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 2xzn_1_T DATA FIRST_RESID 6 DATA SEQUENCE SFFTVKDVAA ADFIREYASH LKKANKLSIP EFTQWTTTSV ARELAPQDSD DATA SEQUENCE WVYIRTAALA RKVYLKPHTG ISTLKHIFGS NKDRGNLRNK HQACHGKILR DATA SEQUENCE WALKSLEDLK IIRKDKNSAT KKFSRVITKE GMTELNRIAT QIAIKQRQAK 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.601 174.600 0.002 0.000 1.055 6 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 6 S CB 0.000 63.088 63.200 -0.186 0.000 0.593 7 F N 1.387 121.023 119.950 -0.524 0.000 2.690 7 F HA 0.740 5.268 4.527 0.000 0.000 0.311 7 F C -2.748 172.614 175.800 -0.729 0.000 1.111 7 F CA -1.632 56.133 58.000 -0.390 0.000 1.003 7 F CB 1.081 39.972 39.000 -0.181 0.000 1.283 7 F HN 0.531 nan 8.300 nan 0.000 0.442 8 F N 2.410 121.863 119.950 -0.828 0.000 2.578 8 F HA 0.693 5.220 4.527 0.000 0.000 0.311 8 F C 0.133 175.449 175.800 -0.806 0.000 1.094 8 F CA -0.845 56.690 58.000 -0.775 0.000 0.923 8 F CB 2.291 41.127 39.000 -0.272 0.000 1.230 8 F HN 0.470 nan 8.300 nan 0.000 0.450 9 T N 0.956 115.280 114.554 -0.383 0.000 2.897 9 T HA 0.246 4.596 4.350 0.000 0.000 0.278 9 T C 1.379 176.092 174.700 0.022 0.000 0.981 9 T CA -0.413 61.621 62.100 -0.109 0.000 0.973 9 T CB 1.698 70.561 68.868 -0.008 0.000 1.092 9 T HN 0.622 nan 8.240 nan 0.000 0.543 10 V N 0.197 120.168 119.914 0.094 0.000 2.568 10 V HA -0.153 3.968 4.120 0.000 0.000 0.253 10 V C 1.886 177.982 176.094 0.004 0.000 1.072 10 V CA 1.510 63.817 62.300 0.012 0.000 1.084 10 V CB -0.872 30.935 31.823 -0.027 0.000 0.676 10 V HN 0.664 nan 8.190 nan 0.000 0.469 11 K N 0.721 121.132 120.400 0.019 0.000 2.442 11 K HA -0.046 4.274 4.320 0.000 0.000 0.198 11 K C 1.362 177.961 176.600 -0.001 0.000 1.044 11 K CA 1.363 57.641 56.287 -0.015 0.000 0.948 11 K CB -0.275 32.206 32.500 -0.032 0.000 0.762 11 K HN 0.625 nan 8.250 nan 0.000 0.472 12 D N -0.184 120.225 120.400 0.014 0.000 2.368 12 D HA 0.057 4.697 4.640 0.000 0.000 0.218 12 D C -0.747 175.551 176.300 -0.003 0.000 1.112 12 D CA 0.261 54.276 54.000 0.026 0.000 0.834 12 D CB 0.804 41.664 40.800 0.099 0.000 0.953 12 D HN -0.164 nan 8.370 nan 0.000 0.505 13 V N 1.169 121.089 119.914 0.009 0.000 2.567 13 V HA 0.380 4.500 4.120 0.000 0.000 0.298 13 V C 0.010 176.135 176.094 0.053 0.000 1.047 13 V CA -1.466 60.851 62.300 0.028 0.000 0.880 13 V CB 1.700 33.565 31.823 0.069 0.000 1.009 13 V HN 0.100 nan 8.190 nan 0.000 0.429 14 A N 3.528 126.378 122.820 0.051 0.000 2.540 14 A HA 0.424 4.744 4.320 0.000 0.000 0.264 14 A C 1.620 179.277 177.584 0.121 0.000 1.080 14 A CA 0.675 52.751 52.037 0.065 0.000 0.776 14 A CB 0.142 19.174 19.000 0.054 0.000 1.011 14 A HN 1.610 nan 8.150 nan 0.000 0.514 15 A N 3.236 126.133 122.820 0.128 0.000 2.070 15 A HA 0.147 4.467 4.320 0.000 0.000 0.220 15 A C 2.307 180.052 177.584 0.267 0.000 1.159 15 A CA 1.856 54.036 52.037 0.237 0.000 0.656 15 A CB -0.586 18.507 19.000 0.154 0.000 0.800 15 A HN 1.707 nan 8.150 nan 0.000 0.453 16 A N -0.171 122.749 122.820 0.166 0.000 1.978 16 A HA -0.229 4.091 4.320 0.000 0.000 0.220 16 A C 1.953 179.620 177.584 0.138 0.000 1.170 16 A CA 1.904 54.023 52.037 0.137 0.000 0.636 16 A CB -0.399 18.656 19.000 0.091 0.000 0.810 16 A HN 0.595 nan 8.150 nan 0.000 0.448 17 D N -1.394 119.093 120.400 0.146 0.000 2.162 17 D HA -0.103 4.537 4.640 0.000 0.000 0.205 17 D C 1.773 178.171 176.300 0.162 0.000 0.964 17 D CA 1.192 55.267 54.000 0.124 0.000 0.847 17 D CB -0.179 40.681 40.800 0.100 0.000 0.988 17 D HN 0.398 nan 8.370 nan 0.000 0.480 18 F N 1.802 121.802 119.950 0.084 0.000 2.102 18 F HA -0.096 4.431 4.527 0.000 0.000 0.298 18 F C 2.141 178.039 175.800 0.163 0.000 1.105 18 F CA 1.256 59.325 58.000 0.115 0.000 1.239 18 F CB -0.507 38.565 39.000 0.120 0.000 0.991 18 F HN -0.118 nan 8.300 nan 0.000 0.474 19 I N 0.456 121.107 120.570 0.135 0.000 2.361 19 I HA -0.251 3.919 4.170 0.000 0.000 0.251 19 I C 2.571 178.661 176.117 -0.044 0.000 1.133 19 I CA 1.203 62.508 61.300 0.007 0.000 1.413 19 I CB -0.629 37.505 38.000 0.223 0.000 1.073 19 I HN 0.136 nan 8.210 nan 0.000 0.424 20 R N 0.645 121.146 120.500 0.002 0.000 2.285 20 R HA -0.123 4.217 4.340 0.000 0.000 0.213 20 R C 1.687 177.958 176.300 -0.048 0.000 1.068 20 R CA 0.936 57.034 56.100 -0.002 0.000 1.004 20 R CB 0.159 30.472 30.300 0.022 0.000 0.873 20 R HN 0.398 nan 8.270 nan 0.000 0.467 21 E N -0.975 119.162 120.200 -0.104 0.000 2.175 21 E HA -0.087 4.263 4.350 0.000 0.000 0.195 21 E C 1.385 177.963 176.600 -0.035 0.000 0.934 21 E CA 0.410 56.749 56.400 -0.101 0.000 0.870 21 E CB -0.288 29.363 29.700 -0.081 0.000 0.838 21 E HN 0.222 nan 8.360 nan 0.000 0.474 22 Y N 1.980 122.069 120.300 -0.352 0.000 2.373 22 Y HA 0.019 4.569 4.550 0.000 0.000 0.293 22 Y C 2.101 177.973 175.900 -0.048 0.000 1.129 22 Y CA 0.631 58.608 58.100 -0.205 0.000 1.226 22 Y CB -0.611 37.532 38.460 -0.528 0.000 1.000 22 Y HN -0.019 nan 8.280 nan 0.000 0.549 23 A N -0.297 122.570 122.820 0.077 0.000 1.917 23 A HA -0.257 4.063 4.320 0.000 0.000 0.219 23 A C 2.504 180.158 177.584 0.117 0.000 1.182 23 A CA 2.725 54.810 52.037 0.080 0.000 0.633 23 A CB -1.090 17.937 19.000 0.046 0.000 0.819 23 A HN 0.539 nan 8.150 nan 0.000 0.448 24 S N -1.462 114.254 115.700 0.027 0.000 2.377 24 S HA -0.137 4.333 4.470 0.000 0.000 0.223 24 S C 1.793 176.402 174.600 0.016 0.000 1.030 24 S CA 0.903 59.076 58.200 -0.045 0.000 0.970 24 S CB -0.872 62.232 63.200 -0.159 0.000 0.830 24 S HN 0.658 nan 8.310 nan 0.000 0.473 25 H N 1.531 120.678 119.070 0.129 0.000 2.492 25 H HA 0.070 4.626 4.556 0.000 0.000 0.296 25 H C 1.709 177.153 175.328 0.192 0.000 1.095 25 H CA 1.316 57.445 56.048 0.135 0.000 1.281 25 H CB -0.205 29.617 29.762 0.100 0.000 1.374 25 H HN 0.407 nan 8.280 nan 0.000 0.545 26 L N -0.272 121.160 121.223 0.348 0.000 2.477 26 L HA -0.018 4.323 4.340 0.000 0.000 0.220 26 L C 2.327 179.411 176.870 0.357 0.000 1.106 26 L CA 0.224 55.236 54.840 0.286 0.000 0.851 26 L CB 0.145 42.312 42.059 0.178 0.000 0.994 26 L HN 0.040 nan 8.230 nan 0.000 0.462 27 K N 1.076 121.656 120.400 0.300 0.000 1.995 27 K HA -0.123 4.197 4.320 0.000 0.000 0.207 27 K C 2.087 178.746 176.600 0.099 0.000 1.041 27 K CA 1.303 57.688 56.287 0.163 0.000 0.942 27 K CB -0.080 32.347 32.500 -0.122 0.000 0.731 27 K HN 0.285 nan 8.250 nan 0.000 0.439 28 K N 0.737 121.168 120.400 0.051 0.000 2.103 28 K HA -0.089 4.231 4.320 0.000 0.000 0.207 28 K C 1.977 178.617 176.600 0.066 0.000 1.048 28 K CA 1.660 57.968 56.287 0.036 0.000 0.930 28 K CB -0.235 32.277 32.500 0.020 0.000 0.716 28 K HN 0.035 nan 8.250 nan 0.000 0.444 29 A N 2.348 125.229 122.820 0.102 0.000 2.123 29 A HA -0.074 4.246 4.320 0.000 0.000 0.214 29 A C 0.556 178.197 177.584 0.095 0.000 1.152 29 A CA 0.572 52.666 52.037 0.095 0.000 0.728 29 A CB -0.886 18.181 19.000 0.113 0.000 0.814 29 A HN 0.734 nan 8.150 nan 0.000 0.464 30 N N -0.012 118.770 118.700 0.137 0.000 2.704 30 N HA -0.279 4.462 4.740 0.000 0.000 0.259 30 N C 0.349 175.903 175.510 0.073 0.000 0.957 30 N CA 1.470 54.607 53.050 0.146 0.000 0.804 30 N CB -1.857 36.707 38.487 0.128 0.000 0.917 30 N HN 0.653 nan 8.380 nan 0.000 0.545 31 K N -0.731 119.701 120.400 0.053 0.000 2.360 31 K HA -0.040 4.280 4.320 0.000 0.000 0.201 31 K C 1.327 177.924 176.600 -0.005 0.000 1.046 31 K CA 1.293 57.593 56.287 0.022 0.000 0.945 31 K CB -0.202 32.311 32.500 0.021 0.000 0.750 31 K HN 0.675 nan 8.250 nan 0.000 0.464 32 L N -1.812 119.395 121.223 -0.027 0.000 2.977 32 L HA 0.342 4.682 4.340 0.000 0.000 0.175 32 L C 0.208 177.108 176.870 0.049 0.000 1.360 32 L CA -0.898 53.932 54.840 -0.015 0.000 1.392 32 L CB 0.322 42.319 42.059 -0.103 0.000 2.342 32 L HN -0.102 nan 8.230 nan 0.000 0.524 33 S N -1.437 114.335 115.700 0.121 0.000 2.828 33 S HA 0.340 4.810 4.470 0.000 0.000 0.149 33 S C -0.523 174.048 174.600 -0.049 0.000 0.924 33 S CA -0.654 57.581 58.200 0.058 0.000 1.044 33 S CB -0.970 62.278 63.200 0.079 0.000 1.595 33 S HN 0.557 nan 8.310 nan 0.000 0.454 34 I N 2.236 122.702 120.570 -0.173 0.000 3.574 34 I HA -0.085 4.085 4.170 0.000 0.000 0.322 34 I C -1.671 174.141 176.117 -0.508 0.000 1.258 34 I CA -0.269 60.791 61.300 -0.401 0.000 1.420 34 I CB -0.674 37.156 38.000 -0.282 0.000 1.430 34 I HN 0.357 nan 8.210 nan 0.000 0.497 35 P HA -0.137 nan 4.420 nan 0.000 0.272 35 P C 0.808 177.659 177.300 -0.749 0.000 1.239 35 P CA 0.036 62.636 63.100 -0.833 0.000 0.807 35 P CB 0.598 31.499 31.700 -1.332 0.000 0.951 36 E N 0.693 120.535 120.200 -0.598 0.000 2.001 36 E HA -0.187 4.163 4.350 0.000 0.000 0.193 36 E C 1.656 178.116 176.600 -0.233 0.000 0.994 36 E CA 1.752 57.977 56.400 -0.292 0.000 0.815 36 E CB -1.277 28.415 29.700 -0.014 0.000 0.770 36 E HN 0.484 nan 8.360 nan 0.000 0.453 37 F N 0.713 120.737 119.950 0.122 0.000 2.287 37 F HA -0.120 4.407 4.527 0.000 0.000 0.301 37 F C 1.827 177.769 175.800 0.237 0.000 1.069 37 F CA 1.339 59.451 58.000 0.187 0.000 1.372 37 F CB -1.688 37.345 39.000 0.055 0.000 1.056 37 F HN -0.067 nan 8.300 nan 0.000 0.523 38 T N 1.752 116.075 114.554 -0.385 0.000 2.496 38 T HA -0.311 4.039 4.350 0.000 0.000 0.254 38 T C 1.916 176.807 174.700 0.318 0.000 1.161 38 T CA 1.999 64.116 62.100 0.028 0.000 1.231 38 T CB -0.914 67.720 68.868 -0.390 0.000 0.866 38 T HN 0.641 nan 8.240 nan 0.000 0.396 39 Q N 0.070 119.892 119.800 0.037 0.000 2.268 39 Q HA -0.179 4.161 4.340 0.000 0.000 0.210 39 Q C 1.616 177.705 176.000 0.148 0.000 0.988 39 Q CA 1.418 57.259 55.803 0.063 0.000 0.883 39 Q CB -0.979 27.661 28.738 -0.164 0.000 0.911 39 Q HN 0.710 nan 8.270 nan 0.000 0.430 40 W N 3.005 124.351 121.300 0.077 0.000 3.377 40 W HA -0.002 4.658 4.660 0.000 0.000 0.284 40 W C -0.373 176.211 176.519 0.108 0.000 1.324 40 W CA 0.295 57.686 57.345 0.077 0.000 1.568 40 W CB -0.133 29.364 29.460 0.062 0.000 1.028 40 W HN -0.001 nan 8.180 nan 0.000 0.753 41 T N 1.164 116.006 114.554 0.480 0.000 0.626 41 T HA -0.234 4.116 4.350 0.000 0.000 0.764 41 T C -0.184 174.654 174.700 0.231 0.000 0.991 41 T CA 1.240 63.525 62.100 0.308 0.000 4.028 41 T CB -0.802 68.235 68.868 0.282 0.000 2.274 41 T HN 0.239 nan 8.240 nan 0.000 0.391 42 T N 2.904 117.537 114.554 0.132 0.000 3.759 42 T HA 0.191 4.541 4.350 0.000 0.000 0.220 42 T C 0.359 175.104 174.700 0.074 0.000 0.703 42 T CA -0.677 61.495 62.100 0.121 0.000 1.428 42 T CB 0.456 69.430 68.868 0.176 0.000 0.942 42 T HN 0.778 nan 8.240 nan 0.000 0.580 43 T N 3.215 117.741 114.554 -0.046 0.000 2.898 43 T HA 0.103 4.453 4.350 0.000 0.000 0.331 43 T C 1.079 175.723 174.700 -0.093 0.000 1.085 43 T CA 0.162 62.170 62.100 -0.153 0.000 1.129 43 T CB 0.237 69.022 68.868 -0.138 0.000 1.054 43 T HN 0.689 nan 8.240 nan 0.000 0.540 44 S N 1.571 117.134 115.700 -0.229 0.000 2.510 44 S HA 0.436 4.906 4.470 0.000 0.000 0.279 44 S C 0.961 175.118 174.600 -0.739 0.000 1.284 44 S CA -0.561 57.341 58.200 -0.497 0.000 1.059 44 S CB 0.210 63.306 63.200 -0.175 0.000 0.901 44 S HN 0.805 nan 8.310 nan 0.000 0.491 45 V N 0.990 119.858 119.914 -1.743 0.000 0.683 45 V HA -0.141 3.979 4.120 0.000 0.000 0.092 45 V C 0.303 176.295 176.094 -0.170 0.000 0.903 45 V CA 0.875 62.790 62.300 -0.641 0.000 3.123 45 V CB -1.880 29.844 31.823 -0.165 0.000 0.262 45 V HN 2.154 nan 8.190 nan 0.000 0.212 46 A N 1.001 123.765 122.820 -0.094 0.000 2.626 46 A HA 0.789 5.109 4.320 0.000 0.000 0.293 46 A C -0.509 177.053 177.584 -0.037 0.000 1.111 46 A CA -0.167 51.856 52.037 -0.022 0.000 0.874 46 A CB 1.181 20.182 19.000 0.002 0.000 1.451 46 A HN 0.642 nan 8.150 nan 0.000 0.396 47 R N 0.479 120.955 120.500 -0.040 0.000 3.270 47 R HA 0.524 4.864 4.340 0.000 0.000 0.252 47 R C 0.116 176.398 176.300 -0.030 0.000 1.331 47 R CA -0.757 55.319 56.100 -0.040 0.000 1.028 47 R CB 0.709 30.974 30.300 -0.057 0.000 1.450 47 R HN 0.620 nan 8.270 nan 0.000 0.471 48 E N 0.508 120.689 120.200 -0.032 0.000 2.066 48 E HA 0.058 4.408 4.350 0.000 0.000 0.207 48 E C 0.261 176.847 176.600 -0.023 0.000 0.937 48 E CA 0.196 56.582 56.400 -0.023 0.000 0.906 48 E CB -0.071 29.617 29.700 -0.020 0.000 0.986 48 E HN 0.060 nan 8.360 nan 0.000 0.490 49 L N 0.740 121.946 121.223 -0.028 0.000 2.399 49 L HA 0.411 4.751 4.340 0.000 0.000 0.265 49 L C -0.461 176.378 176.870 -0.051 0.000 1.089 49 L CA -0.277 54.547 54.840 -0.027 0.000 0.802 49 L CB 1.104 43.152 42.059 -0.019 0.000 1.180 49 L HN 0.131 nan 8.230 nan 0.000 0.454 50 A N 4.561 127.353 122.820 -0.048 0.000 2.425 50 A HA 0.493 4.813 4.320 0.000 0.000 0.242 50 A C -2.240 175.267 177.584 -0.128 0.000 1.077 50 A CA -1.007 50.971 52.037 -0.098 0.000 0.781 50 A CB -1.078 17.893 19.000 -0.047 0.000 1.020 50 A HN 0.718 nan 8.150 nan 0.000 0.494 51 P HA -0.065 nan 4.420 nan 0.000 0.270 51 P C -0.141 177.140 177.300 -0.032 0.000 1.216 51 P CA 0.516 63.501 63.100 -0.193 0.000 0.788 51 P CB 0.539 31.977 31.700 -0.437 0.000 0.883 52 Q N -0.636 119.183 119.800 0.033 0.000 2.388 52 Q HA 0.032 4.372 4.340 0.000 0.000 0.204 52 Q C 0.626 176.697 176.000 0.117 0.000 0.946 52 Q CA 0.085 55.926 55.803 0.064 0.000 0.880 52 Q CB 0.028 28.789 28.738 0.039 0.000 0.997 52 Q HN 0.558 nan 8.270 nan 0.000 0.552 53 D N 0.911 121.392 120.400 0.135 0.000 2.450 53 D HA -0.033 4.607 4.640 0.000 0.000 0.247 53 D C 0.624 177.078 176.300 0.258 0.000 1.162 53 D CA 0.258 54.347 54.000 0.148 0.000 0.879 53 D CB 1.558 42.439 40.800 0.135 0.000 1.163 53 D HN 0.033 nan 8.370 nan 0.000 0.472 54 S N 2.868 118.666 115.700 0.163 0.000 2.383 54 S HA -0.140 4.330 4.470 0.000 0.000 0.227 54 S C 0.814 175.392 174.600 -0.036 0.000 1.026 54 S CA 0.802 59.086 58.200 0.139 0.000 0.981 54 S CB 0.102 63.311 63.200 0.015 0.000 0.818 54 S HN 0.531 nan 8.310 nan 0.000 0.472 55 D N 0.870 121.232 120.400 -0.063 0.000 2.344 55 D HA -0.001 4.639 4.640 0.000 0.000 0.242 55 D C 1.211 177.512 176.300 0.002 0.000 1.159 55 D CA 0.107 54.012 54.000 -0.159 0.000 0.859 55 D CB -0.548 40.087 40.800 -0.274 0.000 0.925 55 D HN 0.796 nan 8.370 nan 0.000 0.510 56 W N 1.068 122.424 121.300 0.093 0.000 2.331 56 W HA -0.266 4.394 4.660 0.000 0.000 0.291 56 W C 1.361 177.977 176.519 0.161 0.000 1.214 56 W CA 0.603 58.014 57.345 0.112 0.000 1.228 56 W CB -1.086 28.429 29.460 0.092 0.000 1.135 56 W HN -0.130 nan 8.180 nan 0.000 0.537 57 V N 1.016 120.537 119.914 -0.656 0.000 2.287 57 V HA -0.386 3.734 4.120 0.000 0.000 0.248 57 V C 2.259 178.385 176.094 0.053 0.000 1.053 57 V CA 2.309 64.380 62.300 -0.382 0.000 1.027 57 V CB -1.524 29.956 31.823 -0.572 0.000 0.646 57 V HN 0.215 nan 8.190 nan 0.000 0.447 58 Y N 0.055 120.294 120.300 -0.102 0.000 2.163 58 Y HA -0.074 4.476 4.550 0.000 0.000 0.288 58 Y C 2.340 178.240 175.900 -0.000 0.000 1.136 58 Y CA 1.206 59.286 58.100 -0.032 0.000 1.147 58 Y CB -0.744 37.682 38.460 -0.056 0.000 0.987 58 Y HN 0.162 nan 8.280 nan 0.000 0.509 59 I N -0.746 119.954 120.570 0.216 0.000 2.163 59 I HA -0.322 3.848 4.170 0.000 0.000 0.243 59 I C 2.584 178.807 176.117 0.177 0.000 1.085 59 I CA 1.174 62.577 61.300 0.171 0.000 1.347 59 I CB -0.423 37.691 38.000 0.191 0.000 1.044 59 I HN 0.088 nan 8.210 nan 0.000 0.408 60 R N 0.914 121.553 120.500 0.232 0.000 2.080 60 R HA -0.134 4.206 4.340 0.000 0.000 0.236 60 R C 2.421 178.821 176.300 0.167 0.000 1.137 60 R CA 2.284 58.527 56.100 0.238 0.000 0.943 60 R CB -1.237 29.259 30.300 0.327 0.000 0.846 60 R HN 0.395 nan 8.270 nan 0.000 0.431 61 T N 1.064 115.694 114.554 0.127 0.000 2.674 61 T HA -0.113 4.237 4.350 0.000 0.000 0.265 61 T C 1.952 176.628 174.700 -0.040 0.000 1.039 61 T CA 1.537 63.655 62.100 0.030 0.000 1.150 61 T CB -0.540 68.302 68.868 -0.043 0.000 0.864 61 T HN 0.367 nan 8.240 nan 0.000 0.427 62 A N 1.917 124.684 122.820 -0.087 0.000 1.929 62 A HA -0.154 4.166 4.320 0.000 0.000 0.221 62 A C 2.632 180.265 177.584 0.080 0.000 1.211 62 A CA 2.607 54.538 52.037 -0.177 0.000 0.657 62 A CB -1.306 17.654 19.000 -0.067 0.000 0.827 62 A HN 0.612 nan 8.150 nan 0.000 0.462 63 A N -1.578 121.340 122.820 0.164 0.000 1.975 63 A HA 0.193 4.513 4.320 0.000 0.000 0.215 63 A C 2.004 179.704 177.584 0.194 0.000 1.170 63 A CA 1.338 53.523 52.037 0.246 0.000 0.656 63 A CB -0.467 18.663 19.000 0.216 0.000 0.821 63 A HN 0.740 nan 8.150 nan 0.000 0.449 64 L N -0.082 121.224 121.223 0.139 0.000 2.187 64 L HA -0.128 4.212 4.340 0.000 0.000 0.213 64 L C 2.465 179.400 176.870 0.109 0.000 1.100 64 L CA 1.944 56.851 54.840 0.112 0.000 0.765 64 L CB -0.616 41.492 42.059 0.083 0.000 0.904 64 L HN 0.354 nan 8.230 nan 0.000 0.437 65 A N -0.907 121.987 122.820 0.124 0.000 1.898 65 A HA -0.129 4.191 4.320 0.000 0.000 0.214 65 A C 2.488 180.205 177.584 0.220 0.000 1.183 65 A CA 1.095 53.230 52.037 0.165 0.000 0.622 65 A CB -0.552 18.572 19.000 0.206 0.000 0.824 65 A HN 0.392 nan 8.150 nan 0.000 0.444 66 R N 0.420 121.070 120.500 0.250 0.000 2.081 66 R HA -0.127 4.213 4.340 0.000 0.000 0.235 66 R C 1.902 178.279 176.300 0.129 0.000 1.131 66 R CA 1.864 58.055 56.100 0.152 0.000 0.960 66 R CB -0.317 30.067 30.300 0.139 0.000 0.856 66 R HN 0.569 nan 8.270 nan 0.000 0.436 67 K N -0.258 120.218 120.400 0.127 0.000 2.002 67 K HA -0.079 4.241 4.320 0.000 0.000 0.209 67 K C 2.032 178.677 176.600 0.074 0.000 1.048 67 K CA 1.625 57.967 56.287 0.092 0.000 0.930 67 K CB -0.127 32.435 32.500 0.103 0.000 0.714 67 K HN 0.018 nan 8.250 nan 0.000 0.438 68 V N 0.662 120.632 119.914 0.092 0.000 2.626 68 V HA -0.225 3.895 4.120 0.000 0.000 0.252 68 V C 1.996 178.147 176.094 0.095 0.000 1.067 68 V CA 1.358 63.700 62.300 0.071 0.000 1.081 68 V CB -0.658 31.203 31.823 0.064 0.000 0.686 68 V HN 0.297 nan 8.190 nan 0.000 0.468 69 Y N 0.109 120.408 120.300 -0.002 0.000 2.509 69 Y HA 0.008 4.558 4.550 0.000 0.000 0.293 69 Y C 1.738 177.625 175.900 -0.023 0.000 1.133 69 Y CA 1.032 59.123 58.100 -0.015 0.000 1.283 69 Y CB -0.015 38.431 38.460 -0.022 0.000 1.001 69 Y HN 0.211 nan 8.280 nan 0.000 0.555 70 L N -0.742 120.381 121.223 -0.167 0.000 2.433 70 L HA 0.177 4.517 4.340 0.000 0.000 0.200 70 L C 0.669 177.470 176.870 -0.116 0.000 1.059 70 L CA 0.388 55.086 54.840 -0.236 0.000 0.835 70 L CB 0.108 42.070 42.059 -0.161 0.000 1.076 70 L HN -0.298 nan 8.230 nan 0.000 0.481 71 K N 1.995 122.369 120.400 -0.043 0.000 2.459 71 K HA 0.280 4.600 4.320 0.000 0.000 0.218 71 K C -2.434 174.166 176.600 0.001 0.000 1.067 71 K CA -1.753 54.530 56.287 -0.006 0.000 1.045 71 K CB 0.810 33.323 32.500 0.022 0.000 1.623 71 K HN -0.047 nan 8.250 nan 0.000 0.509 72 P HA -0.021 nan 4.420 nan 0.000 0.271 72 P C -0.280 176.972 177.300 -0.079 0.000 1.216 72 P CA 0.475 63.493 63.100 -0.137 0.000 0.771 72 P CB 0.598 32.177 31.700 -0.201 0.000 0.864 73 H N -2.139 116.952 119.070 0.035 0.000 3.628 73 H HA -0.095 4.461 4.556 0.000 0.000 0.173 73 H C 0.021 175.375 175.328 0.043 0.000 0.941 73 H CA 0.843 56.915 56.048 0.039 0.000 1.224 73 H CB -2.429 27.353 29.762 0.034 0.000 0.992 73 H HN 0.393 nan 8.280 nan 0.000 0.383 74 T N 1.097 115.722 114.554 0.118 0.000 2.903 74 T HA 0.414 4.764 4.350 0.000 0.000 0.314 74 T C 1.314 176.070 174.700 0.094 0.000 1.078 74 T CA 0.660 62.820 62.100 0.099 0.000 1.114 74 T CB 1.567 70.483 68.868 0.079 0.000 0.987 74 T HN 0.492 nan 8.240 nan 0.000 0.548 75 G N 0.192 109.046 108.800 0.089 0.000 2.597 75 G HA2 0.550 4.510 3.960 0.000 0.000 0.317 75 G HA3 0.550 4.510 3.960 0.000 0.000 0.317 75 G C 0.938 175.876 174.900 0.063 0.000 1.230 75 G CA -1.010 44.137 45.100 0.078 0.000 0.996 75 G HN 0.677 nan 8.290 nan 0.000 0.490 76 I N 0.614 121.213 120.570 0.049 0.000 2.069 76 I HA -0.253 3.917 4.170 0.000 0.000 0.237 76 I C 3.058 179.178 176.117 0.005 0.000 1.053 76 I CA 2.256 63.572 61.300 0.027 0.000 1.311 76 I CB -0.469 37.543 38.000 0.020 0.000 1.030 76 I HN 0.520 nan 8.210 nan 0.000 0.398 77 S N -0.675 115.029 115.700 0.008 0.000 2.465 77 S HA -0.151 4.319 4.470 0.000 0.000 0.241 77 S C 1.841 176.466 174.600 0.040 0.000 1.000 77 S CA 1.693 59.883 58.200 -0.016 0.000 0.964 77 S CB -0.882 62.325 63.200 0.012 0.000 0.763 77 S HN 0.465 nan 8.310 nan 0.000 0.512 78 T N 2.417 117.030 114.554 0.098 0.000 2.901 78 T HA 0.275 4.625 4.350 0.000 0.000 0.252 78 T C 1.652 176.449 174.700 0.162 0.000 1.035 78 T CA 0.926 63.130 62.100 0.172 0.000 1.142 78 T CB -0.384 68.564 68.868 0.134 0.000 0.869 78 T HN 0.287 nan 8.240 nan 0.000 0.442 79 L N 1.116 122.399 121.223 0.100 0.000 2.083 79 L HA -0.042 4.298 4.340 0.000 0.000 0.209 79 L C 2.585 179.485 176.870 0.049 0.000 1.083 79 L CA 1.305 56.205 54.840 0.099 0.000 0.752 79 L CB -0.485 41.615 42.059 0.069 0.000 0.899 79 L HN 0.139 nan 8.230 nan 0.000 0.433 80 K N -0.943 119.419 120.400 -0.063 0.000 2.113 80 K HA -0.230 4.090 4.320 0.000 0.000 0.208 80 K C 2.215 178.662 176.600 -0.255 0.000 1.047 80 K CA 1.446 57.559 56.287 -0.289 0.000 0.928 80 K CB -0.044 32.296 32.500 -0.266 0.000 0.716 80 K HN 0.412 nan 8.250 nan 0.000 0.446 81 H N 0.108 119.251 119.070 0.121 0.000 2.306 81 H HA 0.034 4.590 4.556 0.000 0.000 0.307 81 H C 2.167 177.802 175.328 0.513 0.000 1.061 81 H CA 1.197 57.467 56.048 0.370 0.000 1.359 81 H CB -0.227 29.702 29.762 0.278 0.000 1.407 81 H HN 0.131 nan 8.280 nan 0.000 0.517 82 I N 2.288 123.133 120.570 0.458 0.000 2.597 82 I HA -0.302 3.868 4.170 0.000 0.000 0.262 82 I C 2.220 178.567 176.117 0.383 0.000 1.194 82 I CA 0.913 62.413 61.300 0.333 0.000 1.437 82 I CB -0.407 37.721 38.000 0.214 0.000 1.096 82 I HN 0.153 nan 8.210 nan 0.000 0.451 83 F N 1.626 121.651 119.950 0.124 0.000 2.259 83 F HA 0.251 4.778 4.527 0.000 0.000 0.298 83 F C 1.207 177.064 175.800 0.095 0.000 1.088 83 F CA 0.000 58.057 58.000 0.095 0.000 1.358 83 F CB -1.531 37.513 39.000 0.073 0.000 1.040 83 F HN 0.016 nan 8.300 nan 0.000 0.505 84 G N 0.757 109.350 108.800 -0.345 0.000 3.110 84 G HA2 0.157 4.117 3.960 0.000 0.000 0.506 84 G HA3 0.157 4.117 3.960 0.000 0.000 0.506 84 G C -0.636 173.776 174.900 -0.813 0.000 1.077 84 G CA -0.056 44.808 45.100 -0.393 0.000 0.960 84 G HN 0.727 nan 8.290 nan 0.000 0.434 85 S N 1.238 116.578 115.700 -0.599 0.000 2.548 85 S HA 0.733 5.203 4.470 0.000 0.000 0.276 85 S C -0.548 173.922 174.600 -0.216 0.000 1.129 85 S CA -0.799 57.122 58.200 -0.466 0.000 0.931 85 S CB 1.631 64.552 63.200 -0.466 0.000 1.068 85 S HN 0.849 nan 8.310 nan 0.000 0.480 86 N N 2.504 121.127 118.700 -0.128 0.000 2.370 86 N HA 0.449 5.189 4.740 0.000 0.000 0.303 86 N C -1.351 174.126 175.510 -0.055 0.000 1.103 86 N CA -0.538 52.477 53.050 -0.057 0.000 0.848 86 N CB 1.758 40.231 38.487 -0.024 0.000 1.235 86 N HN 0.707 nan 8.380 nan 0.000 0.496 87 K N 1.526 121.907 120.400 -0.032 0.000 2.358 87 K HA 0.213 4.533 4.320 0.000 0.000 0.260 87 K C -1.172 175.421 176.600 -0.012 0.000 0.956 87 K CA -0.615 55.657 56.287 -0.024 0.000 0.834 87 K CB 0.807 33.294 32.500 -0.021 0.000 1.102 87 K HN 0.302 nan 8.250 nan 0.000 0.431 88 D N 4.478 124.870 120.400 -0.013 0.000 2.455 88 D HA 0.070 4.711 4.640 0.000 0.000 0.234 88 D C 0.285 176.582 176.300 -0.006 0.000 1.224 88 D CA 0.044 54.039 54.000 -0.008 0.000 0.999 88 D CB 0.572 41.365 40.800 -0.010 0.000 1.072 88 D HN 0.571 nan 8.370 nan 0.000 0.514 89 R N 1.460 121.959 120.500 -0.002 0.000 2.316 89 R HA 0.139 4.479 4.340 0.000 0.000 0.202 89 R C 1.586 177.886 176.300 -0.000 0.000 1.029 89 R CA 0.351 56.451 56.100 0.000 0.000 1.018 89 R CB 0.203 30.505 30.300 0.004 0.000 0.888 89 R HN 0.545 nan 8.270 nan 0.000 0.471 90 G N 0.992 109.792 108.800 -0.001 0.000 3.138 90 G HA2 -0.350 3.611 3.960 0.000 0.000 0.247 90 G HA3 -0.350 3.611 3.960 0.000 0.000 0.247 90 G C 0.358 175.258 174.900 0.000 0.000 1.642 90 G CA 0.117 45.217 45.100 -0.001 0.000 1.087 90 G HN 0.289 nan 8.290 nan 0.000 0.558 91 N N 0.927 119.628 118.700 0.001 0.000 2.135 91 N HA 0.177 4.918 4.740 0.000 0.000 0.186 91 N C 1.264 176.775 175.510 0.003 0.000 1.027 91 N CA 0.793 53.844 53.050 0.002 0.000 0.849 91 N CB -0.239 38.249 38.487 0.002 0.000 1.002 91 N HN 0.515 nan 8.380 nan 0.000 0.425 92 L N 2.344 123.569 121.223 0.004 0.000 2.455 92 L HA 0.113 4.453 4.340 0.000 0.000 0.272 92 L C 0.569 177.443 176.870 0.006 0.000 1.174 92 L CA -0.254 54.589 54.840 0.005 0.000 0.869 92 L CB 0.417 42.480 42.059 0.007 0.000 1.130 92 L HN 0.171 nan 8.230 nan 0.000 0.474 93 R N 2.067 122.571 120.500 0.007 0.000 2.950 93 R HA -0.079 4.261 4.340 0.000 0.000 0.277 93 R C -0.143 176.163 176.300 0.011 0.000 0.984 93 R CA 0.018 56.123 56.100 0.008 0.000 1.163 93 R CB -0.120 30.186 30.300 0.010 0.000 1.094 93 R HN 0.508 nan 8.270 nan 0.000 0.482 94 N N 1.178 119.885 118.700 0.012 0.000 2.488 94 N HA 0.154 4.894 4.740 0.000 0.000 0.274 94 N C -0.647 174.880 175.510 0.028 0.000 1.111 94 N CA -0.037 53.022 53.050 0.014 0.000 0.974 94 N CB 0.828 39.322 38.487 0.010 0.000 1.089 94 N HN 0.203 nan 8.380 nan 0.000 0.465 95 K N 0.620 121.039 120.400 0.032 0.000 2.281 95 K HA 0.233 4.553 4.320 0.000 0.000 0.242 95 K C -0.436 176.209 176.600 0.075 0.000 0.971 95 K CA -0.785 55.538 56.287 0.059 0.000 0.834 95 K CB 1.340 33.871 32.500 0.053 0.000 1.181 95 K HN 0.628 nan 8.250 nan 0.000 0.435 96 H N 0.832 119.925 119.070 0.039 0.000 2.732 96 H HA 0.158 4.714 4.556 0.000 0.000 0.351 96 H C -0.722 174.669 175.328 0.105 0.000 1.090 96 H CA 0.446 56.529 56.048 0.059 0.000 1.431 96 H CB 0.939 30.735 29.762 0.057 0.000 1.447 96 H HN 0.267 nan 8.280 nan 0.000 0.582 97 Q N 2.544 121.956 119.800 -0.647 0.000 2.377 97 Q HA 0.641 4.981 4.340 0.000 0.000 0.271 97 Q C -1.346 174.537 176.000 -0.194 0.000 1.077 97 Q CA -0.673 54.956 55.803 -0.290 0.000 0.820 97 Q CB 1.964 30.637 28.738 -0.108 0.000 1.347 97 Q HN 0.891 nan 8.270 nan 0.000 0.444 98 A N 1.662 124.452 122.820 -0.050 0.000 2.302 98 A HA 0.485 4.805 4.320 0.000 0.000 0.285 98 A C 0.283 177.776 177.584 -0.151 0.000 1.105 98 A CA -0.520 51.439 52.037 -0.129 0.000 0.816 98 A CB 0.418 19.256 19.000 -0.269 0.000 1.067 98 A HN 1.003 nan 8.150 nan 0.000 0.489 99 C N 0.328 119.333 119.300 -0.491 0.000 1.529 99 C HA 0.379 4.839 4.460 0.000 0.000 0.244 99 C C 0.682 175.518 174.990 -0.257 0.000 3.048 99 C CA -0.242 58.347 59.018 -0.715 0.000 1.786 99 C CB -0.310 26.511 27.740 -1.532 0.000 2.068 99 C HN 0.795 nan 8.230 nan 0.000 0.330 100 H N -0.846 118.043 119.070 -0.302 0.000 2.505 100 H HA 0.311 4.867 4.556 0.000 0.000 0.338 100 H C 0.785 176.029 175.328 -0.140 0.000 1.057 100 H CA 0.151 56.099 56.048 -0.167 0.000 1.202 100 H CB 1.422 31.126 29.762 -0.096 0.000 1.466 100 H HN 0.816 nan 8.280 nan 0.000 0.499 101 G N 2.720 111.503 108.800 -0.029 0.000 2.712 101 G HA2 -0.170 3.790 3.960 0.000 0.000 0.212 101 G HA3 -0.170 3.790 3.960 0.000 0.000 0.212 101 G C 1.568 176.436 174.900 -0.052 0.000 1.142 101 G CA 0.249 45.320 45.100 -0.048 0.000 0.789 101 G HN 0.361 nan 8.290 nan 0.000 0.535 102 K N 0.790 121.111 120.400 -0.130 0.000 1.975 102 K HA 0.173 4.493 4.320 0.000 0.000 0.210 102 K C 2.249 178.834 176.600 -0.026 0.000 1.041 102 K CA 0.740 56.888 56.287 -0.233 0.000 0.942 102 K CB -0.588 31.558 32.500 -0.591 0.000 0.729 102 K HN 0.167 nan 8.250 nan 0.000 0.439 103 I N 0.715 121.343 120.570 0.096 0.000 2.194 103 I HA -0.282 3.888 4.170 0.000 0.000 0.246 103 I C 2.102 178.436 176.117 0.361 0.000 1.093 103 I CA 0.873 62.393 61.300 0.368 0.000 1.355 103 I CB -0.197 38.051 38.000 0.414 0.000 1.046 103 I HN 0.243 nan 8.210 nan 0.000 0.413 104 L N 1.587 122.937 121.223 0.211 0.000 1.976 104 L HA -0.236 4.104 4.340 0.000 0.000 0.209 104 L C 2.838 179.804 176.870 0.160 0.000 1.071 104 L CA 1.989 56.926 54.840 0.162 0.000 0.746 104 L CB -0.780 41.315 42.059 0.060 0.000 0.890 104 L HN 0.246 nan 8.230 nan 0.000 0.432 105 R N -1.546 119.030 120.500 0.126 0.000 2.159 105 R HA -0.250 4.090 4.340 0.000 0.000 0.237 105 R C 2.222 178.613 176.300 0.152 0.000 1.131 105 R CA 1.697 57.861 56.100 0.106 0.000 0.982 105 R CB -1.512 28.831 30.300 0.072 0.000 0.868 105 R HN 0.586 nan 8.270 nan 0.000 0.453 106 W N 2.187 123.526 121.300 0.065 0.000 2.353 106 W HA -0.060 4.600 4.660 0.000 0.000 0.319 106 W C 2.419 178.972 176.519 0.056 0.000 1.207 106 W CA 2.102 59.501 57.345 0.089 0.000 1.291 106 W CB -0.494 29.075 29.460 0.183 0.000 1.159 106 W HN 0.163 nan 8.180 nan 0.000 0.478 107 A N 0.636 123.526 122.820 0.117 0.000 1.997 107 A HA -0.245 4.075 4.320 0.000 0.000 0.221 107 A C 2.119 179.532 177.584 -0.285 0.000 1.172 107 A CA 2.125 54.034 52.037 -0.214 0.000 0.645 107 A CB -1.099 17.984 19.000 0.138 0.000 0.813 107 A HN 0.502 nan 8.150 nan 0.000 0.454 108 L N -1.077 120.062 121.223 -0.141 0.000 2.131 108 L HA -0.123 4.217 4.340 0.000 0.000 0.206 108 L C 2.665 179.434 176.870 -0.168 0.000 1.087 108 L CA 1.533 56.305 54.840 -0.113 0.000 0.767 108 L CB -0.417 41.623 42.059 -0.032 0.000 0.917 108 L HN 0.446 nan 8.230 nan 0.000 0.441 109 K N 0.532 120.807 120.400 -0.208 0.000 2.026 109 K HA -0.163 4.157 4.320 0.000 0.000 0.208 109 K C 2.168 178.585 176.600 -0.304 0.000 1.048 109 K CA 1.946 58.110 56.287 -0.205 0.000 0.929 109 K CB 0.014 32.415 32.500 -0.164 0.000 0.713 109 K HN 0.320 nan 8.250 nan 0.000 0.439 110 S N 1.493 116.856 115.700 -0.562 0.000 2.382 110 S HA -0.120 4.350 4.470 0.000 0.000 0.228 110 S C 2.120 176.509 174.600 -0.352 0.000 1.027 110 S CA 0.929 58.781 58.200 -0.580 0.000 0.991 110 S CB -0.404 62.127 63.200 -1.115 0.000 0.823 110 S HN 0.271 nan 8.310 nan 0.000 0.469 111 L N 1.067 122.107 121.223 -0.306 0.000 2.291 111 L HA 0.011 4.351 4.340 0.000 0.000 0.214 111 L C 2.831 179.630 176.870 -0.118 0.000 1.120 111 L CA 1.118 55.852 54.840 -0.176 0.000 0.799 111 L CB -0.280 41.698 42.059 -0.135 0.000 0.925 111 L HN 0.421 nan 8.230 nan 0.000 0.446 112 E N 0.118 120.239 120.200 -0.130 0.000 2.076 112 E HA -0.207 4.143 4.350 0.000 0.000 0.190 112 E C 1.436 177.984 176.600 -0.085 0.000 0.979 112 E CA 1.090 57.433 56.400 -0.094 0.000 0.807 112 E CB 0.225 29.869 29.700 -0.092 0.000 0.761 112 E HN 0.378 nan 8.360 nan 0.000 0.454 113 D N 0.263 120.600 120.400 -0.104 0.000 2.178 113 D HA -0.118 4.523 4.640 0.000 0.000 0.201 113 D C 1.461 177.721 176.300 -0.065 0.000 0.980 113 D CA 0.548 54.500 54.000 -0.081 0.000 0.842 113 D CB 0.102 40.847 40.800 -0.092 0.000 0.948 113 D HN 0.171 nan 8.370 nan 0.000 0.472 114 L N 0.229 121.407 121.223 -0.075 0.000 2.610 114 L HA 0.043 4.383 4.340 0.000 0.000 0.232 114 L C 0.448 177.302 176.870 -0.028 0.000 1.149 114 L CA 0.853 55.665 54.840 -0.046 0.000 0.872 114 L CB -0.450 41.581 42.059 -0.046 0.000 0.992 114 L HN 0.190 nan 8.230 nan 0.000 0.447 115 K N -0.777 119.601 120.400 -0.037 0.000 3.192 115 K HA -0.215 4.106 4.320 0.000 0.000 0.278 115 K C 0.857 177.445 176.600 -0.021 0.000 1.164 115 K CA 0.585 56.854 56.287 -0.030 0.000 0.816 115 K CB -1.554 30.931 32.500 -0.025 0.000 1.256 115 K HN 0.361 nan 8.250 nan 0.000 0.497 116 I N -1.263 119.297 120.570 -0.017 0.000 3.718 116 I HA 0.156 4.326 4.170 0.000 0.000 0.297 116 I C 1.176 177.289 176.117 -0.006 0.000 1.220 116 I CA -0.174 61.127 61.300 0.002 0.000 1.381 116 I CB 0.270 38.294 38.000 0.040 0.000 1.238 116 I HN 0.029 nan 8.210 nan 0.000 0.448 117 I N 1.789 122.344 120.570 -0.025 0.000 2.566 117 I HA 0.354 4.524 4.170 0.000 0.000 0.303 117 I C 0.064 176.152 176.117 -0.049 0.000 0.983 117 I CA -0.453 60.827 61.300 -0.033 0.000 1.235 117 I CB 1.717 39.690 38.000 -0.046 0.000 1.386 117 I HN 0.150 nan 8.210 nan 0.000 0.494 118 R N 4.308 124.775 120.500 -0.055 0.000 2.698 118 R HA 0.405 4.745 4.340 0.000 0.000 0.275 118 R C -1.514 174.734 176.300 -0.088 0.000 1.001 118 R CA -0.853 55.203 56.100 -0.073 0.000 0.896 118 R CB 1.824 32.086 30.300 -0.064 0.000 1.218 118 R HN 0.524 nan 8.270 nan 0.000 0.462 119 K N 2.559 122.876 120.400 -0.138 0.000 2.299 119 K HA 0.097 4.417 4.320 0.000 0.000 0.268 119 K C -0.914 175.563 176.600 -0.204 0.000 1.075 119 K CA -0.626 55.550 56.287 -0.185 0.000 0.936 119 K CB 0.997 33.284 32.500 -0.355 0.000 1.228 119 K HN 0.446 nan 8.250 nan 0.000 0.454 120 D N 2.808 123.177 120.400 -0.052 0.000 2.450 120 D HA -0.034 4.606 4.640 0.000 0.000 0.247 120 D C -0.211 176.098 176.300 0.015 0.000 1.162 120 D CA 0.554 54.566 54.000 0.020 0.000 0.879 120 D CB 0.745 41.660 40.800 0.191 0.000 1.163 120 D HN 0.332 nan 8.370 nan 0.000 0.472 121 K N 3.423 123.818 120.400 -0.009 0.000 2.832 121 K HA 0.210 4.530 4.320 0.000 0.000 0.211 121 K C 0.297 176.954 176.600 0.094 0.000 1.112 121 K CA -0.455 55.877 56.287 0.074 0.000 1.108 121 K CB 0.616 33.117 32.500 0.001 0.000 0.899 121 K HN 0.272 nan 8.250 nan 0.000 0.464 122 N N 0.403 119.154 118.700 0.085 0.000 3.170 122 N HA -0.060 4.680 4.740 0.000 0.000 0.235 122 N C 0.178 175.716 175.510 0.046 0.000 1.037 122 N CA 0.286 53.372 53.050 0.060 0.000 1.160 122 N CB -0.111 38.405 38.487 0.048 0.000 1.606 122 N HN 0.096 nan 8.380 nan 0.000 0.580 123 S N 1.804 117.519 115.700 0.024 0.000 2.752 123 S HA 0.138 4.608 4.470 0.000 0.000 0.329 123 S C 1.088 175.684 174.600 -0.006 0.000 1.204 123 S CA -0.047 58.134 58.200 -0.031 0.000 1.252 123 S CB 0.260 63.368 63.200 -0.155 0.000 1.053 123 S HN 0.411 nan 8.310 nan 0.000 0.533 124 A N 3.934 126.754 122.820 0.001 0.000 2.272 124 A HA 0.002 4.322 4.320 0.000 0.000 0.213 124 A C 1.906 179.488 177.584 -0.002 0.000 1.183 124 A CA 1.467 53.509 52.037 0.009 0.000 0.719 124 A CB -0.982 18.021 19.000 0.005 0.000 0.771 124 A HN 0.869 nan 8.150 nan 0.000 0.484 125 T N -0.094 114.449 114.554 -0.018 0.000 2.837 125 T HA 0.039 4.389 4.350 0.000 0.000 0.242 125 T C 0.844 175.543 174.700 -0.001 0.000 1.044 125 T CA 0.873 62.961 62.100 -0.019 0.000 1.202 125 T CB -0.098 68.746 68.868 -0.040 0.000 0.905 125 T HN 0.473 nan 8.240 nan 0.000 0.413 126 K N 2.397 122.796 120.400 -0.002 0.000 2.457 126 K HA 0.282 4.602 4.320 0.000 0.000 0.226 126 K C -0.781 175.885 176.600 0.109 0.000 1.114 126 K CA -0.169 56.148 56.287 0.049 0.000 1.089 126 K CB 0.502 33.038 32.500 0.060 0.000 1.739 126 K HN 0.238 nan 8.250 nan 0.000 0.473 127 K N 1.539 122.008 120.400 0.115 0.000 2.378 127 K HA 0.071 4.391 4.320 0.000 0.000 0.288 127 K C -0.397 176.465 176.600 0.438 0.000 1.057 127 K CA -0.098 56.330 56.287 0.234 0.000 0.971 127 K CB 0.062 32.649 32.500 0.145 0.000 0.975 127 K HN 0.340 nan 8.250 nan 0.000 0.475 128 F N -0.658 119.324 119.950 0.053 0.000 2.359 128 F HA -0.252 4.275 4.527 0.000 0.000 0.297 128 F C 0.628 176.462 175.800 0.058 0.000 0.635 128 F CA 0.427 58.455 58.000 0.047 0.000 1.791 128 F CB -2.410 36.607 39.000 0.029 0.000 2.250 128 F HN 0.528 nan 8.300 nan 0.000 0.294 129 S N 1.629 117.473 115.700 0.240 0.000 2.593 129 S HA 0.677 5.147 4.470 0.000 0.000 0.269 129 S C 0.530 175.186 174.600 0.093 0.000 1.334 129 S CA -0.854 57.455 58.200 0.183 0.000 1.015 129 S CB 1.450 64.805 63.200 0.258 0.000 0.912 129 S HN 0.257 nan 8.310 nan 0.000 0.541 130 R N 0.990 121.515 120.500 0.040 0.000 2.357 130 R HA 0.646 4.986 4.340 0.000 0.000 0.296 130 R C -0.775 175.475 176.300 -0.083 0.000 1.052 130 R CA -0.569 55.520 56.100 -0.019 0.000 0.988 130 R CB 0.425 30.722 30.300 -0.005 0.000 1.025 130 R HN 0.542 nan 8.270 nan 0.000 0.469 131 V N 3.245 123.099 119.914 -0.100 0.000 3.049 131 V HA 0.402 4.522 4.120 0.000 0.000 0.309 131 V C 0.697 176.762 176.094 -0.048 0.000 1.148 131 V CA -1.281 60.942 62.300 -0.128 0.000 0.990 131 V CB 2.313 33.998 31.823 -0.230 0.000 1.039 131 V HN 0.727 nan 8.190 nan 0.000 0.430 132 I N 0.835 121.404 120.570 -0.001 0.000 3.045 132 I HA 0.470 4.640 4.170 0.000 0.000 0.288 132 I C 0.466 176.590 176.117 0.011 0.000 1.238 132 I CA 0.300 61.624 61.300 0.041 0.000 1.396 132 I CB 0.437 38.518 38.000 0.136 0.000 1.355 132 I HN 0.842 nan 8.210 nan 0.000 0.601 133 T N 0.805 115.361 114.554 0.003 0.000 2.930 133 T HA 0.405 4.755 4.350 0.000 0.000 0.290 133 T C 0.585 175.280 174.700 -0.009 0.000 1.052 133 T CA -1.022 61.072 62.100 -0.008 0.000 1.017 133 T CB 2.226 71.083 68.868 -0.020 0.000 1.137 133 T HN 0.686 nan 8.240 nan 0.000 0.511 134 K N 0.723 121.116 120.400 -0.011 0.000 2.015 134 K HA -0.202 4.118 4.320 0.000 0.000 0.216 134 K C 2.121 178.704 176.600 -0.029 0.000 1.052 134 K CA 2.144 58.422 56.287 -0.015 0.000 0.937 134 K CB -0.187 32.303 32.500 -0.016 0.000 0.719 134 K HN 0.717 nan 8.250 nan 0.000 0.446 135 E N -0.153 120.029 120.200 -0.030 0.000 2.047 135 E HA -0.131 4.219 4.350 0.000 0.000 0.191 135 E C 2.252 178.828 176.600 -0.041 0.000 0.987 135 E CA 0.970 57.348 56.400 -0.037 0.000 0.799 135 E CB -0.224 29.457 29.700 -0.031 0.000 0.752 135 E HN 0.474 nan 8.360 nan 0.000 0.449 136 G N 2.041 110.823 108.800 -0.030 0.000 2.459 136 G HA2 -0.333 3.627 3.960 0.000 0.000 0.217 136 G HA3 -0.333 3.627 3.960 0.000 0.000 0.217 136 G C 1.738 176.605 174.900 -0.055 0.000 1.183 136 G CA 1.577 46.663 45.100 -0.023 0.000 0.776 136 G HN 0.312 nan 8.290 nan 0.000 0.552 137 M N 0.014 119.566 119.600 -0.080 0.000 2.296 137 M HA 0.148 4.628 4.480 0.000 0.000 0.265 137 M C 2.152 178.339 176.300 -0.189 0.000 1.064 137 M CA 2.199 57.383 55.300 -0.193 0.000 1.109 137 M CB -0.741 31.779 32.600 -0.134 0.000 1.396 137 M HN -0.022 nan 8.290 nan 0.000 0.430 138 T N 0.658 115.146 114.554 -0.110 0.000 2.708 138 T HA -0.162 4.188 4.350 0.000 0.000 0.266 138 T C 1.662 176.295 174.700 -0.112 0.000 1.037 138 T CA 1.953 63.994 62.100 -0.098 0.000 1.146 138 T CB -0.355 68.462 68.868 -0.086 0.000 0.865 138 T HN 0.585 nan 8.240 nan 0.000 0.435 139 E N 1.118 121.246 120.200 -0.120 0.000 2.147 139 E HA -0.133 4.217 4.350 0.000 0.000 0.199 139 E C 1.985 178.461 176.600 -0.207 0.000 1.005 139 E CA 1.140 57.444 56.400 -0.159 0.000 0.810 139 E CB -0.593 29.024 29.700 -0.139 0.000 0.736 139 E HN 0.464 nan 8.360 nan 0.000 0.460 140 L N 0.349 121.462 121.223 -0.184 0.000 2.005 140 L HA -0.185 4.155 4.340 0.000 0.000 0.207 140 L C 2.186 179.018 176.870 -0.062 0.000 1.072 140 L CA 1.408 56.161 54.840 -0.145 0.000 0.744 140 L CB -0.675 41.208 42.059 -0.294 0.000 0.895 140 L HN 0.238 nan 8.230 nan 0.000 0.433 141 N N 0.282 118.947 118.700 -0.058 0.000 2.205 141 N HA -0.183 4.557 4.740 0.000 0.000 0.186 141 N C 1.849 177.470 175.510 0.185 0.000 1.015 141 N CA 1.168 54.303 53.050 0.141 0.000 0.862 141 N CB -0.264 38.419 38.487 0.326 0.000 0.986 141 N HN 0.402 nan 8.380 nan 0.000 0.429 142 R N 0.835 121.366 120.500 0.053 0.000 2.070 142 R HA 0.019 4.359 4.340 0.000 0.000 0.233 142 R C 2.422 178.731 176.300 0.015 0.000 1.137 142 R CA 0.987 57.100 56.100 0.022 0.000 0.945 142 R CB -0.464 29.789 30.300 -0.078 0.000 0.845 142 R HN 0.231 nan 8.270 nan 0.000 0.430 143 I N 1.012 121.544 120.570 -0.063 0.000 2.151 143 I HA -0.307 3.863 4.170 0.000 0.000 0.243 143 I C 2.744 178.941 176.117 0.134 0.000 1.080 143 I CA 1.444 62.722 61.300 -0.037 0.000 1.339 143 I CB -0.679 37.255 38.000 -0.109 0.000 1.039 143 I HN 0.211 nan 8.210 nan 0.000 0.409 144 A N 0.932 123.874 122.820 0.203 0.000 1.851 144 A HA -0.230 4.091 4.320 0.000 0.000 0.216 144 A C 2.416 180.093 177.584 0.154 0.000 1.195 144 A CA 2.756 54.916 52.037 0.207 0.000 0.622 144 A CB -1.312 17.773 19.000 0.143 0.000 0.831 144 A HN 0.424 nan 8.150 nan 0.000 0.444 145 T N -0.177 114.498 114.554 0.202 0.000 2.759 145 T HA -0.215 4.135 4.350 0.000 0.000 0.269 145 T C 2.039 176.839 174.700 0.166 0.000 1.042 145 T CA 1.634 63.895 62.100 0.268 0.000 1.140 145 T CB -0.307 68.807 68.868 0.410 0.000 0.864 145 T HN 0.692 nan 8.240 nan 0.000 0.455 146 Q N 0.592 120.466 119.800 0.124 0.000 2.084 146 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 146 Q C 2.252 178.287 176.000 0.059 0.000 0.978 146 Q CA 1.399 57.254 55.803 0.086 0.000 0.844 146 Q CB -0.301 28.485 28.738 0.079 0.000 0.898 146 Q HN 0.557 nan 8.270 nan 0.000 0.426 147 I N 0.838 121.446 120.570 0.063 0.000 2.286 147 I HA -0.188 3.982 4.170 0.000 0.000 0.245 147 I C 2.588 178.681 176.117 -0.040 0.000 1.104 147 I CA 0.726 62.047 61.300 0.034 0.000 1.397 147 I CB -0.583 37.465 38.000 0.079 0.000 1.072 147 I HN 0.274 nan 8.210 nan 0.000 0.417 148 A N 1.853 124.620 122.820 -0.089 0.000 1.859 148 A HA -0.232 4.088 4.320 0.000 0.000 0.217 148 A C 2.295 179.671 177.584 -0.347 0.000 1.198 148 A CA 1.967 53.800 52.037 -0.341 0.000 0.629 148 A CB -1.102 17.568 19.000 -0.550 0.000 0.830 148 A HN 0.400 nan 8.150 nan 0.000 0.446 149 I N -0.553 119.915 120.570 -0.169 0.000 2.264 149 I HA -0.300 3.870 4.170 0.000 0.000 0.248 149 I C 2.374 178.460 176.117 -0.051 0.000 1.111 149 I CA 1.755 63.019 61.300 -0.061 0.000 1.382 149 I CB -0.361 37.677 38.000 0.062 0.000 1.060 149 I HN 0.313 nan 8.210 nan 0.000 0.418 150 K N 0.481 120.856 120.400 -0.041 0.000 2.211 150 K HA -0.149 4.172 4.320 0.000 0.000 0.203 150 K C 2.139 178.713 176.600 -0.042 0.000 1.050 150 K CA 1.049 57.321 56.287 -0.025 0.000 0.945 150 K CB -0.095 32.400 32.500 -0.008 0.000 0.732 150 K HN 0.474 nan 8.250 nan 0.000 0.451 151 Q N 0.211 119.965 119.800 -0.076 0.000 2.083 151 Q HA -0.051 4.289 4.340 0.000 0.000 0.198 151 Q C 1.907 177.861 176.000 -0.078 0.000 0.969 151 Q CA 0.830 56.587 55.803 -0.078 0.000 0.838 151 Q CB 0.079 28.753 28.738 -0.107 0.000 0.900 151 Q HN 0.173 nan 8.270 nan 0.000 0.436 152 R N 0.719 121.156 120.500 -0.106 0.000 2.189 152 R HA -0.107 4.233 4.340 0.000 0.000 0.223 152 R C 1.965 178.247 176.300 -0.030 0.000 1.092 152 R CA 0.939 56.996 56.100 -0.071 0.000 0.989 152 R CB -0.349 29.906 30.300 -0.076 0.000 0.876 152 R HN 0.265 nan 8.270 nan 0.000 0.457 153 Q N 1.559 121.343 119.800 -0.027 0.000 2.297 153 Q HA 0.056 4.397 4.340 0.000 0.000 0.204 153 Q C 0.494 176.489 176.000 -0.008 0.000 0.962 153 Q CA 0.973 56.771 55.803 -0.009 0.000 0.879 153 Q CB -0.094 28.642 28.738 -0.005 0.000 0.947 153 Q HN 0.268 nan 8.270 nan 0.000 0.462 154 A N 2.496 125.308 122.820 -0.015 0.000 3.046 154 A HA 0.113 4.434 4.320 0.000 0.000 0.259 154 A C 0.079 177.659 177.584 -0.008 0.000 1.843 154 A CA -0.165 51.866 52.037 -0.011 0.000 1.451 154 A CB -1.302 17.689 19.000 -0.014 0.000 1.025 154 A HN 0.491 nan 8.150 nan 0.000 0.625 155 K N 0.000 120.398 120.400 -0.003 0.000 2.780 155 K HA 0.000 4.320 4.320 0.000 0.000 0.191 155 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 155 K CB 0.000 32.501 32.500 0.002 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543