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 1okj_1_D DATA FIRST_RESID -2 DATA SEQUENCE AGLRILAIDT ATEACSVALW NDGTVNAHFE LCPREHTQRI LPMVQDILTT DATA SEQUENCE SGTSLTDINA LAYGRGPGSF TGVRIGIGIA QGLALGAELP MIGVSTLMTM DATA SEQUENCE AQGAWRKNGA TRVLAAIDAR MGEVYWAEYQ RDENGIWHGE ETEAVLKPEI DATA SEQUENCE VHERMQQLSG EWVTVGTGWQ AWPDLGKESG LVLRDGEVLL PAAEDMLPIA DATA SEQUENCE CQMFAEGKTV AVEHAEPVYL R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.601 177.584 0.028 0.000 1.274 -2 A CA 0.000 52.048 52.037 0.018 0.000 0.836 -2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 -1 G N -0.119 108.705 108.800 0.040 0.000 2.322 -1 G HA2 0.544 4.504 3.960 0.000 0.000 0.295 -1 G HA3 0.544 4.504 3.960 0.000 0.000 0.295 -1 G C -1.374 173.577 174.900 0.084 0.000 1.369 -1 G CA -0.714 44.427 45.100 0.067 0.000 0.821 -1 G HN 1.288 nan 8.290 nan 0.000 0.536 0 L N 0.800 122.111 121.223 0.146 0.000 2.477 0 L HA 0.406 4.746 4.340 0.000 0.000 0.272 0 L C 0.126 177.123 176.870 0.212 0.000 1.157 0 L CA 0.077 55.007 54.840 0.149 0.000 0.889 0 L CB 0.118 42.299 42.059 0.204 0.000 1.158 0 L HN 0.455 nan 8.230 nan 0.000 0.473 1 R N 6.568 127.113 120.500 0.075 0.000 2.451 1 R HA 0.597 4.937 4.340 0.000 0.000 0.307 1 R C -1.224 175.084 176.300 0.015 0.000 0.965 1 R CA -0.623 55.531 56.100 0.090 0.000 0.865 1 R CB 1.917 32.228 30.300 0.018 0.000 1.174 1 R HN 0.545 nan 8.270 nan 0.000 0.455 2 I N 3.881 124.507 120.570 0.095 0.000 2.533 2 I HA 0.292 4.462 4.170 0.000 0.000 0.290 2 I C -1.064 175.086 176.117 0.055 0.000 1.056 2 I CA -1.156 60.145 61.300 0.002 0.000 1.057 2 I CB 2.262 40.219 38.000 -0.072 0.000 1.240 2 I HN 0.313 nan 8.210 nan 0.000 0.423 3 L N 6.514 127.751 121.223 0.024 0.000 2.296 3 L HA 0.834 5.174 4.340 0.000 0.000 0.286 3 L C -0.273 176.622 176.870 0.042 0.000 1.023 3 L CA 0.015 54.880 54.840 0.043 0.000 0.812 3 L CB 1.356 43.437 42.059 0.035 0.000 1.223 3 L HN 0.696 nan 8.230 nan 0.000 0.421 4 A N 6.308 129.160 122.820 0.054 0.000 2.340 4 A HA 0.872 5.192 4.320 0.000 0.000 0.331 4 A C -0.873 176.750 177.584 0.065 0.000 1.140 4 A CA -0.530 51.538 52.037 0.051 0.000 0.801 4 A CB 0.793 19.820 19.000 0.045 0.000 1.234 4 A HN 0.693 nan 8.150 nan 0.000 0.469 5 I N 1.073 121.685 120.570 0.070 0.000 2.656 5 I HA 0.397 4.567 4.170 0.000 0.000 0.292 5 I C -1.591 174.568 176.117 0.071 0.000 1.144 5 I CA -0.435 60.907 61.300 0.070 0.000 1.038 5 I CB 2.617 40.658 38.000 0.068 0.000 1.244 5 I HN 0.756 nan 8.210 nan 0.000 0.420 6 D N 2.847 123.280 120.400 0.055 0.000 2.970 6 D HA 0.418 5.058 4.640 0.000 0.000 0.230 6 D C -0.165 176.146 176.300 0.019 0.000 1.276 6 D CA -0.254 53.774 54.000 0.046 0.000 0.910 6 D CB 1.745 42.578 40.800 0.055 0.000 1.590 6 D HN 0.604 nan 8.370 nan 0.000 0.551 7 T N 0.524 115.085 114.554 0.013 0.000 3.399 7 T HA 0.428 4.778 4.350 0.000 0.000 0.305 7 T C 1.374 176.074 174.700 0.001 0.000 0.983 7 T CA 0.299 62.397 62.100 -0.005 0.000 0.967 7 T CB 0.415 69.278 68.868 -0.009 0.000 1.186 7 T HN 0.271 nan 8.240 nan 0.000 0.504 8 A N 2.050 124.877 122.820 0.011 0.000 1.972 8 A HA 0.272 4.592 4.320 0.000 0.000 0.219 8 A C 1.729 179.334 177.584 0.036 0.000 1.169 8 A CA 1.595 53.640 52.037 0.013 0.000 0.635 8 A CB -0.706 18.299 19.000 0.009 0.000 0.810 8 A HN 0.831 nan 8.150 nan 0.000 0.446 9 T N -5.074 109.504 114.554 0.039 0.000 2.633 9 T HA 0.407 4.757 4.350 0.000 0.000 0.262 9 T C 0.775 175.490 174.700 0.025 0.000 0.920 9 T CA 0.202 62.336 62.100 0.055 0.000 1.062 9 T CB 0.982 69.899 68.868 0.082 0.000 1.390 9 T HN 0.129 nan 8.240 nan 0.000 0.549 10 E N 0.279 120.495 120.200 0.027 0.000 2.153 10 E HA 0.071 4.421 4.350 0.000 0.000 0.194 10 E C 1.008 177.572 176.600 -0.060 0.000 0.988 10 E CA 0.611 57.006 56.400 -0.008 0.000 0.811 10 E CB -0.424 29.281 29.700 0.009 0.000 0.746 10 E HN 0.760 nan 8.360 nan 0.000 0.466 11 A N 0.328 123.115 122.820 -0.055 0.000 2.445 11 A HA 0.176 4.496 4.320 0.000 0.000 0.242 11 A C -0.371 177.085 177.584 -0.213 0.000 1.075 11 A CA -0.059 51.849 52.037 -0.215 0.000 0.777 11 A CB 0.671 19.638 19.000 -0.055 0.000 1.013 11 A HN 0.369 nan 8.150 nan 0.000 0.493 12 C N 2.987 122.074 119.300 -0.354 0.000 2.478 12 C HA 0.744 5.204 4.460 0.000 0.000 0.334 12 C C 0.011 174.866 174.990 -0.224 0.000 1.106 12 C CA 0.231 59.127 59.018 -0.204 0.000 1.363 12 C CB -0.646 26.998 27.740 -0.159 0.000 1.941 12 C HN 1.300 nan 8.230 nan 0.000 0.436 13 S N 4.175 119.824 115.700 -0.086 0.000 2.651 13 S HA 0.940 5.410 4.470 0.000 0.000 0.279 13 S C -1.402 173.247 174.600 0.081 0.000 1.148 13 S CA -0.633 57.581 58.200 0.022 0.000 0.837 13 S CB 1.747 65.049 63.200 0.169 0.000 1.138 13 S HN 0.828 nan 8.310 nan 0.000 0.478 14 V N 0.154 120.146 119.914 0.129 0.000 2.932 14 V HA 0.926 5.046 4.120 0.000 0.000 0.307 14 V C -0.376 175.791 176.094 0.123 0.000 1.147 14 V CA -0.223 62.148 62.300 0.118 0.000 0.951 14 V CB 1.477 33.370 31.823 0.117 0.000 1.031 14 V HN 1.508 nan 8.190 nan 0.000 0.426 15 A N 3.507 126.385 122.820 0.096 0.000 2.515 15 A HA 0.970 5.290 4.320 0.000 0.000 0.298 15 A C -1.936 175.696 177.584 0.079 0.000 1.059 15 A CA -0.566 51.521 52.037 0.082 0.000 0.698 15 A CB 1.973 21.031 19.000 0.098 0.000 1.289 15 A HN 1.108 nan 8.150 nan 0.000 0.404 16 L N 1.876 123.141 121.223 0.069 0.000 2.409 16 L HA 0.657 4.997 4.340 0.000 0.000 0.272 16 L C -1.240 175.699 176.870 0.115 0.000 0.980 16 L CA -0.316 54.571 54.840 0.079 0.000 0.826 16 L CB 1.526 43.603 42.059 0.030 0.000 1.268 16 L HN 0.805 nan 8.230 nan 0.000 0.407 17 W N 6.847 128.130 121.300 -0.028 0.000 2.316 17 W HA 0.404 5.064 4.660 -0.000 0.000 0.308 17 W C -1.287 175.211 176.519 -0.035 0.000 1.106 17 W CA -0.590 56.739 57.345 -0.027 0.000 1.262 17 W CB 1.272 30.715 29.460 -0.028 0.000 1.233 17 W HN 0.817 nan 8.180 nan 0.000 0.447 18 N N 5.398 123.857 118.700 -0.400 0.000 2.576 18 N HA 0.081 4.821 4.740 0.000 0.000 0.269 18 N C -1.100 174.155 175.510 -0.426 0.000 1.058 18 N CA -0.345 52.537 53.050 -0.281 0.000 0.860 18 N CB 0.402 38.796 38.487 -0.154 0.000 1.249 18 N HN 0.346 nan 8.380 nan 0.000 0.525 19 D N 3.417 123.620 120.400 -0.328 0.000 2.735 19 D HA -0.160 4.480 4.640 0.000 0.000 0.235 19 D C 1.170 177.222 176.300 -0.413 0.000 1.175 19 D CA 2.025 55.885 54.000 -0.235 0.000 0.683 19 D CB -1.149 39.574 40.800 -0.129 0.000 1.008 19 D HN 1.019 nan 8.370 nan 0.000 0.416 20 G N -1.422 106.875 108.800 -0.838 0.000 2.267 20 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 20 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 20 G C 0.640 174.946 174.900 -0.990 0.000 0.998 20 G CA 0.535 45.098 45.100 -0.894 0.000 0.620 20 G HN 0.607 nan 8.290 nan 0.000 0.529 21 T N 0.781 114.847 114.554 -0.814 0.000 2.875 21 T HA 0.586 4.936 4.350 0.000 0.000 0.284 21 T C 0.022 174.445 174.700 -0.463 0.000 0.995 21 T CA -0.192 61.610 62.100 -0.496 0.000 1.060 21 T CB 2.461 71.151 68.868 -0.296 0.000 0.967 21 T HN 0.482 nan 8.240 nan 0.000 0.476 22 V N 3.696 123.473 119.914 -0.228 0.000 2.417 22 V HA 0.460 4.580 4.120 0.000 0.000 0.291 22 V C -0.207 175.850 176.094 -0.062 0.000 1.024 22 V CA -0.876 61.382 62.300 -0.069 0.000 0.861 22 V CB 1.588 33.443 31.823 0.053 0.000 0.985 22 V HN 0.761 nan 8.190 nan 0.000 0.436 23 N N 3.032 121.702 118.700 -0.049 0.000 2.442 23 N HA 0.772 5.512 4.740 0.000 0.000 0.274 23 N C -0.654 174.813 175.510 -0.072 0.000 1.002 23 N CA -0.035 52.966 53.050 -0.082 0.000 0.910 23 N CB 1.784 40.216 38.487 -0.090 0.000 1.244 23 N HN 0.946 nan 8.380 nan 0.000 0.492 24 A N 2.335 125.093 122.820 -0.103 0.000 2.469 24 A HA 0.696 5.016 4.320 0.000 0.000 0.299 24 A C -1.366 176.152 177.584 -0.111 0.000 1.098 24 A CA -0.459 51.548 52.037 -0.051 0.000 0.737 24 A CB 1.013 20.035 19.000 0.037 0.000 1.312 24 A HN 0.826 nan 8.150 nan 0.000 0.414 25 H N -0.759 118.373 119.070 0.104 0.000 2.759 25 H HA 0.584 5.140 4.556 0.000 0.000 0.354 25 H C -1.900 173.537 175.328 0.182 0.000 1.074 25 H CA -0.246 55.869 56.048 0.111 0.000 1.226 25 H CB 2.094 31.895 29.762 0.064 0.000 1.648 25 H HN 0.642 nan 8.280 nan 0.000 0.529 26 F N 2.424 122.470 119.950 0.159 0.000 2.573 26 F HA 0.438 4.965 4.527 0.000 0.000 0.316 26 F C -1.297 174.540 175.800 0.061 0.000 1.148 26 F CA -0.193 57.860 58.000 0.088 0.000 0.940 26 F CB 1.479 40.519 39.000 0.066 0.000 1.214 26 F HN 0.531 nan 8.300 nan 0.000 0.448 27 E N 5.083 124.947 120.200 -0.560 0.000 2.433 27 E HA 0.503 4.853 4.350 0.000 0.000 0.278 27 E C -1.611 174.669 176.600 -0.533 0.000 0.976 27 E CA -1.035 55.142 56.400 -0.372 0.000 0.793 27 E CB 2.911 32.508 29.700 -0.172 0.000 1.311 27 E HN 0.548 nan 8.360 nan 0.000 0.460 28 L N 1.113 122.175 121.223 -0.269 0.000 2.295 28 L HA 0.445 4.785 4.340 0.000 0.000 0.285 28 L C -0.683 176.103 176.870 -0.140 0.000 1.035 28 L CA -0.743 53.980 54.840 -0.195 0.000 0.806 28 L CB 1.091 43.107 42.059 -0.071 0.000 1.214 28 L HN 0.575 nan 8.230 nan 0.000 0.426 29 C N 3.545 122.767 119.300 -0.130 0.000 2.955 29 C HA 0.229 4.689 4.460 0.000 0.000 0.262 29 C C -0.738 174.186 174.990 -0.111 0.000 1.279 29 C CA -0.924 58.025 59.018 -0.115 0.000 1.615 29 C CB -0.043 27.641 27.740 -0.093 0.000 1.755 29 C HN 0.631 nan 8.230 nan 0.000 0.452 30 P HA -0.169 nan 4.420 nan 0.000 0.220 30 P C 1.633 178.857 177.300 -0.126 0.000 1.148 30 P CA 1.311 64.357 63.100 -0.089 0.000 0.803 30 P CB 0.142 31.800 31.700 -0.070 0.000 0.782 31 R N 1.062 121.423 120.500 -0.232 0.000 2.189 31 R HA -0.049 4.292 4.340 0.000 0.000 0.218 31 R C 1.063 177.190 176.300 -0.287 0.000 1.074 31 R CA 0.985 56.851 56.100 -0.390 0.000 0.991 31 R CB -1.392 28.364 30.300 -0.906 0.000 0.883 31 R HN 0.191 nan 8.270 nan 0.000 0.457 32 E N 0.251 120.346 120.200 -0.175 0.000 3.057 32 E HA -0.177 4.173 4.350 0.000 0.000 0.296 32 E C -1.090 175.555 176.600 0.075 0.000 0.943 32 E CA 0.336 56.716 56.400 -0.033 0.000 0.965 32 E CB -1.708 27.998 29.700 0.010 0.000 1.485 32 E HN 0.739 nan 8.360 nan 0.000 0.417 33 H N 0.652 119.710 119.070 -0.020 0.000 3.198 33 H HA 0.056 4.612 4.556 -0.000 0.000 0.255 33 H C 1.849 177.160 175.328 -0.029 0.000 1.729 33 H CA 0.301 56.336 56.048 -0.022 0.000 1.495 33 H CB 0.285 30.033 29.762 -0.023 0.000 1.807 33 H HN 0.295 nan 8.280 nan 0.000 0.554 34 T N -0.863 113.743 114.554 0.086 0.000 2.969 34 T HA -0.307 4.043 4.350 0.000 0.000 0.271 34 T C 1.864 176.575 174.700 0.018 0.000 1.127 34 T CA 1.375 63.493 62.100 0.030 0.000 1.102 34 T CB -0.005 68.871 68.868 0.013 0.000 0.855 34 T HN 0.717 nan 8.240 nan 0.000 0.536 35 Q N 0.864 120.677 119.800 0.022 0.000 2.181 35 Q HA -0.179 4.161 4.340 0.000 0.000 0.205 35 Q C 2.431 178.428 176.000 -0.005 0.000 0.980 35 Q CA 1.403 57.203 55.803 -0.006 0.000 0.862 35 Q CB -0.519 28.198 28.738 -0.035 0.000 0.905 35 Q HN 0.461 nan 8.270 nan 0.000 0.429 36 R N 0.212 120.717 120.500 0.008 0.000 2.249 36 R HA -0.069 4.271 4.340 0.000 0.000 0.230 36 R C 1.965 178.248 176.300 -0.028 0.000 1.121 36 R CA 0.977 57.069 56.100 -0.014 0.000 0.997 36 R CB -0.104 30.186 30.300 -0.016 0.000 0.867 36 R HN 0.356 nan 8.270 nan 0.000 0.465 37 I N 0.524 121.084 120.570 -0.016 0.000 2.226 37 I HA -0.283 3.887 4.170 0.000 0.000 0.245 37 I C 1.955 178.070 176.117 -0.003 0.000 1.100 37 I CA 1.400 62.695 61.300 -0.009 0.000 1.374 37 I CB -0.883 37.115 38.000 -0.002 0.000 1.057 37 I HN 0.268 nan 8.210 nan 0.000 0.413 38 L N 0.559 121.778 121.223 -0.007 0.000 1.990 38 L HA -0.200 4.140 4.340 0.000 0.000 0.213 38 L C -0.179 176.689 176.870 -0.004 0.000 1.072 38 L CA 1.878 56.716 54.840 -0.004 0.000 0.755 38 L CB -2.255 39.799 42.059 -0.009 0.000 0.889 38 L HN 0.178 nan 8.230 nan 0.000 0.432 39 P HA -0.152 nan 4.420 nan 0.000 0.217 39 P C 1.879 179.163 177.300 -0.026 0.000 1.150 39 P CA 1.433 64.518 63.100 -0.025 0.000 0.832 39 P CB 0.012 31.686 31.700 -0.044 0.000 0.787 40 M N -1.281 118.296 119.600 -0.038 0.000 2.086 40 M HA -0.144 4.336 4.480 0.000 0.000 0.261 40 M C 1.960 178.328 176.300 0.113 0.000 1.067 40 M CA 1.684 56.983 55.300 -0.002 0.000 1.116 40 M CB -0.987 31.619 32.600 0.009 0.000 1.348 40 M HN -0.190 nan 8.290 nan 0.000 0.407 41 V N 0.515 120.469 119.914 0.067 0.000 2.287 41 V HA -0.305 3.815 4.120 0.000 0.000 0.248 41 V C 2.245 178.375 176.094 0.059 0.000 1.053 41 V CA 1.922 64.261 62.300 0.065 0.000 1.027 41 V CB -0.879 30.968 31.823 0.040 0.000 0.646 41 V HN 0.539 nan 8.190 nan 0.000 0.447 42 Q N -0.399 119.426 119.800 0.043 0.000 2.050 42 Q HA -0.281 4.059 4.340 0.000 0.000 0.202 42 Q C 2.106 178.138 176.000 0.052 0.000 0.980 42 Q CA 2.053 57.878 55.803 0.036 0.000 0.840 42 Q CB -0.343 28.407 28.738 0.020 0.000 0.898 42 Q HN 0.704 nan 8.270 nan 0.000 0.424 43 D N 0.616 121.062 120.400 0.077 0.000 2.123 43 D HA -0.156 4.484 4.640 0.000 0.000 0.196 43 D C 1.707 178.078 176.300 0.119 0.000 0.992 43 D CA 1.086 55.156 54.000 0.116 0.000 0.833 43 D CB -0.027 40.888 40.800 0.192 0.000 0.954 43 D HN 0.171 nan 8.370 nan 0.000 0.455 44 I N -0.048 120.601 120.570 0.131 0.000 2.179 44 I HA -0.233 3.937 4.170 0.000 0.000 0.242 44 I C 2.296 178.428 176.117 0.026 0.000 1.088 44 I CA 0.667 62.000 61.300 0.054 0.000 1.357 44 I CB -0.228 37.805 38.000 0.056 0.000 1.051 44 I HN 0.144 nan 8.210 nan 0.000 0.409 45 L N -0.068 121.175 121.223 0.033 0.000 2.046 45 L HA -0.202 4.138 4.340 0.000 0.000 0.208 45 L C 2.639 179.516 176.870 0.012 0.000 1.077 45 L CA 1.507 56.358 54.840 0.018 0.000 0.747 45 L CB -0.987 41.083 42.059 0.019 0.000 0.896 45 L HN 0.259 nan 8.230 nan 0.000 0.432 46 T N -1.001 113.564 114.554 0.019 0.000 2.643 46 T HA -0.187 4.163 4.350 0.000 0.000 0.264 46 T C 1.911 176.616 174.700 0.008 0.000 1.045 46 T CA 2.020 64.128 62.100 0.015 0.000 1.155 46 T CB -0.332 68.549 68.868 0.022 0.000 0.863 46 T HN 0.341 nan 8.240 nan 0.000 0.420 47 T N 2.453 117.014 114.554 0.011 0.000 2.635 47 T HA -0.157 4.193 4.350 0.000 0.000 0.267 47 T C 2.331 177.021 174.700 -0.017 0.000 1.040 47 T CA 1.910 64.009 62.100 -0.002 0.000 1.156 47 T CB -0.601 68.263 68.868 -0.006 0.000 0.863 47 T HN 0.601 nan 8.240 nan 0.000 0.430 48 S N 0.505 116.191 115.700 -0.023 0.000 2.555 48 S HA 0.262 4.732 4.470 0.000 0.000 0.230 48 S C 1.862 176.445 174.600 -0.028 0.000 0.978 48 S CA 0.737 58.916 58.200 -0.035 0.000 0.934 48 S CB -0.548 62.626 63.200 -0.044 0.000 0.766 48 S HN 0.857 nan 8.310 nan 0.000 0.533 49 G N 0.759 109.549 108.800 -0.016 0.000 2.168 49 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 49 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 49 G C 0.083 174.976 174.900 -0.012 0.000 0.997 49 G CA 0.452 45.545 45.100 -0.013 0.000 0.708 49 G HN 0.632 nan 8.290 nan 0.000 0.520 50 T N 0.837 115.384 114.554 -0.012 0.000 2.780 50 T HA 0.520 4.870 4.350 0.000 0.000 0.294 50 T C 0.480 175.179 174.700 -0.002 0.000 0.949 50 T CA 0.564 62.659 62.100 -0.009 0.000 1.074 50 T CB 1.663 70.525 68.868 -0.011 0.000 0.910 50 T HN 0.535 nan 8.240 nan 0.000 0.501 51 S N 2.792 118.491 115.700 -0.002 0.000 2.513 51 S HA 0.214 4.684 4.470 0.000 0.000 0.276 51 S C 1.328 175.930 174.600 0.003 0.000 1.254 51 S CA -0.893 57.308 58.200 0.001 0.000 1.053 51 S CB 0.349 63.550 63.200 0.001 0.000 0.958 51 S HN 0.604 nan 8.310 nan 0.000 0.491 52 L N 5.600 126.826 121.223 0.005 0.000 2.021 52 L HA -0.091 4.249 4.340 0.000 0.000 0.215 52 L C 2.474 179.347 176.870 0.005 0.000 1.074 52 L CA 2.322 57.166 54.840 0.006 0.000 0.760 52 L CB -1.414 40.650 42.059 0.008 0.000 0.889 52 L HN 0.858 nan 8.230 nan 0.000 0.433 53 T N -0.618 113.940 114.554 0.005 0.000 2.946 53 T HA -0.137 4.213 4.350 0.000 0.000 0.271 53 T C 0.958 175.662 174.700 0.006 0.000 1.104 53 T CA 1.406 63.510 62.100 0.006 0.000 1.114 53 T CB -0.351 68.521 68.868 0.007 0.000 0.867 53 T HN 0.415 nan 8.240 nan 0.000 0.513 54 D N 0.263 120.664 120.400 0.003 0.000 2.340 54 D HA 0.244 4.884 4.640 0.000 0.000 0.217 54 D C 0.508 176.804 176.300 -0.005 0.000 1.081 54 D CA -0.026 53.975 54.000 0.002 0.000 0.842 54 D CB 0.264 41.065 40.800 0.002 0.000 0.934 54 D HN 0.407 nan 8.370 nan 0.000 0.511 55 I N 1.119 121.682 120.570 -0.011 0.000 2.662 55 I HA 0.036 4.206 4.170 0.000 0.000 0.291 55 I C 1.526 177.608 176.117 -0.058 0.000 1.046 55 I CA -0.346 60.937 61.300 -0.030 0.000 1.361 55 I CB 0.967 38.955 38.000 -0.021 0.000 1.429 55 I HN -0.208 nan 8.210 nan 0.000 0.558 56 N N 3.239 121.857 118.700 -0.137 0.000 2.395 56 N HA 0.170 4.910 4.740 0.000 0.000 0.175 56 N C -0.069 175.271 175.510 -0.283 0.000 1.029 56 N CA 0.353 53.255 53.050 -0.247 0.000 0.897 56 N CB 0.766 38.941 38.487 -0.521 0.000 0.991 56 N HN 0.658 nan 8.380 nan 0.000 0.441 57 A N 0.183 122.864 122.820 -0.233 0.000 2.597 57 A HA 0.542 4.862 4.320 0.000 0.000 0.292 57 A C -1.941 175.609 177.584 -0.057 0.000 1.057 57 A CA -0.595 51.367 52.037 -0.125 0.000 0.674 57 A CB 0.917 19.812 19.000 -0.176 0.000 1.278 57 A HN 0.082 nan 8.150 nan 0.000 0.416 58 L N 1.614 122.843 121.223 0.011 0.000 2.342 58 L HA 0.749 5.089 4.340 0.000 0.000 0.276 58 L C 0.173 177.086 176.870 0.073 0.000 0.997 58 L CA -0.572 54.294 54.840 0.043 0.000 0.838 58 L CB 1.244 43.342 42.059 0.065 0.000 1.224 58 L HN 1.095 nan 8.230 nan 0.000 0.416 59 A N 4.462 127.301 122.820 0.032 0.000 2.310 59 A HA 0.627 4.947 4.320 0.000 0.000 0.299 59 A C -1.249 176.360 177.584 0.042 0.000 1.147 59 A CA -0.311 51.709 52.037 -0.028 0.000 0.818 59 A CB 0.607 19.564 19.000 -0.071 0.000 1.096 59 A HN 0.708 nan 8.150 nan 0.000 0.495 60 Y N -0.526 119.769 120.300 -0.008 0.000 2.570 60 Y HA 0.727 5.277 4.550 0.000 0.000 0.345 60 Y C 0.361 176.245 175.900 -0.025 0.000 1.014 60 Y CA -1.281 56.810 58.100 -0.016 0.000 1.063 60 Y CB 1.019 39.467 38.460 -0.020 0.000 1.272 60 Y HN 0.702 nan 8.280 nan 0.000 0.477 61 G N 2.203 111.102 108.800 0.165 0.000 2.394 61 G HA2 0.309 4.269 3.960 0.000 0.000 0.298 61 G HA3 0.309 4.269 3.960 0.000 0.000 0.298 61 G C 0.432 175.420 174.900 0.147 0.000 1.087 61 G CA -0.867 44.275 45.100 0.069 0.000 1.035 61 G HN 0.932 nan 8.290 nan 0.000 0.420 62 R N 2.533 123.083 120.500 0.083 0.000 2.313 62 R HA 0.373 4.713 4.340 0.000 0.000 0.199 62 R C 1.052 177.330 176.300 -0.036 0.000 0.958 62 R CA 0.413 56.584 56.100 0.118 0.000 1.047 62 R CB -0.115 30.233 30.300 0.081 0.000 0.955 62 R HN 0.958 nan 8.270 nan 0.000 0.481 63 G N 1.105 109.869 108.800 -0.061 0.000 2.582 63 G HA2 -0.204 3.756 3.960 0.000 0.000 0.222 63 G HA3 -0.204 3.756 3.960 0.000 0.000 0.222 63 G C -2.709 172.094 174.900 -0.161 0.000 1.311 63 G CA -0.484 44.540 45.100 -0.126 0.000 0.915 63 G HN 0.186 nan 8.290 nan 0.000 0.528 64 P HA 0.515 nan 4.420 nan 0.000 0.273 64 P C 0.751 177.838 177.300 -0.354 0.000 1.250 64 P CA 1.385 64.154 63.100 -0.552 0.000 0.793 64 P CB 1.355 32.325 31.700 -1.217 0.000 1.011 65 G N -0.439 108.222 108.800 -0.233 0.000 2.513 65 G HA2 0.109 4.069 3.960 0.000 0.000 0.182 65 G HA3 0.109 4.069 3.960 0.000 0.000 0.182 65 G C -0.857 174.174 174.900 0.219 0.000 1.190 65 G CA -0.121 45.057 45.100 0.130 0.000 0.987 65 G HN 0.597 nan 8.290 nan 0.000 0.479 66 S N -0.132 115.658 115.700 0.151 0.000 2.516 66 S HA 0.316 4.786 4.470 0.000 0.000 0.282 66 S C 1.255 175.940 174.600 0.141 0.000 1.286 66 S CA 0.397 58.691 58.200 0.157 0.000 1.066 66 S CB 0.068 63.329 63.200 0.101 0.000 0.884 66 S HN 0.981 nan 8.310 nan 0.000 0.491 67 F N 4.863 124.859 119.950 0.077 0.000 2.046 67 F HA -0.114 4.413 4.527 -0.000 0.000 0.297 67 F C 2.361 178.182 175.800 0.037 0.000 1.123 67 F CA 2.564 60.600 58.000 0.059 0.000 1.199 67 F CB -1.010 38.033 39.000 0.072 0.000 0.972 67 F HN 0.673 nan 8.300 nan 0.000 0.474 68 T N -0.162 114.461 114.554 0.115 0.000 2.812 68 T HA -0.037 4.313 4.350 0.000 0.000 0.264 68 T C 2.146 176.816 174.700 -0.050 0.000 1.042 68 T CA 1.198 63.303 62.100 0.008 0.000 1.140 68 T CB -1.192 67.758 68.868 0.137 0.000 0.870 68 T HN 0.466 nan 8.240 nan 0.000 0.445 69 G N 1.351 110.150 108.800 -0.003 0.000 2.446 69 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 69 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 69 G C 1.689 176.559 174.900 -0.049 0.000 1.168 69 G CA 0.988 46.081 45.100 -0.012 0.000 0.771 69 G HN 0.435 nan 8.290 nan 0.000 0.551 70 V N 0.558 120.425 119.914 -0.078 0.000 2.343 70 V HA -0.153 3.967 4.120 0.000 0.000 0.247 70 V C 2.910 178.919 176.094 -0.141 0.000 1.051 70 V CA 2.083 64.324 62.300 -0.098 0.000 1.036 70 V CB -0.467 31.281 31.823 -0.125 0.000 0.654 70 V HN 0.297 nan 8.190 nan 0.000 0.451 71 R N -0.461 119.912 120.500 -0.213 0.000 2.115 71 R HA 0.035 4.375 4.340 0.000 0.000 0.226 71 R C 2.209 178.421 176.300 -0.146 0.000 1.100 71 R CA 1.216 57.185 56.100 -0.219 0.000 0.980 71 R CB -0.292 29.819 30.300 -0.315 0.000 0.875 71 R HN 0.450 nan 8.270 nan 0.000 0.445 72 I N -0.273 120.233 120.570 -0.107 0.000 2.202 72 I HA -0.154 4.016 4.170 0.000 0.000 0.242 72 I C 2.511 178.590 176.117 -0.063 0.000 1.091 72 I CA 1.457 62.716 61.300 -0.068 0.000 1.368 72 I CB -0.662 37.316 38.000 -0.037 0.000 1.058 72 I HN 0.295 nan 8.210 nan 0.000 0.410 73 G N 1.235 110.002 108.800 -0.055 0.000 2.440 73 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 73 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 73 G C 1.718 176.582 174.900 -0.061 0.000 1.154 73 G CA 0.642 45.721 45.100 -0.036 0.000 0.767 73 G HN 0.303 nan 8.290 nan 0.000 0.552 74 I N 1.192 121.691 120.570 -0.118 0.000 2.226 74 I HA -0.099 4.071 4.170 0.000 0.000 0.245 74 I C 3.071 179.065 176.117 -0.205 0.000 1.100 74 I CA 0.975 62.127 61.300 -0.246 0.000 1.374 74 I CB -0.436 37.358 38.000 -0.344 0.000 1.057 74 I HN 0.264 nan 8.210 nan 0.000 0.413 75 G N 1.230 109.945 108.800 -0.142 0.000 2.421 75 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 75 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 75 G C 1.685 176.538 174.900 -0.078 0.000 1.171 75 G CA 0.605 45.641 45.100 -0.106 0.000 0.775 75 G HN 0.303 nan 8.290 nan 0.000 0.543 76 I N 1.408 121.942 120.570 -0.060 0.000 2.163 76 I HA -0.207 3.963 4.170 0.000 0.000 0.243 76 I C 3.324 179.422 176.117 -0.032 0.000 1.085 76 I CA 1.041 62.319 61.300 -0.036 0.000 1.347 76 I CB -0.297 37.689 38.000 -0.022 0.000 1.044 76 I HN 0.254 nan 8.210 nan 0.000 0.408 77 A N 0.320 123.117 122.820 -0.037 0.000 1.908 77 A HA -0.272 4.048 4.320 0.000 0.000 0.218 77 A C 2.259 179.822 177.584 -0.035 0.000 1.181 77 A CA 1.694 53.722 52.037 -0.016 0.000 0.627 77 A CB -0.691 18.314 19.000 0.009 0.000 0.818 77 A HN 0.487 nan 8.150 nan 0.000 0.445 78 Q N -0.838 118.911 119.800 -0.085 0.000 2.061 78 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 78 Q C 2.249 178.223 176.000 -0.044 0.000 0.984 78 Q CA 1.345 57.101 55.803 -0.077 0.000 0.846 78 Q CB -0.514 28.159 28.738 -0.109 0.000 0.902 78 Q HN 0.688 nan 8.270 nan 0.000 0.421 79 G N 0.949 109.725 108.800 -0.040 0.000 2.418 79 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 79 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 79 G C 1.415 176.306 174.900 -0.015 0.000 1.158 79 G CA 0.574 45.658 45.100 -0.027 0.000 0.771 79 G HN 0.165 nan 8.290 nan 0.000 0.545 80 L N 0.610 121.826 121.223 -0.010 0.000 2.046 80 L HA -0.057 4.283 4.340 0.000 0.000 0.208 80 L C 3.403 180.275 176.870 0.003 0.000 1.077 80 L CA 1.015 55.855 54.840 -0.000 0.000 0.747 80 L CB -0.404 41.659 42.059 0.007 0.000 0.896 80 L HN 0.314 nan 8.230 nan 0.000 0.432 81 A N -0.146 122.676 122.820 0.004 0.000 1.930 81 A HA -0.199 4.121 4.320 0.000 0.000 0.217 81 A C 2.194 179.781 177.584 0.005 0.000 1.175 81 A CA 1.486 53.530 52.037 0.011 0.000 0.627 81 A CB -0.559 18.453 19.000 0.020 0.000 0.815 81 A HN 0.314 nan 8.150 nan 0.000 0.443 82 L N 0.053 121.273 121.223 -0.006 0.000 2.027 82 L HA 0.042 4.382 4.340 0.000 0.000 0.206 82 L C 2.408 179.276 176.870 -0.004 0.000 1.074 82 L CA 2.279 57.114 54.840 -0.008 0.000 0.745 82 L CB -1.086 40.963 42.059 -0.017 0.000 0.898 82 L HN 0.290 nan 8.230 nan 0.000 0.433 83 G N -1.192 107.605 108.800 -0.004 0.000 2.479 83 G HA2 -0.164 3.796 3.960 0.000 0.000 0.220 83 G HA3 -0.164 3.796 3.960 0.000 0.000 0.220 83 G C 1.185 176.086 174.900 0.002 0.000 1.115 83 G CA 0.652 45.751 45.100 -0.001 0.000 0.757 83 G HN 0.620 nan 8.290 nan 0.000 0.560 84 A N -0.450 122.373 122.820 0.005 0.000 2.503 84 A HA 0.534 4.854 4.320 0.000 0.000 0.263 84 A C 0.576 178.167 177.584 0.012 0.000 1.258 84 A CA 0.377 52.419 52.037 0.008 0.000 0.936 84 A CB 0.213 19.218 19.000 0.008 0.000 1.070 84 A HN 0.162 nan 8.150 nan 0.000 0.522 85 E N -0.701 119.506 120.200 0.012 0.000 2.252 85 E HA -0.174 4.176 4.350 0.000 0.000 0.218 85 E C -0.705 175.911 176.600 0.026 0.000 1.253 85 E CA 0.812 57.222 56.400 0.017 0.000 0.705 85 E CB -1.920 27.791 29.700 0.018 0.000 1.172 85 E HN 0.669 nan 8.360 nan 0.000 0.369 86 L N -0.192 121.047 121.223 0.027 0.000 2.354 86 L HA 0.682 5.022 4.340 0.000 0.000 0.269 86 L C -2.046 174.857 176.870 0.055 0.000 1.005 86 L CA -2.440 52.422 54.840 0.038 0.000 0.819 86 L CB 1.664 43.740 42.059 0.027 0.000 1.311 86 L HN -0.094 nan 8.230 nan 0.000 0.423 87 P HA 0.444 nan 4.420 nan 0.000 0.278 87 P C -1.055 176.314 177.300 0.115 0.000 1.258 87 P CA -0.505 62.658 63.100 0.106 0.000 0.811 87 P CB 0.855 32.646 31.700 0.152 0.000 1.063 88 M N 0.705 120.392 119.600 0.146 0.000 2.662 88 M HA 0.531 5.011 4.480 0.000 0.000 0.310 88 M C -0.492 175.898 176.300 0.150 0.000 1.204 88 M CA -0.633 54.784 55.300 0.194 0.000 0.891 88 M CB 1.951 34.743 32.600 0.320 0.000 1.732 88 M HN 0.118 nan 8.290 nan 0.000 0.467 89 I N 0.837 121.426 120.570 0.031 0.000 2.447 89 I HA 0.430 4.600 4.170 0.000 0.000 0.287 89 I C 0.137 175.904 176.117 -0.582 0.000 1.023 89 I CA -0.686 60.529 61.300 -0.140 0.000 1.083 89 I CB 2.011 39.967 38.000 -0.073 0.000 1.245 89 I HN 0.787 nan 8.210 nan 0.000 0.434 90 G N 5.891 114.289 108.800 -0.670 0.000 2.333 90 G HA2 0.534 4.494 3.960 0.000 0.000 0.290 90 G HA3 0.534 4.494 3.960 0.000 0.000 0.290 90 G C -0.620 174.000 174.900 -0.466 0.000 1.150 90 G CA -0.212 44.276 45.100 -1.019 0.000 0.895 90 G HN 0.335 nan 8.290 nan 0.000 0.444 91 V N 2.085 121.755 119.914 -0.407 0.000 2.495 91 V HA 0.419 4.539 4.120 0.000 0.000 0.298 91 V C 0.685 176.682 176.094 -0.161 0.000 1.031 91 V CA -0.928 61.239 62.300 -0.221 0.000 0.871 91 V CB 1.580 33.296 31.823 -0.179 0.000 0.988 91 V HN 0.887 nan 8.190 nan 0.000 0.432 92 S N 2.985 118.606 115.700 -0.132 0.000 2.549 92 S HA -0.007 4.463 4.470 0.000 0.000 0.286 92 S C 1.480 176.013 174.600 -0.112 0.000 1.314 92 S CA 0.737 58.877 58.200 -0.100 0.000 1.062 92 S CB 1.132 64.298 63.200 -0.057 0.000 0.865 92 S HN 0.998 nan 8.310 nan 0.000 0.498 93 T N 4.448 118.956 114.554 -0.077 0.000 2.951 93 T HA 0.009 4.359 4.350 0.000 0.000 0.268 93 T C 1.601 176.267 174.700 -0.055 0.000 1.073 93 T CA 1.445 63.514 62.100 -0.053 0.000 1.134 93 T CB -0.453 68.399 68.868 -0.026 0.000 0.884 93 T HN 0.638 nan 8.240 nan 0.000 0.479 94 L N 0.186 121.384 121.223 -0.043 0.000 2.068 94 L HA 0.145 4.485 4.340 0.000 0.000 0.204 94 L C 2.785 179.539 176.870 -0.193 0.000 1.076 94 L CA 1.346 56.182 54.840 -0.007 0.000 0.753 94 L CB -0.507 41.628 42.059 0.128 0.000 0.910 94 L HN 0.307 nan 8.230 nan 0.000 0.439 95 M N -0.463 118.895 119.600 -0.404 0.000 2.213 95 M HA -0.181 4.299 4.480 0.000 0.000 0.263 95 M C 2.114 177.987 176.300 -0.710 0.000 1.062 95 M CA 1.643 56.323 55.300 -1.034 0.000 1.105 95 M CB -0.157 31.851 32.600 -0.988 0.000 1.385 95 M HN 0.199 nan 8.290 nan 0.000 0.417 96 T N 0.955 115.286 114.554 -0.372 0.000 2.788 96 T HA -0.142 4.208 4.350 0.000 0.000 0.268 96 T C 1.675 176.257 174.700 -0.197 0.000 1.044 96 T CA 1.606 63.566 62.100 -0.233 0.000 1.139 96 T CB -0.176 68.624 68.868 -0.113 0.000 0.867 96 T HN 0.481 nan 8.240 nan 0.000 0.454 97 M N 0.543 120.037 119.600 -0.176 0.000 2.319 97 M HA 0.064 4.544 4.480 0.000 0.000 0.265 97 M C 2.739 178.936 176.300 -0.173 0.000 1.068 97 M CA 0.904 56.142 55.300 -0.104 0.000 1.118 97 M CB -0.346 32.241 32.600 -0.022 0.000 1.395 97 M HN 0.299 nan 8.290 nan 0.000 0.435 98 A N 0.047 122.621 122.820 -0.409 0.000 1.873 98 A HA -0.210 4.110 4.320 0.000 0.000 0.215 98 A C 1.987 179.287 177.584 -0.472 0.000 1.186 98 A CA 1.698 53.353 52.037 -0.636 0.000 0.616 98 A CB -0.692 17.498 19.000 -1.350 0.000 0.823 98 A HN 0.416 nan 8.150 nan 0.000 0.442 99 Q N 0.259 119.764 119.800 -0.490 0.000 2.135 99 Q HA -0.087 4.253 4.340 0.000 0.000 0.204 99 Q C 1.858 178.010 176.000 0.253 0.000 0.981 99 Q CA 2.314 58.222 55.803 0.176 0.000 0.856 99 Q CB -1.092 27.706 28.738 0.099 0.000 0.902 99 Q HN 0.502 nan 8.270 nan 0.000 0.425 100 G N -0.262 108.576 108.800 0.062 0.000 2.418 100 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 100 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 100 G C 1.475 176.424 174.900 0.082 0.000 1.158 100 G CA 0.976 46.113 45.100 0.061 0.000 0.771 100 G HN 0.546 nan 8.290 nan 0.000 0.545 101 A N 0.502 123.381 122.820 0.099 0.000 1.930 101 A HA -0.038 4.282 4.320 0.000 0.000 0.217 101 A C 2.147 179.834 177.584 0.172 0.000 1.175 101 A CA 1.511 53.613 52.037 0.107 0.000 0.627 101 A CB -0.768 18.299 19.000 0.113 0.000 0.815 101 A HN 0.656 nan 8.150 nan 0.000 0.443 102 W N 1.279 122.685 121.300 0.176 0.000 2.358 102 W HA -0.216 4.444 4.660 -0.000 0.000 0.303 102 W C 2.155 178.730 176.519 0.093 0.000 1.208 102 W CA 1.862 59.316 57.345 0.183 0.000 1.274 102 W CB -0.417 29.230 29.460 0.313 0.000 1.138 102 W HN 0.410 nan 8.180 nan 0.000 0.515 103 R N 1.050 121.508 120.500 -0.070 0.000 2.073 103 R HA -0.181 4.159 4.340 0.000 0.000 0.234 103 R C 2.469 178.630 176.300 -0.232 0.000 1.134 103 R CA 2.254 58.235 56.100 -0.197 0.000 0.952 103 R CB -0.439 29.883 30.300 0.037 0.000 0.850 103 R HN 0.075 nan 8.270 nan 0.000 0.433 104 K N -0.022 120.301 120.400 -0.128 0.000 2.057 104 K HA -0.081 4.239 4.320 0.000 0.000 0.206 104 K C 0.933 177.446 176.600 -0.145 0.000 1.050 104 K CA 1.627 57.845 56.287 -0.115 0.000 0.935 104 K CB -0.003 32.456 32.500 -0.067 0.000 0.715 104 K HN 0.484 nan 8.250 nan 0.000 0.439 105 N N -1.657 116.952 118.700 -0.152 0.000 2.307 105 N HA 0.050 4.790 4.740 0.000 0.000 0.248 105 N C 0.486 175.886 175.510 -0.185 0.000 1.322 105 N CA 0.500 53.462 53.050 -0.146 0.000 0.861 105 N CB 1.307 39.751 38.487 -0.072 0.000 1.303 105 N HN 0.213 nan 8.380 nan 0.000 0.498 106 G N 0.744 109.323 108.800 -0.369 0.000 2.166 106 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 106 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 106 G C 0.466 175.430 174.900 0.106 0.000 0.986 106 G CA 0.284 45.128 45.100 -0.428 0.000 0.683 106 G HN 0.880 nan 8.290 nan 0.000 0.527 107 A N -0.669 122.247 122.820 0.161 0.000 2.565 107 A HA 0.534 4.854 4.320 0.000 0.000 0.237 107 A C 1.351 179.183 177.584 0.413 0.000 1.053 107 A CA 1.885 54.067 52.037 0.241 0.000 0.755 107 A CB 0.387 19.518 19.000 0.218 0.000 0.980 107 A HN 0.995 nan 8.150 nan 0.000 0.506 108 T N 1.589 116.294 114.554 0.252 0.000 2.975 108 T HA 0.204 4.554 4.350 0.000 0.000 0.257 108 T C 0.487 175.274 174.700 0.145 0.000 1.003 108 T CA 0.276 62.470 62.100 0.157 0.000 0.932 108 T CB -0.125 68.760 68.868 0.027 0.000 1.087 108 T HN 0.692 nan 8.240 nan 0.000 0.512 109 R N 1.305 121.861 120.500 0.093 0.000 2.467 109 R HA 0.593 4.933 4.340 0.000 0.000 0.299 109 R C -1.592 174.882 176.300 0.290 0.000 1.120 109 R CA -0.446 55.614 56.100 -0.067 0.000 0.940 109 R CB 2.184 31.972 30.300 -0.854 0.000 1.161 109 R HN 0.058 nan 8.270 nan 0.000 0.506 110 V N 4.267 124.498 119.914 0.529 0.000 2.513 110 V HA 0.370 4.490 4.120 0.000 0.000 0.299 110 V C -0.557 175.766 176.094 0.382 0.000 1.035 110 V CA -0.931 61.627 62.300 0.430 0.000 0.889 110 V CB 1.993 33.928 31.823 0.186 0.000 0.988 110 V HN 0.460 nan 8.190 nan 0.000 0.440 111 L N 4.541 125.902 121.223 0.230 0.000 2.283 111 L HA 0.662 5.002 4.340 0.000 0.000 0.281 111 L C 0.453 177.399 176.870 0.127 0.000 1.033 111 L CA -0.402 54.408 54.840 -0.050 0.000 0.848 111 L CB 0.865 42.971 42.059 0.079 0.000 1.226 111 L HN 0.782 nan 8.230 nan 0.000 0.429 112 A N 3.526 126.306 122.820 -0.068 0.000 2.274 112 A HA 0.869 5.189 4.320 0.000 0.000 0.309 112 A C -0.148 177.506 177.584 0.116 0.000 1.226 112 A CA -0.218 51.893 52.037 0.124 0.000 0.853 112 A CB 0.650 19.692 19.000 0.070 0.000 1.146 112 A HN 0.758 nan 8.150 nan 0.000 0.518 113 A N 3.155 126.136 122.820 0.269 0.000 2.359 113 A HA 0.716 5.036 4.320 0.000 0.000 0.303 113 A C -0.790 176.854 177.584 0.100 0.000 1.066 113 A CA -0.316 51.769 52.037 0.080 0.000 0.730 113 A CB 0.716 19.442 19.000 -0.456 0.000 1.211 113 A HN 0.735 nan 8.150 nan 0.000 0.439 114 I N 1.955 122.621 120.570 0.160 0.000 2.436 114 I HA 0.222 4.392 4.170 0.000 0.000 0.289 114 I C -0.684 175.523 176.117 0.150 0.000 1.010 114 I CA -0.750 60.666 61.300 0.193 0.000 1.098 114 I CB 2.000 40.185 38.000 0.308 0.000 1.266 114 I HN 0.683 nan 8.210 nan 0.000 0.434 115 D N 5.543 126.049 120.400 0.177 0.000 2.412 115 D HA 0.106 4.746 4.640 0.000 0.000 0.257 115 D C 0.620 176.971 176.300 0.084 0.000 1.217 115 D CA 0.159 54.301 54.000 0.237 0.000 0.897 115 D CB 1.451 42.300 40.800 0.082 0.000 1.132 115 D HN 0.650 nan 8.370 nan 0.000 0.493 116 A N 5.008 127.802 122.820 -0.043 0.000 2.370 116 A HA 0.106 4.426 4.320 0.000 0.000 0.238 116 A C 0.543 178.099 177.584 -0.047 0.000 1.289 116 A CA -0.308 51.583 52.037 -0.243 0.000 0.885 116 A CB -0.140 18.363 19.000 -0.828 0.000 0.961 116 A HN 0.539 nan 8.150 nan 0.000 0.499 117 R N -1.351 119.170 120.500 0.035 0.000 3.188 117 R HA -0.193 4.147 4.340 0.000 0.000 0.247 117 R C -0.200 176.121 176.300 0.035 0.000 0.918 117 R CA 1.468 57.590 56.100 0.037 0.000 0.629 117 R CB -2.494 27.830 30.300 0.040 0.000 1.087 117 R HN 0.772 nan 8.270 nan 0.000 0.462 118 M N -2.933 116.703 119.600 0.061 0.000 2.890 118 M HA 0.282 4.762 4.480 0.000 0.000 0.523 118 M C 1.080 177.443 176.300 0.104 0.000 2.136 118 M CA -0.008 55.318 55.300 0.044 0.000 0.698 118 M CB 0.462 33.062 32.600 -0.001 0.000 3.856 118 M HN 0.035 nan 8.290 nan 0.000 0.473 119 G N 0.692 109.526 108.800 0.057 0.000 3.609 119 G HA2 0.476 4.436 3.960 0.000 0.000 0.280 119 G HA3 0.476 4.436 3.960 0.000 0.000 0.280 119 G C -0.341 174.519 174.900 -0.067 0.000 1.155 119 G CA 0.036 45.181 45.100 0.076 0.000 0.876 119 G HN 0.482 nan 8.290 nan 0.000 0.535 120 E N -1.374 118.772 120.200 -0.089 0.000 2.431 120 E HA 0.687 5.037 4.350 0.000 0.000 0.268 120 E C -1.533 174.868 176.600 -0.333 0.000 0.953 120 E CA -0.957 55.282 56.400 -0.270 0.000 0.810 120 E CB 3.028 32.602 29.700 -0.210 0.000 1.369 120 E HN 0.001 nan 8.360 nan 0.000 0.440 121 V N 0.798 120.477 119.914 -0.391 0.000 2.932 121 V HA 0.372 4.492 4.120 0.000 0.000 0.307 121 V C -1.990 173.993 176.094 -0.185 0.000 1.147 121 V CA -0.534 61.577 62.300 -0.316 0.000 0.951 121 V CB 1.426 33.040 31.823 -0.348 0.000 1.031 121 V HN 0.655 nan 8.190 nan 0.000 0.426 122 Y N 5.727 126.066 120.300 0.066 0.000 2.365 122 Y HA 0.389 4.939 4.550 -0.000 0.000 0.340 122 Y C 0.055 176.059 175.900 0.173 0.000 1.016 122 Y CA -0.213 57.948 58.100 0.101 0.000 1.196 122 Y CB 1.033 39.545 38.460 0.087 0.000 1.167 122 Y HN 0.718 nan 8.280 nan 0.000 0.509 123 W N 3.823 125.183 121.300 0.100 0.000 2.761 123 W HA 0.771 5.431 4.660 -0.000 0.000 0.340 123 W C -1.775 174.750 176.519 0.010 0.000 1.072 123 W CA -0.992 56.361 57.345 0.013 0.000 1.215 123 W CB 2.110 31.529 29.460 -0.069 0.000 1.420 123 W HN 0.537 nan 8.180 nan 0.000 0.519 124 A N 3.304 125.636 122.820 -0.812 0.000 2.594 124 A HA 0.482 4.802 4.320 0.000 0.000 0.296 124 A C -1.889 175.120 177.584 -0.959 0.000 1.061 124 A CA -0.710 50.885 52.037 -0.736 0.000 0.689 124 A CB 1.724 20.514 19.000 -0.349 0.000 1.280 124 A HN 0.585 nan 8.150 nan 0.000 0.406 125 E N 1.115 120.877 120.200 -0.731 0.000 2.141 125 E HA 0.463 4.813 4.350 0.000 0.000 0.259 125 E C -1.863 174.598 176.600 -0.232 0.000 0.883 125 E CA -0.080 56.061 56.400 -0.431 0.000 0.744 125 E CB 1.541 31.055 29.700 -0.310 0.000 1.150 125 E HN 0.555 nan 8.360 nan 0.000 0.420 126 Y N 1.582 121.988 120.300 0.177 0.000 2.360 126 Y HA 0.284 4.834 4.550 -0.000 0.000 0.337 126 Y C 0.158 176.366 175.900 0.514 0.000 1.039 126 Y CA -0.681 57.589 58.100 0.282 0.000 1.109 126 Y CB 1.727 40.201 38.460 0.023 0.000 1.201 126 Y HN 0.318 nan 8.280 nan 0.000 0.458 127 Q N 3.402 123.609 119.800 0.679 0.000 2.310 127 Q HA 0.362 4.702 4.340 0.000 0.000 0.270 127 Q C -0.925 175.219 176.000 0.240 0.000 1.025 127 Q CA -0.968 55.078 55.803 0.405 0.000 0.772 127 Q CB 2.777 31.653 28.738 0.229 0.000 1.253 127 Q HN 0.555 nan 8.270 nan 0.000 0.450 128 R N 2.617 122.999 120.500 -0.196 0.000 2.234 128 R HA 0.095 4.435 4.340 0.000 0.000 0.324 128 R C -0.465 175.601 176.300 -0.390 0.000 1.054 128 R CA -0.265 55.385 56.100 -0.751 0.000 0.912 128 R CB 0.497 29.909 30.300 -1.480 0.000 1.030 128 R HN 0.655 nan 8.270 nan 0.000 0.455 129 D N 2.775 123.016 120.400 -0.266 0.000 2.447 129 D HA -0.027 4.613 4.640 0.000 0.000 0.265 129 D C 0.464 176.620 176.300 -0.241 0.000 1.250 129 D CA -0.335 53.585 54.000 -0.134 0.000 1.046 129 D CB 0.524 41.355 40.800 0.052 0.000 1.095 129 D HN 0.498 nan 8.370 nan 0.000 0.555 130 E N -0.775 119.331 120.200 -0.158 0.000 2.204 130 E HA -0.110 4.240 4.350 0.000 0.000 0.194 130 E C 0.903 177.389 176.600 -0.189 0.000 0.989 130 E CA 0.848 57.151 56.400 -0.162 0.000 0.824 130 E CB -0.547 29.095 29.700 -0.097 0.000 0.756 130 E HN 0.337 nan 8.360 nan 0.000 0.477 131 N N 0.377 118.970 118.700 -0.178 0.000 2.461 131 N HA 0.058 4.798 4.740 0.000 0.000 0.188 131 N C 0.903 176.247 175.510 -0.277 0.000 1.134 131 N CA 0.913 53.855 53.050 -0.179 0.000 0.878 131 N CB 0.696 39.109 38.487 -0.124 0.000 0.972 131 N HN 0.373 nan 8.380 nan 0.000 0.456 132 G N 1.384 109.933 108.800 -0.418 0.000 2.148 132 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 132 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 132 G C 0.123 174.630 174.900 -0.654 0.000 0.981 132 G CA 0.347 45.066 45.100 -0.635 0.000 0.670 132 G HN 0.504 nan 8.290 nan 0.000 0.528 133 I N -0.508 119.756 120.570 -0.510 0.000 2.353 133 I HA 0.659 4.829 4.170 0.000 0.000 0.293 133 I C 0.226 175.995 176.117 -0.580 0.000 0.992 133 I CA -1.675 59.348 61.300 -0.462 0.000 1.268 133 I CB 0.440 38.238 38.000 -0.337 0.000 1.387 133 I HN 0.092 nan 8.210 nan 0.000 0.478 134 W N 6.682 127.777 121.300 -0.342 0.000 2.266 134 W HA 0.333 4.993 4.660 0.000 0.000 0.317 134 W C 0.169 176.566 176.519 -0.203 0.000 1.310 134 W CA -0.132 57.080 57.345 -0.221 0.000 1.207 134 W CB 0.349 29.671 29.460 -0.229 0.000 1.199 134 W HN 0.423 nan 8.180 nan 0.000 0.544 135 H N 1.125 120.437 119.070 0.403 0.000 2.499 135 H HA 0.482 5.038 4.556 0.000 0.000 0.340 135 H C 0.886 176.387 175.328 0.289 0.000 1.148 135 H CA -0.066 56.148 56.048 0.276 0.000 1.215 135 H CB 1.882 31.727 29.762 0.139 0.000 1.529 135 H HN 0.742 nan 8.280 nan 0.000 0.510 136 G N 1.993 110.936 108.800 0.237 0.000 2.164 136 G HA2 -0.237 3.723 3.960 0.000 0.000 0.154 136 G HA3 -0.237 3.723 3.960 0.000 0.000 0.154 136 G C 0.891 175.620 174.900 -0.285 0.000 1.014 136 G CA 0.267 45.326 45.100 -0.068 0.000 0.683 136 G HN 0.620 nan 8.290 nan 0.000 0.500 137 E N 0.734 120.947 120.200 0.022 0.000 2.204 137 E HA -0.160 4.190 4.350 0.000 0.000 0.195 137 E C 2.252 178.848 176.600 -0.006 0.000 0.990 137 E CA 1.405 57.852 56.400 0.078 0.000 0.821 137 E CB 0.019 29.839 29.700 0.199 0.000 0.750 137 E HN 0.629 nan 8.360 nan 0.000 0.477 138 E N 0.303 120.502 120.200 -0.002 0.000 2.418 138 E HA -0.118 4.232 4.350 0.000 0.000 0.197 138 E C 1.557 178.149 176.600 -0.015 0.000 1.026 138 E CA 1.377 57.781 56.400 0.007 0.000 0.862 138 E CB -0.319 29.396 29.700 0.026 0.000 0.799 138 E HN 0.259 nan 8.360 nan 0.000 0.518 139 T N -1.378 113.130 114.554 -0.077 0.000 3.144 139 T HA 0.082 4.432 4.350 0.000 0.000 0.249 139 T C 0.402 175.075 174.700 -0.045 0.000 1.089 139 T CA -0.413 61.650 62.100 -0.061 0.000 0.989 139 T CB -0.197 68.598 68.868 -0.122 0.000 0.992 139 T HN 0.054 nan 8.240 nan 0.000 0.540 140 E N 1.487 121.655 120.200 -0.052 0.000 2.324 140 E HA 0.533 4.883 4.350 0.000 0.000 0.271 140 E C -0.315 176.335 176.600 0.083 0.000 1.028 140 E CA -0.246 56.155 56.400 0.003 0.000 0.890 140 E CB 1.022 30.728 29.700 0.010 0.000 1.004 140 E HN 0.586 nan 8.360 nan 0.000 0.431 141 A N 2.634 125.549 122.820 0.159 0.000 2.610 141 A HA 0.459 4.779 4.320 0.000 0.000 0.291 141 A C -1.420 176.301 177.584 0.228 0.000 1.086 141 A CA -0.677 51.461 52.037 0.168 0.000 0.677 141 A CB 1.958 21.043 19.000 0.142 0.000 1.278 141 A HN 0.381 nan 8.150 nan 0.000 0.414 142 V N 1.849 121.873 119.914 0.184 0.000 2.370 142 V HA 0.752 4.872 4.120 0.000 0.000 0.283 142 V C -1.040 175.064 176.094 0.017 0.000 1.023 142 V CA -0.292 62.114 62.300 0.176 0.000 0.857 142 V CB 0.493 32.454 31.823 0.230 0.000 0.985 142 V HN 0.704 nan 8.190 nan 0.000 0.443 143 L N 5.164 126.339 121.223 -0.081 0.000 2.376 143 L HA 0.641 4.981 4.340 0.000 0.000 0.258 143 L C -0.569 176.127 176.870 -0.290 0.000 1.013 143 L CA -1.194 53.534 54.840 -0.188 0.000 0.822 143 L CB 2.265 44.167 42.059 -0.262 0.000 1.388 143 L HN 0.401 nan 8.230 nan 0.000 0.413 144 K N 1.770 121.998 120.400 -0.287 0.000 2.295 144 K HA 0.205 4.525 4.320 0.000 0.000 0.270 144 K C -1.788 174.530 176.600 -0.470 0.000 1.011 144 K CA -1.490 54.596 56.287 -0.335 0.000 0.953 144 K CB 0.785 33.141 32.500 -0.241 0.000 0.956 144 K HN 0.107 nan 8.250 nan 0.000 0.477 145 P HA -0.189 nan 4.420 nan 0.000 0.216 145 P C 0.090 177.115 177.300 -0.458 0.000 1.150 145 P CA 1.381 64.024 63.100 -0.762 0.000 0.843 145 P CB 0.282 31.283 31.700 -1.166 0.000 0.787 146 E N -0.713 119.293 120.200 -0.322 0.000 2.110 146 E HA -0.142 4.208 4.350 0.000 0.000 0.193 146 E C 1.797 178.165 176.600 -0.388 0.000 0.988 146 E CA 0.957 57.237 56.400 -0.201 0.000 0.804 146 E CB -0.917 28.703 29.700 -0.133 0.000 0.745 146 E HN 0.225 nan 8.360 nan 0.000 0.458 147 I N 0.577 120.905 120.570 -0.403 0.000 2.830 147 I HA -0.120 4.050 4.170 0.000 0.000 0.263 147 I C 1.921 177.697 176.117 -0.569 0.000 1.230 147 I CA 0.605 61.636 61.300 -0.448 0.000 1.480 147 I CB -0.933 36.864 38.000 -0.338 0.000 1.095 147 I HN 0.006 nan 8.210 nan 0.000 0.455 148 V N 2.155 121.689 119.914 -0.633 0.000 2.295 148 V HA -0.269 3.851 4.120 0.000 0.000 0.246 148 V C 2.643 178.351 176.094 -0.644 0.000 1.049 148 V CA 2.154 63.944 62.300 -0.851 0.000 1.024 148 V CB -1.188 30.086 31.823 -0.916 0.000 0.648 148 V HN 0.555 nan 8.190 nan 0.000 0.447 149 H N -0.119 118.730 119.070 -0.369 0.000 2.521 149 H HA -0.103 4.453 4.556 -0.000 0.000 0.286 149 H C 2.003 177.227 175.328 -0.173 0.000 1.034 149 H CA 1.539 57.461 56.048 -0.210 0.000 1.278 149 H CB 0.046 29.736 29.762 -0.120 0.000 1.386 149 H HN 0.562 nan 8.280 nan 0.000 0.567 150 E N 0.827 120.659 120.200 -0.613 0.000 2.046 150 E HA -0.101 4.249 4.350 0.000 0.000 0.190 150 E C 2.341 178.803 176.600 -0.230 0.000 0.982 150 E CA 0.273 56.435 56.400 -0.397 0.000 0.800 150 E CB 0.238 29.678 29.700 -0.434 0.000 0.756 150 E HN 0.269 nan 8.360 nan 0.000 0.449 151 R N -0.028 120.296 120.500 -0.294 0.000 2.096 151 R HA -0.077 4.263 4.340 0.000 0.000 0.235 151 R C 2.276 178.533 176.300 -0.072 0.000 1.127 151 R CA 1.175 57.165 56.100 -0.183 0.000 0.968 151 R CB -0.437 29.693 30.300 -0.283 0.000 0.861 151 R HN 0.373 nan 8.270 nan 0.000 0.440 152 M N 0.510 120.054 119.600 -0.094 0.000 2.229 152 M HA -0.147 4.333 4.480 0.000 0.000 0.264 152 M C 1.957 178.265 176.300 0.013 0.000 1.063 152 M CA 1.486 56.785 55.300 -0.002 0.000 1.114 152 M CB -0.263 32.363 32.600 0.044 0.000 1.387 152 M HN 0.112 nan 8.290 nan 0.000 0.420 153 Q N 0.159 119.966 119.800 0.012 0.000 2.437 153 Q HA -0.145 4.195 4.340 0.000 0.000 0.210 153 Q C 1.435 177.456 176.000 0.036 0.000 0.972 153 Q CA 0.835 56.660 55.803 0.037 0.000 0.903 153 Q CB 0.001 28.762 28.738 0.039 0.000 0.967 153 Q HN 0.615 nan 8.270 nan 0.000 0.486 154 Q N -0.397 119.418 119.800 0.025 0.000 2.360 154 Q HA 0.145 4.485 4.340 0.000 0.000 0.202 154 Q C 0.071 176.115 176.000 0.074 0.000 0.915 154 Q CA 0.094 55.920 55.803 0.039 0.000 0.943 154 Q CB 0.544 29.298 28.738 0.025 0.000 1.064 154 Q HN 0.295 nan 8.270 nan 0.000 0.511 155 L N -0.108 121.163 121.223 0.081 0.000 2.335 155 L HA 0.520 4.860 4.340 0.000 0.000 0.268 155 L C 0.134 177.135 176.870 0.218 0.000 1.016 155 L CA -0.800 54.133 54.840 0.156 0.000 0.805 155 L CB 1.659 43.735 42.059 0.028 0.000 1.311 155 L HN -0.064 nan 8.230 nan 0.000 0.456 156 S N -1.118 114.799 115.700 0.362 0.000 2.570 156 S HA 0.902 5.372 4.470 0.000 0.000 0.270 156 S C -0.364 174.462 174.600 0.377 0.000 1.149 156 S CA -0.202 58.177 58.200 0.299 0.000 0.837 156 S CB 1.834 65.142 63.200 0.180 0.000 1.124 156 S HN 1.347 nan 8.310 nan 0.000 0.465 157 G N 0.991 109.934 108.800 0.239 0.000 2.587 157 G HA2 -0.004 3.956 3.960 0.000 0.000 0.212 157 G HA3 -0.004 3.956 3.960 0.000 0.000 0.212 157 G C -1.245 173.748 174.900 0.154 0.000 1.327 157 G CA -0.533 44.642 45.100 0.124 0.000 0.898 157 G HN 0.956 nan 8.290 nan 0.000 0.551 158 E N -0.651 119.530 120.200 -0.031 0.000 2.216 158 E HA 0.567 4.917 4.350 0.000 0.000 0.279 158 E C -1.022 175.480 176.600 -0.164 0.000 0.997 158 E CA -0.288 56.117 56.400 0.008 0.000 0.817 158 E CB 1.325 31.013 29.700 -0.019 0.000 1.096 158 E HN 0.435 nan 8.360 nan 0.000 0.393 159 W N 1.495 122.815 121.300 0.033 0.000 3.033 159 W HA 0.380 5.040 4.660 -0.000 0.000 0.336 159 W C -0.714 175.789 176.519 -0.026 0.000 1.173 159 W CA -0.773 56.589 57.345 0.029 0.000 1.185 159 W CB 1.146 30.635 29.460 0.048 0.000 1.425 159 W HN 0.254 nan 8.180 nan 0.000 0.536 160 V N -0.475 119.564 119.914 0.209 0.000 2.713 160 V HA 0.909 5.029 4.120 0.000 0.000 0.307 160 V C -0.122 175.951 176.094 -0.034 0.000 1.052 160 V CA -0.822 61.509 62.300 0.053 0.000 0.967 160 V CB 1.037 32.895 31.823 0.059 0.000 1.019 160 V HN 0.570 nan 8.190 nan 0.000 0.459 161 T N 1.169 115.569 114.554 -0.257 0.000 2.797 161 T HA 0.801 5.151 4.350 0.000 0.000 0.279 161 T C -0.351 174.187 174.700 -0.271 0.000 0.991 161 T CA -0.327 61.426 62.100 -0.577 0.000 0.979 161 T CB 1.189 69.102 68.868 -1.591 0.000 0.943 161 T HN 1.816 nan 8.240 nan 0.000 0.444 162 V N -1.102 118.842 119.914 0.050 0.000 2.962 162 V HA 1.038 5.158 4.120 0.000 0.000 0.313 162 V C 0.175 176.539 176.094 0.450 0.000 1.099 162 V CA -0.105 62.312 62.300 0.195 0.000 0.971 162 V CB 0.966 32.858 31.823 0.115 0.000 1.028 162 V HN 1.904 nan 8.190 nan 0.000 0.430 163 G N 2.154 111.162 108.800 0.345 0.000 2.587 163 G HA2 0.104 4.064 3.960 0.000 0.000 0.686 163 G HA3 0.104 4.064 3.960 0.000 0.000 0.686 163 G C 0.301 175.398 174.900 0.327 0.000 1.236 163 G CA 0.325 45.618 45.100 0.321 0.000 0.820 163 G HN 2.278 nan 8.290 nan 0.000 0.645 164 T N -1.439 113.243 114.554 0.214 0.000 3.035 164 T HA 0.181 4.531 4.350 0.000 0.000 0.268 164 T C 2.526 177.313 174.700 0.146 0.000 1.109 164 T CA 1.775 63.974 62.100 0.165 0.000 1.119 164 T CB -0.083 68.853 68.868 0.113 0.000 0.900 164 T HN 1.883 nan 8.240 nan 0.000 0.503 165 G N 0.493 109.366 108.800 0.122 0.000 2.450 165 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 165 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 165 G C 1.073 175.983 174.900 0.018 0.000 1.130 165 G CA 0.358 45.504 45.100 0.076 0.000 0.760 165 G HN 0.704 nan 8.290 nan 0.000 0.557 166 W N 0.453 121.891 121.300 0.230 0.000 2.595 166 W HA 0.143 4.803 4.660 -0.000 0.000 0.257 166 W C 2.640 179.239 176.519 0.133 0.000 1.267 166 W CA 0.355 57.816 57.345 0.193 0.000 1.300 166 W CB 0.260 29.814 29.460 0.157 0.000 1.120 166 W HN 0.149 nan 8.180 nan 0.000 0.618 167 Q N -0.050 119.893 119.800 0.238 0.000 2.200 167 Q HA 0.105 4.445 4.340 0.000 0.000 0.197 167 Q C 2.408 178.392 176.000 -0.026 0.000 0.953 167 Q CA 1.397 57.266 55.803 0.111 0.000 0.851 167 Q CB -1.315 27.469 28.738 0.076 0.000 0.938 167 Q HN 0.260 nan 8.270 nan 0.000 0.488 168 A N 0.238 122.972 122.820 -0.144 0.000 1.940 168 A HA -0.125 4.195 4.320 0.000 0.000 0.219 168 A C 0.617 177.776 177.584 -0.708 0.000 1.176 168 A CA 0.834 52.536 52.037 -0.557 0.000 0.631 168 A CB -0.256 18.179 19.000 -0.941 0.000 0.814 168 A HN 0.372 nan 8.150 nan 0.000 0.446 169 W N -0.103 121.189 121.300 -0.013 0.000 2.433 169 W HA 0.355 5.015 4.660 0.000 0.000 0.288 169 W C -3.114 173.429 176.519 0.039 0.000 0.986 169 W CA -2.634 54.702 57.345 -0.016 0.000 1.680 169 W CB 0.087 29.503 29.460 -0.075 0.000 1.615 169 W HN 0.100 nan 8.180 nan 0.000 0.416 170 P HA 0.017 nan 4.420 nan 0.000 0.270 170 P C 0.308 177.726 177.300 0.196 0.000 1.223 170 P CA 0.966 64.182 63.100 0.194 0.000 0.785 170 P CB 0.767 32.537 31.700 0.117 0.000 0.923 171 D N -1.275 119.240 120.400 0.192 0.000 3.028 171 D HA -0.165 4.475 4.640 0.000 0.000 0.207 171 D C 0.989 177.382 176.300 0.154 0.000 1.100 171 D CA 0.446 54.532 54.000 0.143 0.000 0.995 171 D CB -1.388 39.465 40.800 0.089 0.000 1.108 171 D HN 0.246 nan 8.370 nan 0.000 0.421 172 L N 0.915 122.273 121.223 0.224 0.000 2.081 172 L HA -0.030 4.310 4.340 0.000 0.000 0.212 172 L C 2.187 179.160 176.870 0.172 0.000 1.080 172 L CA 2.820 57.737 54.840 0.129 0.000 0.754 172 L CB -0.442 41.616 42.059 -0.003 0.000 0.893 172 L HN 0.235 nan 8.230 nan 0.000 0.433 173 G N -1.154 107.854 108.800 0.347 0.000 3.284 173 G HA2 0.013 3.973 3.960 0.000 0.000 0.236 173 G HA3 0.013 3.973 3.960 0.000 0.000 0.236 173 G C 0.628 175.618 174.900 0.151 0.000 1.158 173 G CA -0.408 44.877 45.100 0.309 0.000 0.774 173 G HN 0.196 nan 8.290 nan 0.000 0.545 174 K N 1.294 121.741 120.400 0.077 0.000 2.319 174 K HA 0.093 4.413 4.320 0.000 0.000 0.265 174 K C 0.976 177.522 176.600 -0.090 0.000 1.000 174 K CA 0.485 56.771 56.287 -0.001 0.000 0.943 174 K CB 0.374 32.857 32.500 -0.028 0.000 0.950 174 K HN 0.583 nan 8.250 nan 0.000 0.485 175 E N -0.233 119.928 120.200 -0.065 0.000 2.722 175 E HA -0.283 4.067 4.350 0.000 0.000 0.265 175 E C 0.092 176.685 176.600 -0.012 0.000 1.081 175 E CA 1.296 57.650 56.400 -0.076 0.000 0.781 175 E CB -1.901 27.688 29.700 -0.186 0.000 1.372 175 E HN 0.608 nan 8.360 nan 0.000 0.423 176 S N -0.518 115.205 115.700 0.039 0.000 2.439 176 S HA 0.323 4.793 4.470 0.000 0.000 0.224 176 S C 1.823 176.470 174.600 0.079 0.000 1.029 176 S CA 1.013 59.265 58.200 0.087 0.000 0.946 176 S CB 0.500 63.769 63.200 0.114 0.000 0.797 176 S HN 1.489 nan 8.310 nan 0.000 0.504 177 G N 0.980 109.823 108.800 0.071 0.000 2.136 177 G HA2 -0.181 3.779 3.960 0.000 0.000 0.242 177 G HA3 -0.181 3.779 3.960 0.000 0.000 0.242 177 G C -0.207 174.752 174.900 0.098 0.000 0.989 177 G CA 0.375 45.519 45.100 0.073 0.000 0.682 177 G HN 0.548 nan 8.290 nan 0.000 0.522 178 L N -0.096 121.196 121.223 0.114 0.000 2.330 178 L HA 0.684 5.024 4.340 0.000 0.000 0.271 178 L C 0.579 177.534 176.870 0.142 0.000 1.013 178 L CA -1.489 53.446 54.840 0.158 0.000 0.816 178 L CB 2.113 44.284 42.059 0.187 0.000 1.287 178 L HN -0.096 nan 8.230 nan 0.000 0.435 179 V N 3.780 123.790 119.914 0.159 0.000 2.432 179 V HA 0.329 4.449 4.120 0.000 0.000 0.271 179 V C 0.101 176.274 176.094 0.131 0.000 1.046 179 V CA -0.160 62.209 62.300 0.115 0.000 0.945 179 V CB 0.971 32.849 31.823 0.092 0.000 0.992 179 V HN 0.437 nan 8.190 nan 0.000 0.471 180 L N 6.088 127.359 121.223 0.080 0.000 2.362 180 L HA 0.733 5.073 4.340 0.000 0.000 0.271 180 L C -0.173 176.696 176.870 -0.002 0.000 1.002 180 L CA -0.758 54.108 54.840 0.043 0.000 0.818 180 L CB 2.327 44.380 42.059 -0.011 0.000 1.298 180 L HN 0.542 nan 8.230 nan 0.000 0.420 181 R N 0.413 120.897 120.500 -0.028 0.000 2.673 181 R HA 0.277 4.617 4.340 0.000 0.000 0.281 181 R C -1.271 174.976 176.300 -0.089 0.000 0.991 181 R CA -0.951 55.126 56.100 -0.039 0.000 0.896 181 R CB 2.159 32.452 30.300 -0.011 0.000 1.201 181 R HN 0.475 nan 8.270 nan 0.000 0.457 182 D N 1.344 121.696 120.400 -0.080 0.000 2.401 182 D HA 0.004 4.644 4.640 0.000 0.000 0.254 182 D C 0.780 177.043 176.300 -0.062 0.000 1.192 182 D CA 0.492 54.435 54.000 -0.094 0.000 0.885 182 D CB 1.423 42.196 40.800 -0.046 0.000 1.147 182 D HN 0.775 nan 8.370 nan 0.000 0.478 183 G N 2.786 111.545 108.800 -0.069 0.000 2.744 183 G HA2 -0.121 3.839 3.960 0.000 0.000 0.211 183 G HA3 -0.121 3.839 3.960 0.000 0.000 0.211 183 G C 0.488 175.384 174.900 -0.008 0.000 1.143 183 G CA -0.025 45.065 45.100 -0.018 0.000 0.788 183 G HN 0.796 nan 8.290 nan 0.000 0.534 184 E N -1.546 118.647 120.200 -0.011 0.000 2.389 184 E HA -0.156 4.194 4.350 0.000 0.000 0.243 184 E C -0.858 175.743 176.600 0.002 0.000 1.154 184 E CA 0.196 56.595 56.400 -0.002 0.000 0.723 184 E CB -1.560 28.131 29.700 -0.013 0.000 1.261 184 E HN 0.245 nan 8.360 nan 0.000 0.390 185 V N 1.333 121.261 119.914 0.023 0.000 2.488 185 V HA 0.148 4.268 4.120 0.000 0.000 0.293 185 V C 0.346 176.485 176.094 0.076 0.000 1.027 185 V CA -0.546 61.770 62.300 0.027 0.000 0.862 185 V CB 1.612 33.447 31.823 0.020 0.000 1.008 185 V HN 0.167 nan 8.190 nan 0.000 0.428 186 L N 5.357 126.631 121.223 0.084 0.000 2.253 186 L HA 0.469 4.809 4.340 0.000 0.000 0.205 186 L C 0.222 177.178 176.870 0.143 0.000 1.078 186 L CA 1.796 56.712 54.840 0.126 0.000 0.805 186 L CB 0.308 42.437 42.059 0.116 0.000 0.963 186 L HN 0.481 nan 8.230 nan 0.000 0.459 187 L N -0.398 120.914 121.223 0.148 0.000 2.350 187 L HA 0.493 4.833 4.340 0.000 0.000 0.260 187 L C -2.377 174.599 176.870 0.176 0.000 1.015 187 L CA -1.989 52.961 54.840 0.184 0.000 0.821 187 L CB 1.776 43.993 42.059 0.264 0.000 1.370 187 L HN -0.188 nan 8.230 nan 0.000 0.416 188 P HA 0.306 nan 4.420 nan 0.000 0.274 188 P C -1.394 176.057 177.300 0.252 0.000 1.237 188 P CA -0.317 62.862 63.100 0.133 0.000 0.793 188 P CB 1.482 33.231 31.700 0.083 0.000 0.977 189 A N 0.998 123.922 122.820 0.173 0.000 2.398 189 A HA 0.570 4.890 4.320 0.000 0.000 0.301 189 A C 1.105 178.783 177.584 0.157 0.000 1.041 189 A CA -0.182 52.007 52.037 0.253 0.000 0.711 189 A CB 1.285 20.316 19.000 0.051 0.000 1.240 189 A HN 0.461 nan 8.150 nan 0.000 0.420 190 A N 1.524 124.453 122.820 0.181 0.000 1.958 190 A HA -0.220 4.100 4.320 0.000 0.000 0.221 190 A C 1.770 179.412 177.584 0.096 0.000 1.178 190 A CA 2.220 54.327 52.037 0.116 0.000 0.642 190 A CB -0.666 18.406 19.000 0.120 0.000 0.816 190 A HN 1.076 nan 8.150 nan 0.000 0.453 191 E N -0.505 119.760 120.200 0.108 0.000 2.209 191 E HA -0.237 4.113 4.350 0.000 0.000 0.196 191 E C 0.818 177.470 176.600 0.087 0.000 0.993 191 E CA 1.375 57.833 56.400 0.097 0.000 0.819 191 E CB -0.410 29.340 29.700 0.083 0.000 0.745 191 E HN 0.568 nan 8.360 nan 0.000 0.477 192 D N 0.281 120.720 120.400 0.066 0.000 2.317 192 D HA -0.007 4.633 4.640 0.000 0.000 0.211 192 D C 1.841 178.155 176.300 0.023 0.000 0.966 192 D CA 0.707 54.740 54.000 0.055 0.000 0.876 192 D CB 0.002 40.822 40.800 0.033 0.000 0.927 192 D HN 0.374 nan 8.370 nan 0.000 0.519 193 M N 0.054 119.662 119.600 0.014 0.000 2.254 193 M HA -0.040 4.440 4.480 0.000 0.000 0.265 193 M C 2.152 178.431 176.300 -0.035 0.000 1.066 193 M CA 0.644 55.930 55.300 -0.023 0.000 1.123 193 M CB 0.024 32.614 32.600 -0.017 0.000 1.388 193 M HN -0.020 nan 8.290 nan 0.000 0.425 194 L N -0.071 121.150 121.223 -0.004 0.000 1.990 194 L HA -0.202 4.138 4.340 0.000 0.000 0.213 194 L C -0.454 176.313 176.870 -0.172 0.000 1.072 194 L CA 1.759 56.574 54.840 -0.042 0.000 0.755 194 L CB -2.374 39.740 42.059 0.092 0.000 0.889 194 L HN 0.160 nan 8.230 nan 0.000 0.432 195 P HA -0.177 nan 4.420 nan 0.000 0.215 195 P C 1.839 179.047 177.300 -0.153 0.000 1.157 195 P CA 1.549 64.540 63.100 -0.182 0.000 0.868 195 P CB 0.031 31.704 31.700 -0.045 0.000 0.788 196 I N -0.646 119.873 120.570 -0.084 0.000 2.179 196 I HA -0.255 3.915 4.170 0.000 0.000 0.242 196 I C 2.383 178.442 176.117 -0.097 0.000 1.088 196 I CA 1.549 62.805 61.300 -0.073 0.000 1.357 196 I CB -0.945 37.014 38.000 -0.069 0.000 1.051 196 I HN -0.098 nan 8.210 nan 0.000 0.409 197 A N 0.017 122.772 122.820 -0.108 0.000 1.908 197 A HA -0.256 4.064 4.320 0.000 0.000 0.218 197 A C 2.452 179.984 177.584 -0.087 0.000 1.181 197 A CA 2.026 54.006 52.037 -0.095 0.000 0.627 197 A CB -1.309 17.631 19.000 -0.100 0.000 0.818 197 A HN 0.568 nan 8.150 nan 0.000 0.445 198 C N -0.837 118.350 119.300 -0.188 0.000 2.429 198 C HA -0.138 4.322 4.460 0.000 0.000 0.277 198 C C 2.924 177.864 174.990 -0.083 0.000 1.262 198 C CA 1.217 60.109 59.018 -0.209 0.000 1.733 198 C CB -1.455 25.990 27.740 -0.492 0.000 2.010 198 C HN 0.699 nan 8.230 nan 0.000 0.483 199 Q N 0.024 119.759 119.800 -0.107 0.000 2.079 199 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 199 Q C 2.222 178.198 176.000 -0.040 0.000 0.974 199 Q CA 1.329 57.085 55.803 -0.079 0.000 0.840 199 Q CB -0.249 28.429 28.738 -0.100 0.000 0.898 199 Q HN 0.676 nan 8.270 nan 0.000 0.430 200 M N -0.302 119.283 119.600 -0.026 0.000 2.159 200 M HA -0.148 4.332 4.480 0.000 0.000 0.263 200 M C 1.955 178.271 176.300 0.026 0.000 1.063 200 M CA 1.376 56.670 55.300 -0.010 0.000 1.110 200 M CB -0.212 32.378 32.600 -0.017 0.000 1.374 200 M HN 0.194 nan 8.290 nan 0.000 0.411 201 F N 0.790 120.694 119.950 -0.077 0.000 2.186 201 F HA -0.098 4.429 4.527 0.000 0.000 0.299 201 F C 2.310 178.082 175.800 -0.046 0.000 1.090 201 F CA 1.369 59.336 58.000 -0.055 0.000 1.307 201 F CB -0.106 38.859 39.000 -0.059 0.000 1.019 201 F HN 0.043 nan 8.300 nan 0.000 0.489 202 A N 0.054 122.839 122.820 -0.059 0.000 1.969 202 A HA -0.162 4.158 4.320 0.000 0.000 0.218 202 A C 1.941 179.427 177.584 -0.164 0.000 1.169 202 A CA 1.688 53.646 52.037 -0.132 0.000 0.635 202 A CB -0.721 18.257 19.000 -0.036 0.000 0.810 202 A HN 0.558 nan 8.150 nan 0.000 0.445 203 E N -1.321 118.807 120.200 -0.119 0.000 2.481 203 E HA 0.235 4.585 4.350 0.000 0.000 0.195 203 E C 1.079 177.610 176.600 -0.116 0.000 1.047 203 E CA 0.245 56.587 56.400 -0.097 0.000 0.867 203 E CB -0.137 29.525 29.700 -0.062 0.000 0.858 203 E HN 0.725 nan 8.360 nan 0.000 0.513 204 G N 2.285 110.976 108.800 -0.182 0.000 2.143 204 G HA2 -0.331 3.629 3.960 0.000 0.000 0.248 204 G HA3 -0.331 3.629 3.960 0.000 0.000 0.248 204 G C 0.168 175.018 174.900 -0.084 0.000 0.991 204 G CA 0.114 45.110 45.100 -0.173 0.000 0.689 204 G HN 0.197 nan 8.290 nan 0.000 0.522 205 K N 1.791 122.159 120.400 -0.054 0.000 2.502 205 K HA 0.336 4.656 4.320 0.000 0.000 0.244 205 K C 0.909 177.517 176.600 0.013 0.000 1.249 205 K CA 0.579 56.856 56.287 -0.016 0.000 1.193 205 K CB 0.035 32.523 32.500 -0.019 0.000 1.674 205 K HN 0.537 nan 8.250 nan 0.000 0.302 206 T N -3.232 111.341 114.554 0.031 0.000 2.927 206 T HA 0.609 4.959 4.350 0.000 0.000 0.286 206 T C -0.446 174.306 174.700 0.087 0.000 1.040 206 T CA -0.849 61.297 62.100 0.076 0.000 1.010 206 T CB 1.902 70.842 68.868 0.121 0.000 1.177 206 T HN 0.039 nan 8.240 nan 0.000 0.546 207 V N -0.295 119.692 119.914 0.122 0.000 2.971 207 V HA 0.777 4.897 4.120 0.000 0.000 0.309 207 V C -0.229 175.949 176.094 0.140 0.000 1.130 207 V CA -0.700 61.688 62.300 0.147 0.000 0.964 207 V CB 1.639 33.577 31.823 0.193 0.000 1.029 207 V HN 1.501 nan 8.190 nan 0.000 0.427 208 A N 3.977 126.872 122.820 0.126 0.000 2.366 208 A HA 0.509 4.829 4.320 0.000 0.000 0.249 208 A C 1.231 178.831 177.584 0.027 0.000 1.084 208 A CA 0.414 52.488 52.037 0.061 0.000 0.794 208 A CB 0.850 19.863 19.000 0.021 0.000 1.034 208 A HN 1.315 nan 8.150 nan 0.000 0.491 209 V N 1.370 121.279 119.914 -0.008 0.000 2.282 209 V HA -0.312 3.808 4.120 0.000 0.000 0.249 209 V C 2.476 178.514 176.094 -0.093 0.000 1.057 209 V CA 2.553 64.831 62.300 -0.035 0.000 1.032 209 V CB -1.356 30.444 31.823 -0.039 0.000 0.645 209 V HN 1.076 nan 8.190 nan 0.000 0.447 210 E N 0.349 120.442 120.200 -0.179 0.000 2.331 210 E HA -0.268 4.082 4.350 0.000 0.000 0.199 210 E C 1.249 177.641 176.600 -0.347 0.000 1.008 210 E CA 2.057 58.274 56.400 -0.306 0.000 0.843 210 E CB -0.407 29.022 29.700 -0.451 0.000 0.761 210 E HN 0.862 nan 8.360 nan 0.000 0.507 211 H N -0.117 118.967 119.070 0.022 0.000 2.662 211 H HA 0.444 5.000 4.556 0.000 0.000 0.268 211 H C -0.244 175.112 175.328 0.047 0.000 1.152 211 H CA -0.276 55.794 56.048 0.037 0.000 1.072 211 H CB 1.087 30.879 29.762 0.050 0.000 1.660 211 H HN 0.208 nan 8.280 nan 0.000 0.584 212 A N 2.293 125.156 122.820 0.072 0.000 2.404 212 A HA 0.325 4.645 4.320 0.000 0.000 0.273 212 A C 0.287 177.801 177.584 -0.118 0.000 1.144 212 A CA -0.068 51.958 52.037 -0.019 0.000 0.806 212 A CB -0.029 18.825 19.000 -0.244 0.000 1.080 212 A HN 0.653 nan 8.150 nan 0.000 0.509 213 E N 2.709 122.894 120.200 -0.026 0.000 2.423 213 E HA 0.596 4.946 4.350 0.000 0.000 0.280 213 E C -3.205 173.377 176.600 -0.030 0.000 1.030 213 E CA -2.036 54.338 56.400 -0.044 0.000 0.812 213 E CB 1.417 31.168 29.700 0.085 0.000 1.313 213 E HN 0.370 nan 8.360 nan 0.000 0.456 214 P HA 0.050 nan 4.420 nan 0.000 0.274 214 P C -0.129 176.877 177.300 -0.490 0.000 1.237 214 P CA -0.503 62.423 63.100 -0.291 0.000 0.793 214 P CB 1.106 32.569 31.700 -0.396 0.000 0.977 215 V N 2.817 122.521 119.914 -0.349 0.000 2.686 215 V HA 0.126 4.246 4.120 0.000 0.000 0.295 215 V C -0.832 175.003 176.094 -0.431 0.000 1.055 215 V CA -0.124 62.011 62.300 -0.276 0.000 1.050 215 V CB -0.574 31.169 31.823 -0.134 0.000 0.984 215 V HN 0.331 nan 8.190 nan 0.000 0.482 216 Y N 6.334 126.646 120.300 0.020 0.000 2.328 216 Y HA 0.459 5.009 4.550 -0.000 0.000 0.336 216 Y C 0.327 176.249 175.900 0.035 0.000 0.960 216 Y CA -0.645 57.477 58.100 0.037 0.000 1.134 216 Y CB 1.647 40.137 38.460 0.050 0.000 1.166 216 Y HN 0.461 nan 8.280 nan 0.000 0.464 217 L N 2.725 124.045 121.223 0.161 0.000 2.445 217 L HA 0.525 4.865 4.340 0.000 0.000 0.207 217 L C 1.141 178.100 176.870 0.150 0.000 1.053 217 L CA 0.906 55.825 54.840 0.132 0.000 0.841 217 L CB -0.161 41.964 42.059 0.111 0.000 1.074 217 L HN 0.746 nan 8.230 nan 0.000 0.479 218 R N 0.000 120.605 120.500 0.176 0.000 2.786 218 R HA 0.000 4.340 4.340 0.000 0.000 0.208 218 R CA 0.000 nan 56.100 nan 0.000 0.921 218 R CB 0.000 nan 30.300 nan 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535