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 1lsg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVFGRcELA AAMKRHGLDN YRGYSLGNWV CAAKFESNFN TQATNRNTDG DATA SEQUENCE STDYGILQIN SRWWcNDGRT PGSRNLcNIP cSALLSSDIT ASVNcAKKIV DATA SEQUENCE SDGNGMNAWV AWRNRCKGTD VQAWIRGcRL QQHHLGGAKQ AGDV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 K N 1.329 121.720 120.400 -0.014 0.000 5.420 2 K HA -0.057 4.265 4.320 0.002 0.000 0.407 2 K C -1.763 174.884 176.600 0.078 0.000 1.074 2 K CA 0.183 56.439 56.287 -0.052 0.000 1.247 2 K CB -0.349 32.122 32.500 -0.048 0.000 1.725 2 K HN 0.614 nan 8.250 nan 0.000 0.408 3 V N 5.474 125.431 119.914 0.072 0.000 2.394 3 V HA 0.478 4.599 4.120 0.002 0.000 0.282 3 V C 0.326 176.536 176.094 0.193 0.000 1.031 3 V CA -0.534 61.895 62.300 0.216 0.000 0.881 3 V CB 0.838 32.758 31.823 0.163 0.000 0.982 3 V HN 0.355 nan 8.190 nan 0.000 0.451 4 F N 2.337 122.347 119.950 0.099 0.000 2.375 4 F HA 0.654 5.182 4.527 0.002 0.000 0.313 4 F C 1.070 176.798 175.800 -0.120 0.000 1.176 4 F CA -0.353 57.612 58.000 -0.058 0.000 1.142 4 F CB 0.763 39.644 39.000 -0.198 0.000 1.275 4 F HN 0.499 nan 8.300 nan 0.000 0.544 5 G N 0.361 109.138 108.800 -0.039 0.000 2.415 5 G HA2 0.351 4.312 3.960 0.002 0.000 0.327 5 G HA3 0.351 4.312 3.960 0.002 0.000 0.327 5 G C 0.565 175.284 174.900 -0.302 0.000 1.182 5 G CA -0.657 44.374 45.100 -0.115 0.000 0.924 5 G HN 0.700 nan 8.290 nan 0.000 0.470 6 R N 1.043 121.305 120.500 -0.398 0.000 2.159 6 R HA -0.232 4.110 4.340 0.002 0.000 0.252 6 R C 1.855 178.052 176.300 -0.171 0.000 1.144 6 R CA 2.590 58.457 56.100 -0.388 0.000 0.961 6 R CB -0.446 29.862 30.300 0.014 0.000 0.877 6 R HN 0.565 nan 8.270 nan 0.000 0.444 7 c N -0.083 118.477 118.600 -0.066 0.000 2.514 7 c HA 0.065 4.636 4.570 0.002 0.000 0.271 7 c C 2.346 176.431 174.090 -0.010 0.000 1.399 7 c CA 0.163 56.480 56.329 -0.020 0.000 1.765 7 c CB -0.578 41.928 42.510 -0.006 0.000 1.893 7 c HN 0.640 nan 8.230 nan 0.000 0.531 8 E N 1.147 121.348 120.200 0.002 0.000 2.072 8 E HA -0.218 4.134 4.350 0.002 0.000 0.191 8 E C 2.045 178.756 176.600 0.184 0.000 0.985 8 E CA 1.041 57.492 56.400 0.085 0.000 0.801 8 E CB -0.104 29.648 29.700 0.086 0.000 0.750 8 E HN 0.555 nan 8.360 nan 0.000 0.452 9 L N 0.936 122.234 121.223 0.126 0.000 1.988 9 L HA -0.020 4.321 4.340 0.002 0.000 0.207 9 L C 2.421 179.223 176.870 -0.114 0.000 1.071 9 L CA 2.255 57.000 54.840 -0.158 0.000 0.744 9 L CB -0.869 40.931 42.059 -0.430 0.000 0.893 9 L HN 0.154 nan 8.230 nan 0.000 0.433 10 A N -0.148 122.627 122.820 -0.076 0.000 1.940 10 A HA -0.293 4.029 4.320 0.002 0.000 0.221 10 A C 2.392 179.969 177.584 -0.011 0.000 1.190 10 A CA 2.517 54.545 52.037 -0.015 0.000 0.647 10 A CB -1.418 17.597 19.000 0.026 0.000 0.821 10 A HN 0.673 nan 8.150 nan 0.000 0.457 11 A N -1.056 121.761 122.820 -0.004 0.000 2.067 11 A HA 0.367 4.689 4.320 0.002 0.000 0.217 11 A C 2.347 179.923 177.584 -0.014 0.000 1.156 11 A CA 1.554 53.588 52.037 -0.005 0.000 0.683 11 A CB -0.656 18.346 19.000 0.003 0.000 0.808 11 A HN 1.042 nan 8.150 nan 0.000 0.455 12 A N -0.481 122.339 122.820 -0.000 0.000 1.970 12 A HA 0.051 4.373 4.320 0.002 0.000 0.216 12 A C 2.145 179.740 177.584 0.018 0.000 1.170 12 A CA 1.404 53.455 52.037 0.023 0.000 0.645 12 A CB -0.416 18.629 19.000 0.074 0.000 0.816 12 A HN 0.496 nan 8.150 nan 0.000 0.447 13 M N -1.036 118.535 119.600 -0.048 0.000 2.288 13 M HA -0.028 4.453 4.480 0.002 0.000 0.266 13 M C 2.083 178.323 176.300 -0.100 0.000 1.072 13 M CA 0.914 56.152 55.300 -0.102 0.000 1.132 13 M CB -0.180 32.329 32.600 -0.152 0.000 1.386 13 M HN 0.255 nan 8.290 nan 0.000 0.432 14 K N 0.766 121.126 120.400 -0.067 0.000 1.985 14 K HA -0.092 4.230 4.320 0.002 0.000 0.210 14 K C 1.945 178.493 176.600 -0.086 0.000 1.047 14 K CA 1.366 57.616 56.287 -0.062 0.000 0.932 14 K CB -0.228 32.252 32.500 -0.034 0.000 0.716 14 K HN 0.319 nan 8.250 nan 0.000 0.439 15 R N -0.195 120.242 120.500 -0.107 0.000 2.244 15 R HA -0.175 4.167 4.340 0.002 0.000 0.252 15 R C 0.823 176.936 176.300 -0.312 0.000 1.177 15 R CA 1.415 57.395 56.100 -0.200 0.000 1.004 15 R CB -0.320 29.834 30.300 -0.245 0.000 0.873 15 R HN 0.424 nan 8.270 nan 0.000 0.469 16 H N -1.857 117.141 119.070 -0.120 0.000 2.475 16 H HA 0.218 4.775 4.556 0.002 0.000 0.276 16 H C 0.788 175.993 175.328 -0.205 0.000 1.126 16 H CA 0.266 56.224 56.048 -0.150 0.000 1.023 16 H CB 1.282 30.945 29.762 -0.165 0.000 1.669 16 H HN 0.370 nan 8.280 nan 0.000 0.573 17 G N 0.538 109.275 108.800 -0.105 0.000 2.176 17 G HA2 -0.300 3.662 3.960 0.002 0.000 0.253 17 G HA3 -0.300 3.662 3.960 0.002 0.000 0.253 17 G C 0.961 175.716 174.900 -0.241 0.000 0.979 17 G CA 0.446 45.462 45.100 -0.142 0.000 0.641 17 G HN 0.422 nan 8.290 nan 0.000 0.530 18 L N 0.303 121.302 121.223 -0.374 0.000 2.341 18 L HA 0.185 4.526 4.340 0.002 0.000 0.214 18 L C 1.338 178.009 176.870 -0.330 0.000 1.115 18 L CA 0.587 55.038 54.840 -0.648 0.000 0.820 18 L CB 0.022 41.381 42.059 -1.167 0.000 0.944 18 L HN 0.213 nan 8.230 nan 0.000 0.452 19 D N 1.286 121.599 120.400 -0.145 0.000 2.429 19 D HA -0.039 4.602 4.640 0.002 0.000 0.253 19 D C 0.163 176.503 176.300 0.067 0.000 1.294 19 D CA 0.478 54.480 54.000 0.005 0.000 1.063 19 D CB -0.398 40.406 40.800 0.006 0.000 1.096 19 D HN 0.122 nan 8.370 nan 0.000 0.516 20 N N 2.075 120.863 118.700 0.146 0.000 3.069 20 N HA -0.229 4.513 4.740 0.002 0.000 0.246 20 N C -1.351 174.253 175.510 0.157 0.000 1.121 20 N CA -0.057 53.084 53.050 0.150 0.000 0.772 20 N CB -1.861 36.674 38.487 0.081 0.000 1.108 20 N HN 0.366 nan 8.380 nan 0.000 0.548 21 Y N 1.948 122.294 120.300 0.077 0.000 2.442 21 Y HA 0.261 4.813 4.550 0.002 0.000 0.330 21 Y C 1.426 177.406 175.900 0.133 0.000 1.129 21 Y CA 0.515 58.657 58.100 0.070 0.000 1.365 21 Y CB 0.382 38.851 38.460 0.015 0.000 1.233 21 Y HN 0.184 nan 8.280 nan 0.000 0.529 22 R N 3.425 123.640 120.500 -0.475 0.000 3.758 22 R HA -0.312 4.029 4.340 0.002 0.000 0.266 22 R C 0.975 177.043 176.300 -0.386 0.000 1.158 22 R CA 1.193 57.080 56.100 -0.356 0.000 0.764 22 R CB -1.594 28.497 30.300 -0.349 0.000 1.116 22 R HN 1.170 nan 8.270 nan 0.000 0.506 23 G N -1.997 106.569 108.800 -0.390 0.000 2.901 23 G HA2 -0.213 3.749 3.960 0.002 0.000 0.194 23 G HA3 -0.213 3.749 3.960 0.002 0.000 0.194 23 G C -0.446 174.185 174.900 -0.448 0.000 1.020 23 G CA -0.330 44.473 45.100 -0.496 0.000 0.787 23 G HN 0.193 nan 8.290 nan 0.000 0.477 24 Y N 3.460 123.865 120.300 0.175 0.000 2.383 24 Y HA 0.600 5.152 4.550 0.003 0.000 0.344 24 Y C 1.045 177.173 175.900 0.380 0.000 0.986 24 Y CA -0.670 57.570 58.100 0.233 0.000 1.175 24 Y CB 1.011 39.589 38.460 0.196 0.000 1.152 24 Y HN 0.267 nan 8.280 nan 0.000 0.511 25 S N 2.556 118.477 115.700 0.370 0.000 2.603 25 S HA 0.240 4.712 4.470 0.002 0.000 0.268 25 S C 1.279 176.130 174.600 0.418 0.000 1.317 25 S CA -0.873 57.512 58.200 0.309 0.000 1.012 25 S CB 0.969 64.291 63.200 0.203 0.000 0.926 25 S HN 0.805 nan 8.310 nan 0.000 0.539 26 L N 1.471 122.888 121.223 0.323 0.000 2.011 26 L HA -0.234 4.107 4.340 0.002 0.000 0.225 26 L C 2.796 179.873 176.870 0.344 0.000 1.084 26 L CA 2.020 57.054 54.840 0.323 0.000 0.791 26 L CB -1.397 40.767 42.059 0.174 0.000 0.898 26 L HN 1.037 nan 8.230 nan 0.000 0.440 27 G N -0.932 108.032 108.800 0.274 0.000 2.499 27 G HA2 -0.288 3.673 3.960 0.002 0.000 0.221 27 G HA3 -0.288 3.673 3.960 0.002 0.000 0.221 27 G C 1.355 176.377 174.900 0.204 0.000 1.109 27 G CA 0.871 46.138 45.100 0.278 0.000 0.749 27 G HN 0.429 nan 8.290 nan 0.000 0.568 28 N N -0.473 118.330 118.700 0.171 0.000 2.354 28 N HA -0.050 4.692 4.740 0.002 0.000 0.179 28 N C 1.702 177.024 175.510 -0.314 0.000 1.021 28 N CA 0.764 53.811 53.050 -0.005 0.000 0.887 28 N CB -0.099 38.328 38.487 -0.100 0.000 0.974 28 N HN 0.583 nan 8.380 nan 0.000 0.437 29 W N 0.449 121.670 121.300 -0.131 0.000 2.640 29 W HA 0.142 4.802 4.660 0.001 0.000 0.268 29 W C 2.081 178.470 176.519 -0.217 0.000 1.263 29 W CA -0.250 56.936 57.345 -0.264 0.000 1.344 29 W CB -0.433 28.887 29.460 -0.234 0.000 1.093 29 W HN -0.218 nan 8.180 nan 0.000 0.603 30 V N -0.572 119.387 119.914 0.075 0.000 2.453 30 V HA -0.275 3.846 4.120 0.002 0.000 0.247 30 V C 2.052 178.030 176.094 -0.194 0.000 1.048 30 V CA 1.700 64.018 62.300 0.031 0.000 1.049 30 V CB -0.815 31.089 31.823 0.136 0.000 0.672 30 V HN 0.370 nan 8.190 nan 0.000 0.457 31 C N 0.084 119.096 119.300 -0.480 0.000 2.450 31 C HA 0.091 4.553 4.460 0.002 0.000 0.279 31 C C 3.007 177.832 174.990 -0.275 0.000 1.335 31 C CA 0.610 59.136 59.018 -0.820 0.000 1.749 31 C CB -1.016 26.208 27.740 -0.860 0.000 1.963 31 C HN 0.568 nan 8.230 nan 0.000 0.501 32 A N 0.622 123.361 122.820 -0.136 0.000 1.855 32 A HA 0.145 4.467 4.320 0.002 0.000 0.215 32 A C 2.492 179.972 177.584 -0.174 0.000 1.191 32 A CA 2.056 54.036 52.037 -0.095 0.000 0.613 32 A CB -1.336 17.427 19.000 -0.395 0.000 0.829 32 A HN 0.765 nan 8.150 nan 0.000 0.442 33 A N -0.018 122.667 122.820 -0.225 0.000 1.940 33 A HA -0.207 4.114 4.320 0.002 0.000 0.219 33 A C 2.059 179.484 177.584 -0.266 0.000 1.176 33 A CA 2.515 54.451 52.037 -0.168 0.000 0.631 33 A CB -0.494 18.460 19.000 -0.078 0.000 0.814 33 A HN 0.554 nan 8.150 nan 0.000 0.446 34 K N -0.813 119.298 120.400 -0.482 0.000 2.001 34 K HA -0.153 4.168 4.320 0.002 0.000 0.214 34 K C 1.405 177.625 176.600 -0.634 0.000 1.050 34 K CA 2.082 57.814 56.287 -0.924 0.000 0.934 34 K CB -0.595 31.204 32.500 -1.167 0.000 0.718 34 K HN 0.318 nan 8.250 nan 0.000 0.443 35 F N 1.319 121.094 119.950 -0.291 0.000 2.502 35 F HA 0.006 4.536 4.527 0.004 0.000 0.298 35 F C 2.091 177.830 175.800 -0.102 0.000 1.111 35 F CA 0.813 58.713 58.000 -0.166 0.000 1.445 35 F CB -0.041 38.874 39.000 -0.142 0.000 1.081 35 F HN 0.156 nan 8.300 nan 0.000 0.558 36 E N -0.761 119.458 120.200 0.033 0.000 2.170 36 E HA -0.038 4.314 4.350 0.002 0.000 0.191 36 E C 1.965 178.561 176.600 -0.007 0.000 0.981 36 E CA 1.408 57.834 56.400 0.043 0.000 0.830 36 E CB -0.093 29.643 29.700 0.061 0.000 0.775 36 E HN 0.437 nan 8.360 nan 0.000 0.470 37 S N -1.440 114.208 115.700 -0.087 0.000 2.483 37 S HA 0.066 4.538 4.470 0.002 0.000 0.280 37 S C 0.337 174.858 174.600 -0.132 0.000 1.059 37 S CA 0.220 58.379 58.200 -0.069 0.000 1.359 37 S CB 0.208 63.398 63.200 -0.017 0.000 1.171 37 S HN 0.035 nan 8.310 nan 0.000 0.625 38 N N 1.135 119.636 118.700 -0.332 0.000 2.816 38 N HA -0.174 4.567 4.740 0.002 0.000 0.247 38 N C -0.474 174.872 175.510 -0.273 0.000 1.100 38 N CA 0.823 53.560 53.050 -0.521 0.000 0.687 38 N CB -2.533 35.809 38.487 -0.242 0.000 1.003 38 N HN 0.724 nan 8.380 nan 0.000 0.554 39 F N -3.357 116.582 119.950 -0.018 0.000 3.100 39 F HA -0.283 4.243 4.527 -0.002 0.000 0.283 39 F C 0.823 176.690 175.800 0.113 0.000 0.900 39 F CA 0.586 58.597 58.000 0.017 0.000 1.010 39 F CB -1.985 37.067 39.000 0.087 0.000 1.029 39 F HN 0.376 nan 8.300 nan 0.000 0.637 40 N N 1.258 120.069 118.700 0.184 0.000 2.521 40 N HA 0.162 4.903 4.740 0.002 0.000 0.236 40 N C 1.199 176.798 175.510 0.148 0.000 1.067 40 N CA 0.596 53.745 53.050 0.166 0.000 0.939 40 N CB 0.898 39.440 38.487 0.092 0.000 1.201 40 N HN 0.289 nan 8.380 nan 0.000 0.511 41 T N 0.178 114.846 114.554 0.189 0.000 3.118 41 T HA -0.104 4.248 4.350 0.002 0.000 0.269 41 T C 0.596 175.367 174.700 0.118 0.000 1.166 41 T CA 1.065 63.256 62.100 0.151 0.000 1.073 41 T CB -0.003 68.982 68.868 0.196 0.000 0.884 41 T HN 0.389 nan 8.240 nan 0.000 0.550 42 Q N -0.070 119.793 119.800 0.105 0.000 2.135 42 Q HA 0.553 4.894 4.340 0.002 0.000 0.222 42 Q C 0.668 176.719 176.000 0.084 0.000 0.808 42 Q CA -0.107 55.754 55.803 0.096 0.000 1.049 42 Q CB 0.784 29.570 28.738 0.080 0.000 1.168 42 Q HN 0.695 nan 8.270 nan 0.000 0.483 43 A N 0.733 123.597 122.820 0.073 0.000 2.310 43 A HA 0.585 4.907 4.320 0.002 0.000 0.260 43 A C 0.026 177.623 177.584 0.022 0.000 1.112 43 A CA 0.350 52.411 52.037 0.040 0.000 0.804 43 A CB 0.624 19.641 19.000 0.028 0.000 1.081 43 A HN 0.074 nan 8.150 nan 0.000 0.499 44 T N 1.428 115.955 114.554 -0.046 0.000 4.128 44 T HA 0.261 4.613 4.350 0.002 0.000 0.376 44 T C -1.580 173.030 174.700 -0.149 0.000 1.109 44 T CA -0.649 61.350 62.100 -0.169 0.000 1.087 44 T CB 0.328 69.146 68.868 -0.083 0.000 1.190 44 T HN 0.644 nan 8.240 nan 0.000 0.473 45 N N 2.984 121.567 118.700 -0.194 0.000 2.448 45 N HA 0.412 5.154 4.740 0.002 0.000 0.279 45 N C -0.467 174.966 175.510 -0.128 0.000 1.025 45 N CA -0.551 52.429 53.050 -0.117 0.000 0.898 45 N CB 2.089 40.535 38.487 -0.067 0.000 1.303 45 N HN 0.464 nan 8.380 nan 0.000 0.495 46 R N 1.494 121.938 120.500 -0.093 0.000 2.543 46 R HA 0.409 4.750 4.340 0.002 0.000 0.268 46 R C -0.468 175.802 176.300 -0.050 0.000 1.067 46 R CA -0.364 55.689 56.100 -0.079 0.000 1.142 46 R CB 0.813 31.077 30.300 -0.060 0.000 1.110 46 R HN 0.601 nan 8.270 nan 0.000 0.549 47 N N -1.891 116.783 118.700 -0.043 0.000 2.455 47 N HA 0.136 4.877 4.740 0.002 0.000 0.278 47 N C 0.225 175.718 175.510 -0.028 0.000 1.291 47 N CA -0.705 52.327 53.050 -0.030 0.000 0.780 47 N CB 1.508 39.980 38.487 -0.025 0.000 1.520 47 N HN 0.513 nan 8.380 nan 0.000 0.486 48 T N -3.380 111.161 114.554 -0.021 0.000 2.977 48 T HA -0.147 4.205 4.350 0.002 0.000 0.271 48 T C 0.778 175.461 174.700 -0.028 0.000 1.105 48 T CA 1.141 63.229 62.100 -0.021 0.000 1.116 48 T CB -0.269 68.591 68.868 -0.014 0.000 0.878 48 T HN 0.353 nan 8.240 nan 0.000 0.509 49 D N 1.730 122.108 120.400 -0.036 0.000 2.182 49 D HA 0.045 4.687 4.640 0.002 0.000 0.201 49 D C 2.012 178.273 176.300 -0.064 0.000 0.986 49 D CA 1.747 55.714 54.000 -0.056 0.000 0.847 49 D CB -0.626 40.128 40.800 -0.075 0.000 0.942 49 D HN 0.688 nan 8.370 nan 0.000 0.467 50 G N -0.486 108.282 108.800 -0.053 0.000 2.213 50 G HA2 -0.247 3.715 3.960 0.002 0.000 0.226 50 G HA3 -0.247 3.715 3.960 0.002 0.000 0.226 50 G C 0.512 175.381 174.900 -0.051 0.000 0.992 50 G CA 0.514 45.584 45.100 -0.050 0.000 0.632 50 G HN 0.468 nan 8.290 nan 0.000 0.511 51 S N -0.173 115.487 115.700 -0.067 0.000 2.686 51 S HA 0.810 5.282 4.470 0.002 0.000 0.270 51 S C -0.016 174.553 174.600 -0.052 0.000 1.194 51 S CA 0.242 58.412 58.200 -0.051 0.000 0.990 51 S CB 1.936 65.085 63.200 -0.084 0.000 1.029 51 S HN 0.568 nan 8.310 nan 0.000 0.560 52 T N 0.773 115.293 114.554 -0.057 0.000 2.916 52 T HA 0.454 4.806 4.350 0.002 0.000 0.292 52 T C -1.569 173.006 174.700 -0.209 0.000 1.055 52 T CA -0.719 61.254 62.100 -0.212 0.000 1.009 52 T CB 1.284 69.901 68.868 -0.419 0.000 1.118 52 T HN 0.506 nan 8.240 nan 0.000 0.497 53 D N 1.809 122.062 120.400 -0.245 0.000 2.443 53 D HA 0.353 4.994 4.640 0.002 0.000 0.221 53 D C -0.704 175.498 176.300 -0.163 0.000 1.097 53 D CA -0.002 53.940 54.000 -0.096 0.000 0.865 53 D CB 0.489 41.273 40.800 -0.027 0.000 1.034 53 D HN 0.371 nan 8.370 nan 0.000 0.511 54 Y N 0.690 121.039 120.300 0.081 0.000 2.519 54 Y HA 0.529 5.080 4.550 0.002 0.000 0.324 54 Y C 1.591 177.533 175.900 0.070 0.000 1.214 54 Y CA -0.180 57.961 58.100 0.068 0.000 1.260 54 Y CB 1.134 39.632 38.460 0.062 0.000 1.311 54 Y HN 0.543 nan 8.280 nan 0.000 0.505 55 G N 0.703 109.656 108.800 0.256 0.000 2.642 55 G HA2 -0.313 3.649 3.960 0.002 0.000 0.231 55 G HA3 -0.313 3.649 3.960 0.002 0.000 0.231 55 G C 0.515 175.481 174.900 0.109 0.000 1.338 55 G CA 0.118 45.313 45.100 0.159 0.000 0.883 55 G HN 0.878 nan 8.290 nan 0.000 0.570 56 I N -1.291 119.323 120.570 0.073 0.000 2.617 56 I HA 0.126 4.297 4.170 0.002 0.000 0.256 56 I C 1.789 177.917 176.117 0.019 0.000 1.167 56 I CA 0.978 62.300 61.300 0.036 0.000 1.469 56 I CB -0.042 37.952 38.000 -0.009 0.000 1.098 56 I HN 0.309 nan 8.210 nan 0.000 0.436 57 L N 0.573 121.826 121.223 0.051 0.000 2.910 57 L HA 0.266 4.607 4.340 0.002 0.000 0.252 57 L C 0.579 177.599 176.870 0.250 0.000 1.195 57 L CA 0.170 55.050 54.840 0.067 0.000 1.003 57 L CB -0.784 41.300 42.059 0.041 0.000 1.328 57 L HN 0.259 nan 8.230 nan 0.000 0.540 58 Q N 0.485 120.392 119.800 0.179 0.000 2.416 58 Q HA -0.231 4.111 4.340 0.002 0.000 0.319 58 Q C -0.205 175.915 176.000 0.201 0.000 1.318 58 Q CA 0.679 56.590 55.803 0.181 0.000 0.915 58 Q CB -1.457 27.387 28.738 0.176 0.000 1.184 58 Q HN 0.446 nan 8.270 nan 0.000 0.444 59 I N 1.196 121.892 120.570 0.209 0.000 2.436 59 I HA 0.035 4.207 4.170 0.002 0.000 0.289 59 I C 1.186 177.487 176.117 0.306 0.000 1.083 59 I CA -0.119 61.292 61.300 0.185 0.000 1.372 59 I CB 0.433 38.510 38.000 0.128 0.000 1.408 59 I HN 0.328 nan 8.210 nan 0.000 0.516 60 N N 4.323 123.239 118.700 0.361 0.000 2.454 60 N HA -0.060 4.681 4.740 0.002 0.000 0.254 60 N C 0.967 176.679 175.510 0.336 0.000 1.228 60 N CA 0.138 53.391 53.050 0.338 0.000 0.900 60 N CB 0.978 39.660 38.487 0.326 0.000 1.089 60 N HN 0.693 nan 8.380 nan 0.000 0.449 61 S N 2.505 118.325 115.700 0.199 0.000 2.593 61 S HA 0.017 4.489 4.470 0.002 0.000 0.217 61 S C 1.531 176.072 174.600 -0.098 0.000 0.966 61 S CA -0.225 58.049 58.200 0.123 0.000 0.914 61 S CB 0.319 63.652 63.200 0.221 0.000 0.776 61 S HN 0.600 nan 8.310 nan 0.000 0.523 62 R N 1.445 121.766 120.500 -0.299 0.000 2.056 62 R HA 0.098 4.440 4.340 0.002 0.000 0.227 62 R C 1.417 177.273 176.300 -0.741 0.000 1.149 62 R CA 1.944 57.652 56.100 -0.654 0.000 0.937 62 R CB -0.889 28.787 30.300 -1.041 0.000 0.835 62 R HN 0.611 nan 8.270 nan 0.000 0.430 63 W N -2.058 119.015 121.300 -0.379 0.000 2.576 63 W HA 0.152 4.813 4.660 0.002 0.000 0.275 63 W C 1.729 177.819 176.519 -0.714 0.000 1.241 63 W CA -0.246 56.626 57.345 -0.788 0.000 1.328 63 W CB -0.284 28.200 29.460 -1.626 0.000 1.092 63 W HN 0.113 nan 8.180 nan 0.000 0.586 64 W N -0.483 120.938 121.300 0.202 0.000 2.728 64 W HA 0.138 4.800 4.660 0.003 0.000 0.270 64 W C 1.428 178.000 176.519 0.088 0.000 1.150 64 W CA 0.531 57.969 57.345 0.155 0.000 1.518 64 W CB -0.674 28.879 29.460 0.155 0.000 1.069 64 W HN -0.271 nan 8.180 nan 0.000 0.590 65 c N -0.857 117.909 118.600 0.277 0.000 3.188 65 c HA 0.738 5.310 4.570 0.002 0.000 0.379 65 c C -0.584 173.540 174.090 0.057 0.000 2.263 65 c CA -0.858 55.556 56.329 0.141 0.000 1.616 65 c CB 0.926 43.504 42.510 0.113 0.000 2.632 65 c HN 0.206 nan 8.230 nan 0.000 0.488 66 N N 0.257 118.953 118.700 -0.007 0.000 2.537 66 N HA 0.298 5.040 4.740 0.002 0.000 0.281 66 N C -0.892 174.579 175.510 -0.064 0.000 1.097 66 N CA -0.035 53.001 53.050 -0.023 0.000 0.964 66 N CB 1.437 39.915 38.487 -0.014 0.000 1.588 66 N HN 0.855 nan 8.380 nan 0.000 0.511 67 D N 1.441 121.811 120.400 -0.049 0.000 2.366 67 D HA 0.219 4.860 4.640 0.002 0.000 0.205 67 D C 0.915 177.204 176.300 -0.018 0.000 1.022 67 D CA 0.521 54.486 54.000 -0.058 0.000 0.868 67 D CB -0.218 40.596 40.800 0.024 0.000 0.953 67 D HN 0.740 nan 8.370 nan 0.000 0.514 68 G N 0.634 109.427 108.800 -0.012 0.000 2.326 68 G HA2 -0.295 3.667 3.960 0.002 0.000 0.286 68 G HA3 -0.295 3.667 3.960 0.002 0.000 0.286 68 G C 0.648 175.550 174.900 0.003 0.000 1.096 68 G CA 0.291 45.386 45.100 -0.008 0.000 1.003 68 G HN 0.367 nan 8.290 nan 0.000 0.503 69 R N -1.649 118.856 120.500 0.008 0.000 3.353 69 R HA 0.034 4.375 4.340 0.002 0.000 0.123 69 R C 0.601 176.898 176.300 -0.005 0.000 0.773 69 R CA 0.476 56.583 56.100 0.012 0.000 1.642 69 R CB -0.064 30.259 30.300 0.039 0.000 1.666 69 R HN 0.350 nan 8.270 nan 0.000 0.485 70 T N 5.626 120.174 114.554 -0.011 0.000 2.902 70 T HA 0.119 4.470 4.350 0.002 0.000 0.301 70 T C -2.286 172.375 174.700 -0.065 0.000 1.012 70 T CA -0.432 61.638 62.100 -0.049 0.000 1.151 70 T CB 1.025 69.851 68.868 -0.071 0.000 0.946 70 T HN 0.095 nan 8.240 nan 0.000 0.542 71 P HA 0.311 nan 4.420 nan 0.000 0.286 71 P C 0.530 177.768 177.300 -0.104 0.000 1.269 71 P CA -0.220 62.837 63.100 -0.072 0.000 0.787 71 P CB 0.869 32.534 31.700 -0.058 0.000 0.920 72 G N 1.768 110.514 108.800 -0.091 0.000 2.298 72 G HA2 -0.220 3.741 3.960 0.002 0.000 0.287 72 G HA3 -0.220 3.741 3.960 0.002 0.000 0.287 72 G C 0.242 175.047 174.900 -0.159 0.000 1.075 72 G CA 0.222 45.255 45.100 -0.112 0.000 0.960 72 G HN 0.763 nan 8.290 nan 0.000 0.502 73 S N -0.898 114.727 115.700 -0.126 0.000 2.565 73 S HA 0.551 5.022 4.470 0.002 0.000 0.276 73 S C 1.575 176.110 174.600 -0.109 0.000 1.326 73 S CA -0.383 57.730 58.200 -0.144 0.000 1.045 73 S CB 0.773 63.920 63.200 -0.088 0.000 0.918 73 S HN 0.392 nan 8.310 nan 0.000 0.505 74 R N 2.431 122.860 120.500 -0.118 0.000 2.254 74 R HA 0.121 4.462 4.340 0.002 0.000 0.193 74 R C 0.357 176.640 176.300 -0.028 0.000 0.929 74 R CA 0.193 56.266 56.100 -0.045 0.000 1.038 74 R CB -0.888 29.429 30.300 0.029 0.000 1.009 74 R HN 0.880 nan 8.270 nan 0.000 0.512 75 N N 1.829 120.512 118.700 -0.029 0.000 2.702 75 N HA -0.195 4.547 4.740 0.002 0.000 0.261 75 N C 0.780 176.325 175.510 0.059 0.000 0.965 75 N CA 0.127 53.194 53.050 0.028 0.000 0.795 75 N CB -0.996 37.505 38.487 0.023 0.000 0.909 75 N HN 0.254 nan 8.380 nan 0.000 0.546 76 L N -1.327 119.926 121.223 0.049 0.000 2.137 76 L HA -0.333 4.009 4.340 0.002 0.000 0.213 76 L C 1.973 178.956 176.870 0.188 0.000 1.085 76 L CA 1.928 56.829 54.840 0.102 0.000 0.760 76 L CB -0.711 41.402 42.059 0.090 0.000 0.893 76 L HN 0.602 nan 8.230 nan 0.000 0.434 77 c N -1.191 117.557 118.600 0.247 0.000 2.514 77 c HA 0.079 4.650 4.570 0.002 0.000 0.271 77 c C 1.273 175.430 174.090 0.111 0.000 1.399 77 c CA -0.705 55.740 56.329 0.193 0.000 1.765 77 c CB -1.291 41.345 42.510 0.210 0.000 1.893 77 c HN 0.603 nan 8.230 nan 0.000 0.531 78 N N 0.858 119.613 118.700 0.093 0.000 2.642 78 N HA -0.178 4.563 4.740 0.002 0.000 0.269 78 N C -0.896 174.640 175.510 0.043 0.000 1.073 78 N CA 0.677 53.759 53.050 0.055 0.000 0.748 78 N CB -0.949 37.564 38.487 0.043 0.000 0.894 78 N HN 0.658 nan 8.380 nan 0.000 0.548 79 I N 0.921 121.518 120.570 0.045 0.000 2.610 79 I HA 0.327 4.499 4.170 0.002 0.000 0.289 79 I C -2.321 173.799 176.117 0.004 0.000 1.163 79 I CA -1.960 59.354 61.300 0.023 0.000 1.044 79 I CB 2.203 40.224 38.000 0.033 0.000 1.251 79 I HN -0.071 nan 8.210 nan 0.000 0.424 80 P HA -0.022 nan 4.420 nan 0.000 0.267 80 P C 0.237 177.479 177.300 -0.097 0.000 1.195 80 P CA 0.079 63.146 63.100 -0.054 0.000 0.773 80 P CB 0.534 32.203 31.700 -0.052 0.000 0.837 81 c N 0.703 119.189 118.600 -0.189 0.000 2.466 81 c HA -0.103 4.469 4.570 0.002 0.000 0.278 81 c C 2.520 176.399 174.090 -0.352 0.000 1.288 81 c CA 1.651 57.775 56.329 -0.342 0.000 1.722 81 c CB -1.636 40.368 42.510 -0.843 0.000 2.017 81 c HN 0.670 nan 8.230 nan 0.000 0.488 82 S N 1.350 116.869 115.700 -0.303 0.000 2.595 82 S HA 0.075 4.547 4.470 0.002 0.000 0.235 82 S C 1.574 176.122 174.600 -0.087 0.000 0.974 82 S CA 0.953 59.045 58.200 -0.180 0.000 0.942 82 S CB -0.344 62.783 63.200 -0.121 0.000 0.766 82 S HN 0.603 nan 8.310 nan 0.000 0.536 83 A N 1.752 124.526 122.820 -0.077 0.000 2.014 83 A HA 0.271 4.592 4.320 0.002 0.000 0.218 83 A C 2.104 179.673 177.584 -0.025 0.000 1.163 83 A CA 0.700 52.714 52.037 -0.039 0.000 0.652 83 A CB -0.556 18.425 19.000 -0.032 0.000 0.808 83 A HN 0.574 nan 8.150 nan 0.000 0.449 84 L N -0.980 120.226 121.223 -0.029 0.000 2.109 84 L HA 0.022 4.363 4.340 0.002 0.000 0.207 84 L C 0.264 177.161 176.870 0.044 0.000 1.086 84 L CA 0.378 55.226 54.840 0.012 0.000 0.760 84 L CB -0.441 41.643 42.059 0.042 0.000 0.910 84 L HN 0.226 nan 8.230 nan 0.000 0.437 85 L N 0.796 122.048 121.223 0.049 0.000 2.375 85 L HA 0.211 4.552 4.340 0.002 0.000 0.276 85 L C 0.195 177.100 176.870 0.058 0.000 1.162 85 L CA 0.092 54.984 54.840 0.087 0.000 0.991 85 L CB 0.131 42.260 42.059 0.117 0.000 1.315 85 L HN 0.109 nan 8.230 nan 0.000 0.431 86 S N 0.071 115.806 115.700 0.059 0.000 2.611 86 S HA 0.340 4.812 4.470 0.002 0.000 0.268 86 S C 0.382 175.026 174.600 0.073 0.000 1.156 86 S CA -0.499 57.732 58.200 0.051 0.000 0.817 86 S CB 1.584 64.802 63.200 0.030 0.000 1.122 86 S HN 0.165 nan 8.310 nan 0.000 0.466 87 S N 0.894 116.636 115.700 0.071 0.000 2.527 87 S HA 0.191 4.662 4.470 0.002 0.000 0.222 87 S C 0.024 174.701 174.600 0.129 0.000 0.985 87 S CA 0.198 58.461 58.200 0.104 0.000 0.921 87 S CB -0.272 62.964 63.200 0.061 0.000 0.772 87 S HN 0.648 nan 8.310 nan 0.000 0.529 88 D N 2.097 122.546 120.400 0.081 0.000 2.381 88 D HA 0.135 4.776 4.640 0.002 0.000 0.235 88 D C 0.588 176.897 176.300 0.016 0.000 1.068 88 D CA -0.420 53.624 54.000 0.073 0.000 0.832 88 D CB 0.985 41.816 40.800 0.050 0.000 1.101 88 D HN 0.123 nan 8.370 nan 0.000 0.515 89 I N 2.535 123.093 120.570 -0.020 0.000 3.749 89 I HA 0.020 4.192 4.170 0.002 0.000 0.314 89 I C 1.013 176.959 176.117 -0.284 0.000 1.278 89 I CA 0.049 61.272 61.300 -0.128 0.000 1.158 89 I CB -1.309 36.592 38.000 -0.165 0.000 1.018 89 I HN 0.116 nan 8.210 nan 0.000 0.435 90 T N 2.192 116.546 114.554 -0.332 0.000 2.665 90 T HA -0.166 4.186 4.350 0.002 0.000 0.268 90 T C 2.142 176.699 174.700 -0.238 0.000 1.035 90 T CA 2.364 64.214 62.100 -0.417 0.000 1.151 90 T CB -0.183 68.551 68.868 -0.223 0.000 0.862 90 T HN 0.636 nan 8.240 nan 0.000 0.438 91 A N 1.587 124.327 122.820 -0.134 0.000 1.835 91 A HA -0.124 4.198 4.320 0.002 0.000 0.215 91 A C 2.622 180.155 177.584 -0.085 0.000 1.199 91 A CA 2.201 54.188 52.037 -0.083 0.000 0.615 91 A CB -1.238 17.736 19.000 -0.044 0.000 0.838 91 A HN 0.444 nan 8.150 nan 0.000 0.444 92 S N -0.543 115.111 115.700 -0.076 0.000 2.389 92 S HA -0.223 4.249 4.470 0.002 0.000 0.231 92 S C 1.859 176.392 174.600 -0.112 0.000 1.052 92 S CA 1.617 59.779 58.200 -0.064 0.000 1.053 92 S CB -0.799 62.367 63.200 -0.058 0.000 0.886 92 S HN 0.336 nan 8.310 nan 0.000 0.456 93 V N 2.682 122.477 119.914 -0.199 0.000 2.261 93 V HA -0.177 3.944 4.120 0.002 0.000 0.246 93 V C 2.037 177.994 176.094 -0.228 0.000 1.047 93 V CA 1.642 63.780 62.300 -0.270 0.000 1.015 93 V CB -0.585 31.017 31.823 -0.368 0.000 0.642 93 V HN 0.540 nan 8.190 nan 0.000 0.446 94 N N -1.614 116.978 118.700 -0.179 0.000 2.609 94 N HA -0.129 4.612 4.740 0.002 0.000 0.190 94 N C 1.396 176.870 175.510 -0.062 0.000 1.157 94 N CA 1.271 54.248 53.050 -0.123 0.000 0.918 94 N CB 0.043 38.477 38.487 -0.088 0.000 0.978 94 N HN 0.545 nan 8.380 nan 0.000 0.448 95 c N -1.074 117.491 118.600 -0.058 0.000 2.553 95 c HA 0.386 4.958 4.570 0.002 0.000 0.447 95 c C 2.687 176.734 174.090 -0.072 0.000 1.351 95 c CA 0.437 56.750 56.329 -0.026 0.000 2.354 95 c CB -0.598 41.913 42.510 0.002 0.000 2.905 95 c HN 0.403 nan 8.230 nan 0.000 0.554 96 A N 2.079 124.890 122.820 -0.015 0.000 1.877 96 A HA -0.174 4.148 4.320 0.002 0.000 0.216 96 A C 1.957 179.629 177.584 0.147 0.000 1.186 96 A CA 1.918 54.056 52.037 0.168 0.000 0.620 96 A CB -0.781 18.330 19.000 0.185 0.000 0.822 96 A HN 0.832 nan 8.150 nan 0.000 0.443 97 K N -0.501 119.859 120.400 -0.068 0.000 2.664 97 K HA -0.023 4.299 4.320 0.002 0.000 0.193 97 K C 1.182 177.873 176.600 0.152 0.000 1.028 97 K CA 1.503 57.741 56.287 -0.083 0.000 1.005 97 K CB -0.119 31.993 32.500 -0.647 0.000 0.815 97 K HN 0.477 nan 8.250 nan 0.000 0.496 98 K N 0.588 121.046 120.400 0.097 0.000 2.474 98 K HA 0.225 4.546 4.320 0.002 0.000 0.204 98 K C 1.534 178.167 176.600 0.054 0.000 1.220 98 K CA -0.107 56.246 56.287 0.111 0.000 0.966 98 K CB 0.426 32.994 32.500 0.113 0.000 1.049 98 K HN 0.083 nan 8.250 nan 0.000 0.554 99 I N 1.495 121.975 120.570 -0.151 0.000 2.193 99 I HA -0.145 4.027 4.170 0.002 0.000 0.240 99 I C 1.787 177.876 176.117 -0.047 0.000 1.084 99 I CA 0.949 62.023 61.300 -0.375 0.000 1.365 99 I CB -0.169 37.389 38.000 -0.736 0.000 1.064 99 I HN -0.033 nan 8.210 nan 0.000 0.410 100 V N -2.160 117.831 119.914 0.130 0.000 3.593 100 V HA 0.097 4.218 4.120 0.002 0.000 0.275 100 V C 0.785 176.988 176.094 0.182 0.000 1.237 100 V CA 0.699 63.123 62.300 0.206 0.000 1.194 100 V CB -0.816 31.260 31.823 0.422 0.000 0.949 100 V HN 0.308 nan 8.190 nan 0.000 0.467 101 S N 0.384 116.176 115.700 0.152 0.000 2.902 101 S HA 0.274 4.746 4.470 0.002 0.000 0.250 101 S C 0.353 175.012 174.600 0.098 0.000 1.046 101 S CA 0.236 58.504 58.200 0.113 0.000 1.069 101 S CB 0.166 63.449 63.200 0.138 0.000 0.967 101 S HN 0.807 nan 8.310 nan 0.000 0.530 102 D N 0.588 121.044 120.400 0.095 0.000 2.636 102 D HA 0.439 5.081 4.640 0.002 0.000 0.270 102 D C 0.549 176.865 176.300 0.026 0.000 1.430 102 D CA 0.151 54.197 54.000 0.077 0.000 0.796 102 D CB 0.297 41.203 40.800 0.176 0.000 1.117 102 D HN 0.412 nan 8.370 nan 0.000 0.480 103 G N -0.028 108.786 108.800 0.024 0.000 2.364 103 G HA2 0.093 4.054 3.960 0.002 0.000 0.286 103 G HA3 0.093 4.054 3.960 0.002 0.000 0.286 103 G C -1.325 173.590 174.900 0.025 0.000 1.241 103 G CA -0.842 44.260 45.100 0.004 0.000 0.887 103 G HN -0.026 nan 8.290 nan 0.000 0.484 104 N N 1.174 119.893 118.700 0.031 0.000 3.324 104 N HA 0.471 5.212 4.740 0.002 0.000 0.302 104 N C 1.026 176.596 175.510 0.101 0.000 1.360 104 N CA 1.341 54.428 53.050 0.061 0.000 1.190 104 N CB -0.392 38.130 38.487 0.058 0.000 1.462 104 N HN 1.626 nan 8.380 nan 0.000 0.532 105 G N 1.701 110.566 108.800 0.110 0.000 2.527 105 G HA2 -0.322 3.639 3.960 0.002 0.000 0.268 105 G HA3 -0.322 3.639 3.960 0.002 0.000 0.268 105 G C 0.814 175.674 174.900 -0.067 0.000 1.175 105 G CA 0.173 45.373 45.100 0.167 0.000 0.962 105 G HN 0.436 nan 8.290 nan 0.000 0.560 106 M N 2.212 121.546 119.600 -0.443 0.000 2.776 106 M HA 0.024 4.506 4.480 0.002 0.000 0.233 106 M C 1.478 177.608 176.300 -0.284 0.000 1.078 106 M CA 0.464 55.336 55.300 -0.713 0.000 1.058 106 M CB -0.467 30.851 32.600 -2.138 0.000 1.611 106 M HN 0.426 nan 8.290 nan 0.000 0.541 107 N N 0.321 119.015 118.700 -0.009 0.000 2.515 107 N HA 0.026 4.767 4.740 0.002 0.000 0.191 107 N C 1.412 176.918 175.510 -0.007 0.000 1.182 107 N CA 0.486 53.627 53.050 0.151 0.000 0.879 107 N CB 0.056 38.618 38.487 0.124 0.000 0.984 107 N HN 0.356 nan 8.380 nan 0.000 0.453 108 A N 0.348 123.034 122.820 -0.224 0.000 1.929 108 A HA -0.046 4.276 4.320 0.002 0.000 0.216 108 A C 0.722 178.088 177.584 -0.363 0.000 1.176 108 A CA 0.240 52.053 52.037 -0.373 0.000 0.628 108 A CB -0.255 18.296 19.000 -0.747 0.000 0.816 108 A HN 0.276 nan 8.150 nan 0.000 0.444 109 W N 1.187 122.474 121.300 -0.022 0.000 2.581 109 W HA 0.322 4.984 4.660 0.003 0.000 0.359 109 W C 0.653 177.236 176.519 0.107 0.000 1.167 109 W CA -0.620 56.738 57.345 0.021 0.000 1.517 109 W CB 0.194 29.625 29.460 -0.048 0.000 1.519 109 W HN 0.062 nan 8.180 nan 0.000 0.431 110 V N 3.350 123.368 119.914 0.173 0.000 2.568 110 V HA -0.317 3.805 4.120 0.002 0.000 0.253 110 V C 2.212 178.362 176.094 0.094 0.000 1.072 110 V CA 2.395 64.762 62.300 0.111 0.000 1.084 110 V CB -0.930 30.932 31.823 0.065 0.000 0.676 110 V HN 0.643 nan 8.190 nan 0.000 0.469 111 A N -1.241 121.667 122.820 0.146 0.000 1.970 111 A HA -0.157 4.164 4.320 0.002 0.000 0.216 111 A C 1.869 179.473 177.584 0.033 0.000 1.170 111 A CA 1.132 53.214 52.037 0.076 0.000 0.645 111 A CB -0.573 18.518 19.000 0.152 0.000 0.816 111 A HN 0.708 nan 8.150 nan 0.000 0.447 112 W N 1.930 123.218 121.300 -0.019 0.000 2.413 112 W HA -0.206 4.455 4.660 0.001 0.000 0.315 112 W C 2.436 178.899 176.519 -0.093 0.000 1.186 112 W CA 2.162 59.455 57.345 -0.086 0.000 1.326 112 W CB -0.229 29.169 29.460 -0.103 0.000 1.153 112 W HN 0.355 nan 8.180 nan 0.000 0.489 113 R N 0.282 120.650 120.500 -0.221 0.000 2.193 113 R HA -0.107 4.234 4.340 0.002 0.000 0.229 113 R C 1.566 177.631 176.300 -0.392 0.000 1.110 113 R CA 1.796 57.593 56.100 -0.505 0.000 0.988 113 R CB -0.821 29.406 30.300 -0.123 0.000 0.871 113 R HN 0.182 nan 8.270 nan 0.000 0.458 114 N N 0.823 119.353 118.700 -0.283 0.000 2.240 114 N HA -0.000 4.741 4.740 0.002 0.000 0.187 114 N C 1.437 176.747 175.510 -0.333 0.000 1.042 114 N CA 1.125 54.025 53.050 -0.250 0.000 0.861 114 N CB -0.062 38.318 38.487 -0.179 0.000 1.026 114 N HN 0.146 nan 8.380 nan 0.000 0.441 115 R N -0.693 119.535 120.500 -0.453 0.000 2.254 115 R HA 0.282 4.623 4.340 0.002 0.000 0.195 115 R C 1.552 177.507 176.300 -0.576 0.000 0.957 115 R CA 0.354 56.049 56.100 -0.676 0.000 1.024 115 R CB -0.094 29.348 30.300 -1.430 0.000 0.952 115 R HN 0.271 nan 8.270 nan 0.000 0.484 116 C N -0.309 118.704 119.300 -0.478 0.000 2.563 116 C HA 0.220 4.681 4.460 0.002 0.000 0.346 116 C C 0.959 175.675 174.990 -0.458 0.000 1.334 116 C CA -0.762 58.057 59.018 -0.333 0.000 1.938 116 C CB -0.128 27.420 27.740 -0.320 0.000 2.445 116 C HN 0.291 nan 8.230 nan 0.000 0.541 117 K N 1.240 121.158 120.400 -0.804 0.000 2.412 117 K HA 0.380 4.701 4.320 0.002 0.000 0.281 117 K C 0.967 177.360 176.600 -0.344 0.000 1.027 117 K CA 1.081 56.928 56.287 -0.734 0.000 0.989 117 K CB -0.014 31.845 32.500 -1.069 0.000 0.935 117 K HN 0.565 nan 8.250 nan 0.000 0.475 118 G N 2.289 110.975 108.800 -0.191 0.000 2.137 118 G HA2 -0.221 3.741 3.960 0.002 0.000 0.237 118 G HA3 -0.221 3.741 3.960 0.002 0.000 0.237 118 G C 0.127 174.994 174.900 -0.055 0.000 1.002 118 G CA 0.389 45.431 45.100 -0.096 0.000 0.702 118 G HN 0.671 nan 8.290 nan 0.000 0.515 119 T N -0.405 114.130 114.554 -0.031 0.000 2.937 119 T HA 0.484 4.836 4.350 0.002 0.000 0.283 119 T C -0.163 174.581 174.700 0.073 0.000 1.012 119 T CA 0.099 62.220 62.100 0.035 0.000 0.997 119 T CB 1.339 70.259 68.868 0.086 0.000 1.136 119 T HN 0.165 nan 8.240 nan 0.000 0.551 120 D N 1.938 122.390 120.400 0.086 0.000 2.508 120 D HA 0.087 4.729 4.640 0.002 0.000 0.224 120 D C 1.566 177.968 176.300 0.171 0.000 1.171 120 D CA -0.463 53.596 54.000 0.098 0.000 1.006 120 D CB -0.284 40.553 40.800 0.061 0.000 1.073 120 D HN 0.300 nan 8.370 nan 0.000 0.513 121 V N 1.199 121.252 119.914 0.231 0.000 3.026 121 V HA -0.215 3.906 4.120 0.002 0.000 0.265 121 V C 1.887 178.211 176.094 0.383 0.000 1.121 121 V CA 1.094 63.629 62.300 0.391 0.000 1.142 121 V CB -0.855 31.157 31.823 0.315 0.000 0.730 121 V HN 0.383 nan 8.190 nan 0.000 0.503 122 Q N 0.861 120.799 119.800 0.231 0.000 2.297 122 Q HA -0.078 4.263 4.340 0.002 0.000 0.208 122 Q C 2.317 178.412 176.000 0.159 0.000 0.981 122 Q CA 1.589 57.503 55.803 0.186 0.000 0.876 122 Q CB -0.334 28.478 28.738 0.124 0.000 0.921 122 Q HN 0.810 nan 8.270 nan 0.000 0.446 123 A N -0.750 122.131 122.820 0.102 0.000 2.168 123 A HA -0.120 4.202 4.320 0.002 0.000 0.215 123 A C 1.024 178.548 177.584 -0.100 0.000 1.152 123 A CA 0.309 52.323 52.037 -0.038 0.000 0.716 123 A CB -0.588 18.331 19.000 -0.134 0.000 0.794 123 A HN 0.484 nan 8.150 nan 0.000 0.465 124 W N -0.339 121.010 121.300 0.083 0.000 2.905 124 W HA 0.168 4.829 4.660 0.001 0.000 0.251 124 W C 1.051 177.613 176.519 0.072 0.000 1.305 124 W CA 0.552 57.951 57.345 0.090 0.000 1.465 124 W CB 0.078 29.609 29.460 0.118 0.000 1.122 124 W HN 0.455 nan 8.180 nan 0.000 0.659 125 I N -2.071 118.633 120.570 0.223 0.000 3.707 125 I HA 0.327 4.498 4.170 0.002 0.000 0.330 125 I C 0.271 176.438 176.117 0.084 0.000 1.572 125 I CA -0.570 60.817 61.300 0.146 0.000 1.104 125 I CB -0.267 37.820 38.000 0.145 0.000 1.240 125 I HN -0.256 nan 8.210 nan 0.000 0.475 126 R N 1.571 122.106 120.500 0.058 0.000 2.407 126 R HA 0.627 4.969 4.340 0.002 0.000 0.303 126 R C 0.648 176.954 176.300 0.010 0.000 0.981 126 R CA 0.314 56.429 56.100 0.025 0.000 0.905 126 R CB 1.093 31.395 30.300 0.003 0.000 1.099 126 R HN 0.572 nan 8.270 nan 0.000 0.459 127 G N 2.294 111.097 108.800 0.004 0.000 2.134 127 G HA2 -0.209 3.753 3.960 0.002 0.000 0.209 127 G HA3 -0.209 3.753 3.960 0.002 0.000 0.209 127 G C -0.539 174.353 174.900 -0.014 0.000 0.993 127 G CA -0.078 45.018 45.100 -0.006 0.000 0.669 127 G HN 0.653 nan 8.290 nan 0.000 0.519 128 c N -0.804 117.792 118.600 -0.008 0.000 2.498 128 c HA 0.946 5.517 4.570 0.002 0.000 0.316 128 c C 0.949 175.032 174.090 -0.012 0.000 1.209 128 c CA -0.667 55.659 56.329 -0.006 0.000 1.518 128 c CB 2.043 44.566 42.510 0.021 0.000 2.147 128 c HN 0.420 nan 8.230 nan 0.000 0.483 129 R N 0.918 121.406 120.500 -0.019 0.000 2.702 129 R HA 0.427 4.769 4.340 0.002 0.000 0.223 129 R C -1.215 175.081 176.300 -0.007 0.000 0.953 129 R CA 0.243 56.338 56.100 -0.010 0.000 1.068 129 R CB 0.434 30.726 30.300 -0.013 0.000 1.600 129 R HN 0.525 nan 8.270 nan 0.000 0.602 130 L N 2.414 123.630 121.223 -0.013 0.000 2.847 130 L HA 0.258 4.600 4.340 0.002 0.000 0.243 130 L C -1.447 175.414 176.870 -0.016 0.000 0.978 130 L CA -0.050 54.783 54.840 -0.011 0.000 1.030 130 L CB 0.849 42.902 42.059 -0.009 0.000 1.351 130 L HN 0.215 nan 8.230 nan 0.000 0.512 131 Q N 2.004 121.795 119.800 -0.015 0.000 2.355 131 Q HA -0.249 4.093 4.340 0.002 0.000 0.359 131 Q C 1.218 177.214 176.000 -0.006 0.000 1.244 131 Q CA 1.246 57.043 55.803 -0.011 0.000 1.142 131 Q CB -0.363 28.367 28.738 -0.013 0.000 1.280 131 Q HN 0.731 nan 8.270 nan 0.000 0.300 132 Q N 0.614 120.379 119.800 -0.058 0.000 2.230 132 Q HA -0.147 4.194 4.340 0.002 0.000 0.202 132 Q C 0.356 176.259 176.000 -0.161 0.000 0.963 132 Q CA 1.660 57.377 55.803 -0.144 0.000 0.866 132 Q CB -0.290 28.232 28.738 -0.359 0.000 0.931 132 Q HN 0.805 nan 8.270 nan 0.000 0.452 133 H N -0.449 118.473 119.070 -0.247 0.000 2.847 133 H HA -0.183 4.376 4.556 0.006 0.000 0.336 133 H C -1.827 173.484 175.328 -0.028 0.000 1.221 133 H CA 1.131 57.104 56.048 -0.125 0.000 1.162 133 H CB -2.852 26.880 29.762 -0.050 0.000 1.566 133 H HN 0.760 nan 8.280 nan 0.000 0.430 134 H N 0.977 119.965 119.070 -0.136 0.000 2.851 134 H HA 0.384 4.941 4.556 0.003 0.000 0.372 134 H C 0.336 175.639 175.328 -0.042 0.000 1.158 134 H CA -1.105 54.874 56.048 -0.116 0.000 1.159 134 H CB 1.556 31.255 29.762 -0.106 0.000 1.757 134 H HN 0.220 nan 8.280 nan 0.000 0.546 135 L N 2.619 123.895 121.223 0.088 0.000 3.163 135 L HA -0.114 4.228 4.340 0.002 0.000 0.327 135 L C 0.989 177.880 176.870 0.035 0.000 1.030 135 L CA 1.791 56.660 54.840 0.048 0.000 0.897 135 L CB -1.184 40.896 42.059 0.036 0.000 1.389 135 L HN 1.054 nan 8.230 nan 0.000 0.530 136 G N 2.676 111.487 108.800 0.018 0.000 2.574 136 G HA2 0.214 4.175 3.960 0.002 0.000 0.282 136 G HA3 0.214 4.175 3.960 0.002 0.000 0.282 136 G C 0.298 175.202 174.900 0.007 0.000 1.257 136 G CA -0.191 44.915 45.100 0.010 0.000 0.956 136 G HN 2.161 nan 8.290 nan 0.000 0.560 137 G N -2.379 106.429 108.800 0.013 0.000 2.494 137 G HA2 0.783 4.745 3.960 0.002 0.000 0.308 137 G HA3 0.783 4.745 3.960 0.002 0.000 0.308 137 G C -0.034 174.880 174.900 0.023 0.000 1.263 137 G CA 0.829 45.935 45.100 0.009 0.000 0.840 137 G HN 2.319 nan 8.290 nan 0.000 0.479 138 A N -0.134 122.699 122.820 0.020 0.000 2.466 138 A HA 0.488 4.809 4.320 0.002 0.000 0.238 138 A C 1.343 178.948 177.584 0.035 0.000 1.074 138 A CA 0.740 52.793 52.037 0.027 0.000 0.774 138 A CB 0.095 19.107 19.000 0.020 0.000 1.015 138 A HN 1.474 nan 8.150 nan 0.000 0.498 139 K N 0.983 121.402 120.400 0.032 0.000 2.701 139 K HA -0.144 4.177 4.320 0.002 0.000 0.198 139 K C 0.263 176.882 176.600 0.033 0.000 1.018 139 K CA 1.254 57.560 56.287 0.031 0.000 0.945 139 K CB -0.258 32.258 32.500 0.025 0.000 0.783 139 K HN 0.484 nan 8.250 nan 0.000 0.490 140 Q N 0.492 120.316 119.800 0.039 0.000 2.412 140 Q HA 0.449 4.791 4.340 0.002 0.000 0.298 140 Q C -0.669 175.352 176.000 0.035 0.000 0.938 140 Q CA 0.283 56.107 55.803 0.034 0.000 0.968 140 Q CB 0.010 28.766 28.738 0.030 0.000 1.187 140 Q HN 0.503 nan 8.270 nan 0.000 0.421 141 A N -2.443 120.398 122.820 0.035 0.000 2.609 141 A HA 0.446 4.767 4.320 0.002 0.000 0.305 141 A C 0.212 177.815 177.584 0.033 0.000 0.888 141 A CA -0.153 51.903 52.037 0.032 0.000 0.614 141 A CB -0.489 18.533 19.000 0.038 0.000 1.326 141 A HN 0.466 nan 8.150 nan 0.000 0.417 142 G N 0.456 109.273 108.800 0.027 0.000 2.272 142 G HA2 0.053 4.015 3.960 0.002 0.000 0.280 142 G HA3 0.053 4.015 3.960 0.002 0.000 0.280 142 G C -0.212 174.703 174.900 0.025 0.000 1.067 142 G CA 1.235 46.351 45.100 0.026 0.000 0.902 142 G HN 1.930 nan 8.290 nan 0.000 0.500 143 D N -0.462 119.951 120.400 0.021 0.000 2.371 143 D HA 0.581 5.222 4.640 0.002 0.000 0.256 143 D C 0.430 176.740 176.300 0.017 0.000 1.193 143 D CA 0.680 54.692 54.000 0.019 0.000 0.881 143 D CB 1.247 42.057 40.800 0.016 0.000 1.143 143 D HN 0.757 nan 8.370 nan 0.000 0.473 144 V N 0.000 119.924 119.914 0.017 0.000 2.409 144 V HA 0.000 4.121 4.120 0.002 0.000 0.244 144 V CA 0.000 62.309 62.300 0.015 0.000 1.235 144 V CB 0.000 31.831 31.823 0.014 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556