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 3oaq_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 0.000 175.333 175.510 -0.295 0.000 1.280 3 N CA 0.000 52.929 53.050 -0.202 0.000 0.885 3 N CB 0.000 38.381 38.487 -0.176 0.000 1.341 4 Q N -0.462 119.107 119.800 -0.385 0.000 2.522 4 Q HA 0.356 4.696 4.340 -0.000 0.000 0.285 4 Q C -1.720 174.031 176.000 -0.414 0.000 0.982 4 Q CA -0.316 55.276 55.803 -0.353 0.000 0.805 4 Q CB 2.103 30.779 28.738 -0.104 0.000 1.457 4 Q HN 0.617 nan 8.270 nan 0.000 0.394 5 Y N 0.607 121.011 120.300 0.174 0.000 2.376 5 Y HA 0.344 4.894 4.550 -0.000 0.000 0.326 5 Y C -0.347 175.682 175.900 0.216 0.000 0.970 5 Y CA -0.799 57.393 58.100 0.152 0.000 1.248 5 Y CB 1.244 39.740 38.460 0.060 0.000 1.117 5 Y HN 0.564 nan 8.280 nan 0.000 0.476 6 Y N 1.958 122.406 120.300 0.246 0.000 2.295 6 Y HA 0.718 5.268 4.550 -0.000 0.000 0.331 6 Y C 0.461 176.365 175.900 0.007 0.000 1.311 6 Y CA -0.293 57.878 58.100 0.118 0.000 1.430 6 Y CB 1.424 39.965 38.460 0.135 0.000 1.339 6 Y HN 0.644 nan 8.280 nan 0.000 0.552 7 G N 2.035 110.050 108.800 -1.308 0.000 1.885 7 G HA2 0.244 4.204 3.960 -0.000 0.000 0.309 7 G HA3 0.244 4.204 3.960 -0.000 0.000 0.309 7 G C -0.541 173.714 174.900 -1.076 0.000 1.751 7 G CA -0.200 44.372 45.100 -0.880 0.000 0.949 7 G HN 0.704 nan 8.290 nan 0.000 0.564 8 T N 1.083 115.171 114.554 -0.776 0.000 3.374 8 T HA 0.478 4.828 4.350 -0.000 0.000 0.212 8 T C 1.412 175.982 174.700 -0.217 0.000 0.981 8 T CA 1.487 63.380 62.100 -0.345 0.000 2.269 8 T CB -0.695 68.185 68.868 0.020 0.000 1.403 8 T HN 2.280 nan 8.240 nan 0.000 0.350 9 G N 1.828 110.600 108.800 -0.046 0.000 3.019 9 G HA2 0.068 4.028 3.960 -0.000 0.000 0.686 9 G HA3 0.068 4.028 3.960 -0.000 0.000 0.686 9 G C -0.589 174.394 174.900 0.138 0.000 1.056 9 G CA -0.353 44.837 45.100 0.149 0.000 0.774 9 G HN 0.826 nan 8.290 nan 0.000 0.583 10 R N 0.254 120.857 120.500 0.173 0.000 2.795 10 R HA 0.924 5.264 4.340 -0.000 0.000 0.268 10 R C -0.482 175.794 176.300 -0.040 0.000 1.041 10 R CA -1.293 54.826 56.100 0.032 0.000 0.927 10 R CB 1.735 32.044 30.300 0.016 0.000 1.235 10 R HN 1.275 nan 8.270 nan 0.000 0.463 11 R N 1.353 121.824 120.500 -0.048 0.000 3.072 11 R HA 0.147 4.487 4.340 -0.000 0.000 0.293 11 R C -1.732 174.534 176.300 -0.057 0.000 1.210 11 R CA -0.509 55.550 56.100 -0.069 0.000 1.121 11 R CB 0.851 31.107 30.300 -0.072 0.000 1.286 11 R HN 0.838 nan 8.270 nan 0.000 0.393 12 K N 4.099 124.468 120.400 -0.050 0.000 5.393 12 K HA -0.218 4.102 4.320 -0.000 0.000 0.381 12 K C -0.209 176.370 176.600 -0.034 0.000 1.015 12 K CA 1.288 57.551 56.287 -0.041 0.000 1.190 12 K CB -1.174 31.299 32.500 -0.045 0.000 1.752 12 K HN 1.420 nan 8.250 nan 0.000 0.409 13 S N -0.034 115.651 115.700 -0.025 0.000 2.981 13 S HA -0.211 4.259 4.470 -0.000 0.000 0.274 13 S C -0.165 174.426 174.600 -0.015 0.000 1.297 13 S CA 1.844 60.034 58.200 -0.017 0.000 1.266 13 S CB -0.784 62.406 63.200 -0.016 0.000 1.542 13 S HN 0.701 nan 8.310 nan 0.000 0.674 14 S N 0.827 116.514 115.700 -0.022 0.000 2.578 14 S HA 0.853 5.323 4.470 -0.000 0.000 0.301 14 S C -0.260 174.333 174.600 -0.012 0.000 1.091 14 S CA -0.076 58.111 58.200 -0.021 0.000 1.032 14 S CB 1.805 64.980 63.200 -0.043 0.000 1.064 14 S HN 1.389 nan 8.310 nan 0.000 0.508 15 A N 1.461 124.279 122.820 -0.003 0.000 2.499 15 A HA 0.743 5.063 4.320 -0.000 0.000 0.280 15 A C -0.649 176.932 177.584 -0.005 0.000 1.135 15 A CA -0.593 51.447 52.037 0.004 0.000 0.744 15 A CB 0.619 19.630 19.000 0.018 0.000 1.213 15 A HN 0.960 nan 8.150 nan 0.000 0.434 16 A N 3.207 126.011 122.820 -0.027 0.000 2.287 16 A HA 0.742 5.062 4.320 -0.000 0.000 0.317 16 A C 0.119 177.627 177.584 -0.127 0.000 1.220 16 A CA -0.777 51.224 52.037 -0.061 0.000 0.835 16 A CB 0.521 19.483 19.000 -0.063 0.000 1.180 16 A HN 0.999 nan 8.150 nan 0.000 0.500 17 R N 1.878 122.283 120.500 -0.159 0.000 2.295 17 R HA 0.643 4.983 4.340 -0.000 0.000 0.324 17 R C -1.422 174.559 176.300 -0.532 0.000 0.968 17 R CA -0.510 55.409 56.100 -0.302 0.000 0.837 17 R CB 1.138 31.416 30.300 -0.038 0.000 1.133 17 R HN 0.233 nan 8.270 nan 0.000 0.450 18 V N 4.319 123.818 119.914 -0.692 0.000 2.435 18 V HA 0.433 4.553 4.120 -0.000 0.000 0.290 18 V C -0.776 174.964 176.094 -0.589 0.000 1.030 18 V CA -0.621 61.364 62.300 -0.525 0.000 0.881 18 V CB 1.007 32.632 31.823 -0.330 0.000 0.983 18 V HN 0.570 nan 8.190 nan 0.000 0.445 19 F N 4.627 124.581 119.950 0.006 0.000 2.449 19 F HA 0.611 5.138 4.527 -0.000 0.000 0.342 19 F C 0.108 175.961 175.800 0.089 0.000 1.127 19 F CA -0.796 57.260 58.000 0.094 0.000 0.975 19 F CB 1.397 40.495 39.000 0.165 0.000 1.146 19 F HN 0.216 nan 8.300 nan 0.000 0.444 20 I N 4.742 125.486 120.570 0.290 0.000 2.362 20 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 20 I C -0.331 175.921 176.117 0.225 0.000 0.994 20 I CA -0.702 60.737 61.300 0.233 0.000 1.158 20 I CB 1.543 39.677 38.000 0.224 0.000 1.315 20 I HN 0.413 nan 8.210 nan 0.000 0.451 21 K N 9.482 129.974 120.400 0.153 0.000 2.468 21 K HA 0.509 4.829 4.320 -0.000 0.000 0.252 21 K C -2.889 173.765 176.600 0.089 0.000 0.932 21 K CA -1.914 54.426 56.287 0.088 0.000 0.794 21 K CB 2.934 35.452 32.500 0.031 0.000 1.241 21 K HN 0.104 nan 8.250 nan 0.000 0.428 22 P HA 0.157 nan 4.420 nan 0.000 0.269 22 P C -0.284 177.046 177.300 0.050 0.000 1.252 22 P CA 0.231 63.371 63.100 0.067 0.000 0.780 22 P CB 0.956 32.689 31.700 0.056 0.000 0.829 23 G N 3.837 112.668 108.800 0.052 0.000 3.394 23 G HA2 0.159 4.119 3.960 -0.000 0.000 0.153 23 G HA3 0.159 4.119 3.960 -0.000 0.000 0.153 23 G C -0.475 174.449 174.900 0.039 0.000 1.355 23 G CA -0.036 45.087 45.100 0.039 0.000 1.281 23 G HN 0.459 nan 8.290 nan 0.000 0.738 24 N N -0.358 118.365 118.700 0.038 0.000 2.697 24 N HA 0.419 5.159 4.740 -0.000 0.000 0.272 24 N C 0.145 175.675 175.510 0.035 0.000 1.381 24 N CA 0.042 53.112 53.050 0.033 0.000 0.797 24 N CB 1.484 39.986 38.487 0.024 0.000 1.523 24 N HN 0.443 nan 8.380 nan 0.000 0.518 25 G N 0.226 109.043 108.800 0.027 0.000 3.375 25 G HA2 0.032 3.992 3.960 -0.000 0.000 0.247 25 G HA3 0.032 3.992 3.960 -0.000 0.000 0.247 25 G C 0.196 175.107 174.900 0.018 0.000 1.343 25 G CA 0.112 45.226 45.100 0.023 0.000 1.368 25 G HN 0.416 nan 8.290 nan 0.000 0.549 26 K N -0.497 119.918 120.400 0.025 0.000 2.139 26 K HA 0.781 5.101 4.320 -0.000 0.000 0.243 26 K C -1.309 175.312 176.600 0.035 0.000 0.983 26 K CA -1.046 55.255 56.287 0.024 0.000 0.890 26 K CB 2.076 34.591 32.500 0.026 0.000 1.090 26 K HN -0.067 nan 8.250 nan 0.000 0.445 27 I N 0.587 121.176 120.570 0.033 0.000 2.534 27 I HA 0.105 4.275 4.170 -0.000 0.000 0.288 27 I C -0.614 175.549 176.117 0.077 0.000 1.077 27 I CA -0.778 60.549 61.300 0.044 0.000 1.051 27 I CB 2.319 40.316 38.000 -0.005 0.000 1.234 27 I HN 0.434 nan 8.210 nan 0.000 0.425 28 V N 6.118 126.126 119.914 0.157 0.000 2.852 28 V HA 0.322 4.442 4.120 -0.000 0.000 0.359 28 V C 0.442 176.698 176.094 0.270 0.000 1.244 28 V CA -0.401 62.050 62.300 0.252 0.000 1.371 28 V CB -0.260 31.803 31.823 0.399 0.000 1.491 28 V HN 0.684 nan 8.190 nan 0.000 0.603 29 I N 1.552 122.199 120.570 0.129 0.000 2.533 29 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 29 I C 0.786 177.018 176.117 0.192 0.000 1.109 29 I CA 0.348 61.708 61.300 0.101 0.000 1.412 29 I CB 0.140 38.167 38.000 0.045 0.000 1.396 29 I HN 0.559 nan 8.210 nan 0.000 0.543 30 N N 5.826 124.627 118.700 0.169 0.000 2.710 30 N HA -0.275 4.465 4.740 -0.000 0.000 0.249 30 N C -0.275 175.329 175.510 0.156 0.000 1.059 30 N CA 1.397 54.551 53.050 0.174 0.000 0.720 30 N CB -1.034 37.576 38.487 0.205 0.000 0.983 30 N HN 0.783 nan 8.380 nan 0.000 0.544 31 Q N -2.842 117.099 119.800 0.235 0.000 2.459 31 Q HA -0.260 4.080 4.340 -0.000 0.000 0.322 31 Q C -0.213 175.845 176.000 0.096 0.000 1.427 31 Q CA 1.173 57.084 55.803 0.181 0.000 0.861 31 Q CB -0.758 28.061 28.738 0.136 0.000 1.137 31 Q HN 0.613 nan 8.270 nan 0.000 0.394 32 R N -0.835 119.726 120.500 0.102 0.000 2.753 32 R HA 0.333 4.673 4.340 -0.000 0.000 0.272 32 R C -0.856 175.477 176.300 0.055 0.000 1.034 32 R CA -0.045 56.089 56.100 0.055 0.000 0.869 32 R CB 1.386 31.697 30.300 0.019 0.000 1.264 32 R HN 0.142 nan 8.270 nan 0.000 0.481 33 S N 0.872 116.587 115.700 0.025 0.000 2.569 33 S HA -0.018 4.452 4.470 -0.000 0.000 0.274 33 S C 1.151 175.736 174.600 -0.025 0.000 1.353 33 S CA -0.143 58.060 58.200 0.005 0.000 1.023 33 S CB 0.533 63.730 63.200 -0.004 0.000 0.876 33 S HN 0.494 nan 8.310 nan 0.000 0.540 34 L N 2.737 123.921 121.223 -0.065 0.000 2.131 34 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 34 L C 2.225 178.979 176.870 -0.194 0.000 1.092 34 L CA 1.874 56.614 54.840 -0.167 0.000 0.759 34 L CB -0.872 41.100 42.059 -0.145 0.000 0.903 34 L HN 0.784 nan 8.230 nan 0.000 0.435 35 E N -1.073 119.071 120.200 -0.094 0.000 2.285 35 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 35 E C 1.088 177.674 176.600 -0.024 0.000 0.997 35 E CA 0.300 56.665 56.400 -0.059 0.000 0.845 35 E CB -0.361 29.323 29.700 -0.027 0.000 0.782 35 E HN 0.595 nan 8.360 nan 0.000 0.491 36 Q N -0.341 119.451 119.800 -0.013 0.000 2.404 36 Q HA 0.126 4.466 4.340 -0.000 0.000 0.272 36 Q C -0.023 176.014 176.000 0.061 0.000 0.939 36 Q CA 0.048 55.859 55.803 0.013 0.000 0.945 36 Q CB 0.063 28.802 28.738 0.002 0.000 1.195 36 Q HN 0.496 nan 8.270 nan 0.000 0.415 37 Y N -1.233 119.010 120.300 -0.095 0.000 3.275 37 Y HA -0.054 4.496 4.550 -0.000 0.000 0.179 37 Y C -0.093 175.849 175.900 0.071 0.000 1.009 37 Y CA -0.120 57.951 58.100 -0.049 0.000 1.740 37 Y CB 0.718 39.083 38.460 -0.159 0.000 1.412 37 Y HN 0.174 nan 8.280 nan 0.000 0.331 38 F N -0.936 119.132 119.950 0.197 0.000 3.169 38 F HA 0.498 5.025 4.527 -0.000 0.000 0.342 38 F C 0.309 176.115 175.800 0.011 0.000 1.268 38 F CA -0.056 57.983 58.000 0.066 0.000 0.940 38 F CB -0.417 38.566 39.000 -0.027 0.000 1.561 38 F HN -0.004 nan 8.300 nan 0.000 0.495 39 G N 1.744 110.443 108.800 -0.168 0.000 3.284 39 G HA2 0.384 4.344 3.960 -0.000 0.000 0.251 39 G HA3 0.384 4.344 3.960 -0.000 0.000 0.251 39 G C 0.729 175.631 174.900 0.004 0.000 0.913 39 G CA 0.150 45.181 45.100 -0.114 0.000 1.947 39 G HN 0.515 nan 8.290 nan 0.000 0.635 40 R N -1.308 119.234 120.500 0.071 0.000 2.374 40 R HA -0.010 4.330 4.340 -0.000 0.000 0.064 40 R C 0.315 176.659 176.300 0.073 0.000 0.519 40 R CA -0.039 56.095 56.100 0.056 0.000 0.886 40 R CB 0.007 30.329 30.300 0.037 0.000 0.970 40 R HN 0.400 nan 8.270 nan 0.000 0.542 41 E N -0.293 119.976 120.200 0.114 0.000 3.884 41 E HA 0.221 4.571 4.350 -0.000 0.000 0.434 41 E C 0.192 176.833 176.600 0.068 0.000 0.672 41 E CA 0.465 56.923 56.400 0.096 0.000 2.669 41 E CB 0.319 30.095 29.700 0.127 0.000 2.107 41 E HN -0.005 nan 8.360 nan 0.000 0.613 42 T N 0.288 114.866 114.554 0.040 0.000 3.722 42 T HA 0.421 4.771 4.350 -0.000 0.000 0.247 42 T C -0.072 174.623 174.700 -0.008 0.000 1.004 42 T CA 0.630 62.734 62.100 0.008 0.000 0.947 42 T CB -0.530 68.329 68.868 -0.014 0.000 1.114 42 T HN 0.406 nan 8.240 nan 0.000 0.633 43 A N 1.028 123.867 122.820 0.031 0.000 2.240 43 A HA 0.156 4.476 4.320 -0.000 0.000 0.225 43 A C 1.482 179.134 177.584 0.113 0.000 2.778 43 A CA -0.661 51.396 52.037 0.034 0.000 1.834 43 A CB -0.254 18.716 19.000 -0.050 0.000 0.363 43 A HN 0.418 nan 8.150 nan 0.000 0.767 44 R N 0.381 120.935 120.500 0.091 0.000 2.153 44 R HA -0.186 4.154 4.340 -0.000 0.000 0.252 44 R C 1.443 177.778 176.300 0.060 0.000 1.158 44 R CA 1.977 58.128 56.100 0.084 0.000 0.975 44 R CB -0.462 29.867 30.300 0.048 0.000 0.871 44 R HN 0.784 nan 8.270 nan 0.000 0.450 45 M N -0.876 118.749 119.600 0.041 0.000 2.621 45 M HA 0.131 4.611 4.480 -0.000 0.000 0.421 45 M C 1.065 177.357 176.300 -0.014 0.000 1.180 45 M CA 0.050 55.356 55.300 0.010 0.000 0.875 45 M CB -0.152 32.449 32.600 0.002 0.000 1.572 45 M HN -0.036 nan 8.290 nan 0.000 0.541 46 V N 0.090 120.003 119.914 -0.002 0.000 3.141 46 V HA -0.029 4.091 4.120 -0.000 0.000 0.265 46 V C 1.913 177.954 176.094 -0.088 0.000 1.126 46 V CA 1.478 63.742 62.300 -0.058 0.000 1.141 46 V CB -1.367 30.430 31.823 -0.043 0.000 0.743 46 V HN 0.376 nan 8.190 nan 0.000 0.492 47 V N -1.574 118.331 119.914 -0.016 0.000 2.788 47 V HA 0.080 4.200 4.120 -0.000 0.000 0.251 47 V C 2.726 178.774 176.094 -0.076 0.000 1.068 47 V CA 1.682 63.967 62.300 -0.025 0.000 1.090 47 V CB -1.120 30.719 31.823 0.027 0.000 0.710 47 V HN 0.561 nan 8.190 nan 0.000 0.467 48 R N 0.444 120.901 120.500 -0.072 0.000 2.127 48 R HA -0.007 4.333 4.340 -0.000 0.000 0.217 48 R C 2.166 178.402 176.300 -0.106 0.000 1.074 48 R CA 1.167 57.225 56.100 -0.068 0.000 0.991 48 R CB -0.352 29.924 30.300 -0.039 0.000 0.895 48 R HN 0.639 nan 8.270 nan 0.000 0.450 49 Q N 0.729 120.427 119.800 -0.170 0.000 2.103 49 Q HA -0.177 4.163 4.340 -0.000 0.000 0.213 49 Q C -0.865 174.950 176.000 -0.309 0.000 1.008 49 Q CA 2.471 58.111 55.803 -0.272 0.000 0.879 49 Q CB -1.079 27.344 28.738 -0.526 0.000 0.946 49 Q HN 0.399 nan 8.270 nan 0.000 0.413 50 P HA -0.146 nan 4.420 nan 0.000 0.224 50 P C 0.233 177.512 177.300 -0.034 0.000 1.142 50 P CA 1.266 64.247 63.100 -0.198 0.000 0.778 50 P CB -0.085 31.514 31.700 -0.169 0.000 0.764 51 L N -0.633 120.566 121.223 -0.040 0.000 2.959 51 L HA 0.279 4.619 4.340 -0.000 0.000 0.236 51 L C 1.494 178.375 176.870 0.019 0.000 1.296 51 L CA -0.200 54.642 54.840 0.004 0.000 1.047 51 L CB 0.123 42.181 42.059 -0.001 0.000 1.395 51 L HN -0.124 nan 8.230 nan 0.000 0.492 52 E N 0.283 120.514 120.200 0.051 0.000 2.098 52 E HA 0.105 4.455 4.350 -0.000 0.000 0.196 52 E C 0.736 177.367 176.600 0.052 0.000 0.955 52 E CA 0.284 56.722 56.400 0.062 0.000 0.936 52 E CB 0.275 30.043 29.700 0.114 0.000 1.054 52 E HN 0.273 nan 8.360 nan 0.000 0.482 53 L N 1.368 122.629 121.223 0.064 0.000 2.672 53 L HA 0.050 4.390 4.340 -0.000 0.000 0.236 53 L C 0.141 177.020 176.870 0.014 0.000 1.186 53 L CA 0.281 55.140 54.840 0.032 0.000 0.977 53 L CB 0.345 42.421 42.059 0.028 0.000 1.203 53 L HN 0.027 nan 8.230 nan 0.000 0.448 54 V N -3.946 115.980 119.914 0.020 0.000 2.464 54 V HA 0.344 4.464 4.120 -0.000 0.000 0.255 54 V C -0.023 176.075 176.094 0.007 0.000 0.946 54 V CA -1.235 61.066 62.300 0.001 0.000 0.988 54 V CB 0.243 32.078 31.823 0.021 0.000 1.210 54 V HN 0.097 nan 8.190 nan 0.000 0.523 55 D N 3.236 123.634 120.400 -0.003 0.000 2.770 55 D HA 0.006 4.646 4.640 -0.000 0.000 0.211 55 D C 0.436 176.752 176.300 0.027 0.000 1.177 55 D CA 1.745 55.750 54.000 0.008 0.000 0.839 55 D CB 0.729 41.528 40.800 -0.002 0.000 1.210 55 D HN 0.625 nan 8.370 nan 0.000 0.530 56 M N 0.603 120.220 119.600 0.028 0.000 1.887 56 M HA 0.269 4.749 4.480 -0.000 0.000 0.319 56 M C 1.462 177.780 176.300 0.031 0.000 2.208 56 M CA 0.227 55.550 55.300 0.038 0.000 0.936 56 M CB -0.669 31.951 32.600 0.034 0.000 2.459 56 M HN 0.180 nan 8.290 nan 0.000 0.655 57 V N -0.463 119.465 119.914 0.023 0.000 0.524 57 V HA -0.335 3.785 4.120 -0.000 0.000 0.092 57 V C 0.752 176.859 176.094 0.021 0.000 2.204 57 V CA 2.400 64.711 62.300 0.019 0.000 3.556 57 V CB -1.332 30.501 31.823 0.017 0.000 0.846 57 V HN 0.836 nan 8.190 nan 0.000 0.884 58 E N -1.798 118.418 120.200 0.027 0.000 2.933 58 E HA 0.170 4.520 4.350 -0.000 0.000 0.175 58 E C 1.099 177.721 176.600 0.037 0.000 0.932 58 E CA 0.140 56.557 56.400 0.028 0.000 1.340 58 E CB 0.962 30.675 29.700 0.022 0.000 1.025 58 E HN 0.673 nan 8.360 nan 0.000 0.461 59 K N 0.940 121.368 120.400 0.047 0.000 2.063 59 K HA 0.149 4.469 4.320 -0.000 0.000 0.204 59 K C 0.956 177.600 176.600 0.073 0.000 1.039 59 K CA 0.617 56.943 56.287 0.064 0.000 0.957 59 K CB 0.420 32.967 32.500 0.079 0.000 0.764 59 K HN 0.146 nan 8.250 nan 0.000 0.447 60 L N -0.015 121.254 121.223 0.077 0.000 2.381 60 L HA 0.570 4.910 4.340 -0.000 0.000 0.268 60 L C -1.075 175.837 176.870 0.071 0.000 0.997 60 L CA -1.078 53.811 54.840 0.081 0.000 0.818 60 L CB 1.912 44.033 42.059 0.103 0.000 1.310 60 L HN -0.145 nan 8.230 nan 0.000 0.416 61 D N 3.012 123.456 120.400 0.073 0.000 2.268 61 D HA 0.743 5.383 4.640 -0.000 0.000 0.249 61 D C -1.044 175.318 176.300 0.102 0.000 1.008 61 D CA -0.339 53.706 54.000 0.075 0.000 0.939 61 D CB 1.907 42.745 40.800 0.063 0.000 1.170 61 D HN 0.796 nan 8.370 nan 0.000 0.468 62 L N 0.793 122.085 121.223 0.113 0.000 2.528 62 L HA 0.477 4.817 4.340 -0.000 0.000 0.267 62 L C -1.700 175.292 176.870 0.202 0.000 0.961 62 L CA -1.152 53.776 54.840 0.147 0.000 0.866 62 L CB 1.363 43.474 42.059 0.085 0.000 1.248 62 L HN 0.420 nan 8.230 nan 0.000 0.404 63 Y N 5.038 125.425 120.300 0.145 0.000 2.341 63 Y HA 0.782 5.332 4.550 -0.000 0.000 0.340 63 Y C -0.761 175.270 175.900 0.218 0.000 0.997 63 Y CA -0.582 57.618 58.100 0.167 0.000 1.149 63 Y CB 1.154 39.720 38.460 0.176 0.000 1.171 63 Y HN 0.615 nan 8.280 nan 0.000 0.494 64 I N 4.918 125.318 120.570 -0.283 0.000 2.892 64 I HA 0.578 4.748 4.170 -0.000 0.000 0.306 64 I C -0.705 175.195 176.117 -0.362 0.000 1.078 64 I CA -0.978 60.133 61.300 -0.314 0.000 1.032 64 I CB 2.592 40.509 38.000 -0.138 0.000 1.229 64 I HN 0.511 nan 8.210 nan 0.000 0.435 65 T N 2.638 117.051 114.554 -0.235 0.000 2.916 65 T HA 0.647 4.997 4.350 -0.000 0.000 0.305 65 T C -1.332 173.349 174.700 -0.031 0.000 1.119 65 T CA -0.639 61.404 62.100 -0.095 0.000 1.008 65 T CB 2.584 71.413 68.868 -0.065 0.000 1.129 65 T HN 0.477 nan 8.240 nan 0.000 0.480 66 V N 2.951 122.890 119.914 0.041 0.000 2.950 66 V HA 0.731 4.850 4.120 -0.000 0.000 0.295 66 V C -2.106 174.036 176.094 0.080 0.000 1.297 66 V CA -0.806 61.520 62.300 0.043 0.000 0.962 66 V CB 1.985 33.823 31.823 0.024 0.000 1.081 66 V HN 0.920 nan 8.190 nan 0.000 0.432 67 K N 4.310 124.742 120.400 0.053 0.000 2.482 67 K HA 0.936 5.256 4.320 -0.000 0.000 0.257 67 K C -0.024 176.597 176.600 0.035 0.000 0.969 67 K CA -0.116 56.205 56.287 0.058 0.000 0.842 67 K CB 1.786 34.318 32.500 0.052 0.000 1.359 67 K HN 2.140 nan 8.250 nan 0.000 0.441 68 G N -0.351 108.470 108.800 0.034 0.000 2.746 68 G HA2 0.287 4.247 3.960 -0.000 0.000 0.685 68 G HA3 0.287 4.247 3.960 -0.000 0.000 0.685 68 G C 0.312 175.214 174.900 0.004 0.000 1.350 68 G CA 0.112 45.222 45.100 0.017 0.000 0.837 68 G HN 1.537 nan 8.290 nan 0.000 0.564 69 G N -0.900 107.896 108.800 -0.006 0.000 2.601 69 G HA2 0.474 4.434 3.960 -0.000 0.000 0.261 69 G HA3 0.474 4.434 3.960 -0.000 0.000 0.261 69 G C 1.218 176.104 174.900 -0.023 0.000 1.289 69 G CA 1.133 46.219 45.100 -0.023 0.000 0.920 69 G HN 2.732 nan 8.290 nan 0.000 0.571 70 G N -2.767 106.002 108.800 -0.051 0.000 3.222 70 G HA2 0.681 4.641 3.960 -0.000 0.000 0.263 70 G HA3 0.681 4.641 3.960 -0.000 0.000 0.263 70 G C 1.186 176.011 174.900 -0.125 0.000 1.312 70 G CA 0.120 45.188 45.100 -0.053 0.000 0.934 70 G HN 0.819 nan 8.290 nan 0.000 0.577 71 I N 1.143 121.635 120.570 -0.129 0.000 2.352 71 I HA -0.284 3.886 4.170 -0.000 0.000 0.214 71 I C 3.142 179.014 176.117 -0.408 0.000 0.961 71 I CA 2.626 63.773 61.300 -0.253 0.000 1.290 71 I CB -1.564 36.347 38.000 -0.148 0.000 0.997 71 I HN 0.569 nan 8.210 nan 0.000 0.375 72 S N 0.778 116.312 115.700 -0.277 0.000 2.419 72 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 72 S C 2.096 176.560 174.600 -0.228 0.000 1.016 72 S CA 0.991 59.035 58.200 -0.260 0.000 0.974 72 S CB -1.320 61.791 63.200 -0.147 0.000 0.786 72 S HN 0.607 nan 8.310 nan 0.000 0.492 73 G N 1.665 110.353 108.800 -0.185 0.000 2.480 73 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 73 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 73 G C 1.474 176.277 174.900 -0.161 0.000 1.200 73 G CA 0.920 45.936 45.100 -0.139 0.000 0.782 73 G HN 0.573 nan 8.290 nan 0.000 0.554 74 Q N 0.313 119.989 119.800 -0.207 0.000 2.045 74 Q HA -0.140 4.199 4.340 -0.000 0.000 0.206 74 Q C 3.061 178.912 176.000 -0.248 0.000 0.991 74 Q CA 1.482 57.159 55.803 -0.210 0.000 0.851 74 Q CB -0.447 28.144 28.738 -0.246 0.000 0.911 74 Q HN 0.449 nan 8.270 nan 0.000 0.418 75 A N 1.078 123.624 122.820 -0.457 0.000 1.896 75 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 75 A C 2.306 179.803 177.584 -0.146 0.000 1.206 75 A CA 2.186 54.005 52.037 -0.363 0.000 0.647 75 A CB -1.556 17.146 19.000 -0.497 0.000 0.828 75 A HN 0.552 nan 8.150 nan 0.000 0.455 76 G N -1.383 107.335 108.800 -0.136 0.000 2.421 76 G HA2 0.108 4.068 3.960 -0.000 0.000 0.217 76 G HA3 0.108 4.068 3.960 -0.000 0.000 0.217 76 G C 1.691 176.571 174.900 -0.034 0.000 1.143 76 G CA 1.352 46.409 45.100 -0.072 0.000 0.784 76 G HN 0.873 nan 8.290 nan 0.000 0.541 77 A N 1.339 124.129 122.820 -0.050 0.000 1.851 77 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 77 A C 2.373 179.953 177.584 -0.008 0.000 1.195 77 A CA 1.483 53.512 52.037 -0.014 0.000 0.622 77 A CB -0.496 18.482 19.000 -0.036 0.000 0.831 77 A HN 0.357 nan 8.150 nan 0.000 0.444 78 I N -1.028 119.517 120.570 -0.042 0.000 2.151 78 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 78 I C 2.737 178.812 176.117 -0.069 0.000 1.080 78 I CA 1.714 62.979 61.300 -0.057 0.000 1.339 78 I CB -0.537 37.450 38.000 -0.022 0.000 1.039 78 I HN 0.327 nan 8.210 nan 0.000 0.409 79 R N 0.883 121.345 120.500 -0.063 0.000 2.136 79 R HA -0.301 4.039 4.340 -0.000 0.000 0.242 79 R C 2.389 178.654 176.300 -0.059 0.000 1.131 79 R CA 2.625 58.660 56.100 -0.108 0.000 0.937 79 R CB -1.022 29.206 30.300 -0.120 0.000 0.863 79 R HN 0.486 nan 8.270 nan 0.000 0.435 80 H N -0.779 118.247 119.070 -0.073 0.000 2.491 80 H HA 0.025 4.581 4.556 -0.000 0.000 0.290 80 H C 1.708 176.997 175.328 -0.065 0.000 1.050 80 H CA 1.771 57.799 56.048 -0.033 0.000 1.309 80 H CB -0.340 29.411 29.762 -0.019 0.000 1.392 80 H HN 0.400 nan 8.280 nan 0.000 0.554 81 G N 0.306 109.013 108.800 -0.155 0.000 2.396 81 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.214 81 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.214 81 G C 1.714 176.454 174.900 -0.267 0.000 1.166 81 G CA 0.668 45.617 45.100 -0.251 0.000 0.793 81 G HN 0.416 nan 8.290 nan 0.000 0.533 82 I N 1.742 122.197 120.570 -0.191 0.000 2.076 82 I HA -0.247 3.923 4.170 -0.000 0.000 0.237 82 I C 3.284 179.321 176.117 -0.134 0.000 1.059 82 I CA 1.982 63.193 61.300 -0.149 0.000 1.317 82 I CB -0.991 36.943 38.000 -0.110 0.000 1.037 82 I HN 0.325 nan 8.210 nan 0.000 0.398 83 T N -0.729 113.752 114.554 -0.121 0.000 2.760 83 T HA -0.277 4.073 4.350 -0.000 0.000 0.269 83 T C 1.943 176.578 174.700 -0.108 0.000 1.047 83 T CA 1.552 63.611 62.100 -0.069 0.000 1.139 83 T CB -0.479 68.392 68.868 0.006 0.000 0.855 83 T HN 0.346 nan 8.240 nan 0.000 0.471 84 R N 0.734 121.108 120.500 -0.210 0.000 2.100 84 R HA 0.404 4.744 4.340 -0.000 0.000 0.220 84 R C 2.959 179.173 176.300 -0.143 0.000 1.091 84 R CA 0.851 56.832 56.100 -0.198 0.000 0.986 84 R CB -0.449 29.671 30.300 -0.300 0.000 0.888 84 R HN 0.491 nan 8.270 nan 0.000 0.444 85 A N 0.609 123.325 122.820 -0.172 0.000 2.121 85 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 85 A C 1.748 179.302 177.584 -0.049 0.000 1.154 85 A CA 0.831 52.800 52.037 -0.114 0.000 0.679 85 A CB -0.173 18.730 19.000 -0.162 0.000 0.795 85 A HN 0.214 nan 8.150 nan 0.000 0.458 86 L N 0.152 121.343 121.223 -0.054 0.000 2.612 86 L HA 0.072 4.412 4.340 -0.000 0.000 0.230 86 L C 2.122 178.981 176.870 -0.018 0.000 1.140 86 L CA 0.439 55.268 54.840 -0.018 0.000 0.896 86 L CB -0.144 41.917 42.059 0.004 0.000 1.065 86 L HN 0.596 nan 8.230 nan 0.000 0.447 87 M N -1.003 118.571 119.600 -0.043 0.000 2.557 87 M HA -0.114 4.366 4.480 -0.000 0.000 0.259 87 M C 1.685 177.937 176.300 -0.078 0.000 1.086 87 M CA 1.676 56.954 55.300 -0.037 0.000 1.096 87 M CB -0.917 31.664 32.600 -0.032 0.000 1.424 87 M HN 0.474 nan 8.290 nan 0.000 0.488 88 E N 0.835 120.930 120.200 -0.174 0.000 2.048 88 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 88 E C 1.713 178.115 176.600 -0.330 0.000 1.021 88 E CA 2.213 58.348 56.400 -0.441 0.000 0.825 88 E CB -1.379 27.776 29.700 -0.909 0.000 0.756 88 E HN 0.486 nan 8.360 nan 0.000 0.454 89 Y N 2.034 122.197 120.300 -0.228 0.000 2.114 89 Y HA -0.100 4.450 4.550 -0.000 0.000 0.282 89 Y C 0.288 176.128 175.900 -0.100 0.000 1.165 89 Y CA 1.822 59.837 58.100 -0.141 0.000 1.148 89 Y CB -0.138 38.270 38.460 -0.086 0.000 0.972 89 Y HN 0.500 nan 8.280 nan 0.000 0.504 90 D N -4.601 115.852 120.400 0.088 0.000 2.913 90 D HA 0.027 4.667 4.640 -0.000 0.000 0.293 90 D C -0.537 175.775 176.300 0.019 0.000 1.238 90 D CA -0.510 53.513 54.000 0.038 0.000 0.738 90 D CB 0.026 40.854 40.800 0.047 0.000 1.254 90 D HN -0.205 nan 8.370 nan 0.000 0.429 91 E N -0.296 119.910 120.200 0.009 0.000 2.445 91 E HA 0.043 4.393 4.350 -0.000 0.000 0.189 91 E C 1.022 177.623 176.600 0.002 0.000 1.069 91 E CA 0.252 56.655 56.400 0.005 0.000 0.871 91 E CB 0.272 29.974 29.700 0.003 0.000 0.991 91 E HN 0.398 nan 8.360 nan 0.000 0.481 92 S N 1.036 116.738 115.700 0.003 0.000 2.362 92 S HA -0.106 4.364 4.470 -0.000 0.000 0.221 92 S C 1.864 176.457 174.600 -0.012 0.000 1.032 92 S CA 0.789 58.985 58.200 -0.006 0.000 0.973 92 S CB 0.056 63.250 63.200 -0.010 0.000 0.849 92 S HN 0.263 nan 8.310 nan 0.000 0.465 93 L N 0.718 121.935 121.223 -0.010 0.000 2.217 93 L HA 0.334 4.673 4.340 -0.000 0.000 0.211 93 L C 1.827 178.698 176.870 0.000 0.000 1.107 93 L CA 1.211 56.045 54.840 -0.011 0.000 0.783 93 L CB -0.870 41.182 42.059 -0.011 0.000 0.919 93 L HN 0.090 nan 8.230 nan 0.000 0.442 94 R N 0.221 120.723 120.500 0.004 0.000 4.779 94 R HA 0.191 4.531 4.340 -0.000 0.000 0.217 94 R C -0.010 176.288 176.300 -0.002 0.000 1.934 94 R CA 0.300 56.403 56.100 0.005 0.000 1.623 94 R CB -0.117 30.185 30.300 0.003 0.000 1.364 94 R HN 0.494 nan 8.270 nan 0.000 0.799 95 S N -0.651 115.044 115.700 -0.009 0.000 2.917 95 S HA 0.058 4.528 4.470 -0.000 0.000 0.269 95 S C 0.705 175.289 174.600 -0.027 0.000 1.072 95 S CA -0.387 57.803 58.200 -0.016 0.000 0.967 95 S CB 0.489 63.681 63.200 -0.014 0.000 0.906 95 S HN 0.363 nan 8.310 nan 0.000 0.463 96 E N 1.422 121.605 120.200 -0.028 0.000 2.442 96 E HA 0.210 4.560 4.350 -0.000 0.000 0.195 96 E C 1.385 177.953 176.600 -0.054 0.000 1.030 96 E CA 0.170 56.546 56.400 -0.040 0.000 0.869 96 E CB -0.075 29.606 29.700 -0.032 0.000 0.857 96 E HN 0.249 nan 8.360 nan 0.000 0.505 97 L N 0.907 122.111 121.223 -0.032 0.000 2.395 97 L HA 0.041 4.381 4.340 -0.000 0.000 0.218 97 L C 2.160 178.981 176.870 -0.082 0.000 1.130 97 L CA 1.082 55.908 54.840 -0.023 0.000 0.826 97 L CB -0.139 41.949 42.059 0.048 0.000 0.941 97 L HN -0.081 nan 8.230 nan 0.000 0.451 98 R N -0.384 120.078 120.500 -0.064 0.000 2.066 98 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 98 R C 2.165 178.391 176.300 -0.122 0.000 1.131 98 R CA 1.346 57.406 56.100 -0.067 0.000 0.955 98 R CB -0.155 30.123 30.300 -0.038 0.000 0.851 98 R HN 0.256 nan 8.270 nan 0.000 0.432 99 K N 0.157 120.483 120.400 -0.122 0.000 2.360 99 K HA -0.087 4.233 4.320 -0.000 0.000 0.201 99 K C 1.534 177.997 176.600 -0.228 0.000 1.046 99 K CA 1.164 57.370 56.287 -0.136 0.000 0.945 99 K CB 0.054 32.495 32.500 -0.099 0.000 0.750 99 K HN 0.150 nan 8.250 nan 0.000 0.464 100 A N 0.008 122.606 122.820 -0.370 0.000 2.123 100 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 100 A C 1.508 178.539 177.584 -0.923 0.000 1.152 100 A CA 1.009 52.593 52.037 -0.755 0.000 0.728 100 A CB -0.287 18.052 19.000 -1.101 0.000 0.814 100 A HN 0.503 nan 8.150 nan 0.000 0.464 101 G N -1.853 106.655 108.800 -0.486 0.000 2.179 101 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 101 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 101 G C 0.412 175.302 174.900 -0.017 0.000 0.977 101 G CA 0.482 45.452 45.100 -0.217 0.000 0.641 101 G HN 0.430 nan 8.290 nan 0.000 0.533 102 F N 0.883 120.855 119.950 0.037 0.000 2.802 102 F HA 0.217 4.744 4.527 -0.000 0.000 0.300 102 F C 2.445 178.317 175.800 0.121 0.000 1.168 102 F CA 0.607 58.645 58.000 0.062 0.000 1.433 102 F CB -0.521 38.495 39.000 0.026 0.000 1.115 102 F HN 0.383 nan 8.300 nan 0.000 0.582 103 V N -3.973 116.077 119.914 0.226 0.000 2.992 103 V HA 0.106 4.226 4.120 -0.000 0.000 0.250 103 V C 0.961 177.231 176.094 0.294 0.000 1.090 103 V CA 0.467 62.889 62.300 0.204 0.000 1.101 103 V CB -0.912 30.964 31.823 0.088 0.000 0.743 103 V HN 0.085 nan 8.190 nan 0.000 0.468 104 T N 3.260 117.910 114.554 0.160 0.000 2.794 104 T HA 0.270 4.620 4.350 -0.000 0.000 0.296 104 T C 0.089 174.687 174.700 -0.170 0.000 0.949 104 T CA -0.133 61.985 62.100 0.031 0.000 1.101 104 T CB 0.544 69.411 68.868 -0.002 0.000 0.905 104 T HN 0.330 nan 8.240 nan 0.000 0.516 105 R N 3.162 123.472 120.500 -0.317 0.000 2.351 105 R HA 0.024 4.364 4.340 -0.000 0.000 0.318 105 R C -0.746 175.418 176.300 -0.227 0.000 1.055 105 R CA -0.338 55.467 56.100 -0.491 0.000 0.968 105 R CB 0.054 30.151 30.300 -0.338 0.000 0.974 105 R HN 0.546 nan 8.270 nan 0.000 0.439 106 D N 3.680 123.962 120.400 -0.197 0.000 2.398 106 D HA 0.060 4.700 4.640 -0.000 0.000 0.250 106 D C 0.723 176.972 176.300 -0.086 0.000 1.287 106 D CA 0.284 54.221 54.000 -0.105 0.000 0.992 106 D CB 0.834 41.587 40.800 -0.078 0.000 1.071 106 D HN 0.548 nan 8.370 nan 0.000 0.514 107 A N 4.372 127.150 122.820 -0.070 0.000 2.239 107 A HA -0.084 4.236 4.320 -0.000 0.000 0.209 107 A C 1.003 178.563 177.584 -0.041 0.000 1.171 107 A CA 0.181 52.186 52.037 -0.053 0.000 0.768 107 A CB -0.115 18.860 19.000 -0.042 0.000 0.790 107 A HN 0.393 nan 8.150 nan 0.000 0.478 108 R N 1.007 121.483 120.500 -0.040 0.000 2.489 108 R HA 0.233 4.573 4.340 -0.000 0.000 0.287 108 R C -0.508 175.773 176.300 -0.031 0.000 1.053 108 R CA 0.300 56.381 56.100 -0.032 0.000 1.036 108 R CB 0.278 30.560 30.300 -0.030 0.000 0.966 108 R HN 0.389 nan 8.270 nan 0.000 0.432 109 Q N 1.218 121.003 119.800 -0.025 0.000 2.433 109 Q HA 0.253 4.593 4.340 -0.000 0.000 0.279 109 Q C -0.377 175.612 176.000 -0.019 0.000 1.105 109 Q CA -1.007 54.782 55.803 -0.023 0.000 0.815 109 Q CB 2.236 30.962 28.738 -0.020 0.000 1.403 109 Q HN 0.494 nan 8.270 nan 0.000 0.435 110 V N -0.924 118.980 119.914 -0.018 0.000 2.644 110 V HA 0.029 4.149 4.120 -0.000 0.000 0.305 110 V C 0.302 176.388 176.094 -0.012 0.000 1.053 110 V CA -0.148 62.143 62.300 -0.015 0.000 1.186 110 V CB -0.219 31.596 31.823 -0.013 0.000 0.895 110 V HN 0.767 nan 8.190 nan 0.000 0.490 111 E N 4.609 124.803 120.200 -0.011 0.000 2.283 111 E HA 0.368 4.718 4.350 -0.000 0.000 0.278 111 E C 0.546 177.141 176.600 -0.008 0.000 1.027 111 E CA -0.803 55.591 56.400 -0.010 0.000 0.843 111 E CB 0.778 30.472 29.700 -0.010 0.000 1.062 111 E HN 0.885 nan 8.360 nan 0.000 0.401 112 R N 3.381 123.876 120.500 -0.008 0.000 2.643 112 R HA 0.111 4.451 4.340 -0.000 0.000 0.270 112 R C -0.051 176.245 176.300 -0.006 0.000 1.061 112 R CA -0.538 55.558 56.100 -0.006 0.000 1.107 112 R CB 0.576 30.872 30.300 -0.006 0.000 0.999 112 R HN 0.307 nan 8.270 nan 0.000 0.460 113 K N 2.325 122.723 120.400 -0.005 0.000 2.350 113 K HA 0.069 4.389 4.320 -0.000 0.000 0.279 113 K C -0.879 175.718 176.600 -0.005 0.000 1.027 113 K CA -0.162 56.123 56.287 -0.004 0.000 0.969 113 K CB 0.631 33.130 32.500 -0.003 0.000 0.954 113 K HN 0.637 nan 8.250 nan 0.000 0.474 114 K N 3.377 123.774 120.400 -0.005 0.000 2.413 114 K HA 0.146 4.466 4.320 -0.000 0.000 0.257 114 K C -0.679 175.918 176.600 -0.006 0.000 0.946 114 K CA -0.898 55.385 56.287 -0.006 0.000 0.823 114 K CB 2.144 34.640 32.500 -0.008 0.000 1.109 114 K HN 0.404 nan 8.250 nan 0.000 0.427 115 V N 2.949 122.860 119.914 -0.006 0.000 2.780 115 V HA -0.047 4.073 4.120 -0.000 0.000 0.301 115 V C 1.164 177.254 176.094 -0.007 0.000 1.168 115 V CA 2.510 64.806 62.300 -0.005 0.000 1.305 115 V CB -0.376 31.443 31.823 -0.005 0.000 0.858 115 V HN 1.105 nan 8.190 nan 0.000 0.502 116 G N 4.069 112.866 108.800 -0.006 0.000 2.225 116 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.254 116 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.254 116 G C -0.064 174.832 174.900 -0.007 0.000 0.988 116 G CA 0.322 45.418 45.100 -0.008 0.000 0.625 116 G HN 1.006 nan 8.290 nan 0.000 0.527 117 L N -0.326 120.894 121.223 -0.005 0.000 2.330 117 L HA 0.585 4.925 4.340 -0.000 0.000 0.271 117 L C 1.789 178.659 176.870 0.001 0.000 1.013 117 L CA -1.047 53.791 54.840 -0.003 0.000 0.816 117 L CB 1.393 43.448 42.059 -0.006 0.000 1.287 117 L HN 0.064 nan 8.230 nan 0.000 0.435 118 R N 1.472 121.974 120.500 0.004 0.000 2.115 118 R HA -0.032 4.308 4.340 -0.000 0.000 0.230 118 R C -0.552 175.750 176.300 0.003 0.000 1.111 118 R CA 1.120 57.224 56.100 0.006 0.000 0.976 118 R CB 0.241 30.547 30.300 0.010 0.000 0.870 118 R HN 0.686 nan 8.270 nan 0.000 0.445 119 K N -2.864 117.537 120.400 0.002 0.000 2.372 119 K HA 0.318 4.638 4.320 -0.000 0.000 0.354 119 K C -0.294 176.305 176.600 -0.002 0.000 1.394 119 K CA 0.107 56.394 56.287 -0.000 0.000 1.138 119 K CB 0.552 33.052 32.500 0.001 0.000 1.399 119 K HN 0.006 nan 8.250 nan 0.000 0.480 120 A N 2.451 125.269 122.820 -0.003 0.000 1.738 120 A HA -0.355 3.965 4.320 -0.000 0.000 0.336 120 A C 1.289 178.869 177.584 -0.006 0.000 1.830 120 A CA 1.780 53.814 52.037 -0.005 0.000 1.071 120 A CB -1.262 17.735 19.000 -0.005 0.000 1.468 120 A HN 0.730 nan 8.150 nan 0.000 0.710 121 R N -0.448 120.050 120.500 -0.005 0.000 2.221 121 R HA 0.157 4.497 4.340 -0.000 0.000 0.195 121 R C 1.088 177.387 176.300 -0.002 0.000 0.956 121 R CA 0.564 56.661 56.100 -0.005 0.000 1.064 121 R CB -0.425 29.872 30.300 -0.004 0.000 1.049 121 R HN 0.684 nan 8.270 nan 0.000 0.534 122 R N 2.692 123.192 120.500 0.001 0.000 2.486 122 R HA -0.070 4.270 4.340 -0.000 0.000 0.303 122 R C -0.300 176.004 176.300 0.007 0.000 0.958 122 R CA 0.302 56.405 56.100 0.006 0.000 1.077 122 R CB 0.005 30.309 30.300 0.007 0.000 0.921 122 R HN -0.192 nan 8.270 nan 0.000 0.406 123 R N 6.264 126.772 120.500 0.012 0.000 2.312 123 R HA 0.409 4.749 4.340 -0.000 0.000 0.311 123 R C -2.133 174.187 176.300 0.033 0.000 1.004 123 R CA -2.166 53.943 56.100 0.014 0.000 0.902 123 R CB 0.839 31.145 30.300 0.009 0.000 1.073 123 R HN 0.542 nan 8.270 nan 0.000 0.457 124 P HA -0.075 nan 4.420 nan 0.000 0.259 124 P C -0.811 176.547 177.300 0.097 0.000 1.211 124 P CA 0.118 63.248 63.100 0.051 0.000 0.810 124 P CB 0.538 32.263 31.700 0.042 0.000 0.815 125 Q N 4.166 124.022 119.800 0.094 0.000 2.478 125 Q HA -0.072 4.268 4.340 -0.000 0.000 0.323 125 Q C -0.619 175.486 176.000 0.175 0.000 1.087 125 Q CA 0.434 56.312 55.803 0.126 0.000 1.056 125 Q CB -0.214 28.560 28.738 0.060 0.000 1.018 125 Q HN 0.488 nan 8.270 nan 0.000 0.387 126 F N 1.732 121.681 119.950 -0.001 0.000 2.450 126 F HA 0.581 5.108 4.527 -0.000 0.000 0.328 126 F C 0.230 176.029 175.800 -0.001 0.000 1.068 126 F CA -0.880 57.120 58.000 -0.001 0.000 1.007 126 F CB 0.581 39.581 39.000 -0.001 0.000 1.251 126 F HN 0.510 nan 8.300 nan 0.000 0.492 127 S N 1.221 116.701 115.700 -0.366 0.000 2.598 127 S HA 0.134 4.604 4.470 -0.000 0.000 0.256 127 S C 0.868 175.025 174.600 -0.737 0.000 1.350 127 S CA -0.157 57.795 58.200 -0.414 0.000 0.984 127 S CB 0.828 63.925 63.200 -0.172 0.000 0.930 127 S HN 0.846 nan 8.310 nan 0.000 0.577 128 K N 1.100 121.262 120.400 -0.397 0.000 1.975 128 K HA -0.047 4.273 4.320 -0.000 0.000 0.230 128 K C 0.910 177.328 176.600 -0.302 0.000 1.044 128 K CA 1.332 57.430 56.287 -0.315 0.000 1.022 128 K CB -0.452 31.952 32.500 -0.160 0.000 0.739 128 K HN 0.460 nan 8.250 nan 0.000 0.446 129 R N 0.000 120.409 120.500 -0.151 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 129 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535