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_I 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 0.000 175.306 175.328 -0.037 0.000 0.993 1 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 1 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 2 T N 1.857 116.450 114.554 0.066 0.000 2.841 2 T HA 0.121 4.471 4.350 -0.000 0.000 0.283 2 T C -0.616 174.011 174.700 -0.122 0.000 1.000 2 T CA -0.703 61.392 62.100 -0.008 0.000 0.977 2 T CB 1.853 70.782 68.868 0.102 0.000 0.979 2 T HN 0.579 nan 8.240 nan 0.000 0.446 3 D N 2.480 122.793 120.400 -0.144 0.000 2.365 3 D HA 0.191 4.830 4.640 -0.000 0.000 0.237 3 D C -0.058 176.104 176.300 -0.230 0.000 1.190 3 D CA -0.637 53.259 54.000 -0.175 0.000 0.867 3 D CB 0.647 41.376 40.800 -0.119 0.000 1.050 3 D HN 0.164 nan 8.370 nan 0.000 0.491 4 L N 2.876 123.852 121.223 -0.411 0.000 2.791 4 L HA 0.193 4.533 4.340 -0.000 0.000 0.239 4 L C 0.248 177.019 176.870 -0.165 0.000 1.203 4 L CA -0.039 54.452 54.840 -0.582 0.000 1.002 4 L CB -0.707 40.435 42.059 -1.527 0.000 1.295 4 L HN 0.207 nan 8.230 nan 0.000 0.504 5 S N 0.569 116.263 115.700 -0.011 0.000 2.546 5 S HA 0.353 4.823 4.470 -0.000 0.000 0.290 5 S C 1.382 176.023 174.600 0.068 0.000 1.262 5 S CA 0.494 58.763 58.200 0.114 0.000 1.083 5 S CB 0.084 63.324 63.200 0.067 0.000 0.859 5 S HN 0.672 nan 8.310 nan 0.000 0.495 6 G N 2.878 111.731 108.800 0.087 0.000 2.143 6 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 6 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 6 G C -0.188 174.708 174.900 -0.006 0.000 0.991 6 G CA 0.165 45.269 45.100 0.007 0.000 0.689 6 G HN 0.623 nan 8.290 nan 0.000 0.522 7 K N -0.626 119.808 120.400 0.057 0.000 2.395 7 K HA 0.805 5.125 4.320 -0.000 0.000 0.247 7 K C -0.194 176.466 176.600 0.100 0.000 0.973 7 K CA -0.645 55.653 56.287 0.018 0.000 0.828 7 K CB 3.078 35.536 32.500 -0.069 0.000 1.272 7 K HN 0.642 nan 8.250 nan 0.000 0.439 8 V N -1.839 118.106 119.914 0.050 0.000 2.962 8 V HA 0.566 4.686 4.120 -0.000 0.000 0.313 8 V C -0.942 175.181 176.094 0.048 0.000 1.099 8 V CA -1.170 61.212 62.300 0.136 0.000 0.971 8 V CB 1.153 33.138 31.823 0.270 0.000 1.028 8 V HN 0.530 nan 8.190 nan 0.000 0.430 9 F N 2.123 122.211 119.950 0.230 0.000 2.424 9 F HA 0.582 5.109 4.527 -0.000 0.000 0.356 9 F C 0.396 176.152 175.800 -0.074 0.000 1.110 9 F CA -0.451 57.531 58.000 -0.031 0.000 1.161 9 F CB 1.552 40.525 39.000 -0.045 0.000 1.115 9 F HN 0.502 nan 8.300 nan 0.000 0.507 10 V N 6.335 126.236 119.914 -0.022 0.000 2.370 10 V HA 0.442 4.562 4.120 -0.000 0.000 0.279 10 V C -0.945 174.940 176.094 -0.349 0.000 1.029 10 V CA -0.613 61.652 62.300 -0.057 0.000 0.870 10 V CB 0.455 32.280 31.823 0.004 0.000 0.984 10 V HN 0.488 nan 8.190 nan 0.000 0.451 11 F N 8.437 128.366 119.950 -0.034 0.000 2.351 11 F HA 0.478 5.005 4.527 -0.000 0.000 0.362 11 F C -1.573 174.065 175.800 -0.269 0.000 1.131 11 F CA -2.204 55.708 58.000 -0.147 0.000 1.187 11 F CB 1.150 40.114 39.000 -0.060 0.000 1.434 11 F HN 0.432 nan 8.300 nan 0.000 0.553 12 P HA -0.027 nan 4.420 nan 0.000 0.229 12 P C -0.632 176.560 177.300 -0.179 0.000 1.160 12 P CA 0.735 63.643 63.100 -0.319 0.000 0.777 12 P CB 0.292 31.586 31.700 -0.676 0.000 0.814 13 R N -1.826 118.604 120.500 -0.118 0.000 2.643 13 R HA 0.425 4.765 4.340 -0.000 0.000 0.269 13 R C -0.962 175.326 176.300 -0.019 0.000 1.037 13 R CA -0.909 55.172 56.100 -0.032 0.000 0.894 13 R CB 0.730 31.071 30.300 0.068 0.000 1.238 13 R HN -0.269 nan 8.270 nan 0.000 0.459 14 E N 1.734 121.917 120.200 -0.028 0.000 2.406 14 E HA 0.109 4.459 4.350 -0.000 0.000 0.258 14 E C -0.769 175.846 176.600 0.026 0.000 1.043 14 E CA 0.458 56.847 56.400 -0.018 0.000 0.929 14 E CB 0.512 30.199 29.700 -0.021 0.000 0.969 14 E HN 0.629 nan 8.360 nan 0.000 0.462 15 S N 1.635 117.358 115.700 0.038 0.000 2.671 15 S HA 0.329 4.799 4.470 -0.000 0.000 0.277 15 S C -0.499 174.147 174.600 0.077 0.000 1.165 15 S CA -0.967 57.276 58.200 0.071 0.000 0.822 15 S CB 1.823 65.087 63.200 0.106 0.000 1.150 15 S HN 0.279 nan 8.310 nan 0.000 0.479 16 V N 1.059 121.036 119.914 0.104 0.000 3.006 16 V HA 0.376 4.496 4.120 -0.000 0.000 0.357 16 V C 0.269 176.492 176.094 0.215 0.000 1.377 16 V CA 0.727 63.115 62.300 0.147 0.000 1.198 16 V CB -0.377 31.520 31.823 0.123 0.000 1.216 16 V HN 1.079 nan 8.190 nan 0.000 0.520 17 T N -0.901 113.770 114.554 0.195 0.000 3.232 17 T HA 0.213 4.563 4.350 -0.000 0.000 0.259 17 T C 0.058 174.951 174.700 0.322 0.000 0.987 17 T CA -0.047 62.201 62.100 0.247 0.000 1.096 17 T CB 0.234 69.210 68.868 0.181 0.000 1.131 17 T HN 0.376 nan 8.240 nan 0.000 0.445 18 D N 3.741 124.282 120.400 0.236 0.000 2.346 18 D HA 0.232 4.872 4.640 -0.000 0.000 0.260 18 D C -0.038 176.423 176.300 0.268 0.000 1.252 18 D CA 0.286 54.432 54.000 0.243 0.000 0.895 18 D CB 0.082 41.023 40.800 0.235 0.000 1.097 18 D HN 0.591 nan 8.370 nan 0.000 0.489 19 H N -1.120 117.987 119.070 0.062 0.000 3.012 19 H HA 0.511 5.067 4.556 -0.000 0.000 0.367 19 H C -1.500 173.839 175.328 0.018 0.000 1.211 19 H CA -1.099 54.944 56.048 -0.008 0.000 1.139 19 H CB 0.371 29.971 29.762 -0.269 0.000 1.838 19 H HN -0.028 nan 8.280 nan 0.000 0.550 20 V N 2.852 122.758 119.914 -0.013 0.000 2.347 20 V HA 0.152 4.272 4.120 -0.000 0.000 0.280 20 V C 0.003 176.040 176.094 -0.094 0.000 1.021 20 V CA -0.899 61.289 62.300 -0.187 0.000 0.847 20 V CB 0.929 32.508 31.823 -0.406 0.000 0.990 20 V HN 0.649 nan 8.190 nan 0.000 0.444 21 N N 4.350 123.002 118.700 -0.079 0.000 2.458 21 N HA 0.378 5.118 4.740 -0.000 0.000 0.270 21 N C -0.721 174.783 175.510 -0.010 0.000 1.102 21 N CA -0.418 52.620 53.050 -0.019 0.000 0.967 21 N CB 1.618 40.103 38.487 -0.004 0.000 1.078 21 N HN 0.357 nan 8.380 nan 0.000 0.471 22 L N 3.405 124.618 121.223 -0.017 0.000 2.309 22 L HA 0.555 4.895 4.340 -0.000 0.000 0.282 22 L C 0.250 177.126 176.870 0.011 0.000 1.036 22 L CA -0.623 54.241 54.840 0.041 0.000 0.806 22 L CB 0.989 43.091 42.059 0.071 0.000 1.220 22 L HN 0.410 nan 8.230 nan 0.000 0.429 23 I N -0.534 120.059 120.570 0.038 0.000 2.608 23 I HA 0.750 4.920 4.170 -0.000 0.000 0.295 23 I C -0.445 175.696 176.117 0.040 0.000 1.049 23 I CA -0.445 60.863 61.300 0.012 0.000 1.063 23 I CB 2.183 40.177 38.000 -0.011 0.000 1.248 23 I HN 0.529 nan 8.210 nan 0.000 0.424 24 T N 4.091 118.666 114.554 0.034 0.000 2.956 24 T HA 0.535 4.885 4.350 -0.000 0.000 0.312 24 T C -2.383 172.348 174.700 0.051 0.000 1.151 24 T CA -1.060 61.076 62.100 0.060 0.000 1.024 24 T CB 2.022 70.947 68.868 0.094 0.000 1.140 24 T HN 0.693 nan 8.240 nan 0.000 0.473 25 P HA 0.221 nan 4.420 nan 0.000 0.269 25 P C -0.084 177.256 177.300 0.065 0.000 1.461 25 P CA -0.256 62.874 63.100 0.050 0.000 0.809 25 P CB -0.348 31.380 31.700 0.048 0.000 1.503 26 L N 0.658 121.929 121.223 0.081 0.000 2.325 26 L HA 0.166 4.506 4.340 -0.000 0.000 0.284 26 L C 1.127 178.047 176.870 0.084 0.000 1.089 26 L CA 0.418 55.319 54.840 0.102 0.000 0.836 26 L CB 0.547 42.695 42.059 0.148 0.000 1.184 26 L HN -0.213 nan 8.230 nan 0.000 0.444 27 E N 2.367 122.609 120.200 0.071 0.000 2.641 27 E HA 0.171 4.521 4.350 -0.000 0.000 0.224 27 E C -0.246 176.384 176.600 0.049 0.000 0.951 27 E CA -0.028 56.405 56.400 0.055 0.000 1.102 27 E CB 0.507 30.229 29.700 0.037 0.000 1.091 27 E HN 0.423 nan 8.360 nan 0.000 0.507 28 K N 1.568 122.006 120.400 0.063 0.000 2.201 28 K HA 0.300 4.620 4.320 -0.000 0.000 0.278 28 K C -2.558 174.092 176.600 0.083 0.000 1.027 28 K CA -2.400 53.919 56.287 0.053 0.000 0.909 28 K CB 0.924 33.459 32.500 0.059 0.000 1.062 28 K HN -0.138 nan 8.250 nan 0.000 0.465 29 P HA -0.066 nan 4.420 nan 0.000 0.266 29 P C -0.877 176.538 177.300 0.191 0.000 1.195 29 P CA -0.456 62.702 63.100 0.096 0.000 0.768 29 P CB 0.398 32.092 31.700 -0.011 0.000 0.838 30 L N 3.203 124.582 121.223 0.260 0.000 2.380 30 L HA 0.130 4.469 4.340 -0.000 0.000 0.273 30 L C 1.409 178.570 176.870 0.484 0.000 1.138 30 L CA 0.689 55.733 54.840 0.340 0.000 0.832 30 L CB 0.269 42.513 42.059 0.308 0.000 1.124 30 L HN 0.520 nan 8.230 nan 0.000 0.454 31 Q N 1.855 121.920 119.800 0.442 0.000 2.581 31 Q HA 0.213 4.553 4.340 -0.000 0.000 0.222 31 Q C -0.392 175.733 176.000 0.209 0.000 0.904 31 Q CA 0.115 56.132 55.803 0.356 0.000 0.923 31 Q CB 0.798 29.727 28.738 0.318 0.000 1.117 31 Q HN 0.675 nan 8.270 nan 0.000 0.618 32 N N 0.096 118.929 118.700 0.222 0.000 2.272 32 N HA 0.443 5.183 4.740 -0.000 0.000 0.305 32 N C -1.254 174.455 175.510 0.330 0.000 1.103 32 N CA -0.319 52.808 53.050 0.129 0.000 0.791 32 N CB 1.851 40.356 38.487 0.029 0.000 1.356 32 N HN 0.175 nan 8.380 nan 0.000 0.486 33 F N -2.087 117.979 119.950 0.194 0.000 2.688 33 F HA 0.629 5.156 4.527 -0.000 0.000 0.308 33 F C -1.379 174.531 175.800 0.183 0.000 1.117 33 F CA -0.725 57.399 58.000 0.206 0.000 0.976 33 F CB 1.087 40.210 39.000 0.205 0.000 1.291 33 F HN 0.171 nan 8.300 nan 0.000 0.439 34 T N 3.894 118.718 114.554 0.450 0.000 2.841 34 T HA 0.717 5.067 4.350 -0.000 0.000 0.283 34 T C -1.644 173.408 174.700 0.585 0.000 1.000 34 T CA -0.519 61.804 62.100 0.372 0.000 0.977 34 T CB 1.764 70.745 68.868 0.189 0.000 0.979 34 T HN 0.874 nan 8.240 nan 0.000 0.446 35 L N 2.448 123.923 121.223 0.420 0.000 2.410 35 L HA 0.822 5.161 4.340 -0.000 0.000 0.270 35 L C -1.521 175.460 176.870 0.185 0.000 0.983 35 L CA -0.181 54.829 54.840 0.284 0.000 0.822 35 L CB 1.231 43.351 42.059 0.102 0.000 1.285 35 L HN 0.864 nan 8.230 nan 0.000 0.409 36 c N 4.602 123.329 118.600 0.213 0.000 2.698 36 c HA 0.905 5.475 4.570 -0.000 0.000 0.309 36 c C -0.758 173.370 174.090 0.064 0.000 1.186 36 c CA -0.893 55.439 56.329 0.006 0.000 1.474 36 c CB 0.927 43.572 42.510 0.225 0.000 2.020 36 c HN 0.815 nan 8.230 nan 0.000 0.474 37 F N -0.636 119.242 119.950 -0.119 0.000 2.817 37 F HA 0.751 5.278 4.527 -0.000 0.000 0.317 37 F C -0.904 174.835 175.800 -0.103 0.000 1.168 37 F CA -1.262 56.678 58.000 -0.099 0.000 0.911 37 F CB 0.976 39.943 39.000 -0.055 0.000 1.337 37 F HN 0.331 nan 8.300 nan 0.000 0.464 38 R N 1.018 121.700 120.500 0.304 0.000 2.445 38 R HA 0.860 5.200 4.340 -0.000 0.000 0.308 38 R C -1.226 175.450 176.300 0.626 0.000 0.961 38 R CA -0.974 55.381 56.100 0.425 0.000 0.862 38 R CB 1.942 32.477 30.300 0.392 0.000 1.144 38 R HN 0.960 nan 8.270 nan 0.000 0.447 39 A N 2.553 125.725 122.820 0.587 0.000 2.386 39 A HA 0.529 4.849 4.320 -0.000 0.000 0.311 39 A C -1.918 175.833 177.584 0.279 0.000 1.068 39 A CA -0.483 51.854 52.037 0.499 0.000 0.743 39 A CB 1.326 20.612 19.000 0.477 0.000 1.258 39 A HN 0.647 nan 8.150 nan 0.000 0.429 40 Y N 1.479 121.692 120.300 -0.145 0.000 2.327 40 Y HA 0.654 5.204 4.550 -0.000 0.000 0.325 40 Y C -0.318 175.457 175.900 -0.209 0.000 0.999 40 Y CA -0.971 56.835 58.100 -0.490 0.000 1.195 40 Y CB 1.649 39.197 38.460 -1.519 0.000 1.132 40 Y HN 0.839 nan 8.280 nan 0.000 0.455 41 S N 3.570 119.157 115.700 -0.188 0.000 2.533 41 S HA 0.361 4.831 4.470 -0.000 0.000 0.271 41 S C -0.607 173.829 174.600 -0.273 0.000 1.143 41 S CA -0.569 57.411 58.200 -0.366 0.000 0.891 41 S CB 0.914 63.872 63.200 -0.405 0.000 1.105 41 S HN 0.698 nan 8.310 nan 0.000 0.468 42 D N 2.971 123.167 120.400 -0.340 0.000 2.363 42 D HA 0.142 4.782 4.640 -0.000 0.000 0.214 42 D C 0.379 176.731 176.300 0.087 0.000 1.093 42 D CA -0.291 53.584 54.000 -0.209 0.000 0.837 42 D CB -0.201 40.389 40.800 -0.349 0.000 0.948 42 D HN 0.309 nan 8.370 nan 0.000 0.507 43 L N 1.476 122.675 121.223 -0.040 0.000 2.534 43 L HA 0.048 4.388 4.340 -0.000 0.000 0.271 43 L C 1.660 178.634 176.870 0.173 0.000 1.178 43 L CA 0.176 55.003 54.840 -0.023 0.000 0.907 43 L CB 0.887 42.766 42.059 -0.300 0.000 1.164 43 L HN -0.007 nan 8.230 nan 0.000 0.482 44 S N 4.614 120.383 115.700 0.115 0.000 2.387 44 S HA -0.018 4.452 4.470 -0.000 0.000 0.226 44 S C 1.227 175.793 174.600 -0.056 0.000 1.026 44 S CA 0.550 58.726 58.200 -0.040 0.000 0.972 44 S CB 0.082 63.272 63.200 -0.017 0.000 0.814 44 S HN 0.751 nan 8.310 nan 0.000 0.477 45 R N 0.698 121.212 120.500 0.024 0.000 2.697 45 R HA 0.656 4.996 4.340 -0.000 0.000 0.262 45 R C 0.207 176.525 176.300 0.030 0.000 1.255 45 R CA -0.094 56.016 56.100 0.017 0.000 1.136 45 R CB -0.112 30.210 30.300 0.037 0.000 1.169 45 R HN 0.144 nan 8.270 nan 0.000 0.594 46 A N 0.355 123.154 122.820 -0.035 0.000 2.354 46 A HA 0.479 4.799 4.320 -0.000 0.000 0.269 46 A C -1.046 176.470 177.584 -0.113 0.000 1.109 46 A CA -0.498 51.405 52.037 -0.224 0.000 0.800 46 A CB -0.082 18.833 19.000 -0.143 0.000 1.045 46 A HN 0.715 nan 8.150 nan 0.000 0.489 47 Y N -0.466 119.589 120.300 -0.407 0.000 2.624 47 Y HA 0.676 5.226 4.550 -0.000 0.000 0.334 47 Y C -0.262 175.486 175.900 -0.253 0.000 1.155 47 Y CA -0.836 57.150 58.100 -0.190 0.000 1.046 47 Y CB 0.824 39.282 38.460 -0.004 0.000 1.316 47 Y HN 0.613 nan 8.280 nan 0.000 0.457 48 S N 1.814 117.653 115.700 0.231 0.000 2.499 48 S HA 0.383 4.853 4.470 -0.000 0.000 0.279 48 S C 0.089 174.774 174.600 0.142 0.000 1.219 48 S CA -0.553 57.791 58.200 0.240 0.000 1.062 48 S CB 0.683 64.031 63.200 0.247 0.000 0.978 48 S HN 0.691 nan 8.310 nan 0.000 0.489 49 L N 3.893 125.177 121.223 0.103 0.000 2.084 49 L HA 0.486 4.826 4.340 -0.000 0.000 0.202 49 L C 0.296 177.067 176.870 -0.165 0.000 1.074 49 L CA 1.337 56.104 54.840 -0.121 0.000 0.757 49 L CB -0.756 41.355 42.059 0.086 0.000 0.918 49 L HN 0.809 nan 8.230 nan 0.000 0.444 50 F N -0.529 119.357 119.950 -0.107 0.000 2.579 50 F HA 0.459 4.986 4.527 -0.000 0.000 0.325 50 F C -0.288 175.539 175.800 0.045 0.000 1.162 50 F CA -0.642 57.312 58.000 -0.075 0.000 0.946 50 F CB 1.512 40.498 39.000 -0.023 0.000 1.211 50 F HN -0.251 nan 8.300 nan 0.000 0.447 51 S N 5.930 121.402 115.700 -0.381 0.000 2.478 51 S HA 0.554 5.024 4.470 -0.000 0.000 0.312 51 S C -1.996 172.461 174.600 -0.238 0.000 1.094 51 S CA -0.311 57.780 58.200 -0.182 0.000 1.081 51 S CB 0.708 63.831 63.200 -0.127 0.000 1.007 51 S HN 0.594 nan 8.310 nan 0.000 0.475 52 Y N 5.144 125.350 120.300 -0.157 0.000 2.333 52 Y HA 0.601 5.151 4.550 -0.000 0.000 0.324 52 Y C -1.323 174.582 175.900 0.008 0.000 1.033 52 Y CA -0.962 57.086 58.100 -0.086 0.000 1.224 52 Y CB 0.839 39.330 38.460 0.051 0.000 1.120 52 Y HN 0.689 nan 8.280 nan 0.000 0.457 53 N N 2.503 121.257 118.700 0.090 0.000 2.238 53 N HA 0.616 5.356 4.740 -0.000 0.000 0.302 53 N C -0.954 174.694 175.510 0.230 0.000 1.072 53 N CA -0.490 52.664 53.050 0.173 0.000 0.792 53 N CB 2.156 40.720 38.487 0.129 0.000 1.425 53 N HN 0.615 nan 8.380 nan 0.000 0.478 54 T N -2.087 112.611 114.554 0.241 0.000 2.940 54 T HA 0.401 4.751 4.350 -0.000 0.000 0.288 54 T C -0.042 174.585 174.700 -0.120 0.000 1.045 54 T CA -0.834 61.356 62.100 0.150 0.000 1.018 54 T CB 1.075 70.012 68.868 0.115 0.000 1.151 54 T HN 0.327 nan 8.240 nan 0.000 0.529 55 Q N 0.398 119.837 119.800 -0.601 0.000 2.362 55 Q HA 0.345 4.685 4.340 -0.000 0.000 0.305 55 Q C 1.498 177.362 176.000 -0.227 0.000 1.120 55 Q CA 1.859 57.289 55.803 -0.621 0.000 1.011 55 Q CB -0.834 27.555 28.738 -0.583 0.000 1.048 55 Q HN 1.324 nan 8.270 nan 0.000 0.386 56 G N 3.817 112.535 108.800 -0.138 0.000 2.168 56 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.263 56 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.263 56 G C -0.321 174.569 174.900 -0.018 0.000 0.977 56 G CA 0.214 45.279 45.100 -0.059 0.000 0.659 56 G HN 0.527 nan 8.290 nan 0.000 0.533 57 R N 0.564 121.065 120.500 0.003 0.000 2.388 57 R HA 0.443 4.783 4.340 -0.000 0.000 0.314 57 R C -1.092 175.242 176.300 0.057 0.000 0.959 57 R CA -0.748 55.375 56.100 0.039 0.000 0.851 57 R CB 1.439 31.786 30.300 0.079 0.000 1.168 57 R HN 0.333 nan 8.270 nan 0.000 0.472 58 D N 1.540 121.957 120.400 0.027 0.000 2.225 58 D HA 0.152 4.792 4.640 -0.000 0.000 0.249 58 D C -0.112 176.187 176.300 -0.001 0.000 1.052 58 D CA -0.042 53.967 54.000 0.015 0.000 0.909 58 D CB 0.710 41.499 40.800 -0.019 0.000 1.186 58 D HN 0.333 nan 8.370 nan 0.000 0.431 59 N N 1.668 120.362 118.700 -0.010 0.000 2.725 59 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 59 N C 0.484 176.020 175.510 0.044 0.000 1.031 59 N CA 0.966 53.996 53.050 -0.034 0.000 0.720 59 N CB -1.050 37.328 38.487 -0.182 0.000 0.930 59 N HN 0.609 nan 8.380 nan 0.000 0.543 60 E N 0.048 120.314 120.200 0.111 0.000 2.031 60 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 60 E C 0.440 177.062 176.600 0.038 0.000 0.994 60 E CA 1.087 57.563 56.400 0.127 0.000 0.800 60 E CB 0.145 30.000 29.700 0.259 0.000 0.752 60 E HN 0.441 nan 8.360 nan 0.000 0.447 61 L N 0.473 121.718 121.223 0.037 0.000 2.441 61 L HA 0.560 4.900 4.340 -0.000 0.000 0.270 61 L C -1.969 174.999 176.870 0.163 0.000 0.973 61 L CA -0.928 53.878 54.840 -0.056 0.000 0.842 61 L CB 1.726 43.494 42.059 -0.484 0.000 1.239 61 L HN 0.117 nan 8.230 nan 0.000 0.406 62 L N 5.611 126.974 121.223 0.232 0.000 2.493 62 L HA 0.742 5.082 4.340 -0.000 0.000 0.265 62 L C -1.550 175.576 176.870 0.426 0.000 0.954 62 L CA -0.357 54.669 54.840 0.310 0.000 0.844 62 L CB 2.394 44.539 42.059 0.143 0.000 1.302 62 L HN 0.370 nan 8.230 nan 0.000 0.405 63 V N 5.262 125.464 119.914 0.480 0.000 2.333 63 V HA 0.400 4.520 4.120 -0.000 0.000 0.274 63 V C -1.012 175.375 176.094 0.489 0.000 1.028 63 V CA -0.383 62.239 62.300 0.537 0.000 0.851 63 V CB 0.858 33.043 31.823 0.604 0.000 1.000 63 V HN 0.678 nan 8.190 nan 0.000 0.456 64 Y N 4.333 124.815 120.300 0.304 0.000 2.462 64 Y HA 0.568 5.118 4.550 -0.000 0.000 0.346 64 Y C -0.151 175.757 175.900 0.014 0.000 0.976 64 Y CA -1.182 57.002 58.100 0.140 0.000 1.044 64 Y CB 1.904 40.462 38.460 0.164 0.000 1.230 64 Y HN 0.553 nan 8.280 nan 0.000 0.455 65 K N 5.125 125.123 120.400 -0.670 0.000 2.293 65 K HA 0.246 4.566 4.320 -0.000 0.000 0.267 65 K C 0.227 176.292 176.600 -0.892 0.000 1.010 65 K CA -0.331 55.486 56.287 -0.782 0.000 0.875 65 K CB 0.915 32.821 32.500 -0.990 0.000 1.106 65 K HN 0.838 nan 8.250 nan 0.000 0.450 66 E N 4.343 124.243 120.200 -0.499 0.000 2.076 66 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 66 E C 0.436 176.858 176.600 -0.296 0.000 0.979 66 E CA 0.883 57.106 56.400 -0.295 0.000 0.807 66 E CB 0.221 29.886 29.700 -0.059 0.000 0.761 66 E HN 0.621 nan 8.360 nan 0.000 0.454 67 R N -0.745 119.558 120.500 -0.329 0.000 3.014 67 R HA 0.453 4.793 4.340 -0.000 0.000 0.262 67 R C -0.823 175.277 176.300 -0.333 0.000 1.066 67 R CA -0.820 55.108 56.100 -0.287 0.000 0.939 67 R CB 0.730 30.910 30.300 -0.200 0.000 1.372 67 R HN -0.177 nan 8.270 nan 0.000 0.431 68 V N 1.320 121.058 119.914 -0.292 0.000 2.585 68 V HA 0.294 4.414 4.120 -0.000 0.000 0.296 68 V C 1.264 177.241 176.094 -0.194 0.000 1.035 68 V CA 1.627 63.771 62.300 -0.261 0.000 1.084 68 V CB 0.626 32.268 31.823 -0.302 0.000 0.953 68 V HN 1.026 nan 8.190 nan 0.000 0.483 69 G N 4.075 112.783 108.800 -0.154 0.000 2.198 69 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 69 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 69 G C -0.038 174.786 174.900 -0.126 0.000 1.025 69 G CA 0.411 45.477 45.100 -0.057 0.000 0.769 69 G HN 0.746 nan 8.290 nan 0.000 0.507 70 E N -0.861 119.118 120.200 -0.368 0.000 2.265 70 E HA 0.516 4.866 4.350 -0.000 0.000 0.262 70 E C -1.247 175.005 176.600 -0.581 0.000 0.889 70 E CA -0.684 55.521 56.400 -0.324 0.000 0.789 70 E CB 1.278 30.842 29.700 -0.228 0.000 1.221 70 E HN 0.271 nan 8.360 nan 0.000 0.414 71 Y N 0.578 120.690 120.300 -0.314 0.000 2.409 71 Y HA 0.442 4.992 4.550 -0.000 0.000 0.343 71 Y C 0.119 175.833 175.900 -0.311 0.000 0.973 71 Y CA -0.626 57.199 58.100 -0.458 0.000 1.064 71 Y CB 2.334 40.209 38.460 -0.974 0.000 1.207 71 Y HN 0.254 nan 8.280 nan 0.000 0.452 72 S N 3.289 119.079 115.700 0.150 0.000 2.532 72 S HA 0.584 5.054 4.470 -0.000 0.000 0.299 72 S C -1.589 173.346 174.600 0.560 0.000 1.105 72 S CA -0.617 57.774 58.200 0.319 0.000 1.018 72 S CB 1.209 64.570 63.200 0.268 0.000 1.021 72 S HN 0.542 nan 8.310 nan 0.000 0.483 73 L N 3.962 125.472 121.223 0.479 0.000 2.322 73 L HA 0.641 4.981 4.340 -0.000 0.000 0.281 73 L C -1.889 175.048 176.870 0.111 0.000 1.014 73 L CA -0.306 54.733 54.840 0.332 0.000 0.815 73 L CB 0.689 42.827 42.059 0.130 0.000 1.247 73 L HN 0.613 nan 8.230 nan 0.000 0.421 74 Y N 5.903 126.269 120.300 0.110 0.000 2.342 74 Y HA 0.549 5.099 4.550 -0.000 0.000 0.338 74 Y C -0.212 175.645 175.900 -0.072 0.000 0.965 74 Y CA -0.576 57.538 58.100 0.023 0.000 1.159 74 Y CB 1.302 39.774 38.460 0.020 0.000 1.157 74 Y HN 0.356 nan 8.280 nan 0.000 0.486 75 I N 2.979 123.507 120.570 -0.071 0.000 2.389 75 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 75 I C 0.901 176.847 176.117 -0.286 0.000 0.999 75 I CA -0.677 60.465 61.300 -0.263 0.000 1.129 75 I CB 1.053 38.657 38.000 -0.661 0.000 1.288 75 I HN 0.883 nan 8.210 nan 0.000 0.444 76 G N 5.989 114.642 108.800 -0.244 0.000 2.305 76 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.287 76 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.287 76 G C 0.968 175.656 174.900 -0.355 0.000 1.036 76 G CA 1.047 45.922 45.100 -0.376 0.000 0.887 76 G HN 0.842 nan 8.290 nan 0.000 0.505 77 R N -2.902 117.525 120.500 -0.122 0.000 3.185 77 R HA -0.175 4.165 4.340 -0.000 0.000 0.363 77 R C 0.955 177.336 176.300 0.135 0.000 0.469 77 R CA 1.655 57.746 56.100 -0.014 0.000 1.474 77 R CB -1.488 28.745 30.300 -0.112 0.000 1.772 77 R HN 0.756 nan 8.270 nan 0.000 0.336 78 H N 1.726 120.790 119.070 -0.011 0.000 2.679 78 H HA 0.342 4.898 4.556 -0.000 0.000 0.369 78 H C 0.395 175.612 175.328 -0.184 0.000 1.178 78 H CA 0.200 56.204 56.048 -0.073 0.000 1.419 78 H CB 0.715 30.409 29.762 -0.113 0.000 1.458 78 H HN 0.093 nan 8.280 nan 0.000 0.605 79 K N 1.041 121.318 120.400 -0.204 0.000 2.482 79 K HA 0.520 4.840 4.320 -0.000 0.000 0.257 79 K C -1.525 174.932 176.600 -0.239 0.000 0.969 79 K CA -0.836 55.148 56.287 -0.506 0.000 0.842 79 K CB 2.123 33.782 32.500 -1.401 0.000 1.359 79 K HN 0.461 nan 8.250 nan 0.000 0.441 80 V N -1.784 118.040 119.914 -0.150 0.000 2.914 80 V HA 0.725 4.845 4.120 -0.000 0.000 0.314 80 V C -0.997 175.131 176.094 0.056 0.000 1.084 80 V CA -0.468 61.821 62.300 -0.020 0.000 0.963 80 V CB 1.790 33.643 31.823 0.050 0.000 1.025 80 V HN 0.846 nan 8.190 nan 0.000 0.432 81 T N 2.471 117.061 114.554 0.061 0.000 2.928 81 T HA 0.654 5.004 4.350 -0.000 0.000 0.296 81 T C -0.510 174.225 174.700 0.059 0.000 1.000 81 T CA -0.296 61.842 62.100 0.064 0.000 0.989 81 T CB 1.613 70.485 68.868 0.007 0.000 1.005 81 T HN 0.911 nan 8.240 nan 0.000 0.442 82 S N 2.335 118.062 115.700 0.045 0.000 2.526 82 S HA 0.586 5.056 4.470 -0.000 0.000 0.293 82 S C -0.507 174.073 174.600 -0.034 0.000 1.092 82 S CA -0.895 57.315 58.200 0.016 0.000 0.980 82 S CB 1.665 64.911 63.200 0.075 0.000 1.048 82 S HN 0.491 nan 8.310 nan 0.000 0.483 83 K N 1.117 121.502 120.400 -0.026 0.000 2.098 83 K HA 0.770 5.090 4.320 -0.000 0.000 0.258 83 K C -1.066 175.525 176.600 -0.014 0.000 0.973 83 K CA -0.493 55.780 56.287 -0.022 0.000 0.898 83 K CB 1.673 34.155 32.500 -0.029 0.000 1.057 83 K HN 0.300 nan 8.250 nan 0.000 0.447 84 V N 3.476 123.399 119.914 0.014 0.000 3.012 84 V HA 0.422 4.542 4.120 -0.000 0.000 0.307 84 V C -1.372 174.737 176.094 0.026 0.000 1.166 84 V CA -0.916 61.390 62.300 0.011 0.000 0.974 84 V CB 1.845 33.673 31.823 0.010 0.000 1.040 84 V HN 0.630 nan 8.190 nan 0.000 0.428 85 I N 5.754 126.332 120.570 0.013 0.000 2.452 85 I HA 0.411 4.581 4.170 -0.000 0.000 0.287 85 I C 0.150 176.297 176.117 0.049 0.000 1.079 85 I CA 0.501 61.816 61.300 0.025 0.000 1.387 85 I CB 0.536 38.544 38.000 0.013 0.000 1.404 85 I HN 0.767 nan 8.210 nan 0.000 0.522 86 E N 5.781 126.024 120.200 0.073 0.000 2.352 86 E HA 0.463 4.813 4.350 -0.000 0.000 0.280 86 E C -1.533 175.145 176.600 0.129 0.000 0.930 86 E CA -1.223 55.242 56.400 0.108 0.000 0.765 86 E CB 1.488 31.280 29.700 0.153 0.000 1.219 86 E HN 0.307 nan 8.360 nan 0.000 0.434 87 K N 1.667 122.147 120.400 0.135 0.000 2.270 87 K HA 0.360 4.680 4.320 -0.000 0.000 0.276 87 K C -1.023 175.711 176.600 0.223 0.000 1.023 87 K CA -0.357 56.019 56.287 0.148 0.000 0.955 87 K CB 0.654 33.217 32.500 0.105 0.000 0.975 87 K HN 0.463 nan 8.250 nan 0.000 0.471 88 F N 4.003 123.987 119.950 0.056 0.000 2.547 88 F HA 0.451 4.978 4.527 -0.000 0.000 0.316 88 F C -2.380 173.444 175.800 0.040 0.000 1.121 88 F CA -2.158 55.874 58.000 0.054 0.000 0.911 88 F CB 1.142 40.164 39.000 0.037 0.000 1.179 88 F HN 0.405 nan 8.300 nan 0.000 0.443 89 P HA 0.768 nan 4.420 nan 0.000 0.286 89 P C -1.840 175.438 177.300 -0.037 0.000 1.261 89 P CA -0.515 62.275 63.100 -0.516 0.000 0.821 89 P CB 1.822 33.088 31.700 -0.724 0.000 1.013 90 A N 2.531 125.445 122.820 0.156 0.000 2.594 90 A HA 0.661 4.980 4.320 -0.000 0.000 0.295 90 A C -3.040 174.687 177.584 0.238 0.000 1.071 90 A CA -1.379 50.781 52.037 0.205 0.000 0.685 90 A CB 0.827 19.913 19.000 0.143 0.000 1.285 90 A HN 0.360 nan 8.150 nan 0.000 0.405 91 P HA 0.354 nan 4.420 nan 0.000 0.268 91 P C -0.725 176.702 177.300 0.213 0.000 1.204 91 P CA 0.003 63.108 63.100 0.007 0.000 0.768 91 P CB 0.997 32.665 31.700 -0.053 0.000 0.842 92 V N 3.593 123.680 119.914 0.287 0.000 2.735 92 V HA 0.335 4.455 4.120 -0.000 0.000 0.310 92 V C -0.978 175.302 176.094 0.311 0.000 1.061 92 V CA -0.683 61.783 62.300 0.277 0.000 0.913 92 V CB 1.741 33.722 31.823 0.264 0.000 1.005 92 V HN 0.592 nan 8.190 nan 0.000 0.428 93 H N 6.727 125.891 119.070 0.158 0.000 2.541 93 H HA 0.498 5.054 4.556 -0.000 0.000 0.316 93 H C -1.054 174.235 175.328 -0.064 0.000 1.043 93 H CA -0.388 55.728 56.048 0.114 0.000 1.232 93 H CB 1.220 31.135 29.762 0.254 0.000 1.406 93 H HN 0.564 nan 8.280 nan 0.000 0.469 94 I N 5.103 125.322 120.570 -0.584 0.000 2.359 94 I HA 0.191 4.361 4.170 -0.000 0.000 0.294 94 I C -0.102 175.645 176.117 -0.616 0.000 0.987 94 I CA -0.501 60.452 61.300 -0.577 0.000 1.225 94 I CB 1.336 38.917 38.000 -0.698 0.000 1.366 94 I HN 0.454 nan 8.210 nan 0.000 0.466 95 c N 5.483 123.980 118.600 -0.171 0.000 2.507 95 c HA 0.757 5.327 4.570 -0.000 0.000 0.319 95 c C -0.309 173.826 174.090 0.075 0.000 1.208 95 c CA -0.636 55.669 56.329 -0.041 0.000 1.619 95 c CB 1.848 44.384 42.510 0.043 0.000 2.230 95 c HN 0.591 nan 8.230 nan 0.000 0.492 96 V N 3.868 123.785 119.914 0.006 0.000 2.733 96 V HA 0.845 4.965 4.120 -0.000 0.000 0.306 96 V C -0.399 175.639 176.094 -0.092 0.000 1.084 96 V CA 0.113 62.319 62.300 -0.157 0.000 0.905 96 V CB 2.168 33.772 31.823 -0.364 0.000 1.010 96 V HN 1.097 nan 8.190 nan 0.000 0.424 97 S N 5.368 120.958 115.700 -0.183 0.000 2.638 97 S HA 0.883 5.352 4.470 -0.000 0.000 0.302 97 S C -1.412 172.966 174.600 -0.369 0.000 1.096 97 S CA -0.672 57.344 58.200 -0.307 0.000 0.953 97 S CB 2.054 65.146 63.200 -0.180 0.000 1.107 97 S HN 1.339 nan 8.310 nan 0.000 0.503 98 W N 1.114 121.906 121.300 -0.847 0.000 3.274 98 W HA 0.581 5.241 4.660 -0.000 0.000 0.327 98 W C -1.619 174.672 176.519 -0.380 0.000 1.172 98 W CA -0.373 56.622 57.345 -0.585 0.000 1.217 98 W CB 1.466 30.559 29.460 -0.610 0.000 1.376 98 W HN 0.930 nan 8.180 nan 0.000 0.507 99 E N 3.863 123.481 120.200 -0.970 0.000 2.216 99 E HA 0.239 4.589 4.350 -0.000 0.000 0.260 99 E C 0.073 175.979 176.600 -1.157 0.000 0.880 99 E CA -0.090 55.824 56.400 -0.810 0.000 0.765 99 E CB 2.247 31.683 29.700 -0.439 0.000 1.174 99 E HN 0.390 nan 8.360 nan 0.000 0.417 100 S N 2.655 117.661 115.700 -1.157 0.000 2.382 100 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 100 S C 1.728 176.023 174.600 -0.508 0.000 1.027 100 S CA 2.122 59.712 58.200 -1.018 0.000 0.991 100 S CB -0.070 62.711 63.200 -0.699 0.000 0.823 100 S HN 0.632 nan 8.310 nan 0.000 0.469 101 S N 1.200 116.675 115.700 -0.375 0.000 2.382 101 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 101 S C 2.022 176.508 174.600 -0.190 0.000 1.027 101 S CA 1.461 59.526 58.200 -0.225 0.000 0.991 101 S CB -0.730 62.371 63.200 -0.164 0.000 0.823 101 S HN 0.715 nan 8.310 nan 0.000 0.469 102 S N 0.215 115.774 115.700 -0.235 0.000 2.475 102 S HA 0.498 4.968 4.470 -0.000 0.000 0.224 102 S C 1.750 176.254 174.600 -0.161 0.000 1.042 102 S CA 0.409 58.506 58.200 -0.172 0.000 0.935 102 S CB -0.512 62.591 63.200 -0.163 0.000 0.801 102 S HN 1.409 nan 8.310 nan 0.000 0.509 103 G N 1.437 110.072 108.800 -0.275 0.000 2.143 103 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.249 103 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.249 103 G C -0.019 174.850 174.900 -0.052 0.000 0.981 103 G CA 0.084 45.105 45.100 -0.132 0.000 0.665 103 G HN 0.479 nan 8.290 nan 0.000 0.528 104 I N 1.569 122.031 120.570 -0.179 0.000 2.471 104 I HA 0.494 4.664 4.170 -0.000 0.000 0.286 104 I C 1.018 177.128 176.117 -0.010 0.000 1.079 104 I CA -0.114 61.144 61.300 -0.071 0.000 1.398 104 I CB 0.801 38.745 38.000 -0.094 0.000 1.403 104 I HN 0.365 nan 8.210 nan 0.000 0.530 105 A N 6.793 129.671 122.820 0.097 0.000 2.301 105 A HA 0.481 4.801 4.320 -0.000 0.000 0.298 105 A C 0.014 177.581 177.584 -0.029 0.000 1.185 105 A CA -0.505 51.566 52.037 0.057 0.000 0.830 105 A CB 0.542 19.572 19.000 0.050 0.000 1.112 105 A HN 0.759 nan 8.150 nan 0.000 0.508 106 E N 1.349 121.500 120.200 -0.082 0.000 2.191 106 E HA 0.485 4.835 4.350 -0.000 0.000 0.263 106 E C -1.732 174.855 176.600 -0.021 0.000 0.881 106 E CA -0.223 56.178 56.400 0.001 0.000 0.757 106 E CB 1.198 30.970 29.700 0.120 0.000 1.147 106 E HN 0.554 nan 8.360 nan 0.000 0.414 107 F N 2.397 122.362 119.950 0.026 0.000 2.422 107 F HA 0.465 4.992 4.527 -0.000 0.000 0.333 107 F C -0.742 175.003 175.800 -0.093 0.000 1.095 107 F CA -0.337 57.670 58.000 0.011 0.000 1.038 107 F CB 0.957 39.922 39.000 -0.059 0.000 1.156 107 F HN 0.402 nan 8.300 nan 0.000 0.483 108 W N 5.616 126.977 121.300 0.103 0.000 2.715 108 W HA 0.589 5.249 4.660 -0.000 0.000 0.331 108 W C -1.376 175.082 176.519 -0.102 0.000 1.031 108 W CA -0.540 56.791 57.345 -0.022 0.000 1.237 108 W CB 1.332 30.770 29.460 -0.038 0.000 1.378 108 W HN 0.028 nan 8.180 nan 0.000 0.454 109 I N 4.940 125.502 120.570 -0.015 0.000 2.382 109 I HA 0.150 4.320 4.170 -0.000 0.000 0.286 109 I C -0.106 175.940 176.117 -0.119 0.000 1.002 109 I CA -1.050 60.172 61.300 -0.130 0.000 1.135 109 I CB 1.347 39.190 38.000 -0.262 0.000 1.288 109 I HN 0.538 nan 8.210 nan 0.000 0.448 110 N N 5.056 123.668 118.700 -0.146 0.000 2.714 110 N HA -0.205 4.535 4.740 -0.000 0.000 0.252 110 N C 1.094 176.066 175.510 -0.897 0.000 1.014 110 N CA 1.262 54.026 53.050 -0.478 0.000 0.735 110 N CB -1.252 37.147 38.487 -0.147 0.000 0.924 110 N HN 1.111 nan 8.380 nan 0.000 0.540 111 G N -2.421 105.947 108.800 -0.720 0.000 2.155 111 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 111 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 111 G C 0.128 175.125 174.900 0.162 0.000 0.983 111 G CA 0.834 45.743 45.100 -0.319 0.000 0.676 111 G HN 0.595 nan 8.290 nan 0.000 0.528 112 T N 2.975 117.558 114.554 0.049 0.000 2.797 112 T HA 0.600 4.950 4.350 -0.000 0.000 0.279 112 T C -2.472 171.955 174.700 -0.454 0.000 0.991 112 T CA -0.965 61.066 62.100 -0.114 0.000 0.979 112 T CB 2.913 71.704 68.868 -0.128 0.000 0.943 112 T HN 0.120 nan 8.240 nan 0.000 0.444 113 P HA 0.333 nan 4.420 nan 0.000 0.280 113 P C -0.509 176.404 177.300 -0.645 0.000 1.244 113 P CA -0.451 61.791 63.100 -1.430 0.000 0.784 113 P CB 0.860 31.670 31.700 -1.483 0.000 0.913 114 L N 2.290 123.223 121.223 -0.483 0.000 2.544 114 L HA 0.445 4.785 4.340 -0.000 0.000 0.256 114 L C 0.608 177.371 176.870 -0.178 0.000 1.097 114 L CA -1.594 53.104 54.840 -0.235 0.000 0.812 114 L CB 0.155 42.144 42.059 -0.117 0.000 1.440 114 L HN 0.062 nan 8.230 nan 0.000 0.496 115 V N 0.873 120.733 119.914 -0.091 0.000 2.540 115 V HA -0.024 4.096 4.120 -0.000 0.000 0.297 115 V C 0.539 176.620 176.094 -0.021 0.000 1.024 115 V CA -0.066 62.200 62.300 -0.057 0.000 1.105 115 V CB -0.003 31.802 31.823 -0.031 0.000 0.938 115 V HN 0.551 nan 8.190 nan 0.000 0.482 116 K N 4.590 124.969 120.400 -0.034 0.000 2.448 116 K HA 0.212 4.532 4.320 -0.000 0.000 0.278 116 K C -0.037 176.570 176.600 0.013 0.000 1.009 116 K CA 0.105 56.386 56.287 -0.009 0.000 0.995 116 K CB 0.365 32.851 32.500 -0.023 0.000 0.917 116 K HN 0.512 nan 8.250 nan 0.000 0.481 117 K N 0.682 121.103 120.400 0.035 0.000 2.443 117 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 117 K C -0.472 176.158 176.600 0.051 0.000 0.972 117 K CA -0.913 55.399 56.287 0.043 0.000 0.833 117 K CB 2.290 34.833 32.500 0.071 0.000 1.317 117 K HN 0.773 nan 8.250 nan 0.000 0.441 118 G N 1.068 109.897 108.800 0.048 0.000 2.591 118 G HA2 0.764 4.724 3.960 -0.000 0.000 0.306 118 G HA3 0.764 4.724 3.960 -0.000 0.000 0.306 118 G C -1.136 173.819 174.900 0.091 0.000 1.334 118 G CA -0.684 44.459 45.100 0.071 0.000 0.981 118 G HN 0.523 nan 8.290 nan 0.000 0.491 119 L N -1.052 120.281 121.223 0.183 0.000 2.653 119 L HA 0.724 5.064 4.340 -0.000 0.000 0.257 119 L C 0.110 177.176 176.870 0.327 0.000 0.969 119 L CA -1.374 53.572 54.840 0.177 0.000 0.869 119 L CB 1.763 43.887 42.059 0.108 0.000 1.439 119 L HN 0.615 nan 8.230 nan 0.000 0.414 120 R N 1.102 121.753 120.500 0.252 0.000 3.225 120 R HA -0.204 4.135 4.340 -0.000 0.000 0.245 120 R C -0.153 176.395 176.300 0.412 0.000 0.928 120 R CA 0.982 57.262 56.100 0.301 0.000 0.632 120 R CB -1.200 29.189 30.300 0.148 0.000 1.038 120 R HN 0.885 nan 8.270 nan 0.000 0.461 121 Q N 0.119 120.052 119.800 0.223 0.000 2.300 121 Q HA 0.168 4.508 4.340 -0.000 0.000 0.280 121 Q C 1.346 177.398 176.000 0.087 0.000 1.033 121 Q CA 1.387 57.250 55.803 0.100 0.000 0.903 121 Q CB 0.455 29.212 28.738 0.033 0.000 1.195 121 Q HN 0.531 nan 8.270 nan 0.000 0.386 122 G N 2.900 111.686 108.800 -0.022 0.000 2.205 122 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.261 122 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.261 122 G C -0.358 174.464 174.900 -0.130 0.000 0.980 122 G CA 0.332 45.374 45.100 -0.097 0.000 0.632 122 G HN 0.720 nan 8.290 nan 0.000 0.533 123 Y N 0.405 120.689 120.300 -0.027 0.000 2.326 123 Y HA 0.588 5.138 4.550 -0.000 0.000 0.333 123 Y C -0.192 175.706 175.900 -0.004 0.000 1.240 123 Y CA -0.799 57.342 58.100 0.068 0.000 1.365 123 Y CB 0.377 38.967 38.460 0.218 0.000 1.289 123 Y HN 0.024 nan 8.280 nan 0.000 0.548 124 F N 4.944 124.585 119.950 -0.515 0.000 2.449 124 F HA 0.370 4.897 4.527 -0.000 0.000 0.342 124 F C -0.315 175.102 175.800 -0.639 0.000 1.127 124 F CA -1.110 56.708 58.000 -0.304 0.000 0.975 124 F CB 1.326 40.210 39.000 -0.193 0.000 1.146 124 F HN 0.384 nan 8.300 nan 0.000 0.444 125 V N 2.006 121.957 119.914 0.063 0.000 2.555 125 V HA 0.328 4.448 4.120 -0.000 0.000 0.286 125 V C 0.212 176.382 176.094 0.126 0.000 1.044 125 V CA -0.457 61.900 62.300 0.095 0.000 1.026 125 V CB 0.874 32.733 31.823 0.059 0.000 0.981 125 V HN 0.814 nan 8.190 nan 0.000 0.480 126 E N 3.990 124.279 120.200 0.149 0.000 2.398 126 E HA 0.515 4.865 4.350 -0.000 0.000 0.263 126 E C 0.530 177.268 176.600 0.229 0.000 1.046 126 E CA 0.463 56.953 56.400 0.150 0.000 0.908 126 E CB 1.155 30.935 29.700 0.134 0.000 0.963 126 E HN 1.134 nan 8.360 nan 0.000 0.431 127 A N 2.891 125.803 122.820 0.153 0.000 2.257 127 A HA 0.243 4.563 4.320 -0.000 0.000 0.290 127 A C -0.404 177.248 177.584 0.115 0.000 1.201 127 A CA -0.337 51.794 52.037 0.157 0.000 0.863 127 A CB 0.372 19.432 19.000 0.099 0.000 1.256 127 A HN 0.790 nan 8.150 nan 0.000 0.506 128 Q N -1.320 118.533 119.800 0.087 0.000 2.453 128 Q HA -0.127 4.213 4.340 -0.000 0.000 0.350 128 Q C -2.364 173.690 176.000 0.089 0.000 1.447 128 Q CA 0.483 56.328 55.803 0.072 0.000 0.968 128 Q CB -1.601 27.177 28.738 0.066 0.000 1.175 128 Q HN 0.647 nan 8.270 nan 0.000 0.354 129 P HA 0.423 nan 4.420 nan 0.000 0.286 129 P C -0.867 176.298 177.300 -0.226 0.000 1.292 129 P CA -0.644 62.320 63.100 -0.226 0.000 0.842 129 P CB 1.109 32.215 31.700 -0.992 0.000 1.207 130 K N 0.441 120.652 120.400 -0.315 0.000 2.394 130 K HA 0.548 4.868 4.320 -0.000 0.000 0.260 130 K C -0.811 175.585 176.600 -0.341 0.000 0.967 130 K CA -0.300 55.770 56.287 -0.362 0.000 0.855 130 K CB 0.324 32.509 32.500 -0.525 0.000 1.101 130 K HN 0.348 nan 8.250 nan 0.000 0.433 131 I N 4.809 125.198 120.570 -0.302 0.000 2.339 131 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 131 I C -0.455 175.503 176.117 -0.265 0.000 0.994 131 I CA -1.082 60.011 61.300 -0.345 0.000 1.191 131 I CB 1.474 39.285 38.000 -0.315 0.000 1.343 131 I HN 0.270 nan 8.210 nan 0.000 0.458 132 V N 5.169 124.906 119.914 -0.295 0.000 2.715 132 V HA 0.692 4.811 4.120 -0.000 0.000 0.310 132 V C -1.082 174.840 176.094 -0.287 0.000 1.054 132 V CA -0.757 61.415 62.300 -0.212 0.000 0.928 132 V CB 2.084 33.814 31.823 -0.156 0.000 1.007 132 V HN 0.474 nan 8.190 nan 0.000 0.437 133 L N 4.054 125.153 121.223 -0.207 0.000 2.365 133 L HA 0.958 5.297 4.340 -0.000 0.000 0.273 133 L C 0.943 177.586 176.870 -0.378 0.000 1.000 133 L CA 1.178 55.868 54.840 -0.251 0.000 0.819 133 L CB 1.383 43.406 42.059 -0.060 0.000 1.284 133 L HN 1.249 nan 8.230 nan 0.000 0.418 134 G N 1.514 109.913 108.800 -0.668 0.000 2.317 134 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.227 134 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.227 134 G C 0.336 175.008 174.900 -0.380 0.000 1.042 134 G CA -0.273 44.339 45.100 -0.813 0.000 0.623 134 G HN 0.465 nan 8.290 nan 0.000 0.509 135 Q N 0.028 119.579 119.800 -0.416 0.000 2.445 135 Q HA 0.645 4.985 4.340 -0.000 0.000 0.281 135 Q C -1.037 174.767 176.000 -0.328 0.000 1.101 135 Q CA -0.692 54.814 55.803 -0.494 0.000 0.833 135 Q CB 1.825 29.815 28.738 -1.246 0.000 1.416 135 Q HN 0.312 nan 8.270 nan 0.000 0.451 136 E N 1.876 121.988 120.200 -0.147 0.000 2.141 136 E HA 0.184 4.534 4.350 -0.000 0.000 0.259 136 E C -1.031 175.657 176.600 0.146 0.000 0.883 136 E CA -0.382 56.018 56.400 0.000 0.000 0.744 136 E CB 0.881 30.616 29.700 0.059 0.000 1.150 136 E HN 0.462 nan 8.360 nan 0.000 0.420 137 Q N 2.448 122.346 119.800 0.163 0.000 2.364 137 Q HA 0.094 4.434 4.340 -0.000 0.000 0.267 137 Q C -0.077 175.963 176.000 0.067 0.000 0.999 137 Q CA 0.216 56.153 55.803 0.222 0.000 0.886 137 Q CB 0.923 29.751 28.738 0.150 0.000 1.243 137 Q HN 0.334 nan 8.270 nan 0.000 0.415 138 D N -0.344 120.068 120.400 0.020 0.000 2.489 138 D HA 0.040 4.680 4.640 -0.000 0.000 0.231 138 D C 0.272 176.557 176.300 -0.025 0.000 1.114 138 D CA 0.433 54.420 54.000 -0.022 0.000 0.842 138 D CB 0.655 41.434 40.800 -0.035 0.000 1.133 138 D HN 0.494 nan 8.370 nan 0.000 0.506 139 S N -0.916 114.759 115.700 -0.041 0.000 2.798 139 S HA 0.326 4.796 4.470 -0.000 0.000 0.312 139 S C -0.521 174.109 174.600 0.050 0.000 1.122 139 S CA -0.687 57.505 58.200 -0.013 0.000 0.949 139 S CB 1.181 64.343 63.200 -0.064 0.000 1.235 139 S HN -0.012 nan 8.310 nan 0.000 0.552 140 Y N 1.328 121.587 120.300 -0.068 0.000 2.573 140 Y HA 0.455 5.005 4.550 -0.000 0.000 0.346 140 Y C 1.354 177.217 175.900 -0.062 0.000 1.198 140 Y CA 0.265 58.332 58.100 -0.054 0.000 1.627 140 Y CB -0.640 37.793 38.460 -0.045 0.000 1.457 140 Y HN 1.182 nan 8.280 nan 0.000 0.483 141 G N 2.450 111.119 108.800 -0.217 0.000 2.213 141 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.236 141 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.236 141 G C 0.401 175.192 174.900 -0.182 0.000 0.991 141 G CA -0.046 44.929 45.100 -0.207 0.000 0.629 141 G HN 1.204 nan 8.290 nan 0.000 0.517 142 G N -1.418 107.184 108.800 -0.330 0.000 3.058 142 G HA2 0.658 4.618 3.960 -0.000 0.000 0.282 142 G HA3 0.658 4.618 3.960 -0.000 0.000 0.282 142 G C -0.071 174.373 174.900 -0.760 0.000 1.248 142 G CA 0.229 44.841 45.100 -0.813 0.000 0.822 142 G HN 0.970 nan 8.290 nan 0.000 0.579 143 K N -0.339 119.626 120.400 -0.723 0.000 4.868 143 K HA -0.155 4.165 4.320 -0.000 0.000 0.314 143 K C -1.036 175.394 176.600 -0.283 0.000 0.932 143 K CA 0.012 56.058 56.287 -0.401 0.000 0.998 143 K CB -1.108 31.274 32.500 -0.197 0.000 1.704 143 K HN 0.235 nan 8.250 nan 0.000 0.426 144 F N 0.891 120.793 119.950 -0.081 0.000 2.399 144 F HA 0.346 4.873 4.527 -0.000 0.000 0.328 144 F C 1.048 176.826 175.800 -0.038 0.000 1.084 144 F CA -1.217 56.740 58.000 -0.070 0.000 1.053 144 F CB 0.748 39.693 39.000 -0.091 0.000 1.209 144 F HN 0.114 nan 8.300 nan 0.000 0.502 145 D N 1.421 121.933 120.400 0.187 0.000 2.217 145 D HA 0.208 4.848 4.640 -0.000 0.000 0.243 145 D C 1.009 177.369 176.300 0.101 0.000 1.054 145 D CA -0.380 53.684 54.000 0.107 0.000 0.838 145 D CB 1.576 42.422 40.800 0.077 0.000 1.162 145 D HN 0.602 nan 8.370 nan 0.000 0.472 146 R N 1.609 122.157 120.500 0.080 0.000 2.073 146 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 146 R C 1.739 178.074 176.300 0.057 0.000 1.134 146 R CA 1.813 57.951 56.100 0.064 0.000 0.952 146 R CB -0.093 30.238 30.300 0.052 0.000 0.850 146 R HN 0.445 nan 8.270 nan 0.000 0.433 147 S N -0.632 115.104 115.700 0.061 0.000 2.720 147 S HA -0.010 4.460 4.470 -0.000 0.000 0.222 147 S C 1.104 175.764 174.600 0.100 0.000 0.958 147 S CA 0.322 58.561 58.200 0.065 0.000 0.943 147 S CB 0.370 63.605 63.200 0.057 0.000 0.779 147 S HN 0.432 nan 8.310 nan 0.000 0.526 148 Q N 1.035 120.904 119.800 0.115 0.000 2.164 148 Q HA 0.190 4.530 4.340 -0.000 0.000 0.226 148 Q C -0.060 176.032 176.000 0.153 0.000 0.813 148 Q CA -0.104 55.805 55.803 0.178 0.000 0.978 148 Q CB 1.093 29.952 28.738 0.201 0.000 1.149 148 Q HN 0.716 nan 8.270 nan 0.000 0.489 149 S N 0.075 115.822 115.700 0.079 0.000 2.562 149 S HA 0.193 4.663 4.470 -0.000 0.000 0.281 149 S C -0.377 174.229 174.600 0.011 0.000 1.333 149 S CA -0.592 57.617 58.200 0.015 0.000 1.052 149 S CB 0.535 63.726 63.200 -0.016 0.000 0.884 149 S HN 0.212 nan 8.310 nan 0.000 0.506 150 F N 3.766 123.577 119.950 -0.230 0.000 2.411 150 F HA 0.509 5.036 4.527 -0.000 0.000 0.355 150 F C -0.095 175.504 175.800 -0.334 0.000 1.117 150 F CA -0.912 56.876 58.000 -0.353 0.000 1.139 150 F CB 0.962 39.704 39.000 -0.430 0.000 1.120 150 F HN 0.626 nan 8.300 nan 0.000 0.493 151 V N 6.454 125.830 119.914 -0.897 0.000 2.417 151 V HA 1.024 5.144 4.120 -0.000 0.000 0.291 151 V C -0.255 175.170 176.094 -1.114 0.000 1.024 151 V CA 0.544 62.426 62.300 -0.697 0.000 0.861 151 V CB 0.630 32.228 31.823 -0.374 0.000 0.985 151 V HN 1.361 nan 8.190 nan 0.000 0.436 152 G N 4.814 113.184 108.800 -0.717 0.000 2.302 152 G HA2 0.148 4.108 3.960 -0.000 0.000 0.264 152 G HA3 0.148 4.108 3.960 -0.000 0.000 0.264 152 G C -1.205 173.748 174.900 0.089 0.000 1.335 152 G CA -0.341 44.438 45.100 -0.534 0.000 0.982 152 G HN 0.940 nan 8.290 nan 0.000 0.473 153 E N -0.329 120.059 120.200 0.313 0.000 2.187 153 E HA 0.658 5.008 4.350 -0.000 0.000 0.268 153 E C -0.805 176.239 176.600 0.741 0.000 0.896 153 E CA -0.611 56.133 56.400 0.573 0.000 0.766 153 E CB 2.526 32.551 29.700 0.542 0.000 1.142 153 E HN 0.450 nan 8.360 nan 0.000 0.408 154 I N 1.613 122.606 120.570 0.704 0.000 2.545 154 I HA 0.623 4.793 4.170 -0.000 0.000 0.292 154 I C 0.175 176.476 176.117 0.306 0.000 1.040 154 I CA -0.650 60.938 61.300 0.480 0.000 1.068 154 I CB 2.205 40.389 38.000 0.306 0.000 1.251 154 I HN 0.624 nan 8.210 nan 0.000 0.424 155 G N 1.997 110.808 108.800 0.018 0.000 2.682 155 G HA2 0.445 4.405 3.960 -0.000 0.000 0.290 155 G HA3 0.445 4.405 3.960 -0.000 0.000 0.290 155 G C -1.284 173.065 174.900 -0.918 0.000 1.425 155 G CA -0.508 44.248 45.100 -0.573 0.000 0.807 155 G HN 0.535 nan 8.290 nan 0.000 0.482 156 D N -0.662 118.784 120.400 -1.591 0.000 2.697 156 D HA -0.137 4.503 4.640 -0.000 0.000 0.235 156 D C 0.179 176.148 176.300 -0.553 0.000 1.167 156 D CA 0.493 53.945 54.000 -0.914 0.000 0.656 156 D CB -0.469 40.258 40.800 -0.122 0.000 1.025 156 D HN 0.248 nan 8.370 nan 0.000 0.419 157 L N 0.906 121.588 121.223 -0.901 0.000 2.290 157 L HA 0.370 4.710 4.340 -0.000 0.000 0.284 157 L C -0.549 176.119 176.870 -0.338 0.000 1.078 157 L CA -0.038 54.676 54.840 -0.210 0.000 0.815 157 L CB 0.184 42.294 42.059 0.085 0.000 1.162 157 L HN 0.091 nan 8.230 nan 0.000 0.435 158 Y N 4.801 125.115 120.300 0.025 0.000 2.433 158 Y HA 0.463 5.013 4.550 -0.000 0.000 0.337 158 Y C -0.073 175.616 175.900 -0.351 0.000 1.026 158 Y CA -0.556 57.389 58.100 -0.259 0.000 1.037 158 Y CB 2.065 40.231 38.460 -0.489 0.000 1.245 158 Y HN 0.512 nan 8.280 nan 0.000 0.443 159 M N 4.073 123.506 119.600 -0.279 0.000 2.259 159 M HA 0.435 4.915 4.480 -0.000 0.000 0.304 159 M C -1.774 174.428 176.300 -0.163 0.000 1.019 159 M CA -0.333 54.914 55.300 -0.088 0.000 0.922 159 M CB 1.725 34.352 32.600 0.045 0.000 1.600 159 M HN 0.677 nan 8.290 nan 0.000 0.433 160 W N 2.282 123.706 121.300 0.207 0.000 2.576 160 W HA 0.310 4.970 4.660 -0.000 0.000 0.360 160 W C 0.163 176.807 176.519 0.208 0.000 1.109 160 W CA -0.409 57.042 57.345 0.177 0.000 1.237 160 W CB 1.164 30.699 29.460 0.124 0.000 1.369 160 W HN 0.604 nan 8.180 nan 0.000 0.609 161 D N -0.119 120.524 120.400 0.405 0.000 2.722 161 D HA 0.087 4.727 4.640 -0.000 0.000 0.239 161 D C -0.123 176.331 176.300 0.257 0.000 1.249 161 D CA -0.019 54.175 54.000 0.324 0.000 0.830 161 D CB -0.143 40.807 40.800 0.250 0.000 1.025 161 D HN 0.175 nan 8.370 nan 0.000 0.486 162 S N -1.762 114.086 115.700 0.247 0.000 2.607 162 S HA 0.544 5.013 4.470 -0.000 0.000 0.273 162 S C -0.655 173.968 174.600 0.038 0.000 1.148 162 S CA -0.937 57.329 58.200 0.109 0.000 0.833 162 S CB 1.795 65.034 63.200 0.065 0.000 1.130 162 S HN -0.064 nan 8.310 nan 0.000 0.470 163 V N 2.212 122.095 119.914 -0.052 0.000 2.368 163 V HA 0.324 4.444 4.120 -0.000 0.000 0.266 163 V C -0.527 175.471 176.094 -0.160 0.000 1.045 163 V CA -0.482 61.749 62.300 -0.115 0.000 0.899 163 V CB 0.417 32.159 31.823 -0.136 0.000 1.006 163 V HN 0.714 nan 8.190 nan 0.000 0.470 164 L N 9.754 130.839 121.223 -0.230 0.000 2.367 164 L HA 0.410 4.750 4.340 -0.000 0.000 0.275 164 L C -1.713 174.980 176.870 -0.296 0.000 1.129 164 L CA -1.068 53.570 54.840 -0.337 0.000 0.839 164 L CB 0.666 42.408 42.059 -0.528 0.000 1.133 164 L HN 0.452 nan 8.230 nan 0.000 0.453 165 P HA 0.233 nan 4.420 nan 0.000 0.274 165 P C -2.311 174.798 177.300 -0.318 0.000 1.237 165 P CA -1.591 61.378 63.100 -0.217 0.000 0.793 165 P CB 0.228 31.833 31.700 -0.159 0.000 0.977 166 P HA -0.236 nan 4.420 nan 0.000 0.217 166 P C 1.280 178.356 177.300 -0.373 0.000 1.158 166 P CA 1.777 64.617 63.100 -0.433 0.000 0.887 166 P CB -0.035 31.614 31.700 -0.085 0.000 0.792 167 E N -0.929 119.136 120.200 -0.225 0.000 2.097 167 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 167 E C 1.878 178.346 176.600 -0.221 0.000 1.000 167 E CA 1.236 57.530 56.400 -0.176 0.000 0.804 167 E CB -0.920 28.704 29.700 -0.127 0.000 0.740 167 E HN 0.357 nan 8.360 nan 0.000 0.454 168 N N -0.002 118.528 118.700 -0.282 0.000 2.270 168 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 168 N C 1.880 177.170 175.510 -0.366 0.000 1.016 168 N CA 0.821 53.677 53.050 -0.323 0.000 0.870 168 N CB 0.036 38.283 38.487 -0.400 0.000 0.979 168 N HN 0.202 nan 8.380 nan 0.000 0.431 169 I N 1.050 121.347 120.570 -0.456 0.000 2.252 169 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 169 I C 2.106 178.041 176.117 -0.303 0.000 1.102 169 I CA 0.817 61.828 61.300 -0.482 0.000 1.385 169 I CB -0.114 37.326 38.000 -0.934 0.000 1.064 169 I HN 0.025 nan 8.210 nan 0.000 0.414 170 L N -0.323 120.726 121.223 -0.290 0.000 2.275 170 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 170 L C 2.610 179.446 176.870 -0.056 0.000 1.119 170 L CA 0.855 55.645 54.840 -0.084 0.000 0.790 170 L CB -0.234 41.794 42.059 -0.052 0.000 0.919 170 L HN 0.149 nan 8.230 nan 0.000 0.443 171 S N -0.865 114.760 115.700 -0.125 0.000 2.377 171 S HA -0.080 4.390 4.470 -0.000 0.000 0.223 171 S C 2.174 176.703 174.600 -0.117 0.000 1.030 171 S CA 1.008 59.137 58.200 -0.118 0.000 0.970 171 S CB -0.038 63.086 63.200 -0.128 0.000 0.830 171 S HN 0.474 nan 8.310 nan 0.000 0.473 172 A N 0.423 123.178 122.820 -0.109 0.000 1.908 172 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 172 A C 1.999 179.534 177.584 -0.081 0.000 1.181 172 A CA 1.915 53.929 52.037 -0.039 0.000 0.627 172 A CB -1.118 17.928 19.000 0.078 0.000 0.818 172 A HN 0.740 nan 8.150 nan 0.000 0.445 173 Y N 0.432 120.484 120.300 -0.413 0.000 2.181 173 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 173 Y C 2.300 177.972 175.900 -0.381 0.000 1.146 173 Y CA 2.194 59.813 58.100 -0.802 0.000 1.164 173 Y CB -0.654 37.450 38.460 -0.593 0.000 0.982 173 Y HN 0.438 nan 8.280 nan 0.000 0.515 174 Q N -0.875 118.672 119.800 -0.422 0.000 2.297 174 Q HA 0.089 4.429 4.340 -0.000 0.000 0.204 174 Q C 1.530 177.359 176.000 -0.284 0.000 0.962 174 Q CA 1.158 56.701 55.803 -0.435 0.000 0.879 174 Q CB 0.028 28.616 28.738 -0.251 0.000 0.947 174 Q HN 0.777 nan 8.270 nan 0.000 0.462 175 G N -0.072 108.609 108.800 -0.199 0.000 2.624 175 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.190 175 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.190 175 G C 0.392 175.246 174.900 -0.077 0.000 1.008 175 G CA 0.035 45.063 45.100 -0.120 0.000 0.731 175 G HN 0.301 nan 8.290 nan 0.000 0.478 176 T N 1.275 115.775 114.554 -0.089 0.000 3.336 176 T HA 0.668 5.018 4.350 -0.000 0.000 0.384 176 T C -2.526 172.122 174.700 -0.086 0.000 1.704 176 T CA -1.570 60.489 62.100 -0.069 0.000 1.334 176 T CB 2.187 71.022 68.868 -0.055 0.000 1.131 176 T HN 0.273 nan 8.240 nan 0.000 0.684 177 P HA 0.456 nan 4.420 nan 0.000 0.282 177 P C -0.469 176.823 177.300 -0.014 0.000 1.249 177 P CA -0.787 62.242 63.100 -0.119 0.000 0.806 177 P CB 1.023 32.505 31.700 -0.363 0.000 0.984 178 L N 3.980 125.272 121.223 0.114 0.000 2.417 178 L HA 0.309 4.649 4.340 -0.000 0.000 0.268 178 L C -1.872 175.224 176.870 0.375 0.000 1.158 178 L CA -1.568 53.379 54.840 0.179 0.000 0.819 178 L CB -1.067 41.053 42.059 0.101 0.000 1.112 178 L HN 0.274 nan 8.230 nan 0.000 0.458 179 P HA -0.059 nan 4.420 nan 0.000 0.252 179 P C -0.798 176.664 177.300 0.269 0.000 1.147 179 P CA 0.337 63.576 63.100 0.231 0.000 0.779 179 P CB 0.074 31.877 31.700 0.170 0.000 0.733 180 A N 4.022 126.860 122.820 0.030 0.000 2.331 180 A HA 0.271 4.591 4.320 -0.000 0.000 0.283 180 A C 1.231 178.729 177.584 -0.143 0.000 1.142 180 A CA -0.497 51.252 52.037 -0.481 0.000 0.812 180 A CB 0.230 18.655 19.000 -0.959 0.000 1.074 180 A HN 0.604 nan 8.150 nan 0.000 0.497 181 N N 2.084 120.740 118.700 -0.073 0.000 2.205 181 N HA 0.068 4.808 4.740 -0.000 0.000 0.201 181 N C 0.566 176.113 175.510 0.061 0.000 1.128 181 N CA 0.444 53.526 53.050 0.052 0.000 0.867 181 N CB 0.056 38.617 38.487 0.124 0.000 0.996 181 N HN 0.605 nan 8.380 nan 0.000 0.503 182 I N -0.698 119.892 120.570 0.033 0.000 3.132 182 I HA 0.182 4.351 4.170 -0.000 0.000 0.255 182 I C -0.338 175.824 176.117 0.076 0.000 1.118 182 I CA 0.230 61.580 61.300 0.083 0.000 1.463 182 I CB 0.303 38.381 38.000 0.129 0.000 1.356 182 I HN -0.059 nan 8.210 nan 0.000 0.463 183 L N 0.729 121.973 121.223 0.036 0.000 2.385 183 L HA 0.417 4.757 4.340 -0.000 0.000 0.273 183 L C -1.355 175.502 176.870 -0.022 0.000 0.990 183 L CA -0.191 54.684 54.840 0.059 0.000 0.821 183 L CB 1.309 43.450 42.059 0.138 0.000 1.279 183 L HN 0.004 nan 8.230 nan 0.000 0.412 184 D N 1.827 122.228 120.400 0.003 0.000 2.542 184 D HA 0.140 4.780 4.640 -0.000 0.000 0.252 184 D C 0.443 176.707 176.300 -0.059 0.000 1.222 184 D CA -0.392 53.592 54.000 -0.028 0.000 0.895 184 D CB 1.071 41.908 40.800 0.062 0.000 1.207 184 D HN 0.526 nan 8.370 nan 0.000 0.558 185 W N 3.011 123.967 121.300 -0.573 0.000 2.325 185 W HA -0.208 4.452 4.660 -0.000 0.000 0.299 185 W C 0.852 177.254 176.519 -0.196 0.000 1.215 185 W CA 1.109 58.190 57.345 -0.440 0.000 1.244 185 W CB 0.342 29.375 29.460 -0.711 0.000 1.140 185 W HN 0.623 nan 8.180 nan 0.000 0.523 186 Q N -0.724 119.090 119.800 0.023 0.000 2.444 186 Q HA 0.118 4.458 4.340 -0.000 0.000 0.206 186 Q C 0.365 176.307 176.000 -0.095 0.000 0.948 186 Q CA 0.513 56.315 55.803 -0.002 0.000 0.946 186 Q CB 0.269 29.080 28.738 0.123 0.000 1.027 186 Q HN 0.096 nan 8.270 nan 0.000 0.513 187 A N 0.948 123.716 122.820 -0.086 0.000 3.277 187 A HA 0.382 4.702 4.320 -0.000 0.000 0.281 187 A C -1.351 176.247 177.584 0.024 0.000 1.179 187 A CA -0.526 51.459 52.037 -0.087 0.000 0.879 187 A CB 0.206 19.170 19.000 -0.060 0.000 1.374 187 A HN 0.176 nan 8.150 nan 0.000 0.590 188 L N 0.615 121.827 121.223 -0.018 0.000 2.334 188 L HA 0.620 4.960 4.340 -0.000 0.000 0.275 188 L C -0.224 176.732 176.870 0.144 0.000 1.036 188 L CA -0.247 54.621 54.840 0.047 0.000 0.807 188 L CB 1.637 43.646 42.059 -0.082 0.000 1.231 188 L HN 0.551 nan 8.230 nan 0.000 0.438 189 N N 2.157 120.943 118.700 0.143 0.000 2.407 189 N HA 0.593 5.333 4.740 -0.000 0.000 0.277 189 N C -1.832 173.756 175.510 0.131 0.000 0.995 189 N CA -0.347 52.741 53.050 0.064 0.000 0.903 189 N CB 1.125 39.620 38.487 0.014 0.000 1.218 189 N HN 0.476 nan 8.380 nan 0.000 0.487 190 Y N -0.839 119.461 120.300 -0.000 0.000 2.571 190 Y HA 0.590 5.140 4.550 -0.000 0.000 0.341 190 Y C -1.297 174.571 175.900 -0.053 0.000 1.076 190 Y CA -1.115 56.973 58.100 -0.019 0.000 1.029 190 Y CB 1.301 39.781 38.460 0.033 0.000 1.308 190 Y HN 0.236 nan 8.280 nan 0.000 0.461 191 E N 3.249 123.471 120.200 0.038 0.000 2.185 191 E HA 0.430 4.780 4.350 -0.000 0.000 0.261 191 E C -1.108 175.473 176.600 -0.031 0.000 0.879 191 E CA -0.669 55.706 56.400 -0.041 0.000 0.756 191 E CB 2.359 32.012 29.700 -0.078 0.000 1.152 191 E HN 0.609 nan 8.360 nan 0.000 0.416 192 I N 3.647 124.230 120.570 0.022 0.000 2.471 192 I HA 0.139 4.309 4.170 -0.000 0.000 0.286 192 I C 0.227 176.262 176.117 -0.136 0.000 1.079 192 I CA 0.042 61.297 61.300 -0.075 0.000 1.398 192 I CB 0.300 38.309 38.000 0.016 0.000 1.403 192 I HN 0.266 nan 8.210 nan 0.000 0.530 193 R N 5.301 125.645 120.500 -0.259 0.000 2.435 193 R HA 0.549 4.889 4.340 -0.000 0.000 0.308 193 R C 0.118 176.363 176.300 -0.091 0.000 0.975 193 R CA -0.277 55.679 56.100 -0.241 0.000 0.867 193 R CB 1.696 31.677 30.300 -0.531 0.000 1.171 193 R HN 0.949 nan 8.270 nan 0.000 0.470 194 G N 2.311 111.123 108.800 0.021 0.000 2.484 194 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.225 194 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.225 194 G C -1.419 173.572 174.900 0.152 0.000 1.250 194 G CA -0.433 44.728 45.100 0.102 0.000 0.926 194 G HN 0.476 nan 8.290 nan 0.000 0.581 195 Y N 1.512 121.824 120.300 0.020 0.000 2.595 195 Y HA 0.600 5.150 4.550 -0.000 0.000 0.347 195 Y C 0.308 176.189 175.900 -0.031 0.000 1.025 195 Y CA -0.996 57.105 58.100 0.002 0.000 1.295 195 Y CB 0.526 38.998 38.460 0.019 0.000 1.147 195 Y HN 1.325 nan 8.280 nan 0.000 0.515 196 V N 7.597 127.516 119.914 0.008 0.000 2.752 196 V HA 0.570 4.690 4.120 -0.000 0.000 0.302 196 V C -1.928 174.091 176.094 -0.126 0.000 1.133 196 V CA -0.738 61.394 62.300 -0.279 0.000 0.919 196 V CB 1.686 33.200 31.823 -0.515 0.000 1.026 196 V HN 0.399 nan 8.190 nan 0.000 0.429 197 I N 6.523 127.008 120.570 -0.142 0.000 2.493 197 I HA 0.521 4.691 4.170 -0.000 0.000 0.298 197 I C 0.056 176.183 176.117 0.016 0.000 0.998 197 I CA -0.897 60.398 61.300 -0.010 0.000 1.137 197 I CB 1.894 39.904 38.000 0.017 0.000 1.310 197 I HN 0.592 nan 8.210 nan 0.000 0.445 198 I N 6.013 126.607 120.570 0.040 0.000 2.301 198 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 198 I C 0.235 176.353 176.117 0.002 0.000 1.046 198 I CA -0.166 61.134 61.300 0.000 0.000 1.282 198 I CB 0.209 38.184 38.000 -0.041 0.000 1.409 198 I HN 0.304 nan 8.210 nan 0.000 0.484 199 K N 7.067 127.475 120.400 0.014 0.000 2.375 199 K HA 0.531 4.851 4.320 -0.000 0.000 0.249 199 K C -2.602 174.014 176.600 0.027 0.000 0.942 199 K CA -2.021 54.285 56.287 0.032 0.000 0.806 199 K CB 1.995 34.533 32.500 0.063 0.000 1.227 199 K HN 0.067 nan 8.250 nan 0.000 0.430 200 P HA -0.061 nan 4.420 nan 0.000 0.265 200 P C -0.394 176.894 177.300 -0.020 0.000 1.187 200 P CA -0.298 62.798 63.100 -0.006 0.000 0.766 200 P CB 0.337 32.035 31.700 -0.004 0.000 0.820 201 L N 5.179 126.341 121.223 -0.101 0.000 2.385 201 L HA 0.075 4.415 4.340 -0.000 0.000 0.281 201 L C 0.837 177.539 176.870 -0.280 0.000 1.106 201 L CA 0.408 55.074 54.840 -0.291 0.000 0.856 201 L CB 0.075 41.894 42.059 -0.399 0.000 1.186 201 L HN 0.256 nan 8.230 nan 0.000 0.453 202 V N 2.746 122.521 119.914 -0.232 0.000 3.605 202 V HA 0.145 4.265 4.120 -0.000 0.000 0.284 202 V C 0.762 176.854 176.094 -0.003 0.000 1.386 202 V CA 0.079 62.350 62.300 -0.048 0.000 1.053 202 V CB -0.278 31.606 31.823 0.100 0.000 0.857 202 V HN 0.910 nan 8.190 nan 0.000 0.436 203 W N 0.090 121.371 121.300 -0.032 0.000 3.067 203 W HA 0.752 5.412 4.660 -0.000 0.000 0.417 203 W C -0.400 176.046 176.519 -0.122 0.000 1.029 203 W CA -0.556 56.715 57.345 -0.123 0.000 1.992 203 W CB -0.575 28.700 29.460 -0.309 0.000 1.122 203 W HN 0.069 nan 8.180 nan 0.000 0.681 204 V N 0.000 119.816 119.914 -0.164 0.000 2.409 204 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 204 V CA 0.000 62.220 62.300 -0.134 0.000 1.235 204 V CB 0.000 31.666 31.823 -0.261 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556