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 2w08_1_C DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.293 175.328 -0.059 0.000 0.993 1 H CA 0.000 56.018 56.048 -0.050 0.000 1.023 1 H CB 0.000 29.717 29.762 -0.074 0.000 1.292 2 T N 1.989 116.586 114.554 0.071 0.000 2.841 2 T HA 0.304 3.602 4.350 -1.754 0.000 0.283 2 T C -0.834 173.836 174.700 -0.049 0.000 1.000 2 T CA -0.639 61.474 62.100 0.021 0.000 0.977 2 T CB 2.562 71.484 68.868 0.090 0.000 0.979 2 T HN 0.102 nan 8.240 nan 0.000 0.446 3 D N 2.852 123.209 120.400 -0.071 0.000 2.380 3 D HA 0.192 3.780 4.640 -1.754 0.000 0.230 3 D C 0.468 176.640 176.300 -0.212 0.000 1.154 3 D CA -0.425 53.508 54.000 -0.111 0.000 0.859 3 D CB 0.487 41.262 40.800 -0.042 0.000 1.045 3 D HN 0.410 nan 8.370 nan 0.000 0.495 4 L N 2.342 123.292 121.223 -0.454 0.000 2.685 4 L HA 0.146 3.433 4.340 -1.754 0.000 0.233 4 L C 0.723 177.459 176.870 -0.223 0.000 1.173 4 L CA -0.282 54.183 54.840 -0.626 0.000 0.961 4 L CB -0.128 40.996 42.059 -1.558 0.000 1.217 4 L HN 0.198 nan 8.230 nan 0.000 0.478 5 S N 0.898 116.589 115.700 -0.015 0.000 2.702 5 S HA 0.117 3.534 4.470 -1.754 0.000 0.314 5 S C 1.357 176.012 174.600 0.091 0.000 1.244 5 S CA 0.908 59.198 58.200 0.150 0.000 1.058 5 S CB 0.397 63.654 63.200 0.095 0.000 0.783 5 S HN 0.724 nan 8.310 nan 0.000 0.503 6 G N 2.815 111.681 108.800 0.110 0.000 2.162 6 G HA2 -0.253 2.655 3.960 -1.754 0.000 0.260 6 G HA3 -0.253 2.655 3.960 -1.754 0.000 0.260 6 G C -0.140 174.764 174.900 0.007 0.000 0.976 6 G CA 0.495 45.608 45.100 0.022 0.000 0.655 6 G HN 0.620 nan 8.290 nan 0.000 0.533 7 K N -0.710 119.737 120.400 0.079 0.000 2.400 7 K HA 0.780 4.047 4.320 -1.754 0.000 0.246 7 K C -0.060 176.629 176.600 0.147 0.000 0.995 7 K CA -0.532 55.776 56.287 0.034 0.000 0.840 7 K CB 3.076 35.532 32.500 -0.073 0.000 1.293 7 K HN 0.614 nan 8.250 nan 0.000 0.445 8 V N -1.795 118.162 119.914 0.072 0.000 3.001 8 V HA 0.594 3.662 4.120 -1.754 0.000 0.314 8 V C -0.964 175.153 176.094 0.038 0.000 1.099 8 V CA -1.104 61.294 62.300 0.164 0.000 0.989 8 V CB 1.121 33.090 31.823 0.243 0.000 1.040 8 V HN 0.492 nan 8.190 nan 0.000 0.434 9 F N 1.474 121.565 119.950 0.234 0.000 2.438 9 F HA 0.607 4.079 4.527 -1.759 0.000 0.356 9 F C 0.413 176.169 175.800 -0.073 0.000 1.099 9 F CA -0.590 57.373 58.000 -0.061 0.000 1.185 9 F CB 1.437 40.347 39.000 -0.148 0.000 1.115 9 F HN 0.317 nan 8.300 nan 0.000 0.526 10 V N 5.306 125.207 119.914 -0.022 0.000 2.350 10 V HA 0.242 3.309 4.120 -1.754 0.000 0.276 10 V C -0.448 175.450 176.094 -0.326 0.000 1.028 10 V CA -0.778 61.496 62.300 -0.043 0.000 0.860 10 V CB 0.550 32.352 31.823 -0.035 0.000 0.990 10 V HN 0.411 nan 8.190 nan 0.000 0.453 11 F N 6.676 126.641 119.950 0.025 0.000 2.334 11 F HA 0.403 3.878 4.527 -1.754 0.000 0.365 11 F C -1.686 174.005 175.800 -0.181 0.000 1.124 11 F CA -2.237 55.718 58.000 -0.077 0.000 1.166 11 F CB 1.098 40.121 39.000 0.039 0.000 1.355 11 F HN 0.394 nan 8.300 nan 0.000 0.532 12 P HA 0.035 nan 4.420 nan 0.000 0.249 12 P C -0.495 176.766 177.300 -0.065 0.000 1.229 12 P CA 0.363 63.346 63.100 -0.195 0.000 0.788 12 P CB 0.336 31.790 31.700 -0.410 0.000 1.072 13 R N -1.618 118.879 120.500 -0.006 0.000 2.734 13 R HA 0.449 3.737 4.340 -1.754 0.000 0.271 13 R C -1.010 175.305 176.300 0.025 0.000 1.021 13 R CA -0.944 55.181 56.100 0.042 0.000 0.893 13 R CB 0.949 31.339 30.300 0.150 0.000 1.244 13 R HN -0.237 nan 8.270 nan 0.000 0.464 14 E N 1.510 121.713 120.200 0.005 0.000 2.360 14 E HA 0.273 3.571 4.350 -1.754 0.000 0.269 14 E C -1.005 175.619 176.600 0.040 0.000 1.022 14 E CA 0.041 56.440 56.400 -0.001 0.000 0.887 14 E CB 0.772 30.464 29.700 -0.014 0.000 0.990 14 E HN 0.690 nan 8.360 nan 0.000 0.426 15 S N 1.876 117.602 115.700 0.043 0.000 2.636 15 S HA 0.158 3.575 4.470 -1.754 0.000 0.266 15 S C -0.580 174.060 174.600 0.068 0.000 1.147 15 S CA -0.601 57.640 58.200 0.069 0.000 0.815 15 S CB 1.388 64.651 63.200 0.106 0.000 1.119 15 S HN 0.371 nan 8.310 nan 0.000 0.470 16 V N 1.254 121.226 119.914 0.096 0.000 3.528 16 V HA 0.242 3.309 4.120 -1.754 0.000 0.294 16 V C 1.529 177.749 176.094 0.212 0.000 1.404 16 V CA 1.374 63.756 62.300 0.136 0.000 1.065 16 V CB -0.341 31.561 31.823 0.131 0.000 0.904 16 V HN 1.152 nan 8.190 nan 0.000 0.435 17 T N -3.547 111.119 114.554 0.186 0.000 3.018 17 T HA 0.180 3.478 4.350 -1.754 0.000 0.246 17 T C 0.387 175.281 174.700 0.324 0.000 1.026 17 T CA -0.012 62.241 62.100 0.255 0.000 1.081 17 T CB -0.016 68.962 68.868 0.183 0.000 0.970 17 T HN 0.364 nan 8.240 nan 0.000 0.475 18 D N 3.549 124.084 120.400 0.226 0.000 2.317 18 D HA 0.359 3.946 4.640 -1.754 0.000 0.252 18 D C 0.071 176.531 176.300 0.266 0.000 1.174 18 D CA 0.094 54.233 54.000 0.232 0.000 0.866 18 D CB 0.508 41.447 40.800 0.231 0.000 1.127 18 D HN 0.688 nan 8.370 nan 0.000 0.467 19 H N -1.455 117.655 119.070 0.066 0.000 3.003 19 H HA 0.521 4.024 4.556 -1.756 0.000 0.327 19 H C -1.731 173.606 175.328 0.016 0.000 1.353 19 H CA -0.962 55.099 56.048 0.021 0.000 1.142 19 H CB 0.326 29.928 29.762 -0.267 0.000 1.864 19 H HN 0.040 nan 8.280 nan 0.000 0.529 20 V N 2.187 122.107 119.914 0.010 0.000 2.487 20 V HA 0.236 3.303 4.120 -1.754 0.000 0.298 20 V C -0.275 175.784 176.094 -0.059 0.000 1.028 20 V CA -0.969 61.213 62.300 -0.196 0.000 0.860 20 V CB 1.523 33.026 31.823 -0.535 0.000 0.991 20 V HN 0.652 nan 8.190 nan 0.000 0.427 21 N N 4.750 123.432 118.700 -0.030 0.000 2.434 21 N HA 0.512 4.199 4.740 -1.754 0.000 0.272 21 N C -0.815 174.698 175.510 0.006 0.000 1.040 21 N CA -0.258 52.794 53.050 0.003 0.000 0.956 21 N CB 1.915 40.407 38.487 0.009 0.000 1.108 21 N HN 0.531 nan 8.380 nan 0.000 0.481 22 L N 3.027 124.243 121.223 -0.012 0.000 2.282 22 L HA 0.542 3.829 4.340 -1.754 0.000 0.288 22 L C 0.150 177.016 176.870 -0.007 0.000 1.033 22 L CA -0.647 54.214 54.840 0.036 0.000 0.807 22 L CB 1.066 43.172 42.059 0.078 0.000 1.209 22 L HN 0.292 nan 8.230 nan 0.000 0.423 23 I N 2.364 122.927 120.570 -0.011 0.000 2.339 23 I HA 0.392 3.509 4.170 -1.754 0.000 0.290 23 I C 0.046 176.153 176.117 -0.018 0.000 0.994 23 I CA -0.096 61.179 61.300 -0.042 0.000 1.191 23 I CB 1.929 39.878 38.000 -0.084 0.000 1.343 23 I HN 0.511 nan 8.210 nan 0.000 0.458 24 T N 6.441 121.000 114.554 0.008 0.000 2.912 24 T HA 0.497 3.794 4.350 -1.754 0.000 0.299 24 T C -2.570 172.158 174.700 0.047 0.000 1.052 24 T CA -1.384 60.743 62.100 0.046 0.000 0.996 24 T CB 1.774 70.695 68.868 0.087 0.000 1.070 24 T HN 0.388 nan 8.240 nan 0.000 0.465 25 P HA 0.297 nan 4.420 nan 0.000 0.220 25 P C -0.640 176.704 177.300 0.074 0.000 1.806 25 P CA -0.396 62.741 63.100 0.062 0.000 0.976 25 P CB -0.425 31.315 31.700 0.067 0.000 1.952 26 L N 2.329 123.600 121.223 0.080 0.000 2.302 26 L HA 0.159 3.446 4.340 -1.754 0.000 0.285 26 L C 0.929 177.856 176.870 0.095 0.000 1.090 26 L CA 0.017 54.921 54.840 0.107 0.000 0.866 26 L CB 0.645 42.791 42.059 0.147 0.000 1.244 26 L HN -0.062 nan 8.230 nan 0.000 0.435 27 E N 2.122 122.374 120.200 0.086 0.000 2.364 27 E HA 0.114 3.411 4.350 -1.754 0.000 0.196 27 E C -0.341 176.303 176.600 0.072 0.000 0.990 27 E CA 0.567 57.008 56.400 0.069 0.000 0.886 27 E CB -0.024 29.708 29.700 0.054 0.000 0.866 27 E HN 0.421 nan 8.360 nan 0.000 0.493 28 K N 1.467 121.923 120.400 0.093 0.000 2.182 28 K HA 0.413 3.680 4.320 -1.754 0.000 0.262 28 K C -2.635 174.047 176.600 0.137 0.000 0.957 28 K CA -2.545 53.799 56.287 0.094 0.000 0.842 28 K CB 1.337 33.893 32.500 0.093 0.000 1.099 28 K HN -0.136 nan 8.250 nan 0.000 0.438 29 P HA -0.025 nan 4.420 nan 0.000 0.266 29 P C -0.734 176.737 177.300 0.286 0.000 1.195 29 P CA 0.117 63.333 63.100 0.194 0.000 0.768 29 P CB 0.460 32.245 31.700 0.143 0.000 0.838 30 L N 3.489 124.893 121.223 0.302 0.000 2.265 30 L HA 0.170 3.457 4.340 -1.754 0.000 0.288 30 L C 1.556 178.641 176.870 0.357 0.000 1.058 30 L CA 0.073 55.107 54.840 0.323 0.000 0.809 30 L CB 0.755 42.997 42.059 0.306 0.000 1.179 30 L HN 0.458 nan 8.230 nan 0.000 0.429 31 Q N 1.801 121.756 119.800 0.258 0.000 2.259 31 Q HA 0.161 3.449 4.340 -1.754 0.000 0.201 31 Q C -0.231 175.772 176.000 0.004 0.000 0.938 31 Q CA 0.533 56.342 55.803 0.010 0.000 0.872 31 Q CB 0.531 29.233 28.738 -0.061 0.000 0.971 31 Q HN 0.601 nan 8.270 nan 0.000 0.494 32 N N 0.216 118.992 118.700 0.127 0.000 2.229 32 N HA 0.506 4.194 4.740 -1.754 0.000 0.298 32 N C -1.232 174.457 175.510 0.298 0.000 1.114 32 N CA -0.389 52.703 53.050 0.070 0.000 0.776 32 N CB 2.253 40.725 38.487 -0.024 0.000 1.501 32 N HN 0.026 nan 8.380 nan 0.000 0.474 33 F N -1.832 118.215 119.950 0.162 0.000 2.693 33 F HA 0.683 5.275 4.527 0.107 0.000 0.309 33 F C -1.310 174.585 175.800 0.159 0.000 1.129 33 F CA -0.673 57.438 58.000 0.184 0.000 0.948 33 F CB 1.474 40.590 39.000 0.193 0.000 1.315 33 F HN 0.148 nan 8.300 nan 0.000 0.447 34 T N 3.110 117.909 114.554 0.408 0.000 2.886 34 T HA 0.665 3.962 4.350 -1.754 0.000 0.292 34 T C -1.841 173.223 174.700 0.607 0.000 1.012 34 T CA -0.474 61.814 62.100 0.313 0.000 0.982 34 T CB 1.743 70.666 68.868 0.092 0.000 1.018 34 T HN 0.850 nan 8.240 nan 0.000 0.451 35 L N 2.736 124.230 121.223 0.452 0.000 2.381 35 L HA 0.808 4.095 4.340 -1.754 0.000 0.274 35 L C -1.384 175.667 176.870 0.302 0.000 0.988 35 L CA -0.274 54.773 54.840 0.345 0.000 0.824 35 L CB 0.982 43.089 42.059 0.080 0.000 1.263 35 L HN 0.822 nan 8.230 nan 0.000 0.410 36 c N 5.041 123.882 118.600 0.402 0.000 2.563 36 c HA 0.922 4.440 4.570 -1.754 0.000 0.314 36 c C -0.670 173.566 174.090 0.244 0.000 1.199 36 c CA -0.721 55.726 56.329 0.196 0.000 1.564 36 c CB 0.802 43.553 42.510 0.401 0.000 2.173 36 c HN 0.818 nan 8.230 nan 0.000 0.485 37 F N -0.351 119.557 119.950 -0.070 0.000 2.773 37 F HA 0.725 4.184 4.527 -1.780 0.000 0.314 37 F C -0.976 174.809 175.800 -0.026 0.000 1.160 37 F CA -1.255 56.716 58.000 -0.048 0.000 0.920 37 F CB 0.879 39.847 39.000 -0.053 0.000 1.323 37 F HN 0.359 nan 8.300 nan 0.000 0.457 38 R N 1.121 121.791 120.500 0.283 0.000 2.604 38 R HA 0.918 4.205 4.340 -1.754 0.000 0.287 38 R C -1.189 175.477 176.300 0.610 0.000 0.970 38 R CA -1.102 55.245 56.100 0.411 0.000 0.946 38 R CB 1.994 32.565 30.300 0.453 0.000 1.127 38 R HN 1.003 nan 8.270 nan 0.000 0.473 39 A N 1.920 125.081 122.820 0.569 0.000 2.515 39 A HA 0.539 3.807 4.320 -1.754 0.000 0.298 39 A C -2.055 175.683 177.584 0.257 0.000 1.059 39 A CA -0.514 51.834 52.037 0.518 0.000 0.698 39 A CB 1.681 20.997 19.000 0.526 0.000 1.289 39 A HN 0.626 nan 8.150 nan 0.000 0.404 40 Y N 1.238 121.504 120.300 -0.057 0.000 2.322 40 Y HA 0.684 4.180 4.550 -1.756 0.000 0.324 40 Y C -0.502 175.293 175.900 -0.175 0.000 1.027 40 Y CA -1.031 56.815 58.100 -0.423 0.000 1.179 40 Y CB 1.645 39.279 38.460 -1.378 0.000 1.136 40 Y HN 0.900 nan 8.280 nan 0.000 0.449 41 S N 3.425 119.081 115.700 -0.074 0.000 2.546 41 S HA 0.466 3.884 4.470 -1.754 0.000 0.274 41 S C -0.844 173.627 174.600 -0.215 0.000 1.121 41 S CA -0.571 57.437 58.200 -0.321 0.000 0.887 41 S CB 0.996 63.927 63.200 -0.447 0.000 1.094 41 S HN 0.681 nan 8.310 nan 0.000 0.474 42 D N 3.040 123.271 120.400 -0.281 0.000 2.501 42 D HA 0.223 3.811 4.640 -1.754 0.000 0.226 42 D C 0.182 176.547 176.300 0.108 0.000 1.198 42 D CA -0.274 53.642 54.000 -0.140 0.000 0.830 42 D CB -0.332 40.282 40.800 -0.310 0.000 1.014 42 D HN 0.397 nan 8.370 nan 0.000 0.496 43 L N 0.540 121.774 121.223 0.019 0.000 2.456 43 L HA 0.144 3.431 4.340 -1.754 0.000 0.272 43 L C 1.137 178.138 176.870 0.218 0.000 1.189 43 L CA -0.070 54.810 54.840 0.066 0.000 0.846 43 L CB 1.147 43.145 42.059 -0.103 0.000 1.111 43 L HN 0.003 nan 8.230 nan 0.000 0.475 44 S N 0.819 116.568 115.700 0.082 0.000 2.497 44 S HA 0.067 3.485 4.470 -1.754 0.000 0.221 44 S C 0.679 175.236 174.600 -0.073 0.000 1.037 44 S CA -0.219 57.914 58.200 -0.113 0.000 0.920 44 S CB 0.190 63.294 63.200 -0.161 0.000 0.800 44 S HN 0.659 nan 8.310 nan 0.000 0.505 45 R N 1.577 122.080 120.500 0.004 0.000 2.738 45 R HA 0.622 3.909 4.340 -1.754 0.000 0.275 45 R C 0.191 176.489 176.300 -0.004 0.000 1.121 45 R CA -0.202 55.897 56.100 -0.002 0.000 1.207 45 R CB 0.103 30.417 30.300 0.024 0.000 1.141 45 R HN 0.064 nan 8.270 nan 0.000 0.571 46 A N 0.814 123.592 122.820 -0.069 0.000 2.445 46 A HA 0.366 3.633 4.320 -1.754 0.000 0.242 46 A C -0.851 176.632 177.584 -0.168 0.000 1.075 46 A CA -0.189 51.701 52.037 -0.244 0.000 0.777 46 A CB -0.237 18.692 19.000 -0.120 0.000 1.013 46 A HN 0.746 nan 8.150 nan 0.000 0.493 47 Y N -0.912 119.111 120.300 -0.460 0.000 2.624 47 Y HA 0.651 4.147 4.550 -1.755 0.000 0.334 47 Y C -0.262 175.402 175.900 -0.394 0.000 1.155 47 Y CA -0.828 57.101 58.100 -0.284 0.000 1.046 47 Y CB 0.688 39.112 38.460 -0.060 0.000 1.316 47 Y HN 0.580 nan 8.280 nan 0.000 0.457 48 S N 1.502 117.289 115.700 0.145 0.000 2.537 48 S HA 0.466 3.883 4.470 -1.754 0.000 0.275 48 S C 0.169 174.885 174.600 0.194 0.000 1.272 48 S CA -0.569 57.762 58.200 0.219 0.000 1.050 48 S CB 0.496 63.835 63.200 0.232 0.000 0.961 48 S HN 0.800 nan 8.310 nan 0.000 0.496 49 L N 3.560 124.892 121.223 0.181 0.000 2.316 49 L HA 0.471 3.759 4.340 -1.754 0.000 0.207 49 L C -0.078 176.741 176.870 -0.085 0.000 1.070 49 L CA 0.268 55.121 54.840 0.021 0.000 0.820 49 L CB 0.193 42.414 42.059 0.271 0.000 0.992 49 L HN 0.689 nan 8.230 nan 0.000 0.466 50 F N -0.280 119.619 119.950 -0.086 0.000 2.689 50 F HA 0.388 3.893 4.527 -1.704 0.000 0.332 50 F C -0.638 175.178 175.800 0.027 0.000 1.209 50 F CA -0.658 57.283 58.000 -0.098 0.000 1.028 50 F CB 1.599 40.538 39.000 -0.102 0.000 1.291 50 F HN -0.363 nan 8.300 nan 0.000 0.500 51 S N 6.087 121.613 115.700 -0.291 0.000 2.530 51 S HA 0.516 3.934 4.470 -1.754 0.000 0.322 51 S C -1.952 172.528 174.600 -0.200 0.000 1.085 51 S CA -0.310 57.806 58.200 -0.139 0.000 1.096 51 S CB 0.598 63.741 63.200 -0.096 0.000 0.988 51 S HN 0.602 nan 8.310 nan 0.000 0.466 52 Y N 5.658 125.858 120.300 -0.167 0.000 2.363 52 Y HA 0.615 4.140 4.550 -1.708 0.000 0.325 52 Y C -1.045 174.850 175.900 -0.008 0.000 0.984 52 Y CA -0.985 57.047 58.100 -0.114 0.000 1.248 52 Y CB 0.715 39.168 38.460 -0.012 0.000 1.116 52 Y HN 0.650 nan 8.280 nan 0.000 0.470 53 N N 2.351 121.101 118.700 0.083 0.000 2.362 53 N HA 0.613 4.300 4.740 -1.754 0.000 0.299 53 N C -0.665 174.949 175.510 0.174 0.000 1.170 53 N CA -0.370 52.772 53.050 0.153 0.000 0.825 53 N CB 2.054 40.612 38.487 0.119 0.000 1.299 53 N HN 0.679 nan 8.380 nan 0.000 0.502 54 T N -2.449 112.231 114.554 0.211 0.000 2.888 54 T HA 0.395 3.692 4.350 -1.754 0.000 0.288 54 T C -0.280 174.345 174.700 -0.124 0.000 1.063 54 T CA -0.762 61.413 62.100 0.125 0.000 1.010 54 T CB 1.172 70.090 68.868 0.082 0.000 1.214 54 T HN 0.211 nan 8.240 nan 0.000 0.533 55 Q N 0.362 119.803 119.800 -0.600 0.000 2.255 55 Q HA 0.419 3.706 4.340 -1.754 0.000 0.280 55 Q C 1.399 177.269 176.000 -0.217 0.000 1.068 55 Q CA 1.640 57.066 55.803 -0.628 0.000 0.911 55 Q CB -0.492 27.855 28.738 -0.652 0.000 1.157 55 Q HN 1.521 nan 8.270 nan 0.000 0.380 56 G N 4.280 113.009 108.800 -0.118 0.000 2.184 56 G HA2 -0.300 2.607 3.960 -1.754 0.000 0.264 56 G HA3 -0.300 2.607 3.960 -1.754 0.000 0.264 56 G C -0.174 174.729 174.900 0.004 0.000 0.975 56 G CA 0.345 45.420 45.100 -0.042 0.000 0.642 56 G HN 0.577 nan 8.290 nan 0.000 0.536 57 R N 0.474 120.989 120.500 0.024 0.000 2.468 57 R HA 0.428 3.716 4.340 -1.754 0.000 0.302 57 R C -1.293 175.058 176.300 0.084 0.000 1.041 57 R CA -0.763 55.378 56.100 0.068 0.000 0.899 57 R CB 1.323 31.687 30.300 0.106 0.000 1.167 57 R HN 0.255 nan 8.270 nan 0.000 0.483 58 D N 1.573 122.007 120.400 0.056 0.000 2.283 58 D HA 0.103 3.690 4.640 -1.754 0.000 0.248 58 D C -0.038 176.280 176.300 0.030 0.000 1.072 58 D CA 0.056 54.079 54.000 0.037 0.000 0.929 58 D CB 0.709 41.510 40.800 0.001 0.000 1.182 58 D HN 0.369 nan 8.370 nan 0.000 0.433 59 N N 1.598 120.298 118.700 -0.001 0.000 2.727 59 N HA -0.218 3.469 4.740 -1.754 0.000 0.249 59 N C 0.361 175.916 175.510 0.075 0.000 1.048 59 N CA 0.897 53.927 53.050 -0.033 0.000 0.714 59 N CB -1.009 37.392 38.487 -0.145 0.000 0.959 59 N HN 0.586 nan 8.380 nan 0.000 0.544 60 E N 0.205 120.490 120.200 0.142 0.000 2.072 60 E HA 0.134 3.432 4.350 -1.754 0.000 0.190 60 E C 0.464 177.117 176.600 0.088 0.000 0.982 60 E CA 0.926 57.437 56.400 0.186 0.000 0.803 60 E CB 0.302 30.195 29.700 0.320 0.000 0.755 60 E HN 0.570 nan 8.360 nan 0.000 0.453 61 L N 0.749 122.018 121.223 0.077 0.000 2.541 61 L HA 0.417 3.704 4.340 -1.754 0.000 0.266 61 L C -2.042 174.916 176.870 0.146 0.000 0.966 61 L CA -0.944 53.866 54.840 -0.050 0.000 0.871 61 L CB 1.323 43.057 42.059 -0.542 0.000 1.232 61 L HN 0.111 nan 8.230 nan 0.000 0.408 62 L N 5.769 127.120 121.223 0.214 0.000 2.438 62 L HA 0.629 3.916 4.340 -1.754 0.000 0.270 62 L C -1.482 175.636 176.870 0.414 0.000 0.972 62 L CA -0.310 54.678 54.840 0.246 0.000 0.831 62 L CB 2.215 44.253 42.059 -0.034 0.000 1.273 62 L HN 0.275 nan 8.230 nan 0.000 0.405 63 V N 5.577 125.771 119.914 0.466 0.000 2.350 63 V HA 0.420 3.487 4.120 -1.754 0.000 0.276 63 V C -1.050 175.356 176.094 0.520 0.000 1.028 63 V CA -0.437 62.194 62.300 0.553 0.000 0.860 63 V CB 0.896 33.075 31.823 0.592 0.000 0.990 63 V HN 0.701 nan 8.190 nan 0.000 0.453 64 Y N 4.249 124.755 120.300 0.344 0.000 2.442 64 Y HA 0.636 4.129 4.550 -1.762 0.000 0.344 64 Y C -0.206 175.722 175.900 0.046 0.000 0.976 64 Y CA -1.332 56.878 58.100 0.182 0.000 1.040 64 Y CB 2.024 40.609 38.460 0.208 0.000 1.228 64 Y HN 0.578 nan 8.280 nan 0.000 0.451 65 K N 3.960 124.015 120.400 -0.576 0.000 2.347 65 K HA 0.234 3.501 4.320 -1.754 0.000 0.262 65 K C 0.446 176.578 176.600 -0.780 0.000 1.052 65 K CA -0.157 55.694 56.287 -0.727 0.000 0.946 65 K CB 1.125 32.989 32.500 -1.061 0.000 1.220 65 K HN 0.714 nan 8.250 nan 0.000 0.450 66 E N 4.147 124.101 120.200 -0.410 0.000 2.047 66 E HA -0.083 3.214 4.350 -1.754 0.000 0.191 66 E C -0.254 176.183 176.600 -0.272 0.000 0.987 66 E CA 1.445 57.713 56.400 -0.221 0.000 0.799 66 E CB 0.263 29.928 29.700 -0.059 0.000 0.752 66 E HN 0.700 nan 8.360 nan 0.000 0.449 67 R N -2.749 117.557 120.500 -0.323 0.000 2.752 67 R HA 0.356 3.643 4.340 -1.754 0.000 0.277 67 R C -1.034 175.071 176.300 -0.323 0.000 1.024 67 R CA -0.551 55.378 56.100 -0.285 0.000 0.866 67 R CB 0.574 30.756 30.300 -0.197 0.000 1.278 67 R HN -0.102 nan 8.270 nan 0.000 0.473 68 V N 1.392 121.131 119.914 -0.293 0.000 2.694 68 V HA 0.324 3.391 4.120 -1.754 0.000 0.306 68 V C 1.289 177.261 176.094 -0.203 0.000 1.054 68 V CA 2.322 64.469 62.300 -0.255 0.000 1.161 68 V CB 0.281 31.931 31.823 -0.288 0.000 0.916 68 V HN 1.146 nan 8.190 nan 0.000 0.490 69 G N 4.295 112.990 108.800 -0.175 0.000 2.148 69 G HA2 -0.221 2.687 3.960 -1.754 0.000 0.254 69 G HA3 -0.221 2.687 3.960 -1.754 0.000 0.254 69 G C -0.031 174.780 174.900 -0.148 0.000 0.981 69 G CA 0.505 45.546 45.100 -0.098 0.000 0.670 69 G HN 0.914 nan 8.290 nan 0.000 0.528 70 E N -0.728 119.267 120.200 -0.342 0.000 2.260 70 E HA 0.539 3.836 4.350 -1.754 0.000 0.266 70 E C -1.377 174.901 176.600 -0.536 0.000 0.887 70 E CA -0.719 55.500 56.400 -0.302 0.000 0.777 70 E CB 1.428 31.003 29.700 -0.208 0.000 1.205 70 E HN 0.271 nan 8.360 nan 0.000 0.414 71 Y N 0.680 120.772 120.300 -0.346 0.000 2.364 71 Y HA 0.383 3.881 4.550 -1.752 0.000 0.340 71 Y C 0.145 175.804 175.900 -0.400 0.000 0.975 71 Y CA -0.570 57.226 58.100 -0.507 0.000 1.089 71 Y CB 2.168 39.980 38.460 -1.079 0.000 1.192 71 Y HN 0.305 nan 8.280 nan 0.000 0.454 72 S N 3.476 119.240 115.700 0.108 0.000 2.503 72 S HA 0.613 4.030 4.470 -1.754 0.000 0.301 72 S C -1.588 173.371 174.600 0.597 0.000 1.087 72 S CA -0.649 57.730 58.200 0.298 0.000 1.042 72 S CB 1.556 64.911 63.200 0.259 0.000 1.043 72 S HN 0.500 nan 8.310 nan 0.000 0.489 73 L N 3.417 124.949 121.223 0.516 0.000 2.333 73 L HA 0.627 3.914 4.340 -1.754 0.000 0.280 73 L C -1.937 175.046 176.870 0.187 0.000 1.004 73 L CA -0.360 54.724 54.840 0.407 0.000 0.820 73 L CB 0.613 42.802 42.059 0.216 0.000 1.247 73 L HN 0.586 nan 8.230 nan 0.000 0.416 74 Y N 5.590 125.955 120.300 0.109 0.000 2.360 74 Y HA 0.633 4.122 4.550 -1.767 0.000 0.337 74 Y C -0.136 175.724 175.900 -0.066 0.000 1.039 74 Y CA -0.819 57.292 58.100 0.019 0.000 1.109 74 Y CB 1.617 40.084 38.460 0.011 0.000 1.201 74 Y HN 0.313 nan 8.280 nan 0.000 0.458 75 I N 2.378 122.931 120.570 -0.027 0.000 2.439 75 I HA 0.275 3.392 4.170 -1.754 0.000 0.283 75 I C 0.646 176.653 176.117 -0.184 0.000 1.023 75 I CA -0.829 60.339 61.300 -0.221 0.000 1.100 75 I CB 1.096 38.715 38.000 -0.635 0.000 1.238 75 I HN 0.852 nan 8.210 nan 0.000 0.445 76 G N 6.854 115.601 108.800 -0.088 0.000 2.366 76 G HA2 -0.322 2.585 3.960 -1.754 0.000 0.299 76 G HA3 -0.322 2.585 3.960 -1.754 0.000 0.299 76 G C 1.036 175.946 174.900 0.015 0.000 1.020 76 G CA 0.899 45.934 45.100 -0.109 0.000 1.026 76 G HN 0.832 nan 8.290 nan 0.000 0.512 77 R N -2.426 118.130 120.500 0.094 0.000 3.606 77 R HA -0.182 3.106 4.340 -1.754 0.000 0.439 77 R C 0.713 177.048 176.300 0.058 0.000 0.585 77 R CA 1.803 57.969 56.100 0.112 0.000 1.521 77 R CB -1.581 28.732 30.300 0.021 0.000 2.112 77 R HN 0.752 nan 8.270 nan 0.000 0.375 78 H N 1.959 120.997 119.070 -0.052 0.000 2.551 78 H HA 0.336 3.837 4.556 -1.758 0.000 0.358 78 H C 0.512 175.714 175.328 -0.211 0.000 1.151 78 H CA 0.321 56.300 56.048 -0.115 0.000 1.374 78 H CB 1.270 30.955 29.762 -0.129 0.000 1.473 78 H HN 0.205 nan 8.280 nan 0.000 0.574 79 K N 0.033 120.304 120.400 -0.214 0.000 2.482 79 K HA 0.597 3.864 4.320 -1.754 0.000 0.257 79 K C -1.228 175.264 176.600 -0.181 0.000 0.969 79 K CA -0.936 55.101 56.287 -0.418 0.000 0.842 79 K CB 2.306 34.198 32.500 -1.013 0.000 1.359 79 K HN 0.344 nan 8.250 nan 0.000 0.441 80 V N -2.091 117.762 119.914 -0.102 0.000 2.962 80 V HA 0.713 3.780 4.120 -1.754 0.000 0.313 80 V C -1.034 175.095 176.094 0.057 0.000 1.099 80 V CA -0.517 61.786 62.300 0.006 0.000 0.971 80 V CB 1.814 33.684 31.823 0.078 0.000 1.028 80 V HN 0.907 nan 8.190 nan 0.000 0.430 81 T N 2.191 116.773 114.554 0.048 0.000 2.886 81 T HA 0.702 4.000 4.350 -1.754 0.000 0.292 81 T C -0.477 174.239 174.700 0.027 0.000 1.012 81 T CA -0.382 61.740 62.100 0.036 0.000 0.982 81 T CB 1.737 70.597 68.868 -0.013 0.000 1.018 81 T HN 0.909 nan 8.240 nan 0.000 0.451 82 S N 1.862 117.555 115.700 -0.011 0.000 2.568 82 S HA 0.593 4.010 4.470 -1.754 0.000 0.293 82 S C -0.710 173.856 174.600 -0.056 0.000 1.089 82 S CA -0.982 57.207 58.200 -0.019 0.000 0.945 82 S CB 1.639 64.862 63.200 0.038 0.000 1.077 82 S HN 0.515 nan 8.310 nan 0.000 0.485 83 K N 0.926 121.303 120.400 -0.038 0.000 2.166 83 K HA 0.821 4.088 4.320 -1.754 0.000 0.245 83 K C -1.254 175.337 176.600 -0.015 0.000 0.967 83 K CA -0.776 55.493 56.287 -0.030 0.000 0.863 83 K CB 2.021 34.499 32.500 -0.037 0.000 1.107 83 K HN 0.303 nan 8.250 nan 0.000 0.436 84 V N 2.670 122.591 119.914 0.012 0.000 3.120 84 V HA 0.397 3.464 4.120 -1.754 0.000 0.303 84 V C -1.428 174.679 176.094 0.022 0.000 1.238 84 V CA -0.909 61.399 62.300 0.014 0.000 1.008 84 V CB 1.986 33.830 31.823 0.035 0.000 1.064 84 V HN 0.631 nan 8.190 nan 0.000 0.434 85 I N 4.689 125.266 120.570 0.012 0.000 2.396 85 I HA 0.424 3.541 4.170 -1.754 0.000 0.289 85 I C 0.297 176.441 176.117 0.046 0.000 1.056 85 I CA 0.456 61.769 61.300 0.022 0.000 1.365 85 I CB 0.552 38.559 38.000 0.012 0.000 1.407 85 I HN 0.634 nan 8.210 nan 0.000 0.509 86 E N 5.646 125.885 120.200 0.065 0.000 2.429 86 E HA 0.455 3.753 4.350 -1.754 0.000 0.276 86 E C -1.106 175.559 176.600 0.108 0.000 0.953 86 E CA -1.074 55.384 56.400 0.097 0.000 0.787 86 E CB 2.454 32.239 29.700 0.141 0.000 1.307 86 E HN 0.417 nan 8.360 nan 0.000 0.458 87 K N 0.863 121.335 120.400 0.120 0.000 2.098 87 K HA 0.463 3.731 4.320 -1.754 0.000 0.257 87 K C -0.975 175.753 176.600 0.214 0.000 0.999 87 K CA -0.437 55.929 56.287 0.132 0.000 0.924 87 K CB 0.900 33.452 32.500 0.087 0.000 1.028 87 K HN 0.278 nan 8.250 nan 0.000 0.466 88 F N 2.133 122.110 119.950 0.045 0.000 2.573 88 F HA 0.390 3.863 4.527 -1.756 0.000 0.316 88 F C -2.428 173.399 175.800 0.044 0.000 1.148 88 F CA -2.116 55.913 58.000 0.049 0.000 0.940 88 F CB 1.037 40.056 39.000 0.031 0.000 1.214 88 F HN 0.368 nan 8.300 nan 0.000 0.448 89 P HA 0.752 nan 4.420 nan 0.000 0.277 89 P C -1.671 175.575 177.300 -0.090 0.000 1.240 89 P CA -0.557 62.142 63.100 -0.668 0.000 0.798 89 P CB 1.427 32.744 31.700 -0.637 0.000 0.979 90 A N 1.764 124.639 122.820 0.091 0.000 2.577 90 A HA 0.606 3.874 4.320 -1.754 0.000 0.297 90 A C -3.011 174.578 177.584 0.009 0.000 1.060 90 A CA -1.307 50.761 52.037 0.052 0.000 0.697 90 A CB 0.645 19.681 19.000 0.061 0.000 1.281 90 A HN 0.346 nan 8.150 nan 0.000 0.402 91 P HA 0.339 nan 4.420 nan 0.000 0.268 91 P C -0.610 176.715 177.300 0.042 0.000 1.208 91 P CA -0.002 62.881 63.100 -0.362 0.000 0.777 91 P CB 0.849 32.305 31.700 -0.406 0.000 0.875 92 V N 2.308 122.324 119.914 0.170 0.000 2.971 92 V HA 0.347 3.414 4.120 -1.754 0.000 0.309 92 V C -1.286 174.978 176.094 0.284 0.000 1.130 92 V CA -0.683 61.753 62.300 0.227 0.000 0.964 92 V CB 2.008 33.967 31.823 0.226 0.000 1.029 92 V HN 0.615 nan 8.190 nan 0.000 0.427 93 H N 6.191 125.361 119.070 0.166 0.000 2.476 93 H HA 0.581 4.089 4.556 -1.747 0.000 0.328 93 H C -1.305 173.986 175.328 -0.062 0.000 1.073 93 H CA -0.421 55.699 56.048 0.120 0.000 1.229 93 H CB 1.494 31.449 29.762 0.321 0.000 1.432 93 H HN 0.588 nan 8.280 nan 0.000 0.477 94 I N 5.052 125.193 120.570 -0.715 0.000 2.433 94 I HA 0.209 3.326 4.170 -1.754 0.000 0.292 94 I C -0.445 175.275 176.117 -0.661 0.000 1.001 94 I CA -0.545 60.370 61.300 -0.642 0.000 1.119 94 I CB 1.655 39.207 38.000 -0.747 0.000 1.289 94 I HN 0.470 nan 8.210 nan 0.000 0.438 95 c N 5.396 123.848 118.600 -0.247 0.000 2.507 95 c HA 0.759 4.276 4.570 -1.754 0.000 0.319 95 c C -0.328 173.760 174.090 -0.004 0.000 1.208 95 c CA -0.651 55.617 56.329 -0.102 0.000 1.619 95 c CB 1.865 44.350 42.510 -0.041 0.000 2.230 95 c HN 0.573 nan 8.230 nan 0.000 0.492 96 V N 3.996 123.875 119.914 -0.057 0.000 2.760 96 V HA 0.848 3.916 4.120 -1.754 0.000 0.309 96 V C -0.351 175.648 176.094 -0.159 0.000 1.077 96 V CA 0.090 62.239 62.300 -0.252 0.000 0.910 96 V CB 2.314 33.764 31.823 -0.621 0.000 1.008 96 V HN 1.085 nan 8.190 nan 0.000 0.424 97 S N 5.212 120.771 115.700 -0.235 0.000 2.599 97 S HA 0.872 4.290 4.470 -1.754 0.000 0.294 97 S C -1.388 172.971 174.600 -0.403 0.000 1.094 97 S CA -0.686 57.299 58.200 -0.358 0.000 0.931 97 S CB 2.055 65.123 63.200 -0.220 0.000 1.093 97 S HN 1.231 nan 8.310 nan 0.000 0.488 98 W N 1.040 121.805 121.300 -0.892 0.000 3.256 98 W HA 0.601 4.086 4.660 -1.959 0.000 0.324 98 W C -1.743 174.528 176.519 -0.413 0.000 1.196 98 W CA -0.393 56.596 57.345 -0.594 0.000 1.206 98 W CB 1.439 30.553 29.460 -0.576 0.000 1.385 98 W HN 0.924 nan 8.180 nan 0.000 0.522 99 E N 3.624 123.140 120.200 -1.141 0.000 2.255 99 E HA 0.230 3.528 4.350 -1.754 0.000 0.256 99 E C 0.265 176.020 176.600 -1.407 0.000 0.887 99 E CA -0.072 55.745 56.400 -0.972 0.000 0.782 99 E CB 2.225 31.601 29.700 -0.540 0.000 1.214 99 E HN 0.428 nan 8.360 nan 0.000 0.417 100 S N 2.767 117.627 115.700 -1.401 0.000 2.370 100 S HA -0.202 3.215 4.470 -1.754 0.000 0.226 100 S C 1.823 176.090 174.600 -0.556 0.000 1.033 100 S CA 2.360 59.913 58.200 -1.079 0.000 1.011 100 S CB -0.163 62.596 63.200 -0.735 0.000 0.852 100 S HN 0.640 nan 8.310 nan 0.000 0.457 101 S N 0.945 116.381 115.700 -0.440 0.000 2.382 101 S HA -0.087 3.330 4.470 -1.754 0.000 0.228 101 S C 1.970 176.444 174.600 -0.210 0.000 1.027 101 S CA 1.559 59.605 58.200 -0.258 0.000 0.991 101 S CB -0.728 62.355 63.200 -0.195 0.000 0.823 101 S HN 0.758 nan 8.310 nan 0.000 0.469 102 S N -0.422 115.120 115.700 -0.263 0.000 2.505 102 S HA 0.508 3.926 4.470 -1.754 0.000 0.216 102 S C 1.714 176.211 174.600 -0.172 0.000 1.018 102 S CA 0.524 58.612 58.200 -0.187 0.000 0.911 102 S CB -0.296 62.799 63.200 -0.175 0.000 0.818 102 S HN 1.450 nan 8.310 nan 0.000 0.497 103 G N 1.644 110.272 108.800 -0.286 0.000 2.189 103 G HA2 -0.221 2.686 3.960 -1.754 0.000 0.267 103 G HA3 -0.221 2.686 3.960 -1.754 0.000 0.267 103 G C 0.067 174.921 174.900 -0.077 0.000 0.975 103 G CA 0.288 45.312 45.100 -0.128 0.000 0.644 103 G HN 0.512 nan 8.290 nan 0.000 0.537 104 I N 1.548 121.996 120.570 -0.202 0.000 2.533 104 I HA 0.467 3.585 4.170 -1.754 0.000 0.284 104 I C 0.936 177.025 176.117 -0.047 0.000 1.109 104 I CA 0.058 61.303 61.300 -0.091 0.000 1.412 104 I CB 0.647 38.581 38.000 -0.110 0.000 1.396 104 I HN 0.397 nan 8.210 nan 0.000 0.543 105 A N 7.137 130.005 122.820 0.080 0.000 2.288 105 A HA 0.576 3.843 4.320 -1.754 0.000 0.320 105 A C -0.130 177.446 177.584 -0.014 0.000 1.217 105 A CA -0.614 51.467 52.037 0.073 0.000 0.840 105 A CB 0.680 19.757 19.000 0.129 0.000 1.179 105 A HN 0.742 nan 8.150 nan 0.000 0.504 106 E N 1.701 121.860 120.200 -0.068 0.000 2.155 106 E HA 0.416 3.714 4.350 -1.754 0.000 0.264 106 E C -1.643 174.937 176.600 -0.033 0.000 0.886 106 E CA -0.174 56.218 56.400 -0.013 0.000 0.752 106 E CB 1.508 31.289 29.700 0.134 0.000 1.133 106 E HN 0.571 nan 8.360 nan 0.000 0.414 107 F N 1.952 121.882 119.950 -0.034 0.000 2.404 107 F HA 0.390 3.953 4.527 -1.607 0.000 0.339 107 F C -0.472 175.229 175.800 -0.165 0.000 1.105 107 F CA -0.243 57.734 58.000 -0.038 0.000 1.087 107 F CB 0.821 39.766 39.000 -0.091 0.000 1.143 107 F HN 0.386 nan 8.300 nan 0.000 0.491 108 W N 5.461 126.778 121.300 0.029 0.000 2.683 108 W HA 0.595 4.179 4.660 -1.794 0.000 0.329 108 W C -1.335 175.101 176.519 -0.139 0.000 1.037 108 W CA -0.594 56.712 57.345 -0.065 0.000 1.232 108 W CB 1.282 30.692 29.460 -0.083 0.000 1.390 108 W HN 0.011 nan 8.180 nan 0.000 0.465 109 I N 4.799 125.360 120.570 -0.015 0.000 2.389 109 I HA 0.160 3.277 4.170 -1.754 0.000 0.288 109 I C 0.081 176.129 176.117 -0.115 0.000 0.999 109 I CA -1.109 60.114 61.300 -0.127 0.000 1.129 109 I CB 1.258 39.131 38.000 -0.211 0.000 1.288 109 I HN 0.558 nan 8.210 nan 0.000 0.444 110 N N 5.084 123.705 118.700 -0.132 0.000 2.716 110 N HA -0.215 3.473 4.740 -1.754 0.000 0.250 110 N C 1.119 176.085 175.510 -0.907 0.000 1.033 110 N CA 1.257 54.042 53.050 -0.441 0.000 0.727 110 N CB -1.021 37.397 38.487 -0.115 0.000 0.950 110 N HN 1.130 nan 8.380 nan 0.000 0.541 111 G N -2.394 106.022 108.800 -0.639 0.000 2.162 111 G HA2 -0.319 2.588 3.960 -1.754 0.000 0.260 111 G HA3 -0.319 2.588 3.960 -1.754 0.000 0.260 111 G C 0.128 175.084 174.900 0.093 0.000 0.976 111 G CA 0.787 45.685 45.100 -0.337 0.000 0.655 111 G HN 0.533 nan 8.290 nan 0.000 0.533 112 T N 3.186 117.759 114.554 0.032 0.000 2.794 112 T HA 0.592 3.890 4.350 -1.754 0.000 0.280 112 T C -2.430 172.119 174.700 -0.250 0.000 0.987 112 T CA -0.975 61.102 62.100 -0.038 0.000 0.993 112 T CB 2.797 71.611 68.868 -0.090 0.000 0.939 112 T HN 0.131 nan 8.240 nan 0.000 0.449 113 P HA 0.289 nan 4.420 nan 0.000 0.281 113 P C -0.346 176.607 177.300 -0.577 0.000 1.252 113 P CA -0.444 61.932 63.100 -1.206 0.000 0.778 113 P CB 0.793 31.567 31.700 -1.543 0.000 0.895 114 L N 2.500 123.453 121.223 -0.449 0.000 2.479 114 L HA 0.311 3.598 4.340 -1.754 0.000 0.249 114 L C 0.732 177.480 176.870 -0.204 0.000 1.178 114 L CA -1.319 53.385 54.840 -0.227 0.000 0.811 114 L CB 0.275 42.272 42.059 -0.103 0.000 1.187 114 L HN 0.108 nan 8.230 nan 0.000 0.480 115 V N 1.127 120.973 119.914 -0.114 0.000 2.540 115 V HA -0.024 3.044 4.120 -1.754 0.000 0.297 115 V C 0.536 176.600 176.094 -0.050 0.000 1.024 115 V CA -0.153 62.096 62.300 -0.085 0.000 1.105 115 V CB 0.151 31.943 31.823 -0.052 0.000 0.938 115 V HN 0.592 nan 8.190 nan 0.000 0.482 116 K N 4.574 124.938 120.400 -0.061 0.000 2.436 116 K HA 0.231 3.499 4.320 -1.754 0.000 0.275 116 K C -0.051 176.553 176.600 0.006 0.000 0.999 116 K CA -0.080 56.191 56.287 -0.027 0.000 0.980 116 K CB 0.403 32.879 32.500 -0.040 0.000 0.919 116 K HN 0.498 nan 8.250 nan 0.000 0.484 117 K N 0.444 120.868 120.400 0.039 0.000 2.378 117 K HA 0.605 3.873 4.320 -1.754 0.000 0.244 117 K C -0.305 176.333 176.600 0.062 0.000 1.039 117 K CA -0.977 55.340 56.287 0.050 0.000 0.863 117 K CB 2.088 34.634 32.500 0.076 0.000 1.326 117 K HN 0.774 nan 8.250 nan 0.000 0.460 118 G N 0.614 109.454 108.800 0.068 0.000 2.719 118 G HA2 0.714 3.621 3.960 -1.754 0.000 0.298 118 G HA3 0.714 3.621 3.960 -1.754 0.000 0.298 118 G C -1.327 173.640 174.900 0.111 0.000 1.411 118 G CA -0.730 44.424 45.100 0.089 0.000 0.991 118 G HN 0.520 nan 8.290 nan 0.000 0.509 119 L N -1.227 120.111 121.223 0.192 0.000 2.653 119 L HA 0.753 4.040 4.340 -1.754 0.000 0.257 119 L C 0.258 177.283 176.870 0.257 0.000 0.969 119 L CA -1.344 53.587 54.840 0.152 0.000 0.869 119 L CB 1.917 44.028 42.059 0.087 0.000 1.439 119 L HN 0.629 nan 8.230 nan 0.000 0.414 120 R N 0.513 121.063 120.500 0.083 0.000 3.525 120 R HA -0.190 3.097 4.340 -1.754 0.000 0.276 120 R C -0.026 176.478 176.300 0.339 0.000 1.116 120 R CA 1.116 57.285 56.100 0.117 0.000 0.745 120 R CB -1.376 28.923 30.300 -0.003 0.000 1.185 120 R HN 0.949 nan 8.270 nan 0.000 0.454 121 Q N 0.331 120.239 119.800 0.180 0.000 2.263 121 Q HA 0.159 3.447 4.340 -1.754 0.000 0.289 121 Q C 1.333 177.393 176.000 0.100 0.000 1.061 121 Q CA 1.578 57.434 55.803 0.087 0.000 0.927 121 Q CB 0.324 29.074 28.738 0.019 0.000 1.154 121 Q HN 0.476 nan 8.270 nan 0.000 0.378 122 G N 2.887 111.711 108.800 0.039 0.000 2.217 122 G HA2 -0.351 2.557 3.960 -1.754 0.000 0.246 122 G HA3 -0.351 2.557 3.960 -1.754 0.000 0.246 122 G C -0.381 174.601 174.900 0.135 0.000 0.990 122 G CA 0.171 45.301 45.100 0.051 0.000 0.627 122 G HN 0.714 nan 8.290 nan 0.000 0.522 123 Y N 0.783 121.159 120.300 0.127 0.000 2.379 123 Y HA 0.581 4.069 4.550 -1.771 0.000 0.337 123 Y C -0.071 175.944 175.900 0.192 0.000 1.238 123 Y CA -0.608 57.637 58.100 0.242 0.000 1.405 123 Y CB 0.315 38.924 38.460 0.247 0.000 1.310 123 Y HN 0.054 nan 8.280 nan 0.000 0.569 124 F N 4.057 123.732 119.950 -0.458 0.000 2.467 124 F HA 0.408 3.890 4.527 -1.741 0.000 0.336 124 F C -0.433 175.042 175.800 -0.541 0.000 1.123 124 F CA -1.154 56.692 58.000 -0.256 0.000 0.964 124 F CB 1.242 40.151 39.000 -0.151 0.000 1.136 124 F HN 0.089 nan 8.300 nan 0.000 0.447 125 V N 2.930 122.889 119.914 0.076 0.000 2.529 125 V HA -0.008 3.059 4.120 -1.754 0.000 0.292 125 V C 0.417 176.602 176.094 0.152 0.000 1.028 125 V CA -0.112 62.257 62.300 0.115 0.000 1.074 125 V CB 0.635 32.509 31.823 0.084 0.000 0.958 125 V HN 0.625 nan 8.190 nan 0.000 0.481 126 E N 3.632 123.941 120.200 0.181 0.000 2.422 126 E HA 0.433 3.731 4.350 -1.754 0.000 0.260 126 E C 0.277 177.031 176.600 0.256 0.000 1.108 126 E CA 0.561 57.068 56.400 0.178 0.000 0.943 126 E CB 1.011 30.807 29.700 0.160 0.000 0.961 126 E HN 0.826 nan 8.360 nan 0.000 0.443 127 A N 2.445 125.364 122.820 0.166 0.000 2.274 127 A HA 0.373 3.641 4.320 -1.754 0.000 0.297 127 A C -0.620 177.017 177.584 0.088 0.000 1.191 127 A CA -0.025 52.105 52.037 0.154 0.000 0.889 127 A CB 0.273 19.340 19.000 0.111 0.000 1.294 127 A HN 0.762 nan 8.150 nan 0.000 0.506 128 Q N -1.393 118.446 119.800 0.064 0.000 2.453 128 Q HA -0.124 3.164 4.340 -1.754 0.000 0.330 128 Q C -2.301 173.735 176.000 0.060 0.000 1.417 128 Q CA 0.486 56.321 55.803 0.053 0.000 0.902 128 Q CB -1.817 26.952 28.738 0.051 0.000 1.154 128 Q HN 0.633 nan 8.270 nan 0.000 0.395 129 P HA 0.235 nan 4.420 nan 0.000 0.278 129 P C -0.528 176.638 177.300 -0.224 0.000 1.258 129 P CA -0.276 62.631 63.100 -0.321 0.000 0.811 129 P CB 0.986 31.951 31.700 -1.226 0.000 1.063 130 K N 1.359 121.586 120.400 -0.289 0.000 2.235 130 K HA 0.552 3.819 4.320 -1.754 0.000 0.266 130 K C -0.349 176.057 176.600 -0.324 0.000 0.980 130 K CA -0.578 55.487 56.287 -0.370 0.000 0.849 130 K CB 0.976 33.132 32.500 -0.572 0.000 1.098 130 K HN 0.428 nan 8.250 nan 0.000 0.445 131 I N 3.135 123.536 120.570 -0.282 0.000 2.406 131 I HA 0.324 3.441 4.170 -1.754 0.000 0.290 131 I C -0.714 175.242 176.117 -0.268 0.000 0.999 131 I CA -1.120 59.983 61.300 -0.330 0.000 1.124 131 I CB 1.869 39.691 38.000 -0.297 0.000 1.289 131 I HN 0.167 nan 8.210 nan 0.000 0.441 132 V N 7.040 126.763 119.914 -0.318 0.000 2.638 132 V HA 0.473 3.541 4.120 -1.754 0.000 0.306 132 V C -0.194 175.732 176.094 -0.281 0.000 1.052 132 V CA -0.581 61.595 62.300 -0.207 0.000 0.885 132 V CB 2.282 34.026 31.823 -0.132 0.000 0.999 132 V HN 0.481 nan 8.190 nan 0.000 0.424 133 L N 3.612 124.713 121.223 -0.203 0.000 2.322 133 L HA 0.795 4.082 4.340 -1.754 0.000 0.279 133 L C 1.264 177.900 176.870 -0.390 0.000 1.036 133 L CA 0.268 54.951 54.840 -0.262 0.000 0.807 133 L CB 1.466 43.478 42.059 -0.079 0.000 1.226 133 L HN 0.924 nan 8.230 nan 0.000 0.433 134 G N 1.230 109.624 108.800 -0.677 0.000 2.254 134 G HA2 -0.163 2.744 3.960 -1.754 0.000 0.225 134 G HA3 -0.163 2.744 3.960 -1.754 0.000 0.225 134 G C 0.093 174.739 174.900 -0.423 0.000 1.003 134 G CA -0.431 44.168 45.100 -0.835 0.000 0.622 134 G HN 0.488 nan 8.290 nan 0.000 0.507 135 Q N -0.197 119.336 119.800 -0.445 0.000 2.456 135 Q HA 0.542 3.829 4.340 -1.754 0.000 0.284 135 Q C -1.385 174.444 176.000 -0.285 0.000 1.061 135 Q CA -0.772 54.735 55.803 -0.493 0.000 0.799 135 Q CB 1.920 29.880 28.738 -1.297 0.000 1.445 135 Q HN 0.278 nan 8.270 nan 0.000 0.411 136 E N 1.830 121.981 120.200 -0.082 0.000 2.146 136 E HA 0.195 3.493 4.350 -1.754 0.000 0.282 136 E C -0.955 175.734 176.600 0.149 0.000 0.989 136 E CA -0.273 56.150 56.400 0.038 0.000 0.799 136 E CB 0.967 30.728 29.700 0.102 0.000 1.088 136 E HN 0.422 nan 8.360 nan 0.000 0.397 137 Q N 2.653 122.531 119.800 0.131 0.000 2.327 137 Q HA 0.129 3.417 4.340 -1.754 0.000 0.254 137 Q C -0.236 175.791 176.000 0.045 0.000 0.952 137 Q CA -0.117 55.783 55.803 0.161 0.000 0.884 137 Q CB 0.958 29.750 28.738 0.089 0.000 1.224 137 Q HN 0.366 nan 8.270 nan 0.000 0.422 138 D N 0.012 120.416 120.400 0.006 0.000 2.433 138 D HA 0.067 3.654 4.640 -1.754 0.000 0.211 138 D C 0.021 176.303 176.300 -0.030 0.000 1.114 138 D CA 0.369 54.355 54.000 -0.024 0.000 0.837 138 D CB 0.699 41.482 40.800 -0.029 0.000 0.984 138 D HN 0.481 nan 8.370 nan 0.000 0.505 139 S N -1.046 114.628 115.700 -0.044 0.000 2.851 139 S HA 0.316 3.734 4.470 -1.754 0.000 0.313 139 S C -0.710 173.912 174.600 0.037 0.000 1.163 139 S CA -0.791 57.399 58.200 -0.018 0.000 0.850 139 S CB 1.175 64.335 63.200 -0.067 0.000 1.245 139 S HN -0.032 nan 8.310 nan 0.000 0.558 140 Y N 1.504 121.758 120.300 -0.077 0.000 2.568 140 Y HA 0.477 3.972 4.550 -1.758 0.000 0.338 140 Y C 1.277 177.126 175.900 -0.085 0.000 1.245 140 Y CA 0.333 58.392 58.100 -0.069 0.000 1.667 140 Y CB -0.639 37.788 38.460 -0.054 0.000 1.568 140 Y HN 1.253 nan 8.280 nan 0.000 0.471 141 G N 1.935 110.584 108.800 -0.252 0.000 2.201 141 G HA2 -0.095 2.813 3.960 -1.754 0.000 0.212 141 G HA3 -0.095 2.813 3.960 -1.754 0.000 0.212 141 G C 0.331 175.057 174.900 -0.290 0.000 0.994 141 G CA -0.192 44.743 45.100 -0.276 0.000 0.644 141 G HN 1.217 nan 8.290 nan 0.000 0.508 142 G N -1.168 107.388 108.800 -0.406 0.000 2.896 142 G HA2 0.618 3.526 3.960 -1.754 0.000 0.247 142 G HA3 0.618 3.526 3.960 -1.754 0.000 0.247 142 G C -0.103 174.354 174.900 -0.738 0.000 1.187 142 G CA 0.426 44.978 45.100 -0.913 0.000 0.837 142 G HN 0.965 nan 8.290 nan 0.000 0.559 143 K N -0.100 119.921 120.400 -0.631 0.000 3.393 143 K HA -0.150 3.118 4.320 -1.754 0.000 0.272 143 K C -0.597 175.904 176.600 -0.166 0.000 1.004 143 K CA 0.127 56.228 56.287 -0.310 0.000 0.764 143 K CB -1.275 31.129 32.500 -0.160 0.000 1.373 143 K HN 0.197 nan 8.250 nan 0.000 0.458 144 F N 0.678 120.579 119.950 -0.082 0.000 2.399 144 F HA 0.300 3.773 4.527 -1.756 0.000 0.313 144 F C 1.099 176.877 175.800 -0.037 0.000 1.202 144 F CA -0.943 57.012 58.000 -0.075 0.000 1.192 144 F CB 0.442 39.381 39.000 -0.102 0.000 1.256 144 F HN 0.082 nan 8.300 nan 0.000 0.558 145 D N 0.204 120.723 120.400 0.198 0.000 2.575 145 D HA 0.180 3.767 4.640 -1.754 0.000 0.250 145 D C 0.830 177.184 176.300 0.090 0.000 1.279 145 D CA -0.510 53.556 54.000 0.111 0.000 0.925 145 D CB 1.134 41.986 40.800 0.087 0.000 1.261 145 D HN 0.547 nan 8.370 nan 0.000 0.567 146 R N 2.064 122.609 120.500 0.075 0.000 2.139 146 R HA -0.161 3.126 4.340 -1.754 0.000 0.243 146 R C 1.375 177.703 176.300 0.046 0.000 1.145 146 R CA 2.091 58.224 56.100 0.054 0.000 0.976 146 R CB 0.020 30.349 30.300 0.048 0.000 0.866 146 R HN 0.403 nan 8.270 nan 0.000 0.449 147 S N -0.842 114.891 115.700 0.055 0.000 2.607 147 S HA -0.036 3.381 4.470 -1.754 0.000 0.224 147 S C 1.170 175.821 174.600 0.085 0.000 0.969 147 S CA 0.406 58.641 58.200 0.058 0.000 0.927 147 S CB 0.317 63.549 63.200 0.055 0.000 0.772 147 S HN 0.496 nan 8.310 nan 0.000 0.533 148 Q N 1.431 121.292 119.800 0.101 0.000 2.189 148 Q HA 0.223 3.510 4.340 -1.754 0.000 0.223 148 Q C 0.022 176.092 176.000 0.117 0.000 0.828 148 Q CA -0.112 55.782 55.803 0.152 0.000 0.967 148 Q CB 1.016 29.883 28.738 0.215 0.000 1.139 148 Q HN 0.680 nan 8.270 nan 0.000 0.497 149 S N 0.222 115.952 115.700 0.050 0.000 2.572 149 S HA 0.178 3.595 4.470 -1.754 0.000 0.279 149 S C -0.354 174.230 174.600 -0.026 0.000 1.341 149 S CA -0.602 57.588 58.200 -0.016 0.000 1.043 149 S CB 0.511 63.688 63.200 -0.039 0.000 0.887 149 S HN 0.242 nan 8.310 nan 0.000 0.516 150 F N 3.018 122.811 119.950 -0.261 0.000 2.411 150 F HA 0.580 4.060 4.527 -1.745 0.000 0.355 150 F C -0.740 174.857 175.800 -0.338 0.000 1.117 150 F CA -0.819 56.950 58.000 -0.384 0.000 1.139 150 F CB 0.784 39.513 39.000 -0.451 0.000 1.120 150 F HN 0.451 nan 8.300 nan 0.000 0.493 151 V N 6.691 126.006 119.914 -0.998 0.000 2.448 151 V HA 0.907 3.974 4.120 -1.754 0.000 0.295 151 V C 0.255 175.724 176.094 -1.043 0.000 1.025 151 V CA 0.170 62.053 62.300 -0.694 0.000 0.859 151 V CB 0.518 32.102 31.823 -0.399 0.000 0.988 151 V HN 1.217 nan 8.190 nan 0.000 0.431 152 G N 4.875 113.331 108.800 -0.573 0.000 2.260 152 G HA2 0.085 2.993 3.960 -1.754 0.000 0.250 152 G HA3 0.085 2.993 3.960 -1.754 0.000 0.250 152 G C -1.257 173.796 174.900 0.254 0.000 1.340 152 G CA -0.714 44.160 45.100 -0.377 0.000 1.056 152 G HN 0.589 nan 8.290 nan 0.000 0.471 153 E N -0.535 119.947 120.200 0.471 0.000 2.248 153 E HA 0.684 3.981 4.350 -1.754 0.000 0.267 153 E C -0.912 176.157 176.600 0.781 0.000 0.877 153 E CA -0.649 56.148 56.400 0.663 0.000 0.759 153 E CB 2.655 32.741 29.700 0.644 0.000 1.182 153 E HN 0.468 nan 8.360 nan 0.000 0.418 154 I N 1.472 122.450 120.570 0.680 0.000 2.582 154 I HA 0.623 3.740 4.170 -1.754 0.000 0.292 154 I C 0.106 176.376 176.117 0.254 0.000 1.066 154 I CA -0.589 60.983 61.300 0.454 0.000 1.053 154 I CB 2.210 40.370 38.000 0.268 0.000 1.241 154 I HN 0.630 nan 8.210 nan 0.000 0.421 155 G N 1.976 110.755 108.800 -0.035 0.000 2.788 155 G HA2 0.429 3.336 3.960 -1.754 0.000 0.293 155 G HA3 0.429 3.336 3.960 -1.754 0.000 0.293 155 G C -1.129 173.133 174.900 -1.063 0.000 1.392 155 G CA -0.459 44.221 45.100 -0.699 0.000 0.810 155 G HN 0.529 nan 8.290 nan 0.000 0.508 156 D N -1.131 118.217 120.400 -1.753 0.000 2.686 156 D HA -0.161 3.426 4.640 -1.754 0.000 0.235 156 D C 0.045 176.053 176.300 -0.487 0.000 1.160 156 D CA 0.898 54.383 54.000 -0.859 0.000 0.645 156 D CB -0.738 39.982 40.800 -0.134 0.000 1.039 156 D HN 0.409 nan 8.370 nan 0.000 0.423 157 L N 0.611 121.305 121.223 -0.882 0.000 2.276 157 L HA 0.413 3.701 4.340 -1.754 0.000 0.286 157 L C -0.673 175.991 176.870 -0.342 0.000 1.061 157 L CA -0.486 54.217 54.840 -0.228 0.000 0.807 157 L CB 0.455 42.477 42.059 -0.062 0.000 1.177 157 L HN -0.043 nan 8.230 nan 0.000 0.429 158 Y N 4.838 125.162 120.300 0.039 0.000 2.524 158 Y HA 0.582 4.073 4.550 -1.765 0.000 0.347 158 Y C -0.271 175.442 175.900 -0.310 0.000 1.005 158 Y CA -0.742 57.208 58.100 -0.250 0.000 1.025 158 Y CB 2.209 40.314 38.460 -0.591 0.000 1.275 158 Y HN 0.481 nan 8.280 nan 0.000 0.460 159 M N 3.238 122.679 119.600 -0.267 0.000 2.326 159 M HA 0.438 3.866 4.480 -1.754 0.000 0.292 159 M C -2.199 174.058 176.300 -0.072 0.000 1.081 159 M CA -0.308 54.983 55.300 -0.016 0.000 0.919 159 M CB 1.950 34.607 32.600 0.094 0.000 1.634 159 M HN 0.707 nan 8.290 nan 0.000 0.451 160 W N 2.773 124.197 121.300 0.208 0.000 2.706 160 W HA 0.282 3.862 4.660 -1.800 0.000 0.346 160 W C 0.069 176.707 176.519 0.198 0.000 1.071 160 W CA -0.462 56.987 57.345 0.174 0.000 1.206 160 W CB 1.545 31.077 29.460 0.120 0.000 1.413 160 W HN 0.675 nan 8.180 nan 0.000 0.542 161 D N 0.070 120.702 120.400 0.387 0.000 2.413 161 D HA 0.023 3.610 4.640 -1.754 0.000 0.237 161 D C 0.170 176.616 176.300 0.242 0.000 1.171 161 D CA 0.107 54.291 54.000 0.307 0.000 0.839 161 D CB -0.112 40.829 40.800 0.236 0.000 0.950 161 D HN 0.161 nan 8.370 nan 0.000 0.499 162 S N -1.908 113.933 115.700 0.235 0.000 2.638 162 S HA 0.544 3.961 4.470 -1.754 0.000 0.274 162 S C -0.730 173.878 174.600 0.014 0.000 1.157 162 S CA -0.963 57.294 58.200 0.094 0.000 0.826 162 S CB 1.630 64.865 63.200 0.059 0.000 1.139 162 S HN -0.091 nan 8.310 nan 0.000 0.474 163 V N 2.390 122.256 119.914 -0.080 0.000 2.389 163 V HA 0.294 3.361 4.120 -1.754 0.000 0.264 163 V C -0.013 175.961 176.094 -0.200 0.000 1.049 163 V CA -0.542 61.668 62.300 -0.150 0.000 0.932 163 V CB 0.290 32.016 31.823 -0.163 0.000 1.011 163 V HN 0.707 nan 8.190 nan 0.000 0.475 164 L N 8.727 129.771 121.223 -0.299 0.000 2.453 164 L HA 0.268 3.556 4.340 -1.754 0.000 0.272 164 L C -1.693 174.977 176.870 -0.332 0.000 1.182 164 L CA -1.324 53.270 54.840 -0.410 0.000 0.858 164 L CB 0.752 42.426 42.059 -0.641 0.000 1.120 164 L HN 0.429 nan 8.230 nan 0.000 0.474 165 P HA 0.181 nan 4.420 nan 0.000 0.274 165 P C -2.330 174.764 177.300 -0.344 0.000 1.246 165 P CA -1.650 61.310 63.100 -0.233 0.000 0.795 165 P CB 0.265 31.862 31.700 -0.172 0.000 1.006 166 P HA -0.179 nan 4.420 nan 0.000 0.216 166 P C 1.293 178.339 177.300 -0.423 0.000 1.153 166 P CA 1.832 64.638 63.100 -0.491 0.000 0.858 166 P CB -0.113 31.524 31.700 -0.105 0.000 0.789 167 E N -1.355 118.698 120.200 -0.246 0.000 2.268 167 E HA -0.122 3.176 4.350 -1.754 0.000 0.195 167 E C 1.491 177.957 176.600 -0.224 0.000 0.995 167 E CA 0.585 56.870 56.400 -0.191 0.000 0.836 167 E CB -0.441 29.188 29.700 -0.119 0.000 0.763 167 E HN 0.292 nan 8.360 nan 0.000 0.491 168 N N 0.586 119.112 118.700 -0.290 0.000 2.333 168 N HA -0.048 3.639 4.740 -1.754 0.000 0.178 168 N C 1.657 176.938 175.510 -0.382 0.000 1.018 168 N CA 0.527 53.386 53.050 -0.319 0.000 0.882 168 N CB 0.052 38.319 38.487 -0.367 0.000 0.984 168 N HN 0.109 nan 8.380 nan 0.000 0.434 169 I N 1.258 121.530 120.570 -0.496 0.000 2.179 169 I HA -0.194 2.924 4.170 -1.754 0.000 0.242 169 I C 2.114 178.064 176.117 -0.279 0.000 1.088 169 I CA 0.902 61.898 61.300 -0.508 0.000 1.357 169 I CB -0.988 36.421 38.000 -0.986 0.000 1.051 169 I HN 0.121 nan 8.210 nan 0.000 0.409 170 L N -0.280 120.782 121.223 -0.269 0.000 2.046 170 L HA -0.224 3.064 4.340 -1.754 0.000 0.208 170 L C 2.730 179.566 176.870 -0.056 0.000 1.077 170 L CA 1.230 56.019 54.840 -0.085 0.000 0.747 170 L CB -0.586 41.431 42.059 -0.069 0.000 0.896 170 L HN 0.203 nan 8.230 nan 0.000 0.432 171 S N -0.548 115.084 115.700 -0.114 0.000 2.368 171 S HA -0.183 3.234 4.470 -1.754 0.000 0.225 171 S C 2.126 176.664 174.600 -0.102 0.000 1.030 171 S CA 1.271 59.410 58.200 -0.102 0.000 0.999 171 S CB -0.095 63.041 63.200 -0.106 0.000 0.844 171 S HN 0.478 nan 8.310 nan 0.000 0.459 172 A N 0.202 122.969 122.820 -0.088 0.000 1.902 172 A HA -0.120 3.147 4.320 -1.754 0.000 0.217 172 A C 1.991 179.471 177.584 -0.174 0.000 1.181 172 A CA 1.840 53.860 52.037 -0.028 0.000 0.623 172 A CB -1.154 17.934 19.000 0.147 0.000 0.818 172 A HN 0.715 nan 8.150 nan 0.000 0.443 173 Y N 0.825 120.861 120.300 -0.441 0.000 2.207 173 Y HA -0.216 3.281 4.550 -1.754 0.000 0.287 173 Y C 2.145 177.797 175.900 -0.414 0.000 1.156 173 Y CA 2.217 59.838 58.100 -0.798 0.000 1.182 173 Y CB -0.520 37.701 38.460 -0.397 0.000 0.979 173 Y HN 0.467 nan 8.280 nan 0.000 0.521 174 Q N -0.457 119.119 119.800 -0.374 0.000 2.482 174 Q HA 0.164 3.451 4.340 -1.754 0.000 0.209 174 Q C 1.357 177.200 176.000 -0.261 0.000 0.961 174 Q CA 0.645 56.227 55.803 -0.368 0.000 0.945 174 Q CB 0.077 28.694 28.738 -0.201 0.000 1.012 174 Q HN 0.688 nan 8.270 nan 0.000 0.515 175 G N 1.055 109.723 108.800 -0.219 0.000 2.141 175 G HA2 -0.236 2.671 3.960 -1.754 0.000 0.231 175 G HA3 -0.236 2.671 3.960 -1.754 0.000 0.231 175 G C 0.334 175.185 174.900 -0.081 0.000 0.984 175 G CA 0.338 45.361 45.100 -0.128 0.000 0.660 175 G HN 0.362 nan 8.290 nan 0.000 0.525 176 T N -0.602 113.895 114.554 -0.094 0.000 3.466 176 T HA 0.618 3.916 4.350 -1.754 0.000 0.297 176 T C -2.158 172.492 174.700 -0.083 0.000 1.640 176 T CA -1.275 60.781 62.100 -0.073 0.000 1.631 176 T CB 2.393 71.225 68.868 -0.060 0.000 0.928 176 T HN 0.237 nan 8.240 nan 0.000 0.688 177 P HA 0.164 nan 4.420 nan 0.000 0.268 177 P C 0.167 177.466 177.300 -0.002 0.000 1.205 177 P CA -0.577 62.459 63.100 -0.107 0.000 0.771 177 P CB 0.944 32.326 31.700 -0.530 0.000 0.858 178 L N 4.122 125.419 121.223 0.124 0.000 2.464 178 L HA 0.208 3.495 4.340 -1.754 0.000 0.264 178 L C -1.775 175.307 176.870 0.354 0.000 1.199 178 L CA -1.528 53.414 54.840 0.169 0.000 0.818 178 L CB -1.072 41.036 42.059 0.083 0.000 1.102 178 L HN 0.247 nan 8.230 nan 0.000 0.473 179 P HA 0.047 nan 4.420 nan 0.000 0.262 179 P C -0.921 176.533 177.300 0.258 0.000 1.182 179 P CA 0.203 63.425 63.100 0.203 0.000 0.761 179 P CB 0.481 32.272 31.700 0.151 0.000 0.795 180 A N 3.401 126.204 122.820 -0.028 0.000 2.330 180 A HA 0.437 3.705 4.320 -1.754 0.000 0.327 180 A C 0.726 178.228 177.584 -0.136 0.000 1.155 180 A CA -0.478 51.280 52.037 -0.464 0.000 0.803 180 A CB 0.586 19.021 19.000 -0.941 0.000 1.208 180 A HN 0.593 nan 8.150 nan 0.000 0.477 181 N N 1.808 120.474 118.700 -0.058 0.000 2.184 181 N HA 0.103 3.791 4.740 -1.754 0.000 0.206 181 N C 0.490 176.041 175.510 0.068 0.000 1.151 181 N CA 0.442 53.523 53.050 0.051 0.000 0.878 181 N CB -0.076 38.477 38.487 0.110 0.000 1.014 181 N HN 0.549 nan 8.380 nan 0.000 0.512 182 I N -0.542 120.059 120.570 0.051 0.000 3.136 182 I HA 0.262 3.379 4.170 -1.754 0.000 0.262 182 I C 0.128 176.297 176.117 0.085 0.000 1.132 182 I CA 0.386 61.746 61.300 0.100 0.000 1.450 182 I CB 0.334 38.428 38.000 0.155 0.000 1.315 182 I HN -0.099 nan 8.210 nan 0.000 0.460 183 L N 0.699 121.947 121.223 0.041 0.000 2.422 183 L HA 0.493 3.781 4.340 -1.754 0.000 0.264 183 L C -1.561 175.295 176.870 -0.023 0.000 0.984 183 L CA -0.591 54.281 54.840 0.053 0.000 0.819 183 L CB 2.455 44.591 42.059 0.129 0.000 1.330 183 L HN -0.050 nan 8.230 nan 0.000 0.410 184 D N 0.918 121.315 120.400 -0.004 0.000 2.602 184 D HA 0.078 3.665 4.640 -1.754 0.000 0.245 184 D C 0.197 176.452 176.300 -0.074 0.000 1.325 184 D CA -0.452 53.537 54.000 -0.019 0.000 0.952 184 D CB 1.346 42.197 40.800 0.085 0.000 1.317 184 D HN 0.577 nan 8.370 nan 0.000 0.577 185 W N 3.291 124.191 121.300 -0.666 0.000 2.364 185 W HA -0.153 3.455 4.660 -1.753 0.000 0.281 185 W C 0.892 177.310 176.519 -0.170 0.000 1.219 185 W CA 0.855 57.919 57.345 -0.467 0.000 1.220 185 W CB 0.479 29.525 29.460 -0.689 0.000 1.127 185 W HN 0.575 nan 8.180 nan 0.000 0.556 186 Q N -0.694 119.155 119.800 0.082 0.000 2.451 186 Q HA 0.112 3.399 4.340 -1.754 0.000 0.206 186 Q C 0.407 176.423 176.000 0.027 0.000 0.947 186 Q CA 0.499 56.346 55.803 0.074 0.000 0.937 186 Q CB 0.394 29.244 28.738 0.185 0.000 1.025 186 Q HN 0.082 nan 8.270 nan 0.000 0.511 187 A N 1.041 123.876 122.820 0.026 0.000 3.277 187 A HA 0.356 3.623 4.320 -1.754 0.000 0.281 187 A C -1.401 176.231 177.584 0.081 0.000 1.179 187 A CA -0.535 51.540 52.037 0.063 0.000 0.879 187 A CB 0.244 19.300 19.000 0.093 0.000 1.374 187 A HN 0.166 nan 8.150 nan 0.000 0.590 188 L N 1.087 122.320 121.223 0.016 0.000 2.295 188 L HA 0.603 3.890 4.340 -1.754 0.000 0.285 188 L C -0.328 176.553 176.870 0.018 0.000 1.035 188 L CA -0.283 54.570 54.840 0.022 0.000 0.806 188 L CB 1.329 43.346 42.059 -0.069 0.000 1.214 188 L HN 0.490 nan 8.230 nan 0.000 0.426 189 N N 4.058 122.672 118.700 -0.142 0.000 2.457 189 N HA 0.394 4.081 4.740 -1.754 0.000 0.250 189 N C -1.502 173.940 175.510 -0.112 0.000 0.982 189 N CA -0.137 52.669 53.050 -0.406 0.000 0.941 189 N CB 0.381 38.403 38.487 -0.775 0.000 1.120 189 N HN 0.506 nan 8.380 nan 0.000 0.505 190 Y N -0.215 120.000 120.300 -0.142 0.000 2.644 190 Y HA 0.671 4.168 4.550 -1.755 0.000 0.338 190 Y C -1.148 174.699 175.900 -0.088 0.000 1.119 190 Y CA -1.149 56.903 58.100 -0.081 0.000 1.060 190 Y CB 1.205 39.672 38.460 0.012 0.000 1.294 190 Y HN 0.247 nan 8.280 nan 0.000 0.472 191 E N 2.054 122.306 120.200 0.086 0.000 2.244 191 E HA 0.444 3.741 4.350 -1.754 0.000 0.260 191 E C -1.352 175.247 176.600 -0.002 0.000 0.884 191 E CA -0.590 55.803 56.400 -0.012 0.000 0.777 191 E CB 2.483 32.146 29.700 -0.062 0.000 1.197 191 E HN 0.578 nan 8.360 nan 0.000 0.416 192 I N 3.475 124.058 120.570 0.022 0.000 2.441 192 I HA 0.238 3.355 4.170 -1.754 0.000 0.287 192 I C 0.097 176.119 176.117 -0.159 0.000 1.049 192 I CA -0.296 60.944 61.300 -0.099 0.000 1.381 192 I CB 0.361 38.347 38.000 -0.024 0.000 1.409 192 I HN 0.233 nan 8.210 nan 0.000 0.523 193 R N 4.489 124.811 120.500 -0.296 0.000 2.621 193 R HA 0.613 3.900 4.340 -1.754 0.000 0.292 193 R C 0.183 176.396 176.300 -0.145 0.000 0.969 193 R CA -0.295 55.635 56.100 -0.284 0.000 0.887 193 R CB 1.569 31.506 30.300 -0.604 0.000 1.180 193 R HN 0.899 nan 8.270 nan 0.000 0.450 194 G N 1.960 110.753 108.800 -0.011 0.000 2.539 194 G HA2 -0.362 2.545 3.960 -1.754 0.000 0.256 194 G HA3 -0.362 2.545 3.960 -1.754 0.000 0.256 194 G C -1.068 173.908 174.900 0.127 0.000 1.233 194 G CA -0.011 45.136 45.100 0.079 0.000 0.936 194 G HN 0.531 nan 8.290 nan 0.000 0.571 195 Y N 1.455 121.758 120.300 0.004 0.000 2.691 195 Y HA 0.563 4.061 4.550 -1.753 0.000 0.338 195 Y C 0.255 176.130 175.900 -0.042 0.000 1.148 195 Y CA -1.040 57.054 58.100 -0.009 0.000 1.430 195 Y CB 0.026 38.494 38.460 0.013 0.000 1.303 195 Y HN 0.563 nan 8.280 nan 0.000 0.499 196 V N 7.072 126.932 119.914 -0.090 0.000 2.638 196 V HA 0.445 3.512 4.120 -1.754 0.000 0.306 196 V C -0.548 175.420 176.094 -0.211 0.000 1.052 196 V CA -0.954 61.143 62.300 -0.339 0.000 0.885 196 V CB 2.107 33.645 31.823 -0.474 0.000 0.999 196 V HN 0.326 nan 8.190 nan 0.000 0.424 197 I N 5.001 125.427 120.570 -0.241 0.000 2.433 197 I HA 0.499 3.616 4.170 -1.754 0.000 0.292 197 I C -0.125 175.975 176.117 -0.030 0.000 1.001 197 I CA -0.592 60.653 61.300 -0.092 0.000 1.119 197 I CB 2.094 40.035 38.000 -0.099 0.000 1.289 197 I HN 0.486 nan 8.210 nan 0.000 0.438 198 I N 6.324 126.902 120.570 0.013 0.000 2.371 198 I HA 0.249 3.366 4.170 -1.754 0.000 0.290 198 I C 0.356 176.465 176.117 -0.013 0.000 1.028 198 I CA -0.218 61.073 61.300 -0.015 0.000 1.345 198 I CB 0.491 38.459 38.000 -0.053 0.000 1.407 198 I HN 0.350 nan 8.210 nan 0.000 0.501 199 K N 6.528 126.925 120.400 -0.005 0.000 2.480 199 K HA 0.544 3.812 4.320 -1.754 0.000 0.258 199 K C -2.667 173.937 176.600 0.008 0.000 0.990 199 K CA -2.084 54.212 56.287 0.015 0.000 0.857 199 K CB 1.929 34.458 32.500 0.048 0.000 1.384 199 K HN 0.075 nan 8.250 nan 0.000 0.446 200 P HA 0.021 nan 4.420 nan 0.000 0.267 200 P C -0.426 176.856 177.300 -0.031 0.000 1.200 200 P CA -0.490 62.602 63.100 -0.013 0.000 0.772 200 P CB 0.337 32.033 31.700 -0.006 0.000 0.855 201 L N 5.137 126.295 121.223 -0.107 0.000 2.369 201 L HA 0.119 3.406 4.340 -1.754 0.000 0.279 201 L C 0.708 177.420 176.870 -0.264 0.000 1.108 201 L CA 0.328 54.989 54.840 -0.299 0.000 0.852 201 L CB 0.065 41.881 42.059 -0.406 0.000 1.169 201 L HN 0.263 nan 8.230 nan 0.000 0.452 202 V N 3.284 123.077 119.914 -0.201 0.000 3.528 202 V HA 0.153 3.221 4.120 -1.754 0.000 0.294 202 V C 0.813 176.937 176.094 0.051 0.000 1.404 202 V CA 0.214 62.498 62.300 -0.027 0.000 1.065 202 V CB -0.342 31.539 31.823 0.096 0.000 0.904 202 V HN 0.923 nan 8.190 nan 0.000 0.435 203 W N -0.939 120.379 121.300 0.030 0.000 3.127 203 W HA 0.612 4.216 4.660 -1.760 0.000 0.344 203 W C 0.016 176.496 176.519 -0.066 0.000 1.151 203 W CA -0.398 56.927 57.345 -0.033 0.000 1.765 203 W CB -0.427 28.974 29.460 -0.098 0.000 1.085 203 W HN 0.058 nan 8.180 nan 0.000 0.596 204 V N 0.000 119.826 119.914 -0.147 0.000 2.409 204 V HA 0.000 3.067 4.120 -1.754 0.000 0.244 204 V CA 0.000 62.235 62.300 -0.109 0.000 1.235 204 V CB 0.000 31.687 31.823 -0.227 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556