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 3q62_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAMVDKRESY TKEDLEASGR GELFGAGGPP LPAGNMLMMD RIVKMIEDGG DATA SEQUENCE SHNKGYVEAE LDINPDLWFF GCHFIGDPVM PGCLGLDAMW QLVGFYLGWL DATA SEQUENCE GGEGKGRALG VGEVKFTGQV LPDAKKVTYR INFKRVIMRK LIMGVADGEV DATA SEQUENCE LVDGKVIYTA TDLKVGLFKD T 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.430 175.510 -0.133 0.000 1.280 -1 N CA 0.000 52.971 53.050 -0.131 0.000 0.885 -1 N CB 0.000 38.428 38.487 -0.098 0.000 1.341 0 A N 0.339 123.083 122.820 -0.126 0.000 2.275 0 A HA 0.384 4.711 4.320 0.011 0.000 0.212 0 A C 0.947 178.445 177.584 -0.143 0.000 1.201 0 A CA -0.063 51.905 52.037 -0.115 0.000 0.843 0 A CB -0.174 18.773 19.000 -0.088 0.000 0.873 0 A HN 0.259 nan 8.150 nan 0.000 0.492 1 M N 1.651 121.137 119.600 -0.190 0.000 2.303 1 M HA 0.347 4.833 4.480 0.011 0.000 0.350 1 M C -0.085 176.061 176.300 -0.256 0.000 1.518 1 M CA 0.059 55.219 55.300 -0.233 0.000 1.070 1 M CB 0.062 32.472 32.600 -0.318 0.000 1.910 1 M HN 0.426 nan 8.290 nan 0.000 0.458 2 V N 1.736 121.527 119.914 -0.206 0.000 3.119 2 V HA 0.641 4.767 4.120 0.011 0.000 0.309 2 V C -0.062 175.937 176.094 -0.159 0.000 1.304 2 V CA -0.693 61.495 62.300 -0.187 0.000 1.057 2 V CB 1.071 32.819 31.823 -0.124 0.000 1.150 2 V HN 0.751 nan 8.190 nan 0.000 0.474 3 D N 0.545 120.879 120.400 -0.110 0.000 2.740 3 D HA -0.182 4.465 4.640 0.011 0.000 0.231 3 D C 0.064 176.322 176.300 -0.070 0.000 1.194 3 D CA 1.058 55.019 54.000 -0.065 0.000 0.673 3 D CB -0.794 39.981 40.800 -0.042 0.000 0.995 3 D HN 0.769 nan 8.370 nan 0.000 0.411 4 K N 1.150 121.486 120.400 -0.107 0.000 2.144 4 K HA 0.365 4.692 4.320 0.011 0.000 0.270 4 K C 0.880 177.572 176.600 0.154 0.000 1.005 4 K CA -0.699 55.535 56.287 -0.090 0.000 0.932 4 K CB 0.943 33.146 32.500 -0.494 0.000 1.021 4 K HN 0.169 nan 8.250 nan 0.000 0.462 5 R N 1.519 122.169 120.500 0.251 0.000 2.643 5 R HA -0.012 4.334 4.340 0.011 0.000 0.270 5 R C 0.613 177.052 176.300 0.232 0.000 1.061 5 R CA 0.239 56.422 56.100 0.139 0.000 1.107 5 R CB 0.457 30.696 30.300 -0.101 0.000 0.999 5 R HN 0.681 nan 8.270 nan 0.000 0.460 6 E N 0.285 120.520 120.200 0.059 0.000 2.481 6 E HA 0.034 4.390 4.350 0.011 0.000 0.198 6 E C -0.303 176.254 176.600 -0.071 0.000 1.027 6 E CA 0.050 56.486 56.400 0.060 0.000 0.900 6 E CB 0.742 30.500 29.700 0.097 0.000 0.993 6 E HN 0.599 nan 8.360 nan 0.000 0.482 7 S N -0.539 115.029 115.700 -0.221 0.000 2.570 7 S HA 0.586 5.063 4.470 0.011 0.000 0.270 7 S C -1.254 173.096 174.600 -0.418 0.000 1.149 7 S CA -0.868 57.220 58.200 -0.186 0.000 0.837 7 S CB 1.198 64.358 63.200 -0.068 0.000 1.124 7 S HN 0.048 nan 8.310 nan 0.000 0.465 8 Y N 0.465 120.802 120.300 0.061 0.000 2.504 8 Y HA 0.615 5.172 4.550 0.011 0.000 0.344 8 Y C 0.725 176.637 175.900 0.019 0.000 1.023 8 Y CA -0.528 57.611 58.100 0.065 0.000 1.020 8 Y CB 2.321 40.831 38.460 0.082 0.000 1.282 8 Y HN 1.015 nan 8.280 nan 0.000 0.454 9 T N -2.002 112.665 114.554 0.188 0.000 2.862 9 T HA 0.254 4.611 4.350 0.011 0.000 0.276 9 T C 1.137 175.882 174.700 0.075 0.000 0.974 9 T CA -0.699 61.462 62.100 0.100 0.000 0.966 9 T CB 1.348 70.264 68.868 0.080 0.000 1.072 9 T HN 0.589 nan 8.240 nan 0.000 0.538 10 K N 0.371 120.796 120.400 0.043 0.000 2.063 10 K HA -0.168 4.158 4.320 0.011 0.000 0.208 10 K C 2.209 178.821 176.600 0.020 0.000 1.048 10 K CA 2.093 58.393 56.287 0.022 0.000 0.928 10 K CB -0.568 31.945 32.500 0.021 0.000 0.713 10 K HN 0.840 nan 8.250 nan 0.000 0.442 11 E N -0.025 120.196 120.200 0.034 0.000 2.085 11 E HA -0.231 4.126 4.350 0.011 0.000 0.194 11 E C 1.215 177.837 176.600 0.036 0.000 0.994 11 E CA 1.708 58.127 56.400 0.033 0.000 0.801 11 E CB -0.080 29.645 29.700 0.041 0.000 0.743 11 E HN 0.367 nan 8.360 nan 0.000 0.453 12 D N 0.537 120.979 120.400 0.070 0.000 2.117 12 D HA -0.159 4.488 4.640 0.011 0.000 0.197 12 D C 2.147 178.433 176.300 -0.023 0.000 0.987 12 D CA 0.893 54.941 54.000 0.079 0.000 0.829 12 D CB -0.170 40.780 40.800 0.250 0.000 0.961 12 D HN 0.312 nan 8.370 nan 0.000 0.460 13 L N 0.786 121.982 121.223 -0.045 0.000 2.093 13 L HA -0.119 4.227 4.340 0.011 0.000 0.208 13 L C 2.282 179.105 176.870 -0.078 0.000 1.085 13 L CA 1.037 55.806 54.840 -0.118 0.000 0.755 13 L CB -0.404 41.578 42.059 -0.129 0.000 0.904 13 L HN 0.005 nan 8.230 nan 0.000 0.435 14 E N 0.414 120.590 120.200 -0.040 0.000 2.107 14 E HA -0.150 4.207 4.350 0.011 0.000 0.191 14 E C 2.343 178.925 176.600 -0.031 0.000 0.982 14 E CA 0.989 57.372 56.400 -0.029 0.000 0.809 14 E CB -0.092 29.600 29.700 -0.013 0.000 0.756 14 E HN 0.472 nan 8.360 nan 0.000 0.459 15 A N 1.105 123.908 122.820 -0.029 0.000 1.933 15 A HA -0.207 4.119 4.320 0.011 0.000 0.218 15 A C 2.262 179.807 177.584 -0.065 0.000 1.175 15 A CA 1.739 53.757 52.037 -0.032 0.000 0.628 15 A CB -0.592 18.399 19.000 -0.014 0.000 0.814 15 A HN 0.231 nan 8.150 nan 0.000 0.444 16 S N -0.372 115.267 115.700 -0.102 0.000 2.368 16 S HA -0.057 4.420 4.470 0.011 0.000 0.225 16 S C 2.069 176.626 174.600 -0.072 0.000 1.030 16 S CA 1.801 59.919 58.200 -0.138 0.000 0.999 16 S CB -0.755 62.370 63.200 -0.124 0.000 0.844 16 S HN 0.704 nan 8.310 nan 0.000 0.459 17 G N 1.012 109.783 108.800 -0.050 0.000 2.450 17 G HA2 -0.172 3.794 3.960 0.011 0.000 0.220 17 G HA3 -0.172 3.794 3.960 0.011 0.000 0.220 17 G C 1.532 176.417 174.900 -0.024 0.000 1.130 17 G CA 0.382 45.464 45.100 -0.029 0.000 0.760 17 G HN 0.564 nan 8.290 nan 0.000 0.557 18 R N -0.019 120.465 120.500 -0.027 0.000 2.320 18 R HA 0.246 4.592 4.340 0.011 0.000 0.211 18 R C 1.521 177.811 176.300 -0.016 0.000 0.931 18 R CA 0.375 56.464 56.100 -0.018 0.000 1.071 18 R CB 0.150 30.442 30.300 -0.015 0.000 1.025 18 R HN 0.330 nan 8.270 nan 0.000 0.495 19 G N 1.810 110.595 108.800 -0.024 0.000 2.198 19 G HA2 -0.288 3.678 3.960 0.011 0.000 0.257 19 G HA3 -0.288 3.678 3.960 0.011 0.000 0.257 19 G C 0.177 175.070 174.900 -0.012 0.000 1.042 19 G CA 0.306 45.397 45.100 -0.015 0.000 0.791 19 G HN 0.492 nan 8.290 nan 0.000 0.502 20 E N -1.514 118.669 120.200 -0.030 0.000 2.714 20 E HA 0.310 4.667 4.350 0.011 0.000 0.219 20 E C 1.818 178.409 176.600 -0.016 0.000 0.979 20 E CA -0.336 56.058 56.400 -0.009 0.000 1.092 20 E CB 0.446 30.144 29.700 -0.002 0.000 1.049 20 E HN 0.345 nan 8.360 nan 0.000 0.487 21 L N -0.091 121.079 121.223 -0.087 0.000 2.262 21 L HA 0.263 4.610 4.340 0.011 0.000 0.197 21 L C 0.315 177.211 176.870 0.044 0.000 1.073 21 L CA 1.196 55.966 54.840 -0.117 0.000 0.800 21 L CB 0.202 42.036 42.059 -0.374 0.000 0.987 21 L HN -0.116 nan 8.230 nan 0.000 0.470 22 F N -0.209 119.730 119.950 -0.019 0.000 2.266 22 F HA 0.576 5.109 4.527 0.010 0.000 0.306 22 F C 1.475 177.260 175.800 -0.024 0.000 1.016 22 F CA -1.286 56.690 58.000 -0.041 0.000 1.127 22 F CB -1.117 37.826 39.000 -0.095 0.000 1.735 22 F HN -0.037 nan 8.300 nan 0.000 0.540 23 G N -0.561 108.355 108.800 0.193 0.000 2.664 23 G HA2 0.356 4.323 3.960 0.011 0.000 0.242 23 G HA3 0.356 4.323 3.960 0.011 0.000 0.242 23 G C 0.703 175.653 174.900 0.082 0.000 1.225 23 G CA 0.035 45.190 45.100 0.091 0.000 0.849 23 G HN 0.788 nan 8.290 nan 0.000 0.581 24 A N 0.158 123.008 122.820 0.049 0.000 2.076 24 A HA 0.072 4.399 4.320 0.011 0.000 0.220 24 A C 2.393 180.001 177.584 0.040 0.000 1.160 24 A CA 2.051 54.111 52.037 0.038 0.000 0.653 24 A CB -0.419 18.596 19.000 0.025 0.000 0.801 24 A HN 1.050 nan 8.150 nan 0.000 0.455 25 G N -0.661 108.164 108.800 0.041 0.000 2.777 25 G HA2 0.361 4.327 3.960 0.011 0.000 0.211 25 G HA3 0.361 4.327 3.960 0.011 0.000 0.211 25 G C 0.796 175.729 174.900 0.055 0.000 1.149 25 G CA 0.540 45.663 45.100 0.038 0.000 0.785 25 G HN 0.730 nan 8.290 nan 0.000 0.536 26 G N 0.657 109.510 108.800 0.089 0.000 2.569 26 G HA2 0.475 4.442 3.960 0.011 0.000 0.249 26 G HA3 0.475 4.442 3.960 0.011 0.000 0.249 26 G C -2.398 172.582 174.900 0.133 0.000 1.216 26 G CA -0.880 44.306 45.100 0.143 0.000 0.845 26 G HN 0.048 nan 8.290 nan 0.000 0.568 27 P HA 0.224 nan 4.420 nan 0.000 0.276 27 P C -2.483 174.880 177.300 0.104 0.000 1.253 27 P CA -1.156 62.019 63.100 0.126 0.000 0.766 27 P CB 1.141 32.930 31.700 0.149 0.000 0.845 28 P HA 0.227 nan 4.420 nan 0.000 0.278 28 P C 0.159 177.501 177.300 0.070 0.000 1.238 28 P CA -0.305 62.816 63.100 0.035 0.000 0.794 28 P CB 1.063 32.774 31.700 0.017 0.000 0.955 29 L N 3.309 124.570 121.223 0.064 0.000 2.472 29 L HA 0.232 4.579 4.340 0.011 0.000 0.260 29 L C -1.715 175.166 176.870 0.019 0.000 1.209 29 L CA -1.739 53.130 54.840 0.049 0.000 0.817 29 L CB -0.474 41.578 42.059 -0.012 0.000 1.106 29 L HN 0.296 nan 8.230 nan 0.000 0.479 30 P HA 0.158 nan 4.420 nan 0.000 0.271 30 P C -1.086 176.210 177.300 -0.007 0.000 1.233 30 P CA -0.282 62.823 63.100 0.007 0.000 0.789 30 P CB 0.655 32.365 31.700 0.018 0.000 0.951 31 A N 0.667 123.479 122.820 -0.014 0.000 2.309 31 A HA 0.779 5.105 4.320 0.011 0.000 0.317 31 A C 0.854 178.422 177.584 -0.027 0.000 1.134 31 A CA -0.038 51.986 52.037 -0.022 0.000 0.866 31 A CB 0.215 19.198 19.000 -0.028 0.000 1.329 31 A HN 0.753 nan 8.150 nan 0.000 0.477 32 G N 0.649 109.430 108.800 -0.031 0.000 2.651 32 G HA2 -0.354 3.613 3.960 0.011 0.000 0.315 32 G HA3 -0.354 3.613 3.960 0.011 0.000 0.315 32 G C 0.600 175.471 174.900 -0.048 0.000 1.258 32 G CA 0.803 45.870 45.100 -0.054 0.000 1.002 32 G HN 0.880 nan 8.290 nan 0.000 0.551 33 N N 0.225 118.827 118.700 -0.163 0.000 2.512 33 N HA 0.050 4.796 4.740 0.011 0.000 0.183 33 N C 2.015 177.568 175.510 0.072 0.000 1.073 33 N CA 1.081 53.980 53.050 -0.251 0.000 0.911 33 N CB -0.096 37.795 38.487 -0.993 0.000 0.964 33 N HN 0.362 nan 8.380 nan 0.000 0.447 34 M N -0.009 119.611 119.600 0.033 0.000 2.502 34 M HA 0.166 4.653 4.480 0.011 0.000 0.243 34 M C 0.042 176.401 176.300 0.099 0.000 1.130 34 M CA -0.288 55.075 55.300 0.104 0.000 1.055 34 M CB -0.577 32.050 32.600 0.045 0.000 1.457 34 M HN -0.006 nan 8.290 nan 0.000 0.488 35 L N 1.553 122.826 121.223 0.082 0.000 2.361 35 L HA 0.160 4.507 4.340 0.011 0.000 0.278 35 L C 0.343 177.272 176.870 0.098 0.000 1.113 35 L CA 0.558 55.431 54.840 0.055 0.000 0.849 35 L CB 0.463 42.536 42.059 0.023 0.000 1.155 35 L HN 0.094 nan 8.230 nan 0.000 0.452 36 M N 7.094 126.729 119.600 0.059 0.000 2.685 36 M HA 0.287 4.774 4.480 0.011 0.000 0.355 36 M C -0.709 175.665 176.300 0.124 0.000 1.197 36 M CA 0.245 55.605 55.300 0.099 0.000 0.947 36 M CB -0.574 32.054 32.600 0.047 0.000 1.346 36 M HN 0.747 nan 8.290 nan 0.000 0.516 37 M N -3.458 116.191 119.600 0.082 0.000 2.578 37 M HA 0.510 4.997 4.480 0.011 0.000 0.276 37 M C -1.114 175.217 176.300 0.052 0.000 1.245 37 M CA -0.632 54.738 55.300 0.117 0.000 0.871 37 M CB 1.921 34.568 32.600 0.077 0.000 1.722 37 M HN -0.254 nan 8.290 nan 0.000 0.473 38 D N 0.630 121.063 120.400 0.055 0.000 2.431 38 D HA 0.180 4.826 4.640 0.011 0.000 0.227 38 D C 0.027 176.338 176.300 0.018 0.000 1.030 38 D CA 0.753 54.772 54.000 0.031 0.000 0.897 38 D CB 0.722 41.544 40.800 0.036 0.000 1.058 38 D HN 0.684 nan 8.370 nan 0.000 0.500 39 R N -0.061 120.452 120.500 0.021 0.000 2.680 39 R HA 0.570 4.916 4.340 0.011 0.000 0.269 39 R C -1.439 174.870 176.300 0.015 0.000 1.026 39 R CA -0.666 55.448 56.100 0.022 0.000 0.889 39 R CB 1.047 31.367 30.300 0.032 0.000 1.241 39 R HN -0.227 nan 8.270 nan 0.000 0.463 40 I N 3.231 123.818 120.570 0.029 0.000 2.330 40 I HA 0.146 4.323 4.170 0.011 0.000 0.289 40 I C 1.353 177.496 176.117 0.043 0.000 1.001 40 I CA -0.751 60.566 61.300 0.028 0.000 1.193 40 I CB 2.140 40.169 38.000 0.049 0.000 1.345 40 I HN 0.683 nan 8.210 nan 0.000 0.461 41 V N 2.495 122.427 119.914 0.030 0.000 2.992 41 V HA 0.277 4.403 4.120 0.011 0.000 0.250 41 V C 0.637 176.755 176.094 0.041 0.000 1.090 41 V CA 0.758 63.078 62.300 0.033 0.000 1.101 41 V CB -0.478 31.368 31.823 0.038 0.000 0.743 41 V HN 0.643 nan 8.190 nan 0.000 0.468 42 K N 0.683 121.108 120.400 0.043 0.000 2.535 42 K HA 0.715 5.042 4.320 0.011 0.000 0.251 42 K C -1.482 175.129 176.600 0.019 0.000 0.942 42 K CA -0.433 55.900 56.287 0.075 0.000 0.798 42 K CB 2.486 35.104 32.500 0.196 0.000 1.267 42 K HN 0.163 nan 8.250 nan 0.000 0.434 43 M N 4.265 123.854 119.600 -0.018 0.000 2.263 43 M HA 0.518 5.005 4.480 0.011 0.000 0.295 43 M C -1.099 175.222 176.300 0.034 0.000 1.028 43 M CA -0.623 54.571 55.300 -0.175 0.000 0.921 43 M CB 1.755 33.883 32.600 -0.786 0.000 1.601 43 M HN 0.449 nan 8.290 nan 0.000 0.440 44 I N 1.646 122.354 120.570 0.230 0.000 2.478 44 I HA 0.309 4.486 4.170 0.011 0.000 0.287 44 I C -0.275 176.132 176.117 0.483 0.000 1.042 44 I CA -0.603 60.911 61.300 0.357 0.000 1.067 44 I CB 2.165 40.340 38.000 0.291 0.000 1.233 44 I HN 0.703 nan 8.210 nan 0.000 0.431 45 E N 5.647 126.170 120.200 0.537 0.000 2.344 45 E HA 0.025 4.382 4.350 0.011 0.000 0.270 45 E C -0.369 176.398 176.600 0.279 0.000 1.021 45 E CA 0.124 56.793 56.400 0.449 0.000 0.887 45 E CB 0.474 30.324 29.700 0.250 0.000 0.997 45 E HN 0.603 nan 8.360 nan 0.000 0.429 46 D N 1.802 122.352 120.400 0.250 0.000 3.079 46 D HA -0.164 4.482 4.640 0.011 0.000 0.214 46 D C 0.196 176.592 176.300 0.160 0.000 1.145 46 D CA 1.266 55.369 54.000 0.172 0.000 0.958 46 D CB -1.464 39.409 40.800 0.122 0.000 1.117 46 D HN 0.554 nan 8.370 nan 0.000 0.416 47 G N -0.859 108.061 108.800 0.200 0.000 2.510 47 G HA2 0.662 4.628 3.960 0.011 0.000 0.280 47 G HA3 0.662 4.628 3.960 0.011 0.000 0.280 47 G C 0.731 175.723 174.900 0.153 0.000 1.386 47 G CA 0.814 46.003 45.100 0.149 0.000 1.047 47 G HN 0.942 nan 8.290 nan 0.000 0.527 48 G N -1.856 106.964 108.800 0.034 0.000 2.728 48 G HA2 -0.016 3.951 3.960 0.011 0.000 0.294 48 G HA3 -0.016 3.951 3.960 0.011 0.000 0.294 48 G C 1.036 175.939 174.900 0.004 0.000 1.342 48 G CA 0.406 45.538 45.100 0.053 0.000 0.866 48 G HN 1.224 nan 8.290 nan 0.000 0.534 49 S N -0.123 115.576 115.700 -0.003 0.000 2.399 49 S HA -0.069 4.408 4.470 0.011 0.000 0.231 49 S C 1.404 175.816 174.600 -0.312 0.000 1.022 49 S CA 1.805 59.894 58.200 -0.185 0.000 0.983 49 S CB -0.249 62.794 63.200 -0.262 0.000 0.803 49 S HN 0.636 nan 8.310 nan 0.000 0.480 50 H N -0.116 118.993 119.070 0.065 0.000 2.594 50 H HA 0.295 4.859 4.556 0.013 0.000 0.279 50 H C 0.445 175.815 175.328 0.070 0.000 1.042 50 H CA -0.110 55.975 56.048 0.063 0.000 1.177 50 H CB 0.029 29.832 29.762 0.069 0.000 1.524 50 H HN 0.238 nan 8.280 nan 0.000 0.537 51 N N 1.028 119.812 118.700 0.139 0.000 2.741 51 N HA -0.178 4.569 4.740 0.011 0.000 0.250 51 N C 0.594 176.192 175.510 0.148 0.000 1.115 51 N CA 0.557 53.678 53.050 0.118 0.000 0.724 51 N CB -0.523 38.014 38.487 0.082 0.000 1.090 51 N HN 0.149 nan 8.380 nan 0.000 0.558 52 K N -0.304 120.212 120.400 0.194 0.000 2.402 52 K HA 0.553 4.879 4.320 0.011 0.000 0.204 52 K C 0.206 176.912 176.600 0.176 0.000 1.056 52 K CA 0.674 57.072 56.287 0.185 0.000 1.069 52 K CB 0.912 33.533 32.500 0.202 0.000 0.888 52 K HN 0.422 nan 8.250 nan 0.000 0.546 53 G N 0.173 109.092 108.800 0.198 0.000 2.306 53 G HA2 0.186 4.153 3.960 0.011 0.000 0.340 53 G HA3 0.186 4.153 3.960 0.011 0.000 0.340 53 G C -2.330 172.690 174.900 0.200 0.000 1.630 53 G CA -1.011 44.153 45.100 0.107 0.000 0.937 53 G HN -0.047 nan 8.290 nan 0.000 0.693 54 Y N 0.965 121.292 120.300 0.046 0.000 2.470 54 Y HA 0.747 5.303 4.550 0.011 0.000 0.341 54 Y C -1.132 174.821 175.900 0.088 0.000 1.021 54 Y CA -0.973 57.174 58.100 0.079 0.000 1.025 54 Y CB 2.365 40.879 38.460 0.090 0.000 1.266 54 Y HN 1.217 nan 8.280 nan 0.000 0.448 55 V N 5.971 125.548 119.914 -0.561 0.000 2.760 55 V HA 0.583 4.710 4.120 0.011 0.000 0.309 55 V C -1.722 173.977 176.094 -0.659 0.000 1.077 55 V CA -0.356 61.690 62.300 -0.424 0.000 0.910 55 V CB 1.956 33.760 31.823 -0.032 0.000 1.008 55 V HN 0.897 nan 8.190 nan 0.000 0.424 56 E N 4.575 124.539 120.200 -0.394 0.000 2.234 56 E HA 0.831 5.187 4.350 0.011 0.000 0.266 56 E C -0.881 175.697 176.600 -0.038 0.000 0.877 56 E CA -0.398 55.886 56.400 -0.193 0.000 0.758 56 E CB 2.040 31.727 29.700 -0.022 0.000 1.170 56 E HN 1.109 nan 8.360 nan 0.000 0.415 57 A N 3.986 126.829 122.820 0.039 0.000 2.532 57 A HA 0.714 5.040 4.320 0.011 0.000 0.290 57 A C -1.184 176.475 177.584 0.125 0.000 1.143 57 A CA -0.705 51.387 52.037 0.092 0.000 0.728 57 A CB 1.675 20.734 19.000 0.099 0.000 1.317 57 A HN 0.678 nan 8.150 nan 0.000 0.414 58 E N -0.556 119.705 120.200 0.102 0.000 2.340 58 E HA 0.515 4.872 4.350 0.011 0.000 0.273 58 E C -1.970 174.668 176.600 0.063 0.000 0.891 58 E CA -0.746 55.666 56.400 0.021 0.000 0.757 58 E CB 2.687 32.386 29.700 -0.002 0.000 1.231 58 E HN 0.435 nan 8.360 nan 0.000 0.439 59 L N 2.368 123.593 121.223 0.003 0.000 2.349 59 L HA 0.399 4.746 4.340 0.011 0.000 0.278 59 L C -1.297 175.581 176.870 0.013 0.000 0.996 59 L CA -0.517 54.354 54.840 0.052 0.000 0.825 59 L CB 1.391 43.515 42.059 0.109 0.000 1.243 59 L HN 0.362 nan 8.230 nan 0.000 0.412 60 D N 5.859 126.278 120.400 0.032 0.000 2.351 60 D HA 0.249 4.895 4.640 0.011 0.000 0.251 60 D C 0.208 176.540 176.300 0.054 0.000 1.137 60 D CA 0.494 54.511 54.000 0.029 0.000 0.879 60 D CB 1.419 42.235 40.800 0.027 0.000 1.181 60 D HN 0.467 nan 8.370 nan 0.000 0.448 61 I N 2.900 123.510 120.570 0.066 0.000 2.191 61 I HA 0.028 4.205 4.170 0.011 0.000 0.289 61 I C 0.275 176.481 176.117 0.149 0.000 1.141 61 I CA -0.583 60.799 61.300 0.138 0.000 1.430 61 I CB -0.391 37.705 38.000 0.160 0.000 1.497 61 I HN -0.036 nan 8.210 nan 0.000 0.636 62 N N 6.533 125.302 118.700 0.115 0.000 2.518 62 N HA 0.114 4.860 4.740 0.011 0.000 0.266 62 N C -1.423 174.176 175.510 0.148 0.000 1.196 62 N CA -1.509 51.593 53.050 0.086 0.000 0.947 62 N CB 0.691 39.204 38.487 0.044 0.000 1.098 62 N HN 0.228 nan 8.380 nan 0.000 0.450 63 P HA -0.108 nan 4.420 nan 0.000 0.225 63 P C 0.322 177.686 177.300 0.107 0.000 1.148 63 P CA 1.117 64.234 63.100 0.028 0.000 0.779 63 P CB 0.244 31.914 31.700 -0.050 0.000 0.780 64 D N -0.793 119.651 120.400 0.074 0.000 2.328 64 D HA 0.008 4.654 4.640 0.011 0.000 0.221 64 D C 0.650 176.941 176.300 -0.015 0.000 1.072 64 D CA -0.191 53.834 54.000 0.042 0.000 0.850 64 D CB -0.343 40.471 40.800 0.023 0.000 0.922 64 D HN 0.195 nan 8.370 nan 0.000 0.516 65 L N 2.143 123.311 121.223 -0.093 0.000 2.525 65 L HA -0.045 4.301 4.340 0.011 0.000 0.278 65 L C 2.096 178.561 176.870 -0.676 0.000 1.218 65 L CA -0.766 53.770 54.840 -0.507 0.000 0.878 65 L CB 0.473 41.911 42.059 -1.033 0.000 1.127 65 L HN 0.258 nan 8.230 nan 0.000 0.492 66 W N 4.017 124.978 121.300 -0.565 0.000 2.342 66 W HA -0.258 4.407 4.660 0.009 0.000 0.297 66 W C 1.705 178.058 176.519 -0.277 0.000 1.213 66 W CA 0.979 58.138 57.345 -0.309 0.000 1.251 66 W CB -1.062 28.297 29.460 -0.169 0.000 1.136 66 W HN 0.624 nan 8.180 nan 0.000 0.526 67 F N -1.355 117.865 119.950 -1.217 0.000 2.365 67 F HA 0.081 4.615 4.527 0.012 0.000 0.300 67 F C 1.806 177.322 175.800 -0.473 0.000 1.090 67 F CA -0.139 57.126 58.000 -1.225 0.000 1.408 67 F CB -1.996 36.019 39.000 -1.642 0.000 1.060 67 F HN -0.309 nan 8.300 nan 0.000 0.534 68 F N 2.004 121.799 119.950 -0.257 0.000 2.216 68 F HA 0.095 4.629 4.527 0.012 0.000 0.300 68 F C 2.604 178.400 175.800 -0.006 0.000 1.085 68 F CA 0.802 58.781 58.000 -0.036 0.000 1.326 68 F CB -1.334 37.606 39.000 -0.099 0.000 1.027 68 F HN 0.156 nan 8.300 nan 0.000 0.497 69 G N -1.159 107.734 108.800 0.155 0.000 2.448 69 G HA2 -0.205 3.762 3.960 0.011 0.000 0.218 69 G HA3 -0.205 3.762 3.960 0.011 0.000 0.218 69 G C 1.447 176.421 174.900 0.124 0.000 1.135 69 G CA 1.138 46.315 45.100 0.129 0.000 0.784 69 G HN 0.545 nan 8.290 nan 0.000 0.543 70 C N -2.831 116.545 119.300 0.127 0.000 3.392 70 C HA 0.447 4.914 4.460 0.011 0.000 0.301 70 C C 0.586 175.607 174.990 0.052 0.000 1.354 70 C CA -0.676 58.410 59.018 0.113 0.000 1.732 70 C CB -0.714 27.124 27.740 0.164 0.000 2.269 70 C HN 0.355 nan 8.230 nan 0.000 0.673 71 H N 0.756 119.762 119.070 -0.107 0.000 2.917 71 H HA 0.546 5.108 4.556 0.011 0.000 0.279 71 H C -1.725 173.496 175.328 -0.179 0.000 1.211 71 H CA -0.271 55.532 56.048 -0.409 0.000 1.534 71 H CB 0.058 29.548 29.762 -0.454 0.000 1.581 71 H HN 0.308 nan 8.280 nan 0.000 0.510 72 F N 2.621 122.539 119.950 -0.053 0.000 2.497 72 F HA 0.383 4.916 4.527 0.010 0.000 0.331 72 F C 1.033 176.838 175.800 0.008 0.000 1.060 72 F CA -1.018 56.930 58.000 -0.087 0.000 0.989 72 F CB 1.135 40.041 39.000 -0.157 0.000 1.245 72 F HN 0.277 nan 8.300 nan 0.000 0.486 73 I N 2.074 122.759 120.570 0.191 0.000 2.742 73 I HA 0.107 4.283 4.170 0.011 0.000 0.287 73 I C 1.206 177.387 176.117 0.106 0.000 1.186 73 I CA 0.839 62.214 61.300 0.125 0.000 1.417 73 I CB -0.489 37.570 38.000 0.098 0.000 1.377 73 I HN 0.925 nan 8.210 nan 0.000 0.556 74 G N 4.860 113.709 108.800 0.081 0.000 2.175 74 G HA2 -0.311 3.655 3.960 0.011 0.000 0.265 74 G HA3 -0.311 3.655 3.960 0.011 0.000 0.265 74 G C 0.092 175.023 174.900 0.051 0.000 0.979 74 G CA 0.550 45.681 45.100 0.052 0.000 0.663 74 G HN 0.823 nan 8.290 nan 0.000 0.533 75 D N 0.010 120.466 120.400 0.094 0.000 2.846 75 D HA 0.348 4.995 4.640 0.011 0.000 0.279 75 D C -2.336 174.069 176.300 0.175 0.000 1.222 75 D CA -1.285 52.773 54.000 0.097 0.000 0.769 75 D CB 1.182 42.022 40.800 0.067 0.000 1.299 75 D HN 0.191 nan 8.370 nan 0.000 0.537 76 P HA 0.241 nan 4.420 nan 0.000 0.276 76 P C -0.680 176.795 177.300 0.291 0.000 1.235 76 P CA -0.418 62.816 63.100 0.223 0.000 0.772 76 P CB 1.841 33.554 31.700 0.022 0.000 0.871 77 V N 4.823 125.045 119.914 0.513 0.000 2.924 77 V HA 0.286 4.413 4.120 0.011 0.000 0.300 77 V C -0.575 175.755 176.094 0.394 0.000 1.227 77 V CA -1.071 61.512 62.300 0.472 0.000 0.954 77 V CB 2.210 34.230 31.823 0.329 0.000 1.055 77 V HN 0.552 nan 8.190 nan 0.000 0.429 78 M N 8.361 128.077 119.600 0.195 0.000 2.246 78 M HA 0.388 4.874 4.480 0.011 0.000 0.350 78 M C -2.293 173.705 176.300 -0.503 0.000 1.406 78 M CA -0.964 54.051 55.300 -0.476 0.000 1.089 78 M CB 1.084 33.359 32.600 -0.542 0.000 1.782 78 M HN 0.488 nan 8.290 nan 0.000 0.457 79 P HA 0.049 nan 4.420 nan 0.000 0.264 79 P C 0.411 177.345 177.300 -0.611 0.000 1.193 79 P CA 0.185 62.792 63.100 -0.822 0.000 0.763 79 P CB 0.575 31.691 31.700 -0.973 0.000 0.810 80 G N 2.434 110.790 108.800 -0.740 0.000 2.442 80 G HA2 -0.326 3.641 3.960 0.011 0.000 0.219 80 G HA3 -0.326 3.641 3.960 0.011 0.000 0.219 80 G C 1.582 176.093 174.900 -0.649 0.000 1.141 80 G CA 0.930 45.246 45.100 -1.308 0.000 0.763 80 G HN 0.682 nan 8.290 nan 0.000 0.554 81 C N -0.065 119.023 119.300 -0.354 0.000 2.410 81 C HA 0.157 4.623 4.460 0.011 0.000 0.281 81 C C 2.677 177.614 174.990 -0.087 0.000 1.318 81 C CA 0.517 59.482 59.018 -0.088 0.000 1.776 81 C CB -1.293 26.429 27.740 -0.030 0.000 1.942 81 C HN 0.311 nan 8.230 nan 0.000 0.508 82 L N 1.271 122.375 121.223 -0.198 0.000 2.179 82 L HA 0.150 4.496 4.340 0.011 0.000 0.208 82 L C 3.031 179.858 176.870 -0.072 0.000 1.096 82 L CA 1.272 56.020 54.840 -0.153 0.000 0.779 82 L CB -0.941 40.921 42.059 -0.329 0.000 0.922 82 L HN 0.538 nan 8.230 nan 0.000 0.443 83 G N 0.263 109.057 108.800 -0.009 0.000 2.408 83 G HA2 -0.248 3.718 3.960 0.011 0.000 0.217 83 G HA3 -0.248 3.718 3.960 0.011 0.000 0.217 83 G C 1.551 176.518 174.900 0.113 0.000 1.150 83 G CA 0.450 45.679 45.100 0.215 0.000 0.776 83 G HN 0.187 nan 8.290 nan 0.000 0.542 84 L N 1.099 122.335 121.223 0.022 0.000 2.017 84 L HA -0.017 4.329 4.340 0.011 0.000 0.208 84 L C 2.165 178.861 176.870 -0.290 0.000 1.073 84 L CA 2.616 57.330 54.840 -0.210 0.000 0.745 84 L CB -0.788 41.113 42.059 -0.263 0.000 0.894 84 L HN 0.261 nan 8.230 nan 0.000 0.432 85 D N -0.816 119.563 120.400 -0.034 0.000 2.144 85 D HA -0.169 4.477 4.640 0.011 0.000 0.199 85 D C 2.169 178.492 176.300 0.038 0.000 0.984 85 D CA 1.298 55.405 54.000 0.178 0.000 0.834 85 D CB -0.022 40.895 40.800 0.194 0.000 0.955 85 D HN 0.476 nan 8.370 nan 0.000 0.465 86 A N -0.000 122.739 122.820 -0.136 0.000 1.940 86 A HA -0.218 4.108 4.320 0.011 0.000 0.219 86 A C 2.261 179.612 177.584 -0.389 0.000 1.176 86 A CA 1.617 53.425 52.037 -0.381 0.000 0.631 86 A CB -0.598 17.889 19.000 -0.855 0.000 0.814 86 A HN 0.311 nan 8.150 nan 0.000 0.446 87 M N -2.099 117.317 119.600 -0.307 0.000 2.099 87 M HA -0.141 4.345 4.480 0.011 0.000 0.262 87 M C 2.195 178.450 176.300 -0.075 0.000 1.067 87 M CA 1.145 56.312 55.300 -0.222 0.000 1.124 87 M CB -0.380 32.086 32.600 -0.223 0.000 1.353 87 M HN 0.630 nan 8.290 nan 0.000 0.410 88 W N 1.399 122.661 121.300 -0.062 0.000 2.335 88 W HA -0.187 4.482 4.660 0.014 0.000 0.311 88 W C 2.487 179.009 176.519 0.006 0.000 1.213 88 W CA 1.142 58.474 57.345 -0.023 0.000 1.274 88 W CB -1.175 28.283 29.460 -0.004 0.000 1.148 88 W HN 0.347 nan 8.180 nan 0.000 0.498 89 Q N -0.070 119.855 119.800 0.209 0.000 2.124 89 Q HA -0.135 4.212 4.340 0.011 0.000 0.202 89 Q C 2.385 178.483 176.000 0.163 0.000 0.977 89 Q CA 1.213 57.103 55.803 0.145 0.000 0.850 89 Q CB -1.028 27.741 28.738 0.051 0.000 0.901 89 Q HN 0.396 nan 8.270 nan 0.000 0.429 90 L N -0.244 121.030 121.223 0.084 0.000 2.141 90 L HA -0.128 4.219 4.340 0.011 0.000 0.209 90 L C 2.388 179.448 176.870 0.318 0.000 1.094 90 L CA 0.446 55.371 54.840 0.141 0.000 0.763 90 L CB -0.358 41.699 42.059 -0.003 0.000 0.908 90 L HN 0.004 nan 8.230 nan 0.000 0.437 91 V N 0.073 120.137 119.914 0.249 0.000 2.295 91 V HA -0.221 3.906 4.120 0.011 0.000 0.246 91 V C 2.606 178.992 176.094 0.487 0.000 1.049 91 V CA 2.073 64.581 62.300 0.348 0.000 1.024 91 V CB -1.276 30.622 31.823 0.124 0.000 0.648 91 V HN 0.565 nan 8.190 nan 0.000 0.447 92 G N -1.082 107.934 108.800 0.359 0.000 2.418 92 G HA2 -0.307 3.660 3.960 0.011 0.000 0.217 92 G HA3 -0.307 3.660 3.960 0.011 0.000 0.217 92 G C 1.581 176.702 174.900 0.369 0.000 1.158 92 G CA 0.935 46.227 45.100 0.320 0.000 0.771 92 G HN 0.471 nan 8.290 nan 0.000 0.545 93 F N 0.135 120.242 119.950 0.261 0.000 2.134 93 F HA -0.075 4.458 4.527 0.010 0.000 0.299 93 F C 2.328 178.361 175.800 0.389 0.000 1.097 93 F CA 1.520 59.692 58.000 0.287 0.000 1.264 93 F CB -0.258 38.842 39.000 0.166 0.000 1.001 93 F HN 0.211 nan 8.300 nan 0.000 0.479 94 Y N 0.566 121.106 120.300 0.400 0.000 2.181 94 Y HA -0.229 4.327 4.550 0.010 0.000 0.288 94 Y C 2.046 178.051 175.900 0.175 0.000 1.146 94 Y CA 1.951 60.224 58.100 0.288 0.000 1.164 94 Y CB -0.448 38.187 38.460 0.291 0.000 0.982 94 Y HN 0.067 nan 8.280 nan 0.000 0.515 95 L N -0.752 120.662 121.223 0.319 0.000 2.079 95 L HA -0.193 4.153 4.340 0.011 0.000 0.210 95 L C 2.697 179.546 176.870 -0.035 0.000 1.081 95 L CA 1.341 56.259 54.840 0.131 0.000 0.752 95 L CB -1.174 40.999 42.059 0.190 0.000 0.896 95 L HN 0.380 nan 8.230 nan 0.000 0.433 96 G N -0.994 107.797 108.800 -0.015 0.000 2.408 96 G HA2 -0.300 3.667 3.960 0.011 0.000 0.217 96 G HA3 -0.300 3.667 3.960 0.011 0.000 0.217 96 G C 1.279 175.777 174.900 -0.669 0.000 1.150 96 G CA 0.316 45.320 45.100 -0.160 0.000 0.776 96 G HN 0.489 nan 8.290 nan 0.000 0.542 97 W N 1.311 122.112 121.300 -0.830 0.000 2.363 97 W HA 0.019 4.685 4.660 0.009 0.000 0.296 97 W C 2.028 178.133 176.519 -0.690 0.000 1.212 97 W CA 0.964 57.741 57.345 -0.947 0.000 1.260 97 W CB -0.168 28.985 29.460 -0.513 0.000 1.131 97 W HN 0.110 nan 8.180 nan 0.000 0.530 98 L N 0.348 121.236 121.223 -0.558 0.000 2.456 98 L HA 0.096 4.443 4.340 0.011 0.000 0.224 98 L C 2.005 178.590 176.870 -0.475 0.000 1.148 98 L CA 1.180 55.673 54.840 -0.579 0.000 0.825 98 L CB -0.920 40.914 42.059 -0.376 0.000 0.937 98 L HN 0.363 nan 8.230 nan 0.000 0.450 99 G N -0.915 107.607 108.800 -0.465 0.000 2.205 99 G HA2 -0.170 3.796 3.960 0.011 0.000 0.180 99 G HA3 -0.170 3.796 3.960 0.011 0.000 0.180 99 G C 0.515 175.276 174.900 -0.230 0.000 1.004 99 G CA -0.428 44.459 45.100 -0.354 0.000 0.670 99 G HN 0.458 nan 8.290 nan 0.000 0.496 100 G N 0.416 109.098 108.800 -0.196 0.000 2.398 100 G HA2 0.498 4.465 3.960 0.011 0.000 0.246 100 G HA3 0.498 4.465 3.960 0.011 0.000 0.246 100 G C 0.028 174.889 174.900 -0.065 0.000 1.289 100 G CA 0.196 45.234 45.100 -0.104 0.000 0.869 100 G HN 0.536 nan 8.290 nan 0.000 0.543 101 E N 0.516 120.693 120.200 -0.039 0.000 2.214 101 E HA 0.697 5.054 4.350 0.011 0.000 0.274 101 E C 0.457 177.068 176.600 0.018 0.000 0.977 101 E CA -0.194 56.202 56.400 -0.006 0.000 0.827 101 E CB 1.896 31.590 29.700 -0.011 0.000 1.130 101 E HN 0.931 nan 8.360 nan 0.000 0.394 102 G N 1.343 110.169 108.800 0.045 0.000 2.353 102 G HA2 -0.010 3.956 3.960 0.011 0.000 0.424 102 G HA3 -0.010 3.956 3.960 0.011 0.000 0.424 102 G C -1.519 173.438 174.900 0.095 0.000 1.320 102 G CA -1.128 44.014 45.100 0.070 0.000 0.995 102 G HN 0.314 nan 8.290 nan 0.000 0.580 103 K N 0.025 120.502 120.400 0.128 0.000 2.206 103 K HA 0.598 4.924 4.320 0.011 0.000 0.264 103 K C 0.503 177.209 176.600 0.176 0.000 0.967 103 K CA -0.236 56.125 56.287 0.124 0.000 0.844 103 K CB 2.216 34.769 32.500 0.088 0.000 1.099 103 K HN 0.853 nan 8.250 nan 0.000 0.441 104 G N 2.351 111.236 108.800 0.142 0.000 2.415 104 G HA2 0.284 4.250 3.960 0.011 0.000 0.269 104 G HA3 0.284 4.250 3.960 0.011 0.000 0.269 104 G C -0.372 174.603 174.900 0.126 0.000 1.209 104 G CA -0.519 44.675 45.100 0.156 0.000 0.835 104 G HN 0.350 nan 8.290 nan 0.000 0.534 105 R N 0.727 121.320 120.500 0.154 0.000 2.515 105 R HA 0.463 4.809 4.340 0.011 0.000 0.291 105 R C -0.096 176.177 176.300 -0.046 0.000 1.046 105 R CA -0.782 55.342 56.100 0.040 0.000 0.914 105 R CB 1.653 31.984 30.300 0.052 0.000 1.191 105 R HN 0.725 nan 8.270 nan 0.000 0.435 106 A N 3.567 126.228 122.820 -0.265 0.000 2.540 106 A HA 0.178 4.504 4.320 0.011 0.000 0.239 106 A C 1.012 178.323 177.584 -0.456 0.000 1.061 106 A CA 0.173 51.831 52.037 -0.631 0.000 0.758 106 A CB 0.183 18.320 19.000 -1.438 0.000 0.991 106 A HN 0.767 nan 8.150 nan 0.000 0.502 107 L N 1.909 122.939 121.223 -0.321 0.000 2.609 107 L HA 0.435 4.781 4.340 0.011 0.000 0.230 107 L C 1.143 177.950 176.870 -0.104 0.000 1.087 107 L CA 0.671 55.430 54.840 -0.134 0.000 0.874 107 L CB -0.008 42.044 42.059 -0.012 0.000 1.114 107 L HN 1.017 nan 8.230 nan 0.000 0.488 108 G N -0.511 108.237 108.800 -0.088 0.000 2.356 108 G HA2 0.302 4.268 3.960 0.011 0.000 0.288 108 G HA3 0.302 4.268 3.960 0.011 0.000 0.288 108 G C -2.130 173.030 174.900 0.433 0.000 1.302 108 G CA -0.026 45.158 45.100 0.140 0.000 0.887 108 G HN -0.218 nan 8.290 nan 0.000 0.521 109 V N -0.551 119.564 119.914 0.335 0.000 3.147 109 V HA 0.828 4.954 4.120 0.011 0.000 0.299 109 V C 0.890 177.039 176.094 0.091 0.000 1.302 109 V CA 0.828 63.263 62.300 0.225 0.000 1.015 109 V CB 1.778 33.694 31.823 0.156 0.000 1.086 109 V HN 2.152 nan 8.190 nan 0.000 0.437 110 G N 1.997 110.815 108.800 0.030 0.000 2.735 110 G HA2 0.263 4.230 3.960 0.011 0.000 0.192 110 G HA3 0.263 4.230 3.960 0.011 0.000 0.192 110 G C -0.003 174.873 174.900 -0.040 0.000 1.547 110 G CA -0.116 44.983 45.100 -0.002 0.000 1.080 110 G HN 0.926 nan 8.290 nan 0.000 0.569 111 E N -0.814 119.353 120.200 -0.055 0.000 2.417 111 E HA 0.303 4.659 4.350 0.011 0.000 0.261 111 E C -0.822 175.694 176.600 -0.139 0.000 1.000 111 E CA -0.227 56.120 56.400 -0.087 0.000 0.919 111 E CB 0.543 30.202 29.700 -0.069 0.000 0.955 111 E HN 0.028 nan 8.360 nan 0.000 0.455 112 V N 5.551 125.334 119.914 -0.219 0.000 2.448 112 V HA 0.329 4.455 4.120 0.011 0.000 0.295 112 V C -0.416 175.409 176.094 -0.448 0.000 1.025 112 V CA -0.733 61.355 62.300 -0.354 0.000 0.859 112 V CB 1.743 33.266 31.823 -0.500 0.000 0.988 112 V HN 0.628 nan 8.190 nan 0.000 0.431 113 K N 4.487 124.665 120.400 -0.370 0.000 2.323 113 K HA 0.609 4.936 4.320 0.011 0.000 0.259 113 K C -1.593 174.868 176.600 -0.231 0.000 0.947 113 K CA -0.461 55.651 56.287 -0.291 0.000 0.819 113 K CB 1.814 34.253 32.500 -0.100 0.000 1.109 113 K HN 0.425 nan 8.250 nan 0.000 0.429 114 F N 1.851 121.737 119.950 -0.107 0.000 2.334 114 F HA 0.159 4.693 4.527 0.012 0.000 0.367 114 F C 1.433 177.252 175.800 0.031 0.000 1.115 114 F CA -0.980 56.949 58.000 -0.118 0.000 1.116 114 F CB 1.207 40.031 39.000 -0.293 0.000 1.230 114 F HN 0.546 nan 8.300 nan 0.000 0.484 115 T N -1.086 113.644 114.554 0.293 0.000 3.044 115 T HA 0.593 4.950 4.350 0.011 0.000 0.260 115 T C 0.549 175.344 174.700 0.159 0.000 1.019 115 T CA 0.145 62.349 62.100 0.173 0.000 0.921 115 T CB -0.066 68.871 68.868 0.115 0.000 1.053 115 T HN 0.652 nan 8.240 nan 0.000 0.533 116 G N 0.761 109.693 108.800 0.220 0.000 2.663 116 G HA2 0.614 4.581 3.960 0.011 0.000 0.299 116 G HA3 0.614 4.581 3.960 0.011 0.000 0.299 116 G C -2.133 172.880 174.900 0.190 0.000 1.372 116 G CA -1.137 44.053 45.100 0.150 0.000 0.781 116 G HN 0.523 nan 8.290 nan 0.000 0.491 117 Q N -1.116 118.752 119.800 0.113 0.000 2.423 117 Q HA 0.720 5.066 4.340 0.011 0.000 0.278 117 Q C -1.518 174.520 176.000 0.064 0.000 1.097 117 Q CA -1.074 54.797 55.803 0.114 0.000 0.809 117 Q CB 2.885 31.686 28.738 0.104 0.000 1.391 117 Q HN 0.320 nan 8.270 nan 0.000 0.428 118 V N 2.937 122.899 119.914 0.079 0.000 2.333 118 V HA 0.357 4.484 4.120 0.011 0.000 0.274 118 V C -0.202 176.022 176.094 0.217 0.000 1.028 118 V CA -0.426 61.928 62.300 0.090 0.000 0.851 118 V CB 0.518 32.369 31.823 0.045 0.000 1.000 118 V HN 0.608 nan 8.190 nan 0.000 0.456 119 L N 6.198 127.499 121.223 0.130 0.000 2.332 119 L HA 0.471 4.817 4.340 0.011 0.000 0.269 119 L C -1.509 175.282 176.870 -0.131 0.000 1.016 119 L CA -1.954 52.899 54.840 0.021 0.000 0.809 119 L CB 1.919 43.958 42.059 -0.034 0.000 1.280 119 L HN 0.303 nan 8.230 nan 0.000 0.447 120 P HA -0.157 nan 4.420 nan 0.000 0.219 120 P C 0.615 177.787 177.300 -0.214 0.000 1.146 120 P CA 1.140 63.847 63.100 -0.654 0.000 0.808 120 P CB 0.020 31.239 31.700 -0.802 0.000 0.779 121 D N -0.838 119.469 120.400 -0.155 0.000 2.348 121 D HA -0.021 4.625 4.640 0.011 0.000 0.216 121 D C 0.843 177.118 176.300 -0.041 0.000 0.970 121 D CA 0.190 54.141 54.000 -0.082 0.000 0.889 121 D CB -0.398 40.359 40.800 -0.071 0.000 0.912 121 D HN 0.088 nan 8.370 nan 0.000 0.524 122 A N 1.100 123.908 122.820 -0.020 0.000 2.386 122 A HA 0.137 4.464 4.320 0.011 0.000 0.246 122 A C 1.312 178.900 177.584 0.007 0.000 1.089 122 A CA -0.159 51.878 52.037 0.000 0.000 0.790 122 A CB 0.963 19.977 19.000 0.023 0.000 1.042 122 A HN 0.107 nan 8.150 nan 0.000 0.497 123 K N -0.487 119.910 120.400 -0.004 0.000 2.240 123 K HA 0.169 4.496 4.320 0.011 0.000 0.202 123 K C 0.331 176.929 176.600 -0.004 0.000 1.053 123 K CA 0.814 57.100 56.287 -0.002 0.000 0.973 123 K CB 0.117 32.611 32.500 -0.010 0.000 0.924 123 K HN 0.599 nan 8.250 nan 0.000 0.477 124 K N 0.910 121.294 120.400 -0.027 0.000 2.535 124 K HA 0.255 4.582 4.320 0.011 0.000 0.251 124 K C -1.792 174.743 176.600 -0.108 0.000 0.942 124 K CA -0.677 55.579 56.287 -0.052 0.000 0.798 124 K CB 2.393 34.864 32.500 -0.047 0.000 1.267 124 K HN -0.116 nan 8.250 nan 0.000 0.434 125 V N 2.966 122.783 119.914 -0.163 0.000 2.481 125 V HA 0.402 4.528 4.120 0.011 0.000 0.286 125 V C -0.342 175.497 176.094 -0.425 0.000 1.042 125 V CA -0.269 61.836 62.300 -0.324 0.000 0.928 125 V CB 1.781 33.357 31.823 -0.411 0.000 0.986 125 V HN 0.836 nan 8.190 nan 0.000 0.462 126 T N 4.796 119.088 114.554 -0.436 0.000 2.829 126 T HA 0.615 4.972 4.350 0.011 0.000 0.280 126 T C -1.144 173.286 174.700 -0.450 0.000 0.999 126 T CA -0.200 61.690 62.100 -0.351 0.000 0.983 126 T CB 0.846 69.621 68.868 -0.155 0.000 0.968 126 T HN 0.403 nan 8.240 nan 0.000 0.446 127 Y N 1.871 122.130 120.300 -0.068 0.000 2.352 127 Y HA 0.564 5.121 4.550 0.012 0.000 0.339 127 Y C 0.816 176.664 175.900 -0.088 0.000 0.992 127 Y CA -1.095 56.958 58.100 -0.078 0.000 1.100 127 Y CB 1.208 39.619 38.460 -0.081 0.000 1.192 127 Y HN 0.279 nan 8.280 nan 0.000 0.458 128 R N 4.148 124.690 120.500 0.070 0.000 2.439 128 R HA 0.588 4.934 4.340 0.011 0.000 0.310 128 R C -1.473 174.810 176.300 -0.028 0.000 0.955 128 R CA -0.736 55.366 56.100 0.003 0.000 0.853 128 R CB 1.730 32.110 30.300 0.133 0.000 1.171 128 R HN 0.508 nan 8.270 nan 0.000 0.449 129 I N 3.001 123.466 120.570 -0.173 0.000 2.389 129 I HA 0.279 4.456 4.170 0.011 0.000 0.288 129 I C -0.511 175.584 176.117 -0.036 0.000 0.999 129 I CA -0.762 60.460 61.300 -0.130 0.000 1.129 129 I CB 1.580 39.484 38.000 -0.160 0.000 1.288 129 I HN 0.486 nan 8.210 nan 0.000 0.444 130 N N 6.486 125.213 118.700 0.045 0.000 2.511 130 N HA 0.347 5.094 4.740 0.011 0.000 0.249 130 N C -0.693 174.885 175.510 0.114 0.000 0.971 130 N CA -0.383 52.788 53.050 0.201 0.000 0.938 130 N CB 1.547 40.187 38.487 0.255 0.000 1.131 130 N HN 0.260 nan 8.380 nan 0.000 0.505 131 F N 1.518 121.479 119.950 0.018 0.000 2.471 131 F HA 0.111 4.644 4.527 0.011 0.000 0.353 131 F C 1.957 177.761 175.800 0.007 0.000 1.113 131 F CA 0.396 58.377 58.000 -0.031 0.000 1.262 131 F CB 1.243 40.170 39.000 -0.122 0.000 1.146 131 F HN 0.285 nan 8.300 nan 0.000 0.578 132 K N 1.842 122.281 120.400 0.064 0.000 2.387 132 K HA 0.264 4.591 4.320 0.011 0.000 0.197 132 K C -0.001 176.628 176.600 0.050 0.000 1.127 132 K CA 0.150 56.395 56.287 -0.070 0.000 0.950 132 K CB 0.784 33.121 32.500 -0.271 0.000 1.017 132 K HN 0.496 nan 8.250 nan 0.000 0.519 133 R N 1.002 121.584 120.500 0.136 0.000 2.548 133 R HA 0.403 4.749 4.340 0.011 0.000 0.280 133 R C -1.480 174.965 176.300 0.241 0.000 1.061 133 R CA -0.548 55.638 56.100 0.142 0.000 0.915 133 R CB 2.723 33.068 30.300 0.075 0.000 1.210 133 R HN -0.192 nan 8.270 nan 0.000 0.442 134 V N 4.899 124.918 119.914 0.175 0.000 2.443 134 V HA 0.474 4.600 4.120 0.011 0.000 0.293 134 V C -0.375 175.771 176.094 0.088 0.000 1.021 134 V CA -0.571 61.823 62.300 0.157 0.000 0.848 134 V CB 1.738 33.621 31.823 0.100 0.000 0.998 134 V HN 0.620 nan 8.190 nan 0.000 0.424 135 I N 5.868 126.484 120.570 0.075 0.000 2.437 135 I HA 0.378 4.554 4.170 0.011 0.000 0.279 135 I C -0.176 175.948 176.117 0.011 0.000 1.028 135 I CA -0.382 60.938 61.300 0.035 0.000 1.142 135 I CB 1.597 39.613 38.000 0.027 0.000 1.266 135 I HN 0.408 nan 8.210 nan 0.000 0.461 136 M N 6.391 125.990 119.600 -0.001 0.000 2.974 136 M HA 0.377 4.864 4.480 0.011 0.000 0.301 136 M C 0.086 176.370 176.300 -0.026 0.000 1.409 136 M CA 0.385 55.673 55.300 -0.019 0.000 1.515 136 M CB -0.922 31.662 32.600 -0.027 0.000 1.163 136 M HN 0.531 nan 8.290 nan 0.000 0.520 137 R N 0.195 120.674 120.500 -0.035 0.000 3.055 137 R HA 0.428 4.774 4.340 0.011 0.000 0.231 137 R C 1.271 177.540 176.300 -0.053 0.000 1.443 137 R CA -0.871 55.205 56.100 -0.040 0.000 1.063 137 R CB 1.486 31.763 30.300 -0.039 0.000 1.514 137 R HN 0.336 nan 8.270 nan 0.000 0.510 138 K N 0.530 120.899 120.400 -0.051 0.000 2.044 138 K HA -0.139 4.187 4.320 0.011 0.000 0.210 138 K C 0.415 176.958 176.600 -0.094 0.000 1.049 138 K CA 1.417 57.671 56.287 -0.055 0.000 0.927 138 K CB -0.174 32.303 32.500 -0.040 0.000 0.713 138 K HN 0.233 nan 8.250 nan 0.000 0.443 139 L N 2.135 123.274 121.223 -0.140 0.000 2.260 139 L HA 0.302 4.648 4.340 0.011 0.000 0.289 139 L C -0.750 176.018 176.870 -0.171 0.000 1.057 139 L CA -0.089 54.599 54.840 -0.253 0.000 0.811 139 L CB 0.845 42.688 42.059 -0.361 0.000 1.184 139 L HN 0.062 nan 8.230 nan 0.000 0.429 140 I N 6.325 126.807 120.570 -0.148 0.000 2.416 140 I HA 0.252 4.428 4.170 0.011 0.000 0.288 140 I C 0.125 176.209 176.117 -0.055 0.000 1.051 140 I CA 0.259 61.517 61.300 -0.070 0.000 1.375 140 I CB 0.895 38.873 38.000 -0.037 0.000 1.407 140 I HN 0.669 nan 8.210 nan 0.000 0.516 141 M N 5.381 124.979 119.600 -0.004 0.000 2.395 141 M HA 0.633 5.120 4.480 0.011 0.000 0.307 141 M C -0.671 175.705 176.300 0.127 0.000 1.091 141 M CA -0.402 54.917 55.300 0.032 0.000 0.919 141 M CB 2.143 34.741 32.600 -0.003 0.000 1.662 141 M HN 0.610 nan 8.290 nan 0.000 0.440 142 G N 2.939 111.852 108.800 0.189 0.000 2.513 142 G HA2 0.671 4.638 3.960 0.011 0.000 0.317 142 G HA3 0.671 4.638 3.960 0.011 0.000 0.317 142 G C -1.791 173.198 174.900 0.147 0.000 1.277 142 G CA -0.463 44.835 45.100 0.329 0.000 0.955 142 G HN 0.588 nan 8.290 nan 0.000 0.484 143 V N 0.756 120.725 119.914 0.092 0.000 2.540 143 V HA 0.875 5.002 4.120 0.011 0.000 0.302 143 V C 0.186 176.157 176.094 -0.204 0.000 1.035 143 V CA -0.498 61.780 62.300 -0.037 0.000 0.873 143 V CB 1.091 32.913 31.823 -0.001 0.000 0.992 143 V HN 1.274 nan 8.190 nan 0.000 0.428 144 A N 3.177 125.823 122.820 -0.290 0.000 2.606 144 A HA 0.835 5.162 4.320 0.011 0.000 0.293 144 A C -1.701 175.757 177.584 -0.210 0.000 1.082 144 A CA -0.677 51.123 52.037 -0.395 0.000 0.685 144 A CB 1.762 20.253 19.000 -0.849 0.000 1.284 144 A HN 0.659 nan 8.150 nan 0.000 0.408 145 D N -0.101 120.222 120.400 -0.128 0.000 2.181 145 D HA 0.639 5.286 4.640 0.011 0.000 0.248 145 D C 0.156 176.420 176.300 -0.060 0.000 1.020 145 D CA 0.418 54.383 54.000 -0.058 0.000 0.891 145 D CB 1.919 42.741 40.800 0.037 0.000 1.187 145 D HN 0.846 nan 8.370 nan 0.000 0.443 146 G N 0.279 109.048 108.800 -0.052 0.000 2.563 146 G HA2 0.623 4.590 3.960 0.011 0.000 0.302 146 G HA3 0.623 4.590 3.960 0.011 0.000 0.302 146 G C -1.018 173.891 174.900 0.014 0.000 1.301 146 G CA -0.637 44.443 45.100 -0.033 0.000 0.965 146 G HN 0.318 nan 8.290 nan 0.000 0.480 147 E N -0.449 119.776 120.200 0.042 0.000 2.293 147 E HA 0.535 4.892 4.350 0.011 0.000 0.270 147 E C -1.196 175.433 176.600 0.049 0.000 0.879 147 E CA -0.816 55.614 56.400 0.051 0.000 0.756 147 E CB 3.208 32.932 29.700 0.039 0.000 1.208 147 E HN 0.242 nan 8.360 nan 0.000 0.428 148 V N 3.310 123.229 119.914 0.008 0.000 2.448 148 V HA 0.387 4.513 4.120 0.011 0.000 0.295 148 V C -0.779 175.162 176.094 -0.256 0.000 1.025 148 V CA -0.727 61.478 62.300 -0.160 0.000 0.859 148 V CB 1.008 32.655 31.823 -0.294 0.000 0.988 148 V HN 0.454 nan 8.190 nan 0.000 0.431 149 L N 4.973 126.032 121.223 -0.273 0.000 2.334 149 L HA 0.711 5.058 4.340 0.011 0.000 0.273 149 L C -0.305 176.406 176.870 -0.264 0.000 1.013 149 L CA -0.524 54.185 54.840 -0.219 0.000 0.816 149 L CB 1.943 43.919 42.059 -0.137 0.000 1.278 149 L HN 0.446 nan 8.230 nan 0.000 0.431 150 V N 1.872 121.666 119.914 -0.200 0.000 2.487 150 V HA 0.432 4.558 4.120 0.011 0.000 0.298 150 V C -0.785 175.249 176.094 -0.100 0.000 1.028 150 V CA -0.371 61.832 62.300 -0.161 0.000 0.860 150 V CB 1.373 33.108 31.823 -0.146 0.000 0.991 150 V HN 0.851 nan 8.190 nan 0.000 0.427 151 D N 5.010 125.360 120.400 -0.084 0.000 2.737 151 D HA -0.183 4.464 4.640 0.011 0.000 0.233 151 D C 1.135 177.404 176.300 -0.051 0.000 1.155 151 D CA 1.875 55.842 54.000 -0.056 0.000 0.667 151 D CB -1.247 39.528 40.800 -0.041 0.000 1.060 151 D HN 1.635 nan 8.370 nan 0.000 0.427 152 G N -0.558 108.205 108.800 -0.061 0.000 2.176 152 G HA2 -0.338 3.628 3.960 0.011 0.000 0.253 152 G HA3 -0.338 3.628 3.960 0.011 0.000 0.253 152 G C 0.159 175.033 174.900 -0.044 0.000 0.979 152 G CA 0.593 45.665 45.100 -0.047 0.000 0.641 152 G HN 0.742 nan 8.290 nan 0.000 0.530 153 K N 0.173 120.541 120.400 -0.054 0.000 2.292 153 K HA 0.753 5.079 4.320 0.011 0.000 0.257 153 K C -0.132 176.433 176.600 -0.058 0.000 0.940 153 K CA -1.096 55.165 56.287 -0.043 0.000 0.811 153 K CB 2.990 35.471 32.500 -0.032 0.000 1.120 153 K HN 0.076 nan 8.250 nan 0.000 0.428 154 V N 5.289 125.179 119.914 -0.038 0.000 2.485 154 V HA -0.023 4.104 4.120 0.011 0.000 0.287 154 V C 1.204 177.286 176.094 -0.020 0.000 1.022 154 V CA 0.240 62.519 62.300 -0.036 0.000 1.067 154 V CB -0.322 31.498 31.823 -0.005 0.000 0.967 154 V HN 0.925 nan 8.190 nan 0.000 0.479 155 I N 1.530 122.069 120.570 -0.051 0.000 4.244 155 I HA 0.360 4.536 4.170 0.011 0.000 0.318 155 I C -0.121 176.165 176.117 0.281 0.000 1.282 155 I CA 0.102 61.420 61.300 0.031 0.000 1.276 155 I CB 0.530 38.490 38.000 -0.068 0.000 1.183 155 I HN 0.365 nan 8.210 nan 0.000 0.431 156 Y N 2.433 122.776 120.300 0.071 0.000 2.499 156 Y HA 0.716 5.273 4.550 0.012 0.000 0.347 156 Y C 0.122 176.045 175.900 0.038 0.000 0.987 156 Y CA -2.310 55.858 58.100 0.113 0.000 1.044 156 Y CB 1.387 39.975 38.460 0.215 0.000 1.245 156 Y HN 0.036 nan 8.280 nan 0.000 0.461 157 T N -0.850 113.800 114.554 0.161 0.000 2.893 157 T HA 0.961 5.317 4.350 0.011 0.000 0.291 157 T C -0.885 173.801 174.700 -0.023 0.000 1.028 157 T CA -0.912 61.221 62.100 0.055 0.000 0.995 157 T CB 2.054 70.936 68.868 0.023 0.000 1.051 157 T HN 0.940 nan 8.240 nan 0.000 0.470 158 A N 2.180 124.973 122.820 -0.045 0.000 2.381 158 A HA 0.784 5.110 4.320 0.011 0.000 0.299 158 A C 0.040 177.575 177.584 -0.082 0.000 1.049 158 A CA -0.963 51.009 52.037 -0.109 0.000 0.715 158 A CB 1.220 20.114 19.000 -0.177 0.000 1.222 158 A HN 1.188 nan 8.150 nan 0.000 0.428 159 T N -0.085 114.424 114.554 -0.074 0.000 2.824 159 T HA 0.597 4.954 4.350 0.011 0.000 0.280 159 T C -0.540 174.133 174.700 -0.045 0.000 0.995 159 T CA -0.349 61.722 62.100 -0.048 0.000 1.009 159 T CB 1.119 69.968 68.868 -0.031 0.000 0.955 159 T HN 0.643 nan 8.240 nan 0.000 0.452 160 D N 0.847 121.219 120.400 -0.047 0.000 2.716 160 D HA -0.129 4.517 4.640 0.011 0.000 0.239 160 D C -0.159 176.150 176.300 0.015 0.000 1.125 160 D CA 0.335 54.318 54.000 -0.028 0.000 0.681 160 D CB -1.432 39.361 40.800 -0.011 0.000 1.070 160 D HN 0.665 nan 8.370 nan 0.000 0.432 161 L N -0.031 121.185 121.223 -0.012 0.000 2.578 161 L HA -0.031 4.316 4.340 0.011 0.000 0.279 161 L C 1.220 178.180 176.870 0.149 0.000 1.227 161 L CA 1.027 55.925 54.840 0.095 0.000 0.900 161 L CB 0.251 42.278 42.059 -0.053 0.000 1.144 161 L HN -0.128 nan 8.230 nan 0.000 0.496 162 K N 3.325 123.896 120.400 0.285 0.000 2.397 162 K HA 0.735 5.061 4.320 0.011 0.000 0.253 162 K C -1.381 175.289 176.600 0.117 0.000 0.932 162 K CA -0.703 55.673 56.287 0.149 0.000 0.795 162 K CB 2.744 35.300 32.500 0.094 0.000 1.159 162 K HN 0.224 nan 8.250 nan 0.000 0.424 163 V N 1.065 121.040 119.914 0.101 0.000 2.841 163 V HA 0.626 4.753 4.120 0.011 0.000 0.310 163 V C -0.103 176.034 176.094 0.071 0.000 1.090 163 V CA -0.939 61.405 62.300 0.073 0.000 0.930 163 V CB 2.176 34.086 31.823 0.146 0.000 1.014 163 V HN 0.937 nan 8.190 nan 0.000 0.425 164 G N 2.924 111.756 108.800 0.053 0.000 2.448 164 G HA2 0.737 4.704 3.960 0.011 0.000 0.324 164 G HA3 0.737 4.704 3.960 0.011 0.000 0.324 164 G C -1.241 173.663 174.900 0.007 0.000 1.203 164 G CA -0.752 44.318 45.100 -0.049 0.000 0.954 164 G HN 0.605 nan 8.290 nan 0.000 0.480 165 L N 1.387 122.571 121.223 -0.065 0.000 2.265 165 L HA 0.434 4.781 4.340 0.011 0.000 0.289 165 L C -0.853 175.964 176.870 -0.088 0.000 1.033 165 L CA -0.578 54.273 54.840 0.020 0.000 0.814 165 L CB 1.111 43.191 42.059 0.035 0.000 1.203 165 L HN 0.316 nan 8.230 nan 0.000 0.423 166 F N 2.385 122.342 119.950 0.011 0.000 2.408 166 F HA 0.304 4.829 4.527 -0.003 0.000 0.344 166 F C 1.433 177.235 175.800 0.004 0.000 1.112 166 F CA -0.473 57.529 58.000 0.003 0.000 1.096 166 F CB 1.395 40.392 39.000 -0.004 0.000 1.129 166 F HN 0.400 nan 8.300 nan 0.000 0.486 167 K N 0.327 120.816 120.400 0.147 0.000 2.148 167 K HA -0.096 4.230 4.320 0.011 0.000 0.204 167 K C -0.145 176.520 176.600 0.108 0.000 1.050 167 K CA 1.141 57.485 56.287 0.095 0.000 0.942 167 K CB 0.033 32.564 32.500 0.052 0.000 0.724 167 K HN 0.464 nan 8.250 nan 0.000 0.446 168 D N 0.446 120.939 120.400 0.154 0.000 2.890 168 D HA 0.074 4.721 4.640 0.011 0.000 0.233 168 D C -0.803 175.544 176.300 0.078 0.000 1.306 168 D CA -0.439 53.618 54.000 0.095 0.000 0.929 168 D CB 1.450 42.290 40.800 0.066 0.000 1.512 168 D HN 0.061 nan 8.370 nan 0.000 0.568 169 T N 0.000 114.542 114.554 -0.020 0.000 3.816 169 T HA 0.000 4.357 4.350 0.011 0.000 0.228 169 T CA 0.000 62.003 62.100 -0.161 0.000 1.349 169 T CB 0.000 68.746 68.868 -0.203 0.000 0.612 169 T HN 0.000 nan 8.240 nan 0.000 0.658