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 2a3y_1_A 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 0.000 175.313 175.328 -0.025 0.000 0.993 1 H CA 0.000 56.033 56.048 -0.024 0.000 1.023 1 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 2 T N 1.299 115.963 114.554 0.184 0.000 2.848 2 T HA 0.127 4.489 4.350 0.020 0.000 0.285 2 T C -0.798 173.883 174.700 -0.032 0.000 0.995 2 T CA -0.653 61.501 62.100 0.091 0.000 0.970 2 T CB 1.935 70.903 68.868 0.167 0.000 0.976 2 T HN 0.503 nan 8.240 nan 0.000 0.441 3 D N 2.603 122.971 120.400 -0.054 0.000 2.336 3 D HA 0.183 4.835 4.640 0.020 0.000 0.249 3 D C 0.021 176.190 176.300 -0.217 0.000 1.213 3 D CA -0.567 53.360 54.000 -0.121 0.000 0.870 3 D CB 0.819 41.588 40.800 -0.051 0.000 1.076 3 D HN 0.174 nan 8.370 nan 0.000 0.483 4 L N 2.799 123.758 121.223 -0.440 0.000 2.741 4 L HA 0.169 4.522 4.340 0.020 0.000 0.237 4 L C 0.562 177.283 176.870 -0.248 0.000 1.178 4 L CA 0.015 54.472 54.840 -0.638 0.000 0.973 4 L CB -0.600 40.506 42.059 -1.590 0.000 1.255 4 L HN 0.229 nan 8.230 nan 0.000 0.498 5 S N 0.527 116.199 115.700 -0.046 0.000 2.596 5 S HA 0.289 4.771 4.470 0.020 0.000 0.298 5 S C 1.366 176.009 174.600 0.073 0.000 1.255 5 S CA 0.781 59.049 58.200 0.114 0.000 1.083 5 S CB -0.097 63.145 63.200 0.069 0.000 0.837 5 S HN 0.716 nan 8.310 nan 0.000 0.499 6 G N 3.140 112.000 108.800 0.101 0.000 2.160 6 G HA2 -0.249 3.723 3.960 0.020 0.000 0.251 6 G HA3 -0.249 3.723 3.960 0.020 0.000 0.251 6 G C -0.173 174.727 174.900 0.001 0.000 1.008 6 G CA 0.398 45.507 45.100 0.014 0.000 0.724 6 G HN 0.606 nan 8.290 nan 0.000 0.514 7 K N -0.913 119.536 120.400 0.081 0.000 2.443 7 K HA 0.764 5.096 4.320 0.020 0.000 0.251 7 K C -0.050 176.632 176.600 0.137 0.000 0.972 7 K CA -0.554 55.749 56.287 0.028 0.000 0.833 7 K CB 3.127 35.572 32.500 -0.090 0.000 1.317 7 K HN 0.626 nan 8.250 nan 0.000 0.441 8 V N -1.509 118.435 119.914 0.050 0.000 2.914 8 V HA 0.604 4.736 4.120 0.020 0.000 0.314 8 V C -0.988 175.108 176.094 0.003 0.000 1.084 8 V CA -1.047 61.331 62.300 0.130 0.000 0.963 8 V CB 1.160 33.123 31.823 0.233 0.000 1.025 8 V HN 0.490 nan 8.190 nan 0.000 0.432 9 F N 1.944 122.010 119.950 0.194 0.000 2.438 9 F HA 0.606 5.144 4.527 0.017 0.000 0.356 9 F C 0.427 176.147 175.800 -0.133 0.000 1.099 9 F CA -0.541 57.401 58.000 -0.097 0.000 1.185 9 F CB 1.446 40.339 39.000 -0.178 0.000 1.115 9 F HN 0.332 nan 8.300 nan 0.000 0.526 10 V N 5.441 125.313 119.914 -0.070 0.000 2.347 10 V HA 0.257 4.389 4.120 0.020 0.000 0.280 10 V C -0.488 175.399 176.094 -0.344 0.000 1.021 10 V CA -0.790 61.465 62.300 -0.075 0.000 0.847 10 V CB 0.673 32.478 31.823 -0.029 0.000 0.990 10 V HN 0.416 nan 8.190 nan 0.000 0.444 11 F N 6.633 126.602 119.950 0.031 0.000 2.351 11 F HA 0.393 4.933 4.527 0.021 0.000 0.362 11 F C -1.622 174.065 175.800 -0.189 0.000 1.131 11 F CA -2.273 55.683 58.000 -0.074 0.000 1.187 11 F CB 0.976 40.006 39.000 0.050 0.000 1.434 11 F HN 0.395 nan 8.300 nan 0.000 0.553 12 P HA 0.008 nan 4.420 nan 0.000 0.241 12 P C -0.576 176.671 177.300 -0.089 0.000 1.191 12 P CA 0.491 63.458 63.100 -0.221 0.000 0.771 12 P CB 0.288 31.708 31.700 -0.466 0.000 0.929 13 R N -1.902 118.580 120.500 -0.030 0.000 2.692 13 R HA 0.440 4.792 4.340 0.020 0.000 0.269 13 R C -1.019 175.295 176.300 0.023 0.000 1.030 13 R CA -0.973 55.148 56.100 0.034 0.000 0.882 13 R CB 0.804 31.192 30.300 0.147 0.000 1.250 13 R HN -0.262 nan 8.270 nan 0.000 0.465 14 E N 1.681 121.881 120.200 0.001 0.000 2.366 14 E HA 0.266 4.628 4.350 0.020 0.000 0.266 14 E C -0.899 175.722 176.600 0.035 0.000 1.015 14 E CA 0.177 56.575 56.400 -0.004 0.000 0.906 14 E CB 0.655 30.345 29.700 -0.016 0.000 0.979 14 E HN 0.679 nan 8.360 nan 0.000 0.443 15 S N 2.037 117.760 115.700 0.038 0.000 2.661 15 S HA 0.198 4.680 4.470 0.020 0.000 0.268 15 S C -0.517 174.118 174.600 0.058 0.000 1.162 15 S CA -0.675 57.562 58.200 0.062 0.000 0.817 15 S CB 1.459 64.717 63.200 0.096 0.000 1.141 15 S HN 0.340 nan 8.310 nan 0.000 0.477 16 V N 0.687 120.653 119.914 0.085 0.000 3.528 16 V HA 0.320 4.452 4.120 0.020 0.000 0.294 16 V C 0.923 177.129 176.094 0.187 0.000 1.404 16 V CA 1.270 63.643 62.300 0.122 0.000 1.065 16 V CB -0.058 31.841 31.823 0.126 0.000 0.904 16 V HN 1.040 nan 8.190 nan 0.000 0.435 17 T N -0.974 113.672 114.554 0.154 0.000 3.028 17 T HA 0.181 4.543 4.350 0.020 0.000 0.250 17 T C 0.156 175.002 174.700 0.243 0.000 0.979 17 T CA -0.140 62.099 62.100 0.231 0.000 1.004 17 T CB 0.160 69.146 68.868 0.197 0.000 1.120 17 T HN 0.358 nan 8.240 nan 0.000 0.482 18 D N 3.842 124.344 120.400 0.169 0.000 2.412 18 D HA 0.169 4.821 4.640 0.020 0.000 0.257 18 D C 0.193 176.612 176.300 0.198 0.000 1.217 18 D CA 0.633 54.746 54.000 0.188 0.000 0.897 18 D CB 0.098 41.027 40.800 0.214 0.000 1.132 18 D HN 0.607 nan 8.370 nan 0.000 0.493 19 H N -1.405 117.684 119.070 0.033 0.000 2.981 19 H HA 0.548 5.117 4.556 0.020 0.000 0.327 19 H C -1.725 173.623 175.328 0.034 0.000 1.342 19 H CA -1.015 55.028 56.048 -0.009 0.000 1.123 19 H CB 0.429 29.982 29.762 -0.348 0.000 1.851 19 H HN 0.039 nan 8.280 nan 0.000 0.531 20 V N 2.231 122.134 119.914 -0.018 0.000 2.487 20 V HA 0.213 4.345 4.120 0.020 0.000 0.298 20 V C -0.284 175.767 176.094 -0.072 0.000 1.028 20 V CA -0.974 61.196 62.300 -0.216 0.000 0.860 20 V CB 1.462 32.971 31.823 -0.523 0.000 0.991 20 V HN 0.645 nan 8.190 nan 0.000 0.427 21 N N 3.861 122.526 118.700 -0.058 0.000 2.488 21 N HA 0.457 5.209 4.740 0.020 0.000 0.274 21 N C -0.864 174.658 175.510 0.019 0.000 1.111 21 N CA -0.402 52.654 53.050 0.010 0.000 0.974 21 N CB 1.561 40.056 38.487 0.012 0.000 1.089 21 N HN 0.356 nan 8.380 nan 0.000 0.465 22 L N 3.146 124.375 121.223 0.009 0.000 2.296 22 L HA 0.520 4.872 4.340 0.020 0.000 0.286 22 L C -0.223 176.670 176.870 0.038 0.000 1.023 22 L CA -0.483 54.397 54.840 0.067 0.000 0.812 22 L CB 1.094 43.210 42.059 0.096 0.000 1.223 22 L HN 0.415 nan 8.230 nan 0.000 0.421 23 I N 2.216 122.823 120.570 0.062 0.000 2.362 23 I HA 0.398 4.580 4.170 0.020 0.000 0.289 23 I C 0.225 176.380 176.117 0.063 0.000 0.994 23 I CA -0.137 61.186 61.300 0.038 0.000 1.158 23 I CB 1.939 39.951 38.000 0.019 0.000 1.315 23 I HN 0.507 nan 8.210 nan 0.000 0.451 24 T N 6.344 120.934 114.554 0.059 0.000 2.823 24 T HA 0.510 4.872 4.350 0.020 0.000 0.279 24 T C -1.792 172.947 174.700 0.066 0.000 0.998 24 T CA -1.700 60.447 62.100 0.078 0.000 0.994 24 T CB 1.395 70.328 68.868 0.108 0.000 0.960 24 T HN 0.449 nan 8.240 nan 0.000 0.448 25 P HA 0.166 nan 4.420 nan 0.000 0.255 25 P C 1.451 178.791 177.300 0.067 0.000 1.248 25 P CA -0.113 63.023 63.100 0.060 0.000 0.807 25 P CB 0.186 31.922 31.700 0.060 0.000 1.150 26 L N 1.038 122.309 121.223 0.080 0.000 1.970 26 L HA -0.144 4.208 4.340 0.020 0.000 0.212 26 L C 0.940 177.860 176.870 0.083 0.000 1.071 26 L CA 1.878 56.771 54.840 0.088 0.000 0.751 26 L CB -0.698 41.428 42.059 0.111 0.000 0.889 26 L HN -0.058 nan 8.230 nan 0.000 0.432 27 E N 0.051 120.301 120.200 0.085 0.000 2.586 27 E HA -0.241 4.121 4.350 0.020 0.000 0.259 27 E C -0.235 176.416 176.600 0.085 0.000 1.107 27 E CA 0.794 57.240 56.400 0.077 0.000 0.754 27 E CB -1.562 28.174 29.700 0.060 0.000 1.335 27 E HN 0.573 nan 8.360 nan 0.000 0.411 28 K N 0.161 120.625 120.400 0.106 0.000 2.477 28 K HA 0.427 4.760 4.320 0.020 0.000 0.255 28 K C -2.527 174.155 176.600 0.138 0.000 0.952 28 K CA -1.874 54.480 56.287 0.112 0.000 0.826 28 K CB 2.339 34.900 32.500 0.102 0.000 1.331 28 K HN -0.189 nan 8.250 nan 0.000 0.437 29 P HA 0.074 nan 4.420 nan 0.000 0.269 29 P C -0.894 176.474 177.300 0.113 0.000 1.209 29 P CA -0.057 63.146 63.100 0.172 0.000 0.776 29 P CB 0.573 32.435 31.700 0.269 0.000 0.876 30 L N 2.797 124.083 121.223 0.106 0.000 2.287 30 L HA 0.278 4.630 4.340 0.020 0.000 0.287 30 L C 1.647 178.532 176.870 0.025 0.000 1.022 30 L CA -0.276 54.624 54.840 0.100 0.000 0.814 30 L CB 1.185 43.348 42.059 0.174 0.000 1.217 30 L HN 0.374 nan 8.230 nan 0.000 0.420 31 Q N 1.242 120.949 119.800 -0.154 0.000 2.304 31 Q HA 0.164 4.516 4.340 0.020 0.000 0.204 31 Q C -0.134 175.779 176.000 -0.144 0.000 0.936 31 Q CA 0.596 56.201 55.803 -0.330 0.000 0.878 31 Q CB 0.615 29.034 28.738 -0.531 0.000 0.983 31 Q HN 0.587 nan 8.270 nan 0.000 0.516 32 N N -0.062 118.629 118.700 -0.014 0.000 2.240 32 N HA 0.485 5.237 4.740 0.020 0.000 0.302 32 N C -1.251 174.408 175.510 0.249 0.000 1.106 32 N CA -0.390 52.668 53.050 0.013 0.000 0.778 32 N CB 2.076 40.521 38.487 -0.071 0.000 1.431 32 N HN 0.027 nan 8.380 nan 0.000 0.479 33 F N -1.803 118.220 119.950 0.122 0.000 2.678 33 F HA 0.671 5.210 4.527 0.020 0.000 0.308 33 F C -1.364 174.524 175.800 0.147 0.000 1.118 33 F CA -0.642 57.449 58.000 0.152 0.000 0.959 33 F CB 1.456 40.547 39.000 0.151 0.000 1.305 33 F HN 0.152 nan 8.300 nan 0.000 0.443 34 T N 3.727 118.492 114.554 0.352 0.000 2.881 34 T HA 0.638 5.000 4.350 0.020 0.000 0.290 34 T C -1.829 173.209 174.700 0.564 0.000 1.000 34 T CA -0.427 61.836 62.100 0.271 0.000 0.978 34 T CB 1.618 70.561 68.868 0.125 0.000 0.997 34 T HN 0.829 nan 8.240 nan 0.000 0.443 35 L N 3.260 124.727 121.223 0.407 0.000 2.349 35 L HA 0.766 5.118 4.340 0.020 0.000 0.278 35 L C -1.313 175.710 176.870 0.254 0.000 0.996 35 L CA -0.265 54.762 54.840 0.310 0.000 0.825 35 L CB 0.771 42.903 42.059 0.121 0.000 1.243 35 L HN 0.804 nan 8.230 nan 0.000 0.412 36 c N 5.286 124.087 118.600 0.336 0.000 2.455 36 c HA 0.904 5.486 4.570 0.020 0.000 0.320 36 c C -0.617 173.596 174.090 0.205 0.000 1.226 36 c CA -0.719 55.708 56.329 0.164 0.000 1.569 36 c CB 0.660 43.402 42.510 0.387 0.000 2.200 36 c HN 0.798 nan 8.230 nan 0.000 0.491 37 F N -0.183 119.697 119.950 -0.116 0.000 2.741 37 F HA 0.714 5.252 4.527 0.019 0.000 0.311 37 F C -0.946 174.817 175.800 -0.061 0.000 1.149 37 F CA -1.250 56.700 58.000 -0.084 0.000 0.930 37 F CB 0.944 39.905 39.000 -0.065 0.000 1.312 37 F HN 0.333 nan 8.300 nan 0.000 0.450 38 R N 1.250 121.931 120.500 0.301 0.000 2.460 38 R HA 0.884 5.236 4.340 0.020 0.000 0.303 38 R C -1.173 175.493 176.300 0.611 0.000 0.968 38 R CA -1.067 55.293 56.100 0.434 0.000 0.889 38 R CB 1.943 32.516 30.300 0.456 0.000 1.123 38 R HN 0.980 nan 8.270 nan 0.000 0.455 39 A N 2.397 125.546 122.820 0.548 0.000 2.449 39 A HA 0.552 4.885 4.320 0.020 0.000 0.302 39 A C -1.978 175.741 177.584 0.225 0.000 1.048 39 A CA -0.506 51.823 52.037 0.487 0.000 0.708 39 A CB 1.569 20.900 19.000 0.551 0.000 1.274 39 A HN 0.642 nan 8.150 nan 0.000 0.410 40 Y N 1.268 121.505 120.300 -0.104 0.000 2.315 40 Y HA 0.663 5.224 4.550 0.017 0.000 0.324 40 Y C -0.509 175.262 175.900 -0.214 0.000 1.062 40 Y CA -0.936 56.891 58.100 -0.455 0.000 1.159 40 Y CB 1.678 39.282 38.460 -1.425 0.000 1.145 40 Y HN 0.912 nan 8.280 nan 0.000 0.442 41 S N 3.436 119.018 115.700 -0.197 0.000 2.541 41 S HA 0.452 4.934 4.470 0.020 0.000 0.271 41 S C -1.017 173.401 174.600 -0.304 0.000 1.133 41 S CA -0.564 57.390 58.200 -0.411 0.000 0.876 41 S CB 0.980 63.861 63.200 -0.533 0.000 1.105 41 S HN 0.676 nan 8.310 nan 0.000 0.470 42 D N 2.934 123.121 120.400 -0.354 0.000 2.501 42 D HA 0.237 4.889 4.640 0.020 0.000 0.226 42 D C 0.157 176.496 176.300 0.065 0.000 1.198 42 D CA -0.275 53.590 54.000 -0.224 0.000 0.830 42 D CB -0.295 40.282 40.800 -0.371 0.000 1.014 42 D HN 0.388 nan 8.370 nan 0.000 0.496 43 L N 0.514 121.734 121.223 -0.006 0.000 2.416 43 L HA 0.145 4.497 4.340 0.020 0.000 0.272 43 L C 1.241 178.245 176.870 0.224 0.000 1.161 43 L CA -0.112 54.752 54.840 0.039 0.000 0.845 43 L CB 1.282 43.232 42.059 -0.182 0.000 1.119 43 L HN 0.021 nan 8.230 nan 0.000 0.464 44 S N 1.215 116.975 115.700 0.098 0.000 2.483 44 S HA 0.063 4.545 4.470 0.020 0.000 0.221 44 S C 0.712 175.273 174.600 -0.066 0.000 1.030 44 S CA -0.125 58.018 58.200 -0.095 0.000 0.925 44 S CB 0.181 63.311 63.200 -0.118 0.000 0.795 44 S HN 0.653 nan 8.310 nan 0.000 0.511 45 R N 1.334 121.840 120.500 0.010 0.000 2.726 45 R HA 0.635 4.987 4.340 0.020 0.000 0.272 45 R C 0.152 176.463 176.300 0.018 0.000 1.097 45 R CA -0.195 55.910 56.100 0.007 0.000 1.198 45 R CB 0.134 30.450 30.300 0.026 0.000 1.114 45 R HN 0.064 nan 8.270 nan 0.000 0.550 46 A N 0.962 123.746 122.820 -0.061 0.000 2.445 46 A HA 0.362 4.694 4.320 0.020 0.000 0.242 46 A C -0.826 176.656 177.584 -0.170 0.000 1.075 46 A CA -0.216 51.670 52.037 -0.252 0.000 0.777 46 A CB -0.244 18.652 19.000 -0.174 0.000 1.013 46 A HN 0.745 nan 8.150 nan 0.000 0.493 47 Y N -0.789 119.241 120.300 -0.450 0.000 2.609 47 Y HA 0.673 5.237 4.550 0.024 0.000 0.336 47 Y C -0.181 175.530 175.900 -0.314 0.000 1.129 47 Y CA -0.872 57.075 58.100 -0.255 0.000 1.040 47 Y CB 0.802 39.234 38.460 -0.046 0.000 1.310 47 Y HN 0.551 nan 8.280 nan 0.000 0.460 48 S N 1.408 117.220 115.700 0.187 0.000 2.513 48 S HA 0.443 4.926 4.470 0.020 0.000 0.276 48 S C 0.153 174.884 174.600 0.219 0.000 1.254 48 S CA -0.552 57.793 58.200 0.241 0.000 1.053 48 S CB 0.444 63.782 63.200 0.230 0.000 0.958 48 S HN 0.799 nan 8.310 nan 0.000 0.491 49 L N 3.717 125.055 121.223 0.193 0.000 2.316 49 L HA 0.474 4.826 4.340 0.020 0.000 0.207 49 L C -0.095 176.719 176.870 -0.092 0.000 1.070 49 L CA 0.294 55.147 54.840 0.021 0.000 0.820 49 L CB 0.204 42.426 42.059 0.271 0.000 0.992 49 L HN 0.678 nan 8.230 nan 0.000 0.466 50 F N -0.215 119.685 119.950 -0.083 0.000 2.787 50 F HA 0.386 4.924 4.527 0.019 0.000 0.340 50 F C -0.530 175.296 175.800 0.043 0.000 1.232 50 F CA -0.647 57.301 58.000 -0.086 0.000 1.051 50 F CB 1.603 40.553 39.000 -0.084 0.000 1.330 50 F HN -0.358 nan 8.300 nan 0.000 0.522 51 S N 6.014 121.541 115.700 -0.289 0.000 2.498 51 S HA 0.517 4.999 4.470 0.020 0.000 0.317 51 S C -1.917 172.564 174.600 -0.199 0.000 1.090 51 S CA -0.309 57.814 58.200 -0.129 0.000 1.089 51 S CB 0.662 63.821 63.200 -0.068 0.000 0.997 51 S HN 0.592 nan 8.310 nan 0.000 0.470 52 Y N 5.496 125.695 120.300 -0.169 0.000 2.349 52 Y HA 0.608 5.170 4.550 0.020 0.000 0.324 52 Y C -1.147 174.743 175.900 -0.015 0.000 1.005 52 Y CA -0.974 57.054 58.100 -0.119 0.000 1.240 52 Y CB 0.676 39.123 38.460 -0.022 0.000 1.117 52 Y HN 0.666 nan 8.280 nan 0.000 0.463 53 N N 2.442 121.163 118.700 0.035 0.000 2.335 53 N HA 0.586 5.338 4.740 0.020 0.000 0.304 53 N C -0.685 174.907 175.510 0.136 0.000 1.135 53 N CA -0.389 52.730 53.050 0.116 0.000 0.817 53 N CB 1.981 40.524 38.487 0.093 0.000 1.294 53 N HN 0.660 nan 8.380 nan 0.000 0.497 54 T N -2.111 112.550 114.554 0.179 0.000 2.927 54 T HA 0.403 4.765 4.350 0.020 0.000 0.286 54 T C -0.046 174.590 174.700 -0.108 0.000 1.040 54 T CA -0.797 61.367 62.100 0.106 0.000 1.010 54 T CB 1.043 69.947 68.868 0.060 0.000 1.177 54 T HN 0.274 nan 8.240 nan 0.000 0.546 55 Q N 0.284 119.724 119.800 -0.601 0.000 2.247 55 Q HA 0.397 4.749 4.340 0.020 0.000 0.288 55 Q C 1.461 177.324 176.000 -0.227 0.000 1.079 55 Q CA 1.759 57.178 55.803 -0.641 0.000 0.932 55 Q CB -0.548 27.778 28.738 -0.686 0.000 1.133 55 Q HN 1.382 nan 8.270 nan 0.000 0.377 56 G N 3.691 112.414 108.800 -0.128 0.000 2.189 56 G HA2 -0.334 3.638 3.960 0.020 0.000 0.267 56 G HA3 -0.334 3.638 3.960 0.020 0.000 0.267 56 G C -0.045 174.848 174.900 -0.011 0.000 0.975 56 G CA 0.513 45.581 45.100 -0.053 0.000 0.644 56 G HN 0.544 nan 8.290 nan 0.000 0.537 57 R N 0.382 120.887 120.500 0.008 0.000 2.422 57 R HA 0.506 4.858 4.340 0.020 0.000 0.307 57 R C -0.727 175.612 176.300 0.066 0.000 1.004 57 R CA -0.576 55.553 56.100 0.048 0.000 0.882 57 R CB 1.009 31.357 30.300 0.079 0.000 1.164 57 R HN 0.282 nan 8.270 nan 0.000 0.489 58 D N 1.429 121.855 120.400 0.042 0.000 2.339 58 D HA 0.117 4.769 4.640 0.020 0.000 0.245 58 D C -0.196 176.120 176.300 0.025 0.000 1.115 58 D CA 0.230 54.245 54.000 0.025 0.000 0.917 58 D CB 0.658 41.453 40.800 -0.008 0.000 1.192 58 D HN 0.431 nan 8.370 nan 0.000 0.428 59 N N 1.600 120.299 118.700 -0.001 0.000 2.727 59 N HA -0.224 4.528 4.740 0.020 0.000 0.249 59 N C 0.463 176.018 175.510 0.075 0.000 1.048 59 N CA 0.879 53.916 53.050 -0.021 0.000 0.714 59 N CB -0.961 37.437 38.487 -0.149 0.000 0.959 59 N HN 0.553 nan 8.380 nan 0.000 0.544 60 E N -0.027 120.254 120.200 0.135 0.000 2.047 60 E HA 0.064 4.426 4.350 0.020 0.000 0.191 60 E C 0.365 177.014 176.600 0.081 0.000 0.987 60 E CA 1.048 57.552 56.400 0.173 0.000 0.799 60 E CB 0.227 30.113 29.700 0.310 0.000 0.752 60 E HN 0.436 nan 8.360 nan 0.000 0.449 61 L N 0.920 122.200 121.223 0.095 0.000 2.491 61 L HA 0.428 4.780 4.340 0.020 0.000 0.267 61 L C -1.970 174.998 176.870 0.163 0.000 0.971 61 L CA -0.857 53.959 54.840 -0.040 0.000 0.857 61 L CB 1.423 43.156 42.059 -0.544 0.000 1.226 61 L HN 0.168 nan 8.230 nan 0.000 0.408 62 L N 5.873 127.234 121.223 0.230 0.000 2.438 62 L HA 0.601 4.953 4.340 0.020 0.000 0.270 62 L C -1.385 175.747 176.870 0.437 0.000 0.972 62 L CA -0.317 54.696 54.840 0.289 0.000 0.831 62 L CB 2.151 44.262 42.059 0.087 0.000 1.273 62 L HN 0.275 nan 8.230 nan 0.000 0.405 63 V N 5.520 125.725 119.914 0.486 0.000 2.350 63 V HA 0.409 4.541 4.120 0.020 0.000 0.276 63 V C -1.126 175.287 176.094 0.531 0.000 1.028 63 V CA -0.416 62.224 62.300 0.566 0.000 0.860 63 V CB 0.965 33.157 31.823 0.615 0.000 0.990 63 V HN 0.696 nan 8.190 nan 0.000 0.453 64 Y N 4.320 124.830 120.300 0.349 0.000 2.346 64 Y HA 0.550 5.113 4.550 0.021 0.000 0.332 64 Y C -0.136 175.787 175.900 0.039 0.000 0.985 64 Y CA -1.254 56.957 58.100 0.186 0.000 1.112 64 Y CB 1.807 40.406 38.460 0.231 0.000 1.170 64 Y HN 0.620 nan 8.280 nan 0.000 0.447 65 K N 4.771 124.845 120.400 -0.543 0.000 2.263 65 K HA 0.215 4.547 4.320 0.020 0.000 0.282 65 K C 0.558 176.686 176.600 -0.787 0.000 1.089 65 K CA -0.059 55.787 56.287 -0.734 0.000 0.907 65 K CB 0.732 32.592 32.500 -1.068 0.000 1.148 65 K HN 0.688 nan 8.250 nan 0.000 0.470 66 E N 4.070 124.009 120.200 -0.435 0.000 2.047 66 E HA -0.105 4.257 4.350 0.020 0.000 0.191 66 E C 0.120 176.554 176.600 -0.277 0.000 0.987 66 E CA 1.266 57.522 56.400 -0.240 0.000 0.799 66 E CB -0.002 29.648 29.700 -0.083 0.000 0.752 66 E HN 0.724 nan 8.360 nan 0.000 0.449 67 R N -1.800 118.505 120.500 -0.325 0.000 2.752 67 R HA 0.376 4.728 4.340 0.020 0.000 0.277 67 R C -0.748 175.356 176.300 -0.327 0.000 1.024 67 R CA -0.764 55.166 56.100 -0.282 0.000 0.866 67 R CB 0.693 30.873 30.300 -0.199 0.000 1.278 67 R HN -0.206 nan 8.270 nan 0.000 0.473 68 V N 1.346 121.078 119.914 -0.303 0.000 2.644 68 V HA 0.190 4.322 4.120 0.020 0.000 0.305 68 V C 1.533 177.503 176.094 -0.206 0.000 1.053 68 V CA 1.973 64.118 62.300 -0.259 0.000 1.186 68 V CB 0.452 32.095 31.823 -0.301 0.000 0.895 68 V HN 1.085 nan 8.190 nan 0.000 0.490 69 G N 3.647 112.340 108.800 -0.178 0.000 2.148 69 G HA2 -0.225 3.747 3.960 0.020 0.000 0.254 69 G HA3 -0.225 3.747 3.960 0.020 0.000 0.254 69 G C -0.037 174.774 174.900 -0.148 0.000 0.981 69 G CA 0.321 45.366 45.100 -0.092 0.000 0.670 69 G HN 0.754 nan 8.290 nan 0.000 0.528 70 E N -0.650 119.334 120.200 -0.361 0.000 2.265 70 E HA 0.510 4.872 4.350 0.020 0.000 0.262 70 E C -1.373 174.903 176.600 -0.540 0.000 0.889 70 E CA -0.672 55.540 56.400 -0.313 0.000 0.789 70 E CB 1.312 30.880 29.700 -0.220 0.000 1.221 70 E HN 0.279 nan 8.360 nan 0.000 0.414 71 Y N 0.668 120.768 120.300 -0.334 0.000 2.341 71 Y HA 0.341 4.902 4.550 0.019 0.000 0.338 71 Y C 0.211 175.865 175.900 -0.411 0.000 0.965 71 Y CA -0.573 57.227 58.100 -0.499 0.000 1.108 71 Y CB 2.091 39.939 38.460 -1.020 0.000 1.180 71 Y HN 0.275 nan 8.280 nan 0.000 0.458 72 S N 3.561 119.304 115.700 0.071 0.000 2.501 72 S HA 0.631 5.113 4.470 0.020 0.000 0.301 72 S C -1.449 173.475 174.600 0.540 0.000 1.096 72 S CA -0.631 57.719 58.200 0.250 0.000 1.063 72 S CB 1.393 64.749 63.200 0.259 0.000 1.042 72 S HN 0.503 nan 8.310 nan 0.000 0.494 73 L N 3.316 124.821 121.223 0.470 0.000 2.333 73 L HA 0.596 4.948 4.340 0.020 0.000 0.280 73 L C -1.938 175.014 176.870 0.137 0.000 1.004 73 L CA -0.389 54.687 54.840 0.395 0.000 0.820 73 L CB 0.792 43.011 42.059 0.267 0.000 1.247 73 L HN 0.593 nan 8.230 nan 0.000 0.416 74 Y N 5.632 126.005 120.300 0.122 0.000 2.328 74 Y HA 0.588 5.150 4.550 0.020 0.000 0.337 74 Y C -0.092 175.768 175.900 -0.067 0.000 1.008 74 Y CA -0.633 57.485 58.100 0.029 0.000 1.129 74 Y CB 1.462 39.937 38.460 0.024 0.000 1.185 74 Y HN 0.315 nan 8.280 nan 0.000 0.476 75 I N 2.681 123.211 120.570 -0.066 0.000 2.410 75 I HA 0.272 4.454 4.170 0.020 0.000 0.286 75 I C 0.749 176.691 176.117 -0.291 0.000 1.009 75 I CA -0.713 60.422 61.300 -0.275 0.000 1.111 75 I CB 1.237 38.826 38.000 -0.686 0.000 1.262 75 I HN 0.885 nan 8.210 nan 0.000 0.443 76 G N 6.288 114.973 108.800 -0.191 0.000 2.395 76 G HA2 -0.341 3.631 3.960 0.020 0.000 0.300 76 G HA3 -0.341 3.631 3.960 0.020 0.000 0.300 76 G C 0.970 175.748 174.900 -0.204 0.000 0.998 76 G CA 1.079 46.019 45.100 -0.267 0.000 1.046 76 G HN 0.899 nan 8.290 nan 0.000 0.513 77 R N -2.624 117.896 120.500 0.033 0.000 3.746 77 R HA -0.195 4.157 4.340 0.020 0.000 0.465 77 R C 0.944 177.425 176.300 0.301 0.000 0.725 77 R CA 1.908 58.119 56.100 0.186 0.000 1.545 77 R CB -1.622 28.758 30.300 0.134 0.000 2.197 77 R HN 0.797 nan 8.270 nan 0.000 0.438 78 H N 1.012 120.057 119.070 -0.042 0.000 2.551 78 H HA 0.365 4.933 4.556 0.020 0.000 0.358 78 H C 0.242 175.451 175.328 -0.197 0.000 1.151 78 H CA -0.379 55.610 56.048 -0.099 0.000 1.374 78 H CB 1.089 30.779 29.762 -0.120 0.000 1.473 78 H HN 0.011 nan 8.280 nan 0.000 0.574 79 K N 2.021 122.310 120.400 -0.186 0.000 2.422 79 K HA 0.425 4.757 4.320 0.020 0.000 0.251 79 K C -1.401 175.067 176.600 -0.221 0.000 0.933 79 K CA -0.739 55.259 56.287 -0.482 0.000 0.798 79 K CB 1.819 33.761 32.500 -0.931 0.000 1.238 79 K HN 0.458 nan 8.250 nan 0.000 0.428 80 V N -0.616 119.213 119.914 -0.143 0.000 2.864 80 V HA 0.707 4.840 4.120 0.020 0.000 0.314 80 V C -0.840 175.272 176.094 0.030 0.000 1.073 80 V CA -0.554 61.737 62.300 -0.016 0.000 0.956 80 V CB 1.716 33.582 31.823 0.072 0.000 1.023 80 V HN 0.801 nan 8.190 nan 0.000 0.435 81 T N 2.211 116.784 114.554 0.031 0.000 2.886 81 T HA 0.686 5.048 4.350 0.020 0.000 0.292 81 T C -0.462 174.247 174.700 0.015 0.000 1.012 81 T CA -0.399 61.713 62.100 0.021 0.000 0.982 81 T CB 1.735 70.592 68.868 -0.017 0.000 1.018 81 T HN 0.883 nan 8.240 nan 0.000 0.451 82 S N 1.717 117.403 115.700 -0.025 0.000 2.568 82 S HA 0.588 5.070 4.470 0.020 0.000 0.293 82 S C -0.720 173.846 174.600 -0.057 0.000 1.089 82 S CA -0.950 57.233 58.200 -0.029 0.000 0.945 82 S CB 1.666 64.876 63.200 0.017 0.000 1.077 82 S HN 0.507 nan 8.310 nan 0.000 0.485 83 K N 1.006 121.384 120.400 -0.037 0.000 2.156 83 K HA 0.810 5.142 4.320 0.020 0.000 0.250 83 K C -1.303 175.290 176.600 -0.012 0.000 0.955 83 K CA -0.729 55.542 56.287 -0.027 0.000 0.855 83 K CB 1.995 34.475 32.500 -0.034 0.000 1.101 83 K HN 0.306 nan 8.250 nan 0.000 0.434 84 V N 3.191 123.114 119.914 0.016 0.000 3.048 84 V HA 0.377 4.509 4.120 0.020 0.000 0.303 84 V C -1.406 174.706 176.094 0.030 0.000 1.214 84 V CA -0.871 61.442 62.300 0.022 0.000 0.984 84 V CB 1.925 33.776 31.823 0.047 0.000 1.054 84 V HN 0.630 nan 8.190 nan 0.000 0.430 85 I N 5.904 126.485 120.570 0.019 0.000 2.452 85 I HA 0.416 4.598 4.170 0.020 0.000 0.287 85 I C 0.223 176.371 176.117 0.052 0.000 1.079 85 I CA 0.515 61.831 61.300 0.027 0.000 1.387 85 I CB 0.548 38.558 38.000 0.016 0.000 1.404 85 I HN 0.781 nan 8.210 nan 0.000 0.522 86 E N 5.540 125.783 120.200 0.072 0.000 2.390 86 E HA 0.498 4.860 4.350 0.020 0.000 0.277 86 E C -1.453 175.219 176.600 0.120 0.000 0.939 86 E CA -1.246 55.217 56.400 0.104 0.000 0.769 86 E CB 1.609 31.400 29.700 0.152 0.000 1.251 86 E HN 0.290 nan 8.360 nan 0.000 0.450 87 K N 1.069 121.545 120.400 0.127 0.000 2.202 87 K HA 0.397 4.729 4.320 0.020 0.000 0.264 87 K C -1.252 175.478 176.600 0.217 0.000 1.010 87 K CA -0.401 55.970 56.287 0.140 0.000 0.940 87 K CB 0.664 33.222 32.500 0.096 0.000 0.983 87 K HN 0.453 nan 8.250 nan 0.000 0.475 88 F N 3.529 123.509 119.950 0.050 0.000 2.557 88 F HA 0.426 4.968 4.527 0.024 0.000 0.316 88 F C -2.335 173.491 175.800 0.043 0.000 1.141 88 F CA -2.093 55.938 58.000 0.051 0.000 0.922 88 F CB 1.039 40.059 39.000 0.032 0.000 1.194 88 F HN 0.392 nan 8.300 nan 0.000 0.443 89 P HA 0.763 nan 4.420 nan 0.000 0.282 89 P C -1.718 175.548 177.300 -0.057 0.000 1.249 89 P CA -0.602 62.157 63.100 -0.569 0.000 0.806 89 P CB 1.685 32.969 31.700 -0.692 0.000 0.984 90 A N 2.226 125.112 122.820 0.109 0.000 2.547 90 A HA 0.666 4.998 4.320 0.020 0.000 0.297 90 A C -2.974 174.673 177.584 0.106 0.000 1.056 90 A CA -1.479 50.623 52.037 0.108 0.000 0.688 90 A CB 0.825 19.882 19.000 0.094 0.000 1.282 90 A HN 0.361 nan 8.150 nan 0.000 0.400 91 P HA 0.347 nan 4.420 nan 0.000 0.269 91 P C -0.700 176.658 177.300 0.098 0.000 1.209 91 P CA -0.008 62.950 63.100 -0.237 0.000 0.776 91 P CB 0.923 32.436 31.700 -0.313 0.000 0.876 92 V N 2.722 122.758 119.914 0.205 0.000 2.888 92 V HA 0.321 4.453 4.120 0.020 0.000 0.309 92 V C -1.301 174.972 176.094 0.297 0.000 1.114 92 V CA -0.682 61.765 62.300 0.245 0.000 0.940 92 V CB 1.961 33.925 31.823 0.236 0.000 1.021 92 V HN 0.599 nan 8.190 nan 0.000 0.426 93 H N 6.327 125.496 119.070 0.165 0.000 2.519 93 H HA 0.548 5.115 4.556 0.019 0.000 0.316 93 H C -1.160 174.125 175.328 -0.073 0.000 1.065 93 H CA -0.359 55.757 56.048 0.113 0.000 1.264 93 H CB 1.385 31.327 29.762 0.299 0.000 1.413 93 H HN 0.577 nan 8.280 nan 0.000 0.465 94 I N 5.300 125.483 120.570 -0.645 0.000 2.406 94 I HA 0.175 4.357 4.170 0.020 0.000 0.290 94 I C -0.378 175.329 176.117 -0.685 0.000 0.999 94 I CA -0.454 60.466 61.300 -0.633 0.000 1.124 94 I CB 1.375 38.926 38.000 -0.748 0.000 1.289 94 I HN 0.465 nan 8.210 nan 0.000 0.441 95 c N 5.700 124.143 118.600 -0.263 0.000 2.455 95 c HA 0.725 5.307 4.570 0.020 0.000 0.320 95 c C -0.263 173.816 174.090 -0.020 0.000 1.226 95 c CA -0.666 55.596 56.329 -0.112 0.000 1.569 95 c CB 1.688 44.182 42.510 -0.026 0.000 2.200 95 c HN 0.571 nan 8.230 nan 0.000 0.491 96 V N 4.562 124.425 119.914 -0.084 0.000 2.623 96 V HA 0.798 4.930 4.120 0.020 0.000 0.304 96 V C -0.283 175.683 176.094 -0.214 0.000 1.054 96 V CA 0.106 62.242 62.300 -0.273 0.000 0.882 96 V CB 2.169 33.620 31.823 -0.620 0.000 1.002 96 V HN 1.047 nan 8.190 nan 0.000 0.424 97 S N 5.567 121.109 115.700 -0.264 0.000 2.568 97 S HA 0.851 5.333 4.470 0.020 0.000 0.302 97 S C -1.373 172.988 174.600 -0.398 0.000 1.082 97 S CA -0.659 57.308 58.200 -0.390 0.000 1.009 97 S CB 1.950 65.025 63.200 -0.208 0.000 1.069 97 S HN 1.145 nan 8.310 nan 0.000 0.500 98 W N 1.541 122.342 121.300 -0.832 0.000 3.274 98 W HA 0.569 5.241 4.660 0.020 0.000 0.327 98 W C -1.577 174.752 176.519 -0.316 0.000 1.172 98 W CA -0.397 56.645 57.345 -0.505 0.000 1.217 98 W CB 1.436 30.637 29.460 -0.432 0.000 1.376 98 W HN 0.912 nan 8.180 nan 0.000 0.507 99 E N 3.893 123.496 120.200 -0.995 0.000 2.185 99 E HA 0.237 4.599 4.350 0.020 0.000 0.261 99 E C 0.262 176.082 176.600 -1.299 0.000 0.879 99 E CA -0.092 55.784 56.400 -0.873 0.000 0.756 99 E CB 2.281 31.701 29.700 -0.467 0.000 1.152 99 E HN 0.436 nan 8.360 nan 0.000 0.416 100 S N 2.784 117.733 115.700 -1.252 0.000 2.370 100 S HA -0.195 4.288 4.470 0.020 0.000 0.226 100 S C 1.847 176.224 174.600 -0.372 0.000 1.033 100 S CA 2.287 59.941 58.200 -0.909 0.000 1.011 100 S CB -0.186 62.751 63.200 -0.438 0.000 0.852 100 S HN 0.656 nan 8.310 nan 0.000 0.457 101 S N 1.063 116.590 115.700 -0.287 0.000 2.383 101 S HA -0.104 4.378 4.470 0.020 0.000 0.229 101 S C 1.991 176.523 174.600 -0.113 0.000 1.030 101 S CA 1.671 59.790 58.200 -0.135 0.000 1.002 101 S CB -0.782 62.349 63.200 -0.115 0.000 0.829 101 S HN 0.749 nan 8.310 nan 0.000 0.467 102 S N -0.330 115.264 115.700 -0.176 0.000 2.497 102 S HA 0.508 4.990 4.470 0.020 0.000 0.218 102 S C 1.751 176.295 174.600 -0.092 0.000 1.023 102 S CA 0.552 58.682 58.200 -0.117 0.000 0.913 102 S CB -0.327 62.799 63.200 -0.124 0.000 0.800 102 S HN 1.482 nan 8.310 nan 0.000 0.505 103 G N 1.526 110.216 108.800 -0.183 0.000 2.184 103 G HA2 -0.213 3.759 3.960 0.020 0.000 0.264 103 G HA3 -0.213 3.759 3.960 0.020 0.000 0.264 103 G C 0.059 174.976 174.900 0.027 0.000 0.975 103 G CA 0.204 45.298 45.100 -0.011 0.000 0.642 103 G HN 0.503 nan 8.290 nan 0.000 0.536 104 I N 1.734 122.231 120.570 -0.122 0.000 2.598 104 I HA 0.457 4.639 4.170 0.020 0.000 0.284 104 I C 0.980 177.108 176.117 0.018 0.000 1.140 104 I CA 0.126 61.405 61.300 -0.035 0.000 1.420 104 I CB 0.515 38.472 38.000 -0.072 0.000 1.387 104 I HN 0.411 nan 8.210 nan 0.000 0.553 105 A N 6.921 129.821 122.820 0.133 0.000 2.304 105 A HA 0.547 4.879 4.320 0.020 0.000 0.323 105 A C -0.036 177.552 177.584 0.006 0.000 1.195 105 A CA -0.572 51.532 52.037 0.113 0.000 0.826 105 A CB 0.741 19.838 19.000 0.161 0.000 1.184 105 A HN 0.748 nan 8.150 nan 0.000 0.496 106 E N 1.824 121.983 120.200 -0.069 0.000 2.186 106 E HA 0.387 4.749 4.350 0.020 0.000 0.255 106 E C -1.677 174.883 176.600 -0.066 0.000 0.881 106 E CA -0.175 56.202 56.400 -0.037 0.000 0.752 106 E CB 1.022 30.777 29.700 0.092 0.000 1.176 106 E HN 0.577 nan 8.360 nan 0.000 0.421 107 F N 2.178 122.084 119.950 -0.072 0.000 2.394 107 F HA 0.355 4.894 4.527 0.020 0.000 0.340 107 F C -0.419 175.253 175.800 -0.215 0.000 1.105 107 F CA -0.130 57.824 58.000 -0.076 0.000 1.124 107 F CB 0.726 39.661 39.000 -0.108 0.000 1.145 107 F HN 0.371 nan 8.300 nan 0.000 0.505 108 W N 5.782 127.098 121.300 0.026 0.000 2.619 108 W HA 0.555 5.226 4.660 0.019 0.000 0.327 108 W C -1.300 175.138 176.519 -0.134 0.000 1.027 108 W CA -0.588 56.719 57.345 -0.063 0.000 1.233 108 W CB 1.157 30.571 29.460 -0.078 0.000 1.370 108 W HN 0.023 nan 8.180 nan 0.000 0.453 109 I N 5.038 125.605 120.570 -0.005 0.000 2.355 109 I HA 0.159 4.341 4.170 0.020 0.000 0.288 109 I C 0.133 176.179 176.117 -0.118 0.000 0.999 109 I CA -1.055 60.175 61.300 -0.117 0.000 1.163 109 I CB 1.000 38.878 38.000 -0.202 0.000 1.316 109 I HN 0.563 nan 8.210 nan 0.000 0.454 110 N N 5.153 123.750 118.700 -0.172 0.000 2.740 110 N HA -0.203 4.549 4.740 0.020 0.000 0.248 110 N C 1.124 176.045 175.510 -0.983 0.000 1.062 110 N CA 1.202 53.913 53.050 -0.566 0.000 0.704 110 N CB -1.059 37.288 38.487 -0.234 0.000 0.968 110 N HN 1.113 nan 8.380 nan 0.000 0.547 111 G N -2.247 106.203 108.800 -0.584 0.000 2.162 111 G HA2 -0.326 3.646 3.960 0.020 0.000 0.260 111 G HA3 -0.326 3.646 3.960 0.020 0.000 0.260 111 G C 0.133 175.115 174.900 0.136 0.000 0.976 111 G CA 0.858 45.820 45.100 -0.229 0.000 0.655 111 G HN 0.532 nan 8.290 nan 0.000 0.533 112 T N 3.272 117.867 114.554 0.070 0.000 2.771 112 T HA 0.578 4.940 4.350 0.020 0.000 0.281 112 T C -2.394 172.217 174.700 -0.148 0.000 0.982 112 T CA -0.972 61.137 62.100 0.015 0.000 0.978 112 T CB 2.721 71.554 68.868 -0.058 0.000 0.930 112 T HN 0.139 nan 8.240 nan 0.000 0.447 113 P HA 0.265 nan 4.420 nan 0.000 0.281 113 P C -0.335 176.648 177.300 -0.527 0.000 1.252 113 P CA -0.408 62.055 63.100 -1.061 0.000 0.778 113 P CB 0.750 31.645 31.700 -1.343 0.000 0.895 114 L N 2.712 123.675 121.223 -0.434 0.000 2.469 114 L HA 0.314 4.666 4.340 0.020 0.000 0.253 114 L C 0.722 177.472 176.870 -0.200 0.000 1.143 114 L CA -1.339 53.369 54.840 -0.221 0.000 0.804 114 L CB 0.415 42.410 42.059 -0.106 0.000 1.214 114 L HN 0.105 nan 8.230 nan 0.000 0.476 115 V N 1.303 121.150 119.914 -0.112 0.000 2.540 115 V HA -0.033 4.099 4.120 0.020 0.000 0.297 115 V C 0.560 176.624 176.094 -0.049 0.000 1.024 115 V CA -0.092 62.158 62.300 -0.082 0.000 1.105 115 V CB 0.073 31.867 31.823 -0.050 0.000 0.938 115 V HN 0.597 nan 8.190 nan 0.000 0.482 116 K N 4.770 125.133 120.400 -0.061 0.000 2.448 116 K HA 0.223 4.555 4.320 0.020 0.000 0.278 116 K C -0.012 176.595 176.600 0.013 0.000 1.009 116 K CA -0.037 56.234 56.287 -0.026 0.000 0.995 116 K CB 0.408 32.884 32.500 -0.039 0.000 0.917 116 K HN 0.510 nan 8.250 nan 0.000 0.481 117 K N 0.559 120.988 120.400 0.050 0.000 2.378 117 K HA 0.579 4.912 4.320 0.020 0.000 0.244 117 K C -0.281 176.371 176.600 0.085 0.000 1.039 117 K CA -0.978 55.347 56.287 0.064 0.000 0.863 117 K CB 2.119 34.669 32.500 0.083 0.000 1.326 117 K HN 0.762 nan 8.250 nan 0.000 0.460 118 G N 0.739 109.595 108.800 0.093 0.000 2.638 118 G HA2 0.718 4.690 3.960 0.020 0.000 0.302 118 G HA3 0.718 4.690 3.960 0.020 0.000 0.302 118 G C -1.241 173.755 174.900 0.160 0.000 1.365 118 G CA -0.712 44.466 45.100 0.130 0.000 0.987 118 G HN 0.519 nan 8.290 nan 0.000 0.495 119 L N -1.022 120.357 121.223 0.261 0.000 2.653 119 L HA 0.747 5.099 4.340 0.020 0.000 0.257 119 L C 0.181 177.277 176.870 0.377 0.000 0.969 119 L CA -1.347 53.644 54.840 0.252 0.000 0.869 119 L CB 1.891 44.045 42.059 0.159 0.000 1.439 119 L HN 0.619 nan 8.230 nan 0.000 0.414 120 R N 0.974 121.635 120.500 0.268 0.000 3.322 120 R HA -0.192 4.160 4.340 0.020 0.000 0.253 120 R C -0.153 176.429 176.300 0.469 0.000 0.987 120 R CA 1.006 57.254 56.100 0.246 0.000 0.666 120 R CB -1.209 29.082 30.300 -0.015 0.000 1.072 120 R HN 0.915 nan 8.270 nan 0.000 0.447 121 Q N 0.289 120.279 119.800 0.317 0.000 2.274 121 Q HA 0.200 4.552 4.340 0.020 0.000 0.280 121 Q C 1.258 177.405 176.000 0.244 0.000 1.047 121 Q CA 1.369 57.309 55.803 0.230 0.000 0.907 121 Q CB 0.449 29.266 28.738 0.132 0.000 1.171 121 Q HN 0.517 nan 8.270 nan 0.000 0.381 122 G N 3.137 112.081 108.800 0.241 0.000 2.176 122 G HA2 -0.343 3.629 3.960 0.020 0.000 0.253 122 G HA3 -0.343 3.629 3.960 0.020 0.000 0.253 122 G C -0.469 174.696 174.900 0.442 0.000 0.979 122 G CA 0.227 45.494 45.100 0.278 0.000 0.641 122 G HN 0.700 nan 8.290 nan 0.000 0.530 123 Y N 0.492 121.037 120.300 0.407 0.000 2.301 123 Y HA 0.641 5.203 4.550 0.020 0.000 0.328 123 Y C -0.394 175.949 175.900 0.739 0.000 1.242 123 Y CA -1.197 57.182 58.100 0.464 0.000 1.323 123 Y CB 0.474 39.132 38.460 0.330 0.000 1.266 123 Y HN -0.002 nan 8.280 nan 0.000 0.527 124 F N 5.010 124.698 119.950 -0.437 0.000 2.426 124 F HA 0.324 4.863 4.527 0.020 0.000 0.348 124 F C -0.244 175.233 175.800 -0.539 0.000 1.124 124 F CA -1.386 56.466 58.000 -0.247 0.000 1.008 124 F CB 1.071 39.966 39.000 -0.174 0.000 1.139 124 F HN 0.343 nan 8.300 nan 0.000 0.452 125 V N 3.821 123.765 119.914 0.050 0.000 2.572 125 V HA 0.269 4.401 4.120 0.020 0.000 0.291 125 V C 0.371 176.533 176.094 0.113 0.000 1.039 125 V CA -0.547 61.797 62.300 0.073 0.000 1.055 125 V CB 0.439 32.272 31.823 0.016 0.000 0.969 125 V HN 0.616 nan 8.190 nan 0.000 0.482 126 E N 4.292 124.587 120.200 0.158 0.000 2.398 126 E HA 0.392 4.754 4.350 0.020 0.000 0.263 126 E C 0.553 177.289 176.600 0.226 0.000 1.046 126 E CA 0.536 57.031 56.400 0.159 0.000 0.908 126 E CB 1.156 30.936 29.700 0.135 0.000 0.963 126 E HN 1.056 nan 8.360 nan 0.000 0.431 127 A N 2.255 125.168 122.820 0.156 0.000 2.280 127 A HA 0.129 4.461 4.320 0.020 0.000 0.268 127 A C 0.075 177.714 177.584 0.091 0.000 1.111 127 A CA -0.169 51.953 52.037 0.143 0.000 0.814 127 A CB 0.144 19.209 19.000 0.108 0.000 1.093 127 A HN 0.728 nan 8.150 nan 0.000 0.498 128 Q N -1.475 118.366 119.800 0.068 0.000 2.457 128 Q HA -0.116 4.236 4.340 0.020 0.000 0.333 128 Q C -2.353 173.678 176.000 0.052 0.000 1.448 128 Q CA 0.479 56.314 55.803 0.053 0.000 0.891 128 Q CB -1.727 27.043 28.738 0.052 0.000 1.142 128 Q HN 0.694 nan 8.270 nan 0.000 0.375 129 P HA 0.197 nan 4.420 nan 0.000 0.279 129 P C -0.485 176.676 177.300 -0.232 0.000 1.252 129 P CA -0.220 62.662 63.100 -0.364 0.000 0.811 129 P CB 0.942 31.888 31.700 -1.256 0.000 1.035 130 K N 2.269 122.489 120.400 -0.300 0.000 2.263 130 K HA 0.472 4.804 4.320 0.020 0.000 0.272 130 K C -0.132 176.275 176.600 -0.322 0.000 1.033 130 K CA -0.568 55.488 56.287 -0.384 0.000 0.884 130 K CB 0.905 33.041 32.500 -0.607 0.000 1.107 130 K HN 0.489 nan 8.250 nan 0.000 0.460 131 I N 3.465 123.871 120.570 -0.272 0.000 2.354 131 I HA 0.240 4.422 4.170 0.020 0.000 0.292 131 I C 0.037 176.008 176.117 -0.243 0.000 0.989 131 I CA -1.158 59.956 61.300 -0.310 0.000 1.188 131 I CB 1.702 39.550 38.000 -0.254 0.000 1.342 131 I HN 0.219 nan 8.210 nan 0.000 0.457 132 V N 5.405 125.144 119.914 -0.291 0.000 2.735 132 V HA 0.638 4.770 4.120 0.020 0.000 0.310 132 V C -1.209 174.725 176.094 -0.267 0.000 1.061 132 V CA -0.742 61.449 62.300 -0.181 0.000 0.913 132 V CB 2.040 33.811 31.823 -0.087 0.000 1.005 132 V HN 0.481 nan 8.190 nan 0.000 0.428 133 L N 4.691 125.804 121.223 -0.183 0.000 2.317 133 L HA 0.962 5.314 4.340 0.020 0.000 0.281 133 L C 1.077 177.699 176.870 -0.413 0.000 1.024 133 L CA 1.322 56.015 54.840 -0.245 0.000 0.810 133 L CB 1.286 43.330 42.059 -0.025 0.000 1.240 133 L HN 1.270 nan 8.230 nan 0.000 0.427 134 G N 1.454 109.816 108.800 -0.731 0.000 2.232 134 G HA2 -0.150 3.822 3.960 0.020 0.000 0.226 134 G HA3 -0.150 3.822 3.960 0.020 0.000 0.226 134 G C 0.207 174.852 174.900 -0.426 0.000 0.996 134 G CA -0.266 44.282 45.100 -0.919 0.000 0.626 134 G HN 0.464 nan 8.290 nan 0.000 0.509 135 Q N -0.289 119.268 119.800 -0.405 0.000 2.456 135 Q HA 0.538 4.890 4.340 0.020 0.000 0.284 135 Q C -1.326 174.555 176.000 -0.198 0.000 1.061 135 Q CA -0.771 54.786 55.803 -0.410 0.000 0.799 135 Q CB 1.758 29.830 28.738 -1.110 0.000 1.445 135 Q HN 0.271 nan 8.270 nan 0.000 0.411 136 E N 1.726 121.920 120.200 -0.011 0.000 2.146 136 E HA 0.206 4.568 4.350 0.020 0.000 0.282 136 E C -0.939 175.786 176.600 0.209 0.000 0.989 136 E CA -0.288 56.165 56.400 0.089 0.000 0.799 136 E CB 1.016 30.790 29.700 0.123 0.000 1.088 136 E HN 0.414 nan 8.360 nan 0.000 0.397 137 Q N 2.486 122.384 119.800 0.162 0.000 2.293 137 Q HA 0.121 4.473 4.340 0.020 0.000 0.251 137 Q C -0.194 175.816 176.000 0.017 0.000 0.930 137 Q CA -0.093 55.788 55.803 0.131 0.000 0.893 137 Q CB 0.992 29.766 28.738 0.061 0.000 1.215 137 Q HN 0.385 nan 8.270 nan 0.000 0.425 138 D N -0.266 120.111 120.400 -0.038 0.000 2.479 138 D HA 0.046 4.698 4.640 0.020 0.000 0.216 138 D C 0.201 176.470 176.300 -0.053 0.000 1.110 138 D CA 0.425 54.395 54.000 -0.049 0.000 0.841 138 D CB 0.715 41.486 40.800 -0.049 0.000 1.040 138 D HN 0.472 nan 8.370 nan 0.000 0.505 139 S N -0.938 114.712 115.700 -0.084 0.000 2.806 139 S HA 0.330 4.812 4.470 0.020 0.000 0.315 139 S C -0.549 174.051 174.600 0.000 0.000 1.127 139 S CA -0.739 57.432 58.200 -0.049 0.000 0.918 139 S CB 1.255 64.398 63.200 -0.094 0.000 1.240 139 S HN -0.017 nan 8.310 nan 0.000 0.552 140 Y N 1.486 121.726 120.300 -0.101 0.000 2.576 140 Y HA 0.440 5.003 4.550 0.021 0.000 0.348 140 Y C 1.371 177.206 175.900 -0.109 0.000 1.212 140 Y CA 0.408 58.454 58.100 -0.090 0.000 1.683 140 Y CB -0.729 37.689 38.460 -0.069 0.000 1.484 140 Y HN 1.224 nan 8.280 nan 0.000 0.477 141 G N 2.304 110.923 108.800 -0.302 0.000 2.176 141 G HA2 -0.121 3.851 3.960 0.020 0.000 0.232 141 G HA3 -0.121 3.851 3.960 0.020 0.000 0.232 141 G C 0.357 175.037 174.900 -0.366 0.000 0.986 141 G CA -0.113 44.801 45.100 -0.311 0.000 0.643 141 G HN 1.267 nan 8.290 nan 0.000 0.522 142 G N -1.269 107.216 108.800 -0.526 0.000 2.793 142 G HA2 0.611 4.583 3.960 0.020 0.000 0.248 142 G HA3 0.611 4.583 3.960 0.020 0.000 0.248 142 G C -0.068 174.299 174.900 -0.888 0.000 1.198 142 G CA 0.408 44.850 45.100 -1.098 0.000 0.865 142 G HN 0.955 nan 8.290 nan 0.000 0.534 143 K N 0.046 120.038 120.400 -0.680 0.000 3.419 143 K HA -0.155 4.178 4.320 0.020 0.000 0.272 143 K C -0.593 175.866 176.600 -0.234 0.000 0.973 143 K CA 0.178 56.256 56.287 -0.348 0.000 0.749 143 K CB -1.244 31.143 32.500 -0.189 0.000 1.403 143 K HN 0.198 nan 8.250 nan 0.000 0.456 144 F N 0.628 120.534 119.950 -0.074 0.000 2.399 144 F HA 0.282 4.823 4.527 0.022 0.000 0.313 144 F C 1.117 176.898 175.800 -0.031 0.000 1.202 144 F CA -0.794 57.165 58.000 -0.068 0.000 1.192 144 F CB 0.439 39.386 39.000 -0.089 0.000 1.256 144 F HN 0.089 nan 8.300 nan 0.000 0.558 145 D N 0.209 120.734 120.400 0.209 0.000 2.686 145 D HA 0.201 4.853 4.640 0.020 0.000 0.249 145 D C 0.861 177.219 176.300 0.097 0.000 1.260 145 D CA -0.483 53.587 54.000 0.118 0.000 0.910 145 D CB 1.208 42.063 40.800 0.093 0.000 1.323 145 D HN 0.481 nan 8.370 nan 0.000 0.561 146 R N 1.701 122.248 120.500 0.079 0.000 2.119 146 R HA -0.162 4.190 4.340 0.020 0.000 0.246 146 R C 1.507 177.836 176.300 0.049 0.000 1.146 146 R CA 2.040 58.175 56.100 0.057 0.000 0.962 146 R CB 0.003 30.333 30.300 0.049 0.000 0.863 146 R HN 0.470 nan 8.270 nan 0.000 0.442 147 S N -0.826 114.909 115.700 0.058 0.000 2.607 147 S HA -0.031 4.451 4.470 0.020 0.000 0.224 147 S C 1.222 175.876 174.600 0.090 0.000 0.969 147 S CA 0.390 58.627 58.200 0.061 0.000 0.927 147 S CB 0.347 63.582 63.200 0.057 0.000 0.772 147 S HN 0.426 nan 8.310 nan 0.000 0.533 148 Q N 1.403 121.268 119.800 0.107 0.000 2.189 148 Q HA 0.215 4.567 4.340 0.020 0.000 0.223 148 Q C 0.066 176.144 176.000 0.130 0.000 0.828 148 Q CA -0.093 55.806 55.803 0.160 0.000 0.967 148 Q CB 0.978 29.848 28.738 0.220 0.000 1.139 148 Q HN 0.683 nan 8.270 nan 0.000 0.497 149 S N 0.170 115.906 115.700 0.060 0.000 2.560 149 S HA 0.131 4.613 4.470 0.020 0.000 0.284 149 S C -0.309 174.283 174.600 -0.013 0.000 1.327 149 S CA -0.600 57.598 58.200 -0.003 0.000 1.055 149 S CB 0.427 63.607 63.200 -0.034 0.000 0.868 149 S HN 0.226 nan 8.310 nan 0.000 0.506 150 F N 3.556 123.366 119.950 -0.233 0.000 2.424 150 F HA 0.532 5.073 4.527 0.022 0.000 0.356 150 F C -0.608 175.003 175.800 -0.316 0.000 1.110 150 F CA -0.693 57.103 58.000 -0.340 0.000 1.161 150 F CB 0.614 39.372 39.000 -0.403 0.000 1.115 150 F HN 0.452 nan 8.300 nan 0.000 0.507 151 V N 6.871 126.204 119.914 -0.969 0.000 2.409 151 V HA 0.884 5.016 4.120 0.020 0.000 0.291 151 V C 0.253 175.738 176.094 -1.015 0.000 1.020 151 V CA 0.215 62.107 62.300 -0.679 0.000 0.848 151 V CB 0.467 32.049 31.823 -0.401 0.000 0.990 151 V HN 1.188 nan 8.190 nan 0.000 0.430 152 G N 4.979 113.440 108.800 -0.565 0.000 2.292 152 G HA2 0.118 4.090 3.960 0.020 0.000 0.194 152 G HA3 0.118 4.090 3.960 0.020 0.000 0.194 152 G C -1.256 173.777 174.900 0.222 0.000 1.329 152 G CA -0.666 44.211 45.100 -0.371 0.000 1.100 152 G HN 0.564 nan 8.290 nan 0.000 0.470 153 E N -0.468 119.980 120.200 0.413 0.000 2.248 153 E HA 0.671 5.033 4.350 0.020 0.000 0.267 153 E C -1.094 175.950 176.600 0.739 0.000 0.877 153 E CA -0.570 56.195 56.400 0.609 0.000 0.759 153 E CB 2.728 32.784 29.700 0.592 0.000 1.182 153 E HN 0.441 nan 8.360 nan 0.000 0.418 154 I N 1.787 122.755 120.570 0.663 0.000 2.498 154 I HA 0.580 4.762 4.170 0.020 0.000 0.290 154 I C 0.107 176.390 176.117 0.277 0.000 1.032 154 I CA -0.465 61.110 61.300 0.458 0.000 1.073 154 I CB 2.081 40.252 38.000 0.286 0.000 1.251 154 I HN 0.602 nan 8.210 nan 0.000 0.426 155 G N 2.214 111.031 108.800 0.029 0.000 2.766 155 G HA2 0.428 4.400 3.960 0.020 0.000 0.288 155 G HA3 0.428 4.400 3.960 0.020 0.000 0.288 155 G C -0.954 173.349 174.900 -0.996 0.000 1.408 155 G CA -0.446 44.300 45.100 -0.590 0.000 0.852 155 G HN 0.551 nan 8.290 nan 0.000 0.487 156 D N -0.818 118.525 120.400 -1.762 0.000 2.708 156 D HA -0.141 4.511 4.640 0.020 0.000 0.236 156 D C 0.223 176.159 176.300 -0.607 0.000 1.146 156 D CA 0.499 53.907 54.000 -0.987 0.000 0.662 156 D CB -0.497 40.208 40.800 -0.160 0.000 1.059 156 D HN 0.237 nan 8.370 nan 0.000 0.428 157 L N 0.942 121.592 121.223 -0.956 0.000 2.313 157 L HA 0.330 4.682 4.340 0.020 0.000 0.282 157 L C -0.596 176.034 176.870 -0.399 0.000 1.092 157 L CA 0.022 54.699 54.840 -0.273 0.000 0.831 157 L CB -0.112 41.934 42.059 -0.022 0.000 1.159 157 L HN 0.008 nan 8.230 nan 0.000 0.442 158 Y N 5.101 125.394 120.300 -0.013 0.000 2.524 158 Y HA 0.589 5.151 4.550 0.020 0.000 0.347 158 Y C 0.015 175.670 175.900 -0.408 0.000 1.005 158 Y CA -0.689 57.219 58.100 -0.319 0.000 1.025 158 Y CB 2.142 40.226 38.460 -0.628 0.000 1.275 158 Y HN 0.551 nan 8.280 nan 0.000 0.460 159 M N 3.378 122.760 119.600 -0.363 0.000 2.271 159 M HA 0.407 4.899 4.480 0.020 0.000 0.285 159 M C -2.109 174.091 176.300 -0.166 0.000 1.059 159 M CA -0.326 54.904 55.300 -0.118 0.000 0.940 159 M CB 1.829 34.457 32.600 0.046 0.000 1.636 159 M HN 0.697 nan 8.290 nan 0.000 0.460 160 W N 2.713 124.123 121.300 0.184 0.000 2.639 160 W HA 0.288 4.960 4.660 0.020 0.000 0.347 160 W C 0.323 176.940 176.519 0.164 0.000 1.067 160 W CA -0.445 56.986 57.345 0.144 0.000 1.218 160 W CB 1.304 30.818 29.460 0.089 0.000 1.393 160 W HN 0.659 nan 8.180 nan 0.000 0.557 161 D N -0.078 120.529 120.400 0.346 0.000 2.352 161 D HA -0.009 4.643 4.640 0.020 0.000 0.236 161 D C 0.224 176.638 176.300 0.190 0.000 1.148 161 D CA 0.117 54.269 54.000 0.253 0.000 0.844 161 D CB -0.087 40.821 40.800 0.180 0.000 0.933 161 D HN 0.148 nan 8.370 nan 0.000 0.507 162 S N -1.619 114.198 115.700 0.195 0.000 2.661 162 S HA 0.575 5.057 4.470 0.020 0.000 0.285 162 S C -0.552 174.047 174.600 -0.002 0.000 1.138 162 S CA -0.933 57.305 58.200 0.064 0.000 0.855 162 S CB 1.819 65.035 63.200 0.027 0.000 1.136 162 S HN -0.088 nan 8.310 nan 0.000 0.484 163 V N 2.187 122.049 119.914 -0.086 0.000 2.408 163 V HA 0.311 4.443 4.120 0.020 0.000 0.267 163 V C -0.429 175.552 176.094 -0.188 0.000 1.047 163 V CA -0.510 61.704 62.300 -0.143 0.000 0.937 163 V CB 0.384 32.116 31.823 -0.152 0.000 0.999 163 V HN 0.713 nan 8.190 nan 0.000 0.472 164 L N 9.924 130.987 121.223 -0.267 0.000 2.367 164 L HA 0.372 4.724 4.340 0.020 0.000 0.275 164 L C -1.614 175.066 176.870 -0.318 0.000 1.129 164 L CA -0.941 53.667 54.840 -0.386 0.000 0.839 164 L CB 0.600 42.300 42.059 -0.599 0.000 1.133 164 L HN 0.463 nan 8.230 nan 0.000 0.453 165 P HA 0.212 nan 4.420 nan 0.000 0.274 165 P C -2.335 174.760 177.300 -0.341 0.000 1.246 165 P CA -1.520 61.442 63.100 -0.229 0.000 0.795 165 P CB 0.182 31.777 31.700 -0.176 0.000 1.006 166 P HA -0.209 nan 4.420 nan 0.000 0.216 166 P C 1.190 178.254 177.300 -0.393 0.000 1.153 166 P CA 1.771 64.590 63.100 -0.468 0.000 0.858 166 P CB -0.093 31.536 31.700 -0.117 0.000 0.789 167 E N -0.833 119.220 120.200 -0.244 0.000 2.110 167 E HA -0.174 4.188 4.350 0.020 0.000 0.193 167 E C 1.759 178.217 176.600 -0.235 0.000 0.988 167 E CA 1.155 57.440 56.400 -0.193 0.000 0.804 167 E CB -0.981 28.637 29.700 -0.137 0.000 0.745 167 E HN 0.274 nan 8.360 nan 0.000 0.458 168 N N 0.311 118.832 118.700 -0.298 0.000 2.270 168 N HA -0.050 4.702 4.740 0.020 0.000 0.181 168 N C 1.549 176.821 175.510 -0.396 0.000 1.016 168 N CA 0.689 53.531 53.050 -0.346 0.000 0.870 168 N CB -0.033 38.199 38.487 -0.424 0.000 0.979 168 N HN 0.138 nan 8.380 nan 0.000 0.431 169 I N 0.968 121.244 120.570 -0.490 0.000 2.226 169 I HA -0.174 4.008 4.170 0.020 0.000 0.245 169 I C 2.096 178.040 176.117 -0.289 0.000 1.100 169 I CA 0.816 61.812 61.300 -0.506 0.000 1.374 169 I CB -0.889 36.511 38.000 -0.999 0.000 1.057 169 I HN 0.114 nan 8.210 nan 0.000 0.413 170 L N 0.051 121.109 121.223 -0.275 0.000 2.046 170 L HA -0.191 4.162 4.340 0.020 0.000 0.208 170 L C 2.678 179.505 176.870 -0.073 0.000 1.077 170 L CA 1.070 55.852 54.840 -0.097 0.000 0.747 170 L CB -0.507 41.502 42.059 -0.084 0.000 0.896 170 L HN 0.157 nan 8.230 nan 0.000 0.432 171 S N -0.233 115.389 115.700 -0.131 0.000 2.370 171 S HA -0.195 4.287 4.470 0.020 0.000 0.226 171 S C 2.154 176.681 174.600 -0.123 0.000 1.033 171 S CA 1.280 59.406 58.200 -0.124 0.000 1.011 171 S CB -0.246 62.874 63.200 -0.134 0.000 0.852 171 S HN 0.516 nan 8.310 nan 0.000 0.457 172 A N 0.374 123.130 122.820 -0.107 0.000 1.898 172 A HA -0.093 4.239 4.320 0.020 0.000 0.216 172 A C 1.961 179.439 177.584 -0.177 0.000 1.181 172 A CA 1.506 53.519 52.037 -0.041 0.000 0.620 172 A CB -0.929 18.151 19.000 0.133 0.000 0.819 172 A HN 0.587 nan 8.150 nan 0.000 0.442 173 Y N 0.715 120.755 120.300 -0.432 0.000 2.181 173 Y HA -0.214 4.348 4.550 0.020 0.000 0.288 173 Y C 2.297 177.958 175.900 -0.398 0.000 1.146 173 Y CA 2.204 59.851 58.100 -0.755 0.000 1.164 173 Y CB -0.571 37.652 38.460 -0.394 0.000 0.982 173 Y HN 0.443 nan 8.280 nan 0.000 0.515 174 Q N -0.614 118.947 119.800 -0.398 0.000 2.364 174 Q HA 0.071 4.423 4.340 0.020 0.000 0.207 174 Q C 1.357 177.182 176.000 -0.293 0.000 0.970 174 Q CA 0.962 56.530 55.803 -0.391 0.000 0.888 174 Q CB -0.080 28.532 28.738 -0.210 0.000 0.951 174 Q HN 0.743 nan 8.270 nan 0.000 0.469 175 G N 0.739 109.398 108.800 -0.234 0.000 2.148 175 G HA2 -0.196 3.776 3.960 0.020 0.000 0.203 175 G HA3 -0.196 3.776 3.960 0.020 0.000 0.203 175 G C 0.266 175.107 174.900 -0.098 0.000 0.993 175 G CA 0.228 45.239 45.100 -0.149 0.000 0.661 175 G HN 0.320 nan 8.290 nan 0.000 0.518 176 T N -0.229 114.260 114.554 -0.108 0.000 3.514 176 T HA 0.614 4.976 4.350 0.020 0.000 0.259 176 T C -2.150 172.490 174.700 -0.100 0.000 1.466 176 T CA -1.246 60.803 62.100 -0.086 0.000 1.562 176 T CB 2.308 71.132 68.868 -0.074 0.000 0.924 176 T HN 0.265 nan 8.240 nan 0.000 0.678 177 P HA 0.347 nan 4.420 nan 0.000 0.274 177 P C -0.099 177.164 177.300 -0.063 0.000 1.231 177 P CA -0.678 62.335 63.100 -0.145 0.000 0.790 177 P CB 1.013 32.452 31.700 -0.435 0.000 0.951 178 L N 4.238 125.500 121.223 0.066 0.000 2.439 178 L HA 0.242 4.594 4.340 0.020 0.000 0.269 178 L C -1.829 175.227 176.870 0.310 0.000 1.179 178 L CA -1.255 53.670 54.840 0.142 0.000 0.828 178 L CB -0.846 41.256 42.059 0.071 0.000 1.106 178 L HN 0.314 nan 8.230 nan 0.000 0.467 179 P HA 0.068 nan 4.420 nan 0.000 0.263 179 P C -1.246 176.192 177.300 0.230 0.000 1.175 179 P CA 0.104 63.306 63.100 0.170 0.000 0.761 179 P CB 0.525 32.296 31.700 0.120 0.000 0.794 180 A N 3.068 125.879 122.820 -0.015 0.000 2.342 180 A HA 0.417 4.749 4.320 0.020 0.000 0.323 180 A C 0.832 178.346 177.584 -0.117 0.000 1.125 180 A CA -0.523 51.285 52.037 -0.381 0.000 0.785 180 A CB 0.639 19.073 19.000 -0.943 0.000 1.221 180 A HN 0.590 nan 8.150 nan 0.000 0.463 181 N N 1.995 120.673 118.700 -0.036 0.000 2.325 181 N HA 0.043 4.795 4.740 0.020 0.000 0.182 181 N C 0.769 176.310 175.510 0.052 0.000 1.088 181 N CA 0.677 53.755 53.050 0.046 0.000 0.879 181 N CB -0.178 38.369 38.487 0.101 0.000 0.983 181 N HN 0.597 nan 8.380 nan 0.000 0.471 182 I N -0.730 119.861 120.570 0.036 0.000 2.681 182 I HA 0.121 4.303 4.170 0.020 0.000 0.247 182 I C -0.241 175.917 176.117 0.068 0.000 1.091 182 I CA 0.400 61.748 61.300 0.080 0.000 1.442 182 I CB 0.125 38.201 38.000 0.126 0.000 1.219 182 I HN -0.031 nan 8.210 nan 0.000 0.451 183 L N 0.817 122.055 121.223 0.024 0.000 2.408 183 L HA 0.484 4.836 4.340 0.020 0.000 0.268 183 L C -1.023 175.823 176.870 -0.039 0.000 0.986 183 L CA -0.260 54.605 54.840 0.041 0.000 0.820 183 L CB 1.592 43.721 42.059 0.117 0.000 1.303 183 L HN 0.037 nan 8.230 nan 0.000 0.411 184 D N 1.747 122.137 120.400 -0.017 0.000 2.855 184 D HA 0.051 4.703 4.640 0.020 0.000 0.241 184 D C 0.262 176.517 176.300 -0.077 0.000 1.277 184 D CA -0.384 53.602 54.000 -0.023 0.000 0.918 184 D CB 1.432 42.261 40.800 0.047 0.000 1.462 184 D HN 0.622 nan 8.370 nan 0.000 0.559 185 W N 3.130 124.058 121.300 -0.619 0.000 2.364 185 W HA -0.151 4.518 4.660 0.016 0.000 0.281 185 W C 1.193 177.594 176.519 -0.198 0.000 1.219 185 W CA 0.861 57.916 57.345 -0.483 0.000 1.220 185 W CB 0.500 29.500 29.460 -0.766 0.000 1.127 185 W HN 0.596 nan 8.180 nan 0.000 0.556 186 Q N -0.777 119.044 119.800 0.035 0.000 2.432 186 Q HA 0.078 4.430 4.340 0.020 0.000 0.205 186 Q C 0.472 176.394 176.000 -0.129 0.000 0.945 186 Q CA 0.698 56.496 55.803 -0.010 0.000 0.924 186 Q CB 0.306 29.103 28.738 0.098 0.000 1.016 186 Q HN 0.072 nan 8.270 nan 0.000 0.503 187 A N 0.786 123.503 122.820 -0.173 0.000 3.409 187 A HA 0.374 4.706 4.320 0.020 0.000 0.282 187 A C -1.365 176.149 177.584 -0.117 0.000 1.064 187 A CA -0.485 51.353 52.037 -0.332 0.000 0.889 187 A CB 0.254 18.849 19.000 -0.675 0.000 1.251 187 A HN 0.174 nan 8.150 nan 0.000 0.538 188 L N 0.787 121.985 121.223 -0.042 0.000 2.295 188 L HA 0.550 4.902 4.340 0.020 0.000 0.285 188 L C -0.579 176.399 176.870 0.180 0.000 1.035 188 L CA -0.225 54.644 54.840 0.047 0.000 0.806 188 L CB 1.268 43.283 42.059 -0.073 0.000 1.214 188 L HN 0.494 nan 8.230 nan 0.000 0.426 189 N N 4.364 123.160 118.700 0.160 0.000 2.457 189 N HA 0.484 5.236 4.740 0.020 0.000 0.250 189 N C -1.589 174.007 175.510 0.143 0.000 0.982 189 N CA -0.325 52.785 53.050 0.100 0.000 0.941 189 N CB 0.780 39.301 38.487 0.056 0.000 1.120 189 N HN 0.508 nan 8.380 nan 0.000 0.505 190 Y N -1.044 119.265 120.300 0.015 0.000 2.581 190 Y HA 0.658 5.220 4.550 0.021 0.000 0.345 190 Y C -1.017 174.864 175.900 -0.032 0.000 1.036 190 Y CA -1.270 56.834 58.100 0.007 0.000 1.042 190 Y CB 1.468 39.979 38.460 0.086 0.000 1.289 190 Y HN 0.227 nan 8.280 nan 0.000 0.471 191 E N 2.814 123.032 120.200 0.031 0.000 2.218 191 E HA 0.451 4.813 4.350 0.020 0.000 0.263 191 E C -1.330 175.240 176.600 -0.050 0.000 0.879 191 E CA -0.648 55.713 56.400 -0.064 0.000 0.762 191 E CB 2.530 32.183 29.700 -0.079 0.000 1.166 191 E HN 0.619 nan 8.360 nan 0.000 0.415 192 I N 3.561 124.118 120.570 -0.022 0.000 2.371 192 I HA 0.263 4.445 4.170 0.020 0.000 0.290 192 I C 0.052 176.085 176.117 -0.140 0.000 1.028 192 I CA -0.400 60.845 61.300 -0.092 0.000 1.345 192 I CB 0.424 38.430 38.000 0.010 0.000 1.407 192 I HN 0.220 nan 8.210 nan 0.000 0.501 193 R N 4.686 125.033 120.500 -0.256 0.000 2.561 193 R HA 0.628 4.980 4.340 0.020 0.000 0.297 193 R C 0.196 176.444 176.300 -0.086 0.000 0.969 193 R CA -0.294 55.685 56.100 -0.201 0.000 0.879 193 R CB 1.659 31.752 30.300 -0.346 0.000 1.178 193 R HN 0.902 nan 8.270 nan 0.000 0.445 194 G N 2.104 110.916 108.800 0.021 0.000 2.525 194 G HA2 -0.357 3.615 3.960 0.020 0.000 0.248 194 G HA3 -0.357 3.615 3.960 0.020 0.000 0.248 194 G C -1.134 173.856 174.900 0.149 0.000 1.238 194 G CA -0.093 45.065 45.100 0.096 0.000 0.926 194 G HN 0.521 nan 8.290 nan 0.000 0.574 195 Y N 1.630 121.942 120.300 0.020 0.000 2.691 195 Y HA 0.574 5.130 4.550 0.011 0.000 0.338 195 Y C 0.246 176.140 175.900 -0.010 0.000 1.148 195 Y CA -1.070 57.036 58.100 0.011 0.000 1.430 195 Y CB -0.000 38.475 38.460 0.026 0.000 1.303 195 Y HN 0.598 nan 8.280 nan 0.000 0.499 196 V N 6.825 126.710 119.914 -0.047 0.000 2.686 196 V HA 0.473 4.605 4.120 0.020 0.000 0.306 196 V C -0.559 175.443 176.094 -0.154 0.000 1.065 196 V CA -0.966 61.169 62.300 -0.276 0.000 0.894 196 V CB 2.207 33.792 31.823 -0.397 0.000 1.004 196 V HN 0.308 nan 8.190 nan 0.000 0.424 197 I N 4.756 125.214 120.570 -0.186 0.000 2.509 197 I HA 0.512 4.694 4.170 0.020 0.000 0.293 197 I C -0.263 175.848 176.117 -0.010 0.000 1.020 197 I CA -0.642 60.626 61.300 -0.053 0.000 1.088 197 I CB 2.133 40.100 38.000 -0.054 0.000 1.267 197 I HN 0.498 nan 8.210 nan 0.000 0.430 198 I N 6.336 126.919 120.570 0.022 0.000 2.371 198 I HA 0.248 4.430 4.170 0.020 0.000 0.290 198 I C 0.380 176.487 176.117 -0.018 0.000 1.028 198 I CA -0.002 61.283 61.300 -0.027 0.000 1.345 198 I CB 0.367 38.327 38.000 -0.067 0.000 1.407 198 I HN 0.322 nan 8.210 nan 0.000 0.501 199 K N 7.223 127.614 120.400 -0.014 0.000 2.482 199 K HA 0.523 4.855 4.320 0.020 0.000 0.257 199 K C -2.676 173.924 176.600 0.001 0.000 0.969 199 K CA -1.810 54.483 56.287 0.010 0.000 0.842 199 K CB 2.331 34.858 32.500 0.046 0.000 1.359 199 K HN 0.143 nan 8.250 nan 0.000 0.441 200 P HA 0.003 nan 4.420 nan 0.000 0.267 200 P C -0.267 177.001 177.300 -0.053 0.000 1.200 200 P CA -0.509 62.575 63.100 -0.027 0.000 0.772 200 P CB 0.452 32.139 31.700 -0.020 0.000 0.855 201 L N 4.692 125.835 121.223 -0.132 0.000 2.315 201 L HA 0.105 4.457 4.340 0.020 0.000 0.283 201 L C 0.897 177.580 176.870 -0.312 0.000 1.089 201 L CA 0.315 54.954 54.840 -0.334 0.000 0.833 201 L CB 0.311 42.119 42.059 -0.419 0.000 1.170 201 L HN 0.280 nan 8.230 nan 0.000 0.442 202 V N 2.838 122.563 119.914 -0.316 0.000 3.612 202 V HA 0.159 4.292 4.120 0.020 0.000 0.268 202 V C 0.726 176.795 176.094 -0.042 0.000 1.365 202 V CA 0.066 62.305 62.300 -0.103 0.000 1.044 202 V CB -0.150 31.704 31.823 0.052 0.000 0.820 202 V HN 0.892 nan 8.190 nan 0.000 0.444 203 W N 0.510 121.808 121.300 -0.004 0.000 3.269 203 W HA 0.748 5.415 4.660 0.011 0.000 0.413 203 W C -0.403 176.059 176.519 -0.096 0.000 1.057 203 W CA -0.521 56.774 57.345 -0.085 0.000 1.953 203 W CB -0.582 28.748 29.460 -0.216 0.000 1.053 203 W HN 0.081 nan 8.180 nan 0.000 0.753 204 V N 0.000 119.837 119.914 -0.128 0.000 2.409 204 V HA 0.000 4.132 4.120 0.020 0.000 0.244 204 V CA 0.000 62.231 62.300 -0.115 0.000 1.235 204 V CB 0.000 31.683 31.823 -0.234 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556