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 2a3w_1_P 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 0.000 175.299 175.328 -0.049 0.000 0.993 1 H CA 0.000 56.014 56.048 -0.056 0.000 1.023 1 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 2 T N 1.663 116.255 114.554 0.064 0.000 2.841 2 T HA 0.189 4.539 4.350 0.001 0.000 0.283 2 T C -0.521 174.143 174.700 -0.060 0.000 1.000 2 T CA -0.821 61.295 62.100 0.027 0.000 0.977 2 T CB 1.782 70.722 68.868 0.119 0.000 0.979 2 T HN 0.506 nan 8.240 nan 0.000 0.446 3 D N 2.747 123.106 120.400 -0.069 0.000 2.359 3 D HA 0.120 4.761 4.640 0.001 0.000 0.250 3 D C 0.084 176.260 176.300 -0.207 0.000 1.264 3 D CA -0.519 53.417 54.000 -0.107 0.000 0.911 3 D CB 0.568 41.344 40.800 -0.040 0.000 1.056 3 D HN 0.162 nan 8.370 nan 0.000 0.499 4 L N 2.825 123.791 121.223 -0.429 0.000 2.685 4 L HA 0.156 4.497 4.340 0.001 0.000 0.233 4 L C 0.441 177.156 176.870 -0.258 0.000 1.173 4 L CA 0.013 54.478 54.840 -0.625 0.000 0.961 4 L CB -0.808 40.323 42.059 -1.547 0.000 1.217 4 L HN 0.193 nan 8.230 nan 0.000 0.478 5 S N 0.452 116.126 115.700 -0.043 0.000 2.563 5 S HA 0.311 4.782 4.470 0.001 0.000 0.294 5 S C 1.403 176.052 174.600 0.083 0.000 1.279 5 S CA 0.617 58.895 58.200 0.130 0.000 1.069 5 S CB 0.112 63.367 63.200 0.092 0.000 0.828 5 S HN 0.678 nan 8.310 nan 0.000 0.497 6 G N 2.467 111.332 108.800 0.109 0.000 2.153 6 G HA2 -0.260 3.700 3.960 0.001 0.000 0.252 6 G HA3 -0.260 3.700 3.960 0.001 0.000 0.252 6 G C -0.190 174.716 174.900 0.010 0.000 0.994 6 G CA 0.493 45.607 45.100 0.024 0.000 0.698 6 G HN 0.611 nan 8.290 nan 0.000 0.521 7 K N -0.986 119.465 120.400 0.086 0.000 2.443 7 K HA 0.779 5.100 4.320 0.001 0.000 0.251 7 K C -0.010 176.686 176.600 0.161 0.000 0.972 7 K CA -0.487 55.825 56.287 0.042 0.000 0.833 7 K CB 3.117 35.573 32.500 -0.074 0.000 1.317 7 K HN 0.650 nan 8.250 nan 0.000 0.441 8 V N -1.692 118.272 119.914 0.084 0.000 3.001 8 V HA 0.611 4.732 4.120 0.001 0.000 0.314 8 V C -0.994 175.131 176.094 0.051 0.000 1.099 8 V CA -1.035 61.373 62.300 0.180 0.000 0.989 8 V CB 1.179 33.164 31.823 0.271 0.000 1.040 8 V HN 0.491 nan 8.190 nan 0.000 0.434 9 F N 1.750 121.837 119.950 0.227 0.000 2.438 9 F HA 0.607 5.135 4.527 0.001 0.000 0.356 9 F C 0.406 176.143 175.800 -0.104 0.000 1.099 9 F CA -0.503 57.452 58.000 -0.075 0.000 1.185 9 F CB 1.461 40.372 39.000 -0.150 0.000 1.115 9 F HN 0.334 nan 8.300 nan 0.000 0.526 10 V N 5.467 125.349 119.914 -0.053 0.000 2.347 10 V HA 0.259 4.380 4.120 0.001 0.000 0.280 10 V C -0.499 175.403 176.094 -0.320 0.000 1.021 10 V CA -0.799 61.468 62.300 -0.055 0.000 0.847 10 V CB 0.691 32.497 31.823 -0.028 0.000 0.990 10 V HN 0.417 nan 8.190 nan 0.000 0.444 11 F N 6.476 126.440 119.950 0.024 0.000 2.309 11 F HA 0.397 4.924 4.527 0.001 0.000 0.366 11 F C -1.648 174.043 175.800 -0.181 0.000 1.104 11 F CA -2.221 55.732 58.000 -0.077 0.000 1.179 11 F CB 1.085 40.109 39.000 0.041 0.000 1.437 11 F HN 0.396 nan 8.300 nan 0.000 0.528 12 P HA -0.009 nan 4.420 nan 0.000 0.236 12 P C -0.527 176.742 177.300 -0.052 0.000 1.177 12 P CA 0.610 63.604 63.100 -0.177 0.000 0.773 12 P CB 0.292 31.763 31.700 -0.382 0.000 0.878 13 R N -1.672 118.830 120.500 0.003 0.000 2.739 13 R HA 0.482 4.822 4.340 0.001 0.000 0.271 13 R C -0.858 175.457 176.300 0.024 0.000 1.010 13 R CA -0.974 55.155 56.100 0.049 0.000 0.897 13 R CB 1.038 31.433 30.300 0.159 0.000 1.236 13 R HN -0.240 nan 8.270 nan 0.000 0.466 14 E N 1.569 121.769 120.200 -0.000 0.000 2.344 14 E HA 0.254 4.605 4.350 0.001 0.000 0.270 14 E C -0.941 175.678 176.600 0.032 0.000 1.021 14 E CA 0.029 56.424 56.400 -0.008 0.000 0.887 14 E CB 0.762 30.450 29.700 -0.021 0.000 0.997 14 E HN 0.688 nan 8.360 nan 0.000 0.429 15 S N 1.802 117.523 115.700 0.034 0.000 2.661 15 S HA 0.189 4.660 4.470 0.001 0.000 0.268 15 S C -0.525 174.106 174.600 0.051 0.000 1.162 15 S CA -0.746 57.487 58.200 0.056 0.000 0.817 15 S CB 1.464 64.717 63.200 0.088 0.000 1.141 15 S HN 0.330 nan 8.310 nan 0.000 0.477 16 V N 0.665 120.627 119.914 0.079 0.000 3.376 16 V HA 0.346 4.467 4.120 0.001 0.000 0.313 16 V C 0.809 177.008 176.094 0.175 0.000 1.393 16 V CA 1.210 63.579 62.300 0.114 0.000 1.125 16 V CB -0.222 31.675 31.823 0.124 0.000 1.037 16 V HN 1.046 nan 8.190 nan 0.000 0.440 17 T N -0.854 113.785 114.554 0.141 0.000 3.125 17 T HA 0.196 4.546 4.350 0.001 0.000 0.252 17 T C 0.165 175.019 174.700 0.257 0.000 0.981 17 T CA -0.047 62.184 62.100 0.218 0.000 1.069 17 T CB 0.203 69.173 68.868 0.170 0.000 1.091 17 T HN 0.386 nan 8.240 nan 0.000 0.460 18 D N 3.490 123.990 120.400 0.167 0.000 2.401 18 D HA 0.229 4.870 4.640 0.001 0.000 0.254 18 D C 0.073 176.491 176.300 0.196 0.000 1.192 18 D CA 0.510 54.611 54.000 0.169 0.000 0.885 18 D CB 0.296 41.211 40.800 0.193 0.000 1.147 18 D HN 0.621 nan 8.370 nan 0.000 0.478 19 H N -1.693 117.388 119.070 0.018 0.000 2.967 19 H HA 0.524 5.081 4.556 0.001 0.000 0.318 19 H C -1.693 173.636 175.328 0.002 0.000 1.375 19 H CA -0.999 55.043 56.048 -0.010 0.000 1.132 19 H CB 0.449 30.025 29.762 -0.309 0.000 1.848 19 H HN 0.046 nan 8.280 nan 0.000 0.524 20 V N 2.234 122.164 119.914 0.026 0.000 2.483 20 V HA 0.216 4.337 4.120 0.001 0.000 0.297 20 V C -0.381 175.680 176.094 -0.054 0.000 1.027 20 V CA -0.992 61.201 62.300 -0.179 0.000 0.855 20 V CB 1.398 32.880 31.823 -0.568 0.000 0.995 20 V HN 0.633 nan 8.190 nan 0.000 0.424 21 N N 4.109 122.800 118.700 -0.015 0.000 2.488 21 N HA 0.448 5.188 4.740 0.001 0.000 0.274 21 N C -0.853 174.656 175.510 -0.002 0.000 1.111 21 N CA -0.438 52.612 53.050 0.001 0.000 0.974 21 N CB 1.674 40.168 38.487 0.012 0.000 1.089 21 N HN 0.359 nan 8.380 nan 0.000 0.465 22 L N 3.193 124.402 121.223 -0.024 0.000 2.272 22 L HA 0.491 4.831 4.340 0.001 0.000 0.289 22 L C 0.144 177.007 176.870 -0.012 0.000 1.032 22 L CA -0.354 54.502 54.840 0.027 0.000 0.810 22 L CB 0.767 42.862 42.059 0.060 0.000 1.205 22 L HN 0.403 nan 8.230 nan 0.000 0.422 23 I N 2.451 123.013 120.570 -0.013 0.000 2.336 23 I HA 0.436 4.606 4.170 0.001 0.000 0.292 23 I C 0.282 176.388 176.117 -0.018 0.000 0.991 23 I CA -0.179 61.097 61.300 -0.040 0.000 1.227 23 I CB 1.668 39.626 38.000 -0.071 0.000 1.366 23 I HN 0.517 nan 8.210 nan 0.000 0.466 24 T N 6.515 121.071 114.554 0.004 0.000 2.916 24 T HA 0.513 4.863 4.350 0.001 0.000 0.298 24 T C -2.601 172.125 174.700 0.044 0.000 1.031 24 T CA -1.376 60.749 62.100 0.042 0.000 0.993 24 T CB 1.771 70.685 68.868 0.078 0.000 1.045 24 T HN 0.399 nan 8.240 nan 0.000 0.454 25 P HA 0.264 nan 4.420 nan 0.000 0.219 25 P C 0.844 178.183 177.300 0.065 0.000 1.832 25 P CA -0.507 62.628 63.100 0.058 0.000 1.014 25 P CB 0.188 31.926 31.700 0.063 0.000 1.939 26 L N 1.925 123.190 121.223 0.070 0.000 1.937 26 L HA -0.191 4.150 4.340 0.001 0.000 0.213 26 L C 1.602 178.517 176.870 0.075 0.000 1.077 26 L CA 2.168 57.062 54.840 0.090 0.000 0.758 26 L CB -0.844 41.285 42.059 0.117 0.000 0.888 26 L HN 0.272 nan 8.230 nan 0.000 0.433 27 E N -2.043 118.194 120.200 0.062 0.000 4.924 27 E HA -0.288 4.063 4.350 0.001 0.000 0.229 27 E C 0.534 177.157 176.600 0.040 0.000 0.912 27 E CA 1.570 57.996 56.400 0.043 0.000 1.857 27 E CB -1.295 28.426 29.700 0.035 0.000 1.787 27 E HN 0.440 nan 8.360 nan 0.000 0.427 28 K N 2.294 122.728 120.400 0.057 0.000 2.240 28 K HA 0.291 4.612 4.320 0.001 0.000 0.271 28 K C -2.522 174.123 176.600 0.076 0.000 1.018 28 K CA -1.831 54.484 56.287 0.047 0.000 0.874 28 K CB 1.402 33.934 32.500 0.052 0.000 1.098 28 K HN -0.085 nan 8.250 nan 0.000 0.458 29 P HA -0.059 nan 4.420 nan 0.000 0.264 29 P C -0.654 176.745 177.300 0.165 0.000 1.193 29 P CA 0.121 63.271 63.100 0.083 0.000 0.763 29 P CB 0.530 32.213 31.700 -0.029 0.000 0.810 30 L N 3.414 124.785 121.223 0.246 0.000 2.319 30 L HA 0.119 4.460 4.340 0.001 0.000 0.280 30 L C 1.885 179.025 176.870 0.450 0.000 1.099 30 L CA 0.174 55.209 54.840 0.325 0.000 0.828 30 L CB 0.388 42.645 42.059 0.330 0.000 1.150 30 L HN 0.452 nan 8.230 nan 0.000 0.442 31 Q N 1.662 121.697 119.800 0.392 0.000 2.324 31 Q HA 0.168 4.509 4.340 0.001 0.000 0.207 31 Q C -0.251 175.865 176.000 0.195 0.000 0.928 31 Q CA 0.524 56.528 55.803 0.334 0.000 0.890 31 Q CB 0.725 29.619 28.738 0.260 0.000 1.001 31 Q HN 0.617 nan 8.270 nan 0.000 0.517 32 N N -0.303 118.539 118.700 0.237 0.000 2.225 32 N HA 0.403 5.143 4.740 0.001 0.000 0.298 32 N C -1.355 174.368 175.510 0.354 0.000 1.076 32 N CA -0.351 52.794 53.050 0.159 0.000 0.792 32 N CB 2.134 40.648 38.487 0.044 0.000 1.498 32 N HN 0.018 nan 8.380 nan 0.000 0.474 33 F N -1.625 118.453 119.950 0.214 0.000 2.678 33 F HA 0.650 5.178 4.527 0.001 0.000 0.308 33 F C -1.360 174.556 175.800 0.194 0.000 1.118 33 F CA -0.612 57.520 58.000 0.221 0.000 0.959 33 F CB 1.468 40.600 39.000 0.219 0.000 1.305 33 F HN 0.140 nan 8.300 nan 0.000 0.443 34 T N 3.725 118.548 114.554 0.448 0.000 2.861 34 T HA 0.674 5.024 4.350 0.001 0.000 0.287 34 T C -1.806 173.290 174.700 0.660 0.000 1.003 34 T CA -0.464 61.852 62.100 0.360 0.000 0.977 34 T CB 1.651 70.607 68.868 0.147 0.000 0.996 34 T HN 0.840 nan 8.240 nan 0.000 0.448 35 L N 3.051 124.569 121.223 0.491 0.000 2.376 35 L HA 0.777 5.118 4.340 0.001 0.000 0.275 35 L C -1.403 175.660 176.870 0.322 0.000 0.987 35 L CA -0.275 54.787 54.840 0.370 0.000 0.828 35 L CB 0.869 43.004 42.059 0.127 0.000 1.249 35 L HN 0.804 nan 8.230 nan 0.000 0.409 36 c N 5.059 123.907 118.600 0.413 0.000 2.563 36 c HA 0.940 5.511 4.570 0.001 0.000 0.314 36 c C -0.669 173.596 174.090 0.292 0.000 1.199 36 c CA -0.706 55.767 56.329 0.240 0.000 1.564 36 c CB 0.853 43.626 42.510 0.439 0.000 2.173 36 c HN 0.834 nan 8.230 nan 0.000 0.485 37 F N -0.350 119.554 119.950 -0.076 0.000 2.807 37 F HA 0.703 5.230 4.527 0.001 0.000 0.316 37 F C -1.091 174.682 175.800 -0.045 0.000 1.162 37 F CA -1.226 56.740 58.000 -0.056 0.000 0.910 37 F CB 0.830 39.794 39.000 -0.060 0.000 1.314 37 F HN 0.379 nan 8.300 nan 0.000 0.454 38 R N 1.065 121.741 120.500 0.293 0.000 2.664 38 R HA 0.927 5.268 4.340 0.001 0.000 0.286 38 R C -1.293 175.367 176.300 0.601 0.000 0.967 38 R CA -1.095 55.256 56.100 0.417 0.000 0.933 38 R CB 2.037 32.622 30.300 0.475 0.000 1.146 38 R HN 1.027 nan 8.270 nan 0.000 0.468 39 A N 1.968 125.114 122.820 0.543 0.000 2.520 39 A HA 0.497 4.818 4.320 0.001 0.000 0.298 39 A C -2.074 175.634 177.584 0.207 0.000 1.051 39 A CA -0.483 51.837 52.037 0.472 0.000 0.690 39 A CB 1.554 20.859 19.000 0.508 0.000 1.281 39 A HN 0.624 nan 8.150 nan 0.000 0.402 40 Y N 1.546 121.763 120.300 -0.139 0.000 2.333 40 Y HA 0.680 5.230 4.550 0.001 0.000 0.324 40 Y C -0.427 175.345 175.900 -0.212 0.000 1.033 40 Y CA -1.016 56.789 58.100 -0.491 0.000 1.224 40 Y CB 1.539 39.098 38.460 -1.501 0.000 1.120 40 Y HN 0.850 nan 8.280 nan 0.000 0.457 41 S N 3.226 118.866 115.700 -0.100 0.000 2.549 41 S HA 0.478 4.949 4.470 0.001 0.000 0.280 41 S C -0.722 173.732 174.600 -0.242 0.000 1.109 41 S CA -0.580 57.417 58.200 -0.337 0.000 0.905 41 S CB 1.015 63.938 63.200 -0.461 0.000 1.081 41 S HN 0.670 nan 8.310 nan 0.000 0.477 42 D N 2.872 123.090 120.400 -0.304 0.000 2.501 42 D HA 0.217 4.858 4.640 0.001 0.000 0.226 42 D C 0.075 176.448 176.300 0.123 0.000 1.198 42 D CA -0.269 53.630 54.000 -0.167 0.000 0.830 42 D CB -0.353 40.242 40.800 -0.342 0.000 1.014 42 D HN 0.382 nan 8.370 nan 0.000 0.496 43 L N 0.709 121.948 121.223 0.027 0.000 2.455 43 L HA 0.136 4.476 4.340 0.001 0.000 0.272 43 L C 1.147 178.158 176.870 0.236 0.000 1.174 43 L CA -0.082 54.799 54.840 0.068 0.000 0.869 43 L CB 1.174 43.151 42.059 -0.136 0.000 1.130 43 L HN 0.015 nan 8.230 nan 0.000 0.474 44 S N 1.473 117.220 115.700 0.078 0.000 2.483 44 S HA 0.048 4.519 4.470 0.001 0.000 0.221 44 S C 0.719 175.259 174.600 -0.102 0.000 1.030 44 S CA -0.107 57.994 58.200 -0.165 0.000 0.925 44 S CB 0.132 63.199 63.200 -0.221 0.000 0.795 44 S HN 0.664 nan 8.310 nan 0.000 0.511 45 R N 1.544 122.037 120.500 -0.011 0.000 2.726 45 R HA 0.617 4.957 4.340 0.001 0.000 0.272 45 R C 0.156 176.450 176.300 -0.010 0.000 1.097 45 R CA -0.206 55.887 56.100 -0.012 0.000 1.198 45 R CB 0.126 30.435 30.300 0.016 0.000 1.114 45 R HN 0.056 nan 8.270 nan 0.000 0.550 46 A N 0.999 123.772 122.820 -0.078 0.000 2.483 46 A HA 0.340 4.660 4.320 0.001 0.000 0.238 46 A C -0.815 176.668 177.584 -0.168 0.000 1.070 46 A CA -0.127 51.754 52.037 -0.259 0.000 0.770 46 A CB -0.284 18.616 19.000 -0.167 0.000 1.008 46 A HN 0.750 nan 8.150 nan 0.000 0.497 47 Y N -0.730 119.303 120.300 -0.446 0.000 2.624 47 Y HA 0.660 5.210 4.550 0.001 0.000 0.334 47 Y C -0.234 175.475 175.900 -0.319 0.000 1.155 47 Y CA -0.790 57.160 58.100 -0.250 0.000 1.046 47 Y CB 0.754 39.191 38.460 -0.038 0.000 1.316 47 Y HN 0.611 nan 8.280 nan 0.000 0.457 48 S N 1.574 117.397 115.700 0.206 0.000 2.499 48 S HA 0.466 4.936 4.470 0.001 0.000 0.279 48 S C 0.024 174.770 174.600 0.244 0.000 1.219 48 S CA -0.566 57.796 58.200 0.270 0.000 1.062 48 S CB 0.546 63.910 63.200 0.275 0.000 0.978 48 S HN 0.814 nan 8.310 nan 0.000 0.489 49 L N 3.550 124.907 121.223 0.223 0.000 2.316 49 L HA 0.482 4.823 4.340 0.001 0.000 0.207 49 L C -0.076 176.760 176.870 -0.057 0.000 1.070 49 L CA 0.264 55.143 54.840 0.065 0.000 0.820 49 L CB 0.192 42.450 42.059 0.333 0.000 0.992 49 L HN 0.697 nan 8.230 nan 0.000 0.466 50 F N -0.143 119.772 119.950 -0.058 0.000 2.730 50 F HA 0.391 4.919 4.527 0.001 0.000 0.335 50 F C -0.476 175.353 175.800 0.048 0.000 1.212 50 F CA -0.661 57.291 58.000 -0.080 0.000 1.016 50 F CB 1.624 40.572 39.000 -0.086 0.000 1.290 50 F HN -0.348 nan 8.300 nan 0.000 0.495 51 S N 6.159 121.683 115.700 -0.294 0.000 2.530 51 S HA 0.490 4.961 4.470 0.001 0.000 0.322 51 S C -1.899 172.578 174.600 -0.204 0.000 1.085 51 S CA -0.311 57.808 58.200 -0.135 0.000 1.096 51 S CB 0.618 63.772 63.200 -0.077 0.000 0.988 51 S HN 0.595 nan 8.310 nan 0.000 0.466 52 Y N 5.480 125.676 120.300 -0.174 0.000 2.363 52 Y HA 0.610 5.160 4.550 0.001 0.000 0.325 52 Y C -1.155 174.735 175.900 -0.018 0.000 0.984 52 Y CA -1.033 56.993 58.100 -0.123 0.000 1.248 52 Y CB 0.696 39.146 38.460 -0.017 0.000 1.116 52 Y HN 0.674 nan 8.280 nan 0.000 0.470 53 N N 2.525 121.259 118.700 0.058 0.000 2.319 53 N HA 0.591 5.332 4.740 0.001 0.000 0.305 53 N C -0.812 174.805 175.510 0.179 0.000 1.103 53 N CA -0.419 52.712 53.050 0.135 0.000 0.815 53 N CB 1.973 40.515 38.487 0.092 0.000 1.288 53 N HN 0.643 nan 8.380 nan 0.000 0.493 54 T N -2.108 112.584 114.554 0.230 0.000 2.942 54 T HA 0.397 4.748 4.350 0.001 0.000 0.289 54 T C -0.228 174.467 174.700 -0.009 0.000 1.044 54 T CA -0.945 61.258 62.100 0.173 0.000 1.023 54 T CB 0.875 69.814 68.868 0.117 0.000 1.123 54 T HN 0.269 nan 8.240 nan 0.000 0.512 55 Q N 0.480 120.013 119.800 -0.445 0.000 2.247 55 Q HA 0.341 4.681 4.340 0.001 0.000 0.288 55 Q C 1.385 177.281 176.000 -0.175 0.000 1.079 55 Q CA 1.179 56.673 55.803 -0.515 0.000 0.932 55 Q CB 0.157 28.520 28.738 -0.625 0.000 1.133 55 Q HN 1.257 nan 8.270 nan 0.000 0.377 56 G N 3.484 112.230 108.800 -0.091 0.000 2.184 56 G HA2 -0.327 3.634 3.960 0.001 0.000 0.264 56 G HA3 -0.327 3.634 3.960 0.001 0.000 0.264 56 G C 0.055 174.962 174.900 0.011 0.000 0.975 56 G CA 0.117 45.199 45.100 -0.030 0.000 0.642 56 G HN 0.543 nan 8.290 nan 0.000 0.536 57 R N 0.450 120.971 120.500 0.034 0.000 2.422 57 R HA 0.472 4.812 4.340 0.001 0.000 0.307 57 R C -1.019 175.330 176.300 0.081 0.000 1.004 57 R CA -0.688 55.455 56.100 0.071 0.000 0.882 57 R CB 1.220 31.585 30.300 0.108 0.000 1.164 57 R HN 0.237 nan 8.270 nan 0.000 0.489 58 D N 1.578 122.008 120.400 0.050 0.000 2.304 58 D HA 0.094 4.735 4.640 0.001 0.000 0.247 58 D C -0.161 176.152 176.300 0.020 0.000 1.089 58 D CA 0.162 54.177 54.000 0.024 0.000 0.910 58 D CB 0.670 41.461 40.800 -0.015 0.000 1.199 58 D HN 0.403 nan 8.370 nan 0.000 0.426 59 N N 1.703 120.396 118.700 -0.012 0.000 2.725 59 N HA -0.226 4.514 4.740 0.001 0.000 0.251 59 N C 0.451 176.005 175.510 0.073 0.000 1.031 59 N CA 0.896 53.921 53.050 -0.042 0.000 0.720 59 N CB -0.995 37.360 38.487 -0.219 0.000 0.930 59 N HN 0.574 nan 8.380 nan 0.000 0.543 60 E N 0.088 120.372 120.200 0.141 0.000 2.072 60 E HA 0.019 4.369 4.350 0.001 0.000 0.191 60 E C 0.403 177.048 176.600 0.075 0.000 0.985 60 E CA 0.903 57.410 56.400 0.178 0.000 0.801 60 E CB 0.184 30.070 29.700 0.311 0.000 0.750 60 E HN 0.440 nan 8.360 nan 0.000 0.452 61 L N 0.367 121.628 121.223 0.062 0.000 2.596 61 L HA 0.489 4.829 4.340 0.001 0.000 0.265 61 L C -2.181 174.777 176.870 0.148 0.000 0.962 61 L CA -1.007 53.792 54.840 -0.069 0.000 0.891 61 L CB 1.588 43.296 42.059 -0.585 0.000 1.248 61 L HN 0.007 nan 8.230 nan 0.000 0.410 62 L N 5.885 127.252 121.223 0.240 0.000 2.439 62 L HA 0.754 5.095 4.340 0.001 0.000 0.270 62 L C -1.425 175.724 176.870 0.465 0.000 0.972 62 L CA -0.373 54.655 54.840 0.313 0.000 0.836 62 L CB 2.270 44.401 42.059 0.120 0.000 1.255 62 L HN 0.360 nan 8.230 nan 0.000 0.404 63 V N 5.647 125.867 119.914 0.509 0.000 2.364 63 V HA 0.371 4.491 4.120 0.001 0.000 0.272 63 V C -1.013 175.410 176.094 0.548 0.000 1.036 63 V CA -0.341 62.310 62.300 0.584 0.000 0.880 63 V CB 0.834 33.039 31.823 0.638 0.000 0.991 63 V HN 0.702 nan 8.190 nan 0.000 0.460 64 Y N 4.437 124.952 120.300 0.359 0.000 2.373 64 Y HA 0.555 5.105 4.550 0.001 0.000 0.336 64 Y C -0.113 175.810 175.900 0.039 0.000 0.979 64 Y CA -1.292 56.928 58.100 0.201 0.000 1.080 64 Y CB 1.843 40.464 38.460 0.269 0.000 1.190 64 Y HN 0.607 nan 8.280 nan 0.000 0.446 65 K N 5.029 125.090 120.400 -0.564 0.000 2.266 65 K HA 0.231 4.551 4.320 0.001 0.000 0.274 65 K C 0.485 176.588 176.600 -0.830 0.000 1.090 65 K CA -0.113 55.721 56.287 -0.754 0.000 0.925 65 K CB 0.660 32.526 32.500 -1.057 0.000 1.225 65 K HN 0.717 nan 8.250 nan 0.000 0.458 66 E N 3.974 123.893 120.200 -0.468 0.000 2.047 66 E HA -0.116 4.234 4.350 0.001 0.000 0.191 66 E C 0.173 176.597 176.600 -0.293 0.000 0.987 66 E CA 1.235 57.476 56.400 -0.264 0.000 0.799 66 E CB 0.014 29.671 29.700 -0.071 0.000 0.752 66 E HN 0.683 nan 8.360 nan 0.000 0.449 67 R N -1.334 118.967 120.500 -0.332 0.000 2.741 67 R HA 0.403 4.744 4.340 0.001 0.000 0.274 67 R C -0.750 175.347 176.300 -0.337 0.000 1.029 67 R CA -0.780 55.143 56.100 -0.295 0.000 0.880 67 R CB 0.799 30.976 30.300 -0.204 0.000 1.264 67 R HN -0.204 nan 8.270 nan 0.000 0.465 68 V N 1.446 121.180 119.914 -0.301 0.000 2.644 68 V HA 0.164 4.284 4.120 0.001 0.000 0.305 68 V C 1.522 177.498 176.094 -0.197 0.000 1.053 68 V CA 2.177 64.330 62.300 -0.245 0.000 1.186 68 V CB 0.462 32.130 31.823 -0.258 0.000 0.895 68 V HN 1.090 nan 8.190 nan 0.000 0.490 69 G N 3.792 112.489 108.800 -0.171 0.000 2.159 69 G HA2 -0.236 3.724 3.960 0.001 0.000 0.256 69 G HA3 -0.236 3.724 3.960 0.001 0.000 0.256 69 G C -0.016 174.809 174.900 -0.126 0.000 0.977 69 G CA 0.364 45.416 45.100 -0.080 0.000 0.652 69 G HN 0.736 nan 8.290 nan 0.000 0.531 70 E N -0.619 119.382 120.200 -0.331 0.000 2.241 70 E HA 0.594 4.944 4.350 0.001 0.000 0.263 70 E C -1.351 174.932 176.600 -0.528 0.000 0.882 70 E CA -0.777 55.450 56.400 -0.289 0.000 0.769 70 E CB 1.192 30.765 29.700 -0.211 0.000 1.185 70 E HN 0.240 nan 8.360 nan 0.000 0.415 71 Y N 0.815 120.914 120.300 -0.335 0.000 2.350 71 Y HA 0.400 4.950 4.550 0.001 0.000 0.338 71 Y C -0.028 175.664 175.900 -0.345 0.000 0.961 71 Y CA -0.639 57.166 58.100 -0.491 0.000 1.100 71 Y CB 2.236 40.037 38.460 -1.098 0.000 1.179 71 Y HN 0.280 nan 8.280 nan 0.000 0.454 72 S N 3.575 119.338 115.700 0.105 0.000 2.501 72 S HA 0.642 5.113 4.470 0.001 0.000 0.301 72 S C -1.448 173.456 174.600 0.506 0.000 1.096 72 S CA -0.661 57.690 58.200 0.252 0.000 1.063 72 S CB 1.507 64.826 63.200 0.199 0.000 1.042 72 S HN 0.518 nan 8.310 nan 0.000 0.494 73 L N 3.231 124.702 121.223 0.412 0.000 2.333 73 L HA 0.605 4.945 4.340 0.001 0.000 0.280 73 L C -1.958 174.962 176.870 0.085 0.000 1.004 73 L CA -0.377 54.667 54.840 0.341 0.000 0.820 73 L CB 0.730 42.923 42.059 0.223 0.000 1.247 73 L HN 0.599 nan 8.230 nan 0.000 0.416 74 Y N 5.751 126.122 120.300 0.119 0.000 2.328 74 Y HA 0.605 5.155 4.550 0.001 0.000 0.337 74 Y C -0.152 175.715 175.900 -0.055 0.000 1.008 74 Y CA -0.697 57.423 58.100 0.032 0.000 1.129 74 Y CB 1.462 39.938 38.460 0.026 0.000 1.185 74 Y HN 0.313 nan 8.280 nan 0.000 0.476 75 I N 2.573 123.125 120.570 -0.031 0.000 2.418 75 I HA 0.289 4.460 4.170 0.001 0.000 0.287 75 I C 0.738 176.728 176.117 -0.211 0.000 1.008 75 I CA -0.837 60.324 61.300 -0.232 0.000 1.104 75 I CB 1.152 38.764 38.000 -0.646 0.000 1.264 75 I HN 0.866 nan 8.210 nan 0.000 0.438 76 G N 6.312 115.033 108.800 -0.132 0.000 2.393 76 G HA2 -0.338 3.622 3.960 0.001 0.000 0.299 76 G HA3 -0.338 3.622 3.960 0.001 0.000 0.299 76 G C 1.001 175.861 174.900 -0.067 0.000 0.990 76 G CA 1.050 46.027 45.100 -0.204 0.000 1.118 76 G HN 0.883 nan 8.290 nan 0.000 0.513 77 R N -2.429 118.127 120.500 0.093 0.000 3.870 77 R HA -0.199 4.141 4.340 0.001 0.000 0.463 77 R C 0.948 177.408 176.300 0.267 0.000 0.790 77 R CA 1.930 58.141 56.100 0.185 0.000 1.576 77 R CB -1.547 28.830 30.300 0.127 0.000 2.233 77 R HN 0.786 nan 8.270 nan 0.000 0.463 78 H N 0.701 119.759 119.070 -0.020 0.000 2.551 78 H HA 0.342 4.899 4.556 0.001 0.000 0.358 78 H C 0.133 175.374 175.328 -0.145 0.000 1.151 78 H CA -0.240 55.766 56.048 -0.070 0.000 1.374 78 H CB 1.205 30.897 29.762 -0.116 0.000 1.473 78 H HN -0.048 nan 8.280 nan 0.000 0.574 79 K N 2.272 122.573 120.400 -0.165 0.000 2.371 79 K HA 0.384 4.704 4.320 0.001 0.000 0.251 79 K C -1.313 175.160 176.600 -0.213 0.000 0.934 79 K CA -0.707 55.310 56.287 -0.449 0.000 0.798 79 K CB 1.832 33.875 32.500 -0.762 0.000 1.204 79 K HN 0.470 nan 8.250 nan 0.000 0.427 80 V N -0.616 119.206 119.914 -0.154 0.000 2.914 80 V HA 0.718 4.839 4.120 0.001 0.000 0.314 80 V C -0.815 175.295 176.094 0.026 0.000 1.084 80 V CA -0.558 61.728 62.300 -0.025 0.000 0.963 80 V CB 1.802 33.661 31.823 0.060 0.000 1.025 80 V HN 0.757 nan 8.190 nan 0.000 0.432 81 T N 2.262 116.837 114.554 0.035 0.000 2.921 81 T HA 0.670 5.020 4.350 0.001 0.000 0.297 81 T C -0.479 174.242 174.700 0.035 0.000 1.013 81 T CA -0.376 61.745 62.100 0.035 0.000 0.990 81 T CB 1.680 70.540 68.868 -0.012 0.000 1.023 81 T HN 0.883 nan 8.240 nan 0.000 0.447 82 S N 1.867 117.577 115.700 0.017 0.000 2.542 82 S HA 0.602 5.072 4.470 0.001 0.000 0.293 82 S C -0.685 173.896 174.600 -0.033 0.000 1.089 82 S CA -0.905 57.297 58.200 0.003 0.000 0.961 82 S CB 1.561 64.797 63.200 0.061 0.000 1.062 82 S HN 0.511 nan 8.310 nan 0.000 0.483 83 K N 1.085 121.470 120.400 -0.025 0.000 2.156 83 K HA 0.806 5.126 4.320 0.001 0.000 0.250 83 K C -1.296 175.298 176.600 -0.010 0.000 0.955 83 K CA -0.685 55.590 56.287 -0.019 0.000 0.855 83 K CB 2.002 34.485 32.500 -0.028 0.000 1.101 83 K HN 0.299 nan 8.250 nan 0.000 0.434 84 V N 3.264 123.188 119.914 0.017 0.000 3.012 84 V HA 0.404 4.524 4.120 0.001 0.000 0.307 84 V C -1.375 174.735 176.094 0.025 0.000 1.166 84 V CA -0.884 61.426 62.300 0.018 0.000 0.974 84 V CB 1.939 33.782 31.823 0.034 0.000 1.040 84 V HN 0.633 nan 8.190 nan 0.000 0.428 85 I N 5.850 126.429 120.570 0.014 0.000 2.379 85 I HA 0.394 4.564 4.170 0.001 0.000 0.290 85 I C 0.256 176.400 176.117 0.045 0.000 1.063 85 I CA 0.342 61.656 61.300 0.022 0.000 1.351 85 I CB 0.498 38.505 38.000 0.012 0.000 1.410 85 I HN 0.777 nan 8.210 nan 0.000 0.505 86 E N 6.028 126.267 120.200 0.065 0.000 2.408 86 E HA 0.549 4.899 4.350 0.001 0.000 0.275 86 E C -1.430 175.235 176.600 0.107 0.000 0.935 86 E CA -1.231 55.225 56.400 0.095 0.000 0.775 86 E CB 1.840 31.624 29.700 0.140 0.000 1.277 86 E HN 0.294 nan 8.360 nan 0.000 0.455 87 K N 0.656 121.127 120.400 0.118 0.000 2.098 87 K HA 0.475 4.795 4.320 0.001 0.000 0.257 87 K C -1.238 175.491 176.600 0.215 0.000 0.999 87 K CA -0.529 55.838 56.287 0.133 0.000 0.924 87 K CB 0.771 33.325 32.500 0.090 0.000 1.028 87 K HN 0.443 nan 8.250 nan 0.000 0.466 88 F N 2.215 122.192 119.950 0.045 0.000 2.574 88 F HA 0.439 4.967 4.527 0.001 0.000 0.313 88 F C -2.422 173.404 175.800 0.044 0.000 1.130 88 F CA -2.056 55.973 58.000 0.049 0.000 0.936 88 F CB 1.082 40.100 39.000 0.030 0.000 1.219 88 F HN 0.394 nan 8.300 nan 0.000 0.445 89 P HA 0.762 nan 4.420 nan 0.000 0.281 89 P C -1.728 175.512 177.300 -0.100 0.000 1.249 89 P CA -0.585 62.101 63.100 -0.690 0.000 0.810 89 P CB 1.603 32.842 31.700 -0.770 0.000 1.008 90 A N 1.956 124.821 122.820 0.075 0.000 2.566 90 A HA 0.641 4.961 4.320 0.001 0.000 0.297 90 A C -3.008 174.601 177.584 0.041 0.000 1.059 90 A CA -1.378 50.697 52.037 0.064 0.000 0.691 90 A CB 0.752 19.794 19.000 0.069 0.000 1.282 90 A HN 0.357 nan 8.150 nan 0.000 0.401 91 P HA 0.355 nan 4.420 nan 0.000 0.269 91 P C -0.686 176.656 177.300 0.069 0.000 1.209 91 P CA -0.040 62.888 63.100 -0.287 0.000 0.776 91 P CB 0.913 32.440 31.700 -0.289 0.000 0.876 92 V N 2.524 122.548 119.914 0.184 0.000 2.888 92 V HA 0.325 4.445 4.120 0.001 0.000 0.309 92 V C -1.312 174.947 176.094 0.274 0.000 1.114 92 V CA -0.666 61.770 62.300 0.226 0.000 0.940 92 V CB 1.920 33.876 31.823 0.222 0.000 1.021 92 V HN 0.610 nan 8.190 nan 0.000 0.426 93 H N 6.401 125.562 119.070 0.151 0.000 2.488 93 H HA 0.581 5.138 4.556 0.001 0.000 0.322 93 H C -1.265 174.019 175.328 -0.074 0.000 1.078 93 H CA -0.377 55.734 56.048 0.104 0.000 1.260 93 H CB 1.496 31.436 29.762 0.296 0.000 1.425 93 H HN 0.593 nan 8.280 nan 0.000 0.471 94 I N 5.133 125.285 120.570 -0.697 0.000 2.436 94 I HA 0.189 4.359 4.170 0.001 0.000 0.289 94 I C -0.497 175.249 176.117 -0.618 0.000 1.010 94 I CA -0.496 60.441 61.300 -0.606 0.000 1.098 94 I CB 1.572 39.146 38.000 -0.710 0.000 1.266 94 I HN 0.472 nan 8.210 nan 0.000 0.434 95 c N 5.582 124.056 118.600 -0.210 0.000 2.455 95 c HA 0.735 5.306 4.570 0.001 0.000 0.320 95 c C -0.292 173.820 174.090 0.036 0.000 1.226 95 c CA -0.669 55.622 56.329 -0.062 0.000 1.569 95 c CB 1.764 44.265 42.510 -0.015 0.000 2.200 95 c HN 0.562 nan 8.230 nan 0.000 0.491 96 V N 4.309 124.205 119.914 -0.030 0.000 2.686 96 V HA 0.826 4.946 4.120 0.001 0.000 0.306 96 V C -0.262 175.745 176.094 -0.145 0.000 1.065 96 V CA 0.111 62.274 62.300 -0.227 0.000 0.894 96 V CB 2.234 33.680 31.823 -0.628 0.000 1.004 96 V HN 1.059 nan 8.190 nan 0.000 0.424 97 S N 5.529 121.102 115.700 -0.211 0.000 2.600 97 S HA 0.860 5.331 4.470 0.001 0.000 0.300 97 S C -1.372 173.003 174.600 -0.374 0.000 1.087 97 S CA -0.654 57.341 58.200 -0.340 0.000 0.965 97 S CB 2.010 65.101 63.200 -0.182 0.000 1.089 97 S HN 1.166 nan 8.310 nan 0.000 0.496 98 W N 1.168 121.979 121.300 -0.816 0.000 3.256 98 W HA 0.601 5.261 4.660 0.001 0.000 0.324 98 W C -1.697 174.626 176.519 -0.327 0.000 1.196 98 W CA -0.394 56.638 57.345 -0.523 0.000 1.206 98 W CB 1.438 30.597 29.460 -0.501 0.000 1.385 98 W HN 0.915 nan 8.180 nan 0.000 0.522 99 E N 3.666 123.220 120.200 -1.076 0.000 2.244 99 E HA 0.242 4.593 4.350 0.001 0.000 0.260 99 E C 0.135 175.932 176.600 -1.338 0.000 0.884 99 E CA -0.115 55.740 56.400 -0.908 0.000 0.777 99 E CB 2.309 31.723 29.700 -0.478 0.000 1.197 99 E HN 0.415 nan 8.360 nan 0.000 0.416 100 S N 2.551 117.495 115.700 -1.261 0.000 2.370 100 S HA -0.187 4.283 4.470 0.001 0.000 0.226 100 S C 1.826 176.147 174.600 -0.465 0.000 1.033 100 S CA 2.261 59.902 58.200 -0.933 0.000 1.011 100 S CB -0.137 62.788 63.200 -0.459 0.000 0.852 100 S HN 0.654 nan 8.310 nan 0.000 0.457 101 S N 0.996 116.490 115.700 -0.343 0.000 2.399 101 S HA -0.099 4.371 4.470 0.001 0.000 0.231 101 S C 1.991 176.481 174.600 -0.183 0.000 1.022 101 S CA 1.625 59.703 58.200 -0.204 0.000 0.983 101 S CB -0.708 62.404 63.200 -0.146 0.000 0.803 101 S HN 0.731 nan 8.310 nan 0.000 0.480 102 S N -0.267 115.291 115.700 -0.236 0.000 2.497 102 S HA 0.520 4.990 4.470 0.001 0.000 0.221 102 S C 1.791 176.294 174.600 -0.162 0.000 1.037 102 S CA 0.596 58.693 58.200 -0.173 0.000 0.920 102 S CB -0.323 62.780 63.200 -0.161 0.000 0.800 102 S HN 1.448 nan 8.310 nan 0.000 0.505 103 G N 1.449 110.085 108.800 -0.274 0.000 2.205 103 G HA2 -0.205 3.755 3.960 0.001 0.000 0.261 103 G HA3 -0.205 3.755 3.960 0.001 0.000 0.261 103 G C 0.072 174.925 174.900 -0.078 0.000 0.980 103 G CA 0.136 45.162 45.100 -0.123 0.000 0.632 103 G HN 0.494 nan 8.290 nan 0.000 0.533 104 I N 1.895 122.360 120.570 -0.176 0.000 2.598 104 I HA 0.442 4.613 4.170 0.001 0.000 0.284 104 I C 0.955 177.049 176.117 -0.037 0.000 1.140 104 I CA 0.325 61.578 61.300 -0.079 0.000 1.420 104 I CB 0.521 38.464 38.000 -0.095 0.000 1.387 104 I HN 0.463 nan 8.210 nan 0.000 0.553 105 A N 7.235 130.102 122.820 0.079 0.000 2.303 105 A HA 0.604 4.925 4.320 0.001 0.000 0.320 105 A C -0.192 177.386 177.584 -0.011 0.000 1.192 105 A CA -0.642 51.441 52.037 0.077 0.000 0.821 105 A CB 0.652 19.738 19.000 0.142 0.000 1.188 105 A HN 0.739 nan 8.150 nan 0.000 0.492 106 E N 1.733 121.898 120.200 -0.058 0.000 2.155 106 E HA 0.424 4.774 4.350 0.001 0.000 0.264 106 E C -1.630 174.938 176.600 -0.054 0.000 0.886 106 E CA -0.194 56.190 56.400 -0.027 0.000 0.752 106 E CB 1.616 31.396 29.700 0.133 0.000 1.133 106 E HN 0.553 nan 8.360 nan 0.000 0.414 107 F N 1.995 121.906 119.950 -0.065 0.000 2.404 107 F HA 0.359 4.887 4.527 0.001 0.000 0.345 107 F C -0.502 175.168 175.800 -0.216 0.000 1.110 107 F CA -0.276 57.683 58.000 -0.069 0.000 1.130 107 F CB 0.737 39.665 39.000 -0.120 0.000 1.129 107 F HN 0.403 nan 8.300 nan 0.000 0.500 108 W N 5.925 127.243 121.300 0.030 0.000 2.475 108 W HA 0.566 5.227 4.660 0.001 0.000 0.320 108 W C -1.270 175.167 176.519 -0.137 0.000 1.022 108 W CA -0.592 56.714 57.345 -0.064 0.000 1.240 108 W CB 1.127 30.541 29.460 -0.077 0.000 1.328 108 W HN 0.027 nan 8.180 nan 0.000 0.439 109 I N 5.034 125.589 120.570 -0.025 0.000 2.382 109 I HA 0.152 4.323 4.170 0.001 0.000 0.286 109 I C 0.102 176.133 176.117 -0.144 0.000 1.002 109 I CA -1.042 60.174 61.300 -0.141 0.000 1.135 109 I CB 1.145 39.006 38.000 -0.231 0.000 1.288 109 I HN 0.558 nan 8.210 nan 0.000 0.448 110 N N 4.982 123.569 118.700 -0.190 0.000 2.721 110 N HA -0.209 4.531 4.740 0.001 0.000 0.249 110 N C 1.085 175.991 175.510 -1.006 0.000 1.072 110 N CA 1.212 53.933 53.050 -0.549 0.000 0.710 110 N CB -1.115 37.266 38.487 -0.176 0.000 0.993 110 N HN 1.116 nan 8.380 nan 0.000 0.547 111 G N -2.049 106.351 108.800 -0.666 0.000 2.153 111 G HA2 -0.317 3.643 3.960 0.001 0.000 0.252 111 G HA3 -0.317 3.643 3.960 0.001 0.000 0.252 111 G C 0.058 174.999 174.900 0.067 0.000 0.994 111 G CA 0.790 45.724 45.100 -0.276 0.000 0.698 111 G HN 0.527 nan 8.290 nan 0.000 0.521 112 T N 2.943 117.504 114.554 0.011 0.000 2.770 112 T HA 0.575 4.926 4.350 0.001 0.000 0.283 112 T C -2.391 172.178 174.700 -0.219 0.000 0.988 112 T CA -0.982 61.090 62.100 -0.047 0.000 0.957 112 T CB 2.781 71.596 68.868 -0.087 0.000 0.930 112 T HN 0.135 nan 8.240 nan 0.000 0.443 113 P HA 0.246 nan 4.420 nan 0.000 0.276 113 P C -0.328 176.649 177.300 -0.538 0.000 1.243 113 P CA -0.378 62.079 63.100 -1.072 0.000 0.768 113 P CB 0.736 31.631 31.700 -1.342 0.000 0.856 114 L N 2.918 123.879 121.223 -0.437 0.000 2.468 114 L HA 0.283 4.623 4.340 0.001 0.000 0.254 114 L C 0.779 177.531 176.870 -0.197 0.000 1.171 114 L CA -1.283 53.424 54.840 -0.221 0.000 0.809 114 L CB 0.466 42.464 42.059 -0.103 0.000 1.155 114 L HN 0.118 nan 8.230 nan 0.000 0.473 115 V N 1.431 121.277 119.914 -0.113 0.000 2.617 115 V HA -0.063 4.057 4.120 0.001 0.000 0.304 115 V C 0.572 176.632 176.094 -0.057 0.000 1.040 115 V CA 0.027 62.276 62.300 -0.084 0.000 1.149 115 V CB -0.003 31.789 31.823 -0.051 0.000 0.914 115 V HN 0.610 nan 8.190 nan 0.000 0.487 116 K N 4.745 125.105 120.400 -0.067 0.000 2.382 116 K HA 0.277 4.597 4.320 0.001 0.000 0.275 116 K C -0.043 176.557 176.600 0.000 0.000 1.009 116 K CA -0.173 56.092 56.287 -0.036 0.000 0.970 116 K CB 0.467 32.939 32.500 -0.047 0.000 0.934 116 K HN 0.521 nan 8.250 nan 0.000 0.479 117 K N 0.524 120.944 120.400 0.032 0.000 2.378 117 K HA 0.585 4.906 4.320 0.001 0.000 0.244 117 K C -0.289 176.348 176.600 0.063 0.000 1.039 117 K CA -0.987 55.329 56.287 0.048 0.000 0.863 117 K CB 2.149 34.692 32.500 0.071 0.000 1.326 117 K HN 0.775 nan 8.250 nan 0.000 0.460 118 G N 0.617 109.459 108.800 0.071 0.000 2.667 118 G HA2 0.733 4.693 3.960 0.001 0.000 0.298 118 G HA3 0.733 4.693 3.960 0.001 0.000 0.298 118 G C -1.365 173.611 174.900 0.126 0.000 1.377 118 G CA -0.749 44.408 45.100 0.095 0.000 0.964 118 G HN 0.544 nan 8.290 nan 0.000 0.493 119 L N -1.197 120.148 121.223 0.204 0.000 2.643 119 L HA 0.718 5.058 4.340 0.001 0.000 0.256 119 L C 0.101 177.139 176.870 0.280 0.000 0.931 119 L CA -1.242 53.714 54.840 0.194 0.000 0.895 119 L CB 1.768 43.911 42.059 0.139 0.000 1.430 119 L HN 0.656 nan 8.230 nan 0.000 0.419 120 R N 1.055 121.624 120.500 0.116 0.000 3.422 120 R HA -0.182 4.158 4.340 0.001 0.000 0.267 120 R C -0.095 176.377 176.300 0.286 0.000 1.074 120 R CA 1.121 57.265 56.100 0.074 0.000 0.718 120 R CB -1.171 29.075 30.300 -0.091 0.000 1.157 120 R HN 0.932 nan 8.270 nan 0.000 0.440 121 Q N 0.213 120.102 119.800 0.148 0.000 2.274 121 Q HA 0.189 4.529 4.340 0.001 0.000 0.280 121 Q C 1.323 177.333 176.000 0.018 0.000 1.047 121 Q CA 1.485 57.319 55.803 0.052 0.000 0.907 121 Q CB 0.422 29.161 28.738 0.002 0.000 1.171 121 Q HN 0.493 nan 8.270 nan 0.000 0.381 122 G N 2.994 111.756 108.800 -0.064 0.000 2.241 122 G HA2 -0.350 3.610 3.960 0.001 0.000 0.244 122 G HA3 -0.350 3.610 3.960 0.001 0.000 0.244 122 G C -0.364 174.347 174.900 -0.315 0.000 0.998 122 G CA 0.160 45.160 45.100 -0.167 0.000 0.621 122 G HN 0.708 nan 8.290 nan 0.000 0.519 123 Y N 1.019 121.200 120.300 -0.198 0.000 2.379 123 Y HA 0.550 5.100 4.550 0.001 0.000 0.337 123 Y C -0.038 175.737 175.900 -0.209 0.000 1.238 123 Y CA -0.590 57.417 58.100 -0.155 0.000 1.405 123 Y CB 0.274 38.762 38.460 0.047 0.000 1.310 123 Y HN 0.072 nan 8.280 nan 0.000 0.569 124 F N 5.051 124.741 119.950 -0.432 0.000 2.449 124 F HA 0.395 4.922 4.527 0.001 0.000 0.342 124 F C -0.157 175.309 175.800 -0.556 0.000 1.127 124 F CA -1.306 56.548 58.000 -0.243 0.000 0.975 124 F CB 0.915 39.824 39.000 -0.152 0.000 1.146 124 F HN 0.374 nan 8.300 nan 0.000 0.444 125 V N 2.053 122.007 119.914 0.066 0.000 2.655 125 V HA 0.246 4.366 4.120 0.001 0.000 0.300 125 V C 0.338 176.511 176.094 0.132 0.000 1.044 125 V CA -0.549 61.800 62.300 0.082 0.000 1.095 125 V CB 0.645 32.491 31.823 0.039 0.000 0.952 125 V HN 0.740 nan 8.190 nan 0.000 0.485 126 E N 3.891 124.195 120.200 0.173 0.000 2.383 126 E HA 0.442 4.793 4.350 0.001 0.000 0.264 126 E C 0.442 177.185 176.600 0.237 0.000 1.050 126 E CA 0.304 56.803 56.400 0.165 0.000 0.896 126 E CB 1.495 31.283 29.700 0.146 0.000 0.982 126 E HN 1.041 nan 8.360 nan 0.000 0.424 127 A N 2.120 125.028 122.820 0.146 0.000 2.250 127 A HA 0.136 4.457 4.320 0.001 0.000 0.283 127 A C 0.075 177.705 177.584 0.077 0.000 1.206 127 A CA -0.264 51.852 52.037 0.133 0.000 0.840 127 A CB 0.272 19.323 19.000 0.084 0.000 1.220 127 A HN 0.766 nan 8.150 nan 0.000 0.505 128 Q N -1.383 118.447 119.800 0.051 0.000 2.454 128 Q HA -0.123 4.217 4.340 0.001 0.000 0.341 128 Q C -2.305 173.724 176.000 0.048 0.000 1.437 128 Q CA 0.477 56.305 55.803 0.042 0.000 0.935 128 Q CB -1.706 27.059 28.738 0.044 0.000 1.164 128 Q HN 0.633 nan 8.270 nan 0.000 0.373 129 P HA 0.208 nan 4.420 nan 0.000 0.279 129 P C -0.432 176.702 177.300 -0.276 0.000 1.252 129 P CA -0.257 62.623 63.100 -0.367 0.000 0.811 129 P CB 0.961 31.882 31.700 -1.298 0.000 1.035 130 K N 2.355 122.538 120.400 -0.362 0.000 2.253 130 K HA 0.457 4.778 4.320 0.001 0.000 0.277 130 K C -0.171 176.212 176.600 -0.362 0.000 1.053 130 K CA -0.534 55.485 56.287 -0.446 0.000 0.892 130 K CB 0.691 32.770 32.500 -0.701 0.000 1.102 130 K HN 0.500 nan 8.250 nan 0.000 0.469 131 I N 3.809 124.193 120.570 -0.311 0.000 2.362 131 I HA 0.229 4.399 4.170 0.001 0.000 0.289 131 I C -0.038 175.909 176.117 -0.283 0.000 0.994 131 I CA -1.147 59.944 61.300 -0.349 0.000 1.158 131 I CB 1.701 39.516 38.000 -0.308 0.000 1.315 131 I HN 0.202 nan 8.210 nan 0.000 0.451 132 V N 5.314 125.037 119.914 -0.317 0.000 2.656 132 V HA 0.633 4.754 4.120 0.001 0.000 0.307 132 V C -1.119 174.807 176.094 -0.281 0.000 1.051 132 V CA -0.723 61.449 62.300 -0.213 0.000 0.893 132 V CB 2.026 33.775 31.823 -0.123 0.000 0.999 132 V HN 0.448 nan 8.190 nan 0.000 0.426 133 L N 4.303 125.403 121.223 -0.205 0.000 2.331 133 L HA 0.975 5.316 4.340 0.001 0.000 0.275 133 L C 1.266 177.905 176.870 -0.385 0.000 1.022 133 L CA 1.286 55.968 54.840 -0.264 0.000 0.812 133 L CB 1.212 43.231 42.059 -0.065 0.000 1.257 133 L HN 1.246 nan 8.230 nan 0.000 0.435 134 G N 0.951 109.306 108.800 -0.741 0.000 2.320 134 G HA2 -0.178 3.783 3.960 0.001 0.000 0.242 134 G HA3 -0.178 3.783 3.960 0.001 0.000 0.242 134 G C 0.292 174.957 174.900 -0.392 0.000 1.033 134 G CA -0.120 44.475 45.100 -0.841 0.000 0.620 134 G HN 0.477 nan 8.290 nan 0.000 0.517 135 Q N -0.093 119.469 119.800 -0.397 0.000 2.421 135 Q HA 0.528 4.869 4.340 0.001 0.000 0.280 135 Q C -1.207 174.667 176.000 -0.209 0.000 1.085 135 Q CA -0.783 54.764 55.803 -0.426 0.000 0.807 135 Q CB 1.995 30.039 28.738 -1.156 0.000 1.405 135 Q HN 0.307 nan 8.270 nan 0.000 0.419 136 E N 1.930 122.117 120.200 -0.022 0.000 2.167 136 E HA 0.155 4.505 4.350 0.001 0.000 0.284 136 E C -0.916 175.792 176.600 0.180 0.000 1.016 136 E CA -0.216 56.230 56.400 0.078 0.000 0.817 136 E CB 0.871 30.644 29.700 0.122 0.000 1.080 136 E HN 0.422 nan 8.360 nan 0.000 0.397 137 Q N 2.808 122.687 119.800 0.131 0.000 2.288 137 Q HA 0.112 4.452 4.340 0.001 0.000 0.254 137 Q C -0.238 175.766 176.000 0.007 0.000 0.932 137 Q CA -0.109 55.758 55.803 0.107 0.000 0.902 137 Q CB 0.959 29.720 28.738 0.039 0.000 1.203 137 Q HN 0.378 nan 8.270 nan 0.000 0.415 138 D N -0.020 120.358 120.400 -0.038 0.000 2.441 138 D HA 0.054 4.695 4.640 0.001 0.000 0.210 138 D C 0.080 176.346 176.300 -0.056 0.000 1.102 138 D CA 0.408 54.376 54.000 -0.053 0.000 0.840 138 D CB 0.729 41.496 40.800 -0.054 0.000 0.990 138 D HN 0.471 nan 8.370 nan 0.000 0.505 139 S N -1.029 114.622 115.700 -0.081 0.000 2.740 139 S HA 0.318 4.789 4.470 0.001 0.000 0.300 139 S C -0.658 173.938 174.600 -0.006 0.000 1.147 139 S CA -0.786 57.387 58.200 -0.046 0.000 0.871 139 S CB 1.206 64.354 63.200 -0.086 0.000 1.173 139 S HN -0.023 nan 8.310 nan 0.000 0.510 140 Y N 1.557 121.801 120.300 -0.094 0.000 2.517 140 Y HA 0.435 4.985 4.550 0.001 0.000 0.341 140 Y C 1.384 177.223 175.900 -0.101 0.000 1.247 140 Y CA 0.725 58.774 58.100 -0.084 0.000 1.774 140 Y CB -0.773 37.648 38.460 -0.065 0.000 1.641 140 Y HN 1.262 nan 8.280 nan 0.000 0.457 141 G N 1.943 110.554 108.800 -0.315 0.000 2.184 141 G HA2 -0.086 3.875 3.960 0.001 0.000 0.206 141 G HA3 -0.086 3.875 3.960 0.001 0.000 0.206 141 G C 0.330 175.026 174.900 -0.340 0.000 0.995 141 G CA -0.215 44.702 45.100 -0.306 0.000 0.651 141 G HN 1.253 nan 8.290 nan 0.000 0.511 142 G N -1.184 107.315 108.800 -0.501 0.000 2.726 142 G HA2 0.598 4.558 3.960 0.001 0.000 0.198 142 G HA3 0.598 4.558 3.960 0.001 0.000 0.198 142 G C -0.075 174.306 174.900 -0.866 0.000 1.195 142 G CA 0.454 44.899 45.100 -1.092 0.000 0.951 142 G HN 0.954 nan 8.290 nan 0.000 0.532 143 K N 0.084 120.075 120.400 -0.683 0.000 3.419 143 K HA -0.152 4.168 4.320 0.001 0.000 0.272 143 K C -0.574 175.886 176.600 -0.233 0.000 0.973 143 K CA 0.176 56.252 56.287 -0.350 0.000 0.749 143 K CB -1.234 31.152 32.500 -0.190 0.000 1.403 143 K HN 0.205 nan 8.250 nan 0.000 0.456 144 F N 0.578 120.482 119.950 -0.078 0.000 2.399 144 F HA 0.297 4.824 4.527 0.001 0.000 0.313 144 F C 1.071 176.850 175.800 -0.035 0.000 1.202 144 F CA -0.817 57.139 58.000 -0.073 0.000 1.192 144 F CB 0.446 39.389 39.000 -0.095 0.000 1.256 144 F HN 0.099 nan 8.300 nan 0.000 0.558 145 D N 0.069 120.592 120.400 0.206 0.000 2.736 145 D HA 0.193 4.833 4.640 0.001 0.000 0.243 145 D C 0.765 177.121 176.300 0.094 0.000 1.304 145 D CA -0.511 53.558 54.000 0.115 0.000 0.934 145 D CB 1.147 42.000 40.800 0.088 0.000 1.382 145 D HN 0.502 nan 8.370 nan 0.000 0.571 146 R N 1.866 122.411 120.500 0.076 0.000 2.117 146 R HA -0.153 4.187 4.340 0.001 0.000 0.243 146 R C 1.537 177.865 176.300 0.046 0.000 1.143 146 R CA 1.972 58.104 56.100 0.053 0.000 0.968 146 R CB -0.008 30.320 30.300 0.046 0.000 0.863 146 R HN 0.451 nan 8.270 nan 0.000 0.444 147 S N -0.622 115.111 115.700 0.056 0.000 2.603 147 S HA -0.072 4.398 4.470 0.001 0.000 0.229 147 S C 1.244 175.898 174.600 0.090 0.000 0.972 147 S CA 0.635 58.871 58.200 0.060 0.000 0.935 147 S CB 0.213 63.446 63.200 0.056 0.000 0.769 147 S HN 0.471 nan 8.310 nan 0.000 0.536 148 Q N 1.247 121.112 119.800 0.107 0.000 2.189 148 Q HA 0.209 4.549 4.340 0.001 0.000 0.223 148 Q C 0.075 176.154 176.000 0.131 0.000 0.828 148 Q CA -0.030 55.871 55.803 0.163 0.000 0.967 148 Q CB 0.969 29.837 28.738 0.217 0.000 1.139 148 Q HN 0.703 nan 8.270 nan 0.000 0.497 149 S N 0.288 116.022 115.700 0.057 0.000 2.568 149 S HA 0.154 4.625 4.470 0.001 0.000 0.282 149 S C -0.324 174.263 174.600 -0.021 0.000 1.338 149 S CA -0.592 57.602 58.200 -0.011 0.000 1.045 149 S CB 0.483 63.657 63.200 -0.043 0.000 0.873 149 S HN 0.223 nan 8.310 nan 0.000 0.516 150 F N 2.964 122.763 119.950 -0.252 0.000 2.420 150 F HA 0.560 5.087 4.527 0.000 0.000 0.352 150 F C -0.677 174.913 175.800 -0.349 0.000 1.108 150 F CA -0.745 57.025 58.000 -0.383 0.000 1.162 150 F CB 0.720 39.446 39.000 -0.458 0.000 1.118 150 F HN 0.447 nan 8.300 nan 0.000 0.510 151 V N 6.547 125.821 119.914 -1.066 0.000 2.444 151 V HA 0.900 5.020 4.120 0.001 0.000 0.294 151 V C 0.190 175.631 176.094 -1.088 0.000 1.022 151 V CA 0.128 61.990 62.300 -0.730 0.000 0.850 151 V CB 0.506 32.079 31.823 -0.417 0.000 0.992 151 V HN 1.219 nan 8.190 nan 0.000 0.426 152 G N 4.814 113.249 108.800 -0.609 0.000 2.247 152 G HA2 0.118 4.078 3.960 0.001 0.000 0.229 152 G HA3 0.118 4.078 3.960 0.001 0.000 0.229 152 G C -1.309 173.740 174.900 0.248 0.000 1.345 152 G CA -0.679 44.188 45.100 -0.389 0.000 1.100 152 G HN 0.588 nan 8.290 nan 0.000 0.473 153 E N -0.412 120.057 120.200 0.449 0.000 2.234 153 E HA 0.659 5.010 4.350 0.001 0.000 0.266 153 E C -1.022 176.029 176.600 0.750 0.000 0.877 153 E CA -0.603 56.177 56.400 0.635 0.000 0.758 153 E CB 2.672 32.731 29.700 0.597 0.000 1.170 153 E HN 0.455 nan 8.360 nan 0.000 0.415 154 I N 1.718 122.690 120.570 0.671 0.000 2.498 154 I HA 0.590 4.761 4.170 0.001 0.000 0.290 154 I C 0.158 176.436 176.117 0.268 0.000 1.032 154 I CA -0.559 61.010 61.300 0.448 0.000 1.073 154 I CB 2.117 40.272 38.000 0.258 0.000 1.251 154 I HN 0.602 nan 8.210 nan 0.000 0.426 155 G N 2.154 110.968 108.800 0.022 0.000 2.766 155 G HA2 0.422 4.383 3.960 0.001 0.000 0.288 155 G HA3 0.422 4.383 3.960 0.001 0.000 0.288 155 G C -1.010 173.321 174.900 -0.949 0.000 1.408 155 G CA -0.457 44.301 45.100 -0.569 0.000 0.852 155 G HN 0.573 nan 8.290 nan 0.000 0.487 156 D N -0.798 118.625 120.400 -1.628 0.000 2.686 156 D HA -0.144 4.496 4.640 0.001 0.000 0.235 156 D C 0.095 176.097 176.300 -0.497 0.000 1.160 156 D CA 0.546 54.035 54.000 -0.852 0.000 0.645 156 D CB -0.493 40.255 40.800 -0.086 0.000 1.039 156 D HN 0.268 nan 8.370 nan 0.000 0.423 157 L N 1.130 121.833 121.223 -0.867 0.000 2.260 157 L HA 0.375 4.715 4.340 0.001 0.000 0.289 157 L C -0.905 175.781 176.870 -0.306 0.000 1.057 157 L CA -0.426 54.281 54.840 -0.223 0.000 0.811 157 L CB -0.050 41.969 42.059 -0.066 0.000 1.184 157 L HN -0.003 nan 8.230 nan 0.000 0.429 158 Y N 5.292 125.605 120.300 0.021 0.000 2.477 158 Y HA 0.621 5.172 4.550 0.001 0.000 0.347 158 Y C 0.055 175.727 175.900 -0.381 0.000 0.981 158 Y CA -0.686 57.241 58.100 -0.288 0.000 1.033 158 Y CB 2.127 40.228 38.460 -0.600 0.000 1.245 158 Y HN 0.587 nan 8.280 nan 0.000 0.455 159 M N 3.710 123.120 119.600 -0.316 0.000 2.263 159 M HA 0.422 4.902 4.480 0.001 0.000 0.295 159 M C -2.055 174.163 176.300 -0.137 0.000 1.028 159 M CA -0.341 54.908 55.300 -0.086 0.000 0.921 159 M CB 1.729 34.360 32.600 0.052 0.000 1.601 159 M HN 0.696 nan 8.290 nan 0.000 0.440 160 W N 2.903 124.334 121.300 0.218 0.000 2.578 160 W HA 0.278 4.939 4.660 0.000 0.000 0.346 160 W C 0.316 176.964 176.519 0.215 0.000 1.075 160 W CA -0.438 57.018 57.345 0.185 0.000 1.233 160 W CB 1.260 30.799 29.460 0.130 0.000 1.358 160 W HN 0.654 nan 8.180 nan 0.000 0.574 161 D N 0.124 120.761 120.400 0.396 0.000 2.434 161 D HA 0.010 4.650 4.640 0.001 0.000 0.232 161 D C 0.145 176.605 176.300 0.268 0.000 1.166 161 D CA 0.111 54.304 54.000 0.321 0.000 0.830 161 D CB -0.064 40.881 40.800 0.242 0.000 0.960 161 D HN 0.170 nan 8.370 nan 0.000 0.497 162 S N -1.688 114.171 115.700 0.265 0.000 2.638 162 S HA 0.516 4.986 4.470 0.001 0.000 0.274 162 S C -0.709 173.923 174.600 0.054 0.000 1.157 162 S CA -0.914 57.363 58.200 0.130 0.000 0.826 162 S CB 1.685 64.935 63.200 0.084 0.000 1.139 162 S HN -0.089 nan 8.310 nan 0.000 0.474 163 V N 2.381 122.271 119.914 -0.040 0.000 2.389 163 V HA 0.308 4.428 4.120 0.001 0.000 0.264 163 V C -0.335 175.660 176.094 -0.165 0.000 1.049 163 V CA -0.508 61.724 62.300 -0.114 0.000 0.932 163 V CB 0.237 31.982 31.823 -0.130 0.000 1.011 163 V HN 0.725 nan 8.190 nan 0.000 0.475 164 L N 9.897 130.965 121.223 -0.257 0.000 2.410 164 L HA 0.357 4.698 4.340 0.001 0.000 0.273 164 L C -1.589 175.086 176.870 -0.325 0.000 1.152 164 L CA -1.165 53.446 54.840 -0.380 0.000 0.855 164 L CB 0.480 42.169 42.059 -0.615 0.000 1.129 164 L HN 0.457 nan 8.230 nan 0.000 0.463 165 P HA 0.156 nan 4.420 nan 0.000 0.272 165 P C -2.282 174.814 177.300 -0.339 0.000 1.230 165 P CA -1.388 61.574 63.100 -0.229 0.000 0.788 165 P CB 0.102 31.701 31.700 -0.169 0.000 0.949 166 P HA -0.213 nan 4.420 nan 0.000 0.217 166 P C 1.206 178.272 177.300 -0.390 0.000 1.151 166 P CA 1.743 64.558 63.100 -0.475 0.000 0.849 166 P CB -0.064 31.575 31.700 -0.102 0.000 0.787 167 E N -0.837 119.222 120.200 -0.235 0.000 2.077 167 E HA -0.177 4.174 4.350 0.001 0.000 0.193 167 E C 1.785 178.253 176.600 -0.219 0.000 0.989 167 E CA 1.190 57.482 56.400 -0.179 0.000 0.800 167 E CB -0.886 28.739 29.700 -0.125 0.000 0.746 167 E HN 0.279 nan 8.360 nan 0.000 0.452 168 N N 0.299 118.830 118.700 -0.283 0.000 2.270 168 N HA -0.059 4.681 4.740 0.001 0.000 0.181 168 N C 1.583 176.866 175.510 -0.377 0.000 1.016 168 N CA 0.668 53.525 53.050 -0.322 0.000 0.870 168 N CB -0.056 38.193 38.487 -0.397 0.000 0.979 168 N HN 0.126 nan 8.380 nan 0.000 0.431 169 I N 0.925 121.208 120.570 -0.478 0.000 2.163 169 I HA -0.210 3.960 4.170 0.001 0.000 0.243 169 I C 2.158 178.123 176.117 -0.252 0.000 1.085 169 I CA 0.854 61.859 61.300 -0.492 0.000 1.347 169 I CB -0.951 36.461 38.000 -0.981 0.000 1.044 169 I HN 0.103 nan 8.210 nan 0.000 0.408 170 L N 0.287 121.369 121.223 -0.235 0.000 2.079 170 L HA -0.215 4.125 4.340 0.001 0.000 0.210 170 L C 2.697 179.542 176.870 -0.041 0.000 1.081 170 L CA 1.296 56.104 54.840 -0.054 0.000 0.752 170 L CB -0.348 41.683 42.059 -0.046 0.000 0.896 170 L HN 0.152 nan 8.230 nan 0.000 0.433 171 S N -0.702 114.935 115.700 -0.106 0.000 2.368 171 S HA -0.204 4.267 4.470 0.001 0.000 0.225 171 S C 2.140 176.682 174.600 -0.098 0.000 1.030 171 S CA 1.177 59.315 58.200 -0.103 0.000 0.999 171 S CB -0.355 62.776 63.200 -0.115 0.000 0.844 171 S HN 0.551 nan 8.310 nan 0.000 0.459 172 A N 0.455 123.230 122.820 -0.075 0.000 1.902 172 A HA -0.133 4.187 4.320 0.001 0.000 0.217 172 A C 1.978 179.492 177.584 -0.117 0.000 1.181 172 A CA 1.654 53.695 52.037 0.006 0.000 0.623 172 A CB -0.915 18.190 19.000 0.175 0.000 0.818 172 A HN 0.597 nan 8.150 nan 0.000 0.443 173 Y N 0.664 120.740 120.300 -0.373 0.000 2.200 173 Y HA -0.166 4.385 4.550 0.001 0.000 0.290 173 Y C 2.197 177.861 175.900 -0.394 0.000 1.137 173 Y CA 2.125 59.791 58.100 -0.724 0.000 1.163 173 Y CB -0.512 37.736 38.460 -0.353 0.000 0.988 173 Y HN 0.451 nan 8.280 nan 0.000 0.518 174 Q N -0.648 118.916 119.800 -0.393 0.000 2.472 174 Q HA 0.152 4.493 4.340 0.001 0.000 0.208 174 Q C 1.332 177.169 176.000 -0.273 0.000 0.958 174 Q CA 0.684 56.249 55.803 -0.396 0.000 0.932 174 Q CB 0.126 28.733 28.738 -0.218 0.000 1.007 174 Q HN 0.728 nan 8.270 nan 0.000 0.508 175 G N 0.846 109.515 108.800 -0.218 0.000 2.179 175 G HA2 -0.213 3.748 3.960 0.001 0.000 0.220 175 G HA3 -0.213 3.748 3.960 0.001 0.000 0.220 175 G C 0.367 175.220 174.900 -0.077 0.000 0.990 175 G CA 0.255 45.277 45.100 -0.130 0.000 0.646 175 G HN 0.328 nan 8.290 nan 0.000 0.517 176 T N 0.463 114.964 114.554 -0.087 0.000 3.427 176 T HA 0.609 4.959 4.350 0.001 0.000 0.306 176 T C -2.164 172.490 174.700 -0.077 0.000 1.733 176 T CA -1.281 60.780 62.100 -0.065 0.000 1.599 176 T CB 2.256 71.090 68.868 -0.056 0.000 0.964 176 T HN 0.289 nan 8.240 nan 0.000 0.701 177 P HA 0.297 nan 4.420 nan 0.000 0.272 177 P C -0.205 177.073 177.300 -0.036 0.000 1.223 177 P CA -0.678 62.347 63.100 -0.125 0.000 0.784 177 P CB 0.953 32.373 31.700 -0.467 0.000 0.923 178 L N 4.357 125.636 121.223 0.094 0.000 2.397 178 L HA 0.267 4.608 4.340 0.001 0.000 0.271 178 L C -1.857 175.226 176.870 0.356 0.000 1.148 178 L CA -1.333 53.613 54.840 0.177 0.000 0.825 178 L CB -0.724 41.401 42.059 0.110 0.000 1.117 178 L HN 0.300 nan 8.230 nan 0.000 0.456 179 P HA 0.073 nan 4.420 nan 0.000 0.263 179 P C -1.187 176.257 177.300 0.241 0.000 1.175 179 P CA 0.105 63.327 63.100 0.203 0.000 0.761 179 P CB 0.526 32.317 31.700 0.152 0.000 0.794 180 A N 3.119 125.940 122.820 0.001 0.000 2.350 180 A HA 0.443 4.763 4.320 0.001 0.000 0.324 180 A C 0.708 178.234 177.584 -0.097 0.000 1.118 180 A CA -0.525 51.280 52.037 -0.386 0.000 0.783 180 A CB 0.665 19.048 19.000 -1.028 0.000 1.236 180 A HN 0.590 nan 8.150 nan 0.000 0.457 181 N N 1.594 120.282 118.700 -0.021 0.000 2.236 181 N HA 0.099 4.839 4.740 0.001 0.000 0.196 181 N C 0.508 176.065 175.510 0.078 0.000 1.114 181 N CA 0.453 53.544 53.050 0.068 0.000 0.859 181 N CB -0.080 38.479 38.487 0.119 0.000 0.982 181 N HN 0.575 nan 8.380 nan 0.000 0.493 182 I N -0.915 119.688 120.570 0.055 0.000 3.132 182 I HA 0.181 4.351 4.170 0.001 0.000 0.255 182 I C -0.435 175.730 176.117 0.080 0.000 1.118 182 I CA 0.259 61.616 61.300 0.095 0.000 1.463 182 I CB 0.254 38.339 38.000 0.141 0.000 1.356 182 I HN -0.054 nan 8.210 nan 0.000 0.463 183 L N 1.269 122.515 121.223 0.038 0.000 2.409 183 L HA 0.478 4.818 4.340 0.001 0.000 0.272 183 L C -1.082 175.774 176.870 -0.023 0.000 0.980 183 L CA -0.257 54.612 54.840 0.048 0.000 0.826 183 L CB 1.386 43.515 42.059 0.117 0.000 1.268 183 L HN 0.032 nan 8.230 nan 0.000 0.407 184 D N 1.902 122.304 120.400 0.005 0.000 2.696 184 D HA 0.068 4.709 4.640 0.001 0.000 0.251 184 D C 0.326 176.584 176.300 -0.069 0.000 1.188 184 D CA -0.393 53.603 54.000 -0.007 0.000 0.876 184 D CB 1.595 42.461 40.800 0.110 0.000 1.334 184 D HN 0.614 nan 8.370 nan 0.000 0.540 185 W N 3.236 124.145 121.300 -0.652 0.000 2.421 185 W HA -0.118 4.542 4.660 0.000 0.000 0.270 185 W C 0.947 177.360 176.519 -0.177 0.000 1.233 185 W CA 0.723 57.778 57.345 -0.484 0.000 1.226 185 W CB 0.550 29.565 29.460 -0.741 0.000 1.121 185 W HN 0.579 nan 8.180 nan 0.000 0.579 186 Q N -0.709 119.120 119.800 0.049 0.000 2.392 186 Q HA 0.143 4.483 4.340 0.001 0.000 0.203 186 Q C 0.424 176.436 176.000 0.020 0.000 0.917 186 Q CA 0.372 56.206 55.803 0.051 0.000 0.939 186 Q CB 0.631 29.471 28.738 0.171 0.000 1.063 186 Q HN 0.063 nan 8.270 nan 0.000 0.516 187 A N 1.035 123.870 122.820 0.026 0.000 3.422 187 A HA 0.365 4.686 4.320 0.001 0.000 0.271 187 A C -1.371 176.261 177.584 0.080 0.000 1.104 187 A CA -0.485 51.601 52.037 0.081 0.000 0.899 187 A CB 0.232 19.305 19.000 0.122 0.000 1.309 187 A HN 0.166 nan 8.150 nan 0.000 0.580 188 L N 1.115 122.335 121.223 -0.004 0.000 2.282 188 L HA 0.539 4.880 4.340 0.001 0.000 0.288 188 L C -0.259 176.590 176.870 -0.036 0.000 1.033 188 L CA -0.287 54.547 54.840 -0.011 0.000 0.807 188 L CB 1.261 43.272 42.059 -0.081 0.000 1.209 188 L HN 0.491 nan 8.230 nan 0.000 0.423 189 N N 4.208 122.760 118.700 -0.246 0.000 2.420 189 N HA 0.334 5.074 4.740 0.001 0.000 0.249 189 N C -1.522 173.933 175.510 -0.093 0.000 1.033 189 N CA -0.092 52.712 53.050 -0.411 0.000 0.944 189 N CB 0.245 38.280 38.487 -0.754 0.000 1.113 189 N HN 0.476 nan 8.380 nan 0.000 0.502 190 Y N -0.210 120.011 120.300 -0.131 0.000 2.588 190 Y HA 0.655 5.205 4.550 0.001 0.000 0.343 190 Y C -1.060 174.796 175.900 -0.073 0.000 1.065 190 Y CA -1.144 56.915 58.100 -0.068 0.000 1.038 190 Y CB 1.227 39.706 38.460 0.032 0.000 1.297 190 Y HN 0.240 nan 8.280 nan 0.000 0.467 191 E N 2.644 122.880 120.200 0.059 0.000 2.216 191 E HA 0.439 4.789 4.350 0.001 0.000 0.260 191 E C -1.362 175.235 176.600 -0.004 0.000 0.880 191 E CA -0.651 55.733 56.400 -0.026 0.000 0.765 191 E CB 2.531 32.196 29.700 -0.059 0.000 1.174 191 E HN 0.609 nan 8.360 nan 0.000 0.417 192 I N 3.507 124.088 120.570 0.019 0.000 2.416 192 I HA 0.174 4.344 4.170 0.001 0.000 0.288 192 I C -0.007 176.025 176.117 -0.142 0.000 1.051 192 I CA -0.211 61.047 61.300 -0.070 0.000 1.375 192 I CB 0.314 38.328 38.000 0.023 0.000 1.407 192 I HN 0.213 nan 8.210 nan 0.000 0.516 193 R N 5.071 125.400 120.500 -0.285 0.000 2.439 193 R HA 0.598 4.939 4.340 0.001 0.000 0.310 193 R C 0.236 176.414 176.300 -0.203 0.000 0.955 193 R CA -0.212 55.697 56.100 -0.319 0.000 0.853 193 R CB 1.346 31.244 30.300 -0.670 0.000 1.171 193 R HN 0.909 nan 8.270 nan 0.000 0.449 194 G N 2.393 111.162 108.800 -0.052 0.000 2.525 194 G HA2 -0.357 3.604 3.960 0.001 0.000 0.248 194 G HA3 -0.357 3.604 3.960 0.001 0.000 0.248 194 G C -1.103 173.866 174.900 0.114 0.000 1.238 194 G CA -0.178 44.949 45.100 0.046 0.000 0.926 194 G HN 0.513 nan 8.290 nan 0.000 0.574 195 Y N 1.603 121.897 120.300 -0.009 0.000 2.691 195 Y HA 0.564 5.114 4.550 0.001 0.000 0.338 195 Y C 0.247 176.128 175.900 -0.032 0.000 1.148 195 Y CA -0.966 57.127 58.100 -0.011 0.000 1.430 195 Y CB 0.031 38.496 38.460 0.009 0.000 1.303 195 Y HN 0.591 nan 8.280 nan 0.000 0.499 196 V N 7.101 126.945 119.914 -0.116 0.000 2.623 196 V HA 0.431 4.551 4.120 0.001 0.000 0.304 196 V C -0.610 175.361 176.094 -0.206 0.000 1.054 196 V CA -0.962 61.139 62.300 -0.330 0.000 0.882 196 V CB 2.041 33.604 31.823 -0.432 0.000 1.002 196 V HN 0.313 nan 8.190 nan 0.000 0.424 197 I N 4.923 125.350 120.570 -0.237 0.000 2.474 197 I HA 0.509 4.679 4.170 0.001 0.000 0.294 197 I C -0.119 175.977 176.117 -0.035 0.000 1.005 197 I CA -0.735 60.509 61.300 -0.092 0.000 1.113 197 I CB 2.072 40.014 38.000 -0.097 0.000 1.289 197 I HN 0.488 nan 8.210 nan 0.000 0.436 198 I N 6.295 126.865 120.570 0.000 0.000 2.352 198 I HA 0.225 4.395 4.170 0.001 0.000 0.290 198 I C 0.344 176.444 176.117 -0.028 0.000 1.036 198 I CA -0.195 61.078 61.300 -0.044 0.000 1.336 198 I CB 0.363 38.306 38.000 -0.094 0.000 1.407 198 I HN 0.325 nan 8.210 nan 0.000 0.497 199 K N 7.544 127.936 120.400 -0.014 0.000 2.395 199 K HA 0.572 4.893 4.320 0.001 0.000 0.247 199 K C -2.603 174.000 176.600 0.006 0.000 0.973 199 K CA -2.063 54.230 56.287 0.011 0.000 0.828 199 K CB 1.880 34.407 32.500 0.045 0.000 1.272 199 K HN 0.125 nan 8.250 nan 0.000 0.439 200 P HA 0.005 nan 4.420 nan 0.000 0.267 200 P C -0.209 177.075 177.300 -0.026 0.000 1.200 200 P CA -0.498 62.593 63.100 -0.013 0.000 0.772 200 P CB 0.416 32.110 31.700 -0.009 0.000 0.855 201 L N 4.735 125.897 121.223 -0.102 0.000 2.369 201 L HA 0.099 4.439 4.340 0.001 0.000 0.279 201 L C 0.886 177.601 176.870 -0.259 0.000 1.108 201 L CA 0.292 54.959 54.840 -0.288 0.000 0.852 201 L CB 0.302 42.117 42.059 -0.406 0.000 1.169 201 L HN 0.268 nan 8.230 nan 0.000 0.452 202 V N 3.011 122.797 119.914 -0.214 0.000 3.605 202 V HA 0.150 4.270 4.120 0.001 0.000 0.284 202 V C 0.813 176.924 176.094 0.029 0.000 1.386 202 V CA 0.175 62.453 62.300 -0.036 0.000 1.053 202 V CB -0.247 31.633 31.823 0.095 0.000 0.857 202 V HN 0.927 nan 8.190 nan 0.000 0.436 203 W N -0.301 121.018 121.300 0.032 0.000 3.239 203 W HA 0.662 5.322 4.660 0.001 0.000 0.348 203 W C -0.131 176.344 176.519 -0.073 0.000 1.183 203 W CA -0.430 56.889 57.345 -0.042 0.000 1.819 203 W CB -0.532 28.849 29.460 -0.132 0.000 1.091 203 W HN 0.070 nan 8.180 nan 0.000 0.629 204 V N 0.000 119.825 119.914 -0.148 0.000 2.409 204 V HA 0.000 4.120 4.120 0.001 0.000 0.244 204 V CA 0.000 62.233 62.300 -0.111 0.000 1.235 204 V CB 0.000 31.685 31.823 -0.230 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556