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_B 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 56.006 56.048 -0.070 0.000 1.023 1 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 2 T N 1.591 116.180 114.554 0.059 0.000 2.829 2 T HA 0.218 4.576 4.350 0.014 0.000 0.280 2 T C -0.355 174.315 174.700 -0.050 0.000 0.999 2 T CA -0.785 61.330 62.100 0.024 0.000 0.983 2 T CB 1.751 70.681 68.868 0.104 0.000 0.968 2 T HN 0.477 nan 8.240 nan 0.000 0.446 3 D N 2.490 122.852 120.400 -0.063 0.000 2.336 3 D HA 0.152 4.801 4.640 0.014 0.000 0.249 3 D C 0.026 176.208 176.300 -0.197 0.000 1.213 3 D CA -0.549 53.389 54.000 -0.103 0.000 0.870 3 D CB 0.767 41.544 40.800 -0.037 0.000 1.076 3 D HN 0.157 nan 8.370 nan 0.000 0.483 4 L N 2.751 123.730 121.223 -0.406 0.000 2.700 4 L HA 0.162 4.511 4.340 0.014 0.000 0.234 4 L C 0.467 177.207 176.870 -0.216 0.000 1.156 4 L CA 0.006 54.493 54.840 -0.589 0.000 0.946 4 L CB -0.733 40.423 42.059 -1.506 0.000 1.216 4 L HN 0.229 nan 8.230 nan 0.000 0.493 5 S N 0.651 116.341 115.700 -0.017 0.000 2.626 5 S HA 0.275 4.753 4.470 0.014 0.000 0.303 5 S C 1.438 176.093 174.600 0.093 0.000 1.256 5 S CA 0.727 59.014 58.200 0.144 0.000 1.069 5 S CB -0.071 63.186 63.200 0.096 0.000 0.807 5 S HN 0.680 nan 8.310 nan 0.000 0.500 6 G N 2.501 111.370 108.800 0.115 0.000 2.153 6 G HA2 -0.259 3.710 3.960 0.014 0.000 0.252 6 G HA3 -0.259 3.710 3.960 0.014 0.000 0.252 6 G C -0.155 174.751 174.900 0.012 0.000 0.994 6 G CA 0.488 45.603 45.100 0.025 0.000 0.698 6 G HN 0.625 nan 8.290 nan 0.000 0.521 7 K N -0.957 119.497 120.400 0.091 0.000 2.443 7 K HA 0.773 5.102 4.320 0.014 0.000 0.251 7 K C -0.096 176.601 176.600 0.162 0.000 0.972 7 K CA -0.525 55.790 56.287 0.046 0.000 0.833 7 K CB 3.104 35.568 32.500 -0.059 0.000 1.317 7 K HN 0.629 nan 8.250 nan 0.000 0.441 8 V N -1.644 118.319 119.914 0.082 0.000 2.962 8 V HA 0.601 4.730 4.120 0.014 0.000 0.313 8 V C -1.000 175.120 176.094 0.043 0.000 1.099 8 V CA -1.066 61.334 62.300 0.167 0.000 0.971 8 V CB 1.171 33.151 31.823 0.262 0.000 1.028 8 V HN 0.485 nan 8.190 nan 0.000 0.430 9 F N 1.804 121.885 119.950 0.218 0.000 2.438 9 F HA 0.609 5.144 4.527 0.014 0.000 0.356 9 F C 0.430 176.183 175.800 -0.078 0.000 1.099 9 F CA -0.625 57.325 58.000 -0.082 0.000 1.185 9 F CB 1.416 40.306 39.000 -0.182 0.000 1.115 9 F HN 0.330 nan 8.300 nan 0.000 0.526 10 V N 5.345 125.243 119.914 -0.028 0.000 2.347 10 V HA 0.259 4.388 4.120 0.014 0.000 0.280 10 V C -0.500 175.409 176.094 -0.310 0.000 1.021 10 V CA -0.775 61.503 62.300 -0.037 0.000 0.847 10 V CB 0.654 32.459 31.823 -0.030 0.000 0.990 10 V HN 0.404 nan 8.190 nan 0.000 0.444 11 F N 6.470 126.419 119.950 -0.002 0.000 2.309 11 F HA 0.404 4.939 4.527 0.014 0.000 0.366 11 F C -1.664 174.016 175.800 -0.200 0.000 1.104 11 F CA -2.403 55.534 58.000 -0.104 0.000 1.179 11 F CB 0.979 39.980 39.000 0.002 0.000 1.437 11 F HN 0.389 nan 8.300 nan 0.000 0.528 12 P HA -0.008 nan 4.420 nan 0.000 0.241 12 P C -0.492 176.776 177.300 -0.055 0.000 1.191 12 P CA 0.544 63.530 63.100 -0.189 0.000 0.771 12 P CB 0.254 31.714 31.700 -0.400 0.000 0.929 13 R N -1.904 118.595 120.500 -0.002 0.000 2.710 13 R HA 0.459 4.808 4.340 0.014 0.000 0.270 13 R C -1.020 175.296 176.300 0.026 0.000 1.021 13 R CA -0.983 55.146 56.100 0.049 0.000 0.889 13 R CB 0.936 31.336 30.300 0.165 0.000 1.243 13 R HN -0.251 nan 8.270 nan 0.000 0.464 14 E N 1.497 121.700 120.200 0.006 0.000 2.360 14 E HA 0.295 4.653 4.350 0.014 0.000 0.269 14 E C -0.972 175.652 176.600 0.040 0.000 1.022 14 E CA 0.033 56.434 56.400 0.001 0.000 0.887 14 E CB 0.784 30.477 29.700 -0.011 0.000 0.990 14 E HN 0.685 nan 8.360 nan 0.000 0.426 15 S N 1.845 117.571 115.700 0.043 0.000 2.661 15 S HA 0.174 4.652 4.470 0.014 0.000 0.268 15 S C -0.538 174.100 174.600 0.064 0.000 1.162 15 S CA -0.705 57.534 58.200 0.065 0.000 0.817 15 S CB 1.409 64.666 63.200 0.096 0.000 1.141 15 S HN 0.339 nan 8.310 nan 0.000 0.477 16 V N 1.207 121.176 119.914 0.091 0.000 3.578 16 V HA 0.263 4.392 4.120 0.014 0.000 0.290 16 V C 1.363 177.578 176.094 0.203 0.000 1.376 16 V CA 1.425 63.803 62.300 0.130 0.000 1.083 16 V CB -0.322 31.578 31.823 0.128 0.000 0.911 16 V HN 1.162 nan 8.190 nan 0.000 0.433 17 T N -4.392 110.264 114.554 0.170 0.000 3.010 17 T HA 0.196 4.554 4.350 0.014 0.000 0.252 17 T C 0.326 175.185 174.700 0.264 0.000 0.963 17 T CA -0.155 62.097 62.100 0.253 0.000 0.952 17 T CB -0.057 68.933 68.868 0.202 0.000 1.182 17 T HN 0.317 nan 8.240 nan 0.000 0.495 18 D N 4.050 124.550 120.400 0.168 0.000 2.434 18 D HA 0.264 4.912 4.640 0.014 0.000 0.252 18 D C 0.226 176.634 176.300 0.181 0.000 1.185 18 D CA 0.605 54.700 54.000 0.159 0.000 0.886 18 D CB 0.202 41.114 40.800 0.186 0.000 1.148 18 D HN 0.725 nan 8.370 nan 0.000 0.483 19 H N -1.554 117.527 119.070 0.018 0.000 2.967 19 H HA 0.508 5.072 4.556 0.014 0.000 0.318 19 H C -1.746 173.579 175.328 -0.006 0.000 1.375 19 H CA -0.975 55.065 56.048 -0.014 0.000 1.132 19 H CB 0.344 29.913 29.762 -0.322 0.000 1.848 19 H HN 0.045 nan 8.280 nan 0.000 0.524 20 V N 2.193 122.119 119.914 0.021 0.000 2.487 20 V HA 0.224 4.352 4.120 0.014 0.000 0.298 20 V C -0.281 175.798 176.094 -0.025 0.000 1.028 20 V CA -0.977 61.214 62.300 -0.183 0.000 0.860 20 V CB 1.450 32.959 31.823 -0.524 0.000 0.991 20 V HN 0.634 nan 8.190 nan 0.000 0.427 21 N N 3.924 122.622 118.700 -0.004 0.000 2.444 21 N HA 0.452 5.200 4.740 0.014 0.000 0.271 21 N C -0.878 174.642 175.510 0.017 0.000 1.069 21 N CA -0.463 52.603 53.050 0.026 0.000 0.965 21 N CB 1.619 40.125 38.487 0.031 0.000 1.092 21 N HN 0.352 nan 8.380 nan 0.000 0.476 22 L N 3.261 124.482 121.223 -0.003 0.000 2.282 22 L HA 0.509 4.858 4.340 0.014 0.000 0.288 22 L C 0.051 176.916 176.870 -0.008 0.000 1.033 22 L CA -0.439 54.424 54.840 0.039 0.000 0.807 22 L CB 0.777 42.876 42.059 0.068 0.000 1.209 22 L HN 0.411 nan 8.230 nan 0.000 0.423 23 I N 2.470 123.031 120.570 -0.014 0.000 2.354 23 I HA 0.471 4.650 4.170 0.014 0.000 0.292 23 I C 0.212 176.304 176.117 -0.041 0.000 0.989 23 I CA -0.200 61.070 61.300 -0.050 0.000 1.188 23 I CB 1.842 39.793 38.000 -0.082 0.000 1.342 23 I HN 0.514 nan 8.210 nan 0.000 0.457 24 T N 6.136 120.679 114.554 -0.017 0.000 2.933 24 T HA 0.482 4.840 4.350 0.014 0.000 0.305 24 T C -2.477 172.239 174.700 0.025 0.000 1.092 24 T CA -1.419 60.691 62.100 0.016 0.000 1.008 24 T CB 1.755 70.656 68.868 0.055 0.000 1.102 24 T HN 0.419 nan 8.240 nan 0.000 0.469 25 P HA 0.250 nan 4.420 nan 0.000 0.226 25 P C -0.440 176.894 177.300 0.058 0.000 1.758 25 P CA -0.437 62.693 63.100 0.050 0.000 0.896 25 P CB -0.390 31.348 31.700 0.062 0.000 1.784 26 L N 1.664 122.923 121.223 0.060 0.000 2.312 26 L HA 0.133 4.482 4.340 0.014 0.000 0.287 26 L C 1.094 178.006 176.870 0.069 0.000 1.091 26 L CA 0.367 55.255 54.840 0.080 0.000 0.846 26 L CB 0.070 42.198 42.059 0.114 0.000 1.219 26 L HN 0.070 nan 8.230 nan 0.000 0.439 27 E N 2.600 122.840 120.200 0.065 0.000 2.372 27 E HA 0.158 4.516 4.350 0.014 0.000 0.201 27 E C -0.116 176.520 176.600 0.060 0.000 0.938 27 E CA -0.063 56.371 56.400 0.056 0.000 0.944 27 E CB 0.282 30.010 29.700 0.047 0.000 0.937 27 E HN 0.360 nan 8.360 nan 0.000 0.495 28 K N 2.353 122.790 120.400 0.062 0.000 2.156 28 K HA 0.310 4.639 4.320 0.014 0.000 0.271 28 K C -2.541 174.094 176.600 0.058 0.000 0.995 28 K CA -2.187 54.131 56.287 0.052 0.000 0.890 28 K CB 1.143 33.664 32.500 0.035 0.000 1.073 28 K HN -0.121 nan 8.250 nan 0.000 0.454 29 P HA -0.003 nan 4.420 nan 0.000 0.264 29 P C -0.499 176.783 177.300 -0.030 0.000 1.183 29 P CA 0.158 63.293 63.100 0.058 0.000 0.763 29 P CB 0.413 32.188 31.700 0.125 0.000 0.807 30 L N 3.741 124.992 121.223 0.047 0.000 2.278 30 L HA 0.130 4.479 4.340 0.014 0.000 0.287 30 L C 1.844 178.754 176.870 0.067 0.000 1.072 30 L CA 0.090 54.979 54.840 0.081 0.000 0.819 30 L CB 0.806 42.980 42.059 0.193 0.000 1.176 30 L HN 0.539 nan 8.230 nan 0.000 0.435 31 Q N 2.347 122.073 119.800 -0.122 0.000 2.297 31 Q HA 0.126 4.475 4.340 0.014 0.000 0.203 31 Q C -0.222 175.775 176.000 -0.005 0.000 0.931 31 Q CA 0.381 56.087 55.803 -0.163 0.000 0.885 31 Q CB 0.639 29.101 28.738 -0.460 0.000 0.991 31 Q HN 0.541 nan 8.270 nan 0.000 0.498 32 N N 0.376 119.126 118.700 0.083 0.000 2.264 32 N HA 0.463 5.212 4.740 0.014 0.000 0.288 32 N C -1.570 174.110 175.510 0.283 0.000 1.094 32 N CA -0.453 52.641 53.050 0.073 0.000 0.817 32 N CB 2.159 40.628 38.487 -0.029 0.000 1.604 32 N HN 0.253 nan 8.380 nan 0.000 0.473 33 F N -1.583 118.463 119.950 0.160 0.000 2.693 33 F HA 0.695 5.231 4.527 0.014 0.000 0.309 33 F C -1.376 174.525 175.800 0.168 0.000 1.129 33 F CA -0.599 57.509 58.000 0.180 0.000 0.948 33 F CB 1.544 40.653 39.000 0.182 0.000 1.315 33 F HN 0.142 nan 8.300 nan 0.000 0.447 34 T N 3.456 118.274 114.554 0.440 0.000 2.881 34 T HA 0.634 4.993 4.350 0.014 0.000 0.290 34 T C -1.877 173.202 174.700 0.630 0.000 1.000 34 T CA -0.415 61.896 62.100 0.353 0.000 0.978 34 T CB 1.585 70.550 68.868 0.162 0.000 0.997 34 T HN 0.832 nan 8.240 nan 0.000 0.443 35 L N 3.424 124.925 121.223 0.464 0.000 2.349 35 L HA 0.784 5.132 4.340 0.014 0.000 0.278 35 L C -1.283 175.753 176.870 0.277 0.000 0.996 35 L CA -0.266 54.770 54.840 0.326 0.000 0.825 35 L CB 0.786 42.889 42.059 0.073 0.000 1.243 35 L HN 0.791 nan 8.230 nan 0.000 0.412 36 c N 5.153 123.968 118.600 0.359 0.000 2.507 36 c HA 0.920 5.498 4.570 0.014 0.000 0.319 36 c C -0.613 173.609 174.090 0.220 0.000 1.208 36 c CA -0.706 55.735 56.329 0.186 0.000 1.619 36 c CB 0.757 43.525 42.510 0.429 0.000 2.230 36 c HN 0.819 nan 8.230 nan 0.000 0.492 37 F N -0.327 119.563 119.950 -0.100 0.000 2.807 37 F HA 0.709 5.244 4.527 0.015 0.000 0.316 37 F C -1.025 174.724 175.800 -0.086 0.000 1.162 37 F CA -1.232 56.718 58.000 -0.082 0.000 0.910 37 F CB 0.894 39.851 39.000 -0.071 0.000 1.314 37 F HN 0.362 nan 8.300 nan 0.000 0.454 38 R N 1.092 121.762 120.500 0.283 0.000 2.589 38 R HA 0.916 5.265 4.340 0.014 0.000 0.293 38 R C -1.247 175.421 176.300 0.613 0.000 0.963 38 R CA -1.041 55.309 56.100 0.416 0.000 0.905 38 R CB 1.986 32.558 30.300 0.454 0.000 1.144 38 R HN 1.028 nan 8.270 nan 0.000 0.459 39 A N 2.069 125.220 122.820 0.552 0.000 2.515 39 A HA 0.549 4.877 4.320 0.014 0.000 0.298 39 A C -2.090 175.606 177.584 0.188 0.000 1.059 39 A CA -0.481 51.840 52.037 0.474 0.000 0.698 39 A CB 1.680 20.987 19.000 0.512 0.000 1.289 39 A HN 0.622 nan 8.150 nan 0.000 0.404 40 Y N 1.145 121.367 120.300 -0.131 0.000 2.317 40 Y HA 0.670 5.227 4.550 0.012 0.000 0.325 40 Y C -0.537 175.223 175.900 -0.232 0.000 1.066 40 Y CA -0.927 56.883 58.100 -0.483 0.000 1.203 40 Y CB 1.593 39.181 38.460 -1.453 0.000 1.127 40 Y HN 0.937 nan 8.280 nan 0.000 0.451 41 S N 3.281 118.890 115.700 -0.151 0.000 2.546 41 S HA 0.491 4.970 4.470 0.014 0.000 0.274 41 S C -0.873 173.565 174.600 -0.269 0.000 1.121 41 S CA -0.535 57.440 58.200 -0.376 0.000 0.887 41 S CB 1.046 63.946 63.200 -0.501 0.000 1.094 41 S HN 0.667 nan 8.310 nan 0.000 0.474 42 D N 2.708 122.919 120.400 -0.316 0.000 2.501 42 D HA 0.234 4.883 4.640 0.014 0.000 0.226 42 D C 0.098 176.464 176.300 0.111 0.000 1.198 42 D CA -0.265 53.617 54.000 -0.197 0.000 0.830 42 D CB -0.350 40.238 40.800 -0.354 0.000 1.014 42 D HN 0.380 nan 8.370 nan 0.000 0.496 43 L N 0.492 121.745 121.223 0.050 0.000 2.416 43 L HA 0.160 4.509 4.340 0.014 0.000 0.272 43 L C 1.310 178.338 176.870 0.263 0.000 1.161 43 L CA -0.098 54.804 54.840 0.104 0.000 0.845 43 L CB 1.248 43.270 42.059 -0.060 0.000 1.119 43 L HN -0.009 nan 8.230 nan 0.000 0.464 44 S N 0.972 116.731 115.700 0.099 0.000 2.475 44 S HA 0.069 4.547 4.470 0.014 0.000 0.224 44 S C 0.733 175.274 174.600 -0.098 0.000 1.042 44 S CA -0.151 57.960 58.200 -0.148 0.000 0.935 44 S CB 0.186 63.276 63.200 -0.183 0.000 0.801 44 S HN 0.666 nan 8.310 nan 0.000 0.509 45 R N 1.349 121.844 120.500 -0.007 0.000 2.822 45 R HA 0.611 4.960 4.340 0.014 0.000 0.277 45 R C 0.152 176.444 176.300 -0.014 0.000 1.102 45 R CA -0.125 55.968 56.100 -0.011 0.000 1.207 45 R CB 0.118 30.430 30.300 0.020 0.000 1.139 45 R HN 0.073 nan 8.270 nan 0.000 0.557 46 A N 0.887 123.655 122.820 -0.087 0.000 2.407 46 A HA 0.401 4.729 4.320 0.014 0.000 0.248 46 A C -0.902 176.563 177.584 -0.198 0.000 1.082 46 A CA -0.312 51.552 52.037 -0.287 0.000 0.785 46 A CB -0.162 18.714 19.000 -0.207 0.000 1.020 46 A HN 0.749 nan 8.150 nan 0.000 0.489 47 Y N -0.816 119.220 120.300 -0.439 0.000 2.592 47 Y HA 0.643 5.200 4.550 0.012 0.000 0.334 47 Y C -0.205 175.503 175.900 -0.320 0.000 1.136 47 Y CA -0.871 57.078 58.100 -0.251 0.000 1.042 47 Y CB 0.710 39.150 38.460 -0.034 0.000 1.325 47 Y HN 0.573 nan 8.280 nan 0.000 0.457 48 S N 1.899 117.701 115.700 0.170 0.000 2.523 48 S HA 0.336 4.814 4.470 0.014 0.000 0.275 48 S C 0.222 174.945 174.600 0.205 0.000 1.281 48 S CA -0.491 57.851 58.200 0.237 0.000 1.050 48 S CB 0.488 63.832 63.200 0.241 0.000 0.937 48 S HN 0.688 nan 8.310 nan 0.000 0.492 49 L N 4.161 125.498 121.223 0.189 0.000 2.221 49 L HA 0.521 4.869 4.340 0.014 0.000 0.202 49 L C 0.101 176.918 176.870 -0.088 0.000 1.074 49 L CA 1.127 55.976 54.840 0.014 0.000 0.795 49 L CB -0.585 41.630 42.059 0.260 0.000 0.960 49 L HN 0.792 nan 8.230 nan 0.000 0.458 50 F N -0.382 119.521 119.950 -0.078 0.000 2.787 50 F HA 0.401 4.936 4.527 0.014 0.000 0.340 50 F C -0.487 175.340 175.800 0.045 0.000 1.232 50 F CA -0.624 57.328 58.000 -0.079 0.000 1.051 50 F CB 1.372 40.330 39.000 -0.070 0.000 1.330 50 F HN -0.256 nan 8.300 nan 0.000 0.522 51 S N 6.085 121.605 115.700 -0.300 0.000 2.498 51 S HA 0.547 5.025 4.470 0.014 0.000 0.317 51 S C -1.976 172.506 174.600 -0.198 0.000 1.090 51 S CA -0.314 57.806 58.200 -0.133 0.000 1.089 51 S CB 0.718 63.876 63.200 -0.070 0.000 0.997 51 S HN 0.607 nan 8.310 nan 0.000 0.470 52 Y N 5.409 125.604 120.300 -0.174 0.000 2.327 52 Y HA 0.621 5.180 4.550 0.014 0.000 0.325 52 Y C -1.260 174.633 175.900 -0.011 0.000 0.999 52 Y CA -1.084 56.942 58.100 -0.124 0.000 1.195 52 Y CB 0.805 39.236 38.460 -0.048 0.000 1.132 52 Y HN 0.674 nan 8.280 nan 0.000 0.455 53 N N 2.577 121.345 118.700 0.113 0.000 2.272 53 N HA 0.596 5.345 4.740 0.014 0.000 0.305 53 N C -0.677 174.950 175.510 0.195 0.000 1.103 53 N CA -0.389 52.763 53.050 0.171 0.000 0.791 53 N CB 2.086 40.651 38.487 0.131 0.000 1.356 53 N HN 0.681 nan 8.380 nan 0.000 0.486 54 T N -1.927 112.741 114.554 0.190 0.000 2.927 54 T HA 0.365 4.724 4.350 0.014 0.000 0.286 54 T C -0.188 174.376 174.700 -0.226 0.000 1.040 54 T CA -0.901 61.232 62.100 0.056 0.000 1.010 54 T CB 0.759 69.657 68.868 0.049 0.000 1.177 54 T HN 0.164 nan 8.240 nan 0.000 0.546 55 Q N 0.624 120.015 119.800 -0.682 0.000 2.264 55 Q HA 0.241 4.590 4.340 0.014 0.000 0.296 55 Q C 1.429 177.282 176.000 -0.246 0.000 1.103 55 Q CA 1.557 56.963 55.803 -0.662 0.000 0.967 55 Q CB 0.093 28.488 28.738 -0.572 0.000 1.090 55 Q HN 1.303 nan 8.270 nan 0.000 0.379 56 G N 3.867 112.576 108.800 -0.151 0.000 2.168 56 G HA2 -0.276 3.693 3.960 0.014 0.000 0.257 56 G HA3 -0.276 3.693 3.960 0.014 0.000 0.257 56 G C -0.011 174.879 174.900 -0.016 0.000 0.997 56 G CA 0.079 45.144 45.100 -0.058 0.000 0.708 56 G HN 0.494 nan 8.290 nan 0.000 0.520 57 R N 0.396 120.895 120.500 -0.000 0.000 2.467 57 R HA 0.332 4.681 4.340 0.014 0.000 0.299 57 R C -1.056 175.282 176.300 0.064 0.000 1.120 57 R CA -0.815 55.312 56.100 0.045 0.000 0.940 57 R CB 1.266 31.613 30.300 0.078 0.000 1.161 57 R HN 0.291 nan 8.270 nan 0.000 0.506 58 D N 1.587 122.012 120.400 0.041 0.000 2.339 58 D HA 0.076 4.725 4.640 0.014 0.000 0.245 58 D C 0.125 176.438 176.300 0.022 0.000 1.115 58 D CA 0.267 54.281 54.000 0.024 0.000 0.917 58 D CB 0.698 41.493 40.800 -0.009 0.000 1.192 58 D HN 0.324 nan 8.370 nan 0.000 0.428 59 N N 1.670 120.364 118.700 -0.010 0.000 2.716 59 N HA -0.235 4.514 4.740 0.014 0.000 0.250 59 N C 0.533 176.084 175.510 0.069 0.000 1.033 59 N CA 0.903 53.931 53.050 -0.037 0.000 0.727 59 N CB -0.963 37.409 38.487 -0.192 0.000 0.950 59 N HN 0.564 nan 8.380 nan 0.000 0.541 60 E N 0.040 120.316 120.200 0.126 0.000 2.072 60 E HA -0.007 4.352 4.350 0.014 0.000 0.191 60 E C 0.383 177.019 176.600 0.059 0.000 0.985 60 E CA 0.987 57.481 56.400 0.157 0.000 0.801 60 E CB 0.157 30.029 29.700 0.287 0.000 0.750 60 E HN 0.421 nan 8.360 nan 0.000 0.452 61 L N 0.391 121.644 121.223 0.050 0.000 2.541 61 L HA 0.504 4.853 4.340 0.014 0.000 0.266 61 L C -2.154 174.804 176.870 0.145 0.000 0.966 61 L CA -1.010 53.789 54.840 -0.068 0.000 0.871 61 L CB 1.509 43.218 42.059 -0.583 0.000 1.232 61 L HN 0.042 nan 8.230 nan 0.000 0.408 62 L N 5.866 127.228 121.223 0.233 0.000 2.470 62 L HA 0.762 5.110 4.340 0.014 0.000 0.268 62 L C -1.468 175.673 176.870 0.450 0.000 0.964 62 L CA -0.347 54.672 54.840 0.298 0.000 0.839 62 L CB 2.335 44.443 42.059 0.081 0.000 1.276 62 L HN 0.344 nan 8.230 nan 0.000 0.403 63 V N 5.467 125.683 119.914 0.502 0.000 2.350 63 V HA 0.391 4.519 4.120 0.014 0.000 0.276 63 V C -1.040 175.375 176.094 0.535 0.000 1.028 63 V CA -0.397 62.248 62.300 0.575 0.000 0.860 63 V CB 0.836 33.030 31.823 0.619 0.000 0.990 63 V HN 0.695 nan 8.190 nan 0.000 0.453 64 Y N 4.377 124.891 120.300 0.358 0.000 2.391 64 Y HA 0.477 5.037 4.550 0.016 0.000 0.341 64 Y C 0.024 175.959 175.900 0.058 0.000 0.965 64 Y CA -0.954 57.266 58.100 0.201 0.000 1.067 64 Y CB 1.744 40.355 38.460 0.250 0.000 1.199 64 Y HN 0.426 nan 8.280 nan 0.000 0.450 65 K N 5.763 125.837 120.400 -0.544 0.000 2.299 65 K HA 0.140 4.468 4.320 0.014 0.000 0.268 65 K C 0.486 176.608 176.600 -0.797 0.000 1.075 65 K CA -0.082 55.780 56.287 -0.709 0.000 0.936 65 K CB 1.056 32.968 32.500 -0.981 0.000 1.228 65 K HN 0.936 nan 8.250 nan 0.000 0.454 66 E N 2.728 122.670 120.200 -0.431 0.000 2.072 66 E HA -0.136 4.222 4.350 0.014 0.000 0.191 66 E C 0.459 176.889 176.600 -0.283 0.000 0.985 66 E CA 1.286 57.543 56.400 -0.238 0.000 0.801 66 E CB 0.372 30.052 29.700 -0.033 0.000 0.750 66 E HN 0.615 nan 8.360 nan 0.000 0.452 67 R N -2.234 118.066 120.500 -0.334 0.000 2.752 67 R HA 0.314 4.663 4.340 0.014 0.000 0.277 67 R C -0.772 175.324 176.300 -0.338 0.000 1.024 67 R CA -0.770 55.151 56.100 -0.299 0.000 0.866 67 R CB 0.689 30.866 30.300 -0.206 0.000 1.278 67 R HN -0.228 nan 8.270 nan 0.000 0.473 68 V N 1.420 121.153 119.914 -0.303 0.000 2.644 68 V HA 0.205 4.333 4.120 0.014 0.000 0.305 68 V C 1.510 177.484 176.094 -0.199 0.000 1.053 68 V CA 2.086 64.236 62.300 -0.250 0.000 1.186 68 V CB 0.523 32.181 31.823 -0.274 0.000 0.895 68 V HN 1.075 nan 8.190 nan 0.000 0.490 69 G N 3.873 112.569 108.800 -0.174 0.000 2.148 69 G HA2 -0.228 3.740 3.960 0.014 0.000 0.254 69 G HA3 -0.228 3.740 3.960 0.014 0.000 0.254 69 G C -0.041 174.774 174.900 -0.142 0.000 0.981 69 G CA 0.355 45.401 45.100 -0.090 0.000 0.670 69 G HN 0.737 nan 8.290 nan 0.000 0.528 70 E N -0.779 119.217 120.200 -0.339 0.000 2.260 70 E HA 0.550 4.908 4.350 0.014 0.000 0.266 70 E C -1.329 174.943 176.600 -0.547 0.000 0.887 70 E CA -0.732 55.489 56.400 -0.298 0.000 0.777 70 E CB 1.364 30.939 29.700 -0.209 0.000 1.205 70 E HN 0.259 nan 8.360 nan 0.000 0.414 71 Y N 0.610 120.700 120.300 -0.350 0.000 2.364 71 Y HA 0.380 4.937 4.550 0.012 0.000 0.340 71 Y C 0.116 175.800 175.900 -0.359 0.000 0.975 71 Y CA -0.632 57.158 58.100 -0.516 0.000 1.089 71 Y CB 2.172 39.937 38.460 -1.158 0.000 1.192 71 Y HN 0.283 nan 8.280 nan 0.000 0.454 72 S N 3.516 119.286 115.700 0.117 0.000 2.472 72 S HA 0.587 5.066 4.470 0.014 0.000 0.303 72 S C -1.406 173.536 174.600 0.571 0.000 1.099 72 S CA -0.617 57.759 58.200 0.292 0.000 1.077 72 S CB 1.245 64.598 63.200 0.254 0.000 1.031 72 S HN 0.511 nan 8.310 nan 0.000 0.487 73 L N 3.831 125.360 121.223 0.511 0.000 2.313 73 L HA 0.600 4.949 4.340 0.014 0.000 0.283 73 L C -1.851 175.122 176.870 0.173 0.000 1.013 73 L CA -0.348 54.732 54.840 0.401 0.000 0.816 73 L CB 0.590 42.788 42.059 0.230 0.000 1.236 73 L HN 0.576 nan 8.230 nan 0.000 0.419 74 Y N 5.683 126.063 120.300 0.132 0.000 2.330 74 Y HA 0.590 5.148 4.550 0.014 0.000 0.336 74 Y C -0.124 175.748 175.900 -0.047 0.000 1.036 74 Y CA -0.724 57.402 58.100 0.043 0.000 1.125 74 Y CB 1.427 39.908 38.460 0.035 0.000 1.194 74 Y HN 0.308 nan 8.280 nan 0.000 0.469 75 I N 2.509 123.063 120.570 -0.026 0.000 2.418 75 I HA 0.288 4.467 4.170 0.014 0.000 0.287 75 I C 0.737 176.710 176.117 -0.240 0.000 1.008 75 I CA -0.809 60.349 61.300 -0.236 0.000 1.104 75 I CB 1.150 38.754 38.000 -0.660 0.000 1.264 75 I HN 0.862 nan 8.210 nan 0.000 0.438 76 G N 6.297 115.003 108.800 -0.156 0.000 2.366 76 G HA2 -0.340 3.629 3.960 0.014 0.000 0.299 76 G HA3 -0.340 3.629 3.960 0.014 0.000 0.299 76 G C 0.995 175.815 174.900 -0.133 0.000 1.020 76 G CA 1.033 45.989 45.100 -0.240 0.000 1.026 76 G HN 0.875 nan 8.290 nan 0.000 0.512 77 R N -2.569 117.972 120.500 0.069 0.000 3.746 77 R HA -0.197 4.152 4.340 0.014 0.000 0.465 77 R C 0.966 177.449 176.300 0.306 0.000 0.725 77 R CA 1.915 58.133 56.100 0.198 0.000 1.545 77 R CB -1.597 28.788 30.300 0.141 0.000 2.197 77 R HN 0.796 nan 8.270 nan 0.000 0.438 78 H N 0.678 119.733 119.070 -0.025 0.000 2.547 78 H HA 0.373 4.937 4.556 0.014 0.000 0.362 78 H C 0.157 175.390 175.328 -0.158 0.000 1.181 78 H CA -0.379 55.621 56.048 -0.079 0.000 1.376 78 H CB 1.112 30.808 29.762 -0.110 0.000 1.488 78 H HN -0.064 nan 8.280 nan 0.000 0.583 79 K N 2.047 122.351 120.400 -0.160 0.000 2.427 79 K HA 0.363 4.691 4.320 0.014 0.000 0.252 79 K C -1.315 175.171 176.600 -0.191 0.000 0.931 79 K CA -0.672 55.358 56.287 -0.428 0.000 0.793 79 K CB 1.975 33.985 32.500 -0.816 0.000 1.211 79 K HN 0.476 nan 8.250 nan 0.000 0.426 80 V N -0.624 119.221 119.914 -0.114 0.000 2.960 80 V HA 0.752 4.880 4.120 0.014 0.000 0.315 80 V C -0.762 175.360 176.094 0.047 0.000 1.087 80 V CA -0.486 61.814 62.300 -0.001 0.000 0.982 80 V CB 1.842 33.714 31.823 0.082 0.000 1.039 80 V HN 0.757 nan 8.190 nan 0.000 0.437 81 T N 2.045 116.632 114.554 0.054 0.000 2.916 81 T HA 0.682 5.041 4.350 0.014 0.000 0.298 81 T C -0.566 174.162 174.700 0.047 0.000 1.031 81 T CA -0.372 61.757 62.100 0.050 0.000 0.993 81 T CB 1.721 70.586 68.868 -0.005 0.000 1.045 81 T HN 0.917 nan 8.240 nan 0.000 0.454 82 S N 1.609 117.320 115.700 0.019 0.000 2.570 82 S HA 0.609 5.088 4.470 0.014 0.000 0.286 82 S C -0.911 173.667 174.600 -0.036 0.000 1.099 82 S CA -0.916 57.287 58.200 0.004 0.000 0.913 82 S CB 1.564 64.804 63.200 0.066 0.000 1.085 82 S HN 0.522 nan 8.310 nan 0.000 0.480 83 K N 1.092 121.478 120.400 -0.024 0.000 2.156 83 K HA 0.815 5.143 4.320 0.014 0.000 0.250 83 K C -1.308 175.286 176.600 -0.009 0.000 0.955 83 K CA -0.748 55.526 56.287 -0.021 0.000 0.855 83 K CB 2.089 34.571 32.500 -0.029 0.000 1.101 83 K HN 0.302 nan 8.250 nan 0.000 0.434 84 V N 3.046 122.970 119.914 0.015 0.000 3.087 84 V HA 0.404 4.533 4.120 0.014 0.000 0.306 84 V C -1.409 174.701 176.094 0.027 0.000 1.187 84 V CA -0.929 61.381 62.300 0.018 0.000 0.999 84 V CB 2.013 33.856 31.823 0.033 0.000 1.049 84 V HN 0.632 nan 8.190 nan 0.000 0.431 85 I N 5.488 126.068 120.570 0.018 0.000 2.452 85 I HA 0.409 4.587 4.170 0.014 0.000 0.287 85 I C 0.264 176.411 176.117 0.050 0.000 1.079 85 I CA 0.435 61.751 61.300 0.026 0.000 1.387 85 I CB 0.503 38.513 38.000 0.017 0.000 1.404 85 I HN 0.775 nan 8.210 nan 0.000 0.522 86 E N 5.717 125.958 120.200 0.068 0.000 2.408 86 E HA 0.536 4.895 4.350 0.014 0.000 0.275 86 E C -1.478 175.188 176.600 0.110 0.000 0.935 86 E CA -1.260 55.199 56.400 0.098 0.000 0.775 86 E CB 1.725 31.511 29.700 0.143 0.000 1.277 86 E HN 0.313 nan 8.360 nan 0.000 0.455 87 K N 0.712 121.184 120.400 0.120 0.000 2.118 87 K HA 0.447 4.776 4.320 0.014 0.000 0.264 87 K C -1.204 175.522 176.600 0.211 0.000 1.000 87 K CA -0.523 55.843 56.287 0.133 0.000 0.929 87 K CB 0.776 33.330 32.500 0.090 0.000 1.021 87 K HN 0.423 nan 8.250 nan 0.000 0.463 88 F N 3.053 123.030 119.950 0.046 0.000 2.561 88 F HA 0.419 4.949 4.527 0.005 0.000 0.313 88 F C -2.275 173.551 175.800 0.044 0.000 1.126 88 F CA -2.081 55.949 58.000 0.049 0.000 0.918 88 F CB 1.050 40.068 39.000 0.030 0.000 1.199 88 F HN 0.415 nan 8.300 nan 0.000 0.444 89 P HA 0.729 nan 4.420 nan 0.000 0.276 89 P C -1.824 175.407 177.300 -0.114 0.000 1.244 89 P CA -0.539 62.129 63.100 -0.720 0.000 0.801 89 P CB 1.631 32.852 31.700 -0.800 0.000 1.006 90 A N 1.787 124.645 122.820 0.064 0.000 2.566 90 A HA 0.618 4.947 4.320 0.014 0.000 0.297 90 A C -3.026 174.588 177.584 0.051 0.000 1.059 90 A CA -1.294 50.784 52.037 0.069 0.000 0.691 90 A CB 0.773 19.816 19.000 0.071 0.000 1.282 90 A HN 0.351 nan 8.150 nan 0.000 0.401 91 P HA 0.357 nan 4.420 nan 0.000 0.267 91 P C -0.636 176.700 177.300 0.060 0.000 1.200 91 P CA -0.029 62.884 63.100 -0.312 0.000 0.772 91 P CB 0.921 32.399 31.700 -0.370 0.000 0.855 92 V N 2.489 122.508 119.914 0.176 0.000 2.971 92 V HA 0.350 4.478 4.120 0.014 0.000 0.309 92 V C -1.321 174.940 176.094 0.277 0.000 1.130 92 V CA -0.676 61.760 62.300 0.225 0.000 0.964 92 V CB 2.033 33.990 31.823 0.224 0.000 1.029 92 V HN 0.613 nan 8.190 nan 0.000 0.427 93 H N 6.278 125.439 119.070 0.150 0.000 2.476 93 H HA 0.565 5.129 4.556 0.013 0.000 0.328 93 H C -1.263 174.013 175.328 -0.086 0.000 1.073 93 H CA -0.414 55.695 56.048 0.101 0.000 1.229 93 H CB 1.457 31.394 29.762 0.292 0.000 1.432 93 H HN 0.588 nan 8.280 nan 0.000 0.477 94 I N 5.299 125.430 120.570 -0.732 0.000 2.406 94 I HA 0.199 4.377 4.170 0.014 0.000 0.290 94 I C -0.379 175.334 176.117 -0.674 0.000 0.999 94 I CA -0.557 60.347 61.300 -0.659 0.000 1.124 94 I CB 1.497 39.019 38.000 -0.796 0.000 1.289 94 I HN 0.446 nan 8.210 nan 0.000 0.441 95 c N 5.634 124.095 118.600 -0.232 0.000 2.417 95 c HA 0.718 5.297 4.570 0.014 0.000 0.324 95 c C -0.170 173.935 174.090 0.025 0.000 1.240 95 c CA -0.656 55.631 56.329 -0.071 0.000 1.632 95 c CB 1.796 44.307 42.510 0.002 0.000 2.241 95 c HN 0.575 nan 8.230 nan 0.000 0.499 96 V N 4.263 124.153 119.914 -0.040 0.000 2.638 96 V HA 0.831 4.959 4.120 0.014 0.000 0.306 96 V C -0.273 175.735 176.094 -0.145 0.000 1.052 96 V CA 0.104 62.267 62.300 -0.228 0.000 0.885 96 V CB 2.239 33.704 31.823 -0.597 0.000 0.999 96 V HN 1.070 nan 8.190 nan 0.000 0.424 97 S N 5.412 120.986 115.700 -0.209 0.000 2.600 97 S HA 0.855 5.333 4.470 0.014 0.000 0.300 97 S C -1.347 173.029 174.600 -0.374 0.000 1.087 97 S CA -0.678 57.321 58.200 -0.336 0.000 0.965 97 S CB 1.991 65.086 63.200 -0.175 0.000 1.089 97 S HN 1.152 nan 8.310 nan 0.000 0.496 98 W N 1.194 121.995 121.300 -0.832 0.000 3.217 98 W HA 0.623 5.291 4.660 0.013 0.000 0.323 98 W C -1.691 174.632 176.519 -0.327 0.000 1.216 98 W CA -0.429 56.600 57.345 -0.526 0.000 1.194 98 W CB 1.451 30.615 29.460 -0.493 0.000 1.397 98 W HN 0.934 nan 8.180 nan 0.000 0.537 99 E N 3.584 123.124 120.200 -1.100 0.000 2.265 99 E HA 0.241 4.599 4.350 0.014 0.000 0.262 99 E C 0.000 175.810 176.600 -1.317 0.000 0.889 99 E CA -0.114 55.735 56.400 -0.918 0.000 0.789 99 E CB 2.336 31.753 29.700 -0.472 0.000 1.221 99 E HN 0.415 nan 8.360 nan 0.000 0.414 100 S N 2.763 117.757 115.700 -1.176 0.000 2.356 100 S HA -0.187 4.292 4.470 0.014 0.000 0.223 100 S C 1.835 176.273 174.600 -0.269 0.000 1.032 100 S CA 2.298 60.064 58.200 -0.724 0.000 1.005 100 S CB -0.211 62.918 63.200 -0.119 0.000 0.867 100 S HN 0.643 nan 8.310 nan 0.000 0.449 101 S N 0.919 116.498 115.700 -0.200 0.000 2.399 101 S HA -0.082 4.396 4.470 0.014 0.000 0.231 101 S C 1.897 176.444 174.600 -0.088 0.000 1.022 101 S CA 1.575 59.724 58.200 -0.085 0.000 0.983 101 S CB -0.646 62.513 63.200 -0.068 0.000 0.803 101 S HN 0.749 nan 8.310 nan 0.000 0.480 102 S N -0.734 114.874 115.700 -0.153 0.000 2.526 102 S HA 0.526 5.005 4.470 0.014 0.000 0.220 102 S C 1.609 176.153 174.600 -0.094 0.000 1.017 102 S CA 0.497 58.634 58.200 -0.105 0.000 0.930 102 S CB -0.138 62.999 63.200 -0.106 0.000 0.856 102 S HN 1.457 nan 8.310 nan 0.000 0.497 103 G N 1.768 110.456 108.800 -0.186 0.000 2.168 103 G HA2 -0.215 3.753 3.960 0.014 0.000 0.263 103 G HA3 -0.215 3.753 3.960 0.014 0.000 0.263 103 G C 0.046 174.929 174.900 -0.029 0.000 0.977 103 G CA 0.276 45.345 45.100 -0.053 0.000 0.659 103 G HN 0.520 nan 8.290 nan 0.000 0.533 104 I N 1.534 122.007 120.570 -0.162 0.000 2.533 104 I HA 0.465 4.643 4.170 0.014 0.000 0.284 104 I C 0.947 177.052 176.117 -0.021 0.000 1.109 104 I CA 0.044 61.307 61.300 -0.061 0.000 1.412 104 I CB 0.623 38.574 38.000 -0.081 0.000 1.396 104 I HN 0.375 nan 8.210 nan 0.000 0.543 105 A N 7.136 130.022 122.820 0.110 0.000 2.288 105 A HA 0.568 4.896 4.320 0.014 0.000 0.320 105 A C -0.096 177.488 177.584 0.001 0.000 1.217 105 A CA -0.596 51.502 52.037 0.101 0.000 0.840 105 A CB 0.623 19.720 19.000 0.162 0.000 1.179 105 A HN 0.743 nan 8.150 nan 0.000 0.504 106 E N 1.646 121.811 120.200 -0.058 0.000 2.155 106 E HA 0.412 4.771 4.350 0.014 0.000 0.264 106 E C -1.635 174.919 176.600 -0.078 0.000 0.886 106 E CA -0.180 56.196 56.400 -0.039 0.000 0.752 106 E CB 1.500 31.262 29.700 0.104 0.000 1.133 106 E HN 0.575 nan 8.360 nan 0.000 0.414 107 F N 1.984 121.892 119.950 -0.071 0.000 2.394 107 F HA 0.362 4.900 4.527 0.017 0.000 0.340 107 F C -0.447 175.222 175.800 -0.219 0.000 1.105 107 F CA -0.225 57.731 58.000 -0.072 0.000 1.124 107 F CB 0.756 39.690 39.000 -0.110 0.000 1.145 107 F HN 0.386 nan 8.300 nan 0.000 0.505 108 W N 5.656 126.975 121.300 0.032 0.000 2.538 108 W HA 0.573 5.241 4.660 0.015 0.000 0.322 108 W C -1.271 175.168 176.519 -0.134 0.000 1.028 108 W CA -0.616 56.693 57.345 -0.060 0.000 1.228 108 W CB 1.118 30.533 29.460 -0.074 0.000 1.356 108 W HN 0.020 nan 8.180 nan 0.000 0.452 109 I N 4.895 125.456 120.570 -0.015 0.000 2.382 109 I HA 0.149 4.328 4.170 0.014 0.000 0.286 109 I C 0.075 176.111 176.117 -0.135 0.000 1.002 109 I CA -1.153 60.069 61.300 -0.130 0.000 1.135 109 I CB 1.051 38.929 38.000 -0.203 0.000 1.288 109 I HN 0.541 nan 8.210 nan 0.000 0.448 110 N N 5.255 123.844 118.700 -0.185 0.000 2.714 110 N HA -0.216 4.532 4.740 0.014 0.000 0.252 110 N C 1.149 176.077 175.510 -0.970 0.000 1.014 110 N CA 1.236 53.946 53.050 -0.568 0.000 0.735 110 N CB -1.047 37.329 38.487 -0.185 0.000 0.924 110 N HN 1.124 nan 8.380 nan 0.000 0.540 111 G N -2.345 106.049 108.800 -0.677 0.000 2.184 111 G HA2 -0.323 3.645 3.960 0.014 0.000 0.264 111 G HA3 -0.323 3.645 3.960 0.014 0.000 0.264 111 G C 0.153 175.125 174.900 0.119 0.000 0.975 111 G CA 0.788 45.714 45.100 -0.291 0.000 0.642 111 G HN 0.547 nan 8.290 nan 0.000 0.536 112 T N 3.506 118.085 114.554 0.043 0.000 2.758 112 T HA 0.572 4.930 4.350 0.014 0.000 0.285 112 T C -2.392 172.195 174.700 -0.188 0.000 0.981 112 T CA -0.932 61.159 62.100 -0.015 0.000 0.965 112 T CB 2.652 71.478 68.868 -0.069 0.000 0.927 112 T HN 0.132 nan 8.240 nan 0.000 0.448 113 P HA 0.246 nan 4.420 nan 0.000 0.276 113 P C -0.313 176.669 177.300 -0.530 0.000 1.243 113 P CA -0.373 62.079 63.100 -1.080 0.000 0.768 113 P CB 0.723 31.584 31.700 -1.400 0.000 0.856 114 L N 2.844 123.812 121.223 -0.424 0.000 2.479 114 L HA 0.298 4.646 4.340 0.014 0.000 0.249 114 L C 0.766 177.522 176.870 -0.189 0.000 1.178 114 L CA -1.318 53.396 54.840 -0.210 0.000 0.811 114 L CB 0.374 42.379 42.059 -0.089 0.000 1.187 114 L HN 0.113 nan 8.230 nan 0.000 0.480 115 V N 1.284 121.136 119.914 -0.105 0.000 2.557 115 V HA -0.057 4.072 4.120 0.014 0.000 0.301 115 V C 0.571 176.637 176.094 -0.047 0.000 1.026 115 V CA -0.015 62.239 62.300 -0.076 0.000 1.137 115 V CB -0.081 31.716 31.823 -0.044 0.000 0.917 115 V HN 0.605 nan 8.190 nan 0.000 0.484 116 K N 4.825 125.190 120.400 -0.058 0.000 2.382 116 K HA 0.267 4.596 4.320 0.014 0.000 0.275 116 K C -0.041 176.565 176.600 0.011 0.000 1.009 116 K CA -0.186 56.085 56.287 -0.026 0.000 0.970 116 K CB 0.463 32.940 32.500 -0.038 0.000 0.934 116 K HN 0.511 nan 8.250 nan 0.000 0.479 117 K N 0.504 120.932 120.400 0.045 0.000 2.349 117 K HA 0.612 4.941 4.320 0.014 0.000 0.243 117 K C -0.281 176.368 176.600 0.082 0.000 1.058 117 K CA -0.998 55.325 56.287 0.061 0.000 0.871 117 K CB 2.100 34.650 32.500 0.083 0.000 1.337 117 K HN 0.778 nan 8.250 nan 0.000 0.469 118 G N 0.670 109.528 108.800 0.096 0.000 2.719 118 G HA2 0.682 4.651 3.960 0.014 0.000 0.298 118 G HA3 0.682 4.651 3.960 0.014 0.000 0.298 118 G C -1.357 173.642 174.900 0.165 0.000 1.411 118 G CA -0.725 44.453 45.100 0.131 0.000 0.991 118 G HN 0.515 nan 8.290 nan 0.000 0.509 119 L N -1.220 120.163 121.223 0.267 0.000 2.653 119 L HA 0.761 5.110 4.340 0.014 0.000 0.257 119 L C 0.278 177.374 176.870 0.377 0.000 0.969 119 L CA -1.361 53.635 54.840 0.260 0.000 0.869 119 L CB 1.915 44.084 42.059 0.184 0.000 1.439 119 L HN 0.626 nan 8.230 nan 0.000 0.414 120 R N 0.631 121.277 120.500 0.243 0.000 3.416 120 R HA -0.195 4.154 4.340 0.014 0.000 0.263 120 R C -0.040 176.529 176.300 0.449 0.000 1.053 120 R CA 1.137 57.367 56.100 0.216 0.000 0.705 120 R CB -1.279 29.029 30.300 0.014 0.000 1.124 120 R HN 0.943 nan 8.270 nan 0.000 0.444 121 Q N 0.331 120.305 119.800 0.289 0.000 2.263 121 Q HA 0.156 4.505 4.340 0.014 0.000 0.289 121 Q C 1.300 177.419 176.000 0.197 0.000 1.061 121 Q CA 1.504 57.424 55.803 0.196 0.000 0.927 121 Q CB 0.343 29.144 28.738 0.105 0.000 1.154 121 Q HN 0.476 nan 8.270 nan 0.000 0.378 122 G N 2.916 111.831 108.800 0.192 0.000 2.195 122 G HA2 -0.353 3.615 3.960 0.014 0.000 0.246 122 G HA3 -0.353 3.615 3.960 0.014 0.000 0.246 122 G C -0.404 174.623 174.900 0.212 0.000 0.984 122 G CA 0.209 45.406 45.100 0.162 0.000 0.633 122 G HN 0.722 nan 8.290 nan 0.000 0.525 123 Y N 1.085 121.544 120.300 0.265 0.000 2.326 123 Y HA 0.622 5.180 4.550 0.014 0.000 0.333 123 Y C -0.435 175.865 175.900 0.667 0.000 1.240 123 Y CA -1.077 57.200 58.100 0.296 0.000 1.365 123 Y CB 0.398 39.016 38.460 0.262 0.000 1.289 123 Y HN 0.000 nan 8.280 nan 0.000 0.548 124 F N 5.152 124.795 119.950 -0.512 0.000 2.449 124 F HA 0.302 4.838 4.527 0.014 0.000 0.342 124 F C -0.280 175.138 175.800 -0.638 0.000 1.127 124 F CA -1.639 56.183 58.000 -0.296 0.000 0.975 124 F CB 0.861 39.755 39.000 -0.176 0.000 1.146 124 F HN 0.356 nan 8.300 nan 0.000 0.444 125 V N 2.788 122.712 119.914 0.016 0.000 2.572 125 V HA 0.271 4.399 4.120 0.014 0.000 0.291 125 V C 0.510 176.658 176.094 0.090 0.000 1.039 125 V CA -0.433 61.891 62.300 0.040 0.000 1.055 125 V CB 0.524 32.359 31.823 0.020 0.000 0.969 125 V HN 0.630 nan 8.190 nan 0.000 0.482 126 E N 3.637 123.918 120.200 0.136 0.000 2.404 126 E HA 0.445 4.804 4.350 0.014 0.000 0.261 126 E C 0.470 177.203 176.600 0.222 0.000 1.074 126 E CA 0.607 57.095 56.400 0.146 0.000 0.917 126 E CB 1.601 31.375 29.700 0.123 0.000 0.965 126 E HN 1.061 nan 8.360 nan 0.000 0.433 127 A N 2.013 124.921 122.820 0.148 0.000 2.336 127 A HA 0.237 4.566 4.320 0.014 0.000 0.291 127 A C -0.112 177.515 177.584 0.072 0.000 1.266 127 A CA -0.271 51.847 52.037 0.136 0.000 0.891 127 A CB 0.354 19.415 19.000 0.101 0.000 1.366 127 A HN 0.727 nan 8.150 nan 0.000 0.507 128 Q N -1.355 118.473 119.800 0.047 0.000 2.453 128 Q HA -0.119 4.230 4.340 0.014 0.000 0.330 128 Q C -2.308 173.723 176.000 0.052 0.000 1.417 128 Q CA 0.484 56.314 55.803 0.045 0.000 0.902 128 Q CB -1.726 27.048 28.738 0.059 0.000 1.154 128 Q HN 0.629 nan 8.270 nan 0.000 0.395 129 P HA 0.290 nan 4.420 nan 0.000 0.279 129 P C -0.513 176.639 177.300 -0.248 0.000 1.252 129 P CA -0.423 62.464 63.100 -0.355 0.000 0.811 129 P CB 0.964 31.891 31.700 -1.288 0.000 1.035 130 K N 1.480 121.715 120.400 -0.274 0.000 2.263 130 K HA 0.509 4.838 4.320 0.014 0.000 0.272 130 K C -0.420 176.001 176.600 -0.299 0.000 1.033 130 K CA -0.276 55.809 56.287 -0.337 0.000 0.884 130 K CB 0.089 32.299 32.500 -0.484 0.000 1.107 130 K HN 0.385 nan 8.250 nan 0.000 0.460 131 I N 4.105 124.511 120.570 -0.272 0.000 2.362 131 I HA 0.387 4.566 4.170 0.014 0.000 0.289 131 I C -0.590 175.383 176.117 -0.241 0.000 0.994 131 I CA -1.290 59.821 61.300 -0.316 0.000 1.158 131 I CB 1.572 39.391 38.000 -0.302 0.000 1.315 131 I HN 0.243 nan 8.210 nan 0.000 0.451 132 V N 5.534 125.284 119.914 -0.274 0.000 2.709 132 V HA 0.615 4.743 4.120 0.014 0.000 0.308 132 V C -1.274 174.679 176.094 -0.235 0.000 1.062 132 V CA -0.713 61.483 62.300 -0.173 0.000 0.901 132 V CB 2.063 33.824 31.823 -0.103 0.000 1.003 132 V HN 0.464 nan 8.190 nan 0.000 0.425 133 L N 4.669 125.800 121.223 -0.154 0.000 2.334 133 L HA 0.961 5.310 4.340 0.014 0.000 0.275 133 L C 1.266 177.951 176.870 -0.307 0.000 1.036 133 L CA 1.354 56.071 54.840 -0.205 0.000 0.807 133 L CB 1.082 43.145 42.059 0.006 0.000 1.231 133 L HN 1.284 nan 8.230 nan 0.000 0.438 134 G N 1.253 109.682 108.800 -0.617 0.000 2.268 134 G HA2 -0.164 3.804 3.960 0.014 0.000 0.240 134 G HA3 -0.164 3.804 3.960 0.014 0.000 0.240 134 G C 0.264 174.956 174.900 -0.346 0.000 1.010 134 G CA -0.191 44.477 45.100 -0.720 0.000 0.618 134 G HN 0.477 nan 8.290 nan 0.000 0.516 135 Q N -0.191 119.389 119.800 -0.366 0.000 2.456 135 Q HA 0.551 4.899 4.340 0.014 0.000 0.283 135 Q C -1.229 174.650 176.000 -0.203 0.000 1.084 135 Q CA -0.778 54.788 55.803 -0.395 0.000 0.801 135 Q CB 1.885 29.970 28.738 -1.088 0.000 1.434 135 Q HN 0.301 nan 8.270 nan 0.000 0.419 136 E N 1.725 121.913 120.200 -0.020 0.000 2.174 136 E HA 0.208 4.566 4.350 0.014 0.000 0.282 136 E C -0.973 175.736 176.600 0.181 0.000 0.992 136 E CA -0.271 56.174 56.400 0.075 0.000 0.803 136 E CB 1.010 30.785 29.700 0.124 0.000 1.090 136 E HN 0.420 nan 8.360 nan 0.000 0.396 137 Q N 2.601 122.486 119.800 0.142 0.000 2.259 137 Q HA 0.197 4.545 4.340 0.014 0.000 0.249 137 Q C -0.307 175.710 176.000 0.029 0.000 0.914 137 Q CA -0.336 55.549 55.803 0.137 0.000 0.904 137 Q CB 1.110 29.895 28.738 0.079 0.000 1.213 137 Q HN 0.351 nan 8.270 nan 0.000 0.428 138 D N -0.020 120.372 120.400 -0.013 0.000 2.433 138 D HA 0.053 4.702 4.640 0.014 0.000 0.211 138 D C 0.118 176.396 176.300 -0.037 0.000 1.114 138 D CA 0.397 54.377 54.000 -0.033 0.000 0.837 138 D CB 0.723 41.501 40.800 -0.036 0.000 0.984 138 D HN 0.485 nan 8.370 nan 0.000 0.505 139 S N -0.918 114.749 115.700 -0.056 0.000 2.810 139 S HA 0.318 4.796 4.470 0.014 0.000 0.315 139 S C -0.569 174.050 174.600 0.031 0.000 1.138 139 S CA -0.766 57.419 58.200 -0.025 0.000 0.889 139 S CB 1.189 64.346 63.200 -0.072 0.000 1.236 139 S HN -0.020 nan 8.310 nan 0.000 0.548 140 Y N 1.365 121.616 120.300 -0.083 0.000 2.570 140 Y HA 0.478 5.037 4.550 0.014 0.000 0.336 140 Y C 1.239 177.084 175.900 -0.090 0.000 1.284 140 Y CA 0.189 58.245 58.100 -0.074 0.000 1.761 140 Y CB -0.716 37.710 38.460 -0.057 0.000 1.724 140 Y HN 1.197 nan 8.280 nan 0.000 0.455 141 G N 1.510 110.169 108.800 -0.234 0.000 2.211 141 G HA2 -0.090 3.879 3.960 0.014 0.000 0.201 141 G HA3 -0.090 3.879 3.960 0.014 0.000 0.201 141 G C 0.353 175.073 174.900 -0.300 0.000 0.997 141 G CA -0.218 44.720 45.100 -0.271 0.000 0.652 141 G HN 1.154 nan 8.290 nan 0.000 0.500 142 G N -1.096 107.445 108.800 -0.432 0.000 2.896 142 G HA2 0.626 4.595 3.960 0.014 0.000 0.247 142 G HA3 0.626 4.595 3.960 0.014 0.000 0.247 142 G C -0.140 174.286 174.900 -0.789 0.000 1.187 142 G CA 0.625 45.153 45.100 -0.954 0.000 0.837 142 G HN 1.084 nan 8.290 nan 0.000 0.559 143 K N -0.526 119.477 120.400 -0.662 0.000 3.393 143 K HA -0.116 4.212 4.320 0.014 0.000 0.272 143 K C -0.487 176.000 176.600 -0.188 0.000 1.004 143 K CA 0.116 56.207 56.287 -0.326 0.000 0.764 143 K CB -1.709 30.688 32.500 -0.172 0.000 1.373 143 K HN 0.285 nan 8.250 nan 0.000 0.458 144 F N 0.268 120.178 119.950 -0.066 0.000 2.399 144 F HA 0.400 4.936 4.527 0.015 0.000 0.313 144 F C 1.140 176.927 175.800 -0.023 0.000 1.202 144 F CA -0.949 57.016 58.000 -0.058 0.000 1.192 144 F CB 0.554 39.508 39.000 -0.075 0.000 1.256 144 F HN 0.139 nan 8.300 nan 0.000 0.558 145 D N 0.310 120.839 120.400 0.215 0.000 2.575 145 D HA 0.188 4.836 4.640 0.014 0.000 0.250 145 D C 0.849 177.211 176.300 0.103 0.000 1.279 145 D CA -0.494 53.581 54.000 0.124 0.000 0.925 145 D CB 1.134 41.994 40.800 0.100 0.000 1.261 145 D HN 0.527 nan 8.370 nan 0.000 0.567 146 R N 1.907 122.458 120.500 0.085 0.000 2.103 146 R HA -0.173 4.175 4.340 0.014 0.000 0.242 146 R C 1.553 177.887 176.300 0.056 0.000 1.142 146 R CA 2.156 58.294 56.100 0.063 0.000 0.960 146 R CB 0.002 30.335 30.300 0.054 0.000 0.858 146 R HN 0.445 nan 8.270 nan 0.000 0.439 147 S N -0.695 115.043 115.700 0.064 0.000 2.555 147 S HA -0.076 4.403 4.470 0.014 0.000 0.230 147 S C 1.299 175.956 174.600 0.095 0.000 0.978 147 S CA 0.636 58.876 58.200 0.067 0.000 0.934 147 S CB 0.218 63.455 63.200 0.063 0.000 0.766 147 S HN 0.485 nan 8.310 nan 0.000 0.533 148 Q N 1.461 121.330 119.800 0.114 0.000 2.217 148 Q HA 0.220 4.568 4.340 0.014 0.000 0.217 148 Q C 0.087 176.166 176.000 0.132 0.000 0.844 148 Q CA -0.062 55.839 55.803 0.164 0.000 0.957 148 Q CB 0.881 29.757 28.738 0.231 0.000 1.127 148 Q HN 0.701 nan 8.270 nan 0.000 0.503 149 S N 0.284 116.023 115.700 0.065 0.000 2.568 149 S HA 0.133 4.612 4.470 0.014 0.000 0.282 149 S C -0.354 174.240 174.600 -0.010 0.000 1.338 149 S CA -0.572 57.629 58.200 0.001 0.000 1.045 149 S CB 0.471 63.655 63.200 -0.026 0.000 0.873 149 S HN 0.232 nan 8.310 nan 0.000 0.516 150 F N 3.023 122.821 119.950 -0.254 0.000 2.411 150 F HA 0.559 5.094 4.527 0.013 0.000 0.355 150 F C -0.688 174.895 175.800 -0.362 0.000 1.117 150 F CA -0.841 56.921 58.000 -0.396 0.000 1.139 150 F CB 0.710 39.420 39.000 -0.483 0.000 1.120 150 F HN 0.448 nan 8.300 nan 0.000 0.493 151 V N 6.763 126.087 119.914 -0.983 0.000 2.417 151 V HA 0.905 5.033 4.120 0.014 0.000 0.291 151 V C 0.283 175.723 176.094 -1.091 0.000 1.024 151 V CA 0.192 62.065 62.300 -0.711 0.000 0.861 151 V CB 0.484 32.067 31.823 -0.400 0.000 0.985 151 V HN 1.201 nan 8.190 nan 0.000 0.436 152 G N 4.876 113.303 108.800 -0.622 0.000 2.247 152 G HA2 0.076 4.044 3.960 0.014 0.000 0.229 152 G HA3 0.076 4.044 3.960 0.014 0.000 0.229 152 G C -1.200 173.815 174.900 0.192 0.000 1.345 152 G CA -0.685 44.165 45.100 -0.417 0.000 1.100 152 G HN 0.586 nan 8.290 nan 0.000 0.473 153 E N -0.392 120.045 120.200 0.395 0.000 2.234 153 E HA 0.665 5.023 4.350 0.014 0.000 0.266 153 E C -0.972 176.076 176.600 0.747 0.000 0.877 153 E CA -0.596 56.175 56.400 0.617 0.000 0.758 153 E CB 2.615 32.674 29.700 0.599 0.000 1.170 153 E HN 0.454 nan 8.360 nan 0.000 0.415 154 I N 1.789 122.765 120.570 0.676 0.000 2.498 154 I HA 0.594 4.773 4.170 0.014 0.000 0.290 154 I C 0.134 176.397 176.117 0.244 0.000 1.032 154 I CA -0.554 61.011 61.300 0.442 0.000 1.073 154 I CB 2.103 40.259 38.000 0.261 0.000 1.251 154 I HN 0.609 nan 8.210 nan 0.000 0.426 155 G N 2.264 111.052 108.800 -0.020 0.000 2.727 155 G HA2 0.419 4.387 3.960 0.014 0.000 0.289 155 G HA3 0.419 4.387 3.960 0.014 0.000 0.289 155 G C -1.051 173.243 174.900 -1.011 0.000 1.418 155 G CA -0.466 44.231 45.100 -0.672 0.000 0.818 155 G HN 0.542 nan 8.290 nan 0.000 0.486 156 D N -0.841 118.558 120.400 -1.668 0.000 2.697 156 D HA -0.143 4.506 4.640 0.014 0.000 0.235 156 D C 0.071 176.085 176.300 -0.477 0.000 1.167 156 D CA 0.595 54.087 54.000 -0.848 0.000 0.656 156 D CB -0.526 40.213 40.800 -0.101 0.000 1.025 156 D HN 0.309 nan 8.370 nan 0.000 0.419 157 L N 1.026 121.735 121.223 -0.857 0.000 2.265 157 L HA 0.426 4.774 4.340 0.014 0.000 0.288 157 L C -0.970 175.707 176.870 -0.321 0.000 1.058 157 L CA -0.575 54.132 54.840 -0.222 0.000 0.809 157 L CB 0.103 42.130 42.059 -0.053 0.000 1.179 157 L HN 0.008 nan 8.230 nan 0.000 0.429 158 Y N 5.236 125.538 120.300 0.002 0.000 2.512 158 Y HA 0.669 5.227 4.550 0.014 0.000 0.348 158 Y C 0.015 175.677 175.900 -0.397 0.000 0.990 158 Y CA -0.706 57.207 58.100 -0.312 0.000 1.033 158 Y CB 2.183 40.276 38.460 -0.612 0.000 1.259 158 Y HN 0.601 nan 8.280 nan 0.000 0.461 159 M N 3.343 122.719 119.600 -0.373 0.000 2.271 159 M HA 0.403 4.891 4.480 0.014 0.000 0.285 159 M C -2.183 174.027 176.300 -0.150 0.000 1.059 159 M CA -0.314 54.922 55.300 -0.106 0.000 0.940 159 M CB 1.799 34.429 32.600 0.050 0.000 1.636 159 M HN 0.706 nan 8.290 nan 0.000 0.460 160 W N 2.737 124.157 121.300 0.200 0.000 2.639 160 W HA 0.299 4.967 4.660 0.013 0.000 0.347 160 W C 0.095 176.723 176.519 0.182 0.000 1.067 160 W CA -0.483 56.959 57.345 0.162 0.000 1.218 160 W CB 1.432 30.958 29.460 0.111 0.000 1.393 160 W HN 0.649 nan 8.180 nan 0.000 0.557 161 D N 0.105 120.723 120.400 0.363 0.000 2.538 161 D HA 0.050 4.698 4.640 0.014 0.000 0.234 161 D C 0.064 176.489 176.300 0.209 0.000 1.191 161 D CA 0.058 54.220 54.000 0.271 0.000 0.828 161 D CB -0.174 40.737 40.800 0.185 0.000 0.981 161 D HN 0.177 nan 8.370 nan 0.000 0.490 162 S N -1.941 113.889 115.700 0.217 0.000 2.638 162 S HA 0.521 4.999 4.470 0.014 0.000 0.274 162 S C -0.718 173.895 174.600 0.021 0.000 1.157 162 S CA -0.981 57.270 58.200 0.085 0.000 0.826 162 S CB 1.589 64.816 63.200 0.045 0.000 1.139 162 S HN -0.079 nan 8.310 nan 0.000 0.474 163 V N 2.188 122.063 119.914 -0.065 0.000 2.408 163 V HA 0.312 4.441 4.120 0.014 0.000 0.267 163 V C -0.390 175.600 176.094 -0.174 0.000 1.047 163 V CA -0.498 61.727 62.300 -0.125 0.000 0.937 163 V CB 0.401 32.142 31.823 -0.137 0.000 0.999 163 V HN 0.724 nan 8.190 nan 0.000 0.472 164 L N 9.915 130.982 121.223 -0.261 0.000 2.367 164 L HA 0.373 4.721 4.340 0.014 0.000 0.275 164 L C -1.601 175.076 176.870 -0.321 0.000 1.129 164 L CA -1.200 53.409 54.840 -0.384 0.000 0.839 164 L CB 0.579 42.270 42.059 -0.613 0.000 1.133 164 L HN 0.460 nan 8.230 nan 0.000 0.453 165 P HA 0.148 nan 4.420 nan 0.000 0.272 165 P C -2.288 174.809 177.300 -0.339 0.000 1.230 165 P CA -1.350 61.613 63.100 -0.227 0.000 0.788 165 P CB 0.098 31.695 31.700 -0.171 0.000 0.949 166 P HA -0.219 nan 4.420 nan 0.000 0.216 166 P C 1.585 178.640 177.300 -0.409 0.000 1.150 166 P CA 1.706 64.510 63.100 -0.494 0.000 0.843 166 P CB -0.170 31.457 31.700 -0.123 0.000 0.787 167 E N -0.611 119.440 120.200 -0.248 0.000 2.110 167 E HA -0.206 4.152 4.350 0.014 0.000 0.193 167 E C 1.355 177.816 176.600 -0.232 0.000 0.988 167 E CA 1.333 57.618 56.400 -0.193 0.000 0.804 167 E CB -1.235 28.387 29.700 -0.131 0.000 0.745 167 E HN 0.237 nan 8.360 nan 0.000 0.458 168 N N 1.026 119.549 118.700 -0.296 0.000 2.270 168 N HA -0.024 4.725 4.740 0.014 0.000 0.181 168 N C 1.960 177.235 175.510 -0.391 0.000 1.016 168 N CA 0.724 53.571 53.050 -0.338 0.000 0.870 168 N CB -0.141 38.093 38.487 -0.421 0.000 0.979 168 N HN 0.206 nan 8.380 nan 0.000 0.431 169 I N 0.902 121.178 120.570 -0.490 0.000 2.179 169 I HA -0.197 3.981 4.170 0.014 0.000 0.242 169 I C 2.199 178.145 176.117 -0.284 0.000 1.088 169 I CA 0.806 61.801 61.300 -0.508 0.000 1.357 169 I CB -0.916 36.480 38.000 -1.007 0.000 1.051 169 I HN 0.115 nan 8.210 nan 0.000 0.409 170 L N 0.239 121.303 121.223 -0.266 0.000 2.083 170 L HA -0.211 4.138 4.340 0.014 0.000 0.209 170 L C 2.706 179.535 176.870 -0.069 0.000 1.083 170 L CA 1.197 55.987 54.840 -0.082 0.000 0.752 170 L CB -0.259 41.761 42.059 -0.066 0.000 0.899 170 L HN 0.158 nan 8.230 nan 0.000 0.433 171 S N -0.605 115.018 115.700 -0.128 0.000 2.370 171 S HA -0.226 4.252 4.470 0.014 0.000 0.226 171 S C 2.091 176.620 174.600 -0.120 0.000 1.033 171 S CA 1.256 59.383 58.200 -0.121 0.000 1.011 171 S CB -0.329 62.792 63.200 -0.131 0.000 0.852 171 S HN 0.571 nan 8.310 nan 0.000 0.457 172 A N 0.527 123.284 122.820 -0.105 0.000 1.873 172 A HA -0.105 4.224 4.320 0.014 0.000 0.215 172 A C 1.957 179.434 177.584 -0.178 0.000 1.186 172 A CA 1.586 53.598 52.037 -0.041 0.000 0.616 172 A CB -1.022 18.065 19.000 0.145 0.000 0.823 172 A HN 0.568 nan 8.150 nan 0.000 0.442 173 Y N 0.873 120.895 120.300 -0.463 0.000 2.151 173 Y HA -0.250 4.308 4.550 0.013 0.000 0.284 173 Y C 2.240 177.895 175.900 -0.407 0.000 1.166 173 Y CA 2.289 59.921 58.100 -0.779 0.000 1.163 173 Y CB -0.577 37.641 38.460 -0.404 0.000 0.974 173 Y HN 0.469 nan 8.280 nan 0.000 0.511 174 Q N -0.773 118.796 119.800 -0.385 0.000 2.472 174 Q HA 0.145 4.494 4.340 0.014 0.000 0.208 174 Q C 1.312 177.156 176.000 -0.260 0.000 0.958 174 Q CA 0.659 56.233 55.803 -0.382 0.000 0.932 174 Q CB 0.082 28.684 28.738 -0.226 0.000 1.007 174 Q HN 0.716 nan 8.270 nan 0.000 0.508 175 G N 1.294 109.970 108.800 -0.207 0.000 2.134 175 G HA2 -0.224 3.744 3.960 0.014 0.000 0.209 175 G HA3 -0.224 3.744 3.960 0.014 0.000 0.209 175 G C 0.334 175.182 174.900 -0.086 0.000 0.993 175 G CA 0.349 45.374 45.100 -0.126 0.000 0.669 175 G HN 0.348 nan 8.290 nan 0.000 0.519 176 T N -0.499 113.996 114.554 -0.098 0.000 3.444 176 T HA 0.619 4.977 4.350 0.014 0.000 0.265 176 T C -1.987 172.658 174.700 -0.092 0.000 1.537 176 T CA -1.209 60.845 62.100 -0.077 0.000 1.530 176 T CB 2.193 71.022 68.868 -0.065 0.000 0.958 176 T HN 0.267 nan 8.240 nan 0.000 0.684 177 P HA 0.273 nan 4.420 nan 0.000 0.271 177 P C 0.053 177.335 177.300 -0.031 0.000 1.218 177 P CA -0.684 62.339 63.100 -0.129 0.000 0.780 177 P CB 0.930 32.373 31.700 -0.429 0.000 0.901 178 L N 4.903 126.180 121.223 0.089 0.000 2.461 178 L HA 0.209 4.558 4.340 0.014 0.000 0.272 178 L C -1.865 175.225 176.870 0.367 0.000 1.197 178 L CA -1.256 53.685 54.840 0.168 0.000 0.836 178 L CB -0.930 41.173 42.059 0.073 0.000 1.105 178 L HN 0.321 nan 8.230 nan 0.000 0.477 179 P HA 0.061 nan 4.420 nan 0.000 0.261 179 P C -1.332 176.145 177.300 0.296 0.000 1.173 179 P CA 0.214 63.448 63.100 0.224 0.000 0.760 179 P CB 0.440 32.236 31.700 0.160 0.000 0.783 180 A N 3.242 126.084 122.820 0.037 0.000 2.342 180 A HA 0.444 4.773 4.320 0.014 0.000 0.323 180 A C 0.735 178.255 177.584 -0.107 0.000 1.125 180 A CA -0.510 51.297 52.037 -0.382 0.000 0.785 180 A CB 0.690 19.077 19.000 -1.022 0.000 1.221 180 A HN 0.583 nan 8.150 nan 0.000 0.463 181 N N 1.750 120.431 118.700 -0.032 0.000 2.205 181 N HA 0.086 4.835 4.740 0.014 0.000 0.201 181 N C 0.577 176.121 175.510 0.056 0.000 1.128 181 N CA 0.535 53.617 53.050 0.054 0.000 0.867 181 N CB -0.126 38.425 38.487 0.106 0.000 0.996 181 N HN 0.568 nan 8.380 nan 0.000 0.503 182 I N -0.905 119.685 120.570 0.034 0.000 2.900 182 I HA 0.176 4.354 4.170 0.014 0.000 0.251 182 I C -0.324 175.827 176.117 0.056 0.000 1.102 182 I CA 0.266 61.609 61.300 0.073 0.000 1.457 182 I CB 0.201 38.273 38.000 0.121 0.000 1.285 182 I HN -0.031 nan 8.210 nan 0.000 0.459 183 L N 0.895 122.126 121.223 0.013 0.000 2.386 183 L HA 0.499 4.847 4.340 0.014 0.000 0.271 183 L C -1.156 175.680 176.870 -0.057 0.000 0.993 183 L CA -0.247 54.605 54.840 0.021 0.000 0.819 183 L CB 1.538 43.657 42.059 0.099 0.000 1.294 183 L HN 0.010 nan 8.230 nan 0.000 0.414 184 D N 1.835 122.215 120.400 -0.033 0.000 2.686 184 D HA 0.059 4.707 4.640 0.014 0.000 0.249 184 D C 0.339 176.578 176.300 -0.100 0.000 1.260 184 D CA -0.389 53.581 54.000 -0.051 0.000 0.910 184 D CB 1.323 42.168 40.800 0.076 0.000 1.323 184 D HN 0.607 nan 8.370 nan 0.000 0.561 185 W N 3.344 124.239 121.300 -0.675 0.000 2.350 185 W HA -0.141 4.528 4.660 0.016 0.000 0.289 185 W C 1.015 177.421 176.519 -0.190 0.000 1.215 185 W CA 0.841 57.888 57.345 -0.496 0.000 1.236 185 W CB 0.498 29.507 29.460 -0.752 0.000 1.130 185 W HN 0.577 nan 8.180 nan 0.000 0.541 186 Q N -0.720 119.111 119.800 0.052 0.000 2.403 186 Q HA 0.108 4.456 4.340 0.014 0.000 0.203 186 Q C 0.499 176.508 176.000 0.015 0.000 0.932 186 Q CA 0.511 56.347 55.803 0.056 0.000 0.945 186 Q CB 0.394 29.239 28.738 0.178 0.000 1.045 186 Q HN 0.093 nan 8.270 nan 0.000 0.511 187 A N 0.931 123.756 122.820 0.008 0.000 3.474 187 A HA 0.324 4.653 4.320 0.014 0.000 0.251 187 A C -1.213 176.391 177.584 0.033 0.000 1.062 187 A CA -0.511 51.557 52.037 0.052 0.000 0.945 187 A CB 0.165 19.226 19.000 0.102 0.000 1.296 187 A HN 0.186 nan 8.150 nan 0.000 0.592 188 L N 1.000 122.199 121.223 -0.039 0.000 2.289 188 L HA 0.438 4.786 4.340 0.014 0.000 0.285 188 L C 0.128 176.979 176.870 -0.033 0.000 1.049 188 L CA -0.066 54.753 54.840 -0.035 0.000 0.804 188 L CB 1.066 43.060 42.059 -0.107 0.000 1.195 188 L HN 0.559 nan 8.230 nan 0.000 0.428 189 N N 3.921 122.506 118.700 -0.192 0.000 2.437 189 N HA 0.420 5.169 4.740 0.014 0.000 0.259 189 N C -1.713 173.750 175.510 -0.079 0.000 0.983 189 N CA -0.455 52.389 53.050 -0.342 0.000 0.937 189 N CB 0.736 38.815 38.487 -0.681 0.000 1.122 189 N HN 0.573 nan 8.380 nan 0.000 0.499 190 Y N 0.341 120.575 120.300 -0.109 0.000 2.625 190 Y HA 0.531 5.090 4.550 0.015 0.000 0.338 190 Y C -1.567 174.285 175.900 -0.079 0.000 1.123 190 Y CA -1.138 56.923 58.100 -0.065 0.000 1.046 190 Y CB 1.110 39.586 38.460 0.026 0.000 1.299 190 Y HN 0.261 nan 8.280 nan 0.000 0.464 191 E N 2.281 122.525 120.200 0.074 0.000 2.241 191 E HA 0.461 4.819 4.350 0.014 0.000 0.263 191 E C -1.380 175.204 176.600 -0.027 0.000 0.882 191 E CA -0.639 55.749 56.400 -0.019 0.000 0.769 191 E CB 2.581 32.245 29.700 -0.059 0.000 1.185 191 E HN 0.600 nan 8.360 nan 0.000 0.415 192 I N 3.489 124.051 120.570 -0.013 0.000 2.416 192 I HA 0.206 4.385 4.170 0.014 0.000 0.288 192 I C 0.003 176.012 176.117 -0.179 0.000 1.051 192 I CA -0.288 60.933 61.300 -0.131 0.000 1.375 192 I CB 0.354 38.319 38.000 -0.057 0.000 1.407 192 I HN 0.221 nan 8.210 nan 0.000 0.516 193 R N 5.046 125.350 120.500 -0.326 0.000 2.439 193 R HA 0.580 4.929 4.340 0.014 0.000 0.310 193 R C 0.244 176.430 176.300 -0.189 0.000 0.955 193 R CA -0.245 55.665 56.100 -0.316 0.000 0.853 193 R CB 1.388 31.320 30.300 -0.613 0.000 1.171 193 R HN 0.915 nan 8.270 nan 0.000 0.449 194 G N 2.352 111.123 108.800 -0.048 0.000 2.525 194 G HA2 -0.364 3.604 3.960 0.014 0.000 0.248 194 G HA3 -0.364 3.604 3.960 0.014 0.000 0.248 194 G C -1.012 173.949 174.900 0.101 0.000 1.238 194 G CA -0.120 45.006 45.100 0.043 0.000 0.926 194 G HN 0.532 nan 8.290 nan 0.000 0.574 195 Y N 1.608 121.894 120.300 -0.023 0.000 2.636 195 Y HA 0.550 5.109 4.550 0.015 0.000 0.341 195 Y C 0.305 176.170 175.900 -0.059 0.000 1.169 195 Y CA -0.940 57.144 58.100 -0.027 0.000 1.498 195 Y CB -0.069 38.390 38.460 -0.001 0.000 1.362 195 Y HN 0.555 nan 8.280 nan 0.000 0.494 196 V N 7.020 126.846 119.914 -0.146 0.000 2.577 196 V HA 0.418 4.547 4.120 0.014 0.000 0.303 196 V C -0.511 175.439 176.094 -0.241 0.000 1.042 196 V CA -0.962 61.112 62.300 -0.376 0.000 0.872 196 V CB 2.013 33.528 31.823 -0.515 0.000 0.998 196 V HN 0.298 nan 8.190 nan 0.000 0.423 197 I N 5.119 125.530 120.570 -0.264 0.000 2.433 197 I HA 0.489 4.667 4.170 0.014 0.000 0.292 197 I C -0.031 176.063 176.117 -0.038 0.000 1.001 197 I CA -0.616 60.621 61.300 -0.106 0.000 1.119 197 I CB 2.006 39.945 38.000 -0.103 0.000 1.289 197 I HN 0.485 nan 8.210 nan 0.000 0.438 198 I N 6.472 127.050 120.570 0.014 0.000 2.416 198 I HA 0.208 4.386 4.170 0.014 0.000 0.288 198 I C 0.442 176.556 176.117 -0.006 0.000 1.051 198 I CA -0.086 61.211 61.300 -0.004 0.000 1.375 198 I CB 0.387 38.364 38.000 -0.037 0.000 1.407 198 I HN 0.361 nan 8.210 nan 0.000 0.516 199 K N 6.625 127.028 120.400 0.004 0.000 2.444 199 K HA 0.541 4.870 4.320 0.014 0.000 0.252 199 K C -2.643 173.965 176.600 0.014 0.000 0.993 199 K CA -2.027 54.272 56.287 0.021 0.000 0.847 199 K CB 1.950 34.481 32.500 0.052 0.000 1.340 199 K HN 0.078 nan 8.250 nan 0.000 0.446 200 P HA 0.009 nan 4.420 nan 0.000 0.267 200 P C -0.468 176.815 177.300 -0.029 0.000 1.200 200 P CA -0.441 62.652 63.100 -0.011 0.000 0.772 200 P CB 0.344 32.040 31.700 -0.007 0.000 0.855 201 L N 4.922 126.082 121.223 -0.105 0.000 2.369 201 L HA 0.127 4.475 4.340 0.014 0.000 0.279 201 L C 0.743 177.455 176.870 -0.264 0.000 1.108 201 L CA 0.332 54.996 54.840 -0.293 0.000 0.852 201 L CB 0.140 41.958 42.059 -0.402 0.000 1.169 201 L HN 0.261 nan 8.230 nan 0.000 0.452 202 V N 3.285 123.072 119.914 -0.212 0.000 3.645 202 V HA 0.129 4.258 4.120 0.014 0.000 0.275 202 V C 0.950 177.058 176.094 0.022 0.000 1.356 202 V CA 0.275 62.552 62.300 -0.039 0.000 1.051 202 V CB -0.288 31.590 31.823 0.092 0.000 0.828 202 V HN 0.923 nan 8.190 nan 0.000 0.441 203 W N -0.387 120.930 121.300 0.028 0.000 3.220 203 W HA 0.603 5.272 4.660 0.016 0.000 0.328 203 W C 0.052 176.525 176.519 -0.078 0.000 1.205 203 W CA -0.377 56.940 57.345 -0.046 0.000 1.773 203 W CB -0.577 28.803 29.460 -0.133 0.000 1.086 203 W HN 0.066 nan 8.180 nan 0.000 0.622 204 V N 0.000 119.816 119.914 -0.164 0.000 2.409 204 V HA 0.000 4.129 4.120 0.014 0.000 0.244 204 V CA 0.000 62.230 62.300 -0.117 0.000 1.235 204 V CB 0.000 31.677 31.823 -0.242 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556