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 2r0j_1_A DATA FIRST_RESID 2 DATA SEQUENCE IPRRITKETQ NLANEPPPGI MAVPVPENYR HFNILINGPD GTPYEGGTYK DATA SEQUENCE LELFLPEQYP MEPPKVRFLT KIYHPNIDKL GRICLDILKD KWSPALQIRT DATA SEQUENCE VLLSIQALLS SPEPDDPLDS KVAEHFKQDK NDAEHVARQW NKIYANN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.981 176.117 -0.227 0.000 1.063 2 I CA 0.000 60.980 61.300 -0.533 0.000 1.566 2 I CB 0.000 37.624 38.000 -0.627 0.000 1.214 3 P HA 0.131 nan 4.420 nan 0.000 0.264 3 P C 0.742 178.036 177.300 -0.010 0.000 1.183 3 P CA -0.295 62.800 63.100 -0.008 0.000 0.763 3 P CB 0.549 32.297 31.700 0.080 0.000 0.807 4 R N 3.497 123.997 120.500 0.001 0.000 2.105 4 R HA -0.188 4.154 4.340 0.003 0.000 0.239 4 R C 1.960 178.280 176.300 0.032 0.000 1.135 4 R CA 1.244 57.346 56.100 0.004 0.000 0.967 4 R CB -0.530 29.772 30.300 0.004 0.000 0.861 4 R HN 0.336 nan 8.270 nan 0.000 0.442 5 R N 1.349 121.881 120.500 0.055 0.000 2.105 5 R HA -0.086 4.256 4.340 0.003 0.000 0.239 5 R C 2.149 178.528 176.300 0.132 0.000 1.135 5 R CA 1.666 57.819 56.100 0.087 0.000 0.967 5 R CB -0.243 30.116 30.300 0.098 0.000 0.861 5 R HN 0.342 nan 8.270 nan 0.000 0.442 6 I N 0.074 120.733 120.570 0.148 0.000 2.286 6 I HA -0.211 3.961 4.170 0.003 0.000 0.245 6 I C 2.006 178.205 176.117 0.136 0.000 1.104 6 I CA 1.394 62.805 61.300 0.184 0.000 1.397 6 I CB -0.386 37.753 38.000 0.231 0.000 1.072 6 I HN 0.247 nan 8.210 nan 0.000 0.417 7 T N 0.711 115.299 114.554 0.057 0.000 2.684 7 T HA -0.273 4.079 4.350 0.003 0.000 0.267 7 T C 1.918 176.655 174.700 0.062 0.000 1.036 7 T CA 1.755 63.878 62.100 0.038 0.000 1.148 7 T CB -0.223 68.641 68.868 -0.008 0.000 0.863 7 T HN 0.283 nan 8.240 nan 0.000 0.436 8 K N 0.954 121.389 120.400 0.059 0.000 2.009 8 K HA -0.156 4.166 4.320 0.003 0.000 0.210 8 K C 2.320 178.962 176.600 0.069 0.000 1.049 8 K CA 1.616 57.936 56.287 0.055 0.000 0.929 8 K CB -0.062 32.466 32.500 0.047 0.000 0.714 8 K HN 0.408 nan 8.250 nan 0.000 0.440 9 E N -0.401 119.853 120.200 0.090 0.000 2.085 9 E HA -0.168 4.183 4.350 0.003 0.000 0.194 9 E C 2.040 178.699 176.600 0.098 0.000 0.994 9 E CA 1.746 58.194 56.400 0.081 0.000 0.801 9 E CB -0.152 29.601 29.700 0.088 0.000 0.743 9 E HN 0.408 nan 8.360 nan 0.000 0.453 10 T N 1.446 116.102 114.554 0.170 0.000 2.708 10 T HA -0.186 4.166 4.350 0.003 0.000 0.266 10 T C 1.934 176.728 174.700 0.156 0.000 1.037 10 T CA 1.284 63.537 62.100 0.254 0.000 1.146 10 T CB -0.220 68.813 68.868 0.276 0.000 0.865 10 T HN 0.191 nan 8.240 nan 0.000 0.435 11 Q N 0.740 120.601 119.800 0.101 0.000 2.096 11 Q HA -0.160 4.182 4.340 0.003 0.000 0.204 11 Q C 2.400 178.435 176.000 0.058 0.000 0.982 11 Q CA 1.582 57.426 55.803 0.068 0.000 0.850 11 Q CB -0.263 28.504 28.738 0.047 0.000 0.901 11 Q HN 0.455 nan 8.270 nan 0.000 0.422 12 N N 0.593 119.325 118.700 0.054 0.000 2.120 12 N HA -0.148 4.593 4.740 0.003 0.000 0.188 12 N C 1.540 177.073 175.510 0.039 0.000 1.024 12 N CA 1.093 54.167 53.050 0.039 0.000 0.852 12 N CB -0.135 38.371 38.487 0.032 0.000 1.003 12 N HN 0.157 nan 8.380 nan 0.000 0.424 13 L N -0.514 120.737 121.223 0.048 0.000 2.141 13 L HA 0.004 4.346 4.340 0.003 0.000 0.209 13 L C 2.363 179.270 176.870 0.061 0.000 1.094 13 L CA 1.063 55.929 54.840 0.042 0.000 0.763 13 L CB -0.441 41.637 42.059 0.031 0.000 0.908 13 L HN 0.269 nan 8.230 nan 0.000 0.437 14 A N -0.077 122.790 122.820 0.078 0.000 1.930 14 A HA -0.117 4.205 4.320 0.003 0.000 0.215 14 A C 1.976 179.588 177.584 0.047 0.000 1.176 14 A CA 1.390 53.469 52.037 0.070 0.000 0.632 14 A CB -0.288 18.757 19.000 0.074 0.000 0.819 14 A HN 0.379 nan 8.150 nan 0.000 0.445 15 N N -0.121 118.604 118.700 0.042 0.000 2.368 15 N HA 0.014 4.755 4.740 0.003 0.000 0.176 15 N C -0.064 175.462 175.510 0.027 0.000 1.021 15 N CA 0.730 53.798 53.050 0.031 0.000 0.888 15 N CB 0.234 38.738 38.487 0.029 0.000 0.995 15 N HN 0.353 nan 8.380 nan 0.000 0.437 16 E N 0.543 120.759 120.200 0.027 0.000 4.129 16 E HA 0.246 4.597 4.350 0.003 0.000 0.222 16 E C -2.514 174.099 176.600 0.021 0.000 1.179 16 E CA -1.402 55.011 56.400 0.022 0.000 1.334 16 E CB 1.356 31.068 29.700 0.019 0.000 1.202 16 E HN 0.260 nan 8.360 nan 0.000 0.428 17 P HA 0.184 nan 4.420 nan 0.000 0.269 17 P C -2.471 174.840 177.300 0.018 0.000 1.215 17 P CA -1.237 61.876 63.100 0.021 0.000 0.780 17 P CB -0.074 31.642 31.700 0.027 0.000 0.898 18 P HA 0.214 nan 4.420 nan 0.000 0.269 18 P C -2.350 174.962 177.300 0.020 0.000 1.209 18 P CA -1.184 61.925 63.100 0.014 0.000 0.776 18 P CB -1.216 30.489 31.700 0.009 0.000 0.876 19 P HA 0.024 nan 4.420 nan 0.000 0.264 19 P C 1.039 178.360 177.300 0.034 0.000 1.183 19 P CA 1.381 64.498 63.100 0.028 0.000 0.763 19 P CB 0.004 31.721 31.700 0.028 0.000 0.807 20 G N 2.248 111.072 108.800 0.040 0.000 2.179 20 G HA2 -0.236 3.726 3.960 0.003 0.000 0.260 20 G HA3 -0.236 3.726 3.960 0.003 0.000 0.260 20 G C 0.041 174.969 174.900 0.046 0.000 0.977 20 G CA -0.198 44.932 45.100 0.051 0.000 0.641 20 G HN 0.505 nan 8.290 nan 0.000 0.533 21 I N 0.751 121.340 120.570 0.032 0.000 2.465 21 I HA 0.617 4.789 4.170 0.003 0.000 0.291 21 I C 0.213 176.344 176.117 0.023 0.000 1.014 21 I CA -0.736 60.577 61.300 0.021 0.000 1.093 21 I CB 1.799 39.802 38.000 0.004 0.000 1.267 21 I HN -0.019 nan 8.210 nan 0.000 0.431 22 M N 5.096 124.711 119.600 0.025 0.000 2.393 22 M HA 0.725 5.206 4.480 0.003 0.000 0.316 22 M C -0.844 175.483 176.300 0.044 0.000 1.087 22 M CA -0.634 54.688 55.300 0.036 0.000 0.937 22 M CB 2.530 35.154 32.600 0.041 0.000 1.668 22 M HN 0.664 nan 8.290 nan 0.000 0.438 23 A N 2.679 125.543 122.820 0.074 0.000 2.385 23 A HA 0.752 5.074 4.320 0.003 0.000 0.290 23 A C -1.649 176.100 177.584 0.274 0.000 1.094 23 A CA -0.700 51.420 52.037 0.140 0.000 0.729 23 A CB 1.561 20.578 19.000 0.029 0.000 1.194 23 A HN 0.675 nan 8.150 nan 0.000 0.442 24 V N 4.210 124.304 119.914 0.300 0.000 2.760 24 V HA 0.718 4.840 4.120 0.003 0.000 0.309 24 V C -2.818 173.280 176.094 0.006 0.000 1.077 24 V CA -2.262 60.141 62.300 0.171 0.000 0.910 24 V CB 2.544 34.412 31.823 0.076 0.000 1.008 24 V HN 0.707 nan 8.190 nan 0.000 0.424 25 P HA 0.159 nan 4.420 nan 0.000 0.269 25 P C -0.629 176.526 177.300 -0.240 0.000 1.215 25 P CA 0.093 62.808 63.100 -0.642 0.000 0.780 25 P CB 0.514 31.864 31.700 -0.582 0.000 0.898 26 V N 4.950 124.756 119.914 -0.180 0.000 2.614 26 V HA 0.111 4.232 4.120 0.003 0.000 0.291 26 V C -1.873 174.168 176.094 -0.088 0.000 1.049 26 V CA -1.339 60.912 62.300 -0.083 0.000 1.038 26 V CB 0.093 31.881 31.823 -0.058 0.000 0.980 26 V HN 0.570 nan 8.190 nan 0.000 0.481 27 P HA 0.016 nan 4.420 nan 0.000 0.261 27 P C 0.460 177.738 177.300 -0.038 0.000 1.173 27 P CA 0.518 63.591 63.100 -0.045 0.000 0.760 27 P CB 0.092 31.770 31.700 -0.036 0.000 0.783 28 E N 0.402 120.592 120.200 -0.017 0.000 3.065 28 E HA -0.270 4.082 4.350 0.003 0.000 0.277 28 E C -0.207 176.395 176.600 0.004 0.000 1.008 28 E CA 0.623 57.025 56.400 0.004 0.000 0.864 28 E CB -1.319 28.379 29.700 -0.004 0.000 1.439 28 E HN 0.555 nan 8.360 nan 0.000 0.445 29 N N -0.027 118.661 118.700 -0.019 0.000 2.750 29 N HA 0.077 4.819 4.740 0.003 0.000 0.253 29 N C 0.144 175.610 175.510 -0.073 0.000 1.408 29 N CA -0.082 52.937 53.050 -0.053 0.000 0.780 29 N CB 0.516 38.966 38.487 -0.063 0.000 1.191 29 N HN 0.200 nan 8.380 nan 0.000 0.511 30 Y N 0.549 120.820 120.300 -0.048 0.000 2.483 30 Y HA 0.053 4.604 4.550 0.003 0.000 0.291 30 Y C 1.623 177.461 175.900 -0.104 0.000 1.143 30 Y CA 0.843 58.874 58.100 -0.115 0.000 1.289 30 Y CB -0.115 38.315 38.460 -0.049 0.000 0.983 30 Y HN 0.074 nan 8.280 nan 0.000 0.556 31 R N -0.667 119.659 120.500 -0.290 0.000 2.297 31 R HA 0.069 4.410 4.340 0.003 0.000 0.197 31 R C -0.294 176.113 176.300 0.179 0.000 0.943 31 R CA 0.259 56.303 56.100 -0.093 0.000 1.038 31 R CB -0.144 30.049 30.300 -0.178 0.000 0.957 31 R HN 0.387 nan 8.270 nan 0.000 0.484 32 H N -0.683 118.407 119.070 0.033 0.000 2.469 32 H HA 0.345 4.902 4.556 0.003 0.000 0.342 32 H C -1.249 174.023 175.328 -0.094 0.000 1.115 32 H CA -0.403 55.709 56.048 0.106 0.000 1.204 32 H CB 0.734 30.513 29.762 0.028 0.000 1.492 32 H HN -0.183 nan 8.280 nan 0.000 0.499 33 F N 1.940 121.875 119.950 -0.025 0.000 2.551 33 F HA 0.321 4.849 4.527 0.002 0.000 0.316 33 F C -0.136 175.693 175.800 0.048 0.000 1.089 33 F CA -0.838 57.171 58.000 0.015 0.000 0.915 33 F CB 1.730 40.693 39.000 -0.061 0.000 1.186 33 F HN 0.537 nan 8.300 nan 0.000 0.456 34 N N 3.061 121.895 118.700 0.223 0.000 2.426 34 N HA 0.624 5.366 4.740 0.003 0.000 0.275 34 N C -1.286 174.293 175.510 0.116 0.000 1.019 34 N CA -0.367 52.766 53.050 0.138 0.000 0.941 34 N CB 1.363 39.903 38.487 0.087 0.000 1.123 34 N HN 0.370 nan 8.380 nan 0.000 0.486 35 I N 2.431 123.032 120.570 0.052 0.000 2.569 35 I HA 0.391 4.563 4.170 0.003 0.000 0.296 35 I C -0.761 175.348 176.117 -0.013 0.000 1.028 35 I CA -0.686 60.619 61.300 0.008 0.000 1.082 35 I CB 1.770 39.735 38.000 -0.059 0.000 1.264 35 I HN 0.245 nan 8.210 nan 0.000 0.429 36 L N 6.620 127.844 121.223 0.002 0.000 2.356 36 L HA 0.606 4.947 4.340 0.003 0.000 0.277 36 L C -0.876 176.008 176.870 0.023 0.000 0.996 36 L CA -0.467 54.382 54.840 0.015 0.000 0.822 36 L CB 1.901 43.979 42.059 0.031 0.000 1.256 36 L HN 0.430 nan 8.230 nan 0.000 0.413 37 I N 2.895 123.496 120.570 0.052 0.000 2.436 37 I HA 0.314 4.486 4.170 0.003 0.000 0.289 37 I C -0.472 175.759 176.117 0.191 0.000 1.010 37 I CA -0.801 60.547 61.300 0.080 0.000 1.098 37 I CB 1.860 39.873 38.000 0.023 0.000 1.266 37 I HN 0.531 nan 8.210 nan 0.000 0.434 38 N N 4.021 122.816 118.700 0.158 0.000 2.513 38 N HA 0.165 4.907 4.740 0.003 0.000 0.268 38 N C 0.264 175.928 175.510 0.256 0.000 1.180 38 N CA -0.014 53.157 53.050 0.203 0.000 0.948 38 N CB 1.335 39.902 38.487 0.134 0.000 1.083 38 N HN 0.798 nan 8.380 nan 0.000 0.455 39 G N 2.070 111.096 108.800 0.377 0.000 2.340 39 G HA2 0.175 4.137 3.960 0.003 0.000 0.245 39 G HA3 0.175 4.137 3.960 0.003 0.000 0.245 39 G C -2.341 172.705 174.900 0.242 0.000 1.294 39 G CA -0.512 44.805 45.100 0.362 0.000 0.896 39 G HN 0.336 nan 8.290 nan 0.000 0.522 40 P HA 0.094 nan 4.420 nan 0.000 0.271 40 P C -0.182 177.200 177.300 0.135 0.000 1.218 40 P CA -0.382 62.806 63.100 0.146 0.000 0.780 40 P CB 0.741 32.518 31.700 0.129 0.000 0.901 41 D N 1.484 121.944 120.400 0.100 0.000 2.478 41 D HA 0.210 4.852 4.640 0.003 0.000 0.234 41 D C 1.600 177.941 176.300 0.068 0.000 1.154 41 D CA 1.688 55.736 54.000 0.079 0.000 0.874 41 D CB -0.076 40.761 40.800 0.061 0.000 1.198 41 D HN 0.682 nan 8.370 nan 0.000 0.455 42 G N 0.776 109.608 108.800 0.053 0.000 2.143 42 G HA2 -0.222 3.740 3.960 0.003 0.000 0.249 42 G HA3 -0.222 3.740 3.960 0.003 0.000 0.249 42 G C 0.467 175.385 174.900 0.029 0.000 0.981 42 G CA 0.704 45.826 45.100 0.037 0.000 0.665 42 G HN 0.860 nan 8.290 nan 0.000 0.528 43 T N -3.511 111.062 114.554 0.032 0.000 2.907 43 T HA 0.778 5.130 4.350 0.003 0.000 0.290 43 T C -1.424 173.207 174.700 -0.115 0.000 1.066 43 T CA -0.908 61.180 62.100 -0.020 0.000 1.012 43 T CB 2.922 71.847 68.868 0.095 0.000 1.184 43 T HN -0.097 nan 8.240 nan 0.000 0.522 44 P HA -0.009 nan 4.420 nan 0.000 0.230 44 P C 0.440 177.581 177.300 -0.266 0.000 1.158 44 P CA 0.816 63.722 63.100 -0.323 0.000 0.769 44 P CB -0.266 31.165 31.700 -0.449 0.000 0.807 45 Y N -0.087 120.319 120.300 0.177 0.000 2.490 45 Y HA 0.188 4.740 4.550 0.003 0.000 0.281 45 Y C 1.232 177.283 175.900 0.253 0.000 1.174 45 Y CA -0.967 57.290 58.100 0.261 0.000 1.295 45 Y CB -0.972 37.580 38.460 0.153 0.000 1.062 45 Y HN 0.035 nan 8.280 nan 0.000 0.522 46 E N 0.825 121.156 120.200 0.218 0.000 2.529 46 E HA 0.182 4.534 4.350 0.003 0.000 0.259 46 E C 1.237 177.940 176.600 0.173 0.000 0.966 46 E CA 1.110 57.616 56.400 0.177 0.000 0.937 46 E CB 0.026 29.789 29.700 0.105 0.000 0.923 46 E HN 0.622 nan 8.360 nan 0.000 0.468 47 G N 2.741 111.640 108.800 0.165 0.000 2.241 47 G HA2 -0.245 3.716 3.960 0.003 0.000 0.244 47 G HA3 -0.245 3.716 3.960 0.003 0.000 0.244 47 G C 0.425 175.409 174.900 0.141 0.000 0.998 47 G CA -0.055 45.123 45.100 0.130 0.000 0.621 47 G HN 0.880 nan 8.290 nan 0.000 0.519 48 G N -0.529 108.405 108.800 0.224 0.000 2.451 48 G HA2 0.610 4.572 3.960 0.003 0.000 0.303 48 G HA3 0.610 4.572 3.960 0.003 0.000 0.303 48 G C -0.364 174.625 174.900 0.148 0.000 1.166 48 G CA 0.622 45.822 45.100 0.167 0.000 0.884 48 G HN 0.634 nan 8.290 nan 0.000 0.514 49 T N 0.567 115.085 114.554 -0.060 0.000 2.824 49 T HA 0.426 4.778 4.350 0.003 0.000 0.282 49 T C -1.334 173.208 174.700 -0.262 0.000 0.993 49 T CA -0.089 62.003 62.100 -0.012 0.000 0.967 49 T CB 1.056 69.929 68.868 0.008 0.000 0.960 49 T HN 0.345 nan 8.240 nan 0.000 0.441 50 Y N 1.966 122.326 120.300 0.100 0.000 2.331 50 Y HA 0.419 4.971 4.550 0.003 0.000 0.338 50 Y C 0.784 176.676 175.900 -0.013 0.000 0.992 50 Y CA -0.927 57.234 58.100 0.101 0.000 1.121 50 Y CB 1.258 39.827 38.460 0.180 0.000 1.184 50 Y HN 0.332 nan 8.280 nan 0.000 0.469 51 K N 4.348 124.784 120.400 0.060 0.000 2.234 51 K HA 0.568 4.889 4.320 0.003 0.000 0.282 51 K C -1.317 175.236 176.600 -0.079 0.000 1.039 51 K CA -0.509 55.779 56.287 0.000 0.000 0.928 51 K CB 0.938 33.448 32.500 0.017 0.000 1.039 51 K HN 0.413 nan 8.250 nan 0.000 0.470 52 L N 1.625 122.762 121.223 -0.144 0.000 2.327 52 L HA 0.407 4.748 4.340 0.003 0.000 0.258 52 L C -0.333 176.493 176.870 -0.073 0.000 1.024 52 L CA -0.642 54.069 54.840 -0.214 0.000 0.825 52 L CB 1.896 43.706 42.059 -0.415 0.000 1.386 52 L HN 0.687 nan 8.230 nan 0.000 0.417 53 E N 1.070 121.244 120.200 -0.044 0.000 2.336 53 E HA 0.789 5.140 4.350 0.003 0.000 0.267 53 E C -1.565 174.991 176.600 -0.074 0.000 0.906 53 E CA -0.911 55.500 56.400 0.017 0.000 0.781 53 E CB 2.999 32.794 29.700 0.158 0.000 1.261 53 E HN 0.491 nan 8.360 nan 0.000 0.436 54 L N 2.244 123.375 121.223 -0.153 0.000 2.445 54 L HA 0.674 5.015 4.340 0.003 0.000 0.262 54 L C -1.955 174.725 176.870 -0.316 0.000 0.974 54 L CA -0.982 53.741 54.840 -0.194 0.000 0.822 54 L CB 1.935 43.878 42.059 -0.192 0.000 1.339 54 L HN 0.709 nan 8.230 nan 0.000 0.409 55 F N 4.962 124.663 119.950 -0.415 0.000 2.529 55 F HA 0.576 5.104 4.527 0.003 0.000 0.320 55 F C -1.524 174.113 175.800 -0.273 0.000 1.118 55 F CA -0.989 56.794 58.000 -0.361 0.000 0.915 55 F CB 1.626 40.476 39.000 -0.250 0.000 1.161 55 F HN 0.257 nan 8.300 nan 0.000 0.445 56 L N 8.481 129.253 121.223 -0.752 0.000 2.282 56 L HA 0.370 4.712 4.340 0.003 0.000 0.287 56 L C -2.115 173.987 176.870 -1.280 0.000 1.075 56 L CA -1.881 52.419 54.840 -0.901 0.000 0.839 56 L CB 0.520 42.193 42.059 -0.644 0.000 1.219 56 L HN 0.432 nan 8.230 nan 0.000 0.434 57 P HA 0.037 nan 4.420 nan 0.000 0.271 57 P C 0.263 177.386 177.300 -0.295 0.000 1.233 57 P CA -0.225 62.440 63.100 -0.724 0.000 0.789 57 P CB 0.901 32.436 31.700 -0.275 0.000 0.951 58 E N 0.063 120.196 120.200 -0.112 0.000 2.209 58 E HA -0.196 4.156 4.350 0.003 0.000 0.196 58 E C 1.355 177.971 176.600 0.027 0.000 0.993 58 E CA 1.009 57.404 56.400 -0.008 0.000 0.819 58 E CB -0.126 29.599 29.700 0.041 0.000 0.745 58 E HN 0.396 nan 8.360 nan 0.000 0.477 59 Q N -0.362 119.448 119.800 0.016 0.000 2.365 59 Q HA 0.019 4.361 4.340 0.003 0.000 0.203 59 Q C -0.442 175.586 176.000 0.047 0.000 0.929 59 Q CA 0.024 55.846 55.803 0.030 0.000 0.948 59 Q CB -0.268 28.484 28.738 0.022 0.000 1.043 59 Q HN 0.322 nan 8.270 nan 0.000 0.505 60 Y N 3.366 123.613 120.300 -0.089 0.000 2.610 60 Y HA 0.015 4.567 4.550 0.003 0.000 0.332 60 Y C -1.266 174.648 175.900 0.023 0.000 1.201 60 Y CA -1.098 56.964 58.100 -0.063 0.000 1.465 60 Y CB 0.869 39.240 38.460 -0.149 0.000 1.283 60 Y HN 0.022 nan 8.280 nan 0.000 0.563 61 P HA -0.014 nan 4.420 nan 0.000 0.262 61 P C 0.998 178.267 177.300 -0.052 0.000 1.304 61 P CA 0.470 63.103 63.100 -0.778 0.000 0.859 61 P CB 0.313 31.544 31.700 -0.782 0.000 1.310 62 M N 0.042 119.646 119.600 0.007 0.000 2.159 62 M HA -0.015 4.467 4.480 0.003 0.000 0.263 62 M C 0.857 177.296 176.300 0.232 0.000 1.063 62 M CA 1.391 56.762 55.300 0.118 0.000 1.110 62 M CB -0.755 31.877 32.600 0.053 0.000 1.374 62 M HN 0.106 nan 8.290 nan 0.000 0.411 63 E N 0.426 120.684 120.200 0.097 0.000 2.212 63 E HA 0.329 4.680 4.350 0.003 0.000 0.270 63 E C -2.286 174.067 176.600 -0.411 0.000 0.956 63 E CA -2.106 54.268 56.400 -0.043 0.000 0.825 63 E CB 1.216 30.893 29.700 -0.040 0.000 1.167 63 E HN 0.064 nan 8.360 nan 0.000 0.400 64 P HA 0.170 nan 4.420 nan 0.000 0.274 64 P C -2.580 174.297 177.300 -0.705 0.000 1.237 64 P CA -1.606 60.602 63.100 -1.485 0.000 0.793 64 P CB -0.334 30.723 31.700 -1.071 0.000 0.977 65 P HA 0.150 nan 4.420 nan 0.000 0.270 65 P C -0.476 176.621 177.300 -0.338 0.000 1.223 65 P CA 0.276 63.069 63.100 -0.510 0.000 0.785 65 P CB 0.342 31.747 31.700 -0.492 0.000 0.923 66 K N 0.808 121.076 120.400 -0.220 0.000 2.274 66 K HA 0.591 4.913 4.320 0.003 0.000 0.262 66 K C -1.088 175.458 176.600 -0.089 0.000 0.961 66 K CA -0.795 55.431 56.287 -0.102 0.000 0.833 66 K CB 1.542 34.052 32.500 0.018 0.000 1.102 66 K HN 0.142 nan 8.250 nan 0.000 0.436 67 V N 3.099 122.967 119.914 -0.075 0.000 2.841 67 V HA 0.562 4.684 4.120 0.003 0.000 0.310 67 V C -0.790 175.291 176.094 -0.021 0.000 1.090 67 V CA -1.034 61.221 62.300 -0.076 0.000 0.930 67 V CB 2.014 33.773 31.823 -0.108 0.000 1.014 67 V HN 0.900 nan 8.190 nan 0.000 0.425 68 R N 2.198 122.688 120.500 -0.016 0.000 2.707 68 R HA 0.676 5.017 4.340 0.003 0.000 0.272 68 R C -1.816 174.511 176.300 0.046 0.000 1.011 68 R CA -0.749 55.391 56.100 0.067 0.000 0.893 68 R CB 1.395 31.738 30.300 0.073 0.000 1.233 68 R HN 0.351 nan 8.270 nan 0.000 0.464 69 F N 1.656 121.606 119.950 -0.001 0.000 2.429 69 F HA 0.283 4.812 4.527 0.003 0.000 0.348 69 F C 1.300 177.128 175.800 0.046 0.000 1.109 69 F CA -0.384 57.635 58.000 0.032 0.000 1.232 69 F CB 1.073 40.093 39.000 0.035 0.000 1.157 69 F HN 0.431 nan 8.300 nan 0.000 0.564 70 L N 0.499 121.833 121.223 0.185 0.000 2.500 70 L HA 0.131 4.473 4.340 0.003 0.000 0.219 70 L C 0.570 177.537 176.870 0.162 0.000 1.057 70 L CA 0.381 55.300 54.840 0.130 0.000 0.854 70 L CB -0.136 41.964 42.059 0.068 0.000 1.078 70 L HN 0.472 nan 8.230 nan 0.000 0.480 71 T N 1.669 116.375 114.554 0.253 0.000 2.869 71 T HA 0.115 4.466 4.350 0.003 0.000 0.295 71 T C 0.097 174.982 174.700 0.307 0.000 0.987 71 T CA -0.250 61.997 62.100 0.245 0.000 1.109 71 T CB 1.644 70.645 68.868 0.221 0.000 0.932 71 T HN 0.036 nan 8.240 nan 0.000 0.518 72 K N 3.240 123.716 120.400 0.128 0.000 2.382 72 K HA 0.469 4.791 4.320 0.003 0.000 0.275 72 K C -0.688 176.125 176.600 0.355 0.000 1.009 72 K CA -0.234 56.079 56.287 0.043 0.000 0.970 72 K CB 0.377 32.539 32.500 -0.563 0.000 0.934 72 K HN 0.617 nan 8.250 nan 0.000 0.479 73 I N 3.603 124.464 120.570 0.486 0.000 2.787 73 I HA 0.189 4.361 4.170 0.003 0.000 0.294 73 I C -2.030 174.429 176.117 0.570 0.000 1.365 73 I CA -0.989 60.668 61.300 0.595 0.000 1.029 73 I CB 1.500 39.582 38.000 0.136 0.000 1.313 73 I HN 0.748 nan 8.210 nan 0.000 0.431 74 Y N 7.344 127.827 120.300 0.305 0.000 2.434 74 Y HA 0.535 5.086 4.550 0.003 0.000 0.341 74 Y C -0.892 175.142 175.900 0.224 0.000 0.965 74 Y CA 0.051 58.117 58.100 -0.057 0.000 1.205 74 Y CB 0.131 38.191 38.460 -0.666 0.000 1.121 74 Y HN 0.472 nan 8.280 nan 0.000 0.507 75 H N 7.476 126.415 119.070 -0.217 0.000 3.086 75 H HA 0.256 4.814 4.556 0.003 0.000 0.353 75 H C -2.521 172.474 175.328 -0.555 0.000 1.134 75 H CA -1.872 53.914 56.048 -0.437 0.000 1.248 75 H CB 3.065 32.552 29.762 -0.459 0.000 1.878 75 H HN 0.329 nan 8.280 nan 0.000 0.527 76 P HA -0.036 nan 4.420 nan 0.000 0.226 76 P C 0.449 177.653 177.300 -0.160 0.000 1.153 76 P CA 0.828 63.651 63.100 -0.462 0.000 0.777 76 P CB 0.671 32.019 31.700 -0.588 0.000 0.794 77 N N -0.488 118.246 118.700 0.057 0.000 2.205 77 N HA 0.189 4.930 4.740 0.003 0.000 0.201 77 N C 0.269 175.717 175.510 -0.103 0.000 1.128 77 N CA 0.110 53.155 53.050 -0.009 0.000 0.867 77 N CB 1.062 39.560 38.487 0.018 0.000 0.996 77 N HN 0.263 nan 8.380 nan 0.000 0.503 78 I N 1.481 121.967 120.570 -0.141 0.000 2.447 78 I HA 0.144 4.316 4.170 0.003 0.000 0.287 78 I C -0.357 175.691 176.117 -0.115 0.000 1.023 78 I CA -1.028 60.136 61.300 -0.227 0.000 1.083 78 I CB 1.723 39.394 38.000 -0.548 0.000 1.245 78 I HN -0.107 nan 8.210 nan 0.000 0.434 79 D N 5.661 126.028 120.400 -0.055 0.000 2.506 79 D HA 0.216 4.858 4.640 0.003 0.000 0.272 79 D C 0.617 176.938 176.300 0.035 0.000 1.214 79 D CA -0.523 53.476 54.000 -0.003 0.000 1.067 79 D CB 0.940 41.742 40.800 0.004 0.000 1.117 79 D HN 0.304 nan 8.370 nan 0.000 0.578 80 K N -0.944 119.493 120.400 0.062 0.000 2.280 80 K HA 0.035 4.357 4.320 0.003 0.000 0.202 80 K C 1.341 177.971 176.600 0.050 0.000 1.047 80 K CA 0.674 57.008 56.287 0.078 0.000 0.942 80 K CB -0.210 32.335 32.500 0.075 0.000 0.739 80 K HN 0.392 nan 8.250 nan 0.000 0.457 81 L N -0.104 121.145 121.223 0.043 0.000 2.685 81 L HA 0.167 4.509 4.340 0.003 0.000 0.233 81 L C 0.919 177.826 176.870 0.061 0.000 1.173 81 L CA -0.009 54.856 54.840 0.041 0.000 0.961 81 L CB 0.180 42.258 42.059 0.032 0.000 1.217 81 L HN 0.285 nan 8.230 nan 0.000 0.478 82 G N 0.252 109.096 108.800 0.074 0.000 2.155 82 G HA2 -0.359 3.602 3.960 0.003 0.000 0.257 82 G HA3 -0.359 3.602 3.960 0.003 0.000 0.257 82 G C 0.457 175.433 174.900 0.127 0.000 0.983 82 G CA 0.406 45.586 45.100 0.133 0.000 0.676 82 G HN 0.523 nan 8.290 nan 0.000 0.528 83 R N -0.090 120.446 120.500 0.060 0.000 2.389 83 R HA 0.745 5.087 4.340 0.003 0.000 0.295 83 R C 0.273 176.586 176.300 0.021 0.000 1.075 83 R CA 0.290 56.418 56.100 0.047 0.000 1.005 83 R CB 0.277 30.593 30.300 0.027 0.000 0.987 83 R HN 0.713 nan 8.270 nan 0.000 0.452 84 I N 1.882 122.474 120.570 0.036 0.000 2.312 84 I HA 0.210 4.382 4.170 0.003 0.000 0.290 84 I C 0.214 176.325 176.117 -0.009 0.000 1.008 84 I CA -0.739 60.566 61.300 0.008 0.000 1.226 84 I CB 1.779 39.820 38.000 0.068 0.000 1.371 84 I HN 0.709 nan 8.210 nan 0.000 0.468 85 C N 8.717 127.998 119.300 -0.032 0.000 2.252 85 C HA 0.585 5.046 4.460 0.003 0.000 0.342 85 C C -0.415 174.566 174.990 -0.015 0.000 1.110 85 C CA -0.252 58.755 59.018 -0.019 0.000 1.581 85 C CB -1.171 26.555 27.740 -0.024 0.000 2.087 85 C HN 0.616 nan 8.230 nan 0.000 0.500 86 L N 6.150 127.373 121.223 0.001 0.000 2.470 86 L HA 0.476 4.818 4.340 0.003 0.000 0.268 86 L C 0.622 177.510 176.870 0.030 0.000 0.964 86 L CA 0.321 55.167 54.840 0.010 0.000 0.839 86 L CB 1.502 43.567 42.059 0.011 0.000 1.276 86 L HN 0.529 nan 8.230 nan 0.000 0.403 87 D N 3.222 123.641 120.400 0.033 0.000 2.182 87 D HA -0.147 4.495 4.640 0.003 0.000 0.201 87 D C 1.871 178.222 176.300 0.085 0.000 0.986 87 D CA 2.139 56.167 54.000 0.048 0.000 0.847 87 D CB 0.098 40.918 40.800 0.034 0.000 0.942 87 D HN 0.739 nan 8.370 nan 0.000 0.467 88 I N -2.224 118.407 120.570 0.103 0.000 3.001 88 I HA -0.057 4.115 4.170 0.003 0.000 0.268 88 I C 1.610 177.893 176.117 0.277 0.000 1.267 88 I CA 0.697 62.106 61.300 0.182 0.000 1.472 88 I CB -0.267 37.830 38.000 0.162 0.000 1.089 88 I HN -0.123 nan 8.210 nan 0.000 0.468 89 L N 0.385 121.693 121.223 0.141 0.000 2.592 89 L HA 0.212 4.554 4.340 0.003 0.000 0.227 89 L C 1.281 178.176 176.870 0.043 0.000 1.127 89 L CA 0.439 55.314 54.840 0.058 0.000 0.884 89 L CB -0.199 41.862 42.059 0.004 0.000 1.065 89 L HN 0.323 nan 8.230 nan 0.000 0.457 90 K N -1.178 119.282 120.400 0.099 0.000 2.769 90 K HA 0.220 4.542 4.320 0.003 0.000 0.313 90 K C 0.346 177.021 176.600 0.124 0.000 0.981 90 K CA -0.729 55.605 56.287 0.078 0.000 1.048 90 K CB 0.027 32.556 32.500 0.048 0.000 3.495 90 K HN -0.296 nan 8.250 nan 0.000 1.181 91 D N 1.335 121.789 120.400 0.089 0.000 2.347 91 D HA -0.008 4.633 4.640 0.003 0.000 0.215 91 D C 0.682 177.034 176.300 0.087 0.000 0.976 91 D CA 0.954 55.005 54.000 0.084 0.000 0.884 91 D CB 0.221 41.052 40.800 0.051 0.000 0.915 91 D HN 0.207 nan 8.370 nan 0.000 0.526 92 K N -0.081 120.375 120.400 0.094 0.000 2.387 92 K HA 0.022 4.344 4.320 0.003 0.000 0.198 92 K C 0.757 177.408 176.600 0.086 0.000 1.022 92 K CA -0.444 55.880 56.287 0.063 0.000 1.128 92 K CB 0.573 33.095 32.500 0.036 0.000 0.853 92 K HN 0.193 nan 8.250 nan 0.000 0.523 93 W N 2.816 124.111 121.300 -0.008 0.000 2.231 93 W HA -0.004 4.658 4.660 0.003 0.000 0.341 93 W C -0.121 176.386 176.519 -0.020 0.000 1.298 93 W CA 0.982 58.322 57.345 -0.009 0.000 1.266 93 W CB 0.706 30.166 29.460 0.000 0.000 1.172 93 W HN -0.007 nan 8.180 nan 0.000 0.568 94 S N 5.217 120.198 115.700 -1.199 0.000 2.588 94 S HA 0.469 4.941 4.470 0.003 0.000 0.275 94 S C -2.104 171.670 174.600 -1.376 0.000 1.130 94 S CA -1.334 56.269 58.200 -0.995 0.000 0.855 94 S CB 2.305 65.225 63.200 -0.467 0.000 1.116 94 S HN 0.315 nan 8.310 nan 0.000 0.472 95 P HA 0.106 nan 4.420 nan 0.000 0.228 95 P C 1.203 178.293 177.300 -0.350 0.000 1.151 95 P CA 1.152 64.033 63.100 -0.366 0.000 0.770 95 P CB -0.288 31.313 31.700 -0.164 0.000 0.786 96 A N -0.739 121.855 122.820 -0.377 0.000 2.066 96 A HA 0.007 4.329 4.320 0.003 0.000 0.218 96 A C 1.355 178.762 177.584 -0.295 0.000 1.157 96 A CA 0.557 52.431 52.037 -0.273 0.000 0.670 96 A CB -0.915 17.954 19.000 -0.218 0.000 0.804 96 A HN 0.139 nan 8.150 nan 0.000 0.453 97 L N -0.574 120.343 121.223 -0.510 0.000 2.479 97 L HA 0.364 4.706 4.340 0.003 0.000 0.249 97 L C 0.556 177.321 176.870 -0.175 0.000 1.178 97 L CA -0.536 54.056 54.840 -0.414 0.000 0.811 97 L CB 0.489 42.155 42.059 -0.654 0.000 1.187 97 L HN 0.644 nan 8.230 nan 0.000 0.480 98 Q N -1.032 118.816 119.800 0.081 0.000 2.707 98 Q HA 0.377 4.719 4.340 0.003 0.000 0.307 98 Q C 0.414 176.582 176.000 0.280 0.000 0.934 98 Q CA -0.881 55.087 55.803 0.274 0.000 0.753 98 Q CB 1.613 30.434 28.738 0.137 0.000 1.478 98 Q HN 0.401 nan 8.270 nan 0.000 0.458 99 I N 0.178 120.861 120.570 0.189 0.000 2.226 99 I HA -0.245 3.927 4.170 0.003 0.000 0.245 99 I C 2.705 178.809 176.117 -0.021 0.000 1.100 99 I CA 1.546 62.846 61.300 0.001 0.000 1.374 99 I CB -0.312 37.555 38.000 -0.222 0.000 1.057 99 I HN 0.679 nan 8.210 nan 0.000 0.413 100 R N 0.525 121.020 120.500 -0.009 0.000 2.091 100 R HA -0.186 4.156 4.340 0.003 0.000 0.238 100 R C 2.295 178.599 176.300 0.006 0.000 1.136 100 R CA 2.270 58.361 56.100 -0.015 0.000 0.959 100 R CB -0.316 29.983 30.300 -0.002 0.000 0.856 100 R HN 0.297 nan 8.270 nan 0.000 0.437 101 T N 0.230 114.804 114.554 0.034 0.000 2.684 101 T HA -0.123 4.229 4.350 0.003 0.000 0.267 101 T C 1.836 176.566 174.700 0.050 0.000 1.036 101 T CA 1.525 63.648 62.100 0.037 0.000 1.148 101 T CB -0.215 68.674 68.868 0.035 0.000 0.863 101 T HN 0.047 nan 8.240 nan 0.000 0.436 102 V N 1.567 121.531 119.914 0.085 0.000 2.343 102 V HA -0.123 3.998 4.120 0.003 0.000 0.247 102 V C 2.472 178.566 176.094 0.000 0.000 1.051 102 V CA 1.468 63.807 62.300 0.064 0.000 1.036 102 V CB -0.688 31.174 31.823 0.064 0.000 0.654 102 V HN 0.456 nan 8.190 nan 0.000 0.451 103 L N -1.013 120.193 121.223 -0.028 0.000 2.109 103 L HA -0.130 4.212 4.340 0.003 0.000 0.207 103 L C 2.394 179.250 176.870 -0.024 0.000 1.086 103 L CA 1.319 56.129 54.840 -0.049 0.000 0.760 103 L CB -0.529 41.490 42.059 -0.067 0.000 0.910 103 L HN 0.295 nan 8.230 nan 0.000 0.437 104 L N -0.789 120.429 121.223 -0.008 0.000 2.083 104 L HA -0.206 4.136 4.340 0.003 0.000 0.209 104 L C 2.880 179.752 176.870 0.004 0.000 1.083 104 L CA 1.239 56.079 54.840 0.001 0.000 0.752 104 L CB -0.433 41.629 42.059 0.005 0.000 0.899 104 L HN 0.262 nan 8.230 nan 0.000 0.433 105 S N 0.296 116.001 115.700 0.007 0.000 2.355 105 S HA -0.153 4.319 4.470 0.003 0.000 0.222 105 S C 1.978 176.577 174.600 -0.000 0.000 1.031 105 S CA 1.104 59.309 58.200 0.009 0.000 0.993 105 S CB -0.201 63.013 63.200 0.023 0.000 0.859 105 S HN 0.287 nan 8.310 nan 0.000 0.453 106 I N 1.450 122.017 120.570 -0.005 0.000 2.163 106 I HA -0.237 3.935 4.170 0.003 0.000 0.243 106 I C 2.844 178.953 176.117 -0.013 0.000 1.085 106 I CA 1.844 63.140 61.300 -0.007 0.000 1.347 106 I CB -0.518 37.475 38.000 -0.012 0.000 1.044 106 I HN 0.472 nan 8.210 nan 0.000 0.408 107 Q N 0.971 120.766 119.800 -0.009 0.000 2.112 107 Q HA -0.268 4.073 4.340 0.003 0.000 0.206 107 Q C 2.220 178.227 176.000 0.011 0.000 0.987 107 Q CA 2.173 57.978 55.803 0.003 0.000 0.858 107 Q CB -0.121 28.624 28.738 0.013 0.000 0.905 107 Q HN 0.584 nan 8.270 nan 0.000 0.420 108 A N 0.211 123.037 122.820 0.011 0.000 2.016 108 A HA -0.084 4.238 4.320 0.003 0.000 0.217 108 A C 1.893 179.490 177.584 0.022 0.000 1.162 108 A CA 0.714 52.764 52.037 0.021 0.000 0.662 108 A CB -0.443 18.567 19.000 0.017 0.000 0.812 108 A HN 0.466 nan 8.150 nan 0.000 0.450 109 L N 0.022 121.243 121.223 -0.003 0.000 2.127 109 L HA -0.117 4.225 4.340 0.003 0.000 0.211 109 L C 2.151 179.048 176.870 0.044 0.000 1.089 109 L CA 1.540 56.374 54.840 -0.010 0.000 0.757 109 L CB -0.445 41.559 42.059 -0.091 0.000 0.899 109 L HN 0.422 nan 8.230 nan 0.000 0.434 110 L N -1.607 119.596 121.223 -0.034 0.000 2.131 110 L HA -0.185 4.156 4.340 0.003 0.000 0.210 110 L C 2.261 179.263 176.870 0.221 0.000 1.092 110 L CA 1.284 56.127 54.840 0.004 0.000 0.759 110 L CB -0.609 41.375 42.059 -0.125 0.000 0.903 110 L HN 0.207 nan 8.230 nan 0.000 0.435 111 S N -1.596 114.187 115.700 0.138 0.000 2.486 111 S HA -0.018 4.454 4.470 0.003 0.000 0.220 111 S C 1.198 175.845 174.600 0.079 0.000 1.011 111 S CA 0.593 58.864 58.200 0.118 0.000 0.921 111 S CB 0.223 63.471 63.200 0.080 0.000 0.785 111 S HN 0.383 nan 8.310 nan 0.000 0.517 112 S N 2.371 118.111 115.700 0.067 0.000 2.062 112 S HA 0.439 4.910 4.470 0.003 0.000 0.163 112 S C -3.127 171.482 174.600 0.015 0.000 1.612 112 S CA -1.601 56.616 58.200 0.029 0.000 1.251 112 S CB 0.089 63.301 63.200 0.021 0.000 1.174 112 S HN -0.064 nan 8.310 nan 0.000 0.428 113 P HA 0.188 nan 4.420 nan 0.000 0.268 113 P C -0.447 176.782 177.300 -0.118 0.000 1.208 113 P CA 0.066 63.078 63.100 -0.148 0.000 0.777 113 P CB 0.388 31.734 31.700 -0.590 0.000 0.875 114 E N 3.218 123.362 120.200 -0.094 0.000 2.546 114 E HA 0.143 4.494 4.350 0.003 0.000 0.227 114 E C -1.775 174.768 176.600 -0.094 0.000 1.009 114 E CA -1.624 54.732 56.400 -0.072 0.000 0.813 114 E CB 0.804 30.483 29.700 -0.035 0.000 1.269 114 E HN 0.352 nan 8.360 nan 0.000 0.432 115 P HA -0.056 nan 4.420 nan 0.000 0.239 115 P C 0.179 177.452 177.300 -0.045 0.000 1.184 115 P CA 0.677 63.718 63.100 -0.097 0.000 0.760 115 P CB 0.489 32.151 31.700 -0.063 0.000 0.884 116 D N -0.389 119.990 120.400 -0.035 0.000 2.366 116 D HA -0.046 4.596 4.640 0.003 0.000 0.205 116 D C 1.103 177.392 176.300 -0.018 0.000 1.022 116 D CA 0.348 54.336 54.000 -0.020 0.000 0.868 116 D CB -0.169 40.624 40.800 -0.013 0.000 0.953 116 D HN 0.106 nan 8.370 nan 0.000 0.514 117 D N 1.150 121.536 120.400 -0.023 0.000 2.144 117 D HA -0.016 4.625 4.640 0.003 0.000 0.200 117 D C -1.450 174.841 176.300 -0.015 0.000 0.978 117 D CA 0.686 54.676 54.000 -0.017 0.000 0.833 117 D CB -1.380 39.410 40.800 -0.017 0.000 0.961 117 D HN 0.313 nan 8.370 nan 0.000 0.470 118 P HA 0.152 nan 4.420 nan 0.000 0.277 118 P C 1.020 178.315 177.300 -0.008 0.000 1.240 118 P CA -0.182 62.908 63.100 -0.016 0.000 0.798 118 P CB 0.962 32.648 31.700 -0.024 0.000 0.979 119 L N -0.438 120.783 121.223 -0.003 0.000 2.068 119 L HA 0.088 4.429 4.340 0.003 0.000 0.204 119 L C 0.736 177.607 176.870 0.003 0.000 1.076 119 L CA 1.459 56.299 54.840 0.001 0.000 0.753 119 L CB -0.394 41.667 42.059 0.003 0.000 0.910 119 L HN 0.327 nan 8.230 nan 0.000 0.439 120 D N 0.016 120.418 120.400 0.004 0.000 2.517 120 D HA 0.159 4.800 4.640 0.003 0.000 0.263 120 D C -1.048 175.258 176.300 0.009 0.000 1.233 120 D CA 0.092 54.097 54.000 0.008 0.000 0.849 120 D CB 0.972 41.778 40.800 0.011 0.000 1.261 120 D HN -0.126 nan 8.370 nan 0.000 0.516 121 S N 2.043 117.746 115.700 0.006 0.000 2.456 121 S HA 0.294 4.765 4.470 0.003 0.000 0.316 121 S C 1.177 175.787 174.600 0.018 0.000 1.089 121 S CA -0.600 57.603 58.200 0.004 0.000 1.101 121 S CB 0.945 64.134 63.200 -0.018 0.000 0.995 121 S HN 0.141 nan 8.310 nan 0.000 0.468 122 K N 3.411 123.830 120.400 0.032 0.000 2.148 122 K HA -0.018 4.303 4.320 0.003 0.000 0.204 122 K C 1.928 178.569 176.600 0.068 0.000 1.050 122 K CA 0.940 57.257 56.287 0.051 0.000 0.942 122 K CB -0.574 31.966 32.500 0.066 0.000 0.724 122 K HN 0.542 nan 8.250 nan 0.000 0.446 123 V N 1.723 121.650 119.914 0.022 0.000 2.261 123 V HA -0.239 3.883 4.120 0.003 0.000 0.246 123 V C 2.517 178.665 176.094 0.090 0.000 1.047 123 V CA 1.986 64.250 62.300 -0.060 0.000 1.015 123 V CB -0.914 30.723 31.823 -0.309 0.000 0.642 123 V HN 0.266 nan 8.190 nan 0.000 0.446 124 A N -0.339 122.496 122.820 0.025 0.000 1.917 124 A HA -0.258 4.064 4.320 0.003 0.000 0.219 124 A C 2.174 179.819 177.584 0.103 0.000 1.182 124 A CA 1.943 54.003 52.037 0.039 0.000 0.633 124 A CB -0.498 18.486 19.000 -0.026 0.000 0.819 124 A HN 0.525 nan 8.150 nan 0.000 0.448 125 E N -0.790 119.461 120.200 0.085 0.000 2.077 125 E HA -0.209 4.143 4.350 0.003 0.000 0.193 125 E C 1.825 178.505 176.600 0.133 0.000 0.989 125 E CA 1.467 57.917 56.400 0.084 0.000 0.800 125 E CB -0.722 29.013 29.700 0.057 0.000 0.746 125 E HN 0.917 nan 8.360 nan 0.000 0.452 126 H N -1.130 117.954 119.070 0.024 0.000 2.319 126 H HA -0.130 4.428 4.556 0.003 0.000 0.299 126 H C 1.986 177.258 175.328 -0.094 0.000 1.092 126 H CA 1.227 57.252 56.048 -0.038 0.000 1.302 126 H CB -0.069 29.674 29.762 -0.031 0.000 1.373 126 H HN 0.097 nan 8.280 nan 0.000 0.497 127 F N 1.130 121.039 119.950 -0.068 0.000 2.161 127 F HA -0.159 4.369 4.527 0.002 0.000 0.300 127 F C 2.613 178.360 175.800 -0.088 0.000 1.089 127 F CA 1.349 59.257 58.000 -0.155 0.000 1.282 127 F CB -0.095 38.782 39.000 -0.204 0.000 1.010 127 F HN 0.082 nan 8.300 nan 0.000 0.485 128 K N -0.460 120.019 120.400 0.131 0.000 2.057 128 K HA -0.175 4.146 4.320 0.003 0.000 0.207 128 K C 2.153 178.777 176.600 0.040 0.000 1.049 128 K CA 1.198 57.524 56.287 0.066 0.000 0.931 128 K CB -0.155 32.376 32.500 0.052 0.000 0.714 128 K HN 0.147 nan 8.250 nan 0.000 0.440 129 Q N 0.181 120.010 119.800 0.048 0.000 2.137 129 Q HA -0.041 4.301 4.340 0.003 0.000 0.198 129 Q C 0.052 176.059 176.000 0.011 0.000 0.960 129 Q CA 1.036 56.858 55.803 0.031 0.000 0.847 129 Q CB 0.319 29.084 28.738 0.044 0.000 0.915 129 Q HN 0.179 nan 8.270 nan 0.000 0.448 130 D N -0.416 119.981 120.400 -0.006 0.000 2.445 130 D HA 0.062 4.704 4.640 0.003 0.000 0.236 130 D C 0.378 176.563 176.300 -0.191 0.000 1.315 130 D CA -0.052 53.908 54.000 -0.067 0.000 0.924 130 D CB 0.608 41.384 40.800 -0.040 0.000 1.447 130 D HN -0.061 nan 8.370 nan 0.000 0.532 131 K N 2.495 122.808 120.400 -0.144 0.000 2.032 131 K HA -0.168 4.154 4.320 0.003 0.000 0.209 131 K C 1.479 177.918 176.600 -0.268 0.000 1.048 131 K CA 1.122 57.310 56.287 -0.164 0.000 0.927 131 K CB 0.068 32.559 32.500 -0.016 0.000 0.712 131 K HN 0.309 nan 8.250 nan 0.000 0.441 132 N N 0.587 119.153 118.700 -0.223 0.000 2.166 132 N HA -0.201 4.541 4.740 0.003 0.000 0.186 132 N C 1.458 176.666 175.510 -0.504 0.000 1.019 132 N CA 1.759 54.655 53.050 -0.256 0.000 0.856 132 N CB -0.140 38.242 38.487 -0.174 0.000 0.993 132 N HN 0.282 nan 8.380 nan 0.000 0.426 133 D N 0.173 120.258 120.400 -0.525 0.000 2.097 133 D HA -0.001 4.641 4.640 0.003 0.000 0.197 133 D C 1.949 177.837 176.300 -0.687 0.000 0.984 133 D CA 1.389 54.990 54.000 -0.665 0.000 0.826 133 D CB -0.159 40.489 40.800 -0.253 0.000 0.973 133 D HN 0.349 nan 8.370 nan 0.000 0.460 134 A N 0.413 122.641 122.820 -0.987 0.000 1.940 134 A HA -0.202 4.120 4.320 0.003 0.000 0.219 134 A C 2.017 179.089 177.584 -0.854 0.000 1.176 134 A CA 1.623 52.771 52.037 -1.480 0.000 0.631 134 A CB -0.667 16.900 19.000 -2.388 0.000 0.814 134 A HN 0.355 nan 8.150 nan 0.000 0.446 135 E N -0.858 118.989 120.200 -0.589 0.000 2.153 135 E HA -0.206 4.145 4.350 0.003 0.000 0.194 135 E C 1.682 178.209 176.600 -0.122 0.000 0.988 135 E CA 1.159 57.414 56.400 -0.242 0.000 0.811 135 E CB -0.399 29.217 29.700 -0.141 0.000 0.746 135 E HN 0.854 nan 8.360 nan 0.000 0.466 136 H N -0.087 118.853 119.070 -0.216 0.000 2.319 136 H HA -0.137 4.421 4.556 0.003 0.000 0.297 136 H C 2.294 177.504 175.328 -0.197 0.000 1.097 136 H CA 1.223 57.173 56.048 -0.163 0.000 1.285 136 H CB 0.082 29.765 29.762 -0.132 0.000 1.368 136 H HN 0.009 nan 8.280 nan 0.000 0.495 137 V N 1.030 120.821 119.914 -0.206 0.000 2.270 137 V HA -0.257 3.865 4.120 0.003 0.000 0.245 137 V C 2.762 178.578 176.094 -0.463 0.000 1.043 137 V CA 1.537 63.539 62.300 -0.497 0.000 1.014 137 V CB -0.953 30.199 31.823 -1.120 0.000 0.645 137 V HN 0.533 nan 8.190 nan 0.000 0.447 138 A N -0.025 122.636 122.820 -0.265 0.000 1.917 138 A HA -0.310 4.012 4.320 0.003 0.000 0.219 138 A C 2.417 180.063 177.584 0.104 0.000 1.182 138 A CA 2.390 54.456 52.037 0.048 0.000 0.633 138 A CB -0.619 18.456 19.000 0.123 0.000 0.819 138 A HN 0.496 nan 8.150 nan 0.000 0.448 139 R N -0.838 119.671 120.500 0.014 0.000 2.075 139 R HA -0.151 4.191 4.340 0.003 0.000 0.232 139 R C 2.470 178.848 176.300 0.131 0.000 1.126 139 R CA 1.618 57.754 56.100 0.059 0.000 0.963 139 R CB -0.283 30.026 30.300 0.014 0.000 0.858 139 R HN 0.749 nan 8.270 nan 0.000 0.435 140 Q N -0.568 119.310 119.800 0.131 0.000 2.079 140 Q HA -0.181 4.161 4.340 0.003 0.000 0.200 140 Q C 1.446 177.654 176.000 0.346 0.000 0.974 140 Q CA 1.548 57.463 55.803 0.187 0.000 0.840 140 Q CB -0.076 28.769 28.738 0.179 0.000 0.898 140 Q HN 0.379 nan 8.270 nan 0.000 0.430 141 W N 1.411 122.816 121.300 0.176 0.000 2.363 141 W HA -0.125 4.536 4.660 0.002 0.000 0.296 141 W C 2.058 178.787 176.519 0.350 0.000 1.212 141 W CA 0.897 58.462 57.345 0.367 0.000 1.260 141 W CB -1.209 28.552 29.460 0.502 0.000 1.131 141 W HN 0.362 nan 8.180 nan 0.000 0.530 142 N N 0.972 120.004 118.700 0.554 0.000 2.061 142 N HA -0.215 4.527 4.740 0.003 0.000 0.193 142 N C 1.634 177.281 175.510 0.228 0.000 1.030 142 N CA 1.899 55.218 53.050 0.448 0.000 0.856 142 N CB -0.223 38.526 38.487 0.436 0.000 1.023 142 N HN 0.208 nan 8.380 nan 0.000 0.424 143 K N 0.252 120.746 120.400 0.157 0.000 2.063 143 K HA -0.089 4.233 4.320 0.003 0.000 0.208 143 K C 2.231 178.810 176.600 -0.034 0.000 1.048 143 K CA 1.173 57.492 56.287 0.054 0.000 0.928 143 K CB -0.023 32.502 32.500 0.042 0.000 0.713 143 K HN 0.305 nan 8.250 nan 0.000 0.442 144 I N -0.731 119.762 120.570 -0.128 0.000 2.235 144 I HA -0.220 3.951 4.170 0.003 0.000 0.241 144 I C 1.677 177.528 176.117 -0.442 0.000 1.085 144 I CA 1.234 62.281 61.300 -0.422 0.000 1.378 144 I CB -0.044 37.423 38.000 -0.887 0.000 1.076 144 I HN 0.084 nan 8.210 nan 0.000 0.415 145 Y N -0.167 120.157 120.300 0.040 0.000 2.509 145 Y HA 0.333 4.884 4.550 0.003 0.000 0.270 145 Y C 1.995 177.867 175.900 -0.046 0.000 1.103 145 Y CA 0.334 58.435 58.100 0.003 0.000 1.278 145 Y CB -0.067 38.411 38.460 0.030 0.000 1.087 145 Y HN 0.014 nan 8.280 nan 0.000 0.542 146 A N -0.814 122.036 122.820 0.050 0.000 2.503 146 A HA 0.189 4.511 4.320 0.003 0.000 0.263 146 A C 1.371 178.893 177.584 -0.104 0.000 1.258 146 A CA -0.068 51.854 52.037 -0.192 0.000 0.936 146 A CB -0.269 18.406 19.000 -0.540 0.000 1.070 146 A HN 0.283 nan 8.150 nan 0.000 0.522 147 N N 1.184 119.863 118.700 -0.035 0.000 2.409 147 N HA -0.043 4.698 4.740 0.003 0.000 0.174 147 N C 0.178 175.678 175.510 -0.017 0.000 1.037 147 N CA 0.104 53.143 53.050 -0.018 0.000 0.898 147 N CB -0.001 38.484 38.487 -0.003 0.000 1.010 147 N HN 0.694 nan 8.380 nan 0.000 0.445 148 N N 0.000 118.688 118.700 -0.020 0.000 1.763 148 N HA 0.000 4.742 4.740 0.003 0.000 0.220 148 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 148 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 148 N HN 0.000 nan 8.380 nan 0.000 0.667