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 3fih_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.532 175.510 0.037 0.000 1.280 3 N CA 0.000 53.132 53.050 0.137 0.000 0.885 3 N CB 0.000 38.626 38.487 0.231 0.000 1.341 4 Q N 0.547 120.338 119.800 -0.014 0.000 1.842 4 Q HA 0.222 4.562 4.340 -0.000 0.000 0.180 4 Q C -1.108 174.482 176.000 -0.683 0.000 0.751 4 Q CA -0.200 55.411 55.803 -0.320 0.000 0.861 4 Q CB 1.004 29.458 28.738 -0.474 0.000 1.223 4 Q HN 0.459 nan 8.270 nan 0.000 0.401 5 Y N 0.180 120.509 120.300 0.048 0.000 2.441 5 Y HA 0.527 5.077 4.550 -0.000 0.000 0.334 5 Y C -1.292 174.655 175.900 0.078 0.000 1.061 5 Y CA -1.209 56.910 58.100 0.033 0.000 1.032 5 Y CB 1.721 40.167 38.460 -0.024 0.000 1.266 5 Y HN 0.126 nan 8.280 nan 0.000 0.441 6 Y N 1.052 121.434 120.300 0.137 0.000 2.496 6 Y HA 0.885 5.435 4.550 -0.000 0.000 0.331 6 Y C -0.044 175.841 175.900 -0.025 0.000 1.140 6 Y CA -0.738 57.348 58.100 -0.023 0.000 1.166 6 Y CB 2.141 40.551 38.460 -0.082 0.000 1.249 6 Y HN 0.707 nan 8.280 nan 0.000 0.479 7 G N 1.672 109.774 108.800 -1.164 0.000 2.755 7 G HA2 0.424 4.384 3.960 -0.000 0.000 0.297 7 G HA3 0.424 4.384 3.960 -0.000 0.000 0.297 7 G C -0.906 173.510 174.900 -0.806 0.000 1.441 7 G CA -0.433 44.276 45.100 -0.652 0.000 0.964 7 G HN 0.646 nan 8.290 nan 0.000 0.540 8 T N 0.362 114.692 114.554 -0.374 0.000 3.244 8 T HA 0.531 4.881 4.350 -0.000 0.000 0.186 8 T C 1.263 175.808 174.700 -0.259 0.000 0.768 8 T CA 1.032 63.012 62.100 -0.201 0.000 2.211 8 T CB -0.649 68.168 68.868 -0.085 0.000 2.114 8 T HN 2.235 nan 8.240 nan 0.000 0.420 9 G N 2.844 111.413 108.800 -0.385 0.000 3.038 9 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.241 9 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.241 9 G C -0.363 174.395 174.900 -0.236 0.000 0.968 9 G CA -0.321 44.387 45.100 -0.653 0.000 0.949 9 G HN 0.791 nan 8.290 nan 0.000 0.394 10 R N 1.740 122.179 120.500 -0.102 0.000 2.312 10 R HA 0.731 5.071 4.340 -0.000 0.000 0.310 10 R C -0.113 176.321 176.300 0.223 0.000 1.064 10 R CA -1.101 55.045 56.100 0.076 0.000 0.983 10 R CB 1.652 31.979 30.300 0.046 0.000 1.139 10 R HN 0.485 nan 8.270 nan 0.000 0.536 11 R N 2.825 123.445 120.500 0.201 0.000 2.514 11 R HA 0.178 4.518 4.340 -0.000 0.000 0.296 11 R C -1.083 175.257 176.300 0.067 0.000 1.012 11 R CA -0.752 55.435 56.100 0.144 0.000 0.897 11 R CB 1.125 31.490 30.300 0.109 0.000 1.184 11 R HN 0.748 nan 8.270 nan 0.000 0.440 12 K N 2.915 123.338 120.400 0.038 0.000 3.239 12 K HA -0.193 4.127 4.320 -0.000 0.000 0.270 12 K C -0.595 176.020 176.600 0.024 0.000 1.083 12 K CA 1.005 57.303 56.287 0.019 0.000 0.782 12 K CB -1.463 31.038 32.500 0.002 0.000 1.290 12 K HN 0.929 nan 8.250 nan 0.000 0.474 13 S N -2.250 113.469 115.700 0.033 0.000 2.981 13 S HA -0.197 4.273 4.470 -0.000 0.000 0.274 13 S C -0.059 174.563 174.600 0.037 0.000 1.297 13 S CA 1.358 59.577 58.200 0.032 0.000 1.266 13 S CB -0.776 62.437 63.200 0.023 0.000 1.542 13 S HN 0.585 nan 8.310 nan 0.000 0.674 14 S N 0.885 116.610 115.700 0.043 0.000 2.454 14 S HA 0.771 5.241 4.470 -0.000 0.000 0.306 14 S C -0.005 174.625 174.600 0.050 0.000 1.100 14 S CA 0.006 58.234 58.200 0.047 0.000 1.087 14 S CB 1.762 64.991 63.200 0.048 0.000 1.019 14 S HN 0.704 nan 8.310 nan 0.000 0.480 15 A N 2.310 125.156 122.820 0.044 0.000 2.337 15 A HA 0.894 5.214 4.320 -0.000 0.000 0.329 15 A C -0.459 177.142 177.584 0.029 0.000 1.146 15 A CA -0.786 51.270 52.037 0.032 0.000 0.800 15 A CB 1.056 20.073 19.000 0.029 0.000 1.220 15 A HN 1.004 nan 8.150 nan 0.000 0.472 16 A N 2.671 125.492 122.820 0.002 0.000 2.353 16 A HA 0.650 4.970 4.320 -0.000 0.000 0.299 16 A C -0.018 177.525 177.584 -0.069 0.000 1.089 16 A CA -0.680 51.350 52.037 -0.011 0.000 0.736 16 A CB 0.744 19.734 19.000 -0.016 0.000 1.195 16 A HN 0.867 nan 8.150 nan 0.000 0.447 17 R N 0.456 120.930 120.500 -0.043 0.000 2.694 17 R HA 0.465 4.805 4.340 -0.000 0.000 0.268 17 R C -0.891 175.253 176.300 -0.261 0.000 1.061 17 R CA 0.034 56.057 56.100 -0.129 0.000 1.133 17 R CB 0.753 31.088 30.300 0.058 0.000 1.020 17 R HN 0.427 nan 8.270 nan 0.000 0.475 18 V N 3.683 123.233 119.914 -0.607 0.000 2.610 18 V HA 0.325 4.445 4.120 -0.000 0.000 0.298 18 V C -1.248 174.464 176.094 -0.637 0.000 1.067 18 V CA -0.770 61.260 62.300 -0.451 0.000 0.894 18 V CB 1.323 32.931 31.823 -0.358 0.000 1.015 18 V HN 0.530 nan 8.190 nan 0.000 0.432 19 F N 4.493 124.477 119.950 0.057 0.000 2.460 19 F HA 0.635 5.162 4.527 -0.000 0.000 0.341 19 F C 0.139 176.018 175.800 0.131 0.000 1.130 19 F CA -0.741 57.342 58.000 0.139 0.000 0.962 19 F CB 1.516 40.633 39.000 0.195 0.000 1.171 19 F HN 0.251 nan 8.300 nan 0.000 0.436 20 I N 5.287 126.030 120.570 0.289 0.000 2.325 20 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 20 I C -0.087 176.200 176.117 0.282 0.000 1.019 20 I CA -0.648 60.819 61.300 0.278 0.000 1.302 20 I CB 0.776 38.976 38.000 0.333 0.000 1.401 20 I HN 0.462 nan 8.210 nan 0.000 0.485 21 K N 6.763 127.301 120.400 0.230 0.000 2.185 21 K HA 0.588 4.908 4.320 -0.000 0.000 0.240 21 K C -2.644 174.055 176.600 0.165 0.000 0.983 21 K CA -2.100 54.288 56.287 0.168 0.000 0.873 21 K CB 1.010 33.581 32.500 0.119 0.000 1.118 21 K HN 0.123 nan 8.250 nan 0.000 0.441 22 P HA 0.264 nan 4.420 nan 0.000 0.276 22 P C -0.060 177.291 177.300 0.085 0.000 1.230 22 P CA 0.164 63.332 63.100 0.113 0.000 0.776 22 P CB 0.910 32.653 31.700 0.071 0.000 0.888 23 G N 2.205 111.055 108.800 0.084 0.000 2.553 23 G HA2 0.043 4.003 3.960 -0.000 0.000 0.106 23 G HA3 0.043 4.003 3.960 -0.000 0.000 0.106 23 G C -1.561 173.372 174.900 0.055 0.000 1.126 23 G CA -0.363 44.772 45.100 0.058 0.000 1.075 23 G HN 0.588 nan 8.290 nan 0.000 0.472 24 N N -0.209 118.517 118.700 0.044 0.000 2.357 24 N HA 0.505 5.245 4.740 -0.000 0.000 0.284 24 N C 0.181 175.709 175.510 0.030 0.000 1.236 24 N CA -0.015 53.054 53.050 0.032 0.000 0.774 24 N CB 2.066 40.567 38.487 0.023 0.000 1.534 24 N HN 0.933 nan 8.380 nan 0.000 0.478 25 G N 1.621 110.432 108.800 0.019 0.000 2.255 25 G HA2 0.188 4.148 3.960 -0.000 0.000 0.267 25 G HA3 0.188 4.148 3.960 -0.000 0.000 0.267 25 G C -0.259 174.653 174.900 0.020 0.000 1.177 25 G CA 0.712 45.820 45.100 0.014 0.000 1.027 25 G HN 0.653 nan 8.290 nan 0.000 0.437 26 K N 1.373 121.790 120.400 0.028 0.000 2.660 26 K HA 0.399 4.719 4.320 -0.000 0.000 0.285 26 K C -2.021 174.607 176.600 0.047 0.000 0.997 26 K CA -0.931 55.377 56.287 0.035 0.000 0.861 26 K CB 1.487 34.009 32.500 0.036 0.000 1.469 26 K HN 0.337 nan 8.250 nan 0.000 0.395 27 I N 3.436 124.038 120.570 0.052 0.000 2.420 27 I HA 0.402 4.572 4.170 -0.000 0.000 0.282 27 I C -1.767 174.398 176.117 0.080 0.000 1.019 27 I CA -0.631 60.707 61.300 0.064 0.000 1.130 27 I CB 1.439 39.469 38.000 0.049 0.000 1.262 27 I HN 0.315 nan 8.210 nan 0.000 0.454 28 V N 8.672 128.658 119.914 0.119 0.000 2.409 28 V HA 0.573 4.693 4.120 -0.000 0.000 0.291 28 V C -0.311 175.892 176.094 0.181 0.000 1.020 28 V CA -0.617 61.786 62.300 0.173 0.000 0.848 28 V CB 1.638 33.595 31.823 0.225 0.000 0.990 28 V HN 0.671 nan 8.190 nan 0.000 0.430 29 I N 4.546 125.159 120.570 0.071 0.000 2.599 29 I HA 0.438 4.608 4.170 -0.000 0.000 0.285 29 I C -0.054 175.928 176.117 -0.226 0.000 1.168 29 I CA -0.127 61.090 61.300 -0.137 0.000 1.060 29 I CB 1.176 39.162 38.000 -0.022 0.000 1.249 29 I HN 0.776 nan 8.210 nan 0.000 0.442 30 N N 6.009 124.475 118.700 -0.390 0.000 2.740 30 N HA -0.246 4.494 4.740 -0.000 0.000 0.248 30 N C 0.189 175.634 175.510 -0.108 0.000 1.062 30 N CA 1.383 54.261 53.050 -0.287 0.000 0.704 30 N CB -0.772 37.323 38.487 -0.653 0.000 0.968 30 N HN 0.889 nan 8.380 nan 0.000 0.547 31 Q N -3.688 116.205 119.800 0.154 0.000 2.416 31 Q HA -0.224 4.116 4.340 -0.000 0.000 0.235 31 Q C 0.272 176.287 176.000 0.025 0.000 0.773 31 Q CA 2.049 57.904 55.803 0.087 0.000 1.286 31 Q CB -0.963 27.787 28.738 0.019 0.000 1.556 31 Q HN 0.709 nan 8.270 nan 0.000 0.650 32 R N -1.395 119.106 120.500 0.003 0.000 3.176 32 R HA 0.789 5.129 4.340 -0.000 0.000 0.247 32 R C -0.501 175.816 176.300 0.029 0.000 1.382 32 R CA -0.533 55.564 56.100 -0.004 0.000 1.040 32 R CB 1.440 31.707 30.300 -0.055 0.000 1.426 32 R HN 0.008 nan 8.270 nan 0.000 0.485 33 S N -0.503 115.224 115.700 0.045 0.000 2.798 33 S HA 0.376 4.845 4.470 -0.000 0.000 0.312 33 S C 1.254 175.919 174.600 0.108 0.000 1.122 33 S CA -0.724 57.519 58.200 0.072 0.000 0.949 33 S CB 0.934 64.173 63.200 0.065 0.000 1.235 33 S HN 0.424 nan 8.310 nan 0.000 0.552 34 L N 1.716 123.020 121.223 0.134 0.000 1.956 34 L HA -0.141 4.199 4.340 -0.000 0.000 0.216 34 L C 2.460 179.456 176.870 0.210 0.000 1.073 34 L CA 1.549 56.512 54.840 0.206 0.000 0.762 34 L CB -0.543 41.617 42.059 0.170 0.000 0.889 34 L HN 0.740 nan 8.230 nan 0.000 0.433 35 E N 0.187 120.473 120.200 0.143 0.000 2.505 35 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 35 E C 1.204 177.864 176.600 0.100 0.000 1.111 35 E CA 0.838 57.311 56.400 0.121 0.000 0.887 35 E CB 0.021 29.769 29.700 0.080 0.000 0.913 35 E HN 0.644 nan 8.360 nan 0.000 0.517 36 Q N -1.406 118.450 119.800 0.093 0.000 2.254 36 Q HA 0.074 4.414 4.340 -0.000 0.000 0.259 36 Q C 0.650 176.687 176.000 0.063 0.000 0.815 36 Q CA -0.042 55.800 55.803 0.065 0.000 0.961 36 Q CB 0.345 29.112 28.738 0.048 0.000 1.140 36 Q HN 0.201 nan 8.270 nan 0.000 0.502 37 Y N -0.260 119.930 120.300 -0.184 0.000 2.478 37 Y HA 0.368 4.918 4.550 -0.000 0.000 0.261 37 Y C -0.550 174.967 175.900 -0.638 0.000 1.127 37 Y CA -0.536 57.301 58.100 -0.439 0.000 1.288 37 Y CB 0.531 38.627 38.460 -0.606 0.000 1.084 37 Y HN -0.149 nan 8.280 nan 0.000 0.530 38 F N -1.696 118.274 119.950 0.033 0.000 2.685 38 F HA 0.560 5.087 4.527 -0.000 0.000 0.315 38 F C 1.065 176.859 175.800 -0.010 0.000 1.126 38 F CA -0.937 57.029 58.000 -0.056 0.000 0.950 38 F CB 0.778 39.714 39.000 -0.106 0.000 1.360 38 F HN -0.159 nan 8.300 nan 0.000 0.469 39 G N 0.171 109.103 108.800 0.219 0.000 2.803 39 G HA2 0.171 4.130 3.960 -0.000 0.000 0.177 39 G HA3 0.171 4.130 3.960 -0.000 0.000 0.177 39 G C -0.384 174.569 174.900 0.088 0.000 1.629 39 G CA -0.493 44.676 45.100 0.114 0.000 1.077 39 G HN 0.553 nan 8.290 nan 0.000 0.556 40 R N 0.915 121.442 120.500 0.044 0.000 2.590 40 R HA 0.206 4.546 4.340 -0.000 0.000 0.274 40 R C -0.715 175.584 176.300 -0.001 0.000 1.061 40 R CA 0.637 56.750 56.100 0.022 0.000 1.081 40 R CB 0.082 30.388 30.300 0.010 0.000 0.984 40 R HN 0.562 nan 8.270 nan 0.000 0.448 41 E N 1.053 121.247 120.200 -0.009 0.000 2.356 41 E HA 0.197 4.547 4.350 -0.000 0.000 0.275 41 E C -0.350 176.228 176.600 -0.036 0.000 0.904 41 E CA -0.655 55.718 56.400 -0.044 0.000 0.757 41 E CB 2.332 32.005 29.700 -0.044 0.000 1.232 41 E HN 0.551 nan 8.360 nan 0.000 0.442 42 T N 0.293 114.814 114.554 -0.056 0.000 3.033 42 T HA 0.028 4.378 4.350 -0.000 0.000 0.248 42 T C 1.735 176.404 174.700 -0.051 0.000 1.040 42 T CA 0.861 62.934 62.100 -0.044 0.000 1.133 42 T CB 0.047 68.887 68.868 -0.047 0.000 0.895 42 T HN 0.534 nan 8.240 nan 0.000 0.465 43 A N 3.186 125.956 122.820 -0.084 0.000 1.927 43 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 43 A C 2.321 179.863 177.584 -0.069 0.000 1.185 43 A CA 2.223 54.195 52.037 -0.109 0.000 0.639 43 A CB -0.646 18.225 19.000 -0.214 0.000 0.820 43 A HN 0.678 nan 8.150 nan 0.000 0.451 44 R N -1.295 119.181 120.500 -0.040 0.000 2.105 44 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 44 R C 1.802 178.097 176.300 -0.010 0.000 1.135 44 R CA 1.993 58.092 56.100 -0.002 0.000 0.967 44 R CB -0.645 29.674 30.300 0.032 0.000 0.861 44 R HN 0.437 nan 8.270 nan 0.000 0.442 45 M N 1.194 120.783 119.600 -0.018 0.000 2.200 45 M HA -0.038 4.442 4.480 -0.000 0.000 0.265 45 M C 2.237 178.518 176.300 -0.030 0.000 1.066 45 M CA 1.154 56.442 55.300 -0.019 0.000 1.127 45 M CB -0.225 32.366 32.600 -0.014 0.000 1.379 45 M HN -0.058 nan 8.290 nan 0.000 0.420 46 V N -0.050 119.843 119.914 -0.034 0.000 2.343 46 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 46 V C 2.179 178.229 176.094 -0.075 0.000 1.051 46 V CA 1.783 64.061 62.300 -0.036 0.000 1.036 46 V CB -1.150 30.654 31.823 -0.031 0.000 0.654 46 V HN 0.518 nan 8.190 nan 0.000 0.451 47 V N -1.889 117.975 119.914 -0.083 0.000 3.646 47 V HA 0.165 4.285 4.120 -0.000 0.000 0.277 47 V C 1.797 177.806 176.094 -0.141 0.000 1.274 47 V CA 0.876 63.099 62.300 -0.128 0.000 1.164 47 V CB -0.856 30.919 31.823 -0.079 0.000 0.926 47 V HN 0.444 nan 8.190 nan 0.000 0.442 48 R N -0.674 119.760 120.500 -0.110 0.000 2.335 48 R HA 0.241 4.581 4.340 -0.000 0.000 0.210 48 R C 2.079 178.317 176.300 -0.103 0.000 0.892 48 R CA 0.276 56.322 56.100 -0.091 0.000 1.048 48 R CB -0.031 30.239 30.300 -0.049 0.000 1.067 48 R HN 0.532 nan 8.270 nan 0.000 0.524 49 Q N 1.068 120.797 119.800 -0.119 0.000 2.062 49 Q HA -0.162 4.178 4.340 -0.000 0.000 0.209 49 Q C -0.884 175.029 176.000 -0.146 0.000 0.996 49 Q CA 1.749 57.492 55.803 -0.100 0.000 0.859 49 Q CB -0.934 27.784 28.738 -0.034 0.000 0.920 49 Q HN 0.221 nan 8.270 nan 0.000 0.415 50 P HA -0.136 nan 4.420 nan 0.000 0.226 50 P C 0.623 177.838 177.300 -0.142 0.000 1.146 50 P CA 1.159 64.080 63.100 -0.298 0.000 0.773 50 P CB -0.030 31.352 31.700 -0.531 0.000 0.772 51 L N -0.675 120.473 121.223 -0.124 0.000 2.477 51 L HA 0.075 4.415 4.340 -0.000 0.000 0.220 51 L C 2.079 178.914 176.870 -0.059 0.000 1.106 51 L CA 0.683 55.469 54.840 -0.090 0.000 0.851 51 L CB -0.611 41.398 42.059 -0.082 0.000 0.994 51 L HN 0.090 nan 8.230 nan 0.000 0.462 52 E N -0.068 120.105 120.200 -0.044 0.000 2.460 52 E HA -0.045 4.305 4.350 -0.000 0.000 0.200 52 E C 2.021 178.615 176.600 -0.011 0.000 1.011 52 E CA -0.046 56.339 56.400 -0.025 0.000 0.912 52 E CB 0.024 29.713 29.700 -0.018 0.000 0.953 52 E HN 0.237 nan 8.360 nan 0.000 0.494 53 L N 2.106 123.328 121.223 -0.001 0.000 2.079 53 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 53 L C 1.893 178.772 176.870 0.015 0.000 1.081 53 L CA 1.709 56.567 54.840 0.030 0.000 0.752 53 L CB 0.170 42.273 42.059 0.074 0.000 0.896 53 L HN 0.249 nan 8.230 nan 0.000 0.433 54 V N -5.838 114.073 119.914 -0.005 0.000 3.392 54 V HA 0.384 4.503 4.120 -0.000 0.000 0.294 54 V C -0.823 175.255 176.094 -0.027 0.000 1.561 54 V CA -0.276 62.016 62.300 -0.013 0.000 1.056 54 V CB -0.221 31.592 31.823 -0.017 0.000 0.882 54 V HN 0.316 nan 8.190 nan 0.000 0.440 55 D N 2.521 122.901 120.400 -0.033 0.000 4.531 55 D HA -0.070 4.570 4.640 -0.000 0.000 0.229 55 D C -0.388 175.878 176.300 -0.057 0.000 1.248 55 D CA 1.284 55.261 54.000 -0.038 0.000 1.039 55 D CB -0.663 40.121 40.800 -0.027 0.000 0.609 55 D HN 0.663 nan 8.370 nan 0.000 0.283 56 M N -2.826 116.734 119.600 -0.067 0.000 3.223 56 M HA 0.591 5.071 4.480 -0.000 0.000 0.282 56 M C 0.114 176.373 176.300 -0.067 0.000 1.346 56 M CA -0.937 54.309 55.300 -0.089 0.000 0.789 56 M CB 1.043 33.559 32.600 -0.141 0.000 1.724 56 M HN 0.327 nan 8.290 nan 0.000 0.447 57 V N 1.836 121.709 119.914 -0.068 0.000 6.104 57 V HA -0.167 3.953 4.120 -0.000 0.000 0.260 57 V C 0.302 176.382 176.094 -0.023 0.000 0.610 57 V CA 1.560 63.837 62.300 -0.038 0.000 0.645 57 V CB -2.355 29.451 31.823 -0.029 0.000 0.494 57 V HN 1.135 nan 8.190 nan 0.000 0.545 58 E N 1.253 121.440 120.200 -0.021 0.000 2.835 58 E HA 0.139 4.489 4.350 -0.000 0.000 0.183 58 E C 0.585 177.182 176.600 -0.004 0.000 0.934 58 E CA 0.304 56.698 56.400 -0.010 0.000 1.324 58 E CB 0.227 29.921 29.700 -0.010 0.000 1.038 58 E HN 0.930 nan 8.360 nan 0.000 0.481 59 K N 0.391 120.788 120.400 -0.005 0.000 2.612 59 K HA 0.242 4.562 4.320 -0.000 0.000 0.199 59 K C -0.267 176.350 176.600 0.029 0.000 1.520 59 K CA -0.067 56.225 56.287 0.008 0.000 1.039 59 K CB 0.049 32.543 32.500 -0.010 0.000 1.286 59 K HN 0.034 nan 8.250 nan 0.000 0.622 60 L N -1.515 119.725 121.223 0.029 0.000 2.568 60 L HA 0.707 5.047 4.340 -0.000 0.000 0.257 60 L C -1.563 175.350 176.870 0.073 0.000 1.024 60 L CA -0.778 54.106 54.840 0.074 0.000 0.854 60 L CB 1.306 43.423 42.059 0.098 0.000 1.460 60 L HN -0.009 nan 8.230 nan 0.000 0.409 61 D N -0.126 120.334 120.400 0.101 0.000 2.423 61 D HA 0.870 5.510 4.640 -0.000 0.000 0.235 61 D C -1.385 174.992 176.300 0.130 0.000 1.011 61 D CA -0.430 53.626 54.000 0.094 0.000 0.963 61 D CB 2.186 43.033 40.800 0.078 0.000 1.349 61 D HN 0.974 nan 8.370 nan 0.000 0.508 62 L N -0.500 120.808 121.223 0.141 0.000 2.506 62 L HA 0.639 4.979 4.340 -0.000 0.000 0.257 62 L C -1.899 175.121 176.870 0.250 0.000 0.964 62 L CA -0.966 53.983 54.840 0.181 0.000 0.836 62 L CB 1.912 44.051 42.059 0.133 0.000 1.384 62 L HN 0.524 nan 8.230 nan 0.000 0.410 63 Y N 2.490 122.870 120.300 0.133 0.000 2.425 63 Y HA 0.776 5.326 4.550 -0.000 0.000 0.344 63 Y C -0.897 175.106 175.900 0.172 0.000 0.969 63 Y CA -0.779 57.400 58.100 0.132 0.000 1.052 63 Y CB 1.935 40.464 38.460 0.115 0.000 1.215 63 Y HN 0.546 nan 8.280 nan 0.000 0.451 64 I N 4.108 124.514 120.570 -0.273 0.000 2.608 64 I HA 0.370 4.540 4.170 -0.000 0.000 0.295 64 I C -0.987 174.919 176.117 -0.353 0.000 1.049 64 I CA -0.756 60.428 61.300 -0.195 0.000 1.063 64 I CB 2.526 40.482 38.000 -0.074 0.000 1.248 64 I HN 0.574 nan 8.210 nan 0.000 0.424 65 T N 4.444 118.904 114.554 -0.156 0.000 3.133 65 T HA 0.229 4.579 4.350 -0.000 0.000 0.368 65 T C -0.565 174.135 174.700 0.000 0.000 1.190 65 T CA -0.257 61.776 62.100 -0.112 0.000 1.282 65 T CB 1.098 69.950 68.868 -0.027 0.000 1.042 65 T HN 0.290 nan 8.240 nan 0.000 0.536 66 V N 3.916 123.860 119.914 0.050 0.000 2.644 66 V HA 0.818 4.938 4.120 -0.000 0.000 0.295 66 V C -0.617 175.552 176.094 0.124 0.000 1.053 66 V CA -0.389 61.970 62.300 0.098 0.000 0.987 66 V CB 1.241 33.148 31.823 0.140 0.000 1.006 66 V HN 0.849 nan 8.190 nan 0.000 0.472 67 K N 4.382 124.841 120.400 0.098 0.000 2.433 67 K HA 0.953 5.273 4.320 -0.000 0.000 0.252 67 K C 0.310 176.961 176.600 0.084 0.000 1.015 67 K CA 0.122 56.465 56.287 0.094 0.000 0.860 67 K CB 1.049 33.593 32.500 0.072 0.000 1.359 67 K HN 1.439 nan 8.250 nan 0.000 0.452 68 G N 0.175 109.021 108.800 0.077 0.000 2.581 68 G HA2 0.041 4.001 3.960 -0.000 0.000 0.289 68 G HA3 0.041 4.001 3.960 -0.000 0.000 0.289 68 G C 0.766 175.699 174.900 0.056 0.000 1.303 68 G CA 0.878 46.014 45.100 0.061 0.000 0.931 68 G HN 1.669 nan 8.290 nan 0.000 0.555 69 G N -0.983 107.841 108.800 0.040 0.000 2.629 69 G HA2 0.188 4.148 3.960 -0.000 0.000 0.335 69 G HA3 0.188 4.148 3.960 -0.000 0.000 0.335 69 G C 1.513 176.425 174.900 0.018 0.000 1.347 69 G CA 2.086 47.202 45.100 0.027 0.000 0.979 69 G HN 2.471 nan 8.290 nan 0.000 0.534 70 G N -1.597 107.203 108.800 0.001 0.000 2.489 70 G HA2 0.517 4.477 3.960 -0.000 0.000 0.271 70 G HA3 0.517 4.477 3.960 -0.000 0.000 0.271 70 G C 1.200 176.067 174.900 -0.055 0.000 1.427 70 G CA 0.189 45.272 45.100 -0.028 0.000 1.057 70 G HN 0.751 nan 8.290 nan 0.000 0.532 71 I N -1.242 119.254 120.570 -0.124 0.000 2.899 71 I HA -0.015 4.155 4.170 -0.000 0.000 0.257 71 I C 2.797 178.713 176.117 -0.336 0.000 1.115 71 I CA 0.497 61.627 61.300 -0.282 0.000 1.451 71 I CB -0.126 37.684 38.000 -0.317 0.000 1.251 71 I HN 0.333 nan 8.210 nan 0.000 0.456 72 S N 1.216 116.786 115.700 -0.217 0.000 2.402 72 S HA -0.057 4.413 4.470 -0.000 0.000 0.229 72 S C 2.051 176.589 174.600 -0.104 0.000 1.021 72 S CA 1.273 59.375 58.200 -0.163 0.000 0.974 72 S CB -0.492 62.642 63.200 -0.109 0.000 0.800 72 S HN 0.606 nan 8.310 nan 0.000 0.484 73 G N 1.371 110.124 108.800 -0.078 0.000 2.418 73 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 73 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 73 G C 1.308 176.199 174.900 -0.014 0.000 1.158 73 G CA 0.553 45.633 45.100 -0.034 0.000 0.771 73 G HN 0.459 nan 8.290 nan 0.000 0.545 74 Q N 0.308 120.097 119.800 -0.019 0.000 2.014 74 Q HA -0.146 4.194 4.340 -0.000 0.000 0.207 74 Q C 3.030 179.047 176.000 0.027 0.000 0.993 74 Q CA 1.549 57.371 55.803 0.031 0.000 0.850 74 Q CB -0.412 28.387 28.738 0.102 0.000 0.916 74 Q HN 0.457 nan 8.270 nan 0.000 0.417 75 A N 0.983 123.783 122.820 -0.033 0.000 2.032 75 A HA -0.167 4.153 4.320 -0.000 0.000 0.221 75 A C 2.229 179.805 177.584 -0.013 0.000 1.165 75 A CA 1.685 53.704 52.037 -0.030 0.000 0.645 75 A CB -1.190 17.745 19.000 -0.108 0.000 0.807 75 A HN 0.533 nan 8.150 nan 0.000 0.453 76 G N -0.515 108.280 108.800 -0.009 0.000 2.440 76 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.218 76 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.218 76 G C 1.721 176.658 174.900 0.061 0.000 1.154 76 G CA 1.387 46.497 45.100 0.017 0.000 0.767 76 G HN 0.827 nan 8.290 nan 0.000 0.552 77 A N 0.407 123.265 122.820 0.062 0.000 1.968 77 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 77 A C 2.385 180.001 177.584 0.053 0.000 1.169 77 A CA 1.049 53.133 52.037 0.078 0.000 0.638 77 A CB -0.257 18.775 19.000 0.054 0.000 0.812 77 A HN 0.382 nan 8.150 nan 0.000 0.446 78 I N -1.160 119.432 120.570 0.036 0.000 2.202 78 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 78 I C 2.647 178.760 176.117 -0.007 0.000 1.091 78 I CA 1.512 62.819 61.300 0.012 0.000 1.368 78 I CB -0.249 37.768 38.000 0.028 0.000 1.058 78 I HN 0.293 nan 8.210 nan 0.000 0.410 79 R N -0.263 120.236 120.500 -0.002 0.000 2.152 79 R HA -0.204 4.136 4.340 -0.000 0.000 0.232 79 R C 2.326 178.650 176.300 0.040 0.000 1.117 79 R CA 1.427 57.501 56.100 -0.044 0.000 0.981 79 R CB -0.251 30.011 30.300 -0.064 0.000 0.870 79 R HN 0.509 nan 8.270 nan 0.000 0.451 80 H N -2.031 117.025 119.070 -0.023 0.000 2.399 80 H HA 0.064 4.620 4.556 -0.000 0.000 0.300 80 H C 1.681 176.996 175.328 -0.021 0.000 1.048 80 H CA 0.819 56.872 56.048 0.008 0.000 1.370 80 H CB 0.271 30.043 29.762 0.016 0.000 1.428 80 H HN 0.348 nan 8.280 nan 0.000 0.534 81 G N 1.233 110.010 108.800 -0.039 0.000 2.494 81 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 81 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 81 G C 1.727 176.546 174.900 -0.134 0.000 1.140 81 G CA 0.526 45.530 45.100 -0.161 0.000 0.801 81 G HN 0.549 nan 8.290 nan 0.000 0.536 82 I N 0.031 120.552 120.570 -0.081 0.000 2.315 82 I HA -0.056 4.114 4.170 -0.000 0.000 0.248 82 I C 2.123 178.209 176.117 -0.053 0.000 1.117 82 I CA 1.896 63.152 61.300 -0.073 0.000 1.404 82 I CB -0.973 36.983 38.000 -0.073 0.000 1.071 82 I HN 0.119 nan 8.210 nan 0.000 0.419 83 T N -2.168 112.372 114.554 -0.024 0.000 3.069 83 T HA 0.289 4.639 4.350 -0.000 0.000 0.252 83 T C 1.536 176.260 174.700 0.040 0.000 1.053 83 T CA -0.271 61.840 62.100 0.019 0.000 0.964 83 T CB -0.026 68.886 68.868 0.074 0.000 1.005 83 T HN 0.344 nan 8.240 nan 0.000 0.532 84 R N 0.551 121.048 120.500 -0.006 0.000 2.393 84 R HA 0.484 4.824 4.340 -0.000 0.000 0.244 84 R C 1.182 177.452 176.300 -0.051 0.000 0.920 84 R CA 0.342 56.422 56.100 -0.034 0.000 1.076 84 R CB 0.395 30.627 30.300 -0.113 0.000 1.119 84 R HN 0.429 nan 8.270 nan 0.000 0.524 85 A N 0.012 122.805 122.820 -0.045 0.000 2.585 85 A HA 0.184 4.504 4.320 -0.000 0.000 0.266 85 A C 0.763 178.355 177.584 0.014 0.000 1.178 85 A CA -0.126 51.903 52.037 -0.013 0.000 0.966 85 A CB 0.646 19.628 19.000 -0.031 0.000 1.170 85 A HN 0.120 nan 8.150 nan 0.000 0.558 86 L N 0.043 121.265 121.223 -0.002 0.000 3.259 86 L HA 0.274 4.614 4.340 -0.000 0.000 0.292 86 L C 1.478 178.347 176.870 -0.001 0.000 1.219 86 L CA 0.648 55.481 54.840 -0.011 0.000 1.035 86 L CB -0.051 41.980 42.059 -0.047 0.000 1.424 86 L HN 0.705 nan 8.230 nan 0.000 0.603 87 M N -1.738 117.869 119.600 0.012 0.000 2.541 87 M HA 0.105 4.585 4.480 -0.000 0.000 0.252 87 M C 1.059 177.367 176.300 0.013 0.000 1.125 87 M CA 1.089 56.401 55.300 0.020 0.000 1.091 87 M CB -0.056 32.564 32.600 0.034 0.000 1.420 87 M HN 0.245 nan 8.290 nan 0.000 0.486 88 E N -1.000 119.196 120.200 -0.005 0.000 2.514 88 E HA 0.020 4.370 4.350 -0.000 0.000 0.215 88 E C 1.312 177.796 176.600 -0.194 0.000 0.946 88 E CA -0.307 56.091 56.400 -0.004 0.000 1.038 88 E CB -0.404 29.349 29.700 0.088 0.000 1.069 88 E HN 0.556 nan 8.360 nan 0.000 0.503 89 Y N 1.685 121.691 120.300 -0.491 0.000 2.286 89 Y HA 0.087 4.637 4.550 -0.000 0.000 0.293 89 Y C -0.183 175.523 175.900 -0.323 0.000 1.124 89 Y CA 0.873 58.501 58.100 -0.787 0.000 1.178 89 Y CB 0.669 38.754 38.460 -0.624 0.000 1.010 89 Y HN 0.012 nan 8.280 nan 0.000 0.536 90 D N -1.483 118.928 120.400 0.018 0.000 2.964 90 D HA 0.194 4.834 4.640 -0.000 0.000 0.234 90 D C -0.500 175.810 176.300 0.016 0.000 1.223 90 D CA -0.341 53.675 54.000 0.026 0.000 0.889 90 D CB 1.738 42.547 40.800 0.016 0.000 1.609 90 D HN -0.054 nan 8.370 nan 0.000 0.523 91 E N -0.223 119.990 120.200 0.022 0.000 2.498 91 E HA 0.049 4.399 4.350 -0.000 0.000 0.203 91 E C 1.159 177.771 176.600 0.020 0.000 1.013 91 E CA 0.006 56.419 56.400 0.022 0.000 0.927 91 E CB 0.550 30.265 29.700 0.026 0.000 1.012 91 E HN 0.354 nan 8.360 nan 0.000 0.482 92 S N -0.332 115.379 115.700 0.019 0.000 2.470 92 S HA 0.084 4.554 4.470 -0.000 0.000 0.222 92 S C 1.464 176.072 174.600 0.014 0.000 1.024 92 S CA 0.085 58.294 58.200 0.016 0.000 0.931 92 S CB 0.026 63.235 63.200 0.015 0.000 0.791 92 S HN 0.192 nan 8.310 nan 0.000 0.513 93 L N 1.031 122.263 121.223 0.014 0.000 2.653 93 L HA 0.398 4.738 4.340 -0.000 0.000 0.231 93 L C 2.301 179.184 176.870 0.022 0.000 1.153 93 L CA -0.255 54.594 54.840 0.016 0.000 0.933 93 L CB -0.079 41.987 42.059 0.013 0.000 1.175 93 L HN 0.194 nan 8.230 nan 0.000 0.473 94 R N 0.832 121.345 120.500 0.021 0.000 2.097 94 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 94 R C 2.267 178.580 176.300 0.021 0.000 1.135 94 R CA 2.404 58.518 56.100 0.024 0.000 0.934 94 R CB -0.729 29.584 30.300 0.021 0.000 0.846 94 R HN 0.158 nan 8.270 nan 0.000 0.431 95 S N 0.606 116.314 115.700 0.014 0.000 2.383 95 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 95 S C 1.049 175.651 174.600 0.003 0.000 1.030 95 S CA 1.440 59.644 58.200 0.006 0.000 1.002 95 S CB -0.231 62.971 63.200 0.003 0.000 0.829 95 S HN 0.366 nan 8.310 nan 0.000 0.467 96 E N 0.363 120.570 120.200 0.012 0.000 2.403 96 E HA 0.248 4.598 4.350 -0.000 0.000 0.187 96 E C 0.900 177.518 176.600 0.031 0.000 1.073 96 E CA 0.113 56.521 56.400 0.013 0.000 0.888 96 E CB 0.067 29.779 29.700 0.019 0.000 1.035 96 E HN 0.460 nan 8.360 nan 0.000 0.471 97 L N -1.229 120.014 121.223 0.034 0.000 3.066 97 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 97 L C 2.146 179.029 176.870 0.021 0.000 1.101 97 L CA -0.126 54.764 54.840 0.083 0.000 1.022 97 L CB 0.461 42.589 42.059 0.114 0.000 1.600 97 L HN -0.075 nan 8.230 nan 0.000 0.559 98 R N 1.063 121.562 120.500 -0.002 0.000 2.105 98 R HA 0.046 4.386 4.340 -0.000 0.000 0.214 98 R C 1.647 177.910 176.300 -0.061 0.000 1.091 98 R CA 0.888 56.978 56.100 -0.017 0.000 1.007 98 R CB 0.302 30.603 30.300 0.002 0.000 0.912 98 R HN 0.170 nan 8.270 nan 0.000 0.450 99 K N -0.112 120.254 120.400 -0.057 0.000 2.432 99 K HA 0.077 4.397 4.320 -0.000 0.000 0.196 99 K C 1.281 177.804 176.600 -0.129 0.000 1.038 99 K CA 0.747 56.987 56.287 -0.077 0.000 0.986 99 K CB 0.336 32.804 32.500 -0.052 0.000 0.782 99 K HN 0.073 nan 8.250 nan 0.000 0.485 100 A N 0.533 123.249 122.820 -0.173 0.000 2.379 100 A HA 0.267 4.586 4.320 -0.000 0.000 0.236 100 A C 1.092 178.257 177.584 -0.698 0.000 1.272 100 A CA 0.408 52.243 52.037 -0.336 0.000 0.886 100 A CB -0.180 18.684 19.000 -0.226 0.000 0.962 100 A HN 0.312 nan 8.150 nan 0.000 0.504 101 G N -1.462 107.076 108.800 -0.436 0.000 2.249 101 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.273 101 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.273 101 G C 0.191 174.860 174.900 -0.386 0.000 1.036 101 G CA 0.650 45.522 45.100 -0.381 0.000 0.824 101 G HN 0.420 nan 8.290 nan 0.000 0.504 102 F N -0.816 119.120 119.950 -0.025 0.000 2.704 102 F HA 0.291 4.818 4.527 -0.000 0.000 0.304 102 F C 2.057 177.883 175.800 0.043 0.000 1.094 102 F CA 0.466 58.460 58.000 -0.011 0.000 1.275 102 F CB 0.604 39.605 39.000 0.002 0.000 1.073 102 F HN 0.459 nan 8.300 nan 0.000 0.586 103 V N -3.298 116.724 119.914 0.179 0.000 3.427 103 V HA 0.307 4.427 4.120 -0.000 0.000 0.305 103 V C 0.396 176.557 176.094 0.112 0.000 1.412 103 V CA -0.041 62.392 62.300 0.221 0.000 1.086 103 V CB -0.799 31.128 31.823 0.173 0.000 0.964 103 V HN 0.024 nan 8.190 nan 0.000 0.439 104 T N 3.252 117.788 114.554 -0.030 0.000 2.779 104 T HA 0.303 4.653 4.350 -0.000 0.000 0.296 104 T C 0.099 174.647 174.700 -0.253 0.000 0.938 104 T CA -0.012 62.030 62.100 -0.096 0.000 1.119 104 T CB 0.789 69.597 68.868 -0.101 0.000 0.891 104 T HN 0.337 nan 8.240 nan 0.000 0.526 105 R N 2.828 123.220 120.500 -0.180 0.000 2.347 105 R HA 0.100 4.440 4.340 -0.000 0.000 0.304 105 R C -0.234 175.990 176.300 -0.127 0.000 1.072 105 R CA -0.510 55.465 56.100 -0.207 0.000 0.980 105 R CB 0.386 30.696 30.300 0.016 0.000 0.986 105 R HN 0.679 nan 8.270 nan 0.000 0.448 106 D N 2.260 122.581 120.400 -0.131 0.000 2.417 106 D HA 0.105 4.745 4.640 -0.000 0.000 0.250 106 D C 0.161 176.440 176.300 -0.034 0.000 1.166 106 D CA 0.336 54.294 54.000 -0.070 0.000 0.881 106 D CB 0.935 41.701 40.800 -0.056 0.000 1.164 106 D HN 0.535 nan 8.370 nan 0.000 0.467 107 A N 4.543 127.347 122.820 -0.026 0.000 2.508 107 A HA 0.129 4.449 4.320 -0.000 0.000 0.257 107 A C 0.641 178.218 177.584 -0.011 0.000 1.226 107 A CA -0.373 51.656 52.037 -0.012 0.000 0.947 107 A CB 0.226 19.220 19.000 -0.010 0.000 1.079 107 A HN 0.564 nan 8.150 nan 0.000 0.531 108 R N 1.617 122.108 120.500 -0.016 0.000 2.853 108 R HA 0.159 4.499 4.340 -0.000 0.000 0.238 108 R C -0.715 175.580 176.300 -0.009 0.000 1.538 108 R CA 0.173 56.266 56.100 -0.013 0.000 1.166 108 R CB -0.071 30.220 30.300 -0.016 0.000 1.201 108 R HN 0.341 nan 8.270 nan 0.000 0.606 109 Q N 1.099 120.896 119.800 -0.004 0.000 2.301 109 Q HA 0.230 4.570 4.340 -0.000 0.000 0.267 109 Q C 0.119 176.118 176.000 -0.001 0.000 1.035 109 Q CA -0.890 54.913 55.803 -0.001 0.000 0.856 109 Q CB 2.176 30.916 28.738 0.004 0.000 1.337 109 Q HN 0.373 nan 8.270 nan 0.000 0.450 110 V N -0.702 119.211 119.914 -0.000 0.000 2.673 110 V HA 0.228 4.348 4.120 -0.000 0.000 0.303 110 V C 0.299 176.394 176.094 0.001 0.000 1.046 110 V CA -0.142 62.158 62.300 -0.001 0.000 1.126 110 V CB 0.687 32.510 31.823 -0.001 0.000 0.934 110 V HN 0.658 nan 8.190 nan 0.000 0.487 111 E N 3.896 124.097 120.200 0.001 0.000 2.221 111 E HA 0.432 4.782 4.350 -0.000 0.000 0.268 111 E C -0.137 176.464 176.600 0.003 0.000 0.933 111 E CA -0.982 55.419 56.400 0.002 0.000 0.809 111 E CB 2.015 31.715 29.700 0.001 0.000 1.190 111 E HN 0.969 nan 8.360 nan 0.000 0.406 112 R N 1.623 122.125 120.500 0.004 0.000 2.560 112 R HA 0.331 4.671 4.340 -0.000 0.000 0.270 112 R C 0.277 176.580 176.300 0.004 0.000 1.074 112 R CA -0.615 55.487 56.100 0.004 0.000 1.140 112 R CB 0.977 31.280 30.300 0.005 0.000 1.073 112 R HN 0.201 nan 8.270 nan 0.000 0.527 113 K N 0.891 121.294 120.400 0.005 0.000 2.098 113 K HA 0.203 4.523 4.320 -0.000 0.000 0.257 113 K C -0.664 175.939 176.600 0.005 0.000 0.999 113 K CA -0.552 55.738 56.287 0.005 0.000 0.924 113 K CB 0.766 33.269 32.500 0.005 0.000 1.028 113 K HN 0.445 nan 8.250 nan 0.000 0.466 114 K N 0.879 121.282 120.400 0.006 0.000 2.433 114 K HA 0.260 4.580 4.320 -0.000 0.000 0.252 114 K C -1.020 175.584 176.600 0.006 0.000 1.015 114 K CA -0.794 55.497 56.287 0.006 0.000 0.860 114 K CB 1.700 34.204 32.500 0.006 0.000 1.359 114 K HN 0.526 nan 8.250 nan 0.000 0.452 115 V N -1.449 118.469 119.914 0.006 0.000 2.555 115 V HA 0.543 4.663 4.120 -0.000 0.000 0.286 115 V C 0.987 177.085 176.094 0.007 0.000 1.044 115 V CA 0.589 62.892 62.300 0.006 0.000 1.026 115 V CB 0.156 31.982 31.823 0.005 0.000 0.981 115 V HN 0.973 nan 8.190 nan 0.000 0.480 116 G N 3.209 112.013 108.800 0.008 0.000 2.179 116 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.260 116 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.260 116 G C -0.242 174.666 174.900 0.013 0.000 0.977 116 G CA 0.366 45.471 45.100 0.009 0.000 0.641 116 G HN 0.880 nan 8.290 nan 0.000 0.533 117 L N -1.102 120.128 121.223 0.012 0.000 2.354 117 L HA 0.575 4.915 4.340 -0.000 0.000 0.264 117 L C 1.591 178.468 176.870 0.012 0.000 1.008 117 L CA -1.252 53.596 54.840 0.013 0.000 0.819 117 L CB 1.627 43.693 42.059 0.012 0.000 1.339 117 L HN 0.020 nan 8.230 nan 0.000 0.420 118 R N 0.401 120.909 120.500 0.012 0.000 2.080 118 R HA 0.091 4.431 4.340 -0.000 0.000 0.222 118 R C 0.384 176.688 176.300 0.007 0.000 1.107 118 R CA 0.889 56.995 56.100 0.010 0.000 0.980 118 R CB 0.323 30.629 30.300 0.010 0.000 0.879 118 R HN 0.557 nan 8.270 nan 0.000 0.439 119 K N -1.297 119.107 120.400 0.007 0.000 1.908 119 K HA 0.431 4.751 4.320 -0.000 0.000 0.286 119 K C 0.943 177.546 176.600 0.005 0.000 0.951 119 K CA -0.069 56.221 56.287 0.005 0.000 0.966 119 K CB 0.220 32.722 32.500 0.003 0.000 3.230 119 K HN -0.109 nan 8.250 nan 0.000 1.118 120 A N 0.743 123.565 122.820 0.004 0.000 2.030 120 A HA 0.064 4.384 4.320 -0.000 0.000 0.215 120 A C 1.467 179.054 177.584 0.005 0.000 1.164 120 A CA 0.968 53.007 52.037 0.004 0.000 0.697 120 A CB -0.091 18.910 19.000 0.002 0.000 0.827 120 A HN 0.451 nan 8.150 nan 0.000 0.457 121 R N -2.306 118.197 120.500 0.005 0.000 2.551 121 R HA 0.170 4.510 4.340 -0.000 0.000 0.316 121 R C -0.031 176.275 176.300 0.009 0.000 0.934 121 R CA -0.395 55.709 56.100 0.007 0.000 1.117 121 R CB 0.452 30.755 30.300 0.005 0.000 1.626 121 R HN 0.175 nan 8.270 nan 0.000 0.513 122 R N 2.811 123.316 120.500 0.008 0.000 2.490 122 R HA 0.183 4.523 4.340 -0.000 0.000 0.280 122 R C -0.242 176.068 176.300 0.016 0.000 1.077 122 R CA 0.170 56.275 56.100 0.009 0.000 1.065 122 R CB 0.485 30.788 30.300 0.005 0.000 1.003 122 R HN 0.113 nan 8.270 nan 0.000 0.470 123 R N 2.895 123.409 120.500 0.023 0.000 2.771 123 R HA 0.598 4.938 4.340 -0.000 0.000 0.274 123 R C -2.591 173.734 176.300 0.041 0.000 0.987 123 R CA -2.200 53.922 56.100 0.036 0.000 0.908 123 R CB 0.689 31.018 30.300 0.048 0.000 1.213 123 R HN 0.396 nan 8.270 nan 0.000 0.468 124 P HA -0.129 nan 4.420 nan 0.000 0.268 124 P C -0.814 176.536 177.300 0.083 0.000 1.189 124 P CA 0.404 63.541 63.100 0.062 0.000 0.771 124 P CB 0.448 32.194 31.700 0.077 0.000 0.822 125 Q N 1.113 120.940 119.800 0.044 0.000 2.221 125 Q HA 0.598 4.938 4.340 -0.000 0.000 0.242 125 Q C -0.503 175.568 176.000 0.118 0.000 0.940 125 Q CA -0.493 55.303 55.803 -0.012 0.000 0.896 125 Q CB 0.944 29.645 28.738 -0.062 0.000 1.226 125 Q HN 0.434 nan 8.270 nan 0.000 0.463 126 F N -1.421 118.528 119.950 -0.001 0.000 2.565 126 F HA 0.811 5.337 4.527 -0.000 0.000 0.313 126 F C -0.359 175.440 175.800 -0.001 0.000 1.091 126 F CA -0.806 57.194 58.000 -0.001 0.000 0.915 126 F CB 1.658 40.657 39.000 -0.001 0.000 1.208 126 F HN 0.587 nan 8.300 nan 0.000 0.453 127 S N 1.409 117.243 115.700 0.224 0.000 2.727 127 S HA 0.717 5.187 4.470 -0.000 0.000 0.278 127 S C -0.655 174.012 174.600 0.111 0.000 1.186 127 S CA -0.763 57.510 58.200 0.121 0.000 0.836 127 S CB 2.236 65.458 63.200 0.038 0.000 1.186 127 S HN 0.809 nan 8.310 nan 0.000 0.499 128 K N -0.395 120.046 120.400 0.069 0.000 2.582 128 K HA 0.335 4.655 4.320 -0.000 0.000 0.191 128 K C 0.173 176.793 176.600 0.033 0.000 1.593 128 K CA -0.115 56.203 56.287 0.051 0.000 1.040 128 K CB 0.411 32.943 32.500 0.054 0.000 1.374 128 K HN 0.648 nan 8.250 nan 0.000 0.608 129 R N 0.000 120.516 120.500 0.027 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.111 56.100 0.018 0.000 0.921 129 R CB 0.000 30.308 30.300 0.013 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535