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 2eo4_1_A DATA FIRST_RESID 1 DATA SEQUENCE CTFCSIINRE LEGYFVYEDE KFAAILDKYP VSLGHTLVIP KKHFENYLEA DATA SEQUENCE DEDTLAELAK VVKLVSLGIK DAVKADGLRL LTNIGRSAGQ VIFHLHVHII DATA SEQUENCE PTWEGDYPDI FKSFKPRKEQ EKEYYELLQK IIRESIENLK RKIGDYKWG 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.989 174.990 -0.002 0.000 1.270 1 C CA 0.000 59.065 59.018 0.079 0.000 1.963 1 C CB 0.000 27.861 27.740 0.202 0.000 2.134 2 T N 3.307 117.795 114.554 -0.111 0.000 2.720 2 T HA -0.056 4.293 4.350 -0.001 0.000 0.268 2 T C 1.315 175.835 174.700 -0.301 0.000 1.037 2 T CA 2.243 64.186 62.100 -0.263 0.000 1.144 2 T CB -0.243 68.353 68.868 -0.452 0.000 0.864 2 T HN 0.696 nan 8.240 nan 0.000 0.444 3 F N 0.760 120.597 119.950 -0.189 0.000 2.206 3 F HA 0.046 4.572 4.527 -0.001 0.000 0.298 3 F C 2.751 178.396 175.800 -0.258 0.000 1.090 3 F CA -0.539 57.242 58.000 -0.365 0.000 1.323 3 F CB -1.207 37.308 39.000 -0.809 0.000 1.028 3 F HN 0.200 nan 8.300 nan 0.000 0.492 4 C N -0.688 118.648 119.300 0.061 0.000 2.425 4 C HA -0.148 4.311 4.460 -0.001 0.000 0.277 4 C C 3.004 178.037 174.990 0.072 0.000 1.280 4 C CA 1.434 60.527 59.018 0.125 0.000 1.744 4 C CB -1.240 26.607 27.740 0.179 0.000 1.989 4 C HN 0.419 nan 8.230 nan 0.000 0.491 5 S N 0.849 116.570 115.700 0.035 0.000 2.368 5 S HA -0.069 4.401 4.470 -0.001 0.000 0.225 5 S C 1.615 176.239 174.600 0.040 0.000 1.030 5 S CA 1.304 59.516 58.200 0.019 0.000 0.999 5 S CB -0.307 62.885 63.200 -0.014 0.000 0.844 5 S HN 0.587 nan 8.310 nan 0.000 0.459 6 I N 1.298 121.895 120.570 0.044 0.000 2.315 6 I HA -0.140 4.029 4.170 -0.001 0.000 0.248 6 I C 1.886 178.142 176.117 0.232 0.000 1.117 6 I CA 0.770 62.124 61.300 0.089 0.000 1.404 6 I CB -0.304 37.710 38.000 0.024 0.000 1.071 6 I HN 0.250 nan 8.210 nan 0.000 0.419 7 I N 1.029 121.723 120.570 0.207 0.000 2.226 7 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 7 I C 1.664 177.877 176.117 0.159 0.000 1.100 7 I CA 1.616 63.078 61.300 0.270 0.000 1.374 7 I CB -1.195 36.906 38.000 0.168 0.000 1.057 7 I HN 0.345 nan 8.210 nan 0.000 0.413 8 N N 1.230 119.989 118.700 0.097 0.000 2.383 8 N HA -0.039 4.700 4.740 -0.001 0.000 0.192 8 N C 0.152 175.681 175.510 0.030 0.000 1.141 8 N CA 0.023 53.101 53.050 0.046 0.000 0.851 8 N CB 0.063 38.569 38.487 0.031 0.000 0.976 8 N HN 0.099 nan 8.380 nan 0.000 0.465 9 R N 0.267 120.802 120.500 0.058 0.000 3.525 9 R HA -0.168 4.171 4.340 -0.001 0.000 0.276 9 R C 0.278 176.584 176.300 0.011 0.000 1.116 9 R CA 0.611 56.730 56.100 0.032 0.000 0.745 9 R CB -2.506 27.787 30.300 -0.013 0.000 1.185 9 R HN 0.496 nan 8.270 nan 0.000 0.454 10 E N -0.985 119.223 120.200 0.015 0.000 2.460 10 E HA 0.142 4.491 4.350 -0.001 0.000 0.200 10 E C 0.077 176.673 176.600 -0.007 0.000 1.011 10 E CA 0.076 56.476 56.400 -0.000 0.000 0.912 10 E CB 0.394 30.094 29.700 0.000 0.000 0.953 10 E HN 0.095 nan 8.360 nan 0.000 0.494 11 L N 1.006 122.227 121.223 -0.004 0.000 2.455 11 L HA 0.272 4.611 4.340 -0.001 0.000 0.264 11 L C -0.911 175.945 176.870 -0.023 0.000 0.968 11 L CA -0.829 53.998 54.840 -0.022 0.000 0.827 11 L CB 2.135 44.173 42.059 -0.036 0.000 1.317 11 L HN -0.172 nan 8.230 nan 0.000 0.407 12 E N 2.245 122.417 120.200 -0.047 0.000 2.414 12 E HA 0.502 4.851 4.350 -0.001 0.000 0.263 12 E C -0.588 175.966 176.600 -0.076 0.000 1.000 12 E CA 0.433 56.788 56.400 -0.075 0.000 0.914 12 E CB 0.580 30.223 29.700 -0.094 0.000 0.948 12 E HN 0.878 nan 8.360 nan 0.000 0.444 13 G N 3.187 111.936 108.800 -0.086 0.000 2.733 13 G HA2 0.290 4.249 3.960 -0.001 0.000 0.297 13 G HA3 0.290 4.249 3.960 -0.001 0.000 0.297 13 G C -2.001 172.866 174.900 -0.056 0.000 1.452 13 G CA -0.715 44.352 45.100 -0.056 0.000 0.940 13 G HN 0.388 nan 8.290 nan 0.000 0.547 14 Y N 1.200 121.491 120.300 -0.014 0.000 2.454 14 Y HA 0.495 5.045 4.550 -0.001 0.000 0.345 14 Y C 0.069 176.019 175.900 0.084 0.000 0.970 14 Y CA -0.678 57.482 58.100 0.100 0.000 1.204 14 Y CB 0.712 39.244 38.460 0.121 0.000 1.122 14 Y HN 0.364 nan 8.280 nan 0.000 0.514 15 F N 2.430 122.448 119.950 0.113 0.000 2.443 15 F HA 0.208 4.734 4.527 -0.001 0.000 0.353 15 F C 1.137 177.012 175.800 0.125 0.000 1.101 15 F CA -0.374 57.687 58.000 0.101 0.000 1.226 15 F CB 0.854 39.878 39.000 0.040 0.000 1.140 15 F HN 0.364 nan 8.300 nan 0.000 0.557 16 V N 0.630 120.714 119.914 0.284 0.000 3.604 16 V HA 0.344 4.463 4.120 -0.001 0.000 0.277 16 V C -0.773 175.496 176.094 0.292 0.000 1.399 16 V CA -0.187 62.255 62.300 0.237 0.000 1.034 16 V CB -0.559 31.369 31.823 0.175 0.000 0.824 16 V HN 0.678 nan 8.190 nan 0.000 0.439 17 Y N 0.453 120.865 120.300 0.186 0.000 2.521 17 Y HA 0.706 5.255 4.550 -0.001 0.000 0.332 17 Y C -1.161 174.880 175.900 0.235 0.000 1.121 17 Y CA -0.696 57.502 58.100 0.165 0.000 1.037 17 Y CB 1.760 40.288 38.460 0.114 0.000 1.330 17 Y HN 0.328 nan 8.280 nan 0.000 0.452 18 E N 4.185 123.966 120.200 -0.698 0.000 2.381 18 E HA 0.388 4.737 4.350 -0.001 0.000 0.286 18 E C -2.167 174.139 176.600 -0.491 0.000 0.960 18 E CA -0.571 55.619 56.400 -0.351 0.000 0.793 18 E CB 1.731 31.396 29.700 -0.057 0.000 1.225 18 E HN 0.735 nan 8.360 nan 0.000 0.420 19 D N 1.780 122.069 120.400 -0.184 0.000 2.837 19 D HA 0.235 4.875 4.640 -0.001 0.000 0.294 19 D C 0.514 176.843 176.300 0.049 0.000 1.158 19 D CA -0.504 53.466 54.000 -0.050 0.000 1.073 19 D CB 0.291 41.140 40.800 0.082 0.000 1.419 19 D HN 0.241 nan 8.370 nan 0.000 0.584 20 E N -0.379 119.867 120.200 0.077 0.000 2.204 20 E HA -0.093 4.257 4.350 -0.001 0.000 0.195 20 E C 0.868 177.504 176.600 0.060 0.000 0.990 20 E CA 1.146 57.583 56.400 0.060 0.000 0.821 20 E CB -0.009 29.728 29.700 0.061 0.000 0.750 20 E HN 0.473 nan 8.360 nan 0.000 0.477 21 K N -1.378 119.094 120.400 0.119 0.000 2.440 21 K HA 0.200 4.520 4.320 -0.001 0.000 0.207 21 K C -0.114 176.266 176.600 -0.365 0.000 1.112 21 K CA -0.073 56.169 56.287 -0.076 0.000 1.036 21 K CB 1.042 33.504 32.500 -0.062 0.000 0.935 21 K HN -0.099 nan 8.250 nan 0.000 0.564 22 F N 0.319 120.363 119.950 0.156 0.000 2.650 22 F HA 0.668 5.194 4.527 -0.001 0.000 0.320 22 F C -0.548 175.396 175.800 0.239 0.000 1.091 22 F CA -1.216 56.904 58.000 0.200 0.000 0.962 22 F CB 1.902 41.043 39.000 0.235 0.000 1.363 22 F HN -0.224 nan 8.300 nan 0.000 0.482 23 A N 0.470 123.555 122.820 0.443 0.000 2.612 23 A HA 0.916 5.235 4.320 -0.001 0.000 0.293 23 A C -2.027 175.717 177.584 0.268 0.000 1.075 23 A CA -0.477 51.791 52.037 0.385 0.000 0.680 23 A CB 1.311 20.513 19.000 0.336 0.000 1.279 23 A HN 1.357 nan 8.150 nan 0.000 0.411 24 A N 0.821 123.790 122.820 0.248 0.000 2.359 24 A HA 0.802 5.122 4.320 -0.001 0.000 0.303 24 A C -0.980 176.597 177.584 -0.011 0.000 1.066 24 A CA -0.279 51.822 52.037 0.106 0.000 0.730 24 A CB 0.538 19.643 19.000 0.174 0.000 1.211 24 A HN 0.846 nan 8.150 nan 0.000 0.439 25 I N 2.209 122.713 120.570 -0.110 0.000 2.608 25 I HA 0.324 4.493 4.170 -0.001 0.000 0.295 25 I C -0.401 175.717 176.117 0.002 0.000 1.049 25 I CA -0.653 60.558 61.300 -0.148 0.000 1.063 25 I CB 2.056 39.871 38.000 -0.308 0.000 1.248 25 I HN 0.548 nan 8.210 nan 0.000 0.424 26 L N 4.139 125.414 121.223 0.087 0.000 2.453 26 L HA 0.082 4.422 4.340 -0.001 0.000 0.272 26 L C 0.488 177.440 176.870 0.137 0.000 1.182 26 L CA 0.175 55.104 54.840 0.149 0.000 0.858 26 L CB 0.094 42.295 42.059 0.237 0.000 1.120 26 L HN 0.593 nan 8.230 nan 0.000 0.474 27 D N 2.958 123.404 120.400 0.077 0.000 2.425 27 D HA -0.051 4.589 4.640 -0.001 0.000 0.247 27 D C 0.751 177.119 176.300 0.113 0.000 1.147 27 D CA 0.112 54.101 54.000 -0.019 0.000 0.879 27 D CB 1.198 41.747 40.800 -0.418 0.000 1.179 27 D HN 0.478 nan 8.370 nan 0.000 0.456 28 K N 2.958 123.364 120.400 0.011 0.000 2.148 28 K HA -0.158 4.161 4.320 -0.001 0.000 0.204 28 K C 0.002 176.414 176.600 -0.314 0.000 1.050 28 K CA 1.011 57.197 56.287 -0.170 0.000 0.942 28 K CB 0.092 32.298 32.500 -0.490 0.000 0.724 28 K HN 0.472 nan 8.250 nan 0.000 0.446 29 Y N 1.848 122.197 120.300 0.083 0.000 2.638 29 Y HA 0.302 4.851 4.550 -0.001 0.000 0.367 29 Y C -2.388 173.558 175.900 0.077 0.000 1.001 29 Y CA -2.944 55.184 58.100 0.047 0.000 1.133 29 Y CB 0.579 39.056 38.460 0.027 0.000 1.199 29 Y HN 0.064 nan 8.280 nan 0.000 0.642 30 P HA -0.054 nan 4.420 nan 0.000 0.262 30 P C 0.923 178.512 177.300 0.481 0.000 1.182 30 P CA 0.428 63.755 63.100 0.379 0.000 0.761 30 P CB 2.368 34.309 31.700 0.402 0.000 0.795 31 V N 2.177 122.471 119.914 0.634 0.000 2.453 31 V HA -0.088 4.031 4.120 -0.001 0.000 0.247 31 V C 1.456 177.777 176.094 0.377 0.000 1.048 31 V CA 2.315 64.826 62.300 0.350 0.000 1.049 31 V CB -0.514 31.394 31.823 0.141 0.000 0.672 31 V HN 0.861 nan 8.190 nan 0.000 0.457 32 S N -1.527 114.388 115.700 0.360 0.000 2.607 32 S HA 0.554 5.024 4.470 -0.001 0.000 0.273 32 S C -0.982 173.531 174.600 -0.146 0.000 1.148 32 S CA -0.727 57.574 58.200 0.168 0.000 0.833 32 S CB 1.826 65.123 63.200 0.162 0.000 1.130 32 S HN 0.117 nan 8.310 nan 0.000 0.470 33 L N 2.094 122.836 121.223 -0.802 0.000 2.584 33 L HA 0.476 4.816 4.340 -0.001 0.000 0.272 33 L C 1.298 178.073 176.870 -0.158 0.000 1.195 33 L CA 2.039 56.404 54.840 -0.791 0.000 0.920 33 L CB -0.328 40.975 42.059 -1.260 0.000 1.173 33 L HN 1.450 nan 8.230 nan 0.000 0.489 34 G N 2.318 111.109 108.800 -0.016 0.000 2.175 34 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.244 34 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.244 34 G C 0.394 175.377 174.900 0.138 0.000 0.982 34 G CA 0.287 45.387 45.100 -0.000 0.000 0.641 34 G HN 0.996 nan 8.290 nan 0.000 0.527 35 H N 1.329 120.458 119.070 0.099 0.000 3.157 35 H HA 0.388 4.943 4.556 -0.001 0.000 0.299 35 H C -0.120 175.295 175.328 0.146 0.000 0.961 35 H CA 1.180 57.308 56.048 0.134 0.000 1.428 35 H CB 0.372 30.254 29.762 0.199 0.000 1.459 35 H HN 0.178 nan 8.280 nan 0.000 0.566 36 T N 6.124 120.906 114.554 0.380 0.000 2.906 36 T HA 0.393 4.743 4.350 -0.001 0.000 0.295 36 T C -0.604 174.195 174.700 0.165 0.000 1.061 36 T CA -0.817 61.394 62.100 0.184 0.000 1.000 36 T CB 1.370 70.307 68.868 0.115 0.000 1.103 36 T HN 0.452 nan 8.240 nan 0.000 0.486 37 L N 1.859 123.105 121.223 0.038 0.000 2.333 37 L HA 0.707 5.047 4.340 -0.001 0.000 0.280 37 L C -0.720 176.090 176.870 -0.099 0.000 1.004 37 L CA -1.135 53.674 54.840 -0.051 0.000 0.820 37 L CB 1.754 43.737 42.059 -0.126 0.000 1.247 37 L HN 0.299 nan 8.230 nan 0.000 0.416 38 V N 4.696 124.573 119.914 -0.061 0.000 2.398 38 V HA 0.550 4.669 4.120 -0.001 0.000 0.286 38 V C 0.004 176.088 176.094 -0.016 0.000 1.026 38 V CA -0.445 61.846 62.300 -0.015 0.000 0.868 38 V CB 1.636 33.467 31.823 0.013 0.000 0.982 38 V HN 0.656 nan 8.190 nan 0.000 0.443 39 I N 3.010 123.586 120.570 0.010 0.000 2.865 39 I HA 0.772 4.941 4.170 -0.001 0.000 0.302 39 I C -3.072 173.161 176.117 0.194 0.000 1.140 39 I CA -2.837 58.486 61.300 0.038 0.000 1.021 39 I CB 2.892 40.732 38.000 -0.268 0.000 1.233 39 I HN 0.324 nan 8.210 nan 0.000 0.427 40 P HA 0.350 nan 4.420 nan 0.000 0.282 40 P C -0.384 176.896 177.300 -0.033 0.000 1.249 40 P CA -0.532 62.448 63.100 -0.200 0.000 0.806 40 P CB 1.146 32.815 31.700 -0.052 0.000 0.984 41 K N 1.109 121.408 120.400 -0.169 0.000 2.103 41 K HA -0.087 4.233 4.320 -0.001 0.000 0.204 41 K C 0.906 177.530 176.600 0.040 0.000 1.052 41 K CA 0.961 57.255 56.287 0.012 0.000 0.945 41 K CB -0.041 32.446 32.500 -0.022 0.000 0.722 41 K HN 0.370 nan 8.250 nan 0.000 0.443 42 K N 1.551 121.882 120.400 -0.115 0.000 2.382 42 K HA -0.049 4.271 4.320 -0.001 0.000 0.275 42 K C -0.733 175.619 176.600 -0.414 0.000 1.009 42 K CA -0.013 56.131 56.287 -0.238 0.000 0.970 42 K CB 0.434 32.728 32.500 -0.343 0.000 0.934 42 K HN 0.010 nan 8.250 nan 0.000 0.479 43 H N 3.251 122.017 119.070 -0.505 0.000 2.742 43 H HA 0.220 4.775 4.556 -0.001 0.000 0.302 43 H C -1.434 173.457 175.328 -0.728 0.000 1.069 43 H CA 0.122 55.819 56.048 -0.585 0.000 1.446 43 H CB 0.123 29.755 29.762 -0.216 0.000 1.462 43 H HN 0.315 nan 8.280 nan 0.000 0.499 44 F N 3.164 122.734 119.950 -0.633 0.000 2.547 44 F HA 0.183 4.710 4.527 -0.001 0.000 0.316 44 F C 1.132 176.712 175.800 -0.366 0.000 1.121 44 F CA -0.904 56.904 58.000 -0.319 0.000 0.911 44 F CB 2.013 40.886 39.000 -0.212 0.000 1.179 44 F HN 0.571 nan 8.300 nan 0.000 0.443 45 E N 1.556 121.798 120.200 0.071 0.000 2.118 45 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 45 E C 0.062 176.787 176.600 0.208 0.000 0.992 45 E CA 1.495 57.990 56.400 0.158 0.000 0.804 45 E CB -0.203 29.626 29.700 0.215 0.000 0.741 45 E HN 0.811 nan 8.360 nan 0.000 0.458 46 N N -3.186 115.617 118.700 0.172 0.000 3.308 46 N HA -0.040 4.700 4.740 -0.001 0.000 0.276 46 N C 0.183 175.769 175.510 0.126 0.000 1.533 46 N CA -0.624 52.528 53.050 0.170 0.000 0.878 46 N CB -0.157 38.447 38.487 0.196 0.000 1.566 46 N HN -0.192 nan 8.380 nan 0.000 0.546 47 Y N 0.106 120.410 120.300 0.006 0.000 2.207 47 Y HA 0.078 4.627 4.550 -0.001 0.000 0.287 47 Y C 1.475 177.336 175.900 -0.065 0.000 1.156 47 Y CA 1.716 59.793 58.100 -0.039 0.000 1.182 47 Y CB -0.115 38.328 38.460 -0.029 0.000 0.979 47 Y HN 0.495 nan 8.280 nan 0.000 0.521 48 L N -0.264 121.059 121.223 0.167 0.000 2.376 48 L HA -0.114 4.225 4.340 -0.001 0.000 0.219 48 L C 1.753 178.612 176.870 -0.020 0.000 1.133 48 L CA 0.854 55.745 54.840 0.084 0.000 0.816 48 L CB -0.375 41.748 42.059 0.105 0.000 0.933 48 L HN 0.175 nan 8.230 nan 0.000 0.449 49 E N 0.563 120.743 120.200 -0.032 0.000 2.474 49 E HA 0.176 4.525 4.350 -0.001 0.000 0.194 49 E C 0.805 177.258 176.600 -0.245 0.000 1.041 49 E CA 0.119 56.505 56.400 -0.023 0.000 0.874 49 E CB 0.281 30.055 29.700 0.123 0.000 0.914 49 E HN 0.324 nan 8.360 nan 0.000 0.498 50 A N 2.644 125.110 122.820 -0.591 0.000 2.340 50 A HA 0.154 4.473 4.320 -0.001 0.000 0.268 50 A C 0.372 177.538 177.584 -0.696 0.000 1.100 50 A CA -0.651 50.623 52.037 -1.272 0.000 0.803 50 A CB 0.320 18.621 19.000 -1.165 0.000 1.043 50 A HN 0.074 nan 8.150 nan 0.000 0.488 51 D N 1.476 121.511 120.400 -0.608 0.000 2.360 51 D HA 0.022 4.661 4.640 -0.001 0.000 0.242 51 D C 0.338 176.503 176.300 -0.226 0.000 1.184 51 D CA -0.216 53.632 54.000 -0.255 0.000 0.930 51 D CB 0.758 41.500 40.800 -0.097 0.000 1.161 51 D HN 0.660 nan 8.370 nan 0.000 0.447 52 E N 0.037 120.158 120.200 -0.131 0.000 2.110 52 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 52 E C 1.202 177.761 176.600 -0.069 0.000 0.988 52 E CA 1.107 57.446 56.400 -0.102 0.000 0.804 52 E CB 0.049 29.714 29.700 -0.058 0.000 0.745 52 E HN 0.471 nan 8.360 nan 0.000 0.458 53 D N 0.156 120.537 120.400 -0.032 0.000 2.144 53 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 53 D C 1.942 178.275 176.300 0.055 0.000 0.978 53 D CA 1.163 55.172 54.000 0.014 0.000 0.833 53 D CB -0.322 40.501 40.800 0.039 0.000 0.961 53 D HN 0.090 nan 8.370 nan 0.000 0.470 54 T N 1.230 115.809 114.554 0.041 0.000 2.777 54 T HA -0.038 4.312 4.350 -0.001 0.000 0.266 54 T C 2.231 176.990 174.700 0.099 0.000 1.040 54 T CA 0.477 62.668 62.100 0.152 0.000 1.141 54 T CB -0.197 68.677 68.868 0.010 0.000 0.868 54 T HN 0.115 nan 8.240 nan 0.000 0.444 55 L N 0.696 121.854 121.223 -0.108 0.000 2.083 55 L HA -0.075 4.265 4.340 -0.001 0.000 0.209 55 L C 3.030 179.851 176.870 -0.080 0.000 1.083 55 L CA 1.135 55.869 54.840 -0.175 0.000 0.752 55 L CB -0.675 41.180 42.059 -0.340 0.000 0.899 55 L HN 0.248 nan 8.230 nan 0.000 0.433 56 A N -0.044 122.742 122.820 -0.056 0.000 1.873 56 A HA -0.239 4.080 4.320 -0.001 0.000 0.215 56 A C 2.207 179.738 177.584 -0.088 0.000 1.186 56 A CA 1.855 53.862 52.037 -0.051 0.000 0.616 56 A CB -0.415 18.566 19.000 -0.032 0.000 0.823 56 A HN 0.349 nan 8.150 nan 0.000 0.442 57 E N -0.339 119.803 120.200 -0.095 0.000 2.152 57 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 57 E C 1.757 178.023 176.600 -0.557 0.000 0.983 57 E CA 0.946 57.187 56.400 -0.266 0.000 0.818 57 E CB -0.391 29.202 29.700 -0.178 0.000 0.758 57 E HN 0.404 nan 8.360 nan 0.000 0.467 58 L N 0.321 121.299 121.223 -0.408 0.000 2.042 58 L HA -0.056 4.284 4.340 -0.001 0.000 0.210 58 L C 2.158 178.902 176.870 -0.210 0.000 1.076 58 L CA 2.287 56.937 54.840 -0.317 0.000 0.749 58 L CB -1.037 41.064 42.059 0.070 0.000 0.893 58 L HN 0.156 nan 8.230 nan 0.000 0.432 59 A N -0.609 122.133 122.820 -0.129 0.000 1.933 59 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 59 A C 2.309 179.814 177.584 -0.132 0.000 1.175 59 A CA 2.020 54.006 52.037 -0.085 0.000 0.628 59 A CB -0.504 18.470 19.000 -0.043 0.000 0.814 59 A HN 0.555 nan 8.150 nan 0.000 0.444 60 K N -0.556 119.737 120.400 -0.178 0.000 2.097 60 K HA -0.014 4.305 4.320 -0.001 0.000 0.205 60 K C 1.820 178.280 176.600 -0.234 0.000 1.050 60 K CA 1.251 57.430 56.287 -0.180 0.000 0.938 60 K CB -0.287 32.111 32.500 -0.170 0.000 0.718 60 K HN 0.298 nan 8.250 nan 0.000 0.442 61 V N 1.079 120.794 119.914 -0.333 0.000 2.358 61 V HA -0.200 3.920 4.120 -0.001 0.000 0.246 61 V C 2.240 178.146 176.094 -0.313 0.000 1.047 61 V CA 1.344 63.399 62.300 -0.409 0.000 1.035 61 V CB -0.246 31.291 31.823 -0.476 0.000 0.658 61 V HN 0.072 nan 8.190 nan 0.000 0.452 62 V N 0.169 119.958 119.914 -0.208 0.000 2.332 62 V HA -0.327 3.793 4.120 -0.001 0.000 0.248 62 V C 2.441 178.458 176.094 -0.128 0.000 1.055 62 V CA 2.484 64.704 62.300 -0.132 0.000 1.038 62 V CB -0.672 31.107 31.823 -0.074 0.000 0.651 62 V HN 0.590 nan 8.190 nan 0.000 0.450 63 K N -0.193 120.129 120.400 -0.130 0.000 2.002 63 K HA -0.226 4.093 4.320 -0.001 0.000 0.209 63 K C 2.212 178.740 176.600 -0.120 0.000 1.048 63 K CA 1.932 58.154 56.287 -0.109 0.000 0.930 63 K CB -0.304 32.137 32.500 -0.098 0.000 0.714 63 K HN 0.327 nan 8.250 nan 0.000 0.438 64 L N 1.211 122.338 121.223 -0.160 0.000 1.989 64 L HA -0.167 4.172 4.340 -0.001 0.000 0.211 64 L C 2.077 178.857 176.870 -0.150 0.000 1.071 64 L CA 1.595 56.339 54.840 -0.160 0.000 0.749 64 L CB -0.578 41.346 42.059 -0.225 0.000 0.890 64 L HN 0.052 nan 8.230 nan 0.000 0.431 65 V N -0.791 119.001 119.914 -0.204 0.000 2.407 65 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 65 V C 2.588 178.640 176.094 -0.071 0.000 1.055 65 V CA 1.799 64.019 62.300 -0.132 0.000 1.049 65 V CB -0.763 30.974 31.823 -0.142 0.000 0.662 65 V HN 0.521 nan 8.190 nan 0.000 0.455 66 S N 0.038 115.690 115.700 -0.080 0.000 2.356 66 S HA -0.118 4.352 4.470 -0.001 0.000 0.223 66 S C 1.924 176.488 174.600 -0.060 0.000 1.032 66 S CA 1.493 59.654 58.200 -0.065 0.000 1.005 66 S CB -0.361 62.796 63.200 -0.070 0.000 0.867 66 S HN 0.460 nan 8.310 nan 0.000 0.449 67 L N 0.946 122.132 121.223 -0.061 0.000 2.042 67 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 67 L C 2.749 179.601 176.870 -0.030 0.000 1.076 67 L CA 1.267 56.078 54.840 -0.048 0.000 0.749 67 L CB -1.087 40.943 42.059 -0.049 0.000 0.893 67 L HN 0.431 nan 8.230 nan 0.000 0.432 68 G N 0.196 108.981 108.800 -0.024 0.000 2.421 68 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 68 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 68 G C 1.572 176.480 174.900 0.013 0.000 1.171 68 G CA 0.765 45.866 45.100 0.003 0.000 0.775 68 G HN 0.286 nan 8.290 nan 0.000 0.543 69 I N 0.448 121.018 120.570 -0.000 0.000 2.226 69 I HA -0.138 4.032 4.170 -0.001 0.000 0.245 69 I C 2.694 178.806 176.117 -0.007 0.000 1.100 69 I CA 1.430 62.730 61.300 0.001 0.000 1.374 69 I CB -0.200 37.791 38.000 -0.016 0.000 1.057 69 I HN 0.153 nan 8.210 nan 0.000 0.413 70 K N 0.942 121.319 120.400 -0.038 0.000 2.063 70 K HA -0.294 4.025 4.320 -0.001 0.000 0.208 70 K C 1.769 178.372 176.600 0.006 0.000 1.048 70 K CA 2.357 58.611 56.287 -0.054 0.000 0.928 70 K CB -0.139 32.317 32.500 -0.074 0.000 0.713 70 K HN 0.235 nan 8.250 nan 0.000 0.442 71 D N -0.306 120.104 120.400 0.017 0.000 2.097 71 D HA -0.096 4.544 4.640 -0.001 0.000 0.197 71 D C 1.733 178.082 176.300 0.081 0.000 0.984 71 D CA 1.515 55.538 54.000 0.039 0.000 0.826 71 D CB -0.062 40.752 40.800 0.022 0.000 0.973 71 D HN 0.313 nan 8.370 nan 0.000 0.460 72 A N 0.072 122.945 122.820 0.088 0.000 1.883 72 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 72 A C 2.239 179.976 177.584 0.256 0.000 1.186 72 A CA 2.205 54.324 52.037 0.137 0.000 0.624 72 A CB -0.839 18.229 19.000 0.114 0.000 0.822 72 A HN 0.444 nan 8.150 nan 0.000 0.444 73 V N -5.247 114.820 119.914 0.255 0.000 3.542 73 V HA 0.269 4.388 4.120 -0.001 0.000 0.296 73 V C 0.144 176.545 176.094 0.511 0.000 1.364 73 V CA 0.055 62.606 62.300 0.417 0.000 1.118 73 V CB -0.555 31.415 31.823 0.244 0.000 0.972 73 V HN 0.347 nan 8.190 nan 0.000 0.430 74 K N 0.497 121.088 120.400 0.319 0.000 3.278 74 K HA -0.175 4.145 4.320 -0.001 0.000 0.270 74 K C 0.418 177.221 176.600 0.338 0.000 0.955 74 K CA 1.109 57.565 56.287 0.282 0.000 0.723 74 K CB -2.032 30.638 32.500 0.283 0.000 1.382 74 K HN 1.086 nan 8.250 nan 0.000 0.461 75 A N 0.468 123.323 122.820 0.059 0.000 2.351 75 A HA 0.265 4.584 4.320 -0.001 0.000 0.257 75 A C 1.117 178.541 177.584 -0.266 0.000 1.087 75 A CA -0.255 51.512 52.037 -0.450 0.000 0.798 75 A CB 0.373 18.970 19.000 -0.673 0.000 1.033 75 A HN 0.254 nan 8.150 nan 0.000 0.488 76 D N 0.596 120.802 120.400 -0.323 0.000 2.327 76 D HA 0.218 4.858 4.640 -0.001 0.000 0.205 76 D C 0.835 177.033 176.300 -0.171 0.000 0.989 76 D CA 1.516 55.433 54.000 -0.138 0.000 0.873 76 D CB 0.570 41.344 40.800 -0.043 0.000 0.955 76 D HN 0.703 nan 8.370 nan 0.000 0.515 77 G N -0.273 108.361 108.800 -0.278 0.000 2.649 77 G HA2 0.641 4.600 3.960 -0.001 0.000 0.290 77 G HA3 0.641 4.600 3.960 -0.001 0.000 0.290 77 G C -1.807 172.926 174.900 -0.278 0.000 1.426 77 G CA -0.608 44.360 45.100 -0.220 0.000 0.794 77 G HN 0.024 nan 8.290 nan 0.000 0.483 78 L N -0.411 120.692 121.223 -0.199 0.000 2.472 78 L HA 0.591 4.931 4.340 -0.001 0.000 0.260 78 L C -0.515 176.272 176.870 -0.138 0.000 0.963 78 L CA -0.873 53.854 54.840 -0.189 0.000 0.829 78 L CB 2.886 44.853 42.059 -0.153 0.000 1.348 78 L HN 0.447 nan 8.230 nan 0.000 0.408 79 R N 2.905 123.325 120.500 -0.133 0.000 2.295 79 R HA 0.710 5.049 4.340 -0.001 0.000 0.324 79 R C -1.273 174.982 176.300 -0.075 0.000 0.968 79 R CA -0.558 55.480 56.100 -0.103 0.000 0.837 79 R CB 1.562 31.793 30.300 -0.114 0.000 1.133 79 R HN 0.428 nan 8.270 nan 0.000 0.450 80 L N 5.888 127.078 121.223 -0.055 0.000 2.322 80 L HA 0.667 5.006 4.340 -0.001 0.000 0.281 80 L C -0.470 176.388 176.870 -0.020 0.000 1.014 80 L CA -0.937 53.889 54.840 -0.023 0.000 0.815 80 L CB 1.209 43.250 42.059 -0.031 0.000 1.247 80 L HN 0.561 nan 8.230 nan 0.000 0.421 81 L N 0.625 121.864 121.223 0.026 0.000 2.622 81 L HA 0.854 5.193 4.340 -0.001 0.000 0.258 81 L C -0.957 175.953 176.870 0.067 0.000 0.996 81 L CA -0.457 54.387 54.840 0.007 0.000 0.858 81 L CB 2.479 44.518 42.059 -0.034 0.000 1.449 81 L HN 0.426 nan 8.230 nan 0.000 0.411 82 T N 0.245 114.794 114.554 -0.007 0.000 2.952 82 T HA 0.543 4.893 4.350 -0.001 0.000 0.305 82 T C -1.526 173.147 174.700 -0.046 0.000 1.064 82 T CA -0.543 61.545 62.100 -0.020 0.000 1.008 82 T CB 1.436 70.287 68.868 -0.028 0.000 1.078 82 T HN 0.777 nan 8.240 nan 0.000 0.459 83 N N 3.658 122.334 118.700 -0.040 0.000 2.405 83 N HA 0.544 5.283 4.740 -0.001 0.000 0.299 83 N C -0.909 174.610 175.510 0.016 0.000 1.075 83 N CA -0.453 52.587 53.050 -0.017 0.000 0.884 83 N CB 1.887 40.372 38.487 -0.004 0.000 1.194 83 N HN 0.573 nan 8.380 nan 0.000 0.491 84 I N 1.023 121.618 120.570 0.042 0.000 2.420 84 I HA 0.431 4.601 4.170 -0.001 0.000 0.282 84 I C 0.515 176.707 176.117 0.125 0.000 1.019 84 I CA -0.333 61.025 61.300 0.097 0.000 1.130 84 I CB 1.267 39.317 38.000 0.082 0.000 1.262 84 I HN 0.619 nan 8.210 nan 0.000 0.454 85 G N 5.033 113.961 108.800 0.214 0.000 2.712 85 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.686 85 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.686 85 G C 0.459 175.499 174.900 0.234 0.000 1.181 85 G CA -0.245 45.002 45.100 0.246 0.000 0.762 85 G HN 0.885 nan 8.290 nan 0.000 0.641 86 R N 0.209 120.882 120.500 0.287 0.000 2.120 86 R HA -0.067 4.273 4.340 -0.001 0.000 0.234 86 R C 2.551 178.925 176.300 0.124 0.000 1.123 86 R CA 2.391 58.630 56.100 0.231 0.000 0.975 86 R CB -0.494 29.952 30.300 0.243 0.000 0.866 86 R HN 1.120 nan 8.270 nan 0.000 0.446 87 S N 0.301 116.060 115.700 0.099 0.000 2.515 87 S HA 0.108 4.578 4.470 -0.001 0.000 0.231 87 S C 1.785 176.414 174.600 0.047 0.000 0.987 87 S CA 0.444 58.681 58.200 0.062 0.000 0.936 87 S CB 0.310 63.540 63.200 0.050 0.000 0.766 87 S HN 0.491 nan 8.310 nan 0.000 0.528 88 A N 0.248 123.101 122.820 0.054 0.000 2.348 88 A HA 0.664 4.984 4.320 -0.001 0.000 0.224 88 A C 1.531 179.128 177.584 0.022 0.000 1.227 88 A CA 0.221 52.276 52.037 0.030 0.000 0.885 88 A CB -0.596 18.421 19.000 0.029 0.000 0.933 88 A HN 1.414 nan 8.150 nan 0.000 0.506 89 G N -0.795 108.027 108.800 0.036 0.000 2.159 89 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.227 89 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.227 89 G C 0.156 175.070 174.900 0.024 0.000 0.986 89 G CA 0.250 45.366 45.100 0.025 0.000 0.651 89 G HN 0.789 nan 8.290 nan 0.000 0.523 90 Q N 0.183 119.993 119.800 0.017 0.000 2.304 90 Q HA 0.530 4.870 4.340 -0.001 0.000 0.260 90 Q C 1.390 177.257 176.000 -0.222 0.000 0.965 90 Q CA 0.299 56.048 55.803 -0.089 0.000 0.898 90 Q CB 1.205 29.871 28.738 -0.119 0.000 1.196 90 Q HN 0.912 nan 8.270 nan 0.000 0.402 91 V N 1.643 121.393 119.914 -0.273 0.000 3.480 91 V HA 0.365 4.484 4.120 -0.001 0.000 0.263 91 V C 0.364 176.247 176.094 -0.353 0.000 1.442 91 V CA -0.066 62.096 62.300 -0.230 0.000 1.053 91 V CB 0.380 32.186 31.823 -0.028 0.000 0.846 91 V HN 0.608 nan 8.190 nan 0.000 0.440 92 I N 1.405 121.779 120.570 -0.327 0.000 2.354 92 I HA 0.435 4.604 4.170 -0.001 0.000 0.286 92 I C -0.716 175.283 176.117 -0.196 0.000 1.007 92 I CA -0.520 60.663 61.300 -0.196 0.000 1.167 92 I CB 1.494 39.353 38.000 -0.236 0.000 1.320 92 I HN 0.074 nan 8.210 nan 0.000 0.458 93 F N 5.182 125.273 119.950 0.236 0.000 2.733 93 F HA 0.195 4.722 4.527 -0.001 0.000 0.344 93 F C 0.522 176.460 175.800 0.230 0.000 1.179 93 F CA -0.291 57.854 58.000 0.243 0.000 1.316 93 F CB -0.669 38.448 39.000 0.195 0.000 1.577 93 F HN 0.450 nan 8.300 nan 0.000 0.591 94 H N 0.533 119.736 119.070 0.221 0.000 3.108 94 H HA 0.358 4.914 4.556 -0.001 0.000 0.329 94 H C -0.660 174.830 175.328 0.270 0.000 0.978 94 H CA -1.348 54.745 56.048 0.075 0.000 1.413 94 H CB 1.017 30.945 29.762 0.278 0.000 1.670 94 H HN 0.179 nan 8.280 nan 0.000 0.512 95 L N 7.075 128.399 121.223 0.168 0.000 2.706 95 L HA 0.052 4.392 4.340 -0.001 0.000 0.282 95 L C -0.800 176.269 176.870 0.331 0.000 1.219 95 L CA 0.952 55.931 54.840 0.232 0.000 0.935 95 L CB -0.526 41.606 42.059 0.121 0.000 1.204 95 L HN 0.777 nan 8.230 nan 0.000 0.491 96 H N 3.198 122.312 119.070 0.073 0.000 2.996 96 H HA 0.571 5.126 4.556 -0.001 0.000 0.368 96 H C -1.485 173.815 175.328 -0.046 0.000 1.185 96 H CA -1.156 54.846 56.048 -0.078 0.000 1.160 96 H CB 0.729 30.314 29.762 -0.296 0.000 1.820 96 H HN 0.339 nan 8.280 nan 0.000 0.547 97 V N 3.412 123.306 119.914 -0.032 0.000 2.398 97 V HA 0.184 4.304 4.120 -0.001 0.000 0.286 97 V C 0.252 176.339 176.094 -0.012 0.000 1.026 97 V CA -0.639 61.649 62.300 -0.020 0.000 0.868 97 V CB 1.135 32.981 31.823 0.038 0.000 0.982 97 V HN 0.740 nan 8.190 nan 0.000 0.443 98 H N 5.103 124.219 119.070 0.076 0.000 2.548 98 H HA 0.485 5.041 4.556 -0.001 0.000 0.331 98 H C -0.582 174.790 175.328 0.074 0.000 1.093 98 H CA -0.052 56.096 56.048 0.167 0.000 1.367 98 H CB 1.777 31.647 29.762 0.180 0.000 1.455 98 H HN 0.449 nan 8.280 nan 0.000 0.519 99 I N 5.253 125.952 120.570 0.215 0.000 2.420 99 I HA 0.221 4.391 4.170 -0.001 0.000 0.282 99 I C -0.203 175.933 176.117 0.032 0.000 1.019 99 I CA -0.225 61.120 61.300 0.075 0.000 1.130 99 I CB 1.053 39.082 38.000 0.048 0.000 1.262 99 I HN 0.313 nan 8.210 nan 0.000 0.454 100 I N 8.207 128.711 120.570 -0.110 0.000 2.359 100 I HA 0.349 4.518 4.170 -0.001 0.000 0.284 100 I C -2.397 173.586 176.117 -0.223 0.000 1.018 100 I CA -1.963 59.197 61.300 -0.234 0.000 1.173 100 I CB 1.447 39.239 38.000 -0.347 0.000 1.326 100 I HN 0.177 nan 8.210 nan 0.000 0.462 101 P HA 0.149 nan 4.420 nan 0.000 0.271 101 P C -0.459 176.421 177.300 -0.700 0.000 1.218 101 P CA -0.038 62.744 63.100 -0.530 0.000 0.780 101 P CB 0.811 32.150 31.700 -0.602 0.000 0.901 102 T N -1.280 112.758 114.554 -0.861 0.000 2.906 102 T HA 0.676 5.025 4.350 -0.001 0.000 0.295 102 T C -1.560 172.694 174.700 -0.744 0.000 1.075 102 T CA -0.829 60.937 62.100 -0.557 0.000 1.005 102 T CB 1.294 70.024 68.868 -0.229 0.000 1.136 102 T HN 0.311 nan 8.240 nan 0.000 0.498 103 W N 0.218 121.517 121.300 -0.002 0.000 3.032 103 W HA 0.375 5.035 4.660 -0.001 0.000 0.335 103 W C 0.593 177.112 176.519 -0.001 0.000 1.154 103 W CA -0.723 56.626 57.345 0.006 0.000 1.204 103 W CB 2.260 31.735 29.460 0.024 0.000 1.416 103 W HN 0.899 nan 8.180 nan 0.000 0.521 104 E N 0.663 120.986 120.200 0.205 0.000 2.285 104 E HA 0.008 4.357 4.350 -0.001 0.000 0.194 104 E C 1.422 178.090 176.600 0.113 0.000 0.997 104 E CA 0.992 57.462 56.400 0.115 0.000 0.845 104 E CB 0.430 30.174 29.700 0.072 0.000 0.782 104 E HN 0.562 nan 8.360 nan 0.000 0.491 105 G N -0.152 108.736 108.800 0.146 0.000 3.069 105 G HA2 0.128 4.088 3.960 -0.001 0.000 0.205 105 G HA3 0.128 4.088 3.960 -0.001 0.000 0.205 105 G C -0.489 174.424 174.900 0.020 0.000 1.771 105 G CA -0.371 44.767 45.100 0.064 0.000 0.739 105 G HN -0.054 nan 8.290 nan 0.000 0.784 106 D N -0.344 119.998 120.400 -0.096 0.000 2.490 106 D HA 0.417 5.056 4.640 -0.001 0.000 0.232 106 D C -0.887 175.081 176.300 -0.554 0.000 1.053 106 D CA -0.312 53.485 54.000 -0.339 0.000 0.914 106 D CB 2.034 42.605 40.800 -0.382 0.000 1.431 106 D HN 0.352 nan 8.370 nan 0.000 0.483 107 Y N -1.363 118.426 120.300 -0.851 0.000 2.379 107 Y HA 0.418 4.968 4.550 -0.000 0.000 0.337 107 Y C -2.299 173.378 175.900 -0.373 0.000 1.238 107 Y CA -2.260 55.132 58.100 -1.181 0.000 1.405 107 Y CB -1.354 36.160 38.460 -1.578 0.000 1.310 107 Y HN 0.053 nan 8.280 nan 0.000 0.569 108 P HA -0.130 nan 4.420 nan 0.000 0.267 108 P C 0.224 177.633 177.300 0.181 0.000 1.175 108 P CA 0.556 63.771 63.100 0.191 0.000 0.763 108 P CB 0.701 32.549 31.700 0.248 0.000 0.795 109 D N 1.503 121.917 120.400 0.022 0.000 2.178 109 D HA -0.108 4.531 4.640 -0.001 0.000 0.202 109 D C 1.785 178.062 176.300 -0.038 0.000 0.974 109 D CA 1.211 55.213 54.000 0.002 0.000 0.841 109 D CB -0.163 40.619 40.800 -0.030 0.000 0.953 109 D HN 0.267 nan 8.370 nan 0.000 0.478 110 I N 0.690 121.145 120.570 -0.191 0.000 2.381 110 I HA -0.241 3.928 4.170 -0.001 0.000 0.255 110 I C 0.677 176.579 176.117 -0.358 0.000 1.140 110 I CA 0.861 61.954 61.300 -0.346 0.000 1.404 110 I CB -0.554 37.101 38.000 -0.575 0.000 1.075 110 I HN -0.150 nan 8.210 nan 0.000 0.433 111 F N 0.482 120.461 119.950 0.048 0.000 2.394 111 F HA 0.439 4.965 4.527 -0.001 0.000 0.340 111 F C 1.009 176.886 175.800 0.129 0.000 1.105 111 F CA -0.729 57.293 58.000 0.037 0.000 1.124 111 F CB 0.412 39.356 39.000 -0.094 0.000 1.145 111 F HN -0.299 nan 8.300 nan 0.000 0.505 112 K N 0.401 120.974 120.400 0.288 0.000 2.760 112 K HA 0.413 4.733 4.320 -0.001 0.000 0.285 112 K C -0.191 176.574 176.600 0.274 0.000 1.016 112 K CA -0.704 55.718 56.287 0.225 0.000 1.087 112 K CB 0.140 32.725 32.500 0.142 0.000 1.427 112 K HN 0.609 nan 8.250 nan 0.000 0.524 113 S N 0.295 116.113 115.700 0.196 0.000 2.599 113 S HA 0.027 4.496 4.470 -0.001 0.000 0.303 113 S C -0.319 174.411 174.600 0.216 0.000 1.267 113 S CA -0.235 58.078 58.200 0.189 0.000 1.055 113 S CB -0.382 62.874 63.200 0.094 0.000 0.790 113 S HN 0.368 nan 8.310 nan 0.000 0.500 114 F N 1.693 121.680 119.950 0.061 0.000 2.547 114 F HA 0.529 5.056 4.527 -0.001 0.000 0.316 114 F C -0.628 175.146 175.800 -0.044 0.000 1.121 114 F CA -0.987 56.973 58.000 -0.066 0.000 0.911 114 F CB 1.860 40.784 39.000 -0.127 0.000 1.179 114 F HN 0.636 nan 8.300 nan 0.000 0.443 115 K N 7.395 127.283 120.400 -0.854 0.000 2.414 115 K HA 0.352 4.672 4.320 -0.001 0.000 0.251 115 K C -2.629 173.477 176.600 -0.824 0.000 1.037 115 K CA -1.819 54.114 56.287 -0.589 0.000 0.980 115 K CB 1.039 33.327 32.500 -0.354 0.000 1.280 115 K HN 0.292 nan 8.250 nan 0.000 0.451 116 P HA -0.080 nan 4.420 nan 0.000 0.261 116 P C -0.367 176.864 177.300 -0.114 0.000 1.173 116 P CA 0.391 63.382 63.100 -0.183 0.000 0.760 116 P CB 0.440 32.205 31.700 0.107 0.000 0.783 117 R N -0.916 119.578 120.500 -0.009 0.000 3.994 117 R HA -0.217 4.123 4.340 -0.001 0.000 0.403 117 R C 0.079 176.407 176.300 0.045 0.000 1.126 117 R CA 1.233 57.365 56.100 0.054 0.000 1.143 117 R CB -1.569 28.757 30.300 0.044 0.000 1.695 117 R HN 0.544 nan 8.270 nan 0.000 0.555 118 K N 0.612 120.989 120.400 -0.039 0.000 2.346 118 K HA 0.333 4.652 4.320 -0.001 0.000 0.238 118 K C -0.290 176.332 176.600 0.035 0.000 1.039 118 K CA -0.923 55.387 56.287 0.038 0.000 0.861 118 K CB 1.466 33.929 32.500 -0.062 0.000 1.278 118 K HN 0.025 nan 8.250 nan 0.000 0.460 119 E N 1.794 122.068 120.200 0.122 0.000 2.360 119 E HA -0.024 4.326 4.350 -0.001 0.000 0.269 119 E C -0.547 176.011 176.600 -0.070 0.000 1.022 119 E CA -0.256 56.135 56.400 -0.015 0.000 0.887 119 E CB 0.695 30.395 29.700 -0.000 0.000 0.990 119 E HN 0.219 nan 8.360 nan 0.000 0.426 120 Q N 2.112 121.861 119.800 -0.084 0.000 2.169 120 Q HA 0.243 4.582 4.340 -0.001 0.000 0.234 120 Q C -0.326 175.708 176.000 0.057 0.000 0.980 120 Q CA -0.570 55.095 55.803 -0.229 0.000 0.941 120 Q CB 0.552 28.831 28.738 -0.764 0.000 1.199 120 Q HN 0.534 nan 8.270 nan 0.000 0.496 121 E N 1.082 121.294 120.200 0.020 0.000 2.374 121 E HA 0.003 4.353 4.350 -0.001 0.000 0.260 121 E C 0.732 177.460 176.600 0.213 0.000 1.101 121 E CA -0.106 56.358 56.400 0.107 0.000 0.907 121 E CB 0.731 30.471 29.700 0.066 0.000 1.014 121 E HN 0.512 nan 8.360 nan 0.000 0.427 122 K N 1.675 122.208 120.400 0.223 0.000 2.089 122 K HA -0.270 4.049 4.320 -0.001 0.000 0.210 122 K C 1.157 177.878 176.600 0.201 0.000 1.048 122 K CA 1.852 58.299 56.287 0.266 0.000 0.926 122 K CB 0.127 32.737 32.500 0.183 0.000 0.714 122 K HN 0.256 nan 8.250 nan 0.000 0.448 123 E N -0.233 120.047 120.200 0.133 0.000 2.130 123 E HA -0.228 4.122 4.350 -0.001 0.000 0.196 123 E C 1.611 178.239 176.600 0.046 0.000 0.998 123 E CA 1.520 57.973 56.400 0.088 0.000 0.806 123 E CB -0.494 29.255 29.700 0.082 0.000 0.738 123 E HN 0.513 nan 8.360 nan 0.000 0.459 124 Y N -0.080 120.152 120.300 -0.115 0.000 2.097 124 Y HA -0.328 4.221 4.550 -0.001 0.000 0.282 124 Y C 1.754 177.446 175.900 -0.348 0.000 1.152 124 Y CA 1.730 59.680 58.100 -0.250 0.000 1.136 124 Y CB -0.513 37.691 38.460 -0.427 0.000 0.975 124 Y HN 0.073 nan 8.280 nan 0.000 0.498 125 Y N 0.867 120.987 120.300 -0.300 0.000 2.181 125 Y HA -0.179 4.371 4.550 -0.001 0.000 0.288 125 Y C 2.428 177.973 175.900 -0.593 0.000 1.146 125 Y CA 1.795 59.464 58.100 -0.718 0.000 1.164 125 Y CB -0.626 37.033 38.460 -1.335 0.000 0.982 125 Y HN 0.244 nan 8.280 nan 0.000 0.515 126 E N -0.254 119.847 120.200 -0.164 0.000 2.047 126 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 126 E C 2.049 178.653 176.600 0.007 0.000 0.987 126 E CA 1.271 57.700 56.400 0.049 0.000 0.799 126 E CB -0.375 29.398 29.700 0.121 0.000 0.752 126 E HN 0.295 nan 8.360 nan 0.000 0.449 127 L N 1.111 122.303 121.223 -0.051 0.000 2.027 127 L HA -0.147 4.193 4.340 -0.001 0.000 0.206 127 L C 2.086 178.931 176.870 -0.041 0.000 1.074 127 L CA 1.441 56.267 54.840 -0.023 0.000 0.745 127 L CB -0.412 41.650 42.059 0.005 0.000 0.898 127 L HN 0.129 nan 8.230 nan 0.000 0.433 128 L N -0.216 120.886 121.223 -0.202 0.000 2.042 128 L HA -0.257 4.083 4.340 -0.001 0.000 0.210 128 L C 2.605 179.430 176.870 -0.075 0.000 1.076 128 L CA 2.097 56.809 54.840 -0.214 0.000 0.749 128 L CB -1.303 40.407 42.059 -0.582 0.000 0.893 128 L HN 0.609 nan 8.230 nan 0.000 0.432 129 Q N 0.222 119.998 119.800 -0.040 0.000 2.050 129 Q HA -0.243 4.097 4.340 -0.001 0.000 0.202 129 Q C 2.162 178.217 176.000 0.091 0.000 0.980 129 Q CA 1.848 57.703 55.803 0.086 0.000 0.840 129 Q CB 0.115 28.982 28.738 0.214 0.000 0.898 129 Q HN 0.427 nan 8.270 nan 0.000 0.424 130 K N 0.479 120.925 120.400 0.077 0.000 2.026 130 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 130 K C 2.252 178.891 176.600 0.063 0.000 1.048 130 K CA 1.799 58.129 56.287 0.072 0.000 0.929 130 K CB -0.405 32.132 32.500 0.061 0.000 0.713 130 K HN 0.485 nan 8.250 nan 0.000 0.439 131 I N -1.460 119.147 120.570 0.062 0.000 2.353 131 I HA -0.166 4.003 4.170 -0.001 0.000 0.248 131 I C 2.045 178.207 176.117 0.076 0.000 1.119 131 I CA 1.323 62.666 61.300 0.071 0.000 1.417 131 I CB -0.400 37.662 38.000 0.104 0.000 1.078 131 I HN -0.001 nan 8.210 nan 0.000 0.421 132 I N 1.082 121.696 120.570 0.074 0.000 2.252 132 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 132 I C 2.931 179.100 176.117 0.086 0.000 1.102 132 I CA 1.304 62.649 61.300 0.074 0.000 1.385 132 I CB -0.400 37.640 38.000 0.067 0.000 1.064 132 I HN 0.153 nan 8.210 nan 0.000 0.414 133 R N 0.553 121.110 120.500 0.095 0.000 2.091 133 R HA -0.234 4.106 4.340 -0.001 0.000 0.238 133 R C 2.259 178.609 176.300 0.083 0.000 1.136 133 R CA 1.794 57.956 56.100 0.103 0.000 0.959 133 R CB -0.350 30.011 30.300 0.101 0.000 0.856 133 R HN 0.408 nan 8.270 nan 0.000 0.437 134 E N 0.222 120.463 120.200 0.068 0.000 2.118 134 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 134 E C 1.665 178.293 176.600 0.047 0.000 0.992 134 E CA 1.558 57.990 56.400 0.053 0.000 0.804 134 E CB 0.101 29.828 29.700 0.044 0.000 0.741 134 E HN 0.155 nan 8.360 nan 0.000 0.458 135 S N 0.217 115.947 115.700 0.051 0.000 2.383 135 S HA -0.059 4.410 4.470 -0.001 0.000 0.227 135 S C 1.907 176.531 174.600 0.040 0.000 1.026 135 S CA 0.863 59.087 58.200 0.040 0.000 0.981 135 S CB -0.126 63.100 63.200 0.044 0.000 0.818 135 S HN 0.303 nan 8.310 nan 0.000 0.472 136 I N 1.563 122.170 120.570 0.061 0.000 2.252 136 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 136 I C 2.388 178.552 176.117 0.078 0.000 1.102 136 I CA 1.179 62.524 61.300 0.075 0.000 1.385 136 I CB -0.433 37.645 38.000 0.130 0.000 1.064 136 I HN 0.335 nan 8.210 nan 0.000 0.414 137 E N 0.748 120.995 120.200 0.078 0.000 2.085 137 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 137 E C 1.816 178.442 176.600 0.043 0.000 0.994 137 E CA 1.673 58.116 56.400 0.072 0.000 0.801 137 E CB -0.287 29.454 29.700 0.068 0.000 0.743 137 E HN 0.418 nan 8.360 nan 0.000 0.453 138 N N 0.880 119.591 118.700 0.018 0.000 2.166 138 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 138 N C 1.695 177.187 175.510 -0.031 0.000 1.019 138 N CA 0.857 53.894 53.050 -0.022 0.000 0.856 138 N CB -0.083 38.389 38.487 -0.026 0.000 0.993 138 N HN 0.081 nan 8.380 nan 0.000 0.426 139 L N 0.043 121.262 121.223 -0.007 0.000 2.131 139 L HA -0.101 4.239 4.340 -0.001 0.000 0.210 139 L C 2.137 179.006 176.870 -0.002 0.000 1.092 139 L CA 1.073 55.906 54.840 -0.012 0.000 0.759 139 L CB -0.238 41.818 42.059 -0.006 0.000 0.903 139 L HN 0.202 nan 8.230 nan 0.000 0.435 140 K N -0.548 119.870 120.400 0.029 0.000 2.288 140 K HA -0.132 4.187 4.320 -0.001 0.000 0.201 140 K C 2.187 178.819 176.600 0.053 0.000 1.048 140 K CA 0.638 56.960 56.287 0.059 0.000 0.956 140 K CB -0.016 32.548 32.500 0.106 0.000 0.746 140 K HN 0.190 nan 8.250 nan 0.000 0.461 141 R N 1.779 122.277 120.500 -0.003 0.000 2.161 141 R HA -0.055 4.284 4.340 -0.001 0.000 0.213 141 R C 1.782 177.963 176.300 -0.199 0.000 1.055 141 R CA 1.139 57.181 56.100 -0.096 0.000 0.996 141 R CB 0.270 30.448 30.300 -0.203 0.000 0.901 141 R HN 0.118 nan 8.270 nan 0.000 0.456 142 K N -0.013 120.304 120.400 -0.138 0.000 2.354 142 K HA 0.088 4.407 4.320 -0.001 0.000 0.194 142 K C 1.473 178.035 176.600 -0.064 0.000 1.045 142 K CA 0.557 56.766 56.287 -0.129 0.000 1.026 142 K CB 0.365 32.791 32.500 -0.124 0.000 0.866 142 K HN 0.350 nan 8.250 nan 0.000 0.530 143 I N -2.923 117.623 120.570 -0.040 0.000 4.219 143 I HA 0.422 4.591 4.170 -0.001 0.000 0.329 143 I C 0.346 176.451 176.117 -0.022 0.000 1.427 143 I CA -0.951 60.331 61.300 -0.029 0.000 1.151 143 I CB 0.863 38.843 38.000 -0.034 0.000 1.369 143 I HN -0.009 nan 8.210 nan 0.000 0.521 144 G N 0.796 109.595 108.800 -0.001 0.000 2.621 144 G HA2 0.123 4.083 3.960 -0.001 0.000 0.271 144 G HA3 0.123 4.083 3.960 -0.001 0.000 0.271 144 G C 0.194 175.061 174.900 -0.056 0.000 1.236 144 G CA -0.013 45.088 45.100 0.002 0.000 0.958 144 G HN 0.209 nan 8.290 nan 0.000 0.512 145 D N -1.039 119.265 120.400 -0.159 0.000 2.263 145 D HA -0.066 4.574 4.640 -0.001 0.000 0.208 145 D C 0.259 176.211 176.300 -0.579 0.000 0.971 145 D CA 1.385 55.129 54.000 -0.427 0.000 0.867 145 D CB 0.142 40.541 40.800 -0.669 0.000 0.929 145 D HN 0.386 nan 8.370 nan 0.000 0.492 146 Y N 0.692 121.048 120.300 0.092 0.000 2.672 146 Y HA 0.154 4.703 4.550 -0.001 0.000 0.272 146 Y C 0.437 176.467 175.900 0.216 0.000 1.055 146 Y CA -0.920 57.256 58.100 0.127 0.000 1.151 146 Y CB -0.027 38.501 38.460 0.114 0.000 1.190 146 Y HN -0.188 nan 8.280 nan 0.000 0.574 147 K N 0.366 120.903 120.400 0.227 0.000 2.336 147 K HA 0.069 4.388 4.320 -0.001 0.000 0.262 147 K C 0.370 177.158 176.600 0.312 0.000 0.992 147 K CA 0.074 56.473 56.287 0.187 0.000 0.927 147 K CB 0.548 33.078 32.500 0.050 0.000 0.956 147 K HN 0.564 nan 8.250 nan 0.000 0.495 148 W N -0.378 120.951 121.300 0.048 0.000 1.090 148 W HA 0.298 4.958 4.660 -0.000 0.000 0.168 148 W C -0.208 176.328 176.519 0.029 0.000 0.705 148 W CA 0.032 57.401 57.345 0.039 0.000 0.686 148 W CB -0.473 29.014 29.460 0.044 0.000 0.796 148 W HN 1.071 nan 8.180 nan 0.000 0.443 149 G N 0.000 108.504 108.800 -0.493 0.000 5.446 149 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 149 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 149 G CA 0.000 44.807 45.100 -0.488 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925