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 3guy_1_B DATA FIRST_RESID 1 DATA SEQUENCE LIVITGASSG LGAELAKLYD AEGKATYLTG RSESKLSTVT NCLSNNVGYR DATA SEQUENCE ARDLASHQEV EQLFEQLXSI PSTVVHSAGS GYFGLLQEQD PEQIQTLIEN DATA SEQUENCE NLSSAINVLR ELVKRYKDQP VNVVMIMSTA AQQPKAQEST YCAVKWAVKG DATA SEQUENCE LIESVRLELK GKPMKIIAVY PGGMXXXXXX XXXXXXXXXX FMSAEDAALM DATA SEQUENCE IHGALANIGN GYVSDITVNR E 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.822 176.870 -0.080 0.000 1.165 1 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 1 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 2 I N 5.957 126.469 120.570 -0.096 0.000 2.328 2 I HA 0.458 4.578 4.170 -0.085 0.000 0.287 2 I C -0.058 176.035 176.117 -0.039 0.000 1.012 2 I CA -0.758 60.444 61.300 -0.164 0.000 1.195 2 I CB 1.386 39.137 38.000 -0.414 0.000 1.350 2 I HN 0.263 nan 8.210 nan 0.000 0.464 3 V N 7.729 127.652 119.914 0.016 0.000 2.407 3 V HA 0.456 4.526 4.120 -0.085 0.000 0.278 3 V C 0.299 176.459 176.094 0.110 0.000 1.037 3 V CA -0.411 61.956 62.300 0.113 0.000 0.900 3 V CB 1.785 33.706 31.823 0.163 0.000 0.983 3 V HN 0.442 nan 8.190 nan 0.000 0.459 4 I N 4.483 125.125 120.570 0.120 0.000 2.439 4 I HA 0.378 4.498 4.170 -0.085 0.000 0.285 4 I C 0.453 176.635 176.117 0.109 0.000 1.021 4 I CA -0.362 61.004 61.300 0.111 0.000 1.091 4 I CB 2.199 40.258 38.000 0.098 0.000 1.242 4 I HN 0.706 nan 8.210 nan 0.000 0.439 5 T N 1.409 116.037 114.554 0.124 0.000 2.874 5 T HA 0.534 4.834 4.350 -0.085 0.000 0.281 5 T C 1.042 175.748 174.700 0.009 0.000 0.994 5 T CA 0.206 62.360 62.100 0.091 0.000 1.015 5 T CB 1.584 70.556 68.868 0.174 0.000 1.028 5 T HN 1.084 nan 8.240 nan 0.000 0.523 6 G N 0.358 109.154 108.800 -0.006 0.000 2.249 6 G HA2 -0.049 3.860 3.960 -0.085 0.000 0.273 6 G HA3 -0.049 3.860 3.960 -0.085 0.000 0.273 6 G C 0.646 175.545 174.900 -0.003 0.000 1.036 6 G CA 0.070 45.157 45.100 -0.022 0.000 0.824 6 G HN 1.541 nan 8.290 nan 0.000 0.504 7 A N -0.627 122.196 122.820 0.006 0.000 2.345 7 A HA 0.629 4.898 4.320 -0.085 0.000 0.225 7 A C 2.179 179.749 177.584 -0.023 0.000 1.243 7 A CA 1.534 53.572 52.037 0.001 0.000 0.875 7 A CB -0.028 18.977 19.000 0.008 0.000 0.929 7 A HN 0.691 nan 8.150 nan 0.000 0.502 8 S N 0.153 115.840 115.700 -0.020 0.000 2.428 8 S HA 0.028 4.447 4.470 -0.085 0.000 0.230 8 S C 1.045 175.626 174.600 -0.031 0.000 1.014 8 S CA 0.962 59.142 58.200 -0.034 0.000 0.957 8 S CB -0.165 63.023 63.200 -0.020 0.000 0.784 8 S HN 0.939 nan 8.310 nan 0.000 0.499 9 S N -1.928 113.762 115.700 -0.017 0.000 2.724 9 S HA 0.672 5.091 4.470 -0.085 0.000 0.278 9 S C 0.310 174.908 174.600 -0.003 0.000 1.190 9 S CA -0.378 57.814 58.200 -0.013 0.000 0.860 9 S CB 0.635 63.830 63.200 -0.009 0.000 1.206 9 S HN 0.896 nan 8.310 nan 0.000 0.507 10 G N 0.843 109.643 108.800 0.000 0.000 2.566 10 G HA2 -0.206 3.704 3.960 -0.085 0.000 0.280 10 G HA3 -0.206 3.704 3.960 -0.085 0.000 0.280 10 G C 0.591 175.497 174.900 0.010 0.000 1.225 10 G CA 0.586 45.691 45.100 0.009 0.000 0.966 10 G HN 1.645 nan 8.290 nan 0.000 0.560 11 L N 1.729 122.963 121.223 0.018 0.000 2.046 11 L HA 0.213 4.503 4.340 -0.085 0.000 0.208 11 L C 3.040 179.927 176.870 0.028 0.000 1.077 11 L CA 3.386 58.240 54.840 0.023 0.000 0.747 11 L CB -1.227 40.851 42.059 0.032 0.000 0.896 11 L HN 1.137 nan 8.230 nan 0.000 0.432 12 G N -1.129 107.687 108.800 0.028 0.000 2.418 12 G HA2 -0.244 3.665 3.960 -0.085 0.000 0.217 12 G HA3 -0.244 3.665 3.960 -0.085 0.000 0.217 12 G C 1.600 176.523 174.900 0.039 0.000 1.158 12 G CA 0.854 45.979 45.100 0.041 0.000 0.771 12 G HN 0.643 nan 8.290 nan 0.000 0.545 13 A N 0.742 123.570 122.820 0.013 0.000 1.877 13 A HA -0.023 4.247 4.320 -0.085 0.000 0.216 13 A C 2.255 179.838 177.584 -0.003 0.000 1.186 13 A CA 1.933 53.968 52.037 -0.002 0.000 0.620 13 A CB -0.324 18.665 19.000 -0.019 0.000 0.822 13 A HN 0.276 nan 8.150 nan 0.000 0.443 14 E N 0.085 120.282 120.200 -0.006 0.000 2.110 14 E HA -0.139 4.160 4.350 -0.085 0.000 0.193 14 E C 2.057 178.634 176.600 -0.039 0.000 0.988 14 E CA 0.924 57.309 56.400 -0.025 0.000 0.804 14 E CB -0.471 29.214 29.700 -0.024 0.000 0.745 14 E HN 0.677 nan 8.360 nan 0.000 0.458 15 L N 0.520 121.743 121.223 0.001 0.000 2.046 15 L HA -0.164 4.125 4.340 -0.085 0.000 0.208 15 L C 2.554 179.480 176.870 0.094 0.000 1.077 15 L CA 1.133 55.981 54.840 0.012 0.000 0.747 15 L CB -0.544 41.602 42.059 0.145 0.000 0.896 15 L HN 0.059 nan 8.230 nan 0.000 0.432 16 A N 0.209 123.108 122.820 0.131 0.000 1.908 16 A HA -0.258 4.011 4.320 -0.085 0.000 0.218 16 A C 2.328 179.962 177.584 0.084 0.000 1.181 16 A CA 1.943 54.072 52.037 0.155 0.000 0.627 16 A CB -0.404 18.640 19.000 0.073 0.000 0.818 16 A HN 0.329 nan 8.150 nan 0.000 0.445 17 K N -0.407 119.995 120.400 0.002 0.000 2.063 17 K HA -0.071 4.199 4.320 -0.085 0.000 0.208 17 K C 1.900 178.445 176.600 -0.092 0.000 1.048 17 K CA 1.465 57.728 56.287 -0.038 0.000 0.928 17 K CB -0.410 32.057 32.500 -0.054 0.000 0.713 17 K HN 0.494 nan 8.250 nan 0.000 0.442 18 L N -0.357 120.746 121.223 -0.200 0.000 1.994 18 L HA -0.223 4.066 4.340 -0.085 0.000 0.208 18 L C 2.365 179.003 176.870 -0.387 0.000 1.071 18 L CA 1.500 56.079 54.840 -0.435 0.000 0.745 18 L CB -0.684 40.892 42.059 -0.804 0.000 0.892 18 L HN 0.180 nan 8.230 nan 0.000 0.431 19 Y N 0.033 120.263 120.300 -0.117 0.000 2.224 19 Y HA -0.274 4.224 4.550 -0.086 0.000 0.289 19 Y C 2.398 178.307 175.900 0.015 0.000 1.146 19 Y CA 1.588 59.706 58.100 0.031 0.000 1.182 19 Y CB -0.626 37.889 38.460 0.093 0.000 0.983 19 Y HN 0.268 nan 8.280 nan 0.000 0.524 20 D N -0.225 120.264 120.400 0.148 0.000 2.104 20 D HA -0.206 4.384 4.640 -0.085 0.000 0.194 20 D C 2.269 178.596 176.300 0.045 0.000 0.994 20 D CA 1.477 55.527 54.000 0.083 0.000 0.830 20 D CB -0.280 40.549 40.800 0.049 0.000 0.959 20 D HN 0.220 nan 8.370 nan 0.000 0.452 21 A N 0.329 123.151 122.820 0.004 0.000 1.986 21 A HA -0.230 4.039 4.320 -0.085 0.000 0.220 21 A C 1.957 179.549 177.584 0.013 0.000 1.171 21 A CA 1.693 53.724 52.037 -0.010 0.000 0.640 21 A CB -0.685 18.286 19.000 -0.049 0.000 0.811 21 A HN 0.418 nan 8.150 nan 0.000 0.451 22 E N -1.624 118.600 120.200 0.040 0.000 2.511 22 E HA 0.215 4.515 4.350 -0.085 0.000 0.196 22 E C 1.112 177.759 176.600 0.078 0.000 1.066 22 E CA 0.267 56.713 56.400 0.076 0.000 0.871 22 E CB -0.208 29.581 29.700 0.148 0.000 0.863 22 E HN 0.796 nan 8.360 nan 0.000 0.520 23 G N 2.004 110.845 108.800 0.068 0.000 2.132 23 G HA2 -0.291 3.619 3.960 -0.085 0.000 0.234 23 G HA3 -0.291 3.619 3.960 -0.085 0.000 0.234 23 G C -0.056 174.885 174.900 0.068 0.000 0.989 23 G CA 0.012 45.148 45.100 0.059 0.000 0.676 23 G HN 0.146 nan 8.290 nan 0.000 0.522 24 K N 0.473 120.931 120.400 0.097 0.000 2.143 24 K HA 0.691 4.960 4.320 -0.085 0.000 0.272 24 K C 0.715 177.358 176.600 0.070 0.000 1.001 24 K CA 0.013 56.353 56.287 0.089 0.000 0.915 24 K CB 1.573 34.152 32.500 0.132 0.000 1.047 24 K HN 0.496 nan 8.250 nan 0.000 0.458 25 A N 2.019 124.866 122.820 0.045 0.000 2.477 25 A HA 0.228 4.497 4.320 -0.085 0.000 0.246 25 A C 0.149 177.759 177.584 0.043 0.000 1.078 25 A CA -0.062 52.002 52.037 0.046 0.000 0.770 25 A CB -0.109 18.914 19.000 0.039 0.000 1.011 25 A HN 0.738 nan 8.150 nan 0.000 0.494 26 T N -0.313 114.279 114.554 0.064 0.000 2.893 26 T HA 0.587 4.887 4.350 -0.085 0.000 0.291 26 T C -1.029 173.746 174.700 0.125 0.000 1.028 26 T CA -0.449 61.694 62.100 0.071 0.000 0.995 26 T CB 1.245 70.153 68.868 0.066 0.000 1.051 26 T HN 0.597 nan 8.240 nan 0.000 0.470 27 Y N 2.168 122.473 120.300 0.009 0.000 2.326 27 Y HA 0.631 5.130 4.550 -0.085 0.000 0.329 27 Y C -1.337 174.578 175.900 0.024 0.000 0.973 27 Y CA -1.224 56.886 58.100 0.017 0.000 1.162 27 Y CB 1.127 39.579 38.460 -0.014 0.000 1.147 27 Y HN 0.723 nan 8.280 nan 0.000 0.456 28 L N 5.633 126.737 121.223 -0.198 0.000 2.317 28 L HA 0.619 4.908 4.340 -0.085 0.000 0.281 28 L C -0.051 176.779 176.870 -0.067 0.000 1.024 28 L CA -0.687 54.114 54.840 -0.066 0.000 0.810 28 L CB 2.001 44.023 42.059 -0.061 0.000 1.240 28 L HN 0.588 nan 8.230 nan 0.000 0.427 29 T N 1.323 115.894 114.554 0.029 0.000 2.907 29 T HA 0.874 5.173 4.350 -0.085 0.000 0.292 29 T C -0.347 174.376 174.700 0.038 0.000 1.043 29 T CA -0.154 61.972 62.100 0.043 0.000 1.003 29 T CB 1.980 70.892 68.868 0.073 0.000 1.084 29 T HN 0.861 nan 8.240 nan 0.000 0.483 30 G N 1.768 110.591 108.800 0.038 0.000 2.561 30 G HA2 0.347 4.257 3.960 -0.085 0.000 0.310 30 G HA3 0.347 4.257 3.960 -0.085 0.000 0.310 30 G C 0.098 175.017 174.900 0.032 0.000 1.292 30 G CA -0.609 44.508 45.100 0.029 0.000 0.811 30 G HN 0.618 nan 8.290 nan 0.000 0.482 31 R N -0.737 119.778 120.500 0.024 0.000 2.119 31 R HA 0.137 4.426 4.340 -0.085 0.000 0.222 31 R C 0.957 177.270 176.300 0.021 0.000 1.088 31 R CA 1.154 57.268 56.100 0.024 0.000 0.984 31 R CB 0.105 30.417 30.300 0.020 0.000 0.884 31 R HN 0.346 nan 8.270 nan 0.000 0.447 32 S N 0.220 115.930 115.700 0.016 0.000 2.498 32 S HA 0.090 4.509 4.470 -0.085 0.000 0.317 32 S C 0.616 175.230 174.600 0.022 0.000 1.090 32 S CA -0.700 57.509 58.200 0.015 0.000 1.089 32 S CB 2.036 65.237 63.200 0.002 0.000 0.997 32 S HN 0.236 nan 8.310 nan 0.000 0.470 33 E N 3.553 123.782 120.200 0.047 0.000 2.106 33 E HA -0.110 4.189 4.350 -0.085 0.000 0.192 33 E C 1.763 178.396 176.600 0.054 0.000 0.984 33 E CA 1.350 57.809 56.400 0.099 0.000 0.806 33 E CB -0.180 29.593 29.700 0.121 0.000 0.750 33 E HN 0.710 nan 8.360 nan 0.000 0.458 34 S N 0.186 115.898 115.700 0.020 0.000 2.356 34 S HA -0.182 4.238 4.470 -0.085 0.000 0.223 34 S C 1.817 176.383 174.600 -0.056 0.000 1.032 34 S CA 1.603 59.797 58.200 -0.010 0.000 1.005 34 S CB -0.100 63.098 63.200 -0.003 0.000 0.867 34 S HN 0.215 nan 8.310 nan 0.000 0.449 35 K N 0.528 120.896 120.400 -0.052 0.000 2.097 35 K HA -0.013 4.256 4.320 -0.085 0.000 0.206 35 K C 2.103 178.622 176.600 -0.135 0.000 1.049 35 K CA 1.429 57.672 56.287 -0.073 0.000 0.933 35 K CB -0.369 32.103 32.500 -0.047 0.000 0.717 35 K HN 0.372 nan 8.250 nan 0.000 0.442 36 L N 0.489 121.613 121.223 -0.166 0.000 2.083 36 L HA -0.213 4.076 4.340 -0.085 0.000 0.209 36 L C 2.645 179.124 176.870 -0.652 0.000 1.083 36 L CA 0.972 55.614 54.840 -0.329 0.000 0.752 36 L CB -0.465 41.455 42.059 -0.233 0.000 0.899 36 L HN 0.207 nan 8.230 nan 0.000 0.433 37 S N -0.744 114.597 115.700 -0.598 0.000 2.356 37 S HA -0.205 4.215 4.470 -0.085 0.000 0.223 37 S C 2.009 176.428 174.600 -0.302 0.000 1.032 37 S CA 2.104 59.984 58.200 -0.533 0.000 1.005 37 S CB -0.208 62.881 63.200 -0.186 0.000 0.867 37 S HN 0.449 nan 8.310 nan 0.000 0.449 38 T N 1.661 116.097 114.554 -0.197 0.000 2.746 38 T HA -0.068 4.231 4.350 -0.085 0.000 0.267 38 T C 1.852 176.473 174.700 -0.132 0.000 1.039 38 T CA 1.542 63.566 62.100 -0.127 0.000 1.142 38 T CB -0.531 68.284 68.868 -0.088 0.000 0.866 38 T HN 0.273 nan 8.240 nan 0.000 0.444 39 V N 1.525 121.343 119.914 -0.160 0.000 2.295 39 V HA -0.179 3.891 4.120 -0.085 0.000 0.246 39 V C 2.798 178.806 176.094 -0.143 0.000 1.049 39 V CA 2.040 64.260 62.300 -0.133 0.000 1.024 39 V CB -1.148 30.598 31.823 -0.129 0.000 0.648 39 V HN 0.497 nan 8.190 nan 0.000 0.447 40 T N 0.185 114.602 114.554 -0.228 0.000 2.915 40 T HA -0.127 4.173 4.350 -0.085 0.000 0.269 40 T C 1.732 176.366 174.700 -0.110 0.000 1.071 40 T CA 1.151 63.137 62.100 -0.190 0.000 1.132 40 T CB -0.408 68.266 68.868 -0.323 0.000 0.878 40 T HN 0.416 nan 8.240 nan 0.000 0.479 41 N N 0.928 119.560 118.700 -0.112 0.000 2.348 41 N HA -0.066 4.623 4.740 -0.085 0.000 0.185 41 N C 1.558 177.042 175.510 -0.044 0.000 1.019 41 N CA 0.624 53.637 53.050 -0.061 0.000 0.880 41 N CB -0.566 37.887 38.487 -0.058 0.000 0.965 41 N HN 0.460 nan 8.380 nan 0.000 0.437 42 C N 0.279 119.549 119.300 -0.051 0.000 2.562 42 C HA 0.230 4.639 4.460 -0.085 0.000 0.266 42 C C 1.089 176.064 174.990 -0.026 0.000 1.382 42 C CA -0.490 58.506 59.018 -0.036 0.000 1.742 42 C CB -1.189 26.526 27.740 -0.040 0.000 1.812 42 C HN 0.217 nan 8.230 nan 0.000 0.559 43 L N 0.738 121.947 121.223 -0.023 0.000 2.334 43 L HA 0.381 4.670 4.340 -0.085 0.000 0.272 43 L C 1.077 177.948 176.870 0.003 0.000 1.020 43 L CA 0.078 54.914 54.840 -0.008 0.000 0.812 43 L CB 1.508 43.564 42.059 -0.005 0.000 1.264 43 L HN 0.085 nan 8.230 nan 0.000 0.439 44 S N -0.690 115.017 115.700 0.011 0.000 2.520 44 S HA 0.108 4.528 4.470 -0.085 0.000 0.219 44 S C 0.699 175.313 174.600 0.024 0.000 1.028 44 S CA -0.299 57.910 58.200 0.015 0.000 0.921 44 S CB 0.169 63.376 63.200 0.012 0.000 0.844 44 S HN 0.721 nan 8.310 nan 0.000 0.495 45 N N 2.302 121.020 118.700 0.030 0.000 2.187 45 N HA 0.139 4.828 4.740 -0.085 0.000 0.212 45 N C -0.388 175.150 175.510 0.046 0.000 1.152 45 N CA -0.123 52.950 53.050 0.038 0.000 0.872 45 N CB 0.063 38.575 38.487 0.043 0.000 1.025 45 N HN 0.536 nan 8.380 nan 0.000 0.514 46 N N 1.610 120.336 118.700 0.043 0.000 2.492 46 N HA -0.007 4.683 4.740 -0.085 0.000 0.260 46 N C 0.831 176.380 175.510 0.064 0.000 1.215 46 N CA 0.232 53.313 53.050 0.051 0.000 0.923 46 N CB 1.273 39.782 38.487 0.038 0.000 1.092 46 N HN -0.112 nan 8.380 nan 0.000 0.448 47 V N 0.210 120.177 119.914 0.089 0.000 3.214 47 V HA 0.591 4.660 4.120 -0.085 0.000 0.330 47 V C 0.597 176.781 176.094 0.150 0.000 1.403 47 V CA 0.247 62.616 62.300 0.114 0.000 1.143 47 V CB -0.402 31.495 31.823 0.124 0.000 1.098 47 V HN 0.848 nan 8.190 nan 0.000 0.463 48 G N 0.199 109.013 108.800 0.024 0.000 2.347 48 G HA2 0.396 4.305 3.960 -0.085 0.000 0.321 48 G HA3 0.396 4.305 3.960 -0.085 0.000 0.321 48 G C -1.390 173.160 174.900 -0.584 0.000 1.412 48 G CA -0.197 44.776 45.100 -0.211 0.000 0.990 48 G HN 1.443 nan 8.290 nan 0.000 0.637 49 Y N -1.882 118.002 120.300 -0.693 0.000 2.638 49 Y HA 0.920 5.419 4.550 -0.085 0.000 0.335 49 Y C -0.626 175.039 175.900 -0.392 0.000 1.155 49 Y CA -1.484 56.217 58.100 -0.665 0.000 1.046 49 Y CB 1.830 40.094 38.460 -0.326 0.000 1.303 49 Y HN 0.826 nan 8.280 nan 0.000 0.460 50 R N 1.749 122.177 120.500 -0.120 0.000 2.560 50 R HA 0.728 5.018 4.340 -0.085 0.000 0.267 50 R C -1.601 174.729 176.300 0.048 0.000 1.150 50 R CA -0.609 55.469 56.100 -0.036 0.000 0.997 50 R CB 1.843 32.165 30.300 0.037 0.000 1.250 50 R HN 1.198 nan 8.270 nan 0.000 0.433 51 A N 4.313 127.168 122.820 0.058 0.000 2.450 51 A HA 0.512 4.781 4.320 -0.085 0.000 0.255 51 A C -0.445 177.160 177.584 0.035 0.000 1.096 51 A CA -0.037 52.030 52.037 0.051 0.000 0.778 51 A CB 0.383 19.411 19.000 0.048 0.000 1.031 51 A HN 0.621 nan 8.150 nan 0.000 0.494 52 R N 1.776 122.298 120.500 0.037 0.000 2.626 52 R HA 0.254 4.544 4.340 -0.085 0.000 0.274 52 R C -1.824 174.499 176.300 0.038 0.000 1.031 52 R CA -0.816 55.304 56.100 0.033 0.000 0.898 52 R CB 1.789 32.111 30.300 0.038 0.000 1.222 52 R HN 0.812 nan 8.270 nan 0.000 0.455 53 D N 3.319 123.738 120.400 0.031 0.000 2.365 53 D HA 0.132 4.721 4.640 -0.085 0.000 0.237 53 D C 1.006 177.337 176.300 0.052 0.000 1.190 53 D CA -0.199 53.822 54.000 0.036 0.000 0.867 53 D CB 0.852 41.665 40.800 0.021 0.000 1.050 53 D HN 0.461 nan 8.370 nan 0.000 0.491 54 L N 2.864 124.133 121.223 0.078 0.000 2.551 54 L HA -0.022 4.267 4.340 -0.085 0.000 0.228 54 L C 2.149 179.079 176.870 0.100 0.000 1.153 54 L CA 0.411 55.317 54.840 0.109 0.000 0.851 54 L CB -0.186 41.973 42.059 0.167 0.000 0.959 54 L HN 0.383 nan 8.230 nan 0.000 0.451 55 A N -0.898 121.967 122.820 0.076 0.000 2.167 55 A HA -0.033 4.236 4.320 -0.085 0.000 0.214 55 A C 1.380 179.004 177.584 0.066 0.000 1.151 55 A CA 0.449 52.527 52.037 0.070 0.000 0.735 55 A CB -0.095 18.936 19.000 0.052 0.000 0.802 55 A HN 0.267 nan 8.150 nan 0.000 0.467 56 S N 0.203 115.930 115.700 0.045 0.000 2.420 56 S HA 0.290 4.710 4.470 -0.085 0.000 0.313 56 S C 1.289 175.890 174.600 0.000 0.000 1.079 56 S CA -0.252 57.945 58.200 -0.005 0.000 1.104 56 S CB 0.089 63.264 63.200 -0.042 0.000 0.969 56 S HN 0.617 nan 8.310 nan 0.000 0.471 57 H N 4.372 123.462 119.070 0.033 0.000 2.421 57 H HA -0.106 4.398 4.556 -0.086 0.000 0.298 57 H C 1.121 176.472 175.328 0.038 0.000 1.087 57 H CA 1.588 57.657 56.048 0.035 0.000 1.330 57 H CB -0.196 29.579 29.762 0.022 0.000 1.388 57 H HN 0.641 nan 8.280 nan 0.000 0.526 58 Q N 1.114 120.645 119.800 -0.447 0.000 2.084 58 Q HA -0.094 4.195 4.340 -0.085 0.000 0.202 58 Q C 2.316 178.277 176.000 -0.064 0.000 0.978 58 Q CA 1.752 57.428 55.803 -0.212 0.000 0.844 58 Q CB -0.003 28.580 28.738 -0.259 0.000 0.898 58 Q HN 0.663 nan 8.270 nan 0.000 0.426 59 E N -0.223 119.944 120.200 -0.055 0.000 2.150 59 E HA -0.131 4.168 4.350 -0.085 0.000 0.193 59 E C 1.960 178.579 176.600 0.031 0.000 0.985 59 E CA 1.200 57.595 56.400 -0.009 0.000 0.814 59 E CB 0.075 29.772 29.700 -0.005 0.000 0.752 59 E HN 0.162 nan 8.360 nan 0.000 0.466 60 V N 1.681 121.639 119.914 0.073 0.000 2.379 60 V HA -0.204 3.865 4.120 -0.085 0.000 0.245 60 V C 2.449 178.664 176.094 0.202 0.000 1.044 60 V CA 1.542 63.933 62.300 0.151 0.000 1.036 60 V CB -0.408 31.530 31.823 0.193 0.000 0.664 60 V HN 0.249 nan 8.190 nan 0.000 0.453 61 E N 0.266 120.557 120.200 0.151 0.000 2.070 61 E HA -0.273 4.026 4.350 -0.085 0.000 0.197 61 E C 2.233 178.898 176.600 0.108 0.000 1.004 61 E CA 1.656 58.138 56.400 0.137 0.000 0.805 61 E CB -0.130 29.631 29.700 0.101 0.000 0.744 61 E HN 0.523 nan 8.360 nan 0.000 0.451 62 Q N 0.301 120.134 119.800 0.055 0.000 2.167 62 Q HA -0.106 4.183 4.340 -0.085 0.000 0.202 62 Q C 2.326 178.320 176.000 -0.010 0.000 0.970 62 Q CA 0.573 56.389 55.803 0.021 0.000 0.855 62 Q CB -0.543 28.196 28.738 0.003 0.000 0.911 62 Q HN 0.291 nan 8.270 nan 0.000 0.438 63 L N -0.193 121.006 121.223 -0.039 0.000 2.012 63 L HA -0.153 4.136 4.340 -0.085 0.000 0.210 63 L C 1.838 178.516 176.870 -0.320 0.000 1.073 63 L CA 1.838 56.565 54.840 -0.189 0.000 0.748 63 L CB -0.682 41.206 42.059 -0.285 0.000 0.891 63 L HN 0.029 nan 8.230 nan 0.000 0.431 64 F N -0.427 119.526 119.950 0.005 0.000 2.416 64 F HA -0.002 4.474 4.527 -0.086 0.000 0.296 64 F C 2.462 178.258 175.800 -0.008 0.000 1.099 64 F CA 1.005 59.013 58.000 0.014 0.000 1.427 64 F CB -0.472 38.566 39.000 0.064 0.000 1.079 64 F HN 0.186 nan 8.300 nan 0.000 0.536 65 E N 0.331 120.596 120.200 0.108 0.000 2.051 65 E HA -0.178 4.121 4.350 -0.085 0.000 0.192 65 E C 1.948 178.553 176.600 0.008 0.000 0.991 65 E CA 1.366 57.797 56.400 0.051 0.000 0.799 65 E CB -0.182 29.537 29.700 0.031 0.000 0.748 65 E HN 0.188 nan 8.360 nan 0.000 0.449 66 Q N -0.162 119.618 119.800 -0.034 0.000 2.472 66 Q HA 0.047 4.336 4.340 -0.085 0.000 0.208 66 Q C 0.679 176.606 176.000 -0.122 0.000 0.958 66 Q CA -0.005 55.762 55.803 -0.060 0.000 0.932 66 Q CB -0.228 28.480 28.738 -0.051 0.000 1.007 66 Q HN 0.251 nan 8.270 nan 0.000 0.508 70 I N 3.218 123.752 120.570 -0.061 0.000 2.587 70 I HA 0.242 4.361 4.170 -0.085 0.000 0.284 70 I C -1.919 174.043 176.117 -0.258 0.000 1.134 70 I CA -1.333 59.841 61.300 -0.209 0.000 1.410 70 I CB 0.219 38.143 38.000 -0.127 0.000 1.392 70 I HN 0.471 nan 8.210 nan 0.000 0.545 71 P HA 0.080 nan 4.420 nan 0.000 0.272 71 P C 0.361 177.532 177.300 -0.215 0.000 1.223 71 P CA -0.325 62.632 63.100 -0.237 0.000 0.784 71 P CB 0.982 32.564 31.700 -0.197 0.000 0.923 72 S N 0.274 115.890 115.700 -0.141 0.000 2.441 72 S HA 0.082 4.502 4.470 -0.085 0.000 0.224 72 S C 0.624 175.159 174.600 -0.109 0.000 1.043 72 S CA 0.518 58.649 58.200 -0.116 0.000 0.948 72 S CB -0.454 62.695 63.200 -0.085 0.000 0.810 72 S HN 0.506 nan 8.310 nan 0.000 0.504 73 T N 1.784 116.270 114.554 -0.114 0.000 2.886 73 T HA 0.677 4.976 4.350 -0.085 0.000 0.292 73 T C -1.372 173.288 174.700 -0.066 0.000 1.012 73 T CA -0.541 61.502 62.100 -0.096 0.000 0.982 73 T CB 2.088 70.874 68.868 -0.137 0.000 1.018 73 T HN 0.075 nan 8.240 nan 0.000 0.451 74 V N 3.347 123.254 119.914 -0.011 0.000 2.444 74 V HA 0.468 4.538 4.120 -0.085 0.000 0.294 74 V C -0.375 175.771 176.094 0.087 0.000 1.022 74 V CA -0.785 61.553 62.300 0.064 0.000 0.850 74 V CB 1.781 33.672 31.823 0.114 0.000 0.992 74 V HN 0.736 nan 8.190 nan 0.000 0.426 75 V N 4.196 124.174 119.914 0.106 0.000 2.347 75 V HA 0.341 4.410 4.120 -0.085 0.000 0.280 75 V C -0.348 175.854 176.094 0.180 0.000 1.021 75 V CA -0.618 61.762 62.300 0.134 0.000 0.847 75 V CB 1.121 33.027 31.823 0.138 0.000 0.990 75 V HN 0.931 nan 8.190 nan 0.000 0.444 76 H N 3.701 122.819 119.070 0.080 0.000 2.685 76 H HA 0.422 4.926 4.556 -0.086 0.000 0.286 76 H C 0.810 176.178 175.328 0.066 0.000 1.102 76 H CA 0.148 56.245 56.048 0.081 0.000 1.254 76 H CB 1.271 31.079 29.762 0.077 0.000 1.397 76 H HN 0.659 nan 8.280 nan 0.000 0.473 77 S N 3.090 118.645 115.700 -0.241 0.000 2.730 77 S HA 0.422 4.842 4.470 -0.085 0.000 0.244 77 S C 0.632 175.088 174.600 -0.239 0.000 1.022 77 S CA -0.153 57.939 58.200 -0.179 0.000 1.014 77 S CB 0.114 63.292 63.200 -0.035 0.000 0.963 77 S HN 0.647 nan 8.310 nan 0.000 0.540 78 A N 0.711 123.251 122.820 -0.467 0.000 2.425 78 A HA 0.774 5.043 4.320 -0.085 0.000 0.249 78 A C 0.811 178.303 177.584 -0.155 0.000 1.084 78 A CA 0.280 52.166 52.037 -0.253 0.000 0.781 78 A CB -0.129 18.766 19.000 -0.175 0.000 1.019 78 A HN 1.388 nan 8.150 nan 0.000 0.490 79 G N -0.383 108.405 108.800 -0.020 0.000 2.313 79 G HA2 0.643 4.552 3.960 -0.085 0.000 0.296 79 G HA3 0.643 4.552 3.960 -0.085 0.000 0.296 79 G C -0.760 174.194 174.900 0.090 0.000 1.356 79 G CA 0.248 45.382 45.100 0.055 0.000 0.833 79 G HN 2.220 nan 8.290 nan 0.000 0.552 80 S N -1.667 114.122 115.700 0.148 0.000 2.567 80 S HA 0.841 5.260 4.470 -0.085 0.000 0.270 80 S C -0.126 174.592 174.600 0.197 0.000 1.152 80 S CA 0.147 58.429 58.200 0.137 0.000 0.835 80 S CB 1.385 64.630 63.200 0.076 0.000 1.115 80 S HN 2.219 nan 8.310 nan 0.000 0.459 81 G N -0.010 108.829 108.800 0.065 0.000 2.434 81 G HA2 0.695 4.604 3.960 -0.085 0.000 0.330 81 G HA3 0.695 4.604 3.960 -0.085 0.000 0.330 81 G C -1.850 172.851 174.900 -0.333 0.000 1.155 81 G CA -0.820 44.123 45.100 -0.262 0.000 0.917 81 G HN 1.177 nan 8.290 nan 0.000 0.493 82 Y N 0.238 119.863 120.300 -1.125 0.000 2.409 82 Y HA 0.571 5.102 4.550 -0.030 0.000 0.321 82 Y C -1.961 173.296 175.900 -1.072 0.000 1.209 82 Y CA -1.702 55.957 58.100 -0.734 0.000 1.086 82 Y CB 0.962 39.240 38.460 -0.303 0.000 1.320 82 Y HN 0.507 nan 8.280 nan 0.000 0.440 83 F N 2.857 122.455 119.950 -0.588 0.000 2.675 83 F HA 0.952 5.468 4.527 -0.018 0.000 0.324 83 F C 0.574 176.080 175.800 -0.490 0.000 1.106 83 F CA -0.665 57.088 58.000 -0.412 0.000 0.970 83 F CB 2.279 41.133 39.000 -0.242 0.000 1.385 83 F HN 0.751 nan 8.300 nan 0.000 0.489 84 G N 0.294 109.059 108.800 -0.059 0.000 2.375 84 G HA2 0.123 4.033 3.960 -0.085 0.000 0.663 84 G HA3 0.123 4.033 3.960 -0.085 0.000 0.663 84 G C -1.593 173.278 174.900 -0.049 0.000 1.391 84 G CA -1.399 43.649 45.100 -0.086 0.000 0.949 84 G HN 0.726 nan 8.290 nan 0.000 0.646 85 L N 0.977 122.184 121.223 -0.027 0.000 2.543 85 L HA 0.047 4.337 4.340 -0.085 0.000 0.285 85 L C 2.214 179.077 176.870 -0.011 0.000 1.236 85 L CA -0.469 54.364 54.840 -0.011 0.000 0.871 85 L CB 0.327 42.382 42.059 -0.007 0.000 1.121 85 L HN 0.686 nan 8.230 nan 0.000 0.501 86 L N 2.798 124.020 121.223 -0.001 0.000 2.042 86 L HA -0.235 4.054 4.340 -0.085 0.000 0.210 86 L C 2.576 179.456 176.870 0.016 0.000 1.076 86 L CA 1.717 56.562 54.840 0.008 0.000 0.749 86 L CB -0.692 41.371 42.059 0.007 0.000 0.893 86 L HN 0.871 nan 8.230 nan 0.000 0.432 87 Q N -0.746 119.061 119.800 0.011 0.000 2.364 87 Q HA -0.185 4.104 4.340 -0.085 0.000 0.207 87 Q C 1.168 177.180 176.000 0.021 0.000 0.970 87 Q CA 1.521 57.334 55.803 0.015 0.000 0.888 87 Q CB -0.498 28.246 28.738 0.010 0.000 0.951 87 Q HN 0.651 nan 8.270 nan 0.000 0.469 88 E N 0.769 120.979 120.200 0.016 0.000 2.452 88 E HA 0.091 4.390 4.350 -0.085 0.000 0.197 88 E C 0.048 176.675 176.600 0.046 0.000 1.022 88 E CA -0.078 56.334 56.400 0.021 0.000 0.890 88 E CB 0.356 30.057 29.700 0.003 0.000 0.918 88 E HN 0.528 nan 8.360 nan 0.000 0.496 89 Q N 1.576 121.410 119.800 0.057 0.000 2.352 89 Q HA 0.055 4.344 4.340 -0.085 0.000 0.260 89 Q C -0.267 175.850 176.000 0.195 0.000 0.976 89 Q CA -0.089 55.811 55.803 0.162 0.000 0.881 89 Q CB 0.754 29.595 28.738 0.171 0.000 1.235 89 Q HN -0.065 nan 8.270 nan 0.000 0.419 90 D N 2.870 123.437 120.400 0.278 0.000 2.312 90 D HA 0.106 4.695 4.640 -0.085 0.000 0.252 90 D C -1.933 174.394 176.300 0.045 0.000 1.150 90 D CA -2.210 51.859 54.000 0.115 0.000 0.870 90 D CB 1.378 42.218 40.800 0.067 0.000 1.153 90 D HN 0.171 nan 8.370 nan 0.000 0.457 91 P HA -0.076 nan 4.420 nan 0.000 0.220 91 P C 0.691 177.971 177.300 -0.033 0.000 1.148 91 P CA 0.961 64.065 63.100 0.007 0.000 0.803 91 P CB 0.313 32.019 31.700 0.010 0.000 0.782 92 E N -0.497 119.671 120.200 -0.053 0.000 2.107 92 E HA -0.161 4.138 4.350 -0.085 0.000 0.191 92 E C 2.085 178.597 176.600 -0.147 0.000 0.982 92 E CA 0.747 57.101 56.400 -0.077 0.000 0.809 92 E CB -0.294 29.369 29.700 -0.061 0.000 0.756 92 E HN 0.378 nan 8.360 nan 0.000 0.459 93 Q N 0.352 119.998 119.800 -0.257 0.000 2.123 93 Q HA -0.099 4.190 4.340 -0.085 0.000 0.199 93 Q C 2.351 178.088 176.000 -0.438 0.000 0.966 93 Q CA 0.817 56.304 55.803 -0.526 0.000 0.845 93 Q CB -0.035 28.005 28.738 -1.164 0.000 0.907 93 Q HN 0.397 nan 8.270 nan 0.000 0.439 94 I N 0.903 121.341 120.570 -0.221 0.000 2.208 94 I HA -0.322 3.797 4.170 -0.085 0.000 0.245 94 I C 2.617 178.708 176.117 -0.044 0.000 1.097 94 I CA 1.317 62.592 61.300 -0.042 0.000 1.363 94 I CB -0.260 37.764 38.000 0.040 0.000 1.051 94 I HN 0.181 nan 8.210 nan 0.000 0.413 95 Q N 0.928 120.695 119.800 -0.055 0.000 2.084 95 Q HA -0.170 4.119 4.340 -0.085 0.000 0.202 95 Q C 2.107 178.084 176.000 -0.038 0.000 0.978 95 Q CA 2.455 58.238 55.803 -0.033 0.000 0.844 95 Q CB -0.531 28.190 28.738 -0.029 0.000 0.898 95 Q HN 0.399 nan 8.270 nan 0.000 0.426 96 T N 1.023 115.534 114.554 -0.073 0.000 2.759 96 T HA -0.154 4.145 4.350 -0.085 0.000 0.269 96 T C 1.609 176.287 174.700 -0.038 0.000 1.042 96 T CA 1.237 63.299 62.100 -0.063 0.000 1.140 96 T CB -0.385 68.420 68.868 -0.104 0.000 0.864 96 T HN 0.239 nan 8.240 nan 0.000 0.455 97 L N 0.825 122.020 121.223 -0.047 0.000 2.012 97 L HA -0.003 4.287 4.340 -0.085 0.000 0.210 97 L C 2.172 179.062 176.870 0.034 0.000 1.073 97 L CA 1.552 56.399 54.840 0.012 0.000 0.748 97 L CB -0.505 41.580 42.059 0.043 0.000 0.891 97 L HN 0.279 nan 8.230 nan 0.000 0.431 98 I N -0.788 119.796 120.570 0.022 0.000 2.179 98 I HA -0.302 3.818 4.170 -0.085 0.000 0.242 98 I C 2.361 178.499 176.117 0.035 0.000 1.088 98 I CA 1.471 62.788 61.300 0.030 0.000 1.357 98 I CB -0.399 37.615 38.000 0.022 0.000 1.051 98 I HN 0.328 nan 8.210 nan 0.000 0.409 99 E N 0.811 121.027 120.200 0.027 0.000 2.051 99 E HA -0.209 4.090 4.350 -0.085 0.000 0.192 99 E C 1.866 178.498 176.600 0.053 0.000 0.991 99 E CA 1.326 57.748 56.400 0.036 0.000 0.799 99 E CB -0.120 29.595 29.700 0.024 0.000 0.748 99 E HN 0.442 nan 8.360 nan 0.000 0.449 100 N N 0.328 119.058 118.700 0.049 0.000 2.331 100 N HA -0.049 4.640 4.740 -0.085 0.000 0.180 100 N C 1.197 176.761 175.510 0.090 0.000 1.019 100 N CA 0.756 53.845 53.050 0.064 0.000 0.881 100 N CB -0.024 38.494 38.487 0.051 0.000 0.972 100 N HN 0.203 nan 8.380 nan 0.000 0.435 101 N N -0.215 118.536 118.700 0.086 0.000 2.511 101 N HA 0.021 4.710 4.740 -0.085 0.000 0.190 101 N C 1.536 177.109 175.510 0.104 0.000 1.037 101 N CA 0.187 53.295 53.050 0.096 0.000 0.895 101 N CB -0.007 38.517 38.487 0.062 0.000 1.149 101 N HN 0.077 nan 8.380 nan 0.000 0.437 102 L N 1.508 122.775 121.223 0.074 0.000 2.130 102 L HA 0.198 4.487 4.340 -0.085 0.000 0.200 102 L C 2.084 178.991 176.870 0.061 0.000 1.075 102 L CA 1.542 56.420 54.840 0.064 0.000 0.768 102 L CB -0.905 41.183 42.059 0.049 0.000 0.933 102 L HN -0.064 nan 8.230 nan 0.000 0.451 103 S N 0.015 115.751 115.700 0.060 0.000 2.370 103 S HA -0.218 4.201 4.470 -0.085 0.000 0.226 103 S C 2.083 176.727 174.600 0.074 0.000 1.033 103 S CA 1.563 59.799 58.200 0.060 0.000 1.011 103 S CB -0.764 62.472 63.200 0.060 0.000 0.852 103 S HN 0.767 nan 8.310 nan 0.000 0.457 104 S N 2.704 118.468 115.700 0.106 0.000 2.356 104 S HA -0.067 4.352 4.470 -0.085 0.000 0.223 104 S C 2.093 176.733 174.600 0.068 0.000 1.032 104 S CA 1.013 59.304 58.200 0.152 0.000 1.005 104 S CB -0.791 62.557 63.200 0.246 0.000 0.867 104 S HN 0.537 nan 8.310 nan 0.000 0.449 105 A N 1.889 124.744 122.820 0.058 0.000 1.902 105 A HA 0.098 4.367 4.320 -0.085 0.000 0.217 105 A C 2.276 179.781 177.584 -0.131 0.000 1.181 105 A CA 1.462 53.410 52.037 -0.150 0.000 0.623 105 A CB -0.860 18.146 19.000 0.011 0.000 0.818 105 A HN 0.580 nan 8.150 nan 0.000 0.443 106 I N 0.045 120.593 120.570 -0.036 0.000 2.142 106 I HA -0.271 3.848 4.170 -0.085 0.000 0.240 106 I C 2.228 178.328 176.117 -0.028 0.000 1.078 106 I CA 1.285 62.569 61.300 -0.028 0.000 1.343 106 I CB -0.476 37.523 38.000 -0.002 0.000 1.046 106 I HN 0.305 nan 8.210 nan 0.000 0.405 107 N N 0.602 119.305 118.700 0.006 0.000 2.069 107 N HA -0.147 4.542 4.740 -0.085 0.000 0.191 107 N C 1.931 177.457 175.510 0.027 0.000 1.031 107 N CA 1.294 54.368 53.050 0.040 0.000 0.852 107 N CB -0.653 37.892 38.487 0.097 0.000 1.018 107 N HN 0.159 nan 8.380 nan 0.000 0.423 108 V N 1.379 121.290 119.914 -0.004 0.000 2.261 108 V HA -0.179 3.890 4.120 -0.085 0.000 0.246 108 V C 2.367 178.406 176.094 -0.092 0.000 1.047 108 V CA 1.203 63.504 62.300 0.002 0.000 1.015 108 V CB -0.544 31.229 31.823 -0.085 0.000 0.642 108 V HN 0.194 nan 8.190 nan 0.000 0.446 109 L N 0.265 121.409 121.223 -0.131 0.000 2.093 109 L HA -0.089 4.200 4.340 -0.085 0.000 0.208 109 L C 2.548 179.355 176.870 -0.105 0.000 1.085 109 L CA 1.988 56.758 54.840 -0.116 0.000 0.755 109 L CB -0.779 41.220 42.059 -0.100 0.000 0.904 109 L HN 0.241 nan 8.230 nan 0.000 0.435 110 R N -0.672 119.777 120.500 -0.085 0.000 2.081 110 R HA -0.218 4.071 4.340 -0.085 0.000 0.235 110 R C 2.203 178.434 176.300 -0.115 0.000 1.131 110 R CA 1.616 57.666 56.100 -0.082 0.000 0.960 110 R CB -0.190 30.075 30.300 -0.059 0.000 0.856 110 R HN 0.375 nan 8.270 nan 0.000 0.436 111 E N 0.628 120.754 120.200 -0.123 0.000 2.106 111 E HA -0.128 4.171 4.350 -0.085 0.000 0.192 111 E C 1.954 178.339 176.600 -0.357 0.000 0.984 111 E CA 1.208 57.497 56.400 -0.186 0.000 0.806 111 E CB -0.159 29.494 29.700 -0.079 0.000 0.750 111 E HN 0.408 nan 8.360 nan 0.000 0.458 112 L N -0.772 120.239 121.223 -0.353 0.000 2.056 112 L HA -0.137 4.152 4.340 -0.085 0.000 0.207 112 L C 2.344 179.105 176.870 -0.181 0.000 1.078 112 L CA 0.718 55.383 54.840 -0.292 0.000 0.749 112 L CB -0.329 41.617 42.059 -0.188 0.000 0.901 112 L HN 0.085 nan 8.230 nan 0.000 0.433 113 V N -0.282 119.542 119.914 -0.150 0.000 2.379 113 V HA -0.256 3.813 4.120 -0.085 0.000 0.245 113 V C 2.517 178.526 176.094 -0.142 0.000 1.044 113 V CA 1.553 63.787 62.300 -0.109 0.000 1.036 113 V CB -0.395 31.379 31.823 -0.081 0.000 0.664 113 V HN 0.373 nan 8.190 nan 0.000 0.453 114 K N -0.301 119.994 120.400 -0.174 0.000 2.044 114 K HA -0.208 4.061 4.320 -0.085 0.000 0.210 114 K C 2.391 178.840 176.600 -0.253 0.000 1.049 114 K CA 1.804 57.982 56.287 -0.182 0.000 0.927 114 K CB -0.153 32.245 32.500 -0.170 0.000 0.713 114 K HN 0.390 nan 8.250 nan 0.000 0.443 115 R N -1.317 118.918 120.500 -0.442 0.000 2.112 115 R HA -0.020 4.270 4.340 -0.085 0.000 0.216 115 R C 0.830 176.758 176.300 -0.619 0.000 1.080 115 R CA 0.956 56.626 56.100 -0.718 0.000 0.996 115 R CB 0.288 29.777 30.300 -1.352 0.000 0.902 115 R HN 0.232 nan 8.270 nan 0.000 0.449 116 Y N 0.166 120.395 120.300 -0.119 0.000 2.717 116 Y HA 0.182 4.681 4.550 -0.085 0.000 0.250 116 Y C 1.270 177.117 175.900 -0.088 0.000 1.149 116 Y CA -0.851 57.189 58.100 -0.100 0.000 1.211 116 Y CB 0.120 38.509 38.460 -0.119 0.000 1.289 116 Y HN -0.065 nan 8.280 nan 0.000 0.552 117 K N -0.120 120.286 120.400 0.011 0.000 2.152 117 K HA -0.153 4.116 4.320 -0.085 0.000 0.206 117 K C 0.098 176.695 176.600 -0.005 0.000 1.048 117 K CA 2.086 58.368 56.287 -0.007 0.000 0.933 117 K CB -0.084 32.395 32.500 -0.035 0.000 0.721 117 K HN 0.124 nan 8.250 nan 0.000 0.447 118 D N 0.948 121.349 120.400 0.001 0.000 2.328 118 D HA 0.032 4.622 4.640 -0.085 0.000 0.226 118 D C 0.009 176.312 176.300 0.006 0.000 1.066 118 D CA 0.458 54.456 54.000 -0.003 0.000 0.861 118 D CB 0.340 41.136 40.800 -0.007 0.000 0.912 118 D HN 0.279 nan 8.370 nan 0.000 0.521 119 Q N 0.552 120.365 119.800 0.022 0.000 2.301 119 Q HA 0.272 4.561 4.340 -0.085 0.000 0.267 119 Q C -2.272 173.713 176.000 -0.025 0.000 1.035 119 Q CA -2.073 53.735 55.803 0.008 0.000 0.856 119 Q CB 1.885 30.645 28.738 0.037 0.000 1.337 119 Q HN -0.059 nan 8.270 nan 0.000 0.450 120 P HA 0.023 nan 4.420 nan 0.000 0.246 120 P C -0.308 176.942 177.300 -0.082 0.000 1.675 120 P CA 0.188 63.248 63.100 -0.066 0.000 0.908 120 P CB -0.348 31.316 31.700 -0.060 0.000 1.890 121 V N 1.644 121.508 119.914 -0.082 0.000 2.465 121 V HA 0.202 4.272 4.120 -0.085 0.000 0.279 121 V C 0.700 176.745 176.094 -0.082 0.000 1.045 121 V CA -0.533 61.709 62.300 -0.097 0.000 0.938 121 V CB 0.983 32.739 31.823 -0.113 0.000 0.986 121 V HN 0.199 nan 8.190 nan 0.000 0.467 122 N N 3.355 122.012 118.700 -0.072 0.000 2.426 122 N HA 0.356 5.045 4.740 -0.085 0.000 0.257 122 N C -0.752 174.747 175.510 -0.018 0.000 1.002 122 N CA -0.203 52.820 53.050 -0.046 0.000 0.942 122 N CB 1.933 40.405 38.487 -0.025 0.000 1.112 122 N HN 0.422 nan 8.380 nan 0.000 0.499 123 V N 2.975 122.887 119.914 -0.003 0.000 2.328 123 V HA 0.242 4.312 4.120 -0.085 0.000 0.278 123 V C 0.219 176.337 176.094 0.040 0.000 1.021 123 V CA -0.772 61.538 62.300 0.017 0.000 0.838 123 V CB 1.424 33.248 31.823 0.002 0.000 0.999 123 V HN 0.266 nan 8.190 nan 0.000 0.447 124 V N 6.488 126.438 119.914 0.060 0.000 2.333 124 V HA 0.408 4.477 4.120 -0.085 0.000 0.274 124 V C 0.170 176.309 176.094 0.076 0.000 1.028 124 V CA -0.335 62.003 62.300 0.064 0.000 0.851 124 V CB 1.267 33.139 31.823 0.082 0.000 1.000 124 V HN 0.711 nan 8.190 nan 0.000 0.456 125 M N 6.320 125.942 119.600 0.036 0.000 2.055 125 M HA 0.509 4.938 4.480 -0.085 0.000 0.347 125 M C -0.511 175.774 176.300 -0.025 0.000 1.123 125 M CA -0.157 55.173 55.300 0.050 0.000 1.035 125 M CB 1.219 33.827 32.600 0.013 0.000 1.484 125 M HN 0.398 nan 8.290 nan 0.000 0.428 126 I N 4.249 124.832 120.570 0.022 0.000 2.342 126 I HA 0.304 4.424 4.170 -0.085 0.000 0.291 126 I C 0.444 176.543 176.117 -0.030 0.000 1.010 126 I CA -0.042 61.235 61.300 -0.038 0.000 1.308 126 I CB 1.193 39.191 38.000 -0.004 0.000 1.400 126 I HN 0.748 nan 8.210 nan 0.000 0.488 127 M N 3.292 122.838 119.600 -0.091 0.000 2.338 127 M HA 0.394 4.823 4.480 -0.085 0.000 0.212 127 M C 0.053 176.395 176.300 0.071 0.000 1.596 127 M CA -0.212 55.075 55.300 -0.022 0.000 1.870 127 M CB 0.966 33.533 32.600 -0.055 0.000 1.124 127 M HN 0.572 nan 8.290 nan 0.000 0.901 128 S N -0.995 114.806 115.700 0.169 0.000 2.586 128 S HA 0.173 4.592 4.470 -0.085 0.000 0.277 128 S C 0.250 175.032 174.600 0.303 0.000 1.131 128 S CA -0.062 58.280 58.200 0.237 0.000 0.848 128 S CB 0.800 64.154 63.200 0.257 0.000 1.091 128 S HN 0.678 nan 8.310 nan 0.000 0.453 129 T N 1.139 115.840 114.554 0.246 0.000 2.946 129 T HA -0.008 4.292 4.350 -0.085 0.000 0.271 129 T C 1.956 176.745 174.700 0.149 0.000 1.104 129 T CA 1.475 63.666 62.100 0.152 0.000 1.114 129 T CB -0.715 68.220 68.868 0.111 0.000 0.867 129 T HN 1.089 nan 8.240 nan 0.000 0.513 130 A N 1.588 124.552 122.820 0.240 0.000 2.076 130 A HA 0.288 4.557 4.320 -0.085 0.000 0.220 130 A C 2.714 180.469 177.584 0.285 0.000 1.160 130 A CA 1.526 53.740 52.037 0.294 0.000 0.653 130 A CB -1.171 18.065 19.000 0.394 0.000 0.801 130 A HN 0.760 nan 8.150 nan 0.000 0.455 131 A N -1.223 121.677 122.820 0.133 0.000 2.119 131 A HA -0.088 4.181 4.320 -0.085 0.000 0.217 131 A C 2.002 179.237 177.584 -0.581 0.000 1.153 131 A CA 1.287 53.277 52.037 -0.078 0.000 0.692 131 A CB -0.211 18.861 19.000 0.120 0.000 0.799 131 A HN 0.601 nan 8.150 nan 0.000 0.458 132 Q N -0.834 118.752 119.800 -0.356 0.000 2.378 132 Q HA 0.075 4.364 4.340 -0.085 0.000 0.216 132 Q C -0.071 175.774 176.000 -0.259 0.000 0.892 132 Q CA 0.426 55.956 55.803 -0.455 0.000 0.931 132 Q CB 0.399 28.904 28.738 -0.388 0.000 1.086 132 Q HN 0.977 nan 8.270 nan 0.000 0.528 133 Q N 0.055 119.901 119.800 0.077 0.000 2.522 133 Q HA 0.528 4.818 4.340 -0.085 0.000 0.285 133 Q C -3.001 173.316 176.000 0.529 0.000 0.982 133 Q CA -2.119 53.863 55.803 0.298 0.000 0.805 133 Q CB 2.060 30.882 28.738 0.140 0.000 1.457 133 Q HN -0.236 nan 8.270 nan 0.000 0.394 134 P HA 0.307 nan 4.420 nan 0.000 0.279 134 P C -1.326 176.066 177.300 0.153 0.000 1.252 134 P CA -0.401 62.819 63.100 0.200 0.000 0.811 134 P CB 1.010 32.752 31.700 0.070 0.000 1.035 135 K N 0.601 121.073 120.400 0.120 0.000 2.535 135 K HA 0.597 4.866 4.320 -0.085 0.000 0.251 135 K C -0.682 175.964 176.600 0.078 0.000 0.942 135 K CA -0.829 55.522 56.287 0.106 0.000 0.798 135 K CB 2.614 35.203 32.500 0.149 0.000 1.267 135 K HN 0.488 nan 8.250 nan 0.000 0.434 136 A N 2.304 125.153 122.820 0.048 0.000 2.498 136 A HA 0.050 4.319 4.320 -0.085 0.000 0.239 136 A C 0.530 178.139 177.584 0.042 0.000 1.068 136 A CA 0.517 52.574 52.037 0.032 0.000 0.766 136 A CB -0.031 18.978 19.000 0.015 0.000 1.003 136 A HN 0.952 nan 8.150 nan 0.000 0.497 137 Q N -0.496 119.329 119.800 0.042 0.000 2.362 137 Q HA -0.215 4.074 4.340 -0.085 0.000 0.220 137 Q C -0.216 175.873 176.000 0.149 0.000 0.713 137 Q CA 1.881 57.717 55.803 0.056 0.000 1.345 137 Q CB -1.498 27.253 28.738 0.023 0.000 1.570 137 Q HN 0.976 nan 8.270 nan 0.000 0.701 138 E N -0.351 119.957 120.200 0.180 0.000 2.968 138 E HA 0.110 4.410 4.350 -0.085 0.000 0.202 138 E C 1.051 177.775 176.600 0.206 0.000 0.979 138 E CA 0.641 57.231 56.400 0.317 0.000 1.192 138 E CB 0.619 30.580 29.700 0.435 0.000 1.059 138 E HN 0.379 nan 8.360 nan 0.000 0.470 139 S N 0.647 116.406 115.700 0.098 0.000 2.370 139 S HA -0.245 4.175 4.470 -0.085 0.000 0.226 139 S C 2.230 176.846 174.600 0.027 0.000 1.033 139 S CA 2.048 60.266 58.200 0.030 0.000 1.011 139 S CB -0.834 62.364 63.200 -0.003 0.000 0.852 139 S HN 0.363 nan 8.310 nan 0.000 0.457 140 T N -2.260 112.332 114.554 0.064 0.000 2.985 140 T HA 0.015 4.314 4.350 -0.085 0.000 0.266 140 T C 1.658 176.425 174.700 0.111 0.000 1.076 140 T CA 0.839 62.981 62.100 0.070 0.000 1.135 140 T CB -0.766 68.157 68.868 0.093 0.000 0.890 140 T HN 0.438 nan 8.240 nan 0.000 0.480 141 Y N 1.372 121.678 120.300 0.009 0.000 2.163 141 Y HA -0.041 4.439 4.550 -0.117 0.000 0.288 141 Y C 2.693 178.672 175.900 0.132 0.000 1.136 141 Y CA 0.435 58.561 58.100 0.043 0.000 1.147 141 Y CB -0.883 37.592 38.460 0.025 0.000 0.987 141 Y HN 0.298 nan 8.280 nan 0.000 0.509 142 C N 0.333 119.740 119.300 0.179 0.000 2.398 142 C HA -0.262 4.147 4.460 -0.085 0.000 0.276 142 C C 3.051 178.055 174.990 0.023 0.000 1.222 142 C CA 1.391 60.486 59.018 0.128 0.000 1.746 142 C CB -1.804 25.954 27.740 0.030 0.000 2.039 142 C HN 0.738 nan 8.230 nan 0.000 0.470 143 A N 0.881 123.663 122.820 -0.063 0.000 1.892 143 A HA -0.175 4.094 4.320 -0.085 0.000 0.218 143 A C 2.327 179.937 177.584 0.044 0.000 1.188 143 A CA 2.948 54.951 52.037 -0.056 0.000 0.631 143 A CB -1.002 17.970 19.000 -0.047 0.000 0.822 143 A HN 0.763 nan 8.150 nan 0.000 0.447 144 V N -3.065 116.862 119.914 0.021 0.000 2.548 144 V HA -0.119 3.950 4.120 -0.085 0.000 0.249 144 V C 1.998 178.106 176.094 0.023 0.000 1.055 144 V CA 2.060 64.370 62.300 0.018 0.000 1.065 144 V CB -0.677 31.146 31.823 0.001 0.000 0.681 144 V HN 0.320 nan 8.190 nan 0.000 0.462 145 K N -0.468 119.925 120.400 -0.013 0.000 2.076 145 K HA -0.055 4.214 4.320 -0.085 0.000 0.204 145 K C 1.789 178.496 176.600 0.177 0.000 1.051 145 K CA 1.547 57.848 56.287 0.024 0.000 0.949 145 K CB -0.718 31.724 32.500 -0.097 0.000 0.726 145 K HN 0.663 nan 8.250 nan 0.000 0.443 146 W N 1.686 122.977 121.300 -0.015 0.000 2.338 146 W HA -0.155 4.460 4.660 -0.075 0.000 0.304 146 W C 2.480 179.011 176.519 0.019 0.000 1.212 146 W CA 1.729 59.083 57.345 0.016 0.000 1.264 146 W CB -0.978 28.488 29.460 0.010 0.000 1.142 146 W HN 0.146 nan 8.180 nan 0.000 0.512 147 A N -0.134 122.839 122.820 0.254 0.000 1.883 147 A HA -0.211 4.058 4.320 -0.085 0.000 0.217 147 A C 2.091 179.735 177.584 0.100 0.000 1.186 147 A CA 2.623 54.748 52.037 0.145 0.000 0.624 147 A CB -1.219 17.839 19.000 0.098 0.000 0.822 147 A HN 0.089 nan 8.150 nan 0.000 0.444 148 V N 0.237 120.203 119.914 0.088 0.000 2.407 148 V HA -0.270 3.799 4.120 -0.085 0.000 0.248 148 V C 2.533 178.662 176.094 0.058 0.000 1.055 148 V CA 2.399 64.737 62.300 0.063 0.000 1.049 148 V CB -0.671 31.189 31.823 0.061 0.000 0.662 148 V HN 0.686 nan 8.190 nan 0.000 0.455 149 K N 0.282 120.725 120.400 0.072 0.000 2.057 149 K HA -0.108 4.161 4.320 -0.085 0.000 0.206 149 K C 2.225 178.851 176.600 0.044 0.000 1.050 149 K CA 1.446 57.772 56.287 0.065 0.000 0.935 149 K CB -0.579 31.948 32.500 0.045 0.000 0.715 149 K HN 0.470 nan 8.250 nan 0.000 0.439 150 G N 1.959 110.792 108.800 0.055 0.000 2.469 150 G HA2 -0.289 3.621 3.960 -0.085 0.000 0.219 150 G HA3 -0.289 3.621 3.960 -0.085 0.000 0.219 150 G C 1.422 176.346 174.900 0.040 0.000 1.150 150 G CA 1.034 46.166 45.100 0.053 0.000 0.763 150 G HN 0.323 nan 8.290 nan 0.000 0.561 151 L N 1.258 122.505 121.223 0.039 0.000 1.989 151 L HA -0.097 4.192 4.340 -0.085 0.000 0.211 151 L C 2.689 179.568 176.870 0.015 0.000 1.071 151 L CA 2.381 57.235 54.840 0.022 0.000 0.749 151 L CB -0.541 41.529 42.059 0.017 0.000 0.890 151 L HN 0.422 nan 8.230 nan 0.000 0.431 152 I N -2.584 117.997 120.570 0.018 0.000 2.315 152 I HA -0.105 4.014 4.170 -0.085 0.000 0.248 152 I C 2.023 178.153 176.117 0.022 0.000 1.117 152 I CA 1.404 62.713 61.300 0.015 0.000 1.404 152 I CB -0.945 37.062 38.000 0.012 0.000 1.071 152 I HN 0.194 nan 8.210 nan 0.000 0.419 153 E N 1.291 121.508 120.200 0.027 0.000 2.204 153 E HA -0.090 4.209 4.350 -0.085 0.000 0.194 153 E C 2.277 178.888 176.600 0.019 0.000 0.989 153 E CA 1.281 57.697 56.400 0.026 0.000 0.824 153 E CB -0.225 29.488 29.700 0.021 0.000 0.756 153 E HN 0.615 nan 8.360 nan 0.000 0.477 154 S N 0.580 116.290 115.700 0.016 0.000 2.345 154 S HA -0.079 4.340 4.470 -0.085 0.000 0.219 154 S C 2.283 176.887 174.600 0.007 0.000 1.031 154 S CA 0.862 59.069 58.200 0.012 0.000 0.984 154 S CB -0.151 63.056 63.200 0.012 0.000 0.874 154 S HN 0.048 nan 8.310 nan 0.000 0.451 155 V N 2.187 122.103 119.914 0.003 0.000 2.407 155 V HA -0.169 3.901 4.120 -0.085 0.000 0.248 155 V C 2.393 178.488 176.094 0.002 0.000 1.055 155 V CA 1.579 63.877 62.300 -0.003 0.000 1.049 155 V CB -0.702 31.114 31.823 -0.011 0.000 0.662 155 V HN 0.342 nan 8.190 nan 0.000 0.455 156 R N -0.260 120.248 120.500 0.013 0.000 2.103 156 R HA -0.159 4.131 4.340 -0.085 0.000 0.242 156 R C 2.263 178.574 176.300 0.018 0.000 1.142 156 R CA 1.563 57.677 56.100 0.023 0.000 0.960 156 R CB -0.473 29.850 30.300 0.038 0.000 0.858 156 R HN 0.442 nan 8.270 nan 0.000 0.439 157 L N 0.442 121.674 121.223 0.014 0.000 2.083 157 L HA -0.188 4.101 4.340 -0.085 0.000 0.209 157 L C 2.074 178.947 176.870 0.004 0.000 1.083 157 L CA 1.439 56.285 54.840 0.010 0.000 0.752 157 L CB -0.443 41.622 42.059 0.009 0.000 0.899 157 L HN 0.257 nan 8.230 nan 0.000 0.433 158 E N 0.139 120.339 120.200 -0.000 0.000 2.204 158 E HA -0.138 4.162 4.350 -0.085 0.000 0.194 158 E C 2.040 178.634 176.600 -0.009 0.000 0.989 158 E CA 0.777 57.173 56.400 -0.007 0.000 0.824 158 E CB 0.007 29.700 29.700 -0.012 0.000 0.756 158 E HN 0.515 nan 8.360 nan 0.000 0.477 159 L N 0.912 122.131 121.223 -0.007 0.000 2.591 159 L HA 0.073 4.362 4.340 -0.085 0.000 0.228 159 L C 0.969 177.834 176.870 -0.008 0.000 1.133 159 L CA -0.139 54.694 54.840 -0.011 0.000 0.880 159 L CB -0.102 41.949 42.059 -0.013 0.000 1.033 159 L HN -0.052 nan 8.230 nan 0.000 0.450 160 K N 1.383 121.782 120.400 -0.001 0.000 2.504 160 K HA 0.029 4.298 4.320 -0.085 0.000 0.278 160 K C 1.069 177.667 176.600 -0.004 0.000 1.025 160 K CA 0.983 57.272 56.287 0.003 0.000 1.093 160 K CB 0.096 32.600 32.500 0.006 0.000 0.873 160 K HN 0.262 nan 8.250 nan 0.000 0.483 161 G N 3.289 112.085 108.800 -0.006 0.000 2.176 161 G HA2 -0.271 3.638 3.960 -0.085 0.000 0.252 161 G HA3 -0.271 3.638 3.960 -0.085 0.000 0.252 161 G C -0.572 174.317 174.900 -0.018 0.000 1.024 161 G CA 0.432 45.526 45.100 -0.011 0.000 0.755 161 G HN 0.586 nan 8.290 nan 0.000 0.507 162 K N -0.685 119.700 120.400 -0.025 0.000 2.385 162 K HA 0.492 4.761 4.320 -0.085 0.000 0.248 162 K C -1.741 174.831 176.600 -0.047 0.000 0.955 162 K CA -1.723 54.545 56.287 -0.031 0.000 0.816 162 K CB 2.733 35.217 32.500 -0.027 0.000 1.250 162 K HN -0.089 nan 8.250 nan 0.000 0.434 163 P HA -0.103 nan 4.420 nan 0.000 0.222 163 P C 0.415 177.663 177.300 -0.087 0.000 1.153 163 P CA 0.867 63.927 63.100 -0.066 0.000 0.798 163 P CB 0.291 31.961 31.700 -0.050 0.000 0.796 164 M N 0.529 120.090 119.600 -0.065 0.000 2.239 164 M HA 0.117 4.546 4.480 -0.085 0.000 0.348 164 M C -0.445 175.801 176.300 -0.090 0.000 1.239 164 M CA 0.653 55.913 55.300 -0.066 0.000 1.114 164 M CB 0.294 32.873 32.600 -0.034 0.000 1.641 164 M HN -0.258 nan 8.290 nan 0.000 0.453 165 K N 5.571 125.904 120.400 -0.112 0.000 2.371 165 K HA 0.580 4.849 4.320 -0.085 0.000 0.251 165 K C -1.415 175.168 176.600 -0.028 0.000 0.934 165 K CA -0.633 55.576 56.287 -0.130 0.000 0.798 165 K CB 2.217 34.498 32.500 -0.365 0.000 1.204 165 K HN 0.688 nan 8.250 nan 0.000 0.427 166 I N 4.099 124.694 120.570 0.041 0.000 2.336 166 I HA 0.269 4.388 4.170 -0.085 0.000 0.292 166 I C -0.543 175.653 176.117 0.131 0.000 0.991 166 I CA -0.947 60.390 61.300 0.062 0.000 1.227 166 I CB 0.994 39.018 38.000 0.039 0.000 1.366 166 I HN 0.293 nan 8.210 nan 0.000 0.466 167 I N 5.699 126.331 120.570 0.103 0.000 2.354 167 I HA 0.476 4.595 4.170 -0.085 0.000 0.292 167 I C 0.423 176.543 176.117 0.005 0.000 0.989 167 I CA -0.905 60.453 61.300 0.096 0.000 1.188 167 I CB 1.270 39.336 38.000 0.110 0.000 1.342 167 I HN 0.507 nan 8.210 nan 0.000 0.457 168 A N 6.785 129.581 122.820 -0.040 0.000 2.288 168 A HA 0.780 5.050 4.320 -0.085 0.000 0.320 168 A C -0.584 176.808 177.584 -0.320 0.000 1.217 168 A CA -0.465 51.442 52.037 -0.218 0.000 0.840 168 A CB 0.948 19.854 19.000 -0.157 0.000 1.179 168 A HN 0.448 nan 8.150 nan 0.000 0.504 169 V N 2.677 122.312 119.914 -0.466 0.000 2.588 169 V HA 0.410 4.480 4.120 -0.085 0.000 0.304 169 V C -1.459 174.350 176.094 -0.474 0.000 1.042 169 V CA -0.332 61.784 62.300 -0.307 0.000 0.877 169 V CB 1.426 33.188 31.823 -0.101 0.000 0.996 169 V HN 0.777 nan 8.190 nan 0.000 0.425 170 Y N 4.913 125.229 120.300 0.027 0.000 2.787 170 Y HA 0.446 4.943 4.550 -0.089 0.000 0.352 170 Y C -2.581 173.343 175.900 0.040 0.000 1.027 170 Y CA -2.786 55.330 58.100 0.028 0.000 1.219 170 Y CB 1.354 39.816 38.460 0.004 0.000 1.110 170 Y HN 0.463 nan 8.280 nan 0.000 0.614 171 P HA 0.285 nan 4.420 nan 0.000 0.280 171 P C 0.258 177.641 177.300 0.138 0.000 1.244 171 P CA -0.083 63.091 63.100 0.122 0.000 0.784 171 P CB 1.394 33.153 31.700 0.098 0.000 0.913 172 G N 0.737 109.600 108.800 0.105 0.000 2.542 172 G HA2 0.509 4.418 3.960 -0.085 0.000 0.311 172 G HA3 0.509 4.418 3.960 -0.085 0.000 0.311 172 G C 0.277 175.213 174.900 0.060 0.000 1.298 172 G CA -0.658 44.497 45.100 0.092 0.000 0.973 172 G HN 0.751 nan 8.290 nan 0.000 0.487 173 G N 0.430 109.256 108.800 0.044 0.000 2.198 173 G HA2 -0.243 3.666 3.960 -0.085 0.000 0.257 173 G HA3 -0.243 3.666 3.960 -0.085 0.000 0.257 173 G C 0.495 175.403 174.900 0.013 0.000 1.042 173 G CA 0.708 45.817 45.100 0.014 0.000 0.791 173 G HN 0.648 nan 8.290 nan 0.000 0.502 192 M N 3.504 123.105 119.600 0.002 0.000 2.246 192 M HA 0.457 4.886 4.480 -0.085 0.000 0.350 192 M C 0.795 177.099 176.300 0.008 0.000 1.406 192 M CA 0.317 55.622 55.300 0.008 0.000 1.089 192 M CB 1.096 33.706 32.600 0.016 0.000 1.782 192 M HN 0.734 nan 8.290 nan 0.000 0.457 193 S N 4.206 119.908 115.700 0.005 0.000 2.610 193 S HA 0.508 4.927 4.470 -0.085 0.000 0.273 193 S C 1.025 175.628 174.600 0.006 0.000 1.274 193 S CA -0.365 57.837 58.200 0.003 0.000 1.023 193 S CB 1.560 64.759 63.200 -0.002 0.000 0.962 193 S HN 0.853 nan 8.310 nan 0.000 0.523 194 A N 1.374 124.198 122.820 0.007 0.000 1.948 194 A HA -0.173 4.096 4.320 -0.085 0.000 0.220 194 A C 2.096 179.680 177.584 -0.001 0.000 1.177 194 A CA 2.008 54.050 52.037 0.008 0.000 0.636 194 A CB -1.207 17.797 19.000 0.008 0.000 0.815 194 A HN 1.045 nan 8.150 nan 0.000 0.449 195 E N -0.420 119.775 120.200 -0.009 0.000 2.077 195 E HA -0.224 4.075 4.350 -0.085 0.000 0.193 195 E C 1.236 177.824 176.600 -0.019 0.000 0.989 195 E CA 1.489 57.877 56.400 -0.019 0.000 0.800 195 E CB -0.095 29.592 29.700 -0.022 0.000 0.746 195 E HN 0.556 nan 8.360 nan 0.000 0.452 196 D N 0.066 120.461 120.400 -0.009 0.000 2.137 196 D HA -0.027 4.562 4.640 -0.085 0.000 0.202 196 D C 1.878 178.180 176.300 0.003 0.000 0.970 196 D CA 1.136 55.133 54.000 -0.005 0.000 0.837 196 D CB -0.367 40.432 40.800 -0.002 0.000 0.981 196 D HN 0.292 nan 8.370 nan 0.000 0.475 197 A N 1.607 124.433 122.820 0.010 0.000 1.873 197 A HA -0.199 4.071 4.320 -0.085 0.000 0.218 197 A C 2.361 179.956 177.584 0.019 0.000 1.193 197 A CA 2.757 54.806 52.037 0.020 0.000 0.629 197 A CB -0.961 18.055 19.000 0.027 0.000 0.826 197 A HN 0.241 nan 8.150 nan 0.000 0.447 198 A N -0.480 122.344 122.820 0.007 0.000 1.892 198 A HA -0.168 4.101 4.320 -0.085 0.000 0.218 198 A C 2.241 179.820 177.584 -0.008 0.000 1.188 198 A CA 1.784 53.818 52.037 -0.005 0.000 0.631 198 A CB -0.733 18.247 19.000 -0.033 0.000 0.822 198 A HN 0.513 nan 8.150 nan 0.000 0.447 199 L N -1.536 119.677 121.223 -0.017 0.000 2.017 199 L HA -0.219 4.070 4.340 -0.085 0.000 0.208 199 L C 2.951 179.840 176.870 0.031 0.000 1.073 199 L CA 1.742 56.577 54.840 -0.008 0.000 0.745 199 L CB -0.357 41.692 42.059 -0.017 0.000 0.894 199 L HN 0.461 nan 8.230 nan 0.000 0.432 200 M N -0.923 118.692 119.600 0.025 0.000 2.156 200 M HA -0.170 4.259 4.480 -0.085 0.000 0.264 200 M C 2.257 178.577 176.300 0.033 0.000 1.067 200 M CA 1.626 56.943 55.300 0.028 0.000 1.131 200 M CB -0.213 32.400 32.600 0.022 0.000 1.368 200 M HN 0.180 nan 8.290 nan 0.000 0.416 201 I N -0.695 119.898 120.570 0.039 0.000 2.099 201 I HA -0.375 3.744 4.170 -0.085 0.000 0.239 201 I C 2.737 178.881 176.117 0.046 0.000 1.066 201 I CA 1.523 62.850 61.300 0.044 0.000 1.324 201 I CB -0.953 37.079 38.000 0.053 0.000 1.037 201 I HN 0.409 nan 8.210 nan 0.000 0.401 202 H N 1.366 120.396 119.070 -0.067 0.000 2.352 202 H HA -0.154 4.351 4.556 -0.085 0.000 0.299 202 H C 2.168 177.453 175.328 -0.072 0.000 1.097 202 H CA 1.992 57.959 56.048 -0.136 0.000 1.311 202 H CB -0.293 29.285 29.762 -0.307 0.000 1.377 202 H HN 0.361 nan 8.280 nan 0.000 0.504 203 G N 0.036 108.867 108.800 0.051 0.000 2.440 203 G HA2 -0.256 3.653 3.960 -0.085 0.000 0.218 203 G HA3 -0.256 3.653 3.960 -0.085 0.000 0.218 203 G C 1.906 176.788 174.900 -0.030 0.000 1.154 203 G CA 1.298 46.406 45.100 0.014 0.000 0.767 203 G HN 0.589 nan 8.290 nan 0.000 0.552 204 A N -0.101 122.710 122.820 -0.016 0.000 1.975 204 A HA 0.405 4.674 4.320 -0.085 0.000 0.215 204 A C 1.294 178.870 177.584 -0.014 0.000 1.170 204 A CA -0.101 51.930 52.037 -0.010 0.000 0.656 204 A CB -0.140 18.863 19.000 0.005 0.000 0.821 204 A HN 0.279 nan 8.150 nan 0.000 0.449 205 L N 0.551 121.762 121.223 -0.020 0.000 2.499 205 L HA 0.394 4.683 4.340 -0.085 0.000 0.273 205 L C 0.243 177.110 176.870 -0.005 0.000 1.195 205 L CA 0.069 54.913 54.840 0.006 0.000 0.882 205 L CB 0.355 42.434 42.059 0.033 0.000 1.133 205 L HN 0.401 nan 8.230 nan 0.000 0.483 206 A N 3.993 126.833 122.820 0.034 0.000 2.594 206 A HA 0.427 4.696 4.320 -0.085 0.000 0.296 206 A C -0.783 176.850 177.584 0.081 0.000 1.056 206 A CA -0.710 51.348 52.037 0.035 0.000 0.693 206 A CB 1.324 20.334 19.000 0.017 0.000 1.278 206 A HN 0.758 nan 8.150 nan 0.000 0.408 207 N N 1.798 120.538 118.700 0.067 0.000 2.696 207 N HA 0.218 4.907 4.740 -0.085 0.000 0.308 207 N C -0.937 174.605 175.510 0.053 0.000 1.915 207 N CA -0.242 52.857 53.050 0.082 0.000 0.906 207 N CB 0.590 39.101 38.487 0.040 0.000 1.284 207 N HN 0.506 nan 8.380 nan 0.000 0.488 208 I N 1.302 121.903 120.570 0.053 0.000 2.379 208 I HA 0.188 4.307 4.170 -0.085 0.000 0.290 208 I C 1.548 177.687 176.117 0.037 0.000 1.063 208 I CA 0.876 62.197 61.300 0.035 0.000 1.351 208 I CB 0.132 38.148 38.000 0.027 0.000 1.410 208 I HN 0.495 nan 8.210 nan 0.000 0.505 209 G N 7.421 116.237 108.800 0.027 0.000 2.527 209 G HA2 -0.331 3.578 3.960 -0.085 0.000 0.268 209 G HA3 -0.331 3.578 3.960 -0.085 0.000 0.268 209 G C 0.592 175.510 174.900 0.030 0.000 1.175 209 G CA 0.177 45.292 45.100 0.024 0.000 0.962 209 G HN 0.532 nan 8.290 nan 0.000 0.560 210 N N 2.342 121.062 118.700 0.034 0.000 2.434 210 N HA 0.429 5.118 4.740 -0.085 0.000 0.196 210 N C 0.624 176.178 175.510 0.074 0.000 1.183 210 N CA 1.366 54.440 53.050 0.040 0.000 0.849 210 N CB 0.308 38.814 38.487 0.032 0.000 0.992 210 N HN 0.981 nan 8.380 nan 0.000 0.460 211 G N -0.950 107.908 108.800 0.096 0.000 2.725 211 G HA2 0.594 4.503 3.960 -0.085 0.000 0.288 211 G HA3 0.594 4.503 3.960 -0.085 0.000 0.288 211 G C -1.746 173.299 174.900 0.242 0.000 1.399 211 G CA -0.718 44.478 45.100 0.159 0.000 0.859 211 G HN 0.165 nan 8.290 nan 0.000 0.479 212 Y N -2.172 118.128 120.300 0.001 0.000 2.609 212 Y HA 0.665 5.164 4.550 -0.085 0.000 0.336 212 Y C -0.999 174.903 175.900 0.003 0.000 1.129 212 Y CA -1.604 56.497 58.100 0.000 0.000 1.040 212 Y CB 1.468 39.928 38.460 -0.000 0.000 1.310 212 Y HN 0.408 nan 8.280 nan 0.000 0.460 213 V N 3.265 123.145 119.914 -0.057 0.000 2.405 213 V HA 0.081 4.151 4.120 -0.085 0.000 0.264 213 V C 0.803 176.752 176.094 -0.241 0.000 1.048 213 V CA 0.794 63.003 62.300 -0.151 0.000 0.966 213 V CB 0.491 32.292 31.823 -0.036 0.000 1.015 213 V HN 0.977 nan 8.190 nan 0.000 0.477 214 S N 2.530 117.964 115.700 -0.444 0.000 2.486 214 S HA 0.157 4.576 4.470 -0.085 0.000 0.220 214 S C 0.132 174.683 174.600 -0.082 0.000 1.011 214 S CA -0.137 57.851 58.200 -0.354 0.000 0.921 214 S CB 0.127 63.014 63.200 -0.522 0.000 0.785 214 S HN 0.763 nan 8.310 nan 0.000 0.517 215 D N -0.049 120.319 120.400 -0.053 0.000 2.977 215 D HA 0.604 5.193 4.640 -0.085 0.000 0.220 215 D C -1.457 174.876 176.300 0.056 0.000 1.267 215 D CA -0.293 53.734 54.000 0.045 0.000 0.884 215 D CB 1.803 42.663 40.800 0.101 0.000 1.667 215 D HN 0.193 nan 8.370 nan 0.000 0.536 216 I N 1.237 121.866 120.570 0.099 0.000 2.569 216 I HA 0.406 4.525 4.170 -0.085 0.000 0.290 216 I C -0.727 175.495 176.117 0.174 0.000 1.088 216 I CA -0.617 60.738 61.300 0.091 0.000 1.047 216 I CB 2.432 40.460 38.000 0.045 0.000 1.237 216 I HN 0.220 nan 8.210 nan 0.000 0.421 217 T N 5.187 119.826 114.554 0.142 0.000 2.792 217 T HA 0.559 4.858 4.350 -0.085 0.000 0.280 217 T C -0.470 174.283 174.700 0.088 0.000 0.990 217 T CA -0.509 61.680 62.100 0.150 0.000 0.960 217 T CB 1.964 70.889 68.868 0.096 0.000 0.939 217 T HN 0.180 nan 8.240 nan 0.000 0.439 218 V N 4.858 124.826 119.914 0.090 0.000 2.444 218 V HA 0.532 4.601 4.120 -0.085 0.000 0.294 218 V C -0.275 175.854 176.094 0.058 0.000 1.022 218 V CA -0.888 61.448 62.300 0.061 0.000 0.850 218 V CB 1.684 33.540 31.823 0.054 0.000 0.992 218 V HN 0.783 nan 8.190 nan 0.000 0.426 219 N N 2.834 121.558 118.700 0.041 0.000 2.380 219 N HA 0.526 5.215 4.740 -0.085 0.000 0.290 219 N C -0.659 174.865 175.510 0.024 0.000 1.236 219 N CA -0.851 52.220 53.050 0.035 0.000 0.780 219 N CB 2.895 41.399 38.487 0.028 0.000 1.438 219 N HN 0.743 nan 8.380 nan 0.000 0.491 220 R N 0.426 120.937 120.500 0.019 0.000 2.410 220 R HA 0.326 4.615 4.340 -0.085 0.000 0.288 220 R C -0.091 176.213 176.300 0.007 0.000 1.051 220 R CA -0.445 55.662 56.100 0.011 0.000 1.021 220 R CB 1.139 31.443 30.300 0.007 0.000 1.032 220 R HN 0.387 nan 8.270 nan 0.000 0.481 221 E N 0.000 120.203 120.200 0.005 0.000 2.725 221 E HA 0.000 4.299 4.350 -0.085 0.000 0.291 221 E CA 0.000 56.401 56.400 0.002 0.000 0.976 221 E CB 0.000 29.701 29.700 0.002 0.000 0.812 221 E HN 0.000 nan 8.360 nan 0.000 0.440