -0.033 0.000 0.994 119 E CA 1.912 58.292 56.400 -0.033 0.000 0.801 119 E CB -0.565 29.114 29.700 -0.034 0.000 0.743 119 E HN 0.691 nan 8.360 nan 0.000 0.453 120 R N -0.646 119.831 120.500 -0.039 0.000 2.066 120 R HA 0.112 4.455 4.340 0.005 0.000 0.232 120 R C 2.668 178.947 176.300 -0.036 0.000 1.131 120 R CA 1.336 57.414 56.100 -0.037 0.000 0.955 120 R CB -0.439 29.835 30.300 -0.043 0.000 0.851 120 R HN 0.449 nan 8.270 nan 0.000 0.432 121 I N 1.000 121.547 120.570 -0.039 0.000 2.163 121 I HA -0.339 3.834 4.170 0.005 0.000 0.243 121 I C 2.267 178.365 176.117 -0.033 0.000 1.085 121 I CA 1.486 62.762 61.300 -0.039 0.000 1.347 121 I CB -0.278 37.696 38.000 -0.042 0.000 1.044 121 I HN 0.168 nan 8.210 nan 0.000 0.408 122 L N 0.238 121.443 121.223 -0.029 0.000 1.994 122 L HA -0.222 4.121 4.340 0.005 0.000 0.208 122 L C 2.863 179.720 176.870 -0.021 0.000 1.071 122 L CA 1.900 56.726 54.840 -0.023 0.000 0.745 122 L CB -0.734 41.312 42.059 -0.021 0.000 0.892 122 L HN 0.378 nan 8.230 nan 0.000 0.431 123 S N -0.192 115.495 115.700 -0.021 0.000 2.382 123 S HA -0.200 4.273 4.470 0.005 0.000 0.228 123 S C 2.058 176.647 174.600 -0.019 0.000 1.027 123 S CA 0.843 59.032 58.200 -0.018 0.000 0.991 123 S CB -0.434 62.756 63.200 -0.017 0.000 0.823 123 S HN 0.336 nan 8.310 nan 0.000 0.469 124 R N 0.675 121.162 120.500 -0.023 0.000 2.096 124 R HA 0.159 4.502 4.340 0.005 0.000 0.235 124 R C 2.285 178.571 176.300 -0.023 0.000 1.127 124 R CA 1.672 57.758 56.100 -0.023 0.000 0.968 124 R CB -0.511 29.773 30.300 -0.028 0.000 0.861 124 R HN 0.477 nan 8.270 nan 0.000 0.440 125 I N 0.095 120.649 120.570 -0.026 0.000 2.406 125 I HA -0.166 4.007 4.170 0.005 0.000 0.249 125 I C 2.507 178.608 176.117 -0.027 0.000 1.122 125 I CA 0.868 62.151 61.300 -0.028 0.000 1.431 125 I CB -0.284 37.700 38.000 -0.027 0.000 1.087 125 I HN 0.173 nan 8.210 nan 0.000 0.424 126 A N 0.200 123.007 122.820 -0.021 0.000 1.873 126 A HA -0.183 4.140 4.320 0.005 0.000 0.215 126 A C 2.100 179.673 177.584 -0.018 0.000 1.186 126 A CA 1.254 53.280 52.037 -0.018 0.000 0.616 126 A CB -0.351 18.641 19.000 -0.014 0.000 0.823 126 A HN 0.355 nan 8.150 nan 0.000 0.442 127 Q N -1.093 118.696 119.800 -0.018 0.000 2.444 127 Q HA 0.152 4.495 4.340 0.005 0.000 0.206 127 Q C 1.211 177.199 176.000 -0.020 0.000 0.948 127 Q CA 0.719 56.512 55.803 -0.016 0.000 0.946 127 Q CB -0.206 28.524 28.738 -0.012 0.000 1.027 127 Q HN 0.978 nan 8.270 nan 0.000 0.513 128 G N 0.613 109.396 108.800 -0.028 0.000 2.155 128 G HA2 -0.386 3.577 3.960 0.005 0.000 0.257 128 G HA3 -0.386 3.577 3.960 0.005 0.000 0.257 128 G C 1.046 175.927 174.900 -0.031 0.000 0.983 128 G CA 0.691 45.767 45.100 -0.039 0.000 0.676 128 G HN 0.511 nan 8.290 nan 0.000 0.528 129 A N -0.528 122.282 122.820 -0.016 0.000 2.019 129 A HA 0.290 4.613 4.320 0.005 0.000 0.219 129 A C 1.646 179.240 177.584 0.015 0.000 1.164 129 A CA 1.972 54.008 52.037 -0.002 0.000 0.644 129 A CB -0.079 18.919 19.000 -0.004 0.000 0.805 129 A HN 0.646 nan 8.150 nan 0.000 0.449 130 R N 0.536 121.043 120.500 0.011 0.000 2.265 130 R HA 0.180 4.523 4.340 0.005 0.000 0.314 130 R C -0.056 176.292 176.300 0.080 0.000 1.053 130 R CA -0.558 55.576 56.100 0.057 0.000 0.931 130 R CB -0.123 30.187 30.300 0.017 0.000 1.024 130 R HN 0.469 nan 8.270 nan 0.000 0.457 131 H N 6.449 125.581 119.070 0.103 0.000 3.034 131 H HA 0.023 4.582 4.556 0.005 0.000 0.324 131 H C -1.574 173.608 175.328 -0.242 0.000 1.015 131 H CA -1.175 54.842 56.048 -0.052 0.000 1.429 131 H CB 1.392 31.130 29.762 -0.040 0.000 1.429 131 H HN 0.530 nan 8.280 nan 0.000 0.585 132 P HA -0.073 nan 4.420 nan 0.000 0.223 132 P C 1.313 178.005 177.300 -1.013 0.000 1.151 132 P CA 1.240 63.921 63.100 -0.699 0.000 0.787 132 P CB -0.058 31.071 31.700 -0.951 0.000 0.788 133 G N -0.424 107.693 108.800 -1.139 0.000 2.509 133 G HA2 -0.213 3.750 3.960 0.005 0.000 0.218 133 G HA3 -0.213 3.750 3.960 0.005 0.000 0.218 133 G C 1.417 175.668 174.900 -1.082 0.000 1.124 133 G CA 0.344 44.545 45.100 -1.499 0.000 0.776 133 G HN 0.331 nan 8.290 nan 0.000 0.547 134 H N -0.497 118.313 119.070 -0.433 0.000 2.456 134 H HA -0.040 4.520 4.556 0.006 0.000 0.296 134 H C 1.649 176.953 175.328 -0.040 0.000 1.079 134 H CA 0.908 56.933 56.048 -0.038 0.000 1.322 134 H CB -0.368 29.416 29.762 0.037 0.000 1.388 134 H HN 0.223 nan 8.280 nan 0.000 0.538 135 C N 3.011 122.310 119.300 -0.003 0.000 3.899 135 C HA -0.144 4.319 4.460 0.005 0.000 0.297 135 C C -0.158 174.865 174.990 0.054 0.000 1.371 135 C CA -0.418 58.615 59.018 0.026 0.000 2.088 135 C CB -2.214 25.572 27.740 0.077 0.000 1.346 135 C HN 0.423 nan 8.230 nan 0.000 0.658 136 D N 1.206 121.632 120.400 0.043 0.000 2.450 136 D HA 0.324 4.967 4.640 0.005 0.000 0.247 136 D C 0.581 176.888 176.300 0.012 0.000 1.162 136 D CA 1.356 55.370 54.000 0.024 0.000 0.879 136 D CB 0.642 41.440 40.800 -0.004 0.000 1.163 136 D HN 0.765 nan 8.370 nan 0.000 0.472 137 D N 1.432 121.839 120.400 0.011 0.000 2.426 137 D HA 0.321 4.964 4.640 0.005 0.000 0.261 137 D C 1.025 177.321 176.300 -0.007 0.000 1.245 137 D CA 0.029 54.033 54.000 0.006 0.000 0.917 137 D CB -0.197 40.605 40.800 0.003 0.000 1.123 137 D HN 0.517 nan 8.370 nan 0.000 0.508 138 R N 1.059 121.557 120.500 -0.004 0.000 2.600 138 R HA 0.539 4.882 4.340 0.005 0.000 0.392 138 R C 1.225 177.520 176.300 -0.008 0.000 1.032 138 R CA 0.538 56.632 56.100 -0.010 0.000 1.139 138 R CB -0.855 29.439 30.300 -0.010 0.000 1.400 138 R HN 0.969 nan 8.270 nan 0.000 0.566 139 S N -0.135 115.562 115.700 -0.005 0.000 2.624 139 S HA 0.320 4.793 4.470 0.005 0.000 0.263 139 S C -1.619 172.976 174.600 -0.008 0.000 1.287 139 S CA -0.575 57.623 58.200 -0.004 0.000 0.990 139 S CB 1.786 64.987 63.200 0.000 0.000 0.950 139 S HN 0.072 nan 8.310 nan 0.000 0.561 140 P HA -0.063 nan 4.420 nan 0.000 0.215 140 P C 1.573 178.866 177.300 -0.012 0.000 1.153 140 P CA 1.981 65.075 63.100 -0.009 0.000 0.853 140 P CB -0.293 31.403 31.700 -0.007 0.000 0.788 141 A N -0.125 122.689 122.820 -0.010 0.000 1.877 141 A HA -0.219 4.104 4.320 0.005 0.000 0.216 141 A C 2.076 179.649 177.584 -0.018 0.000 1.186 141 A CA 1.971 54.001 52.037 -0.012 0.000 0.620 141 A CB -1.433 17.562 19.000 -0.008 0.000 0.822 141 A HN 0.093 nan 8.150 nan 0.000 0.443 142 D N 0.180 120.570 120.400 -0.017 0.000 2.116 142 D HA -0.159 4.484 4.640 0.005 0.000 0.193 142 D C 1.947 178.227 176.300 -0.034 0.000 0.998 142 D CA 1.410 55.395 54.000 -0.025 0.000 0.836 142 D CB -0.344 40.445 40.800 -0.019 0.000 0.951 142 D HN 0.466 nan 8.370 nan 0.000 0.449 143 L N 0.816 122.021 121.223 -0.029 0.000 2.141 143 L HA -0.141 4.202 4.340 0.005 0.000 0.209 143 L C 2.594 179.443 176.870 -0.036 0.000 1.094 143 L CA 0.975 55.795 54.840 -0.034 0.000 0.763 143 L CB -0.388 41.655 42.059 -0.027 0.000 0.908 143 L HN -0.044 nan 8.230 nan 0.000 0.437 144 E N 0.475 120.657 120.200 -0.029 0.000 2.152 144 E HA -0.123 4.230 4.350 0.005 0.000 0.192 144 E C 2.183 178.762 176.600 -0.036 0.000 0.983 144 E CA 0.717 57.100 56.400 -0.028 0.000 0.818 144 E CB -0.269 29.419 29.700 -0.021 0.000 0.758 144 E HN 0.527 nan 8.360 nan 0.000 0.467 145 L N -0.214 120.985 121.223 -0.041 0.000 2.046 145 L HA -0.123 4.220 4.340 0.005 0.000 0.208 145 L C 2.711 179.532 176.870 -0.081 0.000 1.077 145 L CA 1.284 56.091 54.840 -0.054 0.000 0.747 145 L CB -0.516 41.512 42.059 -0.052 0.000 0.896 145 L HN 0.205 nan 8.230 nan 0.000 0.432 146 V N -0.109 119.754 119.914 -0.085 0.000 2.287 146 V HA -0.330 3.793 4.120 0.005 0.000 0.248 146 V C 2.686 178.727 176.094 -0.088 0.000 1.053 146 V CA 1.946 64.181 62.300 -0.107 0.000 1.027 146 V CB -0.619 31.153 31.823 -0.085 0.000 0.646 146 V HN 0.432 nan 8.190 nan 0.000 0.447 147 R N 0.384 120.847 120.500 -0.062 0.000 2.115 147 R HA -0.114 4.229 4.340 0.005 0.000 0.230 147 R C 2.044 178.319 176.300 -0.041 0.000 1.111 147 R CA 1.643 57.715 56.100 -0.047 0.000 0.976 147 R CB -0.112 30.166 30.300 -0.036 0.000 0.870 147 R HN 0.667 nan 8.270 nan 0.000 0.445 148 S N -1.206 114.468 115.700 -0.043 0.000 2.568 148 S HA 0.124 4.597 4.470 0.005 0.000 0.232 148 S C 1.386 175.964 174.600 -0.035 0.000 0.975 148 S CA -0.539 57.642 58.200 -0.032 0.000 0.949 148 S CB 0.492 63.676 63.200 -0.025 0.000 0.829 148 S HN 0.239 nan 8.310 nan 0.000 0.479 149 R N 1.673 122.138 120.500 -0.059 0.000 2.093 149 R HA 0.326 4.669 4.340 0.005 0.000 0.224 149 R C 1.210 177.507 176.300 -0.005 0.000 1.101 149 R CA 1.148 57.205 56.100 -0.071 0.000 0.979 149 R CB -0.610 29.567 30.300 -0.204 0.000 0.877 149 R HN 0.595 nan 8.270 nan 0.000 0.441 150 G N 0.516 109.324 108.800 0.014 0.000 2.828 150 G HA2 -0.227 3.736 3.960 0.005 0.000 0.463 150 G HA3 -0.227 3.736 3.960 0.005 0.000 0.463 150 G C -1.398 173.585 174.900 0.138 0.000 1.394 150 G CA -0.259 44.873 45.100 0.053 0.000 0.862 150 G HN 0.364 nan 8.290 nan 0.000 0.540 151 D N -0.380 120.078 120.400 0.096 0.000 2.345 151 D HA 0.391 5.034 4.640 0.005 0.000 0.247 151 D C 1.048 177.354 176.300 0.009 0.000 1.108 151 D CA -0.223 53.820 54.000 0.071 0.000 0.894 151 D CB 1.363 42.168 40.800 0.008 0.000 1.203 151 D HN 0.608 nan 8.370 nan 0.000 0.430 152 I N 2.388 122.809 120.570 -0.248 0.000 2.710 152 I HA 0.039 4.212 4.170 0.005 0.000 0.286 152 I C -2.118 173.905 176.117 -0.157 0.000 1.181 152 I CA -1.387 59.654 61.300 -0.433 0.000 1.430 152 I CB 0.762 38.309 38.000 -0.755 0.000 1.367 152 I HN 0.069 nan 8.210 nan 0.000 0.577 153 P HA 0.196 nan 4.420 nan 0.000 0.271 153 P C -2.469 174.807 177.300 -0.039 0.000 1.216 153 P CA -0.850 62.227 63.100 -0.038 0.000 0.771 153 P CB 0.139 31.835 31.700 -0.007 0.000 0.864 154 P HA 0.176 nan 4.420 nan 0.000 0.276 154 P C -0.509 176.780 177.300 -0.019 0.000 1.252 154 P CA -0.269 62.814 63.100 -0.028 0.000 0.802 154 P CB 0.776 32.457 31.700 -0.031 0.000 1.035 155 L N 2.247 123.452 121.223 -0.031 0.000 2.380 155 L HA 0.214 4.557 4.340 0.005 0.000 0.273 155 L C -1.578 175.277 176.870 -0.026 0.000 1.138 155 L CA -1.673 53.146 54.840 -0.035 0.000 0.832 155 L CB 0.135 42.142 42.059 -0.087 0.000 1.124 155 L HN 0.247 nan 8.230 nan 0.000 0.454 156 P HA 0.143 nan 4.420 nan 0.000 0.225 156 P C 0.412 177.704 177.300 -0.013 0.000 1.813 156 P CA 0.004 63.096 63.100 -0.013 0.000 1.013 156 P CB 0.159 31.852 31.700 -0.011 0.000 1.961 157 L N -0.001 121.217 121.223 -0.008 0.000 2.554 157 L HA 0.296 4.639 4.340 0.005 0.000 0.225 157 L C 1.269 178.135 176.870 -0.006 0.000 1.104 157 L CA 0.415 55.259 54.840 0.007 0.000 0.866 157 L CB -0.538 41.548 42.059 0.044 0.000 1.047 157 L HN 0.370 nan 8.230 nan 0.000 0.468 158 G N -0.077 108.717 108.800 -0.009 0.000 2.796 158 G HA2 0.179 4.142 3.960 0.005 0.000 0.571 158 G HA3 0.179 4.142 3.960 0.005 0.000 0.571 158 G C 0.154 175.056 174.900 0.003 0.000 1.370 158 G CA -0.454 44.638 45.100 -0.012 0.000 0.856 158 G HN 0.742 nan 8.290 nan 0.000 0.538 159 G N -0.825 107.975 108.800 -0.001 0.000 2.795 159 G HA2 0.344 4.307 3.960 0.005 0.000 0.664 159 G HA3 0.344 4.307 3.960 0.005 0.000 0.664 159 G C -1.567 173.327 174.900 -0.010 0.000 1.381 159 G CA 0.457 45.555 45.100 -0.003 0.000 0.853 159 G HN 1.641 nan 8.290 nan 0.000 0.545 160 P HA 0.552 nan 4.420 nan 0.000 0.271 160 P C -0.566 176.805 177.300 0.120 0.000 1.218 160 P CA -0.273 62.793 63.100 -0.057 0.000 0.780 160 P CB 1.405 32.774 31.700 -0.552 0.000 0.901 161 L N 3.012 124.344 121.223 0.182 0.000 2.410 161 L HA 0.582 4.925 4.340 0.005 0.000 0.270 161 L C -1.597 175.246 176.870 -0.045 0.000 0.983 161 L CA -0.915 53.980 54.840 0.092 0.000 0.822 161 L CB 1.799 43.868 42.059 0.018 0.000 1.285 161 L HN 0.199 nan 8.230 nan 0.000 0.409 162 L N 3.972 124.987 121.223 -0.347 0.000 2.341 162 L HA 0.732 5.075 4.340 0.005 0.000 0.278 162 L C -0.596 176.054 176.870 -0.368 0.000 1.005 162 L CA 0.275 54.714 54.840 -0.668 0.000 0.818 162 L CB 2.118 43.284 42.059 -1.488 0.000 1.259 162 L HN 0.716 nan 8.230 nan 0.000 0.418 163 T N 4.452 118.846 114.554 -0.267 0.000 2.771 163 T HA 0.582 4.935 4.350 0.005 0.000 0.281 163 T C -0.711 173.887 174.700 -0.170 0.000 0.982 163 T CA -0.324 61.671 62.100 -0.174 0.000 0.978 163 T CB 1.240 70.042 68.868 -0.111 0.000 0.930 163 T HN 0.353 nan 8.240 nan 0.000 0.447 164 V N 3.968 123.799 119.914 -0.140 0.000 2.350 164 V HA 0.296 4.419 4.120 0.005 0.000 0.285 164 V C -0.111 175.939 176.094 -0.073 0.000 1.014 164 V CA -0.929 61.304 62.300 -0.111 0.000 0.831 164 V CB 1.504 33.260 31.823 -0.113 0.000 1.000 164 V HN 0.802 nan 8.190 nan 0.000 0.433 165 D N 3.760 124.128 120.400 -0.053 0.000 2.347 165 D HA 0.164 4.807 4.640 0.005 0.000 0.235 165 D C 1.076 177.355 176.300 -0.034 0.000 1.149 165 D CA -0.079 53.898 54.000 -0.039 0.000 0.850 165 D CB 1.861 42.651 40.800 -0.017 0.000 1.061 165 D HN 0.681 nan 8.370 nan 0.000 0.487 166 T N -0.156 114.364 114.554 -0.057 0.000 3.186 166 T HA 0.041 4.394 4.350 0.005 0.000 0.257 166 T C 1.489 176.118 174.700 -0.119 0.000 1.029 166 T CA -0.202 61.863 62.100 -0.059 0.000 0.916 166 T CB 0.009 68.845 68.868 -0.053 0.000 1.041 166 T HN 0.191 nan 8.240 nan 0.000 0.562 167 T N 1.959 116.392 114.554 -0.202 0.000 2.699 167 T HA -0.005 4.348 4.350 0.005 0.000 0.268 167 T C -0.105 174.192 174.700 -0.671 0.000 1.036 167 T CA 1.222 63.037 62.100 -0.474 0.000 1.147 167 T CB -0.410 68.070 68.868 -0.646 0.000 0.862 167 T HN 0.552 nan 8.240 nan 0.000 0.446 168 F N 0.821 120.764 119.950 -0.012 0.000 2.359 168 F HA 0.381 4.909 4.527 0.002 0.000 0.370 168 F C -1.989 173.804 175.800 -0.011 0.000 1.077 168 F CA -2.898 55.095 58.000 -0.011 0.000 1.136 168 F CB 1.363 40.357 39.000 -0.010 0.000 1.387 168 F HN -0.059 nan 8.300 nan 0.000 0.468 169 P HA -0.171 nan 4.420 nan 0.000 0.218 169 P C 1.736 179.074 177.300 0.063 0.000 1.148 169 P CA 2.005 65.137 63.100 0.053 0.000 0.822 169 P CB 0.192 31.908 31.700 0.026 0.000 0.784 170 E N 0.376 120.625 120.200 0.082 0.000 2.209 170 E HA -0.258 4.095 4.350 0.005 0.000 0.196 170 E C 1.844 178.473 176.600 0.049 0.000 0.993 170 E CA 1.326 57.761 56.400 0.057 0.000 0.819 170 E CB -1.520 28.212 29.700 0.053 0.000 0.745 170 E HN 0.503 nan 8.360 nan 0.000 0.477 171 Q N -0.815 119.028 119.800 0.071 0.000 2.432 171 Q HA 0.137 4.480 4.340 0.005 0.000 0.205 171 Q C 0.227 176.250 176.000 0.038 0.000 0.945 171 Q CA -0.202 55.631 55.803 0.051 0.000 0.924 171 Q CB 0.323 29.105 28.738 0.073 0.000 1.016 171 Q HN 0.410 nan 8.270 nan 0.000 0.503 172 I N 1.911 122.503 120.570 0.037 0.000 2.396 172 I HA 0.079 4.252 4.170 0.005 0.000 0.289 172 I C 0.380 176.507 176.117 0.017 0.000 1.056 172 I CA 0.020 61.332 61.300 0.020 0.000 1.365 172 I CB 0.429 38.437 38.000 0.013 0.000 1.407 172 I HN 0.049 nan 8.210 nan 0.000 0.509 176 A N 1.168 124.023 122.820 0.058 0.000 1.902 176 A HA 0.065 4.388 4.320 0.005 0.000 0.217 176 A C 1.993 179.649 177.584 0.121 0.000 1.181 176 A CA 1.461 53.546 52.037 0.080 0.000 0.623 176 A CB -0.768 18.267 19.000 0.058 0.000 0.818 176 A HN 0.381 nan 8.150 nan 0.000 0.443 177 I N -0.639 119.984 120.570 0.088 0.000 2.252 177 I HA -0.190 3.983 4.170 0.005 0.000 0.245 177 I C 2.333 178.561 176.117 0.184 0.000 1.102 177 I CA 0.974 62.337 61.300 0.105 0.000 1.385 177 I CB -0.367 37.650 38.000 0.027 0.000 1.064 177 I HN 0.139 nan 8.210 nan 0.000 0.414 178 V N 0.490 120.481 119.914 0.127 0.000 2.287 178 V HA -0.290 3.833 4.120 0.005 0.000 0.248 178 V C 2.561 178.739 176.094 0.140 0.000 1.053 178 V CA 1.677 64.050 62.300 0.122 0.000 1.027 178 V CB -0.684 31.185 31.823 0.076 0.000 0.646 178 V HN 0.449 nan 8.190 nan 0.000 0.447 179 Q N -1.509 118.369 119.800 0.131 0.000 2.124 179 Q HA -0.252 4.091 4.340 0.005 0.000 0.202 179 Q C 1.862 177.950 176.000 0.146 0.000 0.977 179 Q CA 1.996 57.864 55.803 0.108 0.000 0.850 179 Q CB -0.599 28.191 28.738 0.086 0.000 0.901 179 Q HN 0.842 nan 8.270 nan 0.000 0.429 180 W N 0.983 122.311 121.300 0.047 0.000 2.318 180 W HA -0.242 4.422 4.660 0.007 0.000 0.313 180 W C 2.004 178.621 176.519 0.163 0.000 1.221 180 W CA 1.881 59.284 57.345 0.096 0.000 1.266 180 W CB -0.247 29.273 29.460 0.099 0.000 1.150 180 W HN -0.087 nan 8.180 nan 0.000 0.496 181 V N 1.281 121.413 119.914 0.362 0.000 2.295 181 V HA -0.321 3.802 4.120 0.005 0.000 0.246 181 V C 2.460 178.562 176.094 0.013 0.000 1.049 181 V CA 2.343 64.740 62.300 0.163 0.000 1.024 181 V CB -1.000 30.959 31.823 0.226 0.000 0.648 181 V HN 0.187 nan 8.190 nan 0.000 0.447 182 R N -0.026 120.489 120.500 0.024 0.000 2.083 182 R HA -0.241 4.102 4.340 0.005 0.000 0.237 182 R C 2.670 178.918 176.300 -0.087 0.000 1.137 182 R CA 2.103 58.192 56.100 -0.018 0.000 0.951 182 R CB -0.774 29.526 30.300 -0.001 0.000 0.851 182 R HN 0.702 nan 8.270 nan 0.000 0.434 183 Q N 0.957 120.663 119.800 -0.157 0.000 2.061 183 Q HA -0.208 4.135 4.340 0.005 0.000 0.204 183 Q C 1.889 177.668 176.000 -0.369 0.000 0.984 183 Q CA 1.875 57.512 55.803 -0.278 0.000 0.846 183 Q CB -1.093 27.416 28.738 -0.382 0.000 0.902 183 Q HN 0.571 nan 8.270 nan 0.000 0.421 184 H N -0.073 118.797 119.070 -0.334 0.000 2.423 184 H HA 0.089 4.648 4.556 0.006 0.000 0.297 184 H C 2.215 177.436 175.328 -0.179 0.000 1.075 184 H CA 1.381 57.235 56.048 -0.323 0.000 1.342 184 H CB 0.076 29.513 29.762 -0.542 0.000 1.395 184 H HN 0.434 nan 8.280 nan 0.000 0.530 185 L N 0.469 121.668 121.223 -0.040 0.000 2.093 185 L HA -0.199 4.144 4.340 0.005 0.000 0.208 185 L C 3.203 180.052 176.870 -0.035 0.000 1.085 185 L CA 1.366 56.193 54.840 -0.021 0.000 0.755 185 L CB -0.742 41.310 42.059 -0.010 0.000 0.904 185 L HN 0.324 nan 8.230 nan 0.000 0.435 186 Q N 0.547 120.309 119.800 -0.062 0.000 2.096 186 Q HA -0.079 4.264 4.340 0.005 0.000 0.204 186 Q C 1.718 177.682 176.000 -0.059 0.000 0.982 186 Q CA 1.533 57.300 55.803 -0.061 0.000 0.850 186 Q CB -1.302 27.389 28.738 -0.080 0.000 0.901 186 Q HN 0.678 nan 8.270 nan 0.000 0.422 187 S N 0.000 115.653 115.700 -0.078 0.000 2.498 187 S HA 0.000 4.473 4.470 0.005 0.000 0.327 187 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 187 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517