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 1czs_1_A DATA FIRST_RESID 0 DATA SEQUENCE GcSTPLGMEN GKIENKQITA SSFKKSWWGD YWEPFRARLN AQGRVNAWQA DATA SEQUENCE KANNNKQWLE IDLLKIKKIT AIITQGCKSL SSEMYVKSYT IHYSEQGVEW DATA SEQUENCE KPYRLKSSMV DKIFEGNTNT KGHVKNFFNP PIISRFIRVI PKTWNQSITL DATA SEQUENCE RLELFGcDIY 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 0 G C 0.000 174.950 174.900 0.084 0.000 0.946 0 G CA 0.000 45.131 45.100 0.052 0.000 0.502 1 c N 1.825 120.489 118.600 0.107 0.000 3.164 1 c HA 0.744 5.312 4.570 -0.004 0.000 0.250 1 c C 0.724 174.912 174.090 0.164 0.000 1.151 1 c CA 0.112 56.525 56.329 0.139 0.000 1.449 1 c CB -0.747 41.847 42.510 0.141 0.000 1.825 1 c HN 1.371 nan 8.230 nan 0.000 0.478 2 S N 0.616 116.419 115.700 0.173 0.000 3.088 2 S HA 0.162 4.629 4.470 -0.004 0.000 0.249 2 S C -0.120 174.654 174.600 0.290 0.000 0.877 2 S CA -0.204 58.127 58.200 0.219 0.000 1.184 2 S CB -0.194 63.094 63.200 0.146 0.000 1.170 2 S HN 0.592 nan 8.310 nan 0.000 0.603 3 T N 6.072 120.765 114.554 0.232 0.000 2.832 3 T HA 0.379 4.727 4.350 -0.004 0.000 0.296 3 T C -2.681 172.125 174.700 0.176 0.000 0.968 3 T CA -1.076 61.143 62.100 0.199 0.000 1.107 3 T CB 0.811 69.749 68.868 0.118 0.000 0.916 3 T HN 0.209 nan 8.240 nan 0.000 0.517 4 P HA 0.086 nan 4.420 nan 0.000 0.263 4 P C 0.562 177.747 177.300 -0.192 0.000 1.195 4 P CA -0.009 62.926 63.100 -0.274 0.000 0.762 4 P CB 0.635 32.224 31.700 -0.184 0.000 0.799 5 L N 1.978 123.046 121.223 -0.258 0.000 2.465 5 L HA 0.073 4.410 4.340 -0.004 0.000 0.224 5 L C 1.669 178.461 176.870 -0.129 0.000 1.145 5 L CA 1.312 56.062 54.840 -0.149 0.000 0.834 5 L CB -0.669 41.312 42.059 -0.131 0.000 0.944 5 L HN 0.726 nan 8.230 nan 0.000 0.451 6 G N -2.342 106.367 108.800 -0.152 0.000 2.200 6 G HA2 -0.187 3.770 3.960 -0.004 0.000 0.145 6 G HA3 -0.187 3.770 3.960 -0.004 0.000 0.145 6 G C 0.752 175.592 174.900 -0.099 0.000 1.021 6 G CA -0.166 44.870 45.100 -0.106 0.000 0.720 6 G HN -0.085 nan 8.290 nan 0.000 0.494 7 M N 0.586 120.109 119.600 -0.129 0.000 2.098 7 M HA 0.113 4.591 4.480 -0.004 0.000 0.262 7 M C 2.077 178.339 176.300 -0.064 0.000 1.072 7 M CA 2.055 57.299 55.300 -0.094 0.000 1.133 7 M CB -1.061 31.469 32.600 -0.116 0.000 1.344 7 M HN 0.475 nan 8.290 nan 0.000 0.414 8 E N 1.008 121.162 120.200 -0.077 0.000 2.072 8 E HA -0.212 4.135 4.350 -0.004 0.000 0.191 8 E C 1.431 178.016 176.600 -0.025 0.000 0.985 8 E CA 1.583 57.961 56.400 -0.038 0.000 0.801 8 E CB -0.020 29.662 29.700 -0.030 0.000 0.750 8 E HN 0.579 nan 8.360 nan 0.000 0.452 9 N N -0.560 118.118 118.700 -0.036 0.000 2.463 9 N HA 0.014 4.752 4.740 -0.004 0.000 0.181 9 N C 1.235 176.728 175.510 -0.027 0.000 1.078 9 N CA 1.184 54.220 53.050 -0.024 0.000 0.902 9 N CB 0.359 38.832 38.487 -0.022 0.000 0.970 9 N HN 0.290 nan 8.380 nan 0.000 0.451 10 G N 0.100 108.880 108.800 -0.034 0.000 2.175 10 G HA2 -0.351 3.606 3.960 -0.004 0.000 0.244 10 G HA3 -0.351 3.606 3.960 -0.004 0.000 0.244 10 G C 0.921 175.795 174.900 -0.044 0.000 0.982 10 G CA 0.443 45.522 45.100 -0.035 0.000 0.641 10 G HN 0.436 nan 8.290 nan 0.000 0.527 11 K N -0.323 120.049 120.400 -0.047 0.000 2.103 11 K HA 0.067 4.385 4.320 -0.004 0.000 0.207 11 K C 1.177 177.743 176.600 -0.057 0.000 1.048 11 K CA 0.913 57.170 56.287 -0.049 0.000 0.930 11 K CB 0.017 32.487 32.500 -0.049 0.000 0.716 11 K HN 0.515 nan 8.250 nan 0.000 0.444 12 I N 2.846 123.379 120.570 -0.062 0.000 2.294 12 I HA -0.001 4.167 4.170 -0.004 0.000 0.295 12 I C 0.121 176.205 176.117 -0.055 0.000 1.098 12 I CA -0.159 61.102 61.300 -0.064 0.000 1.277 12 I CB 0.506 38.465 38.000 -0.069 0.000 1.434 12 I HN 0.134 nan 8.210 nan 0.000 0.498 13 E N 4.869 125.032 120.200 -0.062 0.000 2.392 13 E HA 0.043 4.390 4.350 -0.004 0.000 0.259 13 E C 0.561 177.113 176.600 -0.081 0.000 1.108 13 E CA -0.481 55.873 56.400 -0.076 0.000 0.916 13 E CB 0.619 30.270 29.700 -0.082 0.000 0.989 13 E HN 0.468 nan 8.360 nan 0.000 0.432 14 N N 1.758 120.369 118.700 -0.149 0.000 2.091 14 N HA -0.234 4.504 4.740 -0.004 0.000 0.193 14 N C 1.501 176.936 175.510 -0.124 0.000 1.021 14 N CA 1.732 54.643 53.050 -0.232 0.000 0.862 14 N CB -0.271 37.781 38.487 -0.724 0.000 1.018 14 N HN 0.472 nan 8.380 nan 0.000 0.429 15 K N 0.570 120.896 120.400 -0.123 0.000 2.211 15 K HA -0.138 4.180 4.320 -0.004 0.000 0.204 15 K C 1.507 178.114 176.600 0.011 0.000 1.047 15 K CA 1.277 57.537 56.287 -0.044 0.000 0.935 15 K CB -0.267 32.205 32.500 -0.047 0.000 0.728 15 K HN 0.295 nan 8.250 nan 0.000 0.452 16 Q N 0.540 120.337 119.800 -0.005 0.000 2.451 16 Q HA 0.160 4.497 4.340 -0.004 0.000 0.206 16 Q C -0.029 175.994 176.000 0.040 0.000 0.947 16 Q CA 0.339 56.144 55.803 0.003 0.000 0.937 16 Q CB 0.106 28.817 28.738 -0.045 0.000 1.025 16 Q HN 0.382 nan 8.270 nan 0.000 0.511 17 I N 1.195 121.802 120.570 0.061 0.000 2.362 17 I HA 0.259 4.427 4.170 -0.004 0.000 0.289 17 I C -0.062 176.102 176.117 0.078 0.000 0.994 17 I CA -0.592 60.744 61.300 0.060 0.000 1.158 17 I CB 1.713 39.742 38.000 0.049 0.000 1.315 17 I HN -0.087 nan 8.210 nan 0.000 0.451 18 T N 2.436 117.026 114.554 0.061 0.000 2.887 18 T HA 0.955 5.302 4.350 -0.004 0.000 0.292 18 T C -0.638 174.001 174.700 -0.101 0.000 1.087 18 T CA -0.873 61.261 62.100 0.056 0.000 1.009 18 T CB 2.376 71.364 68.868 0.200 0.000 1.203 18 T HN 0.718 nan 8.240 nan 0.000 0.518 19 A N 0.368 123.015 122.820 -0.288 0.000 2.593 19 A HA 0.743 5.060 4.320 -0.004 0.000 0.290 19 A C 1.102 177.976 177.584 -1.184 0.000 1.126 19 A CA -0.154 51.390 52.037 -0.822 0.000 0.695 19 A CB 0.852 19.337 19.000 -0.857 0.000 1.290 19 A HN 1.426 nan 8.150 nan 0.000 0.414 20 S N 0.014 114.617 115.700 -1.829 0.000 2.399 20 S HA 0.153 4.620 4.470 -0.004 0.000 0.231 20 S C 0.861 175.163 174.600 -0.496 0.000 1.022 20 S CA 1.425 58.801 58.200 -1.372 0.000 0.983 20 S CB -0.693 61.737 63.200 -1.283 0.000 0.803 20 S HN 2.391 nan 8.310 nan 0.000 0.480 21 S N -0.276 115.273 115.700 -0.252 0.000 2.643 21 S HA 0.652 5.120 4.470 -0.004 0.000 0.266 21 S C -1.355 173.373 174.600 0.214 0.000 1.130 21 S CA -1.072 57.069 58.200 -0.097 0.000 0.817 21 S CB 0.568 63.651 63.200 -0.196 0.000 1.107 21 S HN 0.982 nan 8.310 nan 0.000 0.471 22 F N -0.792 119.142 119.950 -0.027 0.000 2.641 22 F HA 0.763 5.287 4.527 -0.005 0.000 0.308 22 F C -0.821 174.891 175.800 -0.146 0.000 1.105 22 F CA -1.077 56.909 58.000 -0.022 0.000 0.964 22 F CB 1.441 40.513 39.000 0.120 0.000 1.294 22 F HN 0.851 nan 8.300 nan 0.000 0.442 23 K N 2.728 123.139 120.400 0.019 0.000 2.350 23 K HA 0.265 4.582 4.320 -0.004 0.000 0.279 23 K C -1.018 175.674 176.600 0.154 0.000 1.027 23 K CA -0.384 55.869 56.287 -0.055 0.000 0.969 23 K CB 0.740 33.151 32.500 -0.148 0.000 0.954 23 K HN 0.857 nan 8.250 nan 0.000 0.474 24 K N 3.180 123.507 120.400 -0.121 0.000 2.579 24 K HA 0.120 4.438 4.320 -0.004 0.000 0.250 24 K C -0.795 175.692 176.600 -0.187 0.000 0.952 24 K CA -0.578 55.603 56.287 -0.176 0.000 0.857 24 K CB 1.241 33.387 32.500 -0.590 0.000 1.123 24 K HN 0.765 nan 8.250 nan 0.000 0.433 25 S N 2.407 118.140 115.700 0.054 0.000 2.614 25 S HA 0.118 4.586 4.470 -0.004 0.000 0.265 25 S C 0.775 175.241 174.600 -0.223 0.000 1.303 25 S CA -0.466 57.720 58.200 -0.022 0.000 1.000 25 S CB 0.363 63.760 63.200 0.327 0.000 0.935 25 S HN 0.776 nan 8.310 nan 0.000 0.551 26 W N -0.079 120.973 121.300 -0.412 0.000 2.468 26 W HA 0.152 4.810 4.660 -0.003 0.000 0.262 26 W C 0.445 176.434 176.519 -0.884 0.000 1.241 26 W CA -0.534 56.278 57.345 -0.888 0.000 1.232 26 W CB 0.040 28.474 29.460 -1.709 0.000 1.124 26 W HN 0.624 nan 8.180 nan 0.000 0.597 27 W N 0.667 122.134 121.300 0.279 0.000 1.817 27 W HA 0.414 5.072 4.660 -0.004 0.000 0.289 27 W C 0.964 177.563 176.519 0.134 0.000 0.841 27 W CA -0.506 56.954 57.345 0.191 0.000 2.216 27 W CB -0.133 29.421 29.460 0.157 0.000 2.396 27 W HN 0.068 nan 8.180 nan 0.000 0.421 28 G N 1.417 110.368 108.800 0.252 0.000 2.216 28 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.269 28 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.269 28 G C 0.080 174.985 174.900 0.009 0.000 0.981 28 G CA 0.551 45.716 45.100 0.108 0.000 0.658 28 G HN 0.347 nan 8.290 nan 0.000 0.539 29 D N 0.381 120.899 120.400 0.196 0.000 2.336 29 D HA 0.360 4.998 4.640 -0.004 0.000 0.249 29 D C -0.388 176.073 176.300 0.268 0.000 1.213 29 D CA 0.174 54.203 54.000 0.048 0.000 0.870 29 D CB 0.497 41.344 40.800 0.078 0.000 1.076 29 D HN 0.165 nan 8.370 nan 0.000 0.483 30 Y N 0.955 121.129 120.300 -0.209 0.000 2.356 30 Y HA 0.157 4.703 4.550 -0.007 0.000 0.334 30 Y C -0.018 175.715 175.900 -0.279 0.000 0.958 30 Y CA -1.764 56.308 58.100 -0.046 0.000 1.196 30 Y CB 0.315 38.789 38.460 0.024 0.000 1.137 30 Y HN 0.303 nan 8.280 nan 0.000 0.485 31 W N 2.707 124.078 121.300 0.118 0.000 1.496 31 W HA 0.320 4.979 4.660 -0.003 0.000 0.422 31 W C 0.359 176.782 176.519 -0.159 0.000 0.638 31 W CA -0.534 56.785 57.345 -0.042 0.000 2.105 31 W CB -0.360 29.058 29.460 -0.070 0.000 1.639 31 W HN 0.446 nan 8.180 nan 0.000 0.304 32 E N 1.329 121.264 120.200 -0.441 0.000 2.418 32 E HA -0.079 4.269 4.350 -0.004 0.000 0.261 32 E C -1.261 175.001 176.600 -0.564 0.000 1.070 32 E CA -1.029 54.774 56.400 -0.996 0.000 0.931 32 E CB 0.592 29.316 29.700 -1.627 0.000 0.954 32 E HN -0.011 nan 8.360 nan 0.000 0.439 33 P HA -0.215 nan 4.420 nan 0.000 0.216 33 P C 0.787 177.952 177.300 -0.225 0.000 1.154 33 P CA 1.391 64.287 63.100 -0.340 0.000 0.865 33 P CB -0.061 31.420 31.700 -0.365 0.000 0.789 34 F N -2.115 117.778 119.950 -0.095 0.000 2.722 34 F HA 0.100 4.630 4.527 0.004 0.000 0.298 34 F C 1.597 177.377 175.800 -0.032 0.000 1.175 34 F CA 0.287 58.246 58.000 -0.068 0.000 1.462 34 F CB -0.968 37.986 39.000 -0.076 0.000 1.111 34 F HN -0.249 nan 8.300 nan 0.000 0.592 35 R N 1.255 121.683 120.500 -0.119 0.000 2.276 35 R HA 0.275 4.612 4.340 -0.004 0.000 0.196 35 R C 1.161 177.504 176.300 0.073 0.000 0.961 35 R CA 0.677 56.773 56.100 -0.006 0.000 1.024 35 R CB -0.622 29.627 30.300 -0.085 0.000 0.940 35 R HN 0.340 nan 8.270 nan 0.000 0.480 36 A N 2.457 125.330 122.820 0.089 0.000 3.004 36 A HA 0.082 4.399 4.320 -0.004 0.000 0.252 36 A C -0.099 177.515 177.584 0.050 0.000 1.802 36 A CA 0.008 52.108 52.037 0.106 0.000 1.424 36 A CB -0.550 18.524 19.000 0.124 0.000 1.005 36 A HN 0.070 nan 8.150 nan 0.000 0.631 37 R N 0.551 121.080 120.500 0.049 0.000 2.338 37 R HA 0.366 4.704 4.340 -0.004 0.000 0.317 37 R C -0.290 176.020 176.300 0.018 0.000 0.968 37 R CA -0.850 55.262 56.100 0.019 0.000 0.849 37 R CB 1.433 31.748 30.300 0.025 0.000 1.128 37 R HN 0.463 nan 8.270 nan 0.000 0.448 38 L N 4.328 125.540 121.223 -0.018 0.000 2.653 38 L HA -0.219 4.118 4.340 -0.004 0.000 0.288 38 L C 0.128 177.023 176.870 0.042 0.000 1.243 38 L CA 1.164 55.989 54.840 -0.024 0.000 0.906 38 L CB 0.067 42.073 42.059 -0.088 0.000 1.154 38 L HN 0.892 nan 8.230 nan 0.000 0.498 39 N N 0.649 119.409 118.700 0.100 0.000 2.815 39 N HA -0.196 4.542 4.740 -0.004 0.000 0.247 39 N C 0.281 175.841 175.510 0.083 0.000 1.030 39 N CA 1.138 54.263 53.050 0.125 0.000 0.881 39 N CB -1.206 37.362 38.487 0.136 0.000 1.134 39 N HN 0.695 nan 8.380 nan 0.000 0.582 40 A N 0.492 123.355 122.820 0.071 0.000 2.540 40 A HA 0.242 4.559 4.320 -0.004 0.000 0.239 40 A C 0.807 178.430 177.584 0.064 0.000 1.061 40 A CA 0.475 52.548 52.037 0.060 0.000 0.758 40 A CB 0.461 19.496 19.000 0.059 0.000 0.991 40 A HN 0.148 nan 8.150 nan 0.000 0.502 41 Q N 0.134 119.962 119.800 0.048 0.000 2.306 41 Q HA 0.759 5.096 4.340 -0.004 0.000 0.269 41 Q C 0.265 176.281 176.000 0.028 0.000 1.053 41 Q CA 0.349 56.179 55.803 0.044 0.000 0.879 41 Q CB 1.896 30.655 28.738 0.035 0.000 1.344 41 Q HN 1.894 nan 8.270 nan 0.000 0.464 42 G N 0.161 108.977 108.800 0.027 0.000 2.408 42 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.682 42 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.682 42 G C 0.139 175.038 174.900 -0.003 0.000 1.303 42 G CA -0.068 45.033 45.100 0.001 0.000 0.966 42 G HN 0.537 nan 8.290 nan 0.000 0.560 43 R N -1.030 119.445 120.500 -0.042 0.000 2.097 43 R HA 0.037 4.374 4.340 -0.004 0.000 0.236 43 R C 1.052 177.235 176.300 -0.195 0.000 1.135 43 R CA 2.240 58.304 56.100 -0.059 0.000 0.934 43 R CB -0.477 29.772 30.300 -0.085 0.000 0.846 43 R HN 0.527 nan 8.270 nan 0.000 0.431 44 V N 2.676 122.346 119.914 -0.408 0.000 2.311 44 V HA 0.131 4.249 4.120 -0.004 0.000 0.275 44 V C -0.457 175.433 176.094 -0.341 0.000 1.022 44 V CA -0.531 61.237 62.300 -0.887 0.000 0.830 44 V CB 1.181 32.438 31.823 -0.944 0.000 1.012 44 V HN 0.597 nan 8.190 nan 0.000 0.452 45 N N 3.185 121.858 118.700 -0.046 0.000 2.241 45 N HA 0.457 5.194 4.740 -0.004 0.000 0.238 45 N C -0.405 175.219 175.510 0.190 0.000 1.244 45 N CA 0.229 53.331 53.050 0.086 0.000 0.880 45 N CB 1.651 40.203 38.487 0.108 0.000 1.179 45 N HN 0.577 nan 8.380 nan 0.000 0.513 46 A N -0.273 122.740 122.820 0.322 0.000 2.601 46 A HA 0.508 4.826 4.320 -0.004 0.000 0.291 46 A C -2.278 175.529 177.584 0.371 0.000 1.075 46 A CA -0.948 51.272 52.037 0.306 0.000 0.671 46 A CB 0.603 19.756 19.000 0.254 0.000 1.277 46 A HN 0.264 nan 8.150 nan 0.000 0.417 47 W N 1.320 122.668 121.300 0.081 0.000 2.272 47 W HA 0.619 5.277 4.660 -0.003 0.000 0.318 47 W C -0.420 176.109 176.519 0.016 0.000 1.255 47 W CA 0.171 57.531 57.345 0.024 0.000 1.200 47 W CB 0.772 30.192 29.460 -0.067 0.000 1.170 47 W HN 0.673 nan 8.180 nan 0.000 0.549 48 Q N 4.501 123.840 119.800 -0.769 0.000 2.323 48 Q HA 0.573 4.911 4.340 -0.004 0.000 0.271 48 Q C -0.371 174.898 176.000 -1.219 0.000 1.048 48 Q CA -0.944 54.259 55.803 -1.000 0.000 0.792 48 Q CB 2.094 30.372 28.738 -0.766 0.000 1.280 48 Q HN 0.642 nan 8.270 nan 0.000 0.441 49 A N 1.858 123.851 122.820 -1.377 0.000 2.425 49 A HA 0.066 4.384 4.320 -0.004 0.000 0.242 49 A C 0.928 178.213 177.584 -0.498 0.000 1.077 49 A CA 0.086 51.621 52.037 -0.835 0.000 0.781 49 A CB 0.482 19.046 19.000 -0.727 0.000 1.020 49 A HN 0.906 nan 8.150 nan 0.000 0.494 50 K N 0.398 120.599 120.400 -0.332 0.000 2.103 50 K HA 0.112 4.429 4.320 -0.004 0.000 0.204 50 K C 0.523 176.948 176.600 -0.291 0.000 1.052 50 K CA 1.424 57.525 56.287 -0.310 0.000 0.945 50 K CB -0.066 32.247 32.500 -0.311 0.000 0.722 50 K HN 0.825 nan 8.250 nan 0.000 0.443 51 A N 0.808 123.457 122.820 -0.285 0.000 2.414 51 A HA 0.420 4.738 4.320 -0.004 0.000 0.306 51 A C -1.502 175.892 177.584 -0.317 0.000 1.054 51 A CA -0.880 51.010 52.037 -0.245 0.000 0.724 51 A CB 1.003 19.901 19.000 -0.171 0.000 1.267 51 A HN 0.356 nan 8.150 nan 0.000 0.418 52 N N 2.031 120.550 118.700 -0.302 0.000 2.602 52 N HA 0.393 5.130 4.740 -0.004 0.000 0.238 52 N C -0.439 174.984 175.510 -0.146 0.000 1.084 52 N CA -0.335 52.435 53.050 -0.468 0.000 0.952 52 N CB 0.445 38.715 38.487 -0.362 0.000 1.244 52 N HN 0.786 nan 8.380 nan 0.000 0.512 53 N N -0.145 118.445 118.700 -0.184 0.000 3.316 53 N HA 0.190 4.928 4.740 -0.004 0.000 0.300 53 N C -0.493 175.119 175.510 0.170 0.000 1.567 53 N CA -0.931 52.191 53.050 0.120 0.000 0.821 53 N CB 0.167 38.687 38.487 0.054 0.000 1.748 53 N HN 0.121 nan 8.380 nan 0.000 0.603 54 N N -1.063 117.760 118.700 0.206 0.000 2.313 54 N HA 0.094 4.831 4.740 -0.004 0.000 0.207 54 N C -0.473 175.122 175.510 0.142 0.000 1.141 54 N CA 0.038 53.210 53.050 0.203 0.000 0.830 54 N CB 0.033 38.632 38.487 0.186 0.000 1.008 54 N HN 0.599 nan 8.380 nan 0.000 0.481 55 K N -0.347 120.111 120.400 0.096 0.000 2.478 55 K HA 0.184 4.502 4.320 -0.004 0.000 0.205 55 K C -0.237 176.413 176.600 0.083 0.000 1.033 55 K CA -0.343 56.007 56.287 0.105 0.000 1.091 55 K CB 0.556 33.099 32.500 0.071 0.000 0.844 55 K HN 0.116 nan 8.250 nan 0.000 0.507 56 Q N 0.890 120.716 119.800 0.043 0.000 2.214 56 Q HA 0.356 4.693 4.340 -0.004 0.000 0.251 56 Q C -0.359 175.698 176.000 0.094 0.000 0.936 56 Q CA -0.242 55.542 55.803 -0.031 0.000 0.894 56 Q CB 1.350 30.069 28.738 -0.031 0.000 1.252 56 Q HN 0.227 nan 8.270 nan 0.000 0.448 57 W N 0.913 122.204 121.300 -0.015 0.000 3.464 57 W HA 0.538 5.194 4.660 -0.008 0.000 0.292 57 W C -2.163 174.085 176.519 -0.451 0.000 1.262 57 W CA -0.802 56.422 57.345 -0.202 0.000 1.202 57 W CB 0.444 29.732 29.460 -0.286 0.000 1.334 57 W HN 0.546 nan 8.180 nan 0.000 0.561 58 L N 2.627 123.702 121.223 -0.247 0.000 2.325 58 L HA 0.525 4.863 4.340 -0.004 0.000 0.281 58 L C -0.391 176.426 176.870 -0.088 0.000 1.004 58 L CA -0.264 54.246 54.840 -0.549 0.000 0.823 58 L CB 1.866 43.425 42.059 -0.833 0.000 1.236 58 L HN 0.620 nan 8.230 nan 0.000 0.415 59 E N 5.329 125.568 120.200 0.064 0.000 2.183 59 E HA 0.514 4.862 4.350 -0.004 0.000 0.271 59 E C -1.496 175.165 176.600 0.100 0.000 0.919 59 E CA -0.723 55.750 56.400 0.123 0.000 0.781 59 E CB 1.935 31.762 29.700 0.211 0.000 1.140 59 E HN 0.618 nan 8.360 nan 0.000 0.402 60 I N 3.364 124.004 120.570 0.116 0.000 2.418 60 I HA 0.177 4.345 4.170 -0.004 0.000 0.287 60 I C -0.813 175.332 176.117 0.046 0.000 1.008 60 I CA -0.815 60.519 61.300 0.055 0.000 1.104 60 I CB 1.768 39.765 38.000 -0.005 0.000 1.264 60 I HN 0.440 nan 8.210 nan 0.000 0.438 61 D N 6.924 127.294 120.400 -0.050 0.000 2.359 61 D HA 0.278 4.916 4.640 -0.004 0.000 0.230 61 D C 0.547 176.657 176.300 -0.318 0.000 1.118 61 D CA -0.196 53.579 54.000 -0.374 0.000 0.844 61 D CB 1.291 41.904 40.800 -0.311 0.000 1.059 61 D HN 0.444 nan 8.370 nan 0.000 0.493 62 L N 4.090 125.105 121.223 -0.346 0.000 2.610 62 L HA 0.095 4.432 4.340 -0.004 0.000 0.232 62 L C 1.491 178.226 176.870 -0.226 0.000 1.149 62 L CA 0.055 54.760 54.840 -0.225 0.000 0.872 62 L CB -0.293 41.663 42.059 -0.172 0.000 0.992 62 L HN 0.590 nan 8.230 nan 0.000 0.447 63 L N -1.415 119.623 121.223 -0.308 0.000 5.134 63 L HA -0.325 4.013 4.340 -0.004 0.000 0.407 63 L C 0.374 177.137 176.870 -0.178 0.000 0.869 63 L CA 1.570 56.276 54.840 -0.224 0.000 1.827 63 L CB -1.411 40.564 42.059 -0.140 0.000 1.501 63 L HN 0.530 nan 8.230 nan 0.000 0.610 64 K N -0.491 119.803 120.400 -0.176 0.000 2.579 64 K HA 0.648 4.965 4.320 -0.004 0.000 0.284 64 K C -0.577 175.953 176.600 -0.116 0.000 0.990 64 K CA -1.127 55.086 56.287 -0.122 0.000 0.880 64 K CB 1.807 34.248 32.500 -0.099 0.000 1.488 64 K HN 0.005 nan 8.250 nan 0.000 0.425 65 I N 2.413 122.935 120.570 -0.080 0.000 2.587 65 I HA 0.062 4.229 4.170 -0.004 0.000 0.284 65 I C 0.085 176.153 176.117 -0.082 0.000 1.134 65 I CA 0.329 61.591 61.300 -0.063 0.000 1.410 65 I CB 0.178 38.155 38.000 -0.038 0.000 1.392 65 I HN 0.482 nan 8.210 nan 0.000 0.545 66 K N 5.047 125.401 120.400 -0.077 0.000 2.349 66 K HA 0.524 4.841 4.320 -0.004 0.000 0.243 66 K C -0.909 175.658 176.600 -0.055 0.000 1.058 66 K CA -1.244 54.995 56.287 -0.079 0.000 0.871 66 K CB 1.710 34.164 32.500 -0.077 0.000 1.337 66 K HN 0.194 nan 8.250 nan 0.000 0.469 67 K N 1.775 122.157 120.400 -0.030 0.000 2.316 67 K HA 0.335 4.652 4.320 -0.004 0.000 0.267 67 K C -1.363 175.255 176.600 0.030 0.000 1.025 67 K CA -0.298 55.990 56.287 0.003 0.000 0.896 67 K CB 0.312 32.838 32.500 0.042 0.000 1.124 67 K HN 0.352 nan 8.250 nan 0.000 0.451 68 I N 4.336 124.909 120.570 0.005 0.000 2.312 68 I HA 0.194 4.361 4.170 -0.004 0.000 0.290 68 I C 1.074 177.319 176.117 0.214 0.000 1.008 68 I CA -0.200 61.137 61.300 0.062 0.000 1.226 68 I CB 1.816 39.777 38.000 -0.065 0.000 1.371 68 I HN 0.837 nan 8.210 nan 0.000 0.468 69 T N 1.797 116.543 114.554 0.321 0.000 3.015 69 T HA 0.695 5.042 4.350 -0.004 0.000 0.250 69 T C 0.522 175.454 174.700 0.388 0.000 1.057 69 T CA 0.274 62.605 62.100 0.385 0.000 1.066 69 T CB 0.381 69.423 68.868 0.291 0.000 0.959 69 T HN 0.627 nan 8.240 nan 0.000 0.488 70 A N 0.329 123.341 122.820 0.320 0.000 2.586 70 A HA 0.791 5.109 4.320 -0.004 0.000 0.290 70 A C -2.014 175.631 177.584 0.102 0.000 1.086 70 A CA -0.959 51.017 52.037 -0.103 0.000 0.665 70 A CB 1.110 19.859 19.000 -0.419 0.000 1.279 70 A HN 0.536 nan 8.150 nan 0.000 0.423 71 I N 0.118 120.592 120.570 -0.160 0.000 2.752 71 I HA 0.715 4.883 4.170 -0.004 0.000 0.295 71 I C -1.899 174.197 176.117 -0.035 0.000 1.219 71 I CA -1.028 60.276 61.300 0.007 0.000 1.030 71 I CB 1.648 39.638 38.000 -0.017 0.000 1.259 71 I HN 0.632 nan 8.210 nan 0.000 0.423 72 I N 5.514 126.116 120.570 0.055 0.000 2.545 72 I HA 0.470 4.637 4.170 -0.004 0.000 0.292 72 I C -0.475 175.614 176.117 -0.047 0.000 1.040 72 I CA -0.431 60.867 61.300 -0.003 0.000 1.068 72 I CB 2.444 40.450 38.000 0.011 0.000 1.251 72 I HN 0.614 nan 8.210 nan 0.000 0.424 73 T N 1.954 116.497 114.554 -0.019 0.000 2.916 73 T HA 0.722 5.069 4.350 -0.004 0.000 0.292 73 T C -0.764 173.957 174.700 0.034 0.000 1.055 73 T CA -0.772 61.322 62.100 -0.011 0.000 1.009 73 T CB 2.511 71.376 68.868 -0.004 0.000 1.118 73 T HN 0.607 nan 8.240 nan 0.000 0.497 74 Q N -0.510 119.323 119.800 0.055 0.000 2.553 74 Q HA 0.653 4.991 4.340 -0.004 0.000 0.293 74 Q C -0.012 176.057 176.000 0.115 0.000 1.038 74 Q CA -1.240 54.621 55.803 0.097 0.000 0.777 74 Q CB 2.441 31.247 28.738 0.114 0.000 1.487 74 Q HN 0.989 nan 8.270 nan 0.000 0.426 75 G N -0.378 108.501 108.800 0.132 0.000 3.019 75 G HA2 0.701 4.659 3.960 -0.004 0.000 0.152 75 G HA3 0.701 4.659 3.960 -0.004 0.000 0.152 75 G C -0.645 174.328 174.900 0.122 0.000 1.320 75 G CA -0.050 45.149 45.100 0.165 0.000 1.013 75 G HN 0.873 nan 8.290 nan 0.000 0.593 76 C N -2.076 117.291 119.300 0.113 0.000 3.312 76 C HA 0.871 5.329 4.460 -0.004 0.000 0.332 76 C C -0.924 174.113 174.990 0.077 0.000 1.340 76 C CA -1.191 57.884 59.018 0.094 0.000 1.265 76 C CB 1.175 28.976 27.740 0.101 0.000 1.563 76 C HN 1.059 nan 8.230 nan 0.000 0.471 77 K N 0.641 121.090 120.400 0.082 0.000 2.477 77 K HA 0.793 5.111 4.320 -0.004 0.000 0.255 77 K C -1.323 175.321 176.600 0.074 0.000 0.952 77 K CA -0.006 56.322 56.287 0.068 0.000 0.826 77 K CB 2.210 34.753 32.500 0.072 0.000 1.331 77 K HN 1.101 nan 8.250 nan 0.000 0.437 78 S N 3.890 119.624 115.700 0.057 0.000 2.397 78 S HA 0.386 4.854 4.470 -0.004 0.000 0.190 78 S C -0.495 174.133 174.600 0.046 0.000 1.100 78 S CA -0.483 57.757 58.200 0.067 0.000 1.150 78 S CB -0.761 62.494 63.200 0.090 0.000 1.302 78 S HN 0.835 nan 8.310 nan 0.000 0.417 79 L N 1.500 122.748 121.223 0.042 0.000 7.928 79 L HA -0.243 4.095 4.340 -0.004 0.000 0.053 79 L C 1.489 178.377 176.870 0.031 0.000 1.501 79 L CA 0.904 55.763 54.840 0.031 0.000 1.328 79 L CB -1.564 40.511 42.059 0.026 0.000 3.006 79 L HN 0.605 nan 8.230 nan 0.000 1.230 80 S N -0.900 114.816 115.700 0.026 0.000 2.603 80 S HA 0.071 4.539 4.470 -0.004 0.000 0.220 80 S C 0.588 175.206 174.600 0.030 0.000 0.967 80 S CA 0.348 58.565 58.200 0.028 0.000 0.920 80 S CB -0.414 62.799 63.200 0.022 0.000 0.773 80 S HN 0.631 nan 8.310 nan 0.000 0.529 81 S N 1.979 117.693 115.700 0.023 0.000 2.416 81 S HA 0.314 4.782 4.470 -0.004 0.000 0.302 81 S C -0.504 174.110 174.600 0.023 0.000 1.120 81 S CA -0.700 57.506 58.200 0.011 0.000 1.067 81 S CB 0.037 63.232 63.200 -0.010 0.000 1.057 81 S HN 0.419 nan 8.310 nan 0.000 0.518 82 E N 3.737 123.967 120.200 0.050 0.000 2.134 82 E HA 0.387 4.734 4.350 -0.004 0.000 0.278 82 E C -0.513 176.136 176.600 0.081 0.000 0.959 82 E CA -0.208 56.265 56.400 0.121 0.000 0.783 82 E CB 1.231 31.062 29.700 0.219 0.000 1.095 82 E HN 0.677 nan 8.360 nan 0.000 0.399 83 M N 3.474 123.126 119.600 0.088 0.000 2.456 83 M HA 0.525 5.003 4.480 -0.004 0.000 0.324 83 M C -1.078 175.317 176.300 0.159 0.000 1.124 83 M CA -1.029 54.257 55.300 -0.024 0.000 0.959 83 M CB 1.288 33.808 32.600 -0.132 0.000 1.692 83 M HN 0.487 nan 8.290 nan 0.000 0.444 84 Y N -1.192 119.129 120.300 0.034 0.000 2.638 84 Y HA 0.563 5.111 4.550 -0.005 0.000 0.334 84 Y C -1.773 174.215 175.900 0.147 0.000 1.182 84 Y CA -1.529 56.613 58.100 0.070 0.000 1.102 84 Y CB 0.271 38.777 38.460 0.077 0.000 1.343 84 Y HN 0.334 nan 8.280 nan 0.000 0.463 85 V N 3.765 123.877 119.914 0.331 0.000 2.432 85 V HA 0.222 4.340 4.120 -0.004 0.000 0.271 85 V C 0.581 176.932 176.094 0.429 0.000 1.046 85 V CA -0.365 62.149 62.300 0.358 0.000 0.945 85 V CB 1.184 33.197 31.823 0.318 0.000 0.992 85 V HN 0.910 nan 8.190 nan 0.000 0.471 86 K N 2.600 123.218 120.400 0.363 0.000 2.186 86 K HA 0.096 4.413 4.320 -0.004 0.000 0.202 86 K C 0.613 177.361 176.600 0.247 0.000 1.052 86 K CA 0.847 57.318 56.287 0.306 0.000 0.965 86 K CB 0.293 32.906 32.500 0.189 0.000 0.746 86 K HN 0.790 nan 8.250 nan 0.000 0.457 87 S N -0.634 115.228 115.700 0.270 0.000 2.547 87 S HA 0.555 5.022 4.470 -0.004 0.000 0.270 87 S C -1.406 173.386 174.600 0.320 0.000 1.150 87 S CA -1.123 57.179 58.200 0.171 0.000 0.850 87 S CB 1.010 64.256 63.200 0.077 0.000 1.118 87 S HN 0.236 nan 8.310 nan 0.000 0.461 88 Y N -1.833 118.622 120.300 0.259 0.000 2.677 88 Y HA 0.806 5.355 4.550 -0.003 0.000 0.334 88 Y C -0.511 175.606 175.900 0.363 0.000 1.196 88 Y CA -0.698 57.563 58.100 0.268 0.000 1.059 88 Y CB 0.588 39.184 38.460 0.226 0.000 1.315 88 Y HN 0.958 nan 8.280 nan 0.000 0.455 89 T N -0.001 114.860 114.554 0.512 0.000 2.949 89 T HA 0.792 5.139 4.350 -0.004 0.000 0.287 89 T C -0.944 174.077 174.700 0.535 0.000 1.034 89 T CA -0.787 61.637 62.100 0.540 0.000 1.018 89 T CB 1.795 70.902 68.868 0.399 0.000 1.135 89 T HN 0.644 nan 8.240 nan 0.000 0.532 90 I N 1.220 122.158 120.570 0.612 0.000 2.498 90 I HA 0.389 4.557 4.170 -0.004 0.000 0.290 90 I C -0.198 176.297 176.117 0.630 0.000 1.032 90 I CA -0.619 60.960 61.300 0.466 0.000 1.073 90 I CB 1.696 39.906 38.000 0.350 0.000 1.251 90 I HN 0.828 nan 8.210 nan 0.000 0.426 91 H N 5.612 124.862 119.070 0.299 0.000 2.621 91 H HA 0.621 5.174 4.556 -0.005 0.000 0.360 91 H C -1.252 174.355 175.328 0.465 0.000 1.163 91 H CA -0.696 55.525 56.048 0.289 0.000 1.194 91 H CB 2.733 32.573 29.762 0.131 0.000 1.649 91 H HN 0.535 nan 8.280 nan 0.000 0.532 92 Y N -0.817 119.770 120.300 0.478 0.000 2.615 92 Y HA 0.672 5.219 4.550 -0.005 0.000 0.341 92 Y C -0.846 175.110 175.900 0.093 0.000 1.089 92 Y CA -1.107 57.203 58.100 0.350 0.000 1.049 92 Y CB 1.855 40.412 38.460 0.162 0.000 1.296 92 Y HN 0.529 nan 8.280 nan 0.000 0.470 93 S N -0.326 115.379 115.700 0.007 0.000 2.543 93 S HA 0.316 4.783 4.470 -0.004 0.000 0.274 93 S C -0.499 174.056 174.600 -0.075 0.000 1.149 93 S CA -0.624 57.344 58.200 -0.388 0.000 0.866 93 S CB 1.674 64.055 63.200 -1.364 0.000 1.111 93 S HN 0.877 nan 8.310 nan 0.000 0.457 94 E N 0.908 121.053 120.200 -0.091 0.000 2.250 94 E HA 0.049 4.396 4.350 -0.004 0.000 0.192 94 E C 0.907 177.551 176.600 0.074 0.000 0.986 94 E CA 0.448 56.868 56.400 0.032 0.000 0.849 94 E CB 0.184 29.880 29.700 -0.006 0.000 0.797 94 E HN 0.497 nan 8.360 nan 0.000 0.482 95 Q N -1.289 118.426 119.800 -0.142 0.000 2.353 95 Q HA 0.145 4.483 4.340 -0.004 0.000 0.240 95 Q C 1.215 176.871 176.000 -0.572 0.000 0.868 95 Q CA 0.797 56.506 55.803 -0.156 0.000 0.944 95 Q CB 1.998 30.625 28.738 -0.184 0.000 1.104 95 Q HN 0.355 nan 8.270 nan 0.000 0.531 96 G N 0.687 108.766 108.800 -1.201 0.000 2.195 96 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.224 96 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.224 96 G C 0.075 174.406 174.900 -0.948 0.000 0.990 96 G CA 0.192 44.268 45.100 -1.707 0.000 0.639 96 G HN 0.159 nan 8.290 nan 0.000 0.514 97 V N 0.706 120.173 119.914 -0.744 0.000 2.555 97 V HA 0.773 4.891 4.120 -0.004 0.000 0.302 97 V C 0.088 175.840 176.094 -0.569 0.000 1.038 97 V CA -0.801 61.223 62.300 -0.461 0.000 0.887 97 V CB 1.684 33.353 31.823 -0.256 0.000 0.991 97 V HN 0.415 nan 8.190 nan 0.000 0.434 98 E N 2.352 122.294 120.200 -0.430 0.000 7.439 98 E HA -0.165 4.182 4.350 -0.004 0.000 0.300 98 E C -1.732 174.511 176.600 -0.596 0.000 0.813 98 E CA 0.552 56.746 56.400 -0.342 0.000 1.419 98 E CB -0.346 29.199 29.700 -0.259 0.000 0.921 98 E HN 0.644 nan 8.360 nan 0.000 0.266 99 W N 3.245 124.406 121.300 -0.231 0.000 2.573 99 W HA 0.487 5.143 4.660 -0.007 0.000 0.326 99 W C 0.846 177.142 176.519 -0.373 0.000 1.049 99 W CA -0.609 56.569 57.345 -0.279 0.000 1.220 99 W CB 1.150 30.474 29.460 -0.226 0.000 1.373 99 W HN 0.228 nan 8.180 nan 0.000 0.507 100 K N 4.906 125.111 120.400 -0.324 0.000 2.244 100 K HA 0.465 4.783 4.320 -0.004 0.000 0.260 100 K C -2.475 173.815 176.600 -0.516 0.000 0.951 100 K CA -1.930 54.066 56.287 -0.484 0.000 0.826 100 K CB 1.731 33.830 32.500 -0.668 0.000 1.108 100 K HN 0.066 nan 8.250 nan 0.000 0.433 101 P HA 0.013 nan 4.420 nan 0.000 0.282 101 P C -1.299 176.135 177.300 0.224 0.000 1.249 101 P CA -0.352 62.718 63.100 -0.050 0.000 0.806 101 P CB 0.514 32.172 31.700 -0.070 0.000 0.984 102 Y N 3.577 124.129 120.300 0.421 0.000 2.496 102 Y HA 0.222 4.770 4.550 -0.004 0.000 0.334 102 Y C 0.519 176.617 175.900 0.330 0.000 1.080 102 Y CA 0.335 58.737 58.100 0.504 0.000 1.355 102 Y CB 0.409 39.223 38.460 0.591 0.000 1.193 102 Y HN 0.331 nan 8.280 nan 0.000 0.523 103 R N 6.353 126.707 120.500 -0.243 0.000 2.621 103 R HA 0.462 4.800 4.340 -0.004 0.000 0.284 103 R C -1.385 174.737 176.300 -0.296 0.000 0.998 103 R CA -0.785 55.223 56.100 -0.152 0.000 0.895 103 R CB 1.155 31.424 30.300 -0.051 0.000 1.195 103 R HN 0.785 nan 8.270 nan 0.000 0.450 104 L N 4.164 125.302 121.223 -0.142 0.000 2.467 104 L HA 0.114 4.451 4.340 -0.004 0.000 0.270 104 L C 1.348 178.180 176.870 -0.063 0.000 1.205 104 L CA 0.138 54.927 54.840 -0.086 0.000 0.828 104 L CB 0.721 42.779 42.059 -0.002 0.000 1.101 104 L HN 0.704 nan 8.230 nan 0.000 0.479 105 K N 0.512 120.890 120.400 -0.037 0.000 2.103 105 K HA -0.140 4.177 4.320 -0.004 0.000 0.207 105 K C 1.699 178.292 176.600 -0.011 0.000 1.048 105 K CA 1.727 58.002 56.287 -0.020 0.000 0.930 105 K CB -0.149 32.350 32.500 -0.000 0.000 0.716 105 K HN 0.732 nan 8.250 nan 0.000 0.444 106 S N -0.239 115.458 115.700 -0.005 0.000 2.650 106 S HA 0.068 4.535 4.470 -0.004 0.000 0.219 106 S C 0.512 175.109 174.600 -0.005 0.000 0.960 106 S CA -0.505 57.694 58.200 -0.002 0.000 0.925 106 S CB 0.296 63.498 63.200 0.004 0.000 0.775 106 S HN 0.068 nan 8.310 nan 0.000 0.525 107 S N 0.027 115.721 115.700 -0.010 0.000 2.548 107 S HA 0.615 5.083 4.470 -0.004 0.000 0.286 107 S C 0.148 174.744 174.600 -0.008 0.000 1.098 107 S CA -0.797 57.399 58.200 -0.008 0.000 0.930 107 S CB 1.308 64.503 63.200 -0.008 0.000 1.070 107 S HN 0.336 nan 8.310 nan 0.000 0.480 108 M N 3.032 122.630 119.600 -0.002 0.000 2.431 108 M HA 0.206 4.684 4.480 -0.004 0.000 0.237 108 M C -0.039 176.265 176.300 0.007 0.000 1.130 108 M CA -0.033 55.266 55.300 -0.000 0.000 1.002 108 M CB 0.474 33.075 32.600 0.000 0.000 1.524 108 M HN 0.519 nan 8.290 nan 0.000 0.482 109 V N -3.753 116.168 119.914 0.013 0.000 3.001 109 V HA 0.544 4.662 4.120 -0.004 0.000 0.314 109 V C -0.703 175.417 176.094 0.044 0.000 1.099 109 V CA -1.317 60.999 62.300 0.028 0.000 0.989 109 V CB 1.578 33.418 31.823 0.028 0.000 1.040 109 V HN -0.063 nan 8.190 nan 0.000 0.434 110 D N 2.027 122.474 120.400 0.079 0.000 2.488 110 D HA 0.162 4.799 4.640 -0.004 0.000 0.238 110 D C 0.058 176.428 176.300 0.117 0.000 1.138 110 D CA 0.409 54.492 54.000 0.138 0.000 0.873 110 D CB 0.781 41.703 40.800 0.203 0.000 1.183 110 D HN 0.768 nan 8.370 nan 0.000 0.458 111 K N 3.048 123.536 120.400 0.147 0.000 2.378 111 K HA 0.076 4.393 4.320 -0.004 0.000 0.288 111 K C -0.649 175.886 176.600 -0.108 0.000 1.057 111 K CA -0.199 56.078 56.287 -0.017 0.000 0.971 111 K CB 0.126 32.631 32.500 0.008 0.000 0.975 111 K HN 0.256 nan 8.250 nan 0.000 0.475 112 I N 6.753 127.233 120.570 -0.150 0.000 2.337 112 I HA 0.158 4.325 4.170 -0.004 0.000 0.291 112 I C -0.168 175.779 176.117 -0.283 0.000 1.046 112 I CA -0.377 60.867 61.300 -0.095 0.000 1.324 112 I CB -0.323 37.657 38.000 -0.034 0.000 1.409 112 I HN 0.496 nan 8.210 nan 0.000 0.494 113 F N 4.458 124.278 119.950 -0.216 0.000 2.394 113 F HA 0.255 4.780 4.527 -0.003 0.000 0.340 113 F C 1.171 176.705 175.800 -0.445 0.000 1.105 113 F CA -0.616 57.147 58.000 -0.394 0.000 1.124 113 F CB 0.791 39.368 39.000 -0.703 0.000 1.145 113 F HN 0.338 nan 8.300 nan 0.000 0.505 114 E N 2.215 122.370 120.200 -0.075 0.000 2.257 114 E HA 0.226 4.573 4.350 -0.004 0.000 0.278 114 E C 0.483 177.097 176.600 0.022 0.000 1.049 114 E CA -0.084 56.302 56.400 -0.024 0.000 0.876 114 E CB 1.107 30.814 29.700 0.011 0.000 1.035 114 E HN 0.827 nan 8.360 nan 0.000 0.419 115 G N 3.343 112.209 108.800 0.110 0.000 2.714 115 G HA2 0.128 4.086 3.960 -0.004 0.000 0.197 115 G HA3 0.128 4.086 3.960 -0.004 0.000 0.197 115 G C 0.124 175.154 174.900 0.216 0.000 1.449 115 G CA -0.563 44.715 45.100 0.295 0.000 1.065 115 G HN 0.427 nan 8.290 nan 0.000 0.575 116 N N -0.823 118.022 118.700 0.241 0.000 2.424 116 N HA 0.392 5.130 4.740 -0.004 0.000 0.257 116 N C 0.793 176.315 175.510 0.019 0.000 1.250 116 N CA 0.498 53.605 53.050 0.096 0.000 0.946 116 N CB 1.148 39.664 38.487 0.049 0.000 1.175 116 N HN 0.515 nan 8.380 nan 0.000 0.477 117 T N -3.710 110.704 114.554 -0.233 0.000 3.058 117 T HA 0.263 4.611 4.350 -0.004 0.000 0.278 117 T C -0.261 174.018 174.700 -0.701 0.000 0.974 117 T CA -0.395 61.548 62.100 -0.262 0.000 0.893 117 T CB -0.555 68.271 68.868 -0.070 0.000 1.138 117 T HN 0.684 nan 8.240 nan 0.000 0.529 118 N N -0.156 117.927 118.700 -1.028 0.000 3.277 118 N HA 0.288 5.025 4.740 -0.004 0.000 0.278 118 N C 0.659 175.792 175.510 -0.628 0.000 1.544 118 N CA -0.132 52.436 53.050 -0.804 0.000 0.869 118 N CB 0.558 38.871 38.487 -0.289 0.000 1.584 118 N HN -0.026 nan 8.380 nan 0.000 0.564 119 T N -3.504 110.936 114.554 -0.189 0.000 3.035 119 T HA 0.028 4.375 4.350 -0.004 0.000 0.259 119 T C 0.989 175.707 174.700 0.030 0.000 1.078 119 T CA 1.383 63.489 62.100 0.010 0.000 1.132 119 T CB -0.182 68.740 68.868 0.090 0.000 0.900 119 T HN 0.783 nan 8.240 nan 0.000 0.480 120 K N 0.740 121.144 120.400 0.007 0.000 2.450 120 K HA 0.395 4.712 4.320 -0.004 0.000 0.206 120 K C 1.143 177.778 176.600 0.059 0.000 1.148 120 K CA -0.321 55.996 56.287 0.050 0.000 1.014 120 K CB 0.211 32.732 32.500 0.036 0.000 0.966 120 K HN 0.235 nan 8.250 nan 0.000 0.566 121 G N 1.352 110.156 108.800 0.007 0.000 2.441 121 G HA2 0.051 4.008 3.960 -0.004 0.000 0.243 121 G HA3 0.051 4.008 3.960 -0.004 0.000 0.243 121 G C -1.183 173.802 174.900 0.141 0.000 1.281 121 G CA -0.277 44.828 45.100 0.009 0.000 0.854 121 G HN 0.389 nan 8.290 nan 0.000 0.560 122 H N 0.404 119.473 119.070 -0.001 0.000 2.620 122 H HA 0.324 4.877 4.556 -0.004 0.000 0.313 122 H C -0.504 174.827 175.328 0.005 0.000 1.075 122 H CA -0.655 55.400 56.048 0.012 0.000 1.397 122 H CB 1.709 31.481 29.762 0.017 0.000 1.446 122 H HN 0.157 nan 8.280 nan 0.000 0.493 123 V N 5.136 125.121 119.914 0.119 0.000 2.376 123 V HA 0.135 4.253 4.120 -0.004 0.000 0.287 123 V C -0.048 176.059 176.094 0.022 0.000 1.015 123 V CA -0.700 61.643 62.300 0.072 0.000 0.834 123 V CB 1.406 33.283 31.823 0.090 0.000 1.001 123 V HN 0.651 nan 8.190 nan 0.000 0.428 124 K N 4.310 124.681 120.400 -0.048 0.000 2.185 124 K HA 0.547 4.864 4.320 -0.004 0.000 0.269 124 K C -0.569 175.874 176.600 -0.262 0.000 0.987 124 K CA -0.449 55.714 56.287 -0.207 0.000 0.865 124 K CB 1.058 33.353 32.500 -0.341 0.000 1.090 124 K HN 0.759 nan 8.250 nan 0.000 0.450 125 N N 2.630 121.112 118.700 -0.364 0.000 2.314 125 N HA 0.351 5.088 4.740 -0.004 0.000 0.294 125 N C -1.555 173.579 175.510 -0.626 0.000 1.029 125 N CA -0.617 52.246 53.050 -0.311 0.000 0.845 125 N CB 1.148 39.553 38.487 -0.136 0.000 1.321 125 N HN 0.250 nan 8.380 nan 0.000 0.481 126 F N 1.518 121.316 119.950 -0.254 0.000 2.399 126 F HA 0.440 4.965 4.527 -0.004 0.000 0.334 126 F C -0.177 175.458 175.800 -0.275 0.000 1.097 126 F CA -0.570 57.272 58.000 -0.263 0.000 1.076 126 F CB 0.654 39.600 39.000 -0.089 0.000 1.162 126 F HN 0.333 nan 8.300 nan 0.000 0.495 127 F N 1.860 121.933 119.950 0.204 0.000 2.375 127 F HA 0.294 4.819 4.527 -0.004 0.000 0.362 127 F C -0.142 175.799 175.800 0.235 0.000 1.129 127 F CA -0.751 57.319 58.000 0.116 0.000 1.154 127 F CB 0.168 39.133 39.000 -0.058 0.000 1.205 127 F HN 0.349 nan 8.300 nan 0.000 0.513 128 N N 5.068 124.036 118.700 0.447 0.000 2.626 128 N HA 0.319 5.057 4.740 -0.004 0.000 0.249 128 N C -2.569 173.154 175.510 0.355 0.000 1.021 128 N CA -1.341 51.903 53.050 0.324 0.000 0.886 128 N CB 1.332 39.943 38.487 0.208 0.000 1.149 128 N HN 0.284 nan 8.380 nan 0.000 0.517 129 P HA 0.422 nan 4.420 nan 0.000 0.278 129 P C -2.821 174.693 177.300 0.355 0.000 1.258 129 P CA -1.404 61.855 63.100 0.266 0.000 0.811 129 P CB 0.747 32.547 31.700 0.167 0.000 1.063 130 P HA 0.212 nan 4.420 nan 0.000 0.271 130 P C -0.223 177.130 177.300 0.089 0.000 1.244 130 P CA 0.147 63.380 63.100 0.222 0.000 0.793 130 P CB 0.339 32.136 31.700 0.163 0.000 0.984 131 I N 1.469 121.981 120.570 -0.097 0.000 2.359 131 I HA 0.306 4.473 4.170 -0.004 0.000 0.294 131 I C 0.102 176.089 176.117 -0.217 0.000 0.987 131 I CA -0.314 60.792 61.300 -0.323 0.000 1.225 131 I CB 0.688 38.287 38.000 -0.668 0.000 1.366 131 I HN 0.077 nan 8.210 nan 0.000 0.466 132 I N 5.774 126.229 120.570 -0.191 0.000 2.359 132 I HA 0.399 4.566 4.170 -0.004 0.000 0.284 132 I C -0.011 176.066 176.117 -0.067 0.000 1.018 132 I CA 0.158 61.405 61.300 -0.088 0.000 1.173 132 I CB 1.232 39.212 38.000 -0.032 0.000 1.326 132 I HN 0.544 nan 8.210 nan 0.000 0.462 133 S N 4.375 120.048 115.700 -0.044 0.000 2.655 133 S HA 0.403 4.870 4.470 -0.004 0.000 0.266 133 S C 0.200 174.810 174.600 0.018 0.000 1.149 133 S CA -0.615 57.609 58.200 0.040 0.000 0.818 133 S CB 1.825 65.114 63.200 0.147 0.000 1.130 133 S HN 0.729 nan 8.310 nan 0.000 0.476 134 R N -0.568 119.972 120.500 0.066 0.000 2.164 134 R HA 0.368 4.706 4.340 -0.004 0.000 0.198 134 R C -0.667 175.547 176.300 -0.143 0.000 1.028 134 R CA 0.474 56.536 56.100 -0.065 0.000 1.083 134 R CB 0.053 30.302 30.300 -0.085 0.000 1.026 134 R HN 0.465 nan 8.270 nan 0.000 0.514 135 F N 1.281 121.248 119.950 0.029 0.000 2.450 135 F HA 0.498 5.020 4.527 -0.007 0.000 0.332 135 F C 0.086 176.045 175.800 0.264 0.000 1.093 135 F CA -0.995 57.090 58.000 0.142 0.000 1.003 135 F CB 1.603 40.709 39.000 0.178 0.000 1.151 135 F HN -0.167 nan 8.300 nan 0.000 0.474 136 I N 2.763 123.583 120.570 0.417 0.000 2.545 136 I HA 0.461 4.628 4.170 -0.004 0.000 0.292 136 I C -0.539 175.711 176.117 0.222 0.000 1.040 136 I CA -0.781 60.699 61.300 0.301 0.000 1.068 136 I CB 2.227 40.291 38.000 0.107 0.000 1.251 136 I HN 0.583 nan 8.210 nan 0.000 0.424 137 R N 3.799 124.389 120.500 0.150 0.000 2.513 137 R HA 0.629 4.967 4.340 -0.004 0.000 0.301 137 R C -1.165 175.117 176.300 -0.029 0.000 0.968 137 R CA -0.714 55.352 56.100 -0.056 0.000 0.872 137 R CB 2.772 32.830 30.300 -0.404 0.000 1.177 137 R HN 0.335 nan 8.270 nan 0.000 0.444 138 V N 5.556 125.436 119.914 -0.057 0.000 2.383 138 V HA 0.295 4.412 4.120 -0.004 0.000 0.275 138 V C 0.123 176.213 176.094 -0.006 0.000 1.036 138 V CA -0.460 61.802 62.300 -0.063 0.000 0.889 138 V CB 1.324 33.030 31.823 -0.196 0.000 0.985 138 V HN 0.562 nan 8.190 nan 0.000 0.459 139 I N 7.159 127.760 120.570 0.052 0.000 2.347 139 I HA 0.362 4.529 4.170 -0.004 0.000 0.283 139 I C -2.497 173.761 176.117 0.235 0.000 1.058 139 I CA -2.697 58.645 61.300 0.069 0.000 1.202 139 I CB 1.057 38.976 38.000 -0.135 0.000 1.386 139 I HN 0.350 nan 8.210 nan 0.000 0.475 140 P HA 0.113 nan 4.420 nan 0.000 0.267 140 P C 0.488 178.058 177.300 0.449 0.000 1.205 140 P CA 0.061 63.381 63.100 0.366 0.000 0.765 140 P CB 1.228 33.077 31.700 0.247 0.000 0.828 141 K N 0.613 121.290 120.400 0.461 0.000 2.344 141 K HA 0.154 4.472 4.320 -0.004 0.000 0.200 141 K C 0.808 177.518 176.600 0.184 0.000 1.132 141 K CA 1.126 57.614 56.287 0.335 0.000 0.935 141 K CB -0.013 32.615 32.500 0.213 0.000 1.089 141 K HN 0.559 nan 8.250 nan 0.000 0.496 142 T N -1.293 113.362 114.554 0.169 0.000 2.906 142 T HA 0.672 5.020 4.350 -0.004 0.000 0.295 142 T C -1.139 173.632 174.700 0.118 0.000 1.061 142 T CA -0.934 61.048 62.100 -0.196 0.000 1.000 142 T CB 1.694 70.464 68.868 -0.165 0.000 1.103 142 T HN 0.263 nan 8.240 nan 0.000 0.486 143 W N 0.550 121.833 121.300 -0.028 0.000 3.074 143 W HA 0.720 5.378 4.660 -0.002 0.000 0.332 143 W C -1.524 174.860 176.519 -0.225 0.000 1.253 143 W CA -1.077 56.204 57.345 -0.106 0.000 1.180 143 W CB 0.891 30.286 29.460 -0.108 0.000 1.445 143 W HN 0.811 nan 8.180 nan 0.000 0.573 144 N N 1.432 119.999 118.700 -0.222 0.000 2.444 144 N HA 0.236 4.973 4.740 -0.004 0.000 0.262 144 N C 0.647 176.036 175.510 -0.202 0.000 0.974 144 N CA 0.535 53.338 53.050 -0.411 0.000 0.933 144 N CB 1.410 39.240 38.487 -1.095 0.000 1.137 144 N HN 0.802 nan 8.380 nan 0.000 0.498 145 Q N 1.553 121.326 119.800 -0.045 0.000 2.171 145 Q HA -0.315 4.022 4.340 -0.004 0.000 0.177 145 Q C -1.049 174.983 176.000 0.053 0.000 2.915 145 Q CA 1.942 57.742 55.803 -0.005 0.000 0.195 145 Q CB -1.515 27.178 28.738 -0.075 0.000 0.201 145 Q HN 0.543 nan 8.270 nan 0.000 0.378 146 S N -1.422 114.257 115.700 -0.035 0.000 2.570 146 S HA 0.634 5.102 4.470 -0.004 0.000 0.270 146 S C -1.071 173.292 174.600 -0.395 0.000 1.149 146 S CA -0.562 57.488 58.200 -0.249 0.000 0.837 146 S CB 1.309 64.323 63.200 -0.309 0.000 1.124 146 S HN 0.337 nan 8.310 nan 0.000 0.465 147 I N 2.868 123.001 120.570 -0.728 0.000 2.436 147 I HA 0.305 4.473 4.170 -0.004 0.000 0.289 147 I C 0.306 176.057 176.117 -0.611 0.000 1.083 147 I CA 0.437 61.331 61.300 -0.677 0.000 1.372 147 I CB 1.015 38.472 38.000 -0.906 0.000 1.408 147 I HN 0.458 nan 8.210 nan 0.000 0.516 148 T N 7.331 121.677 114.554 -0.347 0.000 2.982 148 T HA 0.712 5.060 4.350 -0.004 0.000 0.321 148 T C -0.972 173.713 174.700 -0.025 0.000 1.229 148 T CA -0.423 61.508 62.100 -0.282 0.000 1.044 148 T CB 1.040 69.751 68.868 -0.262 0.000 1.184 148 T HN 0.343 nan 8.240 nan 0.000 0.477 149 L N 2.982 124.260 121.223 0.093 0.000 2.465 149 L HA 0.725 5.063 4.340 -0.004 0.000 0.257 149 L C -0.566 176.396 176.870 0.154 0.000 0.988 149 L CA -0.996 53.938 54.840 0.158 0.000 0.827 149 L CB 2.656 44.852 42.059 0.229 0.000 1.397 149 L HN 0.489 nan 8.230 nan 0.000 0.410 150 R N 2.065 122.623 120.500 0.096 0.000 2.564 150 R HA 0.799 5.137 4.340 -0.004 0.000 0.284 150 R C -1.717 174.588 176.300 0.008 0.000 1.031 150 R CA -0.652 55.487 56.100 0.066 0.000 0.904 150 R CB 2.585 32.929 30.300 0.075 0.000 1.199 150 R HN 0.508 nan 8.270 nan 0.000 0.443 151 L N -0.979 120.228 121.223 -0.027 0.000 2.630 151 L HA 0.802 5.140 4.340 -0.004 0.000 0.258 151 L C -1.295 175.507 176.870 -0.113 0.000 1.072 151 L CA -0.873 53.921 54.840 -0.076 0.000 0.885 151 L CB 2.057 44.066 42.059 -0.084 0.000 1.502 151 L HN 0.450 nan 8.230 nan 0.000 0.406 152 E N 0.090 120.201 120.200 -0.149 0.000 2.343 152 E HA 0.757 5.104 4.350 -0.004 0.000 0.278 152 E C -2.041 174.356 176.600 -0.339 0.000 0.910 152 E CA -0.341 55.888 56.400 -0.285 0.000 0.757 152 E CB 2.007 31.488 29.700 -0.365 0.000 1.218 152 E HN 0.796 nan 8.360 nan 0.000 0.435 153 L N 3.466 124.413 121.223 -0.460 0.000 2.334 153 L HA 0.665 5.002 4.340 -0.004 0.000 0.273 153 L C -0.791 175.722 176.870 -0.596 0.000 1.013 153 L CA -0.936 53.726 54.840 -0.297 0.000 0.816 153 L CB 1.036 43.014 42.059 -0.135 0.000 1.278 153 L HN 0.519 nan 8.230 nan 0.000 0.431 154 F N 0.095 120.052 119.950 0.012 0.000 2.563 154 F HA 0.854 5.380 4.527 -0.002 0.000 0.316 154 F C 0.625 176.462 175.800 0.062 0.000 1.076 154 F CA -0.379 57.636 58.000 0.025 0.000 0.921 154 F CB 2.228 41.235 39.000 0.011 0.000 1.209 154 F HN 0.556 nan 8.300 nan 0.000 0.462 155 G N -0.287 108.644 108.800 0.219 0.000 2.498 155 G HA2 0.479 4.437 3.960 -0.004 0.000 0.181 155 G HA3 0.479 4.437 3.960 -0.004 0.000 0.181 155 G C -1.532 173.443 174.900 0.125 0.000 1.169 155 G CA -0.093 45.104 45.100 0.162 0.000 0.992 155 G HN 1.360 nan 8.290 nan 0.000 0.490 156 c N -1.692 116.961 118.600 0.088 0.000 3.249 156 c HA 0.742 5.310 4.570 -0.004 0.000 0.350 156 c C -1.131 172.960 174.090 0.002 0.000 1.431 156 c CA -1.037 55.345 56.329 0.088 0.000 1.209 156 c CB 1.066 43.683 42.510 0.177 0.000 1.546 156 c HN 0.807 nan 8.230 nan 0.000 0.450 157 D N 0.494 120.845 120.400 -0.083 0.000 2.377 157 D HA 0.437 5.075 4.640 -0.004 0.000 0.245 157 D C -0.041 175.987 176.300 -0.452 0.000 1.196 157 D CA 0.109 53.914 54.000 -0.325 0.000 0.962 157 D CB 0.746 41.225 40.800 -0.534 0.000 1.127 157 D HN 0.460 nan 8.370 nan 0.000 0.471 158 I N 1.365 121.686 120.570 -0.416 0.000 2.396 158 I HA 0.163 4.330 4.170 -0.004 0.000 0.292 158 I C 0.004 175.851 176.117 -0.450 0.000 0.999 158 I CA -0.178 60.962 61.300 -0.267 0.000 1.310 158 I CB 0.097 38.016 38.000 -0.134 0.000 1.404 158 I HN 0.266 nan 8.210 nan 0.000 0.496 159 Y N 0.000 120.305 120.300 0.008 0.000 2.660 159 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 159 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 159 Y CB 0.000 38.466 38.460 0.009 0.000 1.050 159 Y HN 0.000 nan 8.280 nan 0.000 0.758