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 2a3x_1_E 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 0.000 175.317 175.328 -0.019 0.000 0.993 1 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 1 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 2 T N 2.701 117.125 114.554 -0.216 0.000 2.848 2 T HA 0.140 4.490 4.350 -0.001 0.000 0.285 2 T C -0.554 173.973 174.700 -0.287 0.000 0.995 2 T CA -0.766 61.185 62.100 -0.247 0.000 0.970 2 T CB 1.558 70.388 68.868 -0.063 0.000 0.976 2 T HN 0.447 nan 8.240 nan 0.000 0.441 3 D N 2.428 122.662 120.400 -0.276 0.000 2.357 3 D HA 0.125 4.765 4.640 -0.001 0.000 0.265 3 D C 0.218 176.376 176.300 -0.236 0.000 1.334 3 D CA -0.254 53.620 54.000 -0.211 0.000 0.984 3 D CB 0.331 41.050 40.800 -0.136 0.000 1.077 3 D HN 0.180 nan 8.370 nan 0.000 0.514 4 L N 2.607 123.600 121.223 -0.383 0.000 2.728 4 L HA 0.163 4.502 4.340 -0.001 0.000 0.235 4 L C 0.188 176.988 176.870 -0.117 0.000 1.197 4 L CA 0.094 54.634 54.840 -0.499 0.000 0.992 4 L CB -0.487 40.786 42.059 -1.310 0.000 1.263 4 L HN 0.159 nan 8.230 nan 0.000 0.484 5 S N 0.547 116.247 115.700 -0.000 0.000 2.466 5 S HA 0.454 4.924 4.470 -0.001 0.000 0.286 5 S C 1.282 175.920 174.600 0.063 0.000 1.221 5 S CA 0.248 58.521 58.200 0.122 0.000 1.091 5 S CB 0.148 63.400 63.200 0.087 0.000 0.956 5 S HN 0.601 nan 8.310 nan 0.000 0.501 6 G N 2.589 111.436 108.800 0.078 0.000 2.131 6 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.223 6 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.223 6 G C -0.246 174.645 174.900 -0.015 0.000 0.990 6 G CA -0.268 44.829 45.100 -0.006 0.000 0.671 6 G HN 0.589 nan 8.290 nan 0.000 0.521 7 K N -0.680 119.752 120.400 0.053 0.000 2.435 7 K HA 0.770 5.090 4.320 -0.001 0.000 0.251 7 K C -0.225 176.447 176.600 0.120 0.000 0.954 7 K CA -0.592 55.709 56.287 0.024 0.000 0.820 7 K CB 3.231 35.697 32.500 -0.057 0.000 1.292 7 K HN 0.639 nan 8.250 nan 0.000 0.436 8 V N -1.117 118.838 119.914 0.068 0.000 2.789 8 V HA 0.559 4.678 4.120 -0.001 0.000 0.311 8 V C -0.852 175.305 176.094 0.106 0.000 1.073 8 V CA -1.087 61.301 62.300 0.148 0.000 0.921 8 V CB 1.163 33.119 31.823 0.223 0.000 1.009 8 V HN 0.498 nan 8.190 nan 0.000 0.426 9 F N 2.799 122.865 119.950 0.194 0.000 2.502 9 F HA 0.459 4.986 4.527 -0.001 0.000 0.371 9 F C 0.486 176.189 175.800 -0.163 0.000 1.083 9 F CA -0.244 57.705 58.000 -0.085 0.000 1.174 9 F CB 1.328 40.267 39.000 -0.102 0.000 1.096 9 F HN 0.483 nan 8.300 nan 0.000 0.545 10 V N 7.039 126.912 119.914 -0.069 0.000 2.328 10 V HA 0.405 4.524 4.120 -0.001 0.000 0.278 10 V C -0.874 175.016 176.094 -0.340 0.000 1.021 10 V CA -0.644 61.602 62.300 -0.090 0.000 0.838 10 V CB 0.180 32.001 31.823 -0.004 0.000 0.999 10 V HN 0.458 nan 8.190 nan 0.000 0.447 11 F N 8.921 128.849 119.950 -0.037 0.000 2.377 11 F HA 0.474 5.001 4.527 -0.001 0.000 0.360 11 F C -1.487 174.153 175.800 -0.267 0.000 1.147 11 F CA -2.154 55.750 58.000 -0.160 0.000 1.170 11 F CB 1.130 40.087 39.000 -0.072 0.000 1.339 11 F HN 0.429 nan 8.300 nan 0.000 0.552 12 P HA 0.033 nan 4.420 nan 0.000 0.235 12 P C -0.499 176.704 177.300 -0.160 0.000 1.177 12 P CA 0.499 63.440 63.100 -0.267 0.000 0.785 12 P CB 0.387 31.803 31.700 -0.473 0.000 0.885 13 R N -1.606 118.821 120.500 -0.121 0.000 2.774 13 R HA 0.496 4.836 4.340 -0.001 0.000 0.272 13 R C -0.705 175.574 176.300 -0.035 0.000 1.000 13 R CA -0.924 55.155 56.100 -0.036 0.000 0.906 13 R CB 0.708 31.048 30.300 0.067 0.000 1.227 13 R HN -0.272 nan 8.270 nan 0.000 0.468 14 E N 1.409 121.591 120.200 -0.031 0.000 2.290 14 E HA 0.245 4.594 4.350 -0.001 0.000 0.277 14 E C -1.023 175.585 176.600 0.012 0.000 1.035 14 E CA 0.034 56.416 56.400 -0.030 0.000 0.873 14 E CB 0.796 30.478 29.700 -0.030 0.000 1.029 14 E HN 0.636 nan 8.360 nan 0.000 0.419 15 S N 2.321 118.030 115.700 0.016 0.000 2.596 15 S HA 0.236 4.705 4.470 -0.001 0.000 0.270 15 S C -0.663 173.965 174.600 0.047 0.000 1.155 15 S CA -0.827 57.402 58.200 0.048 0.000 0.827 15 S CB 1.824 65.072 63.200 0.081 0.000 1.130 15 S HN 0.276 nan 8.310 nan 0.000 0.467 16 V N 2.064 122.028 119.914 0.084 0.000 3.214 16 V HA 0.332 4.452 4.120 -0.001 0.000 0.330 16 V C 0.576 176.804 176.094 0.222 0.000 1.403 16 V CA 1.080 63.457 62.300 0.129 0.000 1.143 16 V CB -0.323 31.572 31.823 0.121 0.000 1.098 16 V HN 1.076 nan 8.190 nan 0.000 0.463 17 T N -2.661 112.001 114.554 0.180 0.000 3.098 17 T HA 0.235 4.584 4.350 -0.001 0.000 0.256 17 T C 0.142 175.016 174.700 0.289 0.000 0.921 17 T CA -0.285 61.977 62.100 0.270 0.000 0.916 17 T CB 0.258 69.247 68.868 0.201 0.000 1.246 17 T HN 0.345 nan 8.240 nan 0.000 0.511 18 D N 3.928 124.431 120.400 0.172 0.000 2.339 18 D HA 0.343 4.982 4.640 -0.001 0.000 0.256 18 D C 0.041 176.432 176.300 0.152 0.000 1.214 18 D CA 0.159 54.255 54.000 0.161 0.000 0.877 18 D CB 0.523 41.423 40.800 0.166 0.000 1.111 18 D HN 0.611 nan 8.370 nan 0.000 0.478 19 H N -1.527 117.540 119.070 -0.006 0.000 2.960 19 H HA 0.604 5.160 4.556 -0.001 0.000 0.323 19 H C -1.597 173.734 175.328 0.004 0.000 1.326 19 H CA -1.041 54.973 56.048 -0.057 0.000 1.124 19 H CB 0.605 30.166 29.762 -0.335 0.000 1.853 19 H HN 0.029 nan 8.280 nan 0.000 0.536 20 V N 2.101 122.019 119.914 0.005 0.000 2.483 20 V HA 0.231 4.350 4.120 -0.001 0.000 0.297 20 V C -0.431 175.663 176.094 -0.000 0.000 1.027 20 V CA -1.008 61.206 62.300 -0.145 0.000 0.855 20 V CB 1.424 32.968 31.823 -0.465 0.000 0.995 20 V HN 0.652 nan 8.190 nan 0.000 0.424 21 N N 4.823 123.542 118.700 0.032 0.000 2.419 21 N HA 0.446 5.186 4.740 -0.001 0.000 0.264 21 N C -1.043 174.512 175.510 0.075 0.000 1.031 21 N CA -0.533 52.555 53.050 0.064 0.000 0.951 21 N CB 1.977 40.504 38.487 0.067 0.000 1.101 21 N HN 0.335 nan 8.380 nan 0.000 0.488 22 L N 3.368 124.635 121.223 0.074 0.000 2.282 22 L HA 0.502 4.841 4.340 -0.001 0.000 0.288 22 L C 0.380 177.291 176.870 0.068 0.000 1.033 22 L CA -0.720 54.194 54.840 0.122 0.000 0.807 22 L CB 0.570 42.739 42.059 0.183 0.000 1.209 22 L HN 0.359 nan 8.230 nan 0.000 0.423 23 I N 2.013 122.626 120.570 0.071 0.000 2.353 23 I HA 0.369 4.538 4.170 -0.001 0.000 0.293 23 I C 0.688 176.842 176.117 0.062 0.000 0.992 23 I CA 0.104 61.428 61.300 0.040 0.000 1.268 23 I CB 1.726 39.740 38.000 0.023 0.000 1.387 23 I HN 0.581 nan 8.210 nan 0.000 0.478 24 T N 6.293 120.878 114.554 0.052 0.000 2.841 24 T HA 0.583 4.933 4.350 -0.001 0.000 0.283 24 T C -2.571 172.165 174.700 0.060 0.000 1.000 24 T CA -1.786 60.358 62.100 0.074 0.000 0.977 24 T CB 1.308 70.239 68.868 0.105 0.000 0.979 24 T HN 0.373 nan 8.240 nan 0.000 0.446 25 P HA 0.409 nan 4.420 nan 0.000 0.256 25 P C -1.219 176.123 177.300 0.071 0.000 1.689 25 P CA -0.402 62.731 63.100 0.055 0.000 1.124 25 P CB -0.239 31.489 31.700 0.047 0.000 1.766 26 L N 1.654 122.922 121.223 0.075 0.000 2.573 26 L HA 0.366 4.705 4.340 -0.001 0.000 0.260 26 L C -0.180 176.740 176.870 0.083 0.000 0.997 26 L CA -0.008 54.889 54.840 0.095 0.000 0.890 26 L CB 1.889 44.030 42.059 0.138 0.000 1.179 26 L HN 0.083 nan 8.230 nan 0.000 0.439 27 E N 3.529 123.770 120.200 0.067 0.000 3.858 27 E HA 0.276 4.626 4.350 -0.001 0.000 0.208 27 E C -0.991 175.636 176.600 0.045 0.000 1.041 27 E CA -0.150 56.283 56.400 0.054 0.000 1.368 27 E CB 0.481 30.204 29.700 0.039 0.000 1.176 27 E HN 0.303 nan 8.360 nan 0.000 0.448 28 K N 1.728 122.164 120.400 0.059 0.000 2.463 28 K HA 0.389 4.709 4.320 -0.001 0.000 0.255 28 K C -2.737 173.903 176.600 0.067 0.000 0.942 28 K CA -2.397 53.916 56.287 0.043 0.000 0.814 28 K CB 1.596 34.121 32.500 0.041 0.000 1.122 28 K HN 0.066 nan 8.250 nan 0.000 0.425 29 P HA -0.107 nan 4.420 nan 0.000 0.263 29 P C -0.564 176.814 177.300 0.130 0.000 1.175 29 P CA -0.329 62.816 63.100 0.074 0.000 0.761 29 P CB 0.319 32.017 31.700 -0.003 0.000 0.794 30 L N 3.431 124.772 121.223 0.198 0.000 2.380 30 L HA 0.115 4.454 4.340 -0.001 0.000 0.273 30 L C 1.341 178.450 176.870 0.398 0.000 1.138 30 L CA 0.783 55.782 54.840 0.265 0.000 0.832 30 L CB 0.350 42.542 42.059 0.223 0.000 1.124 30 L HN 0.499 nan 8.230 nan 0.000 0.454 31 Q N 1.856 121.889 119.800 0.389 0.000 2.631 31 Q HA 0.247 4.587 4.340 -0.001 0.000 0.220 31 Q C -0.466 175.697 176.000 0.272 0.000 0.819 31 Q CA 0.009 56.045 55.803 0.388 0.000 0.914 31 Q CB 0.857 29.754 28.738 0.264 0.000 1.248 31 Q HN 0.681 nan 8.270 nan 0.000 0.629 32 N N 0.129 118.980 118.700 0.251 0.000 2.272 32 N HA 0.442 5.182 4.740 -0.001 0.000 0.305 32 N C -1.175 174.557 175.510 0.369 0.000 1.103 32 N CA -0.297 52.862 53.050 0.183 0.000 0.791 32 N CB 1.917 40.440 38.487 0.059 0.000 1.356 32 N HN 0.172 nan 8.380 nan 0.000 0.486 33 F N -1.848 118.225 119.950 0.206 0.000 2.713 33 F HA 0.719 5.246 4.527 -0.001 0.000 0.311 33 F C -1.330 174.581 175.800 0.186 0.000 1.141 33 F CA -0.669 57.458 58.000 0.213 0.000 0.939 33 F CB 1.395 40.526 39.000 0.217 0.000 1.325 33 F HN 0.190 nan 8.300 nan 0.000 0.453 34 T N 3.105 117.929 114.554 0.451 0.000 2.893 34 T HA 0.686 5.035 4.350 -0.001 0.000 0.293 34 T C -1.897 173.191 174.700 0.646 0.000 1.027 34 T CA -0.494 61.820 62.100 0.355 0.000 0.988 34 T CB 1.797 70.767 68.868 0.171 0.000 1.043 34 T HN 0.845 nan 8.240 nan 0.000 0.461 35 L N 2.305 123.804 121.223 0.460 0.000 2.409 35 L HA 0.799 5.138 4.340 -0.001 0.000 0.272 35 L C -1.524 175.482 176.870 0.226 0.000 0.980 35 L CA -0.301 54.739 54.840 0.334 0.000 0.826 35 L CB 1.118 43.289 42.059 0.188 0.000 1.268 35 L HN 0.868 nan 8.230 nan 0.000 0.407 36 c N 5.289 124.071 118.600 0.303 0.000 2.547 36 c HA 0.905 5.474 4.570 -0.001 0.000 0.313 36 c C -0.790 173.437 174.090 0.228 0.000 1.191 36 c CA -0.752 55.673 56.329 0.160 0.000 1.474 36 c CB 0.670 43.447 42.510 0.446 0.000 2.081 36 c HN 0.768 nan 8.230 nan 0.000 0.476 37 F N -0.172 119.851 119.950 0.121 0.000 2.713 37 F HA 0.735 5.261 4.527 -0.001 0.000 0.311 37 F C -0.859 175.064 175.800 0.206 0.000 1.141 37 F CA -1.285 56.780 58.000 0.108 0.000 0.939 37 F CB 0.885 39.902 39.000 0.028 0.000 1.325 37 F HN 0.347 nan 8.300 nan 0.000 0.453 38 R N 1.025 121.817 120.500 0.486 0.000 2.474 38 R HA 0.888 5.227 4.340 -0.001 0.000 0.295 38 R C -1.265 175.410 176.300 0.624 0.000 0.980 38 R CA -1.065 55.363 56.100 0.546 0.000 0.934 38 R CB 1.894 32.490 30.300 0.494 0.000 1.101 38 R HN 0.989 nan 8.270 nan 0.000 0.469 39 A N 2.607 125.760 122.820 0.555 0.000 2.402 39 A HA 0.382 4.702 4.320 -0.001 0.000 0.291 39 A C -1.982 175.749 177.584 0.245 0.000 1.051 39 A CA -0.489 51.818 52.037 0.449 0.000 0.716 39 A CB 1.185 20.475 19.000 0.483 0.000 1.223 39 A HN 0.628 nan 8.150 nan 0.000 0.425 40 Y N 2.150 122.363 120.300 -0.144 0.000 2.326 40 Y HA 0.705 5.254 4.550 -0.001 0.000 0.331 40 Y C -0.160 175.622 175.900 -0.196 0.000 0.962 40 Y CA -1.007 56.816 58.100 -0.461 0.000 1.167 40 Y CB 1.624 39.246 38.460 -1.396 0.000 1.148 40 Y HN 1.002 nan 8.280 nan 0.000 0.463 41 S N 3.371 118.999 115.700 -0.121 0.000 2.537 41 S HA 0.412 4.881 4.470 -0.001 0.000 0.271 41 S C -1.122 173.361 174.600 -0.195 0.000 1.148 41 S CA -0.596 57.424 58.200 -0.300 0.000 0.868 41 S CB 1.060 64.062 63.200 -0.330 0.000 1.115 41 S HN 0.648 nan 8.310 nan 0.000 0.461 42 D N 2.338 122.584 120.400 -0.256 0.000 2.501 42 D HA 0.261 4.901 4.640 -0.001 0.000 0.226 42 D C -0.032 176.381 176.300 0.187 0.000 1.198 42 D CA -0.378 53.532 54.000 -0.151 0.000 0.830 42 D CB 0.008 40.621 40.800 -0.312 0.000 1.014 42 D HN 0.268 nan 8.370 nan 0.000 0.496 43 L N 1.369 122.682 121.223 0.151 0.000 2.410 43 L HA 0.193 4.533 4.340 -0.001 0.000 0.273 43 L C 1.633 178.662 176.870 0.265 0.000 1.144 43 L CA 0.090 55.026 54.840 0.160 0.000 0.863 43 L CB 1.157 43.217 42.059 0.002 0.000 1.140 43 L HN 0.146 nan 8.230 nan 0.000 0.463 44 S N 4.919 120.683 115.700 0.106 0.000 2.388 44 S HA 0.037 4.507 4.470 -0.001 0.000 0.223 44 S C 1.129 175.673 174.600 -0.094 0.000 1.034 44 S CA 0.078 58.203 58.200 -0.125 0.000 0.963 44 S CB 0.114 63.249 63.200 -0.108 0.000 0.827 44 S HN 0.708 nan 8.310 nan 0.000 0.481 45 R N 0.959 121.457 120.500 -0.004 0.000 2.840 45 R HA 0.548 4.888 4.340 -0.001 0.000 0.282 45 R C 0.263 176.548 176.300 -0.026 0.000 1.133 45 R CA 0.068 56.163 56.100 -0.008 0.000 1.208 45 R CB -0.168 30.149 30.300 0.028 0.000 1.160 45 R HN 0.206 nan 8.270 nan 0.000 0.576 46 A N 0.680 123.461 122.820 -0.065 0.000 2.371 46 A HA 0.430 4.749 4.320 -0.001 0.000 0.257 46 A C -1.019 176.468 177.584 -0.162 0.000 1.089 46 A CA -0.442 51.458 52.037 -0.228 0.000 0.794 46 A CB -0.034 18.921 19.000 -0.074 0.000 1.029 46 A HN 0.732 nan 8.150 nan 0.000 0.488 47 Y N -0.391 119.650 120.300 -0.432 0.000 2.558 47 Y HA 0.623 5.173 4.550 -0.001 0.000 0.333 47 Y C -0.247 175.403 175.900 -0.418 0.000 1.125 47 Y CA -0.894 57.044 58.100 -0.270 0.000 1.039 47 Y CB 0.634 39.086 38.460 -0.014 0.000 1.331 47 Y HN 0.758 nan 8.280 nan 0.000 0.456 48 S N 2.940 118.711 115.700 0.119 0.000 2.513 48 S HA 0.350 4.820 4.470 -0.001 0.000 0.276 48 S C 0.047 174.741 174.600 0.156 0.000 1.254 48 S CA -0.558 57.766 58.200 0.207 0.000 1.053 48 S CB 0.834 64.216 63.200 0.304 0.000 0.958 48 S HN 0.709 nan 8.310 nan 0.000 0.491 49 L N 2.779 124.096 121.223 0.158 0.000 2.102 49 L HA 0.486 4.825 4.340 -0.001 0.000 0.202 49 L C 0.361 177.171 176.870 -0.100 0.000 1.076 49 L CA 1.245 56.045 54.840 -0.067 0.000 0.761 49 L CB -0.939 41.207 42.059 0.145 0.000 0.921 49 L HN 0.852 nan 8.230 nan 0.000 0.444 50 F N -0.691 119.235 119.950 -0.039 0.000 2.585 50 F HA 0.460 4.986 4.527 -0.001 0.000 0.319 50 F C -0.324 175.534 175.800 0.096 0.000 1.165 50 F CA -0.582 57.414 58.000 -0.007 0.000 0.949 50 F CB 1.623 40.665 39.000 0.070 0.000 1.218 50 F HN -0.287 nan 8.300 nan 0.000 0.453 51 S N 5.879 121.308 115.700 -0.452 0.000 2.530 51 S HA 0.469 4.939 4.470 -0.001 0.000 0.322 51 S C -1.988 172.415 174.600 -0.328 0.000 1.085 51 S CA -0.320 57.735 58.200 -0.243 0.000 1.096 51 S CB 0.519 63.646 63.200 -0.121 0.000 0.988 51 S HN 0.579 nan 8.310 nan 0.000 0.466 52 Y N 5.520 125.679 120.300 -0.234 0.000 2.363 52 Y HA 0.608 5.158 4.550 -0.001 0.000 0.325 52 Y C -1.055 174.838 175.900 -0.010 0.000 0.984 52 Y CA -1.028 56.995 58.100 -0.127 0.000 1.248 52 Y CB 0.621 39.092 38.460 0.018 0.000 1.116 52 Y HN 0.620 nan 8.280 nan 0.000 0.470 53 N N 2.419 121.184 118.700 0.109 0.000 2.272 53 N HA 0.584 5.324 4.740 -0.001 0.000 0.305 53 N C -0.733 174.895 175.510 0.198 0.000 1.103 53 N CA -0.441 52.712 53.050 0.172 0.000 0.791 53 N CB 2.046 40.610 38.487 0.128 0.000 1.356 53 N HN 0.636 nan 8.380 nan 0.000 0.486 54 T N -2.445 112.217 114.554 0.180 0.000 2.927 54 T HA 0.402 4.751 4.350 -0.001 0.000 0.286 54 T C -0.112 174.437 174.700 -0.252 0.000 1.040 54 T CA -0.851 61.271 62.100 0.036 0.000 1.010 54 T CB 1.008 69.910 68.868 0.055 0.000 1.177 54 T HN 0.370 nan 8.240 nan 0.000 0.546 55 Q N 0.027 119.390 119.800 -0.728 0.000 2.247 55 Q HA 0.375 4.715 4.340 -0.001 0.000 0.288 55 Q C 1.440 177.290 176.000 -0.250 0.000 1.079 55 Q CA 1.500 56.897 55.803 -0.678 0.000 0.932 55 Q CB -0.564 27.780 28.738 -0.657 0.000 1.133 55 Q HN 1.326 nan 8.270 nan 0.000 0.377 56 G N 3.869 112.580 108.800 -0.148 0.000 2.168 56 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.263 56 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.263 56 G C -0.011 174.871 174.900 -0.031 0.000 0.977 56 G CA 0.475 45.535 45.100 -0.067 0.000 0.659 56 G HN 0.594 nan 8.290 nan 0.000 0.533 57 R N 0.246 120.734 120.500 -0.020 0.000 2.468 57 R HA 0.436 4.775 4.340 -0.001 0.000 0.302 57 R C -1.189 175.132 176.300 0.035 0.000 1.041 57 R CA -0.703 55.408 56.100 0.017 0.000 0.899 57 R CB 1.005 31.334 30.300 0.048 0.000 1.167 57 R HN 0.210 nan 8.270 nan 0.000 0.483 58 D N 1.767 122.176 120.400 0.015 0.000 2.264 58 D HA 0.109 4.749 4.640 -0.001 0.000 0.249 58 D C -0.299 175.998 176.300 -0.005 0.000 1.070 58 D CA 0.132 54.135 54.000 0.005 0.000 0.912 58 D CB 0.724 41.511 40.800 -0.022 0.000 1.193 58 D HN 0.425 nan 8.370 nan 0.000 0.427 59 N N 2.114 120.803 118.700 -0.018 0.000 2.705 59 N HA -0.234 4.505 4.740 -0.001 0.000 0.255 59 N C 0.501 176.033 175.510 0.036 0.000 1.008 59 N CA 0.815 53.842 53.050 -0.039 0.000 0.742 59 N CB -0.980 37.395 38.487 -0.188 0.000 0.906 59 N HN 0.593 nan 8.380 nan 0.000 0.541 60 E N -0.018 120.241 120.200 0.099 0.000 2.047 60 E HA 0.027 4.377 4.350 -0.001 0.000 0.191 60 E C 0.446 177.062 176.600 0.026 0.000 0.987 60 E CA 0.931 57.400 56.400 0.115 0.000 0.799 60 E CB 0.175 30.025 29.700 0.250 0.000 0.752 60 E HN 0.469 nan 8.360 nan 0.000 0.449 61 L N 0.540 121.795 121.223 0.054 0.000 2.491 61 L HA 0.493 4.833 4.340 -0.001 0.000 0.267 61 L C -2.064 174.929 176.870 0.204 0.000 0.971 61 L CA -0.880 53.951 54.840 -0.014 0.000 0.857 61 L CB 1.699 43.505 42.059 -0.421 0.000 1.226 61 L HN 0.057 nan 8.230 nan 0.000 0.408 62 L N 5.753 127.135 121.223 0.265 0.000 2.438 62 L HA 0.759 5.099 4.340 -0.001 0.000 0.270 62 L C -1.521 175.635 176.870 0.478 0.000 0.972 62 L CA -0.374 54.666 54.840 0.334 0.000 0.831 62 L CB 2.317 44.457 42.059 0.135 0.000 1.273 62 L HN 0.347 nan 8.230 nan 0.000 0.405 63 V N 5.612 125.851 119.914 0.541 0.000 2.350 63 V HA 0.426 4.545 4.120 -0.001 0.000 0.276 63 V C -0.999 175.437 176.094 0.569 0.000 1.028 63 V CA -0.336 62.325 62.300 0.600 0.000 0.860 63 V CB 0.978 33.193 31.823 0.654 0.000 0.990 63 V HN 0.715 nan 8.190 nan 0.000 0.453 64 Y N 4.148 124.689 120.300 0.402 0.000 2.512 64 Y HA 0.548 5.097 4.550 -0.001 0.000 0.348 64 Y C -0.147 175.836 175.900 0.139 0.000 0.990 64 Y CA -1.154 57.097 58.100 0.252 0.000 1.033 64 Y CB 2.054 40.680 38.460 0.276 0.000 1.259 64 Y HN 0.513 nan 8.280 nan 0.000 0.461 65 K N 4.652 124.729 120.400 -0.539 0.000 2.464 65 K HA 0.225 4.544 4.320 -0.001 0.000 0.252 65 K C 0.225 176.411 176.600 -0.689 0.000 1.000 65 K CA -0.390 55.523 56.287 -0.623 0.000 0.951 65 K CB 0.897 32.881 32.500 -0.859 0.000 1.183 65 K HN 0.779 nan 8.250 nan 0.000 0.445 66 E N 2.993 123.004 120.200 -0.315 0.000 2.031 66 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 66 E C 0.471 176.918 176.600 -0.256 0.000 0.994 66 E CA 1.416 57.721 56.400 -0.157 0.000 0.800 66 E CB 0.121 29.809 29.700 -0.020 0.000 0.752 66 E HN 0.668 nan 8.360 nan 0.000 0.447 67 R N -1.721 118.586 120.500 -0.321 0.000 2.756 67 R HA 0.371 4.710 4.340 -0.001 0.000 0.273 67 R C -0.766 175.315 176.300 -0.364 0.000 1.030 67 R CA -0.759 55.156 56.100 -0.308 0.000 0.887 67 R CB 0.743 30.915 30.300 -0.213 0.000 1.274 67 R HN -0.204 nan 8.270 nan 0.000 0.461 68 V N 1.552 121.273 119.914 -0.321 0.000 2.506 68 V HA 0.185 4.305 4.120 -0.001 0.000 0.296 68 V C 1.480 177.439 176.094 -0.225 0.000 1.004 68 V CA 1.998 64.138 62.300 -0.267 0.000 1.150 68 V CB 0.100 31.764 31.823 -0.265 0.000 0.911 68 V HN 1.098 nan 8.190 nan 0.000 0.476 69 G N 3.943 112.597 108.800 -0.243 0.000 2.176 69 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.253 69 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.253 69 G C -0.026 174.736 174.900 -0.230 0.000 0.979 69 G CA 0.183 45.192 45.100 -0.152 0.000 0.641 69 G HN 0.684 nan 8.290 nan 0.000 0.530 70 E N -0.243 119.694 120.200 -0.438 0.000 2.185 70 E HA 0.584 4.934 4.350 -0.001 0.000 0.261 70 E C -1.246 174.995 176.600 -0.598 0.000 0.879 70 E CA -0.703 55.480 56.400 -0.363 0.000 0.756 70 E CB 1.045 30.607 29.700 -0.229 0.000 1.152 70 E HN 0.297 nan 8.360 nan 0.000 0.416 71 Y N 0.687 120.833 120.300 -0.257 0.000 2.376 71 Y HA 0.361 4.911 4.550 -0.001 0.000 0.340 71 Y C 0.030 175.838 175.900 -0.153 0.000 0.965 71 Y CA -0.686 57.202 58.100 -0.354 0.000 1.078 71 Y CB 2.147 40.090 38.460 -0.862 0.000 1.193 71 Y HN 0.281 nan 8.280 nan 0.000 0.452 72 S N 3.689 119.560 115.700 0.284 0.000 2.482 72 S HA 0.583 5.053 4.470 -0.001 0.000 0.303 72 S C -1.324 173.633 174.600 0.596 0.000 1.091 72 S CA -0.664 57.773 58.200 0.394 0.000 1.057 72 S CB 1.386 64.762 63.200 0.294 0.000 1.031 72 S HN 0.540 nan 8.310 nan 0.000 0.485 73 L N 3.546 125.030 121.223 0.436 0.000 2.307 73 L HA 0.605 4.944 4.340 -0.001 0.000 0.284 73 L C -1.834 175.063 176.870 0.046 0.000 1.023 73 L CA -0.356 54.641 54.840 0.261 0.000 0.810 73 L CB 0.638 42.682 42.059 -0.024 0.000 1.231 73 L HN 0.611 nan 8.230 nan 0.000 0.423 74 Y N 5.712 126.069 120.300 0.095 0.000 2.331 74 Y HA 0.590 5.139 4.550 -0.001 0.000 0.338 74 Y C -0.260 175.586 175.900 -0.091 0.000 0.992 74 Y CA -0.652 57.453 58.100 0.009 0.000 1.121 74 Y CB 1.517 39.988 38.460 0.019 0.000 1.184 74 Y HN 0.307 nan 8.280 nan 0.000 0.469 75 I N 2.720 123.237 120.570 -0.087 0.000 2.447 75 I HA 0.312 4.481 4.170 -0.001 0.000 0.287 75 I C 0.694 176.622 176.117 -0.316 0.000 1.023 75 I CA -0.788 60.340 61.300 -0.288 0.000 1.083 75 I CB 1.204 38.780 38.000 -0.706 0.000 1.245 75 I HN 0.856 nan 8.210 nan 0.000 0.434 76 G N 5.958 114.598 108.800 -0.267 0.000 2.323 76 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.292 76 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.292 76 G C 0.975 175.632 174.900 -0.405 0.000 1.040 76 G CA 0.961 45.794 45.100 -0.445 0.000 0.942 76 G HN 0.862 nan 8.290 nan 0.000 0.506 77 R N -2.550 117.876 120.500 -0.124 0.000 3.789 77 R HA -0.206 4.133 4.340 -0.001 0.000 0.414 77 R C 1.065 177.473 176.300 0.180 0.000 0.593 77 R CA 1.996 58.103 56.100 0.012 0.000 1.562 77 R CB -1.551 28.714 30.300 -0.057 0.000 2.091 77 R HN 0.796 nan 8.270 nan 0.000 0.382 78 H N 0.684 119.733 119.070 -0.035 0.000 2.671 78 H HA 0.340 4.896 4.556 -0.001 0.000 0.372 78 H C 0.264 175.485 175.328 -0.178 0.000 1.227 78 H CA -0.267 55.729 56.048 -0.087 0.000 1.426 78 H CB 0.789 30.470 29.762 -0.136 0.000 1.480 78 H HN -0.050 nan 8.280 nan 0.000 0.611 79 K N 1.757 122.069 120.400 -0.148 0.000 2.422 79 K HA 0.397 4.717 4.320 -0.001 0.000 0.251 79 K C -1.496 174.962 176.600 -0.238 0.000 0.933 79 K CA -0.714 55.296 56.287 -0.462 0.000 0.798 79 K CB 1.897 34.006 32.500 -0.652 0.000 1.238 79 K HN 0.474 nan 8.250 nan 0.000 0.428 80 V N -0.677 119.120 119.914 -0.194 0.000 2.914 80 V HA 0.727 4.846 4.120 -0.001 0.000 0.314 80 V C -0.854 175.255 176.094 0.025 0.000 1.084 80 V CA -0.524 61.742 62.300 -0.056 0.000 0.963 80 V CB 1.848 33.676 31.823 0.008 0.000 1.025 80 V HN 0.748 nan 8.190 nan 0.000 0.432 81 T N 2.376 116.964 114.554 0.056 0.000 2.928 81 T HA 0.655 5.004 4.350 -0.001 0.000 0.296 81 T C -0.448 174.306 174.700 0.091 0.000 1.000 81 T CA -0.329 61.824 62.100 0.089 0.000 0.989 81 T CB 1.593 70.475 68.868 0.024 0.000 1.005 81 T HN 0.895 nan 8.240 nan 0.000 0.442 82 S N 2.159 117.926 115.700 0.113 0.000 2.566 82 S HA 0.650 5.119 4.470 -0.001 0.000 0.298 82 S C -0.587 174.009 174.600 -0.007 0.000 1.083 82 S CA -0.918 57.321 58.200 0.064 0.000 0.978 82 S CB 1.646 64.933 63.200 0.145 0.000 1.073 82 S HN 0.494 nan 8.310 nan 0.000 0.491 83 K N 1.045 121.437 120.400 -0.015 0.000 2.156 83 K HA 0.787 5.107 4.320 -0.001 0.000 0.254 83 K C -1.239 175.349 176.600 -0.019 0.000 0.950 83 K CA -0.529 55.741 56.287 -0.028 0.000 0.849 83 K CB 1.948 34.428 32.500 -0.034 0.000 1.100 83 K HN 0.297 nan 8.250 nan 0.000 0.434 84 V N 3.596 123.508 119.914 -0.003 0.000 3.007 84 V HA 0.485 4.604 4.120 -0.001 0.000 0.311 84 V C -1.338 174.762 176.094 0.010 0.000 1.120 84 V CA -1.001 61.303 62.300 0.007 0.000 0.980 84 V CB 1.881 33.727 31.823 0.038 0.000 1.033 84 V HN 0.627 nan 8.190 nan 0.000 0.429 85 I N 5.185 125.759 120.570 0.008 0.000 2.379 85 I HA 0.432 4.602 4.170 -0.001 0.000 0.290 85 I C 0.077 176.219 176.117 0.042 0.000 1.063 85 I CA 0.324 61.634 61.300 0.018 0.000 1.351 85 I CB 0.478 38.485 38.000 0.011 0.000 1.410 85 I HN 0.750 nan 8.210 nan 0.000 0.505 86 E N 5.328 125.564 120.200 0.059 0.000 2.343 86 E HA 0.494 4.843 4.350 -0.001 0.000 0.278 86 E C -1.447 175.221 176.600 0.113 0.000 0.910 86 E CA -1.241 55.215 56.400 0.094 0.000 0.757 86 E CB 1.539 31.321 29.700 0.136 0.000 1.218 86 E HN 0.313 nan 8.360 nan 0.000 0.435 87 K N 1.379 121.851 120.400 0.120 0.000 2.258 87 K HA 0.335 4.655 4.320 -0.001 0.000 0.264 87 K C -1.047 175.683 176.600 0.218 0.000 1.007 87 K CA -0.176 56.192 56.287 0.136 0.000 0.941 87 K CB 0.515 33.071 32.500 0.094 0.000 0.966 87 K HN 0.473 nan 8.250 nan 0.000 0.480 88 F N 3.589 123.569 119.950 0.050 0.000 2.557 88 F HA 0.404 4.931 4.527 -0.001 0.000 0.316 88 F C -2.360 173.469 175.800 0.048 0.000 1.141 88 F CA -2.071 55.962 58.000 0.055 0.000 0.922 88 F CB 1.111 40.134 39.000 0.037 0.000 1.194 88 F HN 0.416 nan 8.300 nan 0.000 0.443 89 P HA 0.754 nan 4.420 nan 0.000 0.284 89 P C -1.855 175.411 177.300 -0.057 0.000 1.258 89 P CA -0.538 62.216 63.100 -0.576 0.000 0.824 89 P CB 1.820 33.108 31.700 -0.685 0.000 1.038 90 A N 2.332 125.217 122.820 0.108 0.000 2.517 90 A HA 0.616 4.935 4.320 -0.001 0.000 0.297 90 A C -3.010 174.624 177.584 0.083 0.000 1.050 90 A CA -1.344 50.749 52.037 0.093 0.000 0.694 90 A CB 0.966 20.021 19.000 0.091 0.000 1.277 90 A HN 0.354 nan 8.150 nan 0.000 0.400 91 P HA 0.313 nan 4.420 nan 0.000 0.267 91 P C -0.572 176.783 177.300 0.092 0.000 1.209 91 P CA 0.134 63.092 63.100 -0.237 0.000 0.763 91 P CB 0.956 32.440 31.700 -0.361 0.000 0.816 92 V N 3.862 123.892 119.914 0.194 0.000 2.769 92 V HA 0.362 4.481 4.120 -0.001 0.000 0.312 92 V C -0.843 175.428 176.094 0.295 0.000 1.061 92 V CA -0.723 61.714 62.300 0.228 0.000 0.931 92 V CB 1.835 33.790 31.823 0.219 0.000 1.010 92 V HN 0.599 nan 8.190 nan 0.000 0.433 93 H N 6.034 125.170 119.070 0.111 0.000 2.481 93 H HA 0.595 5.150 4.556 -0.001 0.000 0.333 93 H C -1.337 173.919 175.328 -0.120 0.000 1.066 93 H CA -0.638 55.449 56.048 0.066 0.000 1.209 93 H CB 1.567 31.442 29.762 0.187 0.000 1.445 93 H HN 0.548 nan 8.280 nan 0.000 0.488 94 I N 4.971 125.106 120.570 -0.726 0.000 2.465 94 I HA 0.249 4.418 4.170 -0.001 0.000 0.291 94 I C -0.629 175.021 176.117 -0.777 0.000 1.014 94 I CA -0.688 60.164 61.300 -0.746 0.000 1.093 94 I CB 1.874 39.394 38.000 -0.800 0.000 1.267 94 I HN 0.477 nan 8.210 nan 0.000 0.431 95 c N 5.289 123.653 118.600 -0.394 0.000 2.441 95 c HA 0.687 5.257 4.570 -0.001 0.000 0.318 95 c C -0.238 173.857 174.090 0.009 0.000 1.222 95 c CA -0.671 55.546 56.329 -0.186 0.000 1.474 95 c CB 1.867 44.268 42.510 -0.181 0.000 2.125 95 c HN 0.579 nan 8.230 nan 0.000 0.479 96 V N 3.979 123.888 119.914 -0.008 0.000 2.656 96 V HA 0.851 4.971 4.120 -0.001 0.000 0.307 96 V C -0.110 175.875 176.094 -0.182 0.000 1.051 96 V CA 0.149 62.373 62.300 -0.126 0.000 0.893 96 V CB 2.207 33.836 31.823 -0.325 0.000 0.999 96 V HN 1.042 nan 8.190 nan 0.000 0.426 97 S N 5.888 121.432 115.700 -0.261 0.000 2.607 97 S HA 0.845 5.314 4.470 -0.001 0.000 0.303 97 S C -1.325 173.025 174.600 -0.416 0.000 1.086 97 S CA -0.547 57.423 58.200 -0.384 0.000 0.995 97 S CB 1.902 64.983 63.200 -0.199 0.000 1.084 97 S HN 1.096 nan 8.310 nan 0.000 0.507 98 W N 1.052 121.878 121.300 -0.790 0.000 3.213 98 W HA 0.591 5.251 4.660 -0.001 0.000 0.318 98 W C -1.785 174.577 176.519 -0.260 0.000 1.248 98 W CA -0.408 56.648 57.345 -0.480 0.000 1.187 98 W CB 1.338 30.527 29.460 -0.451 0.000 1.403 98 W HN 0.859 nan 8.180 nan 0.000 0.556 99 E N 3.437 122.979 120.200 -1.096 0.000 2.649 99 E HA 0.150 4.499 4.350 -0.001 0.000 0.310 99 E C 0.336 176.276 176.600 -1.100 0.000 1.036 99 E CA 0.269 56.184 56.400 -0.809 0.000 0.772 99 E CB 1.539 30.985 29.700 -0.423 0.000 1.513 99 E HN 0.451 nan 8.360 nan 0.000 0.384 100 S N 2.367 117.269 115.700 -1.330 0.000 2.393 100 S HA -0.295 4.174 4.470 -0.001 0.000 0.234 100 S C 1.949 176.288 174.600 -0.434 0.000 1.064 100 S CA 2.735 60.388 58.200 -0.912 0.000 1.088 100 S CB -0.277 62.636 63.200 -0.477 0.000 0.939 100 S HN 0.643 nan 8.310 nan 0.000 0.448 101 S N 0.703 116.227 115.700 -0.294 0.000 2.402 101 S HA -0.128 4.342 4.470 -0.001 0.000 0.233 101 S C 1.949 176.457 174.600 -0.153 0.000 1.030 101 S CA 2.010 60.114 58.200 -0.158 0.000 1.003 101 S CB -0.800 62.340 63.200 -0.100 0.000 0.813 101 S HN 0.891 nan 8.310 nan 0.000 0.477 102 S N -0.947 114.628 115.700 -0.208 0.000 2.527 102 S HA 0.540 5.009 4.470 -0.001 0.000 0.227 102 S C 1.748 176.250 174.600 -0.163 0.000 1.059 102 S CA 0.596 58.702 58.200 -0.157 0.000 0.919 102 S CB -0.259 62.856 63.200 -0.141 0.000 0.805 102 S HN 1.579 nan 8.310 nan 0.000 0.500 103 G N 1.448 110.073 108.800 -0.292 0.000 2.176 103 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.253 103 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.253 103 G C -0.003 174.838 174.900 -0.098 0.000 0.979 103 G CA 0.052 45.040 45.100 -0.187 0.000 0.641 103 G HN 0.466 nan 8.290 nan 0.000 0.530 104 I N 1.772 122.240 120.570 -0.171 0.000 2.618 104 I HA 0.487 4.656 4.170 -0.001 0.000 0.284 104 I C 0.940 177.039 176.117 -0.030 0.000 1.146 104 I CA -0.015 61.240 61.300 -0.074 0.000 1.425 104 I CB 0.607 38.555 38.000 -0.086 0.000 1.383 104 I HN 0.461 nan 8.210 nan 0.000 0.562 105 A N 6.640 129.494 122.820 0.057 0.000 2.303 105 A HA 0.502 4.821 4.320 -0.001 0.000 0.320 105 A C 0.035 177.580 177.584 -0.065 0.000 1.192 105 A CA -0.581 51.476 52.037 0.034 0.000 0.821 105 A CB 0.699 19.727 19.000 0.046 0.000 1.188 105 A HN 0.753 nan 8.150 nan 0.000 0.492 106 E N 3.012 123.147 120.200 -0.109 0.000 2.255 106 E HA 0.417 4.767 4.350 -0.001 0.000 0.245 106 E C -1.681 174.946 176.600 0.044 0.000 0.909 106 E CA -0.326 56.069 56.400 -0.008 0.000 0.747 106 E CB 0.487 30.237 29.700 0.084 0.000 1.215 106 E HN 0.505 nan 8.360 nan 0.000 0.424 107 F N 2.974 122.929 119.950 0.009 0.000 2.410 107 F HA 0.358 4.885 4.527 -0.001 0.000 0.348 107 F C -0.508 175.231 175.800 -0.103 0.000 1.106 107 F CA -0.211 57.782 58.000 -0.012 0.000 1.163 107 F CB 0.605 39.571 39.000 -0.058 0.000 1.129 107 F HN 0.400 nan 8.300 nan 0.000 0.516 108 W N 5.797 127.128 121.300 0.051 0.000 2.600 108 W HA 0.577 5.236 4.660 -0.001 0.000 0.325 108 W C -1.173 175.217 176.519 -0.217 0.000 1.034 108 W CA -0.617 56.670 57.345 -0.096 0.000 1.226 108 W CB 1.247 30.630 29.460 -0.129 0.000 1.379 108 W HN 0.030 nan 8.180 nan 0.000 0.466 109 I N 4.815 125.342 120.570 -0.072 0.000 2.382 109 I HA 0.134 4.304 4.170 -0.001 0.000 0.286 109 I C 0.172 176.192 176.117 -0.161 0.000 1.002 109 I CA -0.990 60.201 61.300 -0.182 0.000 1.135 109 I CB 1.281 39.154 38.000 -0.213 0.000 1.288 109 I HN 0.549 nan 8.210 nan 0.000 0.448 110 N N 5.283 123.849 118.700 -0.223 0.000 2.716 110 N HA -0.221 4.519 4.740 -0.001 0.000 0.250 110 N C 1.143 176.164 175.510 -0.815 0.000 1.033 110 N CA 1.302 54.056 53.050 -0.493 0.000 0.727 110 N CB -0.759 37.659 38.487 -0.115 0.000 0.950 110 N HN 1.124 nan 8.380 nan 0.000 0.541 111 G N -2.634 105.830 108.800 -0.561 0.000 2.176 111 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.253 111 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.253 111 G C 0.157 175.189 174.900 0.220 0.000 0.979 111 G CA 0.662 45.675 45.100 -0.143 0.000 0.641 111 G HN 0.506 nan 8.290 nan 0.000 0.530 112 T N 3.696 118.275 114.554 0.042 0.000 2.767 112 T HA 0.576 4.925 4.350 -0.001 0.000 0.284 112 T C -2.406 172.070 174.700 -0.373 0.000 0.973 112 T CA -0.943 61.097 62.100 -0.100 0.000 0.996 112 T CB 2.617 71.425 68.868 -0.100 0.000 0.927 112 T HN 0.156 nan 8.240 nan 0.000 0.456 113 P HA 0.262 nan 4.420 nan 0.000 0.282 113 P C -0.243 176.720 177.300 -0.562 0.000 1.262 113 P CA -0.381 61.983 63.100 -1.227 0.000 0.773 113 P CB 0.733 31.602 31.700 -1.385 0.000 0.879 114 L N 2.824 123.804 121.223 -0.405 0.000 2.543 114 L HA 0.341 4.680 4.340 -0.001 0.000 0.231 114 L C 0.736 177.509 176.870 -0.161 0.000 1.194 114 L CA -1.336 53.389 54.840 -0.191 0.000 0.823 114 L CB 0.095 42.114 42.059 -0.067 0.000 1.374 114 L HN 0.092 nan 8.230 nan 0.000 0.507 115 V N 0.799 120.667 119.914 -0.077 0.000 2.521 115 V HA 0.029 4.148 4.120 -0.001 0.000 0.286 115 V C 0.437 176.517 176.094 -0.024 0.000 1.034 115 V CA -0.342 61.924 62.300 -0.057 0.000 1.045 115 V CB 0.343 32.146 31.823 -0.034 0.000 0.974 115 V HN 0.548 nan 8.190 nan 0.000 0.480 116 K N 4.780 125.155 120.400 -0.042 0.000 2.451 116 K HA 0.175 4.494 4.320 -0.001 0.000 0.280 116 K C 0.067 176.668 176.600 0.001 0.000 1.020 116 K CA 0.021 56.295 56.287 -0.021 0.000 1.008 116 K CB 0.385 32.866 32.500 -0.033 0.000 0.917 116 K HN 0.505 nan 8.250 nan 0.000 0.478 117 K N 0.682 121.094 120.400 0.020 0.000 2.316 117 K HA 0.580 4.899 4.320 -0.001 0.000 0.234 117 K C -0.124 176.497 176.600 0.035 0.000 1.054 117 K CA -0.967 55.336 56.287 0.028 0.000 0.879 117 K CB 1.969 34.497 32.500 0.047 0.000 1.252 117 K HN 0.743 nan 8.250 nan 0.000 0.471 118 G N 0.945 109.771 108.800 0.043 0.000 2.719 118 G HA2 0.630 4.590 3.960 -0.001 0.000 0.298 118 G HA3 0.630 4.590 3.960 -0.001 0.000 0.298 118 G C -1.227 173.730 174.900 0.095 0.000 1.433 118 G CA -0.654 44.488 45.100 0.069 0.000 1.034 118 G HN 0.477 nan 8.290 nan 0.000 0.517 119 L N -0.432 120.910 121.223 0.199 0.000 2.466 119 L HA 0.810 5.150 4.340 -0.001 0.000 0.258 119 L C 0.042 177.123 176.870 0.351 0.000 0.973 119 L CA -1.397 53.561 54.840 0.197 0.000 0.826 119 L CB 2.048 44.173 42.059 0.111 0.000 1.372 119 L HN 0.643 nan 8.230 nan 0.000 0.409 120 R N 1.187 121.842 120.500 0.257 0.000 3.079 120 R HA -0.199 4.140 4.340 -0.001 0.000 0.254 120 R C -0.464 176.052 176.300 0.359 0.000 0.900 120 R CA 0.907 57.176 56.100 0.281 0.000 0.641 120 R CB -1.207 29.182 30.300 0.149 0.000 1.307 120 R HN 0.925 nan 8.270 nan 0.000 0.477 121 Q N 0.323 120.225 119.800 0.171 0.000 2.295 121 Q HA 0.349 4.689 4.340 -0.001 0.000 0.259 121 Q C 1.169 177.173 176.000 0.007 0.000 0.976 121 Q CA 0.952 56.785 55.803 0.050 0.000 0.923 121 Q CB 0.973 29.714 28.738 0.006 0.000 1.185 121 Q HN 0.546 nan 8.270 nan 0.000 0.410 122 G N 3.024 111.756 108.800 -0.113 0.000 2.176 122 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.232 122 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.232 122 G C -0.641 173.945 174.900 -0.523 0.000 0.986 122 G CA 0.141 45.096 45.100 -0.241 0.000 0.643 122 G HN 0.680 nan 8.290 nan 0.000 0.522 123 Y N 0.730 120.785 120.300 -0.408 0.000 2.310 123 Y HA 0.654 5.204 4.550 -0.001 0.000 0.326 123 Y C -0.325 175.346 175.900 -0.380 0.000 1.151 123 Y CA -1.272 56.630 58.100 -0.330 0.000 1.195 123 Y CB 0.594 39.060 38.460 0.012 0.000 1.210 123 Y HN 0.055 nan 8.280 nan 0.000 0.483 124 F N 5.291 124.987 119.950 -0.424 0.000 2.507 124 F HA 0.434 4.961 4.527 -0.001 0.000 0.325 124 F C -0.292 175.230 175.800 -0.463 0.000 1.116 124 F CA -1.446 56.449 58.000 -0.175 0.000 0.930 124 F CB 1.166 40.112 39.000 -0.089 0.000 1.146 124 F HN 0.361 nan 8.300 nan 0.000 0.447 125 V N 2.345 122.315 119.914 0.094 0.000 2.508 125 V HA 0.290 4.409 4.120 -0.001 0.000 0.281 125 V C 0.374 176.529 176.094 0.100 0.000 1.041 125 V CA -0.372 61.962 62.300 0.056 0.000 1.016 125 V CB 0.635 32.438 31.823 -0.033 0.000 0.984 125 V HN 0.682 nan 8.190 nan 0.000 0.478 126 E N 4.154 124.428 120.200 0.122 0.000 2.437 126 E HA 0.323 4.673 4.350 -0.001 0.000 0.263 126 E C 0.584 177.322 176.600 0.229 0.000 1.030 126 E CA 0.842 57.327 56.400 0.141 0.000 0.934 126 E CB 1.323 31.098 29.700 0.126 0.000 0.943 126 E HN 1.046 nan 8.360 nan 0.000 0.444 127 A N 2.544 125.457 122.820 0.155 0.000 2.445 127 A HA 0.164 4.484 4.320 -0.001 0.000 0.270 127 A C 0.090 177.740 177.584 0.110 0.000 1.495 127 A CA -0.042 52.091 52.037 0.160 0.000 0.840 127 A CB 0.065 19.127 19.000 0.104 0.000 1.472 127 A HN 0.720 nan 8.150 nan 0.000 0.541 128 Q N -1.318 118.528 119.800 0.076 0.000 2.439 128 Q HA -0.129 4.211 4.340 -0.001 0.000 0.325 128 Q C -2.218 173.831 176.000 0.082 0.000 1.372 128 Q CA 0.447 56.290 55.803 0.067 0.000 0.909 128 Q CB -1.514 27.256 28.738 0.053 0.000 1.167 128 Q HN 0.608 nan 8.270 nan 0.000 0.418 129 P HA 0.262 nan 4.420 nan 0.000 0.281 129 P C -0.800 176.393 177.300 -0.179 0.000 1.264 129 P CA -0.310 62.637 63.100 -0.255 0.000 0.824 129 P CB 0.973 32.031 31.700 -1.069 0.000 1.092 130 K N 1.373 121.643 120.400 -0.217 0.000 2.394 130 K HA 0.514 4.833 4.320 -0.001 0.000 0.260 130 K C -0.726 175.706 176.600 -0.280 0.000 0.967 130 K CA -0.476 55.638 56.287 -0.288 0.000 0.855 130 K CB 0.372 32.575 32.500 -0.495 0.000 1.101 130 K HN 0.388 nan 8.250 nan 0.000 0.433 131 I N 5.013 125.438 120.570 -0.242 0.000 2.354 131 I HA 0.284 4.453 4.170 -0.001 0.000 0.292 131 I C -0.367 175.631 176.117 -0.197 0.000 0.989 131 I CA -0.926 60.209 61.300 -0.276 0.000 1.188 131 I CB 1.559 39.440 38.000 -0.198 0.000 1.342 131 I HN 0.295 nan 8.210 nan 0.000 0.457 132 V N 5.601 125.364 119.914 -0.251 0.000 2.864 132 V HA 0.677 4.797 4.120 -0.001 0.000 0.314 132 V C -1.107 174.860 176.094 -0.212 0.000 1.073 132 V CA -0.661 61.550 62.300 -0.148 0.000 0.956 132 V CB 2.120 33.893 31.823 -0.084 0.000 1.023 132 V HN 0.475 nan 8.190 nan 0.000 0.435 133 L N 2.775 123.922 121.223 -0.126 0.000 2.303 133 L HA 0.961 5.301 4.340 -0.001 0.000 0.266 133 L C 1.372 178.048 176.870 -0.323 0.000 1.011 133 L CA 1.044 55.778 54.840 -0.177 0.000 0.818 133 L CB 1.329 43.399 42.059 0.018 0.000 1.326 133 L HN 1.259 nan 8.230 nan 0.000 0.435 134 G N 0.117 108.525 108.800 -0.652 0.000 2.257 134 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.267 134 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.267 134 G C 0.397 175.036 174.900 -0.435 0.000 0.984 134 G CA 0.377 44.959 45.100 -0.864 0.000 0.626 134 G HN 0.461 nan 8.290 nan 0.000 0.540 135 Q N -0.775 118.790 119.800 -0.392 0.000 2.553 135 Q HA 0.611 4.951 4.340 -0.001 0.000 0.293 135 Q C -1.252 174.626 176.000 -0.203 0.000 1.038 135 Q CA -0.732 54.816 55.803 -0.425 0.000 0.777 135 Q CB 1.789 29.844 28.738 -1.139 0.000 1.487 135 Q HN 0.259 nan 8.270 nan 0.000 0.426 136 E N 1.576 121.749 120.200 -0.045 0.000 2.165 136 E HA 0.276 4.625 4.350 -0.001 0.000 0.266 136 E C -1.199 175.491 176.600 0.149 0.000 0.889 136 E CA -0.389 56.048 56.400 0.062 0.000 0.756 136 E CB 1.288 31.054 29.700 0.109 0.000 1.131 136 E HN 0.453 nan 8.360 nan 0.000 0.411 137 Q N 2.532 122.392 119.800 0.099 0.000 2.261 137 Q HA 0.229 4.568 4.340 -0.001 0.000 0.252 137 Q C -0.490 175.520 176.000 0.018 0.000 0.915 137 Q CA -0.046 55.813 55.803 0.093 0.000 0.915 137 Q CB 1.069 29.840 28.738 0.055 0.000 1.204 137 Q HN 0.347 nan 8.270 nan 0.000 0.421 138 D N -0.159 120.235 120.400 -0.009 0.000 2.500 138 D HA 0.065 4.704 4.640 -0.001 0.000 0.217 138 D C -0.355 175.927 176.300 -0.030 0.000 1.159 138 D CA 0.155 54.137 54.000 -0.029 0.000 0.828 138 D CB 0.873 41.653 40.800 -0.034 0.000 1.039 138 D HN 0.473 nan 8.370 nan 0.000 0.512 139 S N -1.373 114.309 115.700 -0.031 0.000 2.840 139 S HA 0.300 4.770 4.470 -0.001 0.000 0.307 139 S C -1.051 173.586 174.600 0.062 0.000 1.180 139 S CA -0.807 57.392 58.200 -0.002 0.000 0.846 139 S CB 0.641 63.816 63.200 -0.042 0.000 1.233 139 S HN -0.054 nan 8.310 nan 0.000 0.548 140 Y N 1.810 122.065 120.300 -0.075 0.000 2.573 140 Y HA 0.473 5.023 4.550 -0.001 0.000 0.346 140 Y C 1.401 177.252 175.900 -0.082 0.000 1.198 140 Y CA 0.203 58.263 58.100 -0.067 0.000 1.627 140 Y CB -0.590 37.839 38.460 -0.053 0.000 1.457 140 Y HN 1.292 nan 8.280 nan 0.000 0.483 141 G N 2.426 111.097 108.800 -0.214 0.000 2.213 141 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.236 141 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.236 141 G C 0.490 175.247 174.900 -0.238 0.000 0.991 141 G CA 0.008 44.957 45.100 -0.253 0.000 0.629 141 G HN 1.143 nan 8.290 nan 0.000 0.517 142 G N -1.467 107.134 108.800 -0.330 0.000 3.247 142 G HA2 0.604 4.563 3.960 -0.001 0.000 0.199 142 G HA3 0.604 4.563 3.960 -0.001 0.000 0.199 142 G C -0.074 174.438 174.900 -0.647 0.000 1.172 142 G CA 0.280 44.943 45.100 -0.729 0.000 0.844 142 G HN 0.857 nan 8.290 nan 0.000 0.619 143 K N 0.013 120.045 120.400 -0.613 0.000 3.974 143 K HA -0.136 4.183 4.320 -0.001 0.000 0.280 143 K C -0.931 175.566 176.600 -0.172 0.000 0.949 143 K CA 0.457 56.551 56.287 -0.320 0.000 0.817 143 K CB -1.286 31.121 32.500 -0.156 0.000 1.535 143 K HN 0.211 nan 8.250 nan 0.000 0.444 144 F N 0.588 120.495 119.950 -0.071 0.000 2.370 144 F HA 0.328 4.855 4.527 -0.001 0.000 0.324 144 F C 1.110 176.893 175.800 -0.029 0.000 1.116 144 F CA -1.080 56.882 58.000 -0.063 0.000 1.123 144 F CB 0.606 39.559 39.000 -0.078 0.000 1.238 144 F HN 0.116 nan 8.300 nan 0.000 0.536 145 D N 0.313 120.834 120.400 0.203 0.000 2.649 145 D HA 0.278 4.918 4.640 -0.001 0.000 0.249 145 D C 0.713 177.069 176.300 0.094 0.000 1.112 145 D CA -0.513 53.556 54.000 0.115 0.000 0.850 145 D CB 1.491 42.346 40.800 0.092 0.000 1.399 145 D HN 0.482 nan 8.370 nan 0.000 0.503 146 R N 1.467 122.013 120.500 0.075 0.000 2.153 146 R HA -0.057 4.283 4.340 -0.001 0.000 0.218 146 R C 1.550 177.878 176.300 0.047 0.000 1.072 146 R CA 1.190 57.323 56.100 0.055 0.000 0.990 146 R CB 0.209 30.538 30.300 0.049 0.000 0.889 146 R HN 0.488 nan 8.270 nan 0.000 0.452 147 S N -0.962 114.773 115.700 0.058 0.000 2.527 147 S HA -0.040 4.429 4.470 -0.001 0.000 0.222 147 S C 1.519 176.175 174.600 0.093 0.000 0.985 147 S CA 0.339 58.577 58.200 0.063 0.000 0.921 147 S CB 0.349 63.585 63.200 0.060 0.000 0.772 147 S HN 0.324 nan 8.310 nan 0.000 0.529 148 Q N 1.671 121.537 119.800 0.110 0.000 2.319 148 Q HA 0.226 4.565 4.340 -0.001 0.000 0.209 148 Q C 0.226 176.303 176.000 0.129 0.000 0.884 148 Q CA 0.008 55.910 55.803 0.165 0.000 0.938 148 Q CB 0.644 29.502 28.738 0.200 0.000 1.098 148 Q HN 0.721 nan 8.270 nan 0.000 0.517 149 S N 0.085 115.820 115.700 0.058 0.000 2.558 149 S HA 0.037 4.507 4.470 -0.001 0.000 0.288 149 S C -0.364 174.226 174.600 -0.017 0.000 1.318 149 S CA -0.522 57.671 58.200 -0.013 0.000 1.056 149 S CB 0.385 63.558 63.200 -0.044 0.000 0.853 149 S HN 0.239 nan 8.310 nan 0.000 0.505 150 F N 3.880 123.667 119.950 -0.271 0.000 2.405 150 F HA 0.540 5.067 4.527 -0.001 0.000 0.355 150 F C -0.186 175.379 175.800 -0.391 0.000 1.121 150 F CA -0.996 56.762 58.000 -0.403 0.000 1.112 150 F CB 1.126 39.846 39.000 -0.467 0.000 1.126 150 F HN 0.657 nan 8.300 nan 0.000 0.481 151 V N 5.553 124.846 119.914 -1.035 0.000 2.417 151 V HA 1.046 5.166 4.120 -0.001 0.000 0.291 151 V C -0.239 175.143 176.094 -1.187 0.000 1.024 151 V CA 0.503 62.332 62.300 -0.785 0.000 0.861 151 V CB 0.653 32.233 31.823 -0.406 0.000 0.985 151 V HN 1.329 nan 8.190 nan 0.000 0.436 152 G N 4.470 112.847 108.800 -0.705 0.000 2.403 152 G HA2 0.243 4.202 3.960 -0.001 0.000 0.223 152 G HA3 0.243 4.202 3.960 -0.001 0.000 0.223 152 G C -1.236 173.737 174.900 0.121 0.000 1.287 152 G CA -0.348 44.476 45.100 -0.460 0.000 0.982 152 G HN 0.869 nan 8.290 nan 0.000 0.471 153 E N -0.252 120.141 120.200 0.322 0.000 2.241 153 E HA 0.608 4.958 4.350 -0.001 0.000 0.263 153 E C -1.150 175.832 176.600 0.636 0.000 0.882 153 E CA -0.458 56.239 56.400 0.496 0.000 0.769 153 E CB 2.522 32.511 29.700 0.482 0.000 1.185 153 E HN 0.405 nan 8.360 nan 0.000 0.415 154 I N 2.074 123.007 120.570 0.604 0.000 2.465 154 I HA 0.604 4.774 4.170 -0.001 0.000 0.291 154 I C 0.189 176.437 176.117 0.219 0.000 1.014 154 I CA -0.475 61.075 61.300 0.416 0.000 1.093 154 I CB 2.041 40.219 38.000 0.296 0.000 1.267 154 I HN 0.579 nan 8.210 nan 0.000 0.431 155 G N 2.430 111.212 108.800 -0.030 0.000 2.708 155 G HA2 0.394 4.353 3.960 -0.001 0.000 0.289 155 G HA3 0.394 4.353 3.960 -0.001 0.000 0.289 155 G C -1.066 173.273 174.900 -0.936 0.000 1.416 155 G CA -0.475 44.238 45.100 -0.645 0.000 0.829 155 G HN 0.546 nan 8.290 nan 0.000 0.480 156 D N -0.686 118.721 120.400 -1.656 0.000 2.686 156 D HA -0.140 4.499 4.640 -0.001 0.000 0.235 156 D C 0.237 176.170 176.300 -0.612 0.000 1.160 156 D CA 0.499 53.916 54.000 -0.970 0.000 0.645 156 D CB -0.446 40.252 40.800 -0.170 0.000 1.039 156 D HN 0.230 nan 8.370 nan 0.000 0.423 157 L N 0.894 121.546 121.223 -0.952 0.000 2.360 157 L HA 0.315 4.654 4.340 -0.001 0.000 0.276 157 L C -0.409 176.243 176.870 -0.364 0.000 1.121 157 L CA 0.143 54.841 54.840 -0.237 0.000 0.845 157 L CB -0.051 42.028 42.059 0.033 0.000 1.143 157 L HN 0.029 nan 8.230 nan 0.000 0.452 158 Y N 4.859 125.194 120.300 0.058 0.000 2.581 158 Y HA 0.623 5.172 4.550 -0.001 0.000 0.345 158 Y C 0.013 175.721 175.900 -0.319 0.000 1.036 158 Y CA -0.743 57.220 58.100 -0.228 0.000 1.042 158 Y CB 2.113 40.281 38.460 -0.486 0.000 1.289 158 Y HN 0.495 nan 8.280 nan 0.000 0.471 159 M N 2.474 121.853 119.600 -0.367 0.000 2.277 159 M HA 0.346 4.825 4.480 -0.001 0.000 0.282 159 M C -2.055 174.110 176.300 -0.224 0.000 1.074 159 M CA -0.358 54.859 55.300 -0.139 0.000 0.954 159 M CB 2.009 34.630 32.600 0.035 0.000 1.672 159 M HN 0.671 nan 8.290 nan 0.000 0.471 160 W N 2.168 123.592 121.300 0.207 0.000 2.647 160 W HA 0.311 4.971 4.660 -0.001 0.000 0.353 160 W C 0.176 176.819 176.519 0.206 0.000 1.080 160 W CA -0.457 56.992 57.345 0.173 0.000 1.208 160 W CB 1.363 30.895 29.460 0.120 0.000 1.396 160 W HN 0.635 nan 8.180 nan 0.000 0.573 161 D N -0.172 120.464 120.400 0.393 0.000 2.460 161 D HA 0.042 4.682 4.640 -0.001 0.000 0.229 161 D C 0.116 176.573 176.300 0.261 0.000 1.170 161 D CA 0.073 54.261 54.000 0.314 0.000 0.827 161 D CB 0.108 41.046 40.800 0.230 0.000 0.973 161 D HN 0.137 nan 8.370 nan 0.000 0.496 162 S N -0.981 114.874 115.700 0.259 0.000 2.588 162 S HA 0.483 4.952 4.470 -0.001 0.000 0.275 162 S C -0.803 173.826 174.600 0.048 0.000 1.130 162 S CA -0.819 57.456 58.200 0.124 0.000 0.855 162 S CB 1.741 64.989 63.200 0.080 0.000 1.116 162 S HN -0.091 nan 8.310 nan 0.000 0.472 163 V N 3.425 123.318 119.914 -0.035 0.000 2.470 163 V HA 0.270 4.390 4.120 -0.001 0.000 0.276 163 V C -0.256 175.741 176.094 -0.162 0.000 1.040 163 V CA -0.386 61.849 62.300 -0.108 0.000 1.008 163 V CB 0.408 32.161 31.823 -0.117 0.000 0.990 163 V HN 0.747 nan 8.190 nan 0.000 0.477 164 L N 9.926 130.997 121.223 -0.253 0.000 2.331 164 L HA 0.423 4.763 4.340 -0.001 0.000 0.278 164 L C -1.675 175.012 176.870 -0.306 0.000 1.106 164 L CA -1.687 52.935 54.840 -0.362 0.000 0.824 164 L CB 0.783 42.492 42.059 -0.584 0.000 1.142 164 L HN 0.450 nan 8.230 nan 0.000 0.443 165 P HA 0.084 nan 4.420 nan 0.000 0.269 165 P C -2.147 174.970 177.300 -0.305 0.000 1.217 165 P CA -1.091 61.886 63.100 -0.206 0.000 0.783 165 P CB -0.077 31.528 31.700 -0.158 0.000 0.898 166 P HA -0.240 nan 4.420 nan 0.000 0.218 166 P C 1.162 178.232 177.300 -0.383 0.000 1.154 166 P CA 1.819 64.684 63.100 -0.392 0.000 0.872 166 P CB 0.017 31.720 31.700 0.005 0.000 0.790 167 E N 0.008 120.077 120.200 -0.218 0.000 2.033 167 E HA -0.204 4.146 4.350 -0.001 0.000 0.199 167 E C 1.995 178.462 176.600 -0.222 0.000 1.011 167 E CA 1.514 57.812 56.400 -0.170 0.000 0.815 167 E CB -0.919 28.709 29.700 -0.119 0.000 0.755 167 E HN 0.247 nan 8.360 nan 0.000 0.451 168 N N 0.404 118.941 118.700 -0.272 0.000 2.205 168 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 168 N C 1.609 176.897 175.510 -0.370 0.000 1.015 168 N CA 0.796 53.657 53.050 -0.315 0.000 0.862 168 N CB -0.128 38.125 38.487 -0.389 0.000 0.986 168 N HN 0.167 nan 8.380 nan 0.000 0.429 169 I N 0.801 121.089 120.570 -0.470 0.000 2.179 169 I HA -0.199 3.970 4.170 -0.001 0.000 0.242 169 I C 1.978 177.957 176.117 -0.230 0.000 1.088 169 I CA 0.967 61.972 61.300 -0.491 0.000 1.357 169 I CB -0.830 36.573 38.000 -0.996 0.000 1.051 169 I HN 0.131 nan 8.210 nan 0.000 0.409 170 L N -0.328 120.769 121.223 -0.210 0.000 2.141 170 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 170 L C 2.652 179.521 176.870 -0.003 0.000 1.094 170 L CA 0.776 55.614 54.840 -0.003 0.000 0.763 170 L CB -0.714 41.348 42.059 0.005 0.000 0.908 170 L HN 0.134 nan 8.230 nan 0.000 0.437 171 S N 0.046 115.697 115.700 -0.083 0.000 2.383 171 S HA -0.166 4.304 4.470 -0.001 0.000 0.229 171 S C 2.175 176.731 174.600 -0.072 0.000 1.030 171 S CA 1.358 59.507 58.200 -0.084 0.000 1.002 171 S CB -0.110 63.022 63.200 -0.113 0.000 0.829 171 S HN 0.510 nan 8.310 nan 0.000 0.467 172 A N 0.026 122.815 122.820 -0.051 0.000 1.897 172 A HA -0.050 4.270 4.320 -0.001 0.000 0.215 172 A C 1.943 179.502 177.584 -0.041 0.000 1.181 172 A CA 1.316 53.359 52.037 0.010 0.000 0.620 172 A CB -0.889 18.192 19.000 0.135 0.000 0.821 172 A HN 0.590 nan 8.150 nan 0.000 0.443 173 Y N 0.660 120.848 120.300 -0.187 0.000 2.165 173 Y HA -0.172 4.378 4.550 -0.001 0.000 0.286 173 Y C 1.904 177.625 175.900 -0.298 0.000 1.155 173 Y CA 2.158 59.995 58.100 -0.437 0.000 1.164 173 Y CB -0.570 37.835 38.460 -0.091 0.000 0.978 173 Y HN 0.402 nan 8.280 nan 0.000 0.513 174 Q N -0.253 119.375 119.800 -0.286 0.000 2.282 174 Q HA 0.234 4.573 4.340 -0.001 0.000 0.205 174 Q C 1.091 176.958 176.000 -0.221 0.000 0.915 174 Q CA 0.528 56.128 55.803 -0.337 0.000 0.949 174 Q CB -0.077 28.527 28.738 -0.223 0.000 1.035 174 Q HN 0.645 nan 8.270 nan 0.000 0.484 175 G N 0.468 109.154 108.800 -0.190 0.000 2.136 175 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.242 175 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.242 175 G C 0.222 175.075 174.900 -0.078 0.000 0.989 175 G CA 0.473 45.499 45.100 -0.124 0.000 0.682 175 G HN 0.381 nan 8.290 nan 0.000 0.522 176 T N -0.778 113.728 114.554 -0.082 0.000 3.410 176 T HA 0.606 4.956 4.350 -0.001 0.000 0.328 176 T C -2.388 172.269 174.700 -0.071 0.000 1.567 176 T CA -1.267 60.797 62.100 -0.060 0.000 1.626 176 T CB 2.483 71.320 68.868 -0.052 0.000 0.939 176 T HN 0.193 nan 8.240 nan 0.000 0.656 177 P HA 0.500 nan 4.420 nan 0.000 0.276 177 P C -0.171 177.105 177.300 -0.040 0.000 1.252 177 P CA -0.878 62.146 63.100 -0.128 0.000 0.802 177 P CB 0.756 32.204 31.700 -0.420 0.000 1.035 178 L N 2.131 123.398 121.223 0.074 0.000 2.453 178 L HA 0.337 4.676 4.340 -0.001 0.000 0.261 178 L C -1.974 175.090 176.870 0.323 0.000 1.179 178 L CA -1.460 53.477 54.840 0.162 0.000 0.813 178 L CB -0.487 41.624 42.059 0.086 0.000 1.110 178 L HN 0.315 nan 8.230 nan 0.000 0.466 179 P HA 0.184 nan 4.420 nan 0.000 0.271 179 P C -1.255 176.208 177.300 0.271 0.000 1.233 179 P CA -0.117 63.111 63.100 0.214 0.000 0.764 179 P CB 0.727 32.518 31.700 0.152 0.000 0.825 180 A N 3.582 126.414 122.820 0.020 0.000 2.306 180 A HA 0.451 4.770 4.320 -0.001 0.000 0.330 180 A C 0.819 178.347 177.584 -0.093 0.000 1.146 180 A CA -0.486 51.331 52.037 -0.366 0.000 0.827 180 A CB 0.556 18.968 19.000 -0.980 0.000 1.178 180 A HN 0.578 nan 8.150 nan 0.000 0.490 181 N N 1.107 119.779 118.700 -0.047 0.000 2.397 181 N HA 0.074 4.813 4.740 -0.001 0.000 0.190 181 N C 0.888 176.426 175.510 0.046 0.000 1.099 181 N CA 0.616 53.691 53.050 0.041 0.000 0.876 181 N CB -0.271 38.272 38.487 0.093 0.000 1.143 181 N HN 0.531 nan 8.380 nan 0.000 0.468 182 I N -0.470 120.123 120.570 0.040 0.000 2.270 182 I HA 0.056 4.226 4.170 -0.001 0.000 0.239 182 I C -0.229 175.929 176.117 0.068 0.000 1.080 182 I CA 0.720 62.068 61.300 0.079 0.000 1.383 182 I CB 0.091 38.166 38.000 0.124 0.000 1.097 182 I HN 0.001 nan 8.210 nan 0.000 0.420 183 L N 0.530 121.766 121.223 0.022 0.000 2.406 183 L HA 0.371 4.711 4.340 -0.001 0.000 0.272 183 L C -1.236 175.630 176.870 -0.006 0.000 0.980 183 L CA -0.137 54.732 54.840 0.048 0.000 0.831 183 L CB 1.489 43.614 42.059 0.110 0.000 1.253 183 L HN -0.053 nan 8.230 nan 0.000 0.406 184 D N 1.673 122.097 120.400 0.039 0.000 2.481 184 D HA 0.159 4.798 4.640 -0.001 0.000 0.246 184 D C 0.245 176.551 176.300 0.011 0.000 1.109 184 D CA -0.368 53.673 54.000 0.069 0.000 0.845 184 D CB 1.222 42.094 40.800 0.121 0.000 1.160 184 D HN 0.510 nan 8.370 nan 0.000 0.534 185 W N 3.294 124.324 121.300 -0.451 0.000 2.525 185 W HA -0.090 4.570 4.660 -0.000 0.000 0.259 185 W C 0.572 176.981 176.519 -0.183 0.000 1.253 185 W CA 0.716 57.805 57.345 -0.428 0.000 1.262 185 W CB 0.451 29.445 29.460 -0.776 0.000 1.122 185 W HN 0.613 nan 8.180 nan 0.000 0.607 186 Q N -0.382 119.456 119.800 0.064 0.000 2.425 186 Q HA 0.125 4.464 4.340 -0.001 0.000 0.204 186 Q C 0.727 176.715 176.000 -0.021 0.000 0.933 186 Q CA 0.584 56.411 55.803 0.039 0.000 0.939 186 Q CB 0.469 29.307 28.738 0.168 0.000 1.044 186 Q HN 0.110 nan 8.270 nan 0.000 0.513 187 A N 0.797 123.625 122.820 0.014 0.000 3.368 187 A HA 0.296 4.615 4.320 -0.001 0.000 0.211 187 A C -1.109 176.532 177.584 0.095 0.000 1.004 187 A CA -0.499 51.620 52.037 0.136 0.000 1.059 187 A CB 0.117 19.371 19.000 0.423 0.000 1.298 187 A HN 0.188 nan 8.150 nan 0.000 0.613 188 L N 1.054 122.263 121.223 -0.024 0.000 2.276 188 L HA 0.423 4.763 4.340 -0.001 0.000 0.286 188 L C -0.212 176.743 176.870 0.142 0.000 1.061 188 L CA -0.105 54.752 54.840 0.028 0.000 0.807 188 L CB 0.792 42.778 42.059 -0.122 0.000 1.177 188 L HN 0.444 nan 8.230 nan 0.000 0.429 189 N N 4.149 122.931 118.700 0.137 0.000 2.434 189 N HA 0.300 5.040 4.740 -0.001 0.000 0.272 189 N C -1.484 174.128 175.510 0.169 0.000 1.040 189 N CA -0.045 53.063 53.050 0.097 0.000 0.956 189 N CB 0.984 39.496 38.487 0.043 0.000 1.108 189 N HN 0.552 nan 8.380 nan 0.000 0.481 190 Y N -0.481 119.829 120.300 0.018 0.000 2.571 190 Y HA 0.552 5.102 4.550 -0.001 0.000 0.341 190 Y C -1.207 174.694 175.900 0.002 0.000 1.076 190 Y CA -1.093 57.030 58.100 0.038 0.000 1.029 190 Y CB 1.147 39.689 38.460 0.137 0.000 1.308 190 Y HN 0.243 nan 8.280 nan 0.000 0.461 191 E N 3.052 123.290 120.200 0.063 0.000 2.216 191 E HA 0.449 4.799 4.350 -0.001 0.000 0.260 191 E C -1.338 175.259 176.600 -0.006 0.000 0.880 191 E CA -0.666 55.709 56.400 -0.042 0.000 0.765 191 E CB 2.359 32.024 29.700 -0.058 0.000 1.174 191 E HN 0.640 nan 8.360 nan 0.000 0.417 192 I N 3.529 124.110 120.570 0.019 0.000 2.416 192 I HA 0.186 4.355 4.170 -0.001 0.000 0.288 192 I C 0.177 176.217 176.117 -0.128 0.000 1.051 192 I CA 0.062 61.326 61.300 -0.060 0.000 1.375 192 I CB 0.348 38.370 38.000 0.037 0.000 1.407 192 I HN 0.246 nan 8.210 nan 0.000 0.516 193 R N 4.796 125.142 120.500 -0.258 0.000 2.513 193 R HA 0.583 4.923 4.340 -0.001 0.000 0.301 193 R C 0.189 176.394 176.300 -0.159 0.000 0.968 193 R CA -0.248 55.698 56.100 -0.257 0.000 0.872 193 R CB 1.879 31.887 30.300 -0.487 0.000 1.177 193 R HN 0.897 nan 8.270 nan 0.000 0.444 194 G N 2.167 110.954 108.800 -0.021 0.000 2.525 194 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.248 194 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.248 194 G C -1.218 173.758 174.900 0.127 0.000 1.238 194 G CA -0.135 45.005 45.100 0.066 0.000 0.926 194 G HN 0.527 nan 8.290 nan 0.000 0.574 195 Y N 1.250 121.550 120.300 0.001 0.000 2.535 195 Y HA 0.600 5.149 4.550 -0.001 0.000 0.349 195 Y C 0.239 176.124 175.900 -0.024 0.000 0.992 195 Y CA -0.961 57.136 58.100 -0.005 0.000 1.248 195 Y CB 0.584 39.051 38.460 0.012 0.000 1.124 195 Y HN 1.218 nan 8.280 nan 0.000 0.520 196 V N 8.124 128.042 119.914 0.006 0.000 2.737 196 V HA 0.503 4.623 4.120 -0.001 0.000 0.298 196 V C -1.774 174.243 176.094 -0.128 0.000 1.163 196 V CA -0.701 61.439 62.300 -0.267 0.000 0.925 196 V CB 1.412 32.958 31.823 -0.462 0.000 1.037 196 V HN 0.474 nan 8.190 nan 0.000 0.433 197 I N 6.393 126.879 120.570 -0.140 0.000 2.707 197 I HA 0.556 4.726 4.170 -0.001 0.000 0.309 197 I C -0.021 176.113 176.117 0.029 0.000 1.001 197 I CA -0.848 60.450 61.300 -0.004 0.000 1.129 197 I CB 1.955 39.968 38.000 0.022 0.000 1.308 197 I HN 0.535 nan 8.210 nan 0.000 0.466 198 I N 4.307 124.905 120.570 0.047 0.000 2.339 198 I HA 0.359 4.529 4.170 -0.001 0.000 0.290 198 I C 0.158 176.279 176.117 0.007 0.000 0.994 198 I CA -0.404 60.901 61.300 0.008 0.000 1.191 198 I CB 0.915 38.886 38.000 -0.048 0.000 1.343 198 I HN 0.344 nan 8.210 nan 0.000 0.458 199 K N 6.641 127.050 120.400 0.015 0.000 2.480 199 K HA 0.549 4.869 4.320 -0.001 0.000 0.258 199 K C -2.749 173.862 176.600 0.018 0.000 0.990 199 K CA -1.794 54.508 56.287 0.025 0.000 0.857 199 K CB 2.586 35.116 32.500 0.050 0.000 1.384 199 K HN 0.165 nan 8.250 nan 0.000 0.446 200 P HA 0.035 nan 4.420 nan 0.000 0.268 200 P C -0.288 176.987 177.300 -0.041 0.000 1.204 200 P CA -0.532 62.557 63.100 -0.018 0.000 0.768 200 P CB 0.425 32.115 31.700 -0.016 0.000 0.842 201 L N 5.549 126.698 121.223 -0.123 0.000 2.385 201 L HA 0.095 4.434 4.340 -0.001 0.000 0.281 201 L C 0.764 177.429 176.870 -0.340 0.000 1.106 201 L CA 0.349 54.993 54.840 -0.327 0.000 0.856 201 L CB 0.011 41.810 42.059 -0.433 0.000 1.186 201 L HN 0.281 nan 8.230 nan 0.000 0.453 202 V N 2.913 122.639 119.914 -0.313 0.000 3.432 202 V HA 0.184 4.304 4.120 -0.001 0.000 0.298 202 V C 0.631 176.705 176.094 -0.035 0.000 1.464 202 V CA 0.002 62.233 62.300 -0.115 0.000 1.046 202 V CB -0.281 31.561 31.823 0.032 0.000 0.887 202 V HN 0.896 nan 8.190 nan 0.000 0.441 203 W N 0.231 121.533 121.300 0.003 0.000 3.223 203 W HA 0.728 5.388 4.660 -0.001 0.000 0.389 203 W C -0.350 176.116 176.519 -0.088 0.000 1.118 203 W CA -0.431 56.875 57.345 -0.066 0.000 1.902 203 W CB -0.536 28.823 29.460 -0.168 0.000 1.094 203 W HN 0.121 nan 8.180 nan 0.000 0.666 204 V N 0.000 119.811 119.914 -0.172 0.000 2.409 204 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 204 V CA 0.000 62.218 62.300 -0.137 0.000 1.235 204 V CB 0.000 31.679 31.823 -0.240 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556