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 2qbf_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 0.000 175.418 175.510 -0.153 0.000 1.280 3 N CA 0.000 52.984 53.050 -0.110 0.000 0.885 3 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 4 Q N -0.181 119.537 119.800 -0.137 0.000 2.249 4 Q HA 0.334 4.674 4.340 0.000 0.000 0.226 4 Q C -1.072 174.836 176.000 -0.154 0.000 0.983 4 Q CA -0.266 55.540 55.803 0.005 0.000 0.930 4 Q CB 0.998 29.774 28.738 0.065 0.000 1.193 4 Q HN 0.253 nan 8.270 nan 0.000 0.508 5 Y N 0.552 121.003 120.300 0.253 0.000 2.526 5 Y HA 0.189 4.739 4.550 0.000 0.000 0.328 5 Y C -0.760 175.300 175.900 0.266 0.000 0.995 5 Y CA -0.869 57.373 58.100 0.235 0.000 1.304 5 Y CB 0.444 39.012 38.460 0.181 0.000 1.096 5 Y HN 0.540 nan 8.280 nan 0.000 0.499 6 Y N 1.964 122.430 120.300 0.277 0.000 2.357 6 Y HA 0.625 5.175 4.550 0.000 0.000 0.340 6 Y C 0.388 176.263 175.900 -0.041 0.000 1.260 6 Y CA -0.125 58.015 58.100 0.067 0.000 1.425 6 Y CB 1.015 39.531 38.460 0.094 0.000 1.326 6 Y HN 0.636 nan 8.280 nan 0.000 0.580 7 G N 3.047 110.984 108.800 -1.439 0.000 2.711 7 G HA2 0.368 4.328 3.960 0.000 0.000 0.288 7 G HA3 0.368 4.328 3.960 0.000 0.000 0.288 7 G C -0.174 174.002 174.900 -1.208 0.000 1.451 7 G CA -0.218 44.275 45.100 -1.012 0.000 1.186 7 G HN 0.892 nan 8.290 nan 0.000 0.560 8 T N 0.610 114.705 114.554 -0.765 0.000 2.845 8 T HA 0.469 4.819 4.350 0.000 0.000 0.224 8 T C 1.435 175.965 174.700 -0.283 0.000 1.102 8 T CA 0.967 62.859 62.100 -0.348 0.000 1.937 8 T CB -0.773 68.053 68.868 -0.070 0.000 1.225 8 T HN 2.421 nan 8.240 nan 0.000 0.383 9 G N 1.994 110.652 108.800 -0.236 0.000 3.295 9 G HA2 0.154 4.114 3.960 0.000 0.000 0.686 9 G HA3 0.154 4.114 3.960 0.000 0.000 0.686 9 G C -0.446 174.502 174.900 0.079 0.000 0.958 9 G CA -0.272 44.743 45.100 -0.142 0.000 0.787 9 G HN 1.103 nan 8.290 nan 0.000 0.523 10 R N 1.010 121.659 120.500 0.248 0.000 2.728 10 R HA 0.873 5.213 4.340 0.000 0.000 0.274 10 R C -0.631 175.708 176.300 0.066 0.000 1.032 10 R CA -0.907 55.261 56.100 0.113 0.000 0.866 10 R CB 1.333 31.677 30.300 0.073 0.000 1.263 10 R HN 1.708 nan 8.270 nan 0.000 0.475 11 R N 0.469 120.978 120.500 0.016 0.000 2.725 11 R HA 0.301 4.641 4.340 0.000 0.000 0.254 11 R C -1.336 174.954 176.300 -0.017 0.000 1.076 11 R CA -1.107 54.979 56.100 -0.024 0.000 0.940 11 R CB 1.049 31.305 30.300 -0.073 0.000 1.260 11 R HN 0.777 nan 8.270 nan 0.000 0.466 12 K N 2.215 122.603 120.400 -0.019 0.000 3.150 12 K HA -0.225 4.095 4.320 0.000 0.000 0.267 12 K C -0.674 175.924 176.600 -0.003 0.000 1.028 12 K CA 1.227 57.505 56.287 -0.015 0.000 0.753 12 K CB -1.699 30.786 32.500 -0.025 0.000 1.288 12 K HN 1.418 nan 8.250 nan 0.000 0.473 13 S N -2.142 113.561 115.700 0.004 0.000 3.625 13 S HA -0.180 4.290 4.470 0.000 0.000 0.426 13 S C -0.414 174.198 174.600 0.019 0.000 0.884 13 S CA 0.732 58.940 58.200 0.012 0.000 1.322 13 S CB -1.223 61.983 63.200 0.010 0.000 0.905 13 S HN 0.415 nan 8.310 nan 0.000 0.586 14 S N 1.432 117.146 115.700 0.024 0.000 2.620 14 S HA 0.676 5.146 4.470 0.000 0.000 0.244 14 S C 0.143 174.765 174.600 0.037 0.000 1.192 14 S CA -0.143 58.077 58.200 0.034 0.000 1.148 14 S CB 1.358 64.580 63.200 0.035 0.000 1.106 14 S HN 1.537 nan 8.310 nan 0.000 0.474 15 A N 2.811 125.652 122.820 0.036 0.000 2.444 15 A HA 0.652 4.972 4.320 0.000 0.000 0.287 15 A C 0.498 178.094 177.584 0.021 0.000 1.195 15 A CA -0.199 51.858 52.037 0.033 0.000 0.858 15 A CB -0.314 18.706 19.000 0.034 0.000 1.117 15 A HN 0.892 nan 8.150 nan 0.000 0.521 16 A N 4.114 126.936 122.820 0.004 0.000 2.337 16 A HA 0.800 5.120 4.320 0.000 0.000 0.329 16 A C 0.139 177.667 177.584 -0.093 0.000 1.146 16 A CA -0.801 51.214 52.037 -0.035 0.000 0.800 16 A CB 0.884 19.866 19.000 -0.030 0.000 1.220 16 A HN 0.803 nan 8.150 nan 0.000 0.472 17 R N 1.821 122.235 120.500 -0.144 0.000 2.500 17 R HA 0.508 4.848 4.340 0.000 0.000 0.299 17 R C -1.519 174.523 176.300 -0.429 0.000 1.038 17 R CA -0.497 55.453 56.100 -0.251 0.000 0.903 17 R CB 1.842 32.123 30.300 -0.032 0.000 1.177 17 R HN 0.447 nan 8.270 nan 0.000 0.455 18 V N 3.179 122.726 119.914 -0.612 0.000 2.630 18 V HA 0.561 4.681 4.120 0.000 0.000 0.305 18 V C -0.667 175.089 176.094 -0.565 0.000 1.046 18 V CA -0.675 61.358 62.300 -0.444 0.000 0.934 18 V CB 1.585 33.240 31.823 -0.281 0.000 1.003 18 V HN 0.492 nan 8.190 nan 0.000 0.451 19 F N 3.220 123.212 119.950 0.071 0.000 2.577 19 F HA 0.549 5.076 4.527 0.000 0.000 0.344 19 F C -0.217 175.670 175.800 0.145 0.000 1.145 19 F CA -0.699 57.400 58.000 0.164 0.000 0.996 19 F CB 1.374 40.535 39.000 0.268 0.000 1.248 19 F HN 0.197 nan 8.300 nan 0.000 0.447 20 I N 4.242 125.010 120.570 0.329 0.000 2.452 20 I HA 0.184 4.354 4.170 0.000 0.000 0.287 20 I C -0.047 176.257 176.117 0.311 0.000 1.079 20 I CA 0.090 61.526 61.300 0.227 0.000 1.387 20 I CB 0.492 38.565 38.000 0.121 0.000 1.404 20 I HN 0.442 nan 8.210 nan 0.000 0.522 21 K N 9.022 129.533 120.400 0.184 0.000 2.482 21 K HA 0.555 4.875 4.320 0.000 0.000 0.251 21 K C -2.856 173.797 176.600 0.089 0.000 0.936 21 K CA -1.812 54.577 56.287 0.171 0.000 0.791 21 K CB 2.314 34.891 32.500 0.127 0.000 1.213 21 K HN 0.161 nan 8.250 nan 0.000 0.428 22 P HA 0.211 nan 4.420 nan 0.000 0.271 22 P C -0.431 176.894 177.300 0.042 0.000 1.218 22 P CA 0.409 63.547 63.100 0.064 0.000 0.780 22 P CB 0.879 32.652 31.700 0.122 0.000 0.901 23 G N 2.625 111.438 108.800 0.022 0.000 3.101 23 G HA2 -0.027 3.933 3.960 0.000 0.000 0.672 23 G HA3 -0.027 3.933 3.960 0.000 0.000 0.672 23 G C 0.351 175.256 174.900 0.008 0.000 1.331 23 G CA -0.141 44.970 45.100 0.018 0.000 0.925 23 G HN 0.822 nan 8.290 nan 0.000 0.596 24 N N 0.357 119.061 118.700 0.007 0.000 1.060 24 N HA -0.251 4.489 4.740 0.000 0.000 0.145 24 N C 1.277 176.787 175.510 -0.000 0.000 0.398 24 N CA 2.785 55.837 53.050 0.004 0.000 0.963 24 N CB -0.896 37.595 38.487 0.007 0.000 1.550 24 N HN 2.426 nan 8.380 nan 0.000 0.474 25 G N -0.330 108.473 108.800 0.005 0.000 5.569 25 G HA2 0.154 4.114 3.960 0.000 0.000 0.192 25 G HA3 0.154 4.114 3.960 0.000 0.000 0.192 25 G C -0.332 174.578 174.900 0.016 0.000 0.708 25 G CA -0.426 44.678 45.100 0.006 0.000 0.628 25 G HN 0.487 nan 8.290 nan 0.000 0.345 26 K N 0.675 121.088 120.400 0.022 0.000 2.380 26 K HA 0.377 4.697 4.320 0.000 0.000 0.267 26 K C -0.341 176.284 176.600 0.043 0.000 0.990 26 K CA 0.319 56.625 56.287 0.031 0.000 0.946 26 K CB 0.911 33.431 32.500 0.034 0.000 0.937 26 K HN 0.274 nan 8.250 nan 0.000 0.491 27 I N 2.295 122.890 120.570 0.042 0.000 2.534 27 I HA 0.157 4.327 4.170 0.000 0.000 0.286 27 I C -1.099 175.035 176.117 0.027 0.000 1.094 27 I CA -0.815 60.508 61.300 0.039 0.000 1.055 27 I CB 2.075 40.090 38.000 0.025 0.000 1.225 27 I HN 0.059 nan 8.210 nan 0.000 0.435 28 V N 7.165 127.103 119.914 0.040 0.000 2.525 28 V HA 0.516 4.636 4.120 0.000 0.000 0.299 28 V C -0.287 175.721 176.094 -0.143 0.000 1.034 28 V CA -0.382 61.917 62.300 -0.002 0.000 0.863 28 V CB 2.256 34.157 31.823 0.130 0.000 0.999 28 V HN 0.472 nan 8.190 nan 0.000 0.423 29 I N 3.610 124.017 120.570 -0.271 0.000 2.404 29 I HA 0.449 4.619 4.170 0.000 0.000 0.293 29 I C 0.826 176.600 176.117 -0.570 0.000 0.992 29 I CA -0.485 60.549 61.300 -0.443 0.000 1.149 29 I CB 1.394 39.084 38.000 -0.516 0.000 1.315 29 I HN 0.763 nan 8.210 nan 0.000 0.446 30 N N 4.934 123.342 118.700 -0.486 0.000 2.708 30 N HA -0.241 4.499 4.740 0.000 0.000 0.249 30 N C 0.105 175.464 175.510 -0.251 0.000 1.097 30 N CA 0.614 53.438 53.050 -0.377 0.000 0.710 30 N CB -0.498 37.701 38.487 -0.481 0.000 1.032 30 N HN 0.752 nan 8.380 nan 0.000 0.551 31 Q N -2.521 117.175 119.800 -0.172 0.000 2.506 31 Q HA -0.228 4.112 4.340 0.000 0.000 0.268 31 Q C -0.716 175.243 176.000 -0.068 0.000 1.002 31 Q CA 1.239 57.024 55.803 -0.030 0.000 1.052 31 Q CB -0.380 28.359 28.738 0.002 0.000 1.383 31 Q HN 0.531 nan 8.270 nan 0.000 0.537 32 R N -0.648 119.763 120.500 -0.148 0.000 2.831 32 R HA 0.563 4.903 4.340 0.000 0.000 0.266 32 R C -0.289 175.942 176.300 -0.114 0.000 1.051 32 R CA -0.140 55.885 56.100 -0.124 0.000 0.943 32 R CB 1.240 31.441 30.300 -0.164 0.000 1.228 32 R HN 0.171 nan 8.270 nan 0.000 0.467 33 S N 0.249 115.916 115.700 -0.055 0.000 2.603 33 S HA 0.054 4.524 4.470 0.000 0.000 0.268 33 S C 0.970 175.550 174.600 -0.034 0.000 1.317 33 S CA -0.620 57.563 58.200 -0.028 0.000 1.012 33 S CB 0.864 64.067 63.200 0.005 0.000 0.926 33 S HN 0.619 nan 8.310 nan 0.000 0.539 34 L N 0.811 122.026 121.223 -0.014 0.000 2.362 34 L HA 0.117 4.457 4.340 0.000 0.000 0.219 34 L C 1.816 178.728 176.870 0.071 0.000 1.134 34 L CA 1.770 56.615 54.840 0.009 0.000 0.807 34 L CB -0.929 41.148 42.059 0.030 0.000 0.927 34 L HN 0.809 nan 8.230 nan 0.000 0.447 35 E N -1.125 119.114 120.200 0.064 0.000 2.166 35 E HA -0.057 4.293 4.350 0.000 0.000 0.192 35 E C 1.997 178.651 176.600 0.090 0.000 0.967 35 E CA 0.410 56.859 56.400 0.082 0.000 0.840 35 E CB -0.162 29.572 29.700 0.057 0.000 0.795 35 E HN 0.359 nan 8.360 nan 0.000 0.470 36 Q N -1.087 118.758 119.800 0.075 0.000 2.515 36 Q HA -0.019 4.321 4.340 0.000 0.000 0.212 36 Q C 0.586 176.674 176.000 0.147 0.000 0.970 36 Q CA 0.745 56.598 55.803 0.083 0.000 0.941 36 Q CB 0.074 28.844 28.738 0.053 0.000 0.998 36 Q HN 0.299 nan 8.270 nan 0.000 0.518 37 Y N -1.977 118.282 120.300 -0.068 0.000 2.583 37 Y HA 0.246 4.796 4.550 0.000 0.000 0.270 37 Y C 0.320 176.267 175.900 0.079 0.000 1.113 37 Y CA 0.221 58.220 58.100 -0.167 0.000 1.307 37 Y CB 0.611 38.778 38.460 -0.488 0.000 1.369 37 Y HN -0.006 nan 8.280 nan 0.000 0.506 38 F N 0.754 120.758 119.950 0.090 0.000 2.850 38 F HA 0.383 4.910 4.527 0.000 0.000 0.329 38 F C 0.916 176.725 175.800 0.014 0.000 1.182 38 F CA -0.644 57.350 58.000 -0.009 0.000 1.270 38 F CB 0.218 39.219 39.000 0.003 0.000 0.979 38 F HN 0.056 nan 8.300 nan 0.000 0.506 39 G N 0.448 109.363 108.800 0.191 0.000 2.398 39 G HA2 0.290 4.250 3.960 0.000 0.000 0.246 39 G HA3 0.290 4.250 3.960 0.000 0.000 0.246 39 G C 0.641 175.590 174.900 0.081 0.000 1.289 39 G CA 0.018 45.188 45.100 0.115 0.000 0.869 39 G HN 0.609 nan 8.290 nan 0.000 0.543 40 R N 0.386 120.923 120.500 0.060 0.000 3.594 40 R HA -0.194 4.146 4.340 0.000 0.000 0.317 40 R C 0.718 177.031 176.300 0.022 0.000 0.681 40 R CA 2.049 58.171 56.100 0.036 0.000 1.656 40 R CB -1.249 29.068 30.300 0.028 0.000 1.720 40 R HN 0.737 nan 8.270 nan 0.000 0.480 41 E N 0.274 120.488 120.200 0.024 0.000 2.438 41 E HA -0.043 4.307 4.350 0.000 0.000 0.261 41 E C 0.888 177.469 176.600 -0.031 0.000 1.103 41 E CA 0.786 57.175 56.400 -0.018 0.000 0.959 41 E CB 0.406 30.079 29.700 -0.046 0.000 0.958 41 E HN 0.122 nan 8.360 nan 0.000 0.447 42 T N 0.825 115.341 114.554 -0.063 0.000 3.320 42 T HA -0.009 4.341 4.350 0.000 0.000 0.258 42 T C 1.099 175.749 174.700 -0.084 0.000 1.176 42 T CA 0.890 62.954 62.100 -0.060 0.000 1.037 42 T CB -0.308 68.520 68.868 -0.066 0.000 0.958 42 T HN 0.496 nan 8.240 nan 0.000 0.545 43 A N 1.995 124.747 122.820 -0.113 0.000 1.924 43 A HA 0.140 4.460 4.320 0.000 0.000 0.211 43 A C 2.222 179.827 177.584 0.035 0.000 1.198 43 A CA 0.690 52.637 52.037 -0.150 0.000 0.657 43 A CB -0.386 18.306 19.000 -0.513 0.000 0.852 43 A HN 0.665 nan 8.150 nan 0.000 0.454 44 R N 0.256 120.822 120.500 0.111 0.000 2.397 44 R HA -0.130 4.210 4.340 0.000 0.000 0.213 44 R C 1.288 177.637 176.300 0.082 0.000 1.102 44 R CA 1.570 57.754 56.100 0.139 0.000 1.040 44 R CB -0.511 29.866 30.300 0.127 0.000 0.844 44 R HN 0.510 nan 8.270 nan 0.000 0.478 45 M N 0.906 120.536 119.600 0.049 0.000 2.384 45 M HA -0.011 4.469 4.480 0.000 0.000 0.258 45 M C 2.503 178.828 176.300 0.042 0.000 1.130 45 M CA 1.196 56.520 55.300 0.040 0.000 1.187 45 M CB -1.461 31.153 32.600 0.024 0.000 1.307 45 M HN 0.111 nan 8.290 nan 0.000 0.468 46 V N 1.276 121.196 119.914 0.011 0.000 2.282 46 V HA -0.199 3.921 4.120 0.000 0.000 0.249 46 V C 2.729 178.818 176.094 -0.008 0.000 1.057 46 V CA 2.409 64.693 62.300 -0.027 0.000 1.032 46 V CB -2.206 29.564 31.823 -0.089 0.000 0.645 46 V HN 0.347 nan 8.190 nan 0.000 0.447 47 V N 0.704 120.640 119.914 0.037 0.000 2.278 47 V HA -0.317 3.803 4.120 0.000 0.000 0.251 47 V C 2.668 178.796 176.094 0.058 0.000 1.062 47 V CA 2.683 65.018 62.300 0.058 0.000 1.038 47 V CB -1.380 30.510 31.823 0.112 0.000 0.646 47 V HN 0.563 nan 8.190 nan 0.000 0.447 48 R N -0.248 120.293 120.500 0.068 0.000 2.297 48 R HA 0.109 4.449 4.340 0.000 0.000 0.197 48 R C 2.335 178.696 176.300 0.103 0.000 0.943 48 R CA 0.534 56.676 56.100 0.070 0.000 1.038 48 R CB -0.350 29.984 30.300 0.057 0.000 0.957 48 R HN 0.633 nan 8.270 nan 0.000 0.484 49 Q N 1.443 121.326 119.800 0.139 0.000 2.029 49 Q HA -0.163 4.177 4.340 0.000 0.000 0.209 49 Q C -0.668 175.533 176.000 0.336 0.000 0.999 49 Q CA 2.188 58.144 55.803 0.255 0.000 0.857 49 Q CB -0.603 28.344 28.738 0.349 0.000 0.926 49 Q HN 0.238 nan 8.270 nan 0.000 0.415 50 P HA -0.180 nan 4.420 nan 0.000 0.216 50 P C 1.183 178.546 177.300 0.104 0.000 1.153 50 P CA 1.330 64.621 63.100 0.318 0.000 0.848 50 P CB -0.087 31.830 31.700 0.361 0.000 0.787 51 L N 0.206 121.479 121.223 0.083 0.000 2.005 51 L HA -0.101 4.239 4.340 0.000 0.000 0.207 51 L C 2.441 179.320 176.870 0.015 0.000 1.072 51 L CA 1.486 56.340 54.840 0.024 0.000 0.744 51 L CB -1.220 40.851 42.059 0.019 0.000 0.895 51 L HN -0.072 nan 8.230 nan 0.000 0.433 52 E N 0.256 120.478 120.200 0.036 0.000 2.533 52 E HA -0.126 4.224 4.350 0.000 0.000 0.201 52 E C 1.772 178.377 176.600 0.008 0.000 1.097 52 E CA 0.449 56.863 56.400 0.024 0.000 0.887 52 E CB 0.154 29.877 29.700 0.038 0.000 0.855 52 E HN 0.388 nan 8.360 nan 0.000 0.540 53 L N 0.277 121.497 121.223 -0.005 0.000 2.515 53 L HA 0.029 4.369 4.340 0.000 0.000 0.223 53 L C 1.387 178.229 176.870 -0.047 0.000 1.079 53 L CA 0.798 55.610 54.840 -0.047 0.000 0.857 53 L CB 0.621 42.613 42.059 -0.111 0.000 1.050 53 L HN -0.044 nan 8.230 nan 0.000 0.476 54 V N -3.409 116.484 119.914 -0.034 0.000 3.111 54 V HA 0.412 4.532 4.120 0.000 0.000 0.343 54 V C -0.966 175.111 176.094 -0.029 0.000 1.417 54 V CA -0.819 61.462 62.300 -0.032 0.000 1.142 54 V CB 0.208 32.010 31.823 -0.034 0.000 1.114 54 V HN 0.291 nan 8.190 nan 0.000 0.520 55 D N 1.074 121.459 120.400 -0.025 0.000 5.036 55 D HA -0.096 4.544 4.640 0.000 0.000 0.231 55 D C -0.654 175.623 176.300 -0.039 0.000 1.396 55 D CA 1.407 55.393 54.000 -0.023 0.000 1.180 55 D CB -0.411 40.380 40.800 -0.016 0.000 0.614 55 D HN 0.750 nan 8.370 nan 0.000 0.300 56 M N -0.395 119.187 119.600 -0.030 0.000 2.846 56 M HA 0.659 5.139 4.480 0.000 0.000 0.282 56 M C 0.625 176.913 176.300 -0.021 0.000 1.266 56 M CA -0.241 55.035 55.300 -0.040 0.000 0.766 56 M CB 1.844 34.421 32.600 -0.039 0.000 1.739 56 M HN 0.319 nan 8.290 nan 0.000 0.442 57 V N -1.292 118.611 119.914 -0.019 0.000 1.160 57 V HA -0.256 3.864 4.120 0.000 0.000 0.052 57 V C 0.211 176.302 176.094 -0.006 0.000 2.172 57 V CA 2.074 64.371 62.300 -0.006 0.000 3.045 57 V CB -2.150 29.675 31.823 0.003 0.000 1.429 57 V HN 0.969 nan 8.190 nan 0.000 1.021 58 E N -1.175 119.018 120.200 -0.011 0.000 2.995 58 E HA 0.388 4.738 4.350 0.000 0.000 0.203 58 E C 0.835 177.428 176.600 -0.012 0.000 0.980 58 E CA -0.135 56.261 56.400 -0.007 0.000 1.172 58 E CB 1.141 30.839 29.700 -0.003 0.000 1.088 58 E HN 0.634 nan 8.360 nan 0.000 0.463 59 K N 0.326 120.711 120.400 -0.025 0.000 2.706 59 K HA 0.192 4.512 4.320 0.000 0.000 0.179 59 K C 0.137 176.703 176.600 -0.056 0.000 1.768 59 K CA 0.471 56.735 56.287 -0.039 0.000 1.281 59 K CB 1.082 33.539 32.500 -0.070 0.000 1.819 59 K HN 0.214 nan 8.250 nan 0.000 0.602 60 L N -0.972 120.214 121.223 -0.062 0.000 3.119 60 L HA 0.539 4.879 4.340 0.000 0.000 0.283 60 L C -2.282 174.572 176.870 -0.027 0.000 1.028 60 L CA -1.128 53.681 54.840 -0.052 0.000 0.975 60 L CB 1.273 43.258 42.059 -0.123 0.000 1.543 60 L HN -0.138 nan 8.230 nan 0.000 0.390 61 D N 0.386 120.788 120.400 0.003 0.000 2.533 61 D HA 0.846 5.486 4.640 0.000 0.000 0.247 61 D C -1.056 175.281 176.300 0.062 0.000 1.056 61 D CA -0.531 53.487 54.000 0.029 0.000 1.054 61 D CB 1.649 42.474 40.800 0.041 0.000 1.400 61 D HN 0.437 nan 8.370 nan 0.000 0.533 62 L N -0.723 120.553 121.223 0.090 0.000 2.303 62 L HA 0.507 4.848 4.340 0.000 0.000 0.256 62 L C -1.421 175.589 176.870 0.232 0.000 1.034 62 L CA -0.851 54.073 54.840 0.140 0.000 0.832 62 L CB 1.356 43.459 42.059 0.073 0.000 1.403 62 L HN 0.678 nan 8.230 nan 0.000 0.419 63 Y N 1.664 122.047 120.300 0.137 0.000 2.563 63 Y HA 0.550 5.100 4.550 0.000 0.000 0.351 63 Y C -0.662 175.344 175.900 0.178 0.000 1.087 63 Y CA -0.810 57.385 58.100 0.158 0.000 1.272 63 Y CB 0.413 38.998 38.460 0.208 0.000 1.095 63 Y HN 0.404 nan 8.280 nan 0.000 0.620 64 I N 3.031 123.475 120.570 -0.209 0.000 2.779 64 I HA 0.335 4.505 4.170 0.000 0.000 0.285 64 I C 0.469 176.323 176.117 -0.438 0.000 1.134 64 I CA 0.463 61.599 61.300 -0.273 0.000 1.398 64 I CB 1.097 38.984 38.000 -0.189 0.000 1.404 64 I HN 0.539 nan 8.210 nan 0.000 0.587 65 T N 3.990 118.367 114.554 -0.295 0.000 3.631 65 T HA 0.242 4.592 4.350 0.000 0.000 0.256 65 T C -0.572 174.055 174.700 -0.120 0.000 1.187 65 T CA -0.267 61.692 62.100 -0.236 0.000 1.667 65 T CB 0.320 69.102 68.868 -0.144 0.000 0.804 65 T HN 0.379 nan 8.240 nan 0.000 0.639 66 V N 2.704 122.553 119.914 -0.109 0.000 2.716 66 V HA 0.887 5.007 4.120 0.000 0.000 0.304 66 V C -0.785 175.318 176.094 0.015 0.000 1.053 66 V CA -0.347 61.937 62.300 -0.026 0.000 0.984 66 V CB 1.384 33.218 31.823 0.018 0.000 1.021 66 V HN 0.772 nan 8.190 nan 0.000 0.467 67 K N 3.924 124.348 120.400 0.040 0.000 2.568 67 K HA 0.741 5.061 4.320 0.000 0.000 0.273 67 K C -0.515 176.118 176.600 0.055 0.000 0.951 67 K CA -0.259 56.062 56.287 0.056 0.000 0.854 67 K CB 1.671 34.193 32.500 0.037 0.000 1.424 67 K HN 1.936 nan 8.250 nan 0.000 0.427 68 G N 0.319 109.154 108.800 0.058 0.000 3.019 68 G HA2 0.343 4.303 3.960 0.000 0.000 0.686 68 G HA3 0.343 4.303 3.960 0.000 0.000 0.686 68 G C 0.310 175.238 174.900 0.046 0.000 1.056 68 G CA -0.160 44.967 45.100 0.045 0.000 0.774 68 G HN 1.899 nan 8.290 nan 0.000 0.583 69 G N 0.296 109.117 108.800 0.035 0.000 2.384 69 G HA2 0.618 4.578 3.960 0.000 0.000 0.200 69 G HA3 0.618 4.578 3.960 0.000 0.000 0.200 69 G C 0.827 175.739 174.900 0.020 0.000 1.205 69 G CA 0.903 46.017 45.100 0.024 0.000 1.116 69 G HN 2.813 nan 8.290 nan 0.000 0.547 70 G N -1.894 106.911 108.800 0.007 0.000 2.866 70 G HA2 0.694 4.654 3.960 0.000 0.000 0.289 70 G HA3 0.694 4.654 3.960 0.000 0.000 0.289 70 G C 0.863 175.737 174.900 -0.045 0.000 1.396 70 G CA 0.281 45.371 45.100 -0.016 0.000 0.848 70 G HN 0.932 nan 8.290 nan 0.000 0.515 71 I N 1.042 121.542 120.570 -0.117 0.000 2.065 71 I HA -0.273 3.897 4.170 0.000 0.000 0.236 71 I C 3.205 179.111 176.117 -0.352 0.000 1.028 71 I CA 2.824 63.940 61.300 -0.307 0.000 1.299 71 I CB -0.659 37.136 38.000 -0.342 0.000 1.015 71 I HN 0.555 nan 8.210 nan 0.000 0.396 72 S N 0.271 115.821 115.700 -0.250 0.000 2.400 72 S HA -0.147 4.323 4.470 0.000 0.000 0.232 72 S C 2.171 176.694 174.600 -0.129 0.000 1.025 72 S CA 1.044 59.124 58.200 -0.200 0.000 0.993 72 S CB -1.670 61.444 63.200 -0.143 0.000 0.808 72 S HN 0.545 nan 8.310 nan 0.000 0.478 73 G N 1.411 110.161 108.800 -0.084 0.000 2.524 73 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 73 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 73 G C 1.426 176.334 174.900 0.014 0.000 1.239 73 G CA 0.985 46.066 45.100 -0.031 0.000 0.798 73 G HN 0.466 nan 8.290 nan 0.000 0.557 74 Q N 0.526 120.375 119.800 0.082 0.000 2.082 74 Q HA -0.128 4.212 4.340 0.000 0.000 0.211 74 Q C 2.911 179.037 176.000 0.210 0.000 1.002 74 Q CA 2.284 58.212 55.803 0.208 0.000 0.868 74 Q CB -0.768 28.245 28.738 0.459 0.000 0.931 74 Q HN 0.467 nan 8.270 nan 0.000 0.414 75 A N -0.084 122.831 122.820 0.157 0.000 1.849 75 A HA -0.200 4.120 4.320 0.000 0.000 0.217 75 A C 2.330 179.917 177.584 0.006 0.000 1.202 75 A CA 2.113 54.202 52.037 0.087 0.000 0.629 75 A CB -1.620 17.285 19.000 -0.159 0.000 0.834 75 A HN 0.528 nan 8.150 nan 0.000 0.447 76 G N -0.986 107.780 108.800 -0.057 0.000 2.442 76 G HA2 -0.012 3.948 3.960 0.000 0.000 0.219 76 G HA3 -0.012 3.948 3.960 0.000 0.000 0.219 76 G C 1.705 176.574 174.900 -0.053 0.000 1.141 76 G CA 1.697 46.741 45.100 -0.093 0.000 0.763 76 G HN 0.890 nan 8.290 nan 0.000 0.554 77 A N 0.828 123.648 122.820 -0.001 0.000 1.855 77 A HA 0.080 4.400 4.320 0.000 0.000 0.215 77 A C 2.402 180.011 177.584 0.042 0.000 1.191 77 A CA 1.250 53.310 52.037 0.037 0.000 0.613 77 A CB -0.374 18.652 19.000 0.043 0.000 0.829 77 A HN 0.351 nan 8.150 nan 0.000 0.442 78 I N -0.882 119.709 120.570 0.035 0.000 2.127 78 I HA -0.298 3.872 4.170 0.000 0.000 0.241 78 I C 2.730 178.840 176.117 -0.012 0.000 1.075 78 I CA 1.841 63.146 61.300 0.007 0.000 1.334 78 I CB -0.393 37.636 38.000 0.049 0.000 1.040 78 I HN 0.369 nan 8.210 nan 0.000 0.405 79 R N -0.070 120.419 120.500 -0.020 0.000 2.139 79 R HA -0.278 4.062 4.340 0.000 0.000 0.243 79 R C 2.446 178.734 176.300 -0.021 0.000 1.145 79 R CA 1.881 57.941 56.100 -0.067 0.000 0.976 79 R CB -0.343 29.827 30.300 -0.216 0.000 0.866 79 R HN 0.416 nan 8.270 nan 0.000 0.449 80 H N -0.702 118.294 119.070 -0.122 0.000 2.333 80 H HA 0.035 4.591 4.556 0.000 0.000 0.302 80 H C 1.829 177.112 175.328 -0.075 0.000 1.075 80 H CA 1.910 57.906 56.048 -0.087 0.000 1.348 80 H CB -0.650 29.065 29.762 -0.079 0.000 1.393 80 H HN 0.310 nan 8.280 nan 0.000 0.509 81 G N 0.793 109.508 108.800 -0.141 0.000 2.459 81 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 81 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 81 G C 1.909 176.676 174.900 -0.220 0.000 1.183 81 G CA 1.184 46.119 45.100 -0.274 0.000 0.776 81 G HN 0.449 nan 8.290 nan 0.000 0.552 82 I N 0.291 120.786 120.570 -0.125 0.000 2.069 82 I HA -0.241 3.929 4.170 0.000 0.000 0.237 82 I C 2.977 179.072 176.117 -0.037 0.000 1.053 82 I CA 1.872 63.129 61.300 -0.072 0.000 1.311 82 I CB -0.720 37.268 38.000 -0.019 0.000 1.030 82 I HN 0.233 nan 8.210 nan 0.000 0.398 83 T N 0.563 115.134 114.554 0.028 0.000 2.778 83 T HA -0.193 4.157 4.350 0.000 0.000 0.269 83 T C 2.077 176.786 174.700 0.015 0.000 1.050 83 T CA 1.456 63.607 62.100 0.085 0.000 1.137 83 T CB -0.137 68.879 68.868 0.246 0.000 0.860 83 T HN 0.201 nan 8.240 nan 0.000 0.468 84 R N 0.241 120.692 120.500 -0.082 0.000 2.066 84 R HA 0.074 4.414 4.340 0.000 0.000 0.232 84 R C 2.738 178.993 176.300 -0.074 0.000 1.131 84 R CA 1.400 57.421 56.100 -0.133 0.000 0.955 84 R CB -0.776 29.338 30.300 -0.311 0.000 0.851 84 R HN 0.475 nan 8.270 nan 0.000 0.432 85 A N 0.877 123.641 122.820 -0.094 0.000 1.968 85 A HA -0.093 4.227 4.320 0.000 0.000 0.217 85 A C 2.044 179.653 177.584 0.041 0.000 1.169 85 A CA 0.724 52.752 52.037 -0.014 0.000 0.638 85 A CB -0.321 18.649 19.000 -0.050 0.000 0.812 85 A HN 0.118 nan 8.150 nan 0.000 0.446 86 L N -0.431 120.790 121.223 -0.004 0.000 2.189 86 L HA -0.225 4.115 4.340 0.000 0.000 0.214 86 L C 2.549 179.447 176.870 0.046 0.000 1.097 86 L CA 1.923 56.755 54.840 -0.013 0.000 0.764 86 L CB -0.597 41.453 42.059 -0.015 0.000 0.900 86 L HN 0.577 nan 8.230 nan 0.000 0.436 87 M N -0.669 118.964 119.600 0.055 0.000 2.132 87 M HA -0.205 4.275 4.480 0.000 0.000 0.263 87 M C 1.973 178.337 176.300 0.107 0.000 1.065 87 M CA 1.735 57.077 55.300 0.070 0.000 1.122 87 M CB -0.499 32.134 32.600 0.055 0.000 1.365 87 M HN 0.340 nan 8.290 nan 0.000 0.411 88 E N -0.737 119.564 120.200 0.167 0.000 2.130 88 E HA -0.273 4.077 4.350 0.000 0.000 0.196 88 E C 1.836 178.624 176.600 0.313 0.000 0.998 88 E CA 1.873 58.454 56.400 0.301 0.000 0.806 88 E CB -0.603 29.402 29.700 0.507 0.000 0.738 88 E HN 0.706 nan 8.360 nan 0.000 0.459 89 Y N 0.843 121.054 120.300 -0.148 0.000 2.373 89 Y HA -0.097 4.453 4.550 0.000 0.000 0.293 89 Y C 0.096 175.907 175.900 -0.150 0.000 1.129 89 Y CA 1.164 58.971 58.100 -0.489 0.000 1.226 89 Y CB 0.720 38.738 38.460 -0.736 0.000 1.000 89 Y HN -0.160 nan 8.280 nan 0.000 0.549 90 D N -0.328 120.088 120.400 0.026 0.000 2.349 90 D HA 0.026 4.666 4.640 0.000 0.000 0.224 90 D C 0.169 176.490 176.300 0.036 0.000 1.323 90 D CA -0.125 53.870 54.000 -0.007 0.000 0.917 90 D CB 0.039 40.860 40.800 0.035 0.000 1.524 90 D HN 0.060 nan 8.370 nan 0.000 0.505 91 E N 1.003 121.220 120.200 0.028 0.000 2.333 91 E HA -0.160 4.190 4.350 0.000 0.000 0.200 91 E C 1.224 177.838 176.600 0.023 0.000 1.010 91 E CA 0.683 57.103 56.400 0.032 0.000 0.841 91 E CB 0.333 30.051 29.700 0.030 0.000 0.757 91 E HN 0.425 nan 8.360 nan 0.000 0.508 92 S N 0.334 116.044 115.700 0.016 0.000 2.335 92 S HA -0.152 4.318 4.470 0.000 0.000 0.217 92 S C 1.994 176.601 174.600 0.012 0.000 1.032 92 S CA 1.181 59.388 58.200 0.011 0.000 0.985 92 S CB -0.178 63.025 63.200 0.004 0.000 0.896 92 S HN 0.268 nan 8.310 nan 0.000 0.445 93 L N 1.184 122.418 121.223 0.019 0.000 2.450 93 L HA 0.077 4.417 4.340 0.000 0.000 0.225 93 L C 2.193 179.066 176.870 0.003 0.000 1.145 93 L CA 1.232 56.079 54.840 0.011 0.000 0.801 93 L CB -1.103 40.969 42.059 0.023 0.000 0.924 93 L HN 0.115 nan 8.230 nan 0.000 0.447 94 R N 0.461 120.970 120.500 0.014 0.000 2.094 94 R HA -0.200 4.140 4.340 0.000 0.000 0.239 94 R C 2.536 178.839 176.300 0.005 0.000 1.137 94 R CA 1.659 57.769 56.100 0.017 0.000 0.943 94 R CB -1.061 29.255 30.300 0.026 0.000 0.850 94 R HN 0.636 nan 8.270 nan 0.000 0.433 95 S N 0.657 116.358 115.700 0.002 0.000 2.381 95 S HA -0.199 4.271 4.470 0.000 0.000 0.230 95 S C 1.772 176.359 174.600 -0.022 0.000 1.052 95 S CA 1.552 59.749 58.200 -0.005 0.000 1.068 95 S CB -0.064 63.133 63.200 -0.005 0.000 0.918 95 S HN 0.253 nan 8.310 nan 0.000 0.448 96 E N 0.619 120.798 120.200 -0.035 0.000 2.152 96 E HA 0.011 4.361 4.350 0.000 0.000 0.192 96 E C 2.082 178.615 176.600 -0.111 0.000 0.983 96 E CA 0.653 57.014 56.400 -0.066 0.000 0.818 96 E CB -0.363 29.298 29.700 -0.065 0.000 0.758 96 E HN 0.569 nan 8.360 nan 0.000 0.467 97 L N 0.120 121.289 121.223 -0.091 0.000 2.093 97 L HA -0.110 4.230 4.340 0.000 0.000 0.208 97 L C 2.718 179.541 176.870 -0.078 0.000 1.085 97 L CA 1.076 55.840 54.840 -0.126 0.000 0.755 97 L CB -0.314 41.737 42.059 -0.013 0.000 0.904 97 L HN 0.025 nan 8.230 nan 0.000 0.435 98 R N 1.097 121.588 120.500 -0.015 0.000 2.081 98 R HA -0.211 4.129 4.340 0.000 0.000 0.235 98 R C 2.368 178.664 176.300 -0.005 0.000 1.131 98 R CA 1.617 57.729 56.100 0.020 0.000 0.960 98 R CB -0.190 30.124 30.300 0.023 0.000 0.856 98 R HN 0.205 nan 8.270 nan 0.000 0.436 99 K N -0.062 120.313 120.400 -0.041 0.000 2.281 99 K HA -0.116 4.204 4.320 0.000 0.000 0.203 99 K C 1.344 177.905 176.600 -0.066 0.000 1.046 99 K CA 1.577 57.837 56.287 -0.046 0.000 0.938 99 K CB -0.098 32.367 32.500 -0.057 0.000 0.737 99 K HN 0.300 nan 8.250 nan 0.000 0.458 100 A N 0.393 123.128 122.820 -0.142 0.000 2.275 100 A HA 0.247 4.567 4.320 0.000 0.000 0.212 100 A C 1.205 178.841 177.584 0.088 0.000 1.201 100 A CA 0.579 52.492 52.037 -0.207 0.000 0.843 100 A CB -0.210 18.326 19.000 -0.773 0.000 0.873 100 A HN 0.537 nan 8.150 nan 0.000 0.492 101 G N -1.423 107.458 108.800 0.135 0.000 2.198 101 G HA2 -0.296 3.664 3.960 0.000 0.000 0.257 101 G HA3 -0.296 3.664 3.960 0.000 0.000 0.257 101 G C 0.419 175.561 174.900 0.403 0.000 1.042 101 G CA 0.560 45.789 45.100 0.215 0.000 0.791 101 G HN 0.499 nan 8.290 nan 0.000 0.502 102 F N -0.688 119.270 119.950 0.014 0.000 2.383 102 F HA 0.038 4.565 4.527 0.000 0.000 0.287 102 F C 2.696 178.557 175.800 0.102 0.000 1.069 102 F CA 0.600 58.624 58.000 0.040 0.000 1.402 102 F CB -0.128 38.901 39.000 0.048 0.000 1.116 102 F HN 0.239 nan 8.300 nan 0.000 0.549 103 V N -0.765 119.330 119.914 0.301 0.000 2.380 103 V HA -0.194 3.926 4.120 0.000 0.000 0.251 103 V C 1.325 177.572 176.094 0.255 0.000 1.063 103 V CA 1.466 63.916 62.300 0.249 0.000 1.055 103 V CB -1.927 29.983 31.823 0.146 0.000 0.657 103 V HN 0.393 nan 8.190 nan 0.000 0.455 104 T N -0.204 114.422 114.554 0.119 0.000 2.748 104 T HA 0.287 4.637 4.350 0.000 0.000 0.304 104 T C 0.127 174.710 174.700 -0.196 0.000 1.041 104 T CA -0.521 61.591 62.100 0.020 0.000 1.033 104 T CB 1.023 69.893 68.868 0.003 0.000 0.995 104 T HN 0.592 nan 8.240 nan 0.000 0.536 105 R N 1.175 121.561 120.500 -0.189 0.000 2.480 105 R HA 0.220 4.560 4.340 0.000 0.000 0.306 105 R C -1.274 174.921 176.300 -0.176 0.000 0.958 105 R CA -0.635 55.269 56.100 -0.328 0.000 0.861 105 R CB 1.238 31.467 30.300 -0.119 0.000 1.171 105 R HN 0.743 nan 8.270 nan 0.000 0.445 106 D N 3.640 123.926 120.400 -0.190 0.000 2.385 106 D HA 0.069 4.709 4.640 0.000 0.000 0.260 106 D C 1.028 177.285 176.300 -0.072 0.000 1.326 106 D CA 0.253 54.187 54.000 -0.111 0.000 1.023 106 D CB 0.870 41.604 40.800 -0.110 0.000 1.083 106 D HN 0.585 nan 8.370 nan 0.000 0.517 107 A N 4.521 127.311 122.820 -0.050 0.000 2.076 107 A HA -0.169 4.151 4.320 0.000 0.000 0.220 107 A C 1.347 178.915 177.584 -0.026 0.000 1.160 107 A CA 0.595 52.614 52.037 -0.029 0.000 0.653 107 A CB -0.102 18.887 19.000 -0.018 0.000 0.801 107 A HN 0.462 nan 8.150 nan 0.000 0.455 108 R N 0.218 120.699 120.500 -0.031 0.000 2.500 108 R HA 0.057 4.397 4.340 0.000 0.000 0.281 108 R C -0.217 176.069 176.300 -0.024 0.000 0.953 108 R CA 0.736 56.820 56.100 -0.027 0.000 1.108 108 R CB 0.066 30.346 30.300 -0.032 0.000 0.901 108 R HN 0.420 nan 8.270 nan 0.000 0.410 109 Q N 1.309 121.098 119.800 -0.018 0.000 2.472 109 Q HA 0.179 4.519 4.340 0.000 0.000 0.281 109 Q C -1.186 174.807 176.000 -0.012 0.000 0.997 109 Q CA -0.712 55.082 55.803 -0.015 0.000 0.828 109 Q CB 2.260 30.991 28.738 -0.010 0.000 1.443 109 Q HN 0.360 nan 8.270 nan 0.000 0.390 110 V N 2.368 122.275 119.914 -0.011 0.000 2.720 110 V HA -0.093 4.027 4.120 0.000 0.000 0.307 110 V C 0.676 176.766 176.094 -0.007 0.000 1.071 110 V CA 0.870 63.165 62.300 -0.010 0.000 1.199 110 V CB 0.202 32.020 31.823 -0.008 0.000 0.900 110 V HN 0.580 nan 8.190 nan 0.000 0.494 111 E N 3.699 123.895 120.200 -0.006 0.000 2.301 111 E HA 0.293 4.643 4.350 0.000 0.000 0.275 111 E C 0.216 176.815 176.600 -0.003 0.000 1.030 111 E CA -0.678 55.720 56.400 -0.004 0.000 0.852 111 E CB 0.849 30.547 29.700 -0.004 0.000 1.060 111 E HN 0.686 nan 8.360 nan 0.000 0.401 112 R N 2.138 122.637 120.500 -0.002 0.000 2.590 112 R HA 0.122 4.462 4.340 0.000 0.000 0.274 112 R C -0.010 176.290 176.300 -0.000 0.000 1.061 112 R CA -0.347 55.753 56.100 -0.001 0.000 1.081 112 R CB 0.638 30.938 30.300 -0.000 0.000 0.984 112 R HN 0.210 nan 8.270 nan 0.000 0.448 113 K N 2.575 122.975 120.400 0.000 0.000 2.339 113 K HA 0.074 4.395 4.320 0.000 0.000 0.286 113 K C -0.847 175.754 176.600 0.001 0.000 1.050 113 K CA -0.377 55.911 56.287 0.001 0.000 0.956 113 K CB 0.643 33.143 32.500 0.001 0.000 0.990 113 K HN 0.485 nan 8.250 nan 0.000 0.475 114 K N 1.881 122.282 120.400 0.001 0.000 2.095 114 K HA 0.227 4.547 4.320 0.000 0.000 0.252 114 K C -0.471 176.130 176.600 0.002 0.000 0.977 114 K CA -0.711 55.577 56.287 0.001 0.000 0.900 114 K CB 1.613 34.114 32.500 0.001 0.000 1.060 114 K HN 0.343 nan 8.250 nan 0.000 0.449 115 V N 1.319 121.233 119.914 0.001 0.000 3.051 115 V HA 0.333 4.453 4.120 0.000 0.000 0.306 115 V C 1.255 177.349 176.094 0.001 0.000 1.083 115 V CA 1.775 64.076 62.300 0.001 0.000 1.104 115 V CB 0.534 32.357 31.823 -0.001 0.000 1.027 115 V HN 0.946 nan 8.190 nan 0.000 0.483 116 G N 3.928 112.729 108.800 0.002 0.000 2.550 116 G HA2 -0.257 3.703 3.960 0.000 0.000 0.233 116 G HA3 -0.257 3.703 3.960 0.000 0.000 0.233 116 G C 0.305 175.209 174.900 0.007 0.000 1.170 116 G CA 0.525 45.626 45.100 0.002 0.000 0.693 116 G HN 0.784 nan 8.290 nan 0.000 0.512 117 L N -0.707 120.520 121.223 0.007 0.000 2.598 117 L HA 0.569 4.909 4.340 0.000 0.000 0.202 117 L C 2.075 178.952 176.870 0.012 0.000 1.190 117 L CA 0.127 54.974 54.840 0.011 0.000 0.869 117 L CB 0.253 42.317 42.059 0.009 0.000 1.529 117 L HN 0.254 nan 8.230 nan 0.000 0.520 118 R N -0.413 120.094 120.500 0.012 0.000 2.556 118 R HA 0.163 4.503 4.340 0.000 0.000 0.276 118 R C 0.096 176.400 176.300 0.006 0.000 0.931 118 R CA 0.208 56.314 56.100 0.010 0.000 1.061 118 R CB 0.750 31.057 30.300 0.012 0.000 1.432 118 R HN 0.498 nan 8.270 nan 0.000 0.547 119 K N -0.171 120.233 120.400 0.006 0.000 3.529 119 K HA 0.127 4.447 4.320 0.000 0.000 0.163 119 K C -0.501 176.101 176.600 0.002 0.000 1.066 119 K CA 0.683 56.972 56.287 0.003 0.000 0.748 119 K CB 0.465 32.966 32.500 0.002 0.000 0.839 119 K HN 0.121 nan 8.250 nan 0.000 0.503 120 A N 0.563 123.384 122.820 0.003 0.000 3.768 120 A HA -0.281 4.039 4.320 0.000 0.000 0.270 120 A C 1.111 178.697 177.584 0.003 0.000 1.019 120 A CA 2.024 54.062 52.037 0.002 0.000 1.058 120 A CB -0.732 18.268 19.000 -0.000 0.000 1.085 120 A HN 0.627 nan 8.150 nan 0.000 0.857 121 R N -2.461 118.042 120.500 0.005 0.000 3.730 121 R HA 0.114 4.454 4.340 0.000 0.000 0.089 121 R C 0.801 177.107 176.300 0.011 0.000 0.744 121 R CA 0.287 56.391 56.100 0.007 0.000 1.870 121 R CB -0.105 30.197 30.300 0.004 0.000 1.596 121 R HN 0.579 nan 8.270 nan 0.000 0.447 122 R N 4.338 124.844 120.500 0.010 0.000 2.404 122 R HA 0.057 4.397 4.340 0.000 0.000 0.315 122 R C -0.283 176.028 176.300 0.020 0.000 1.032 122 R CA 0.154 56.263 56.100 0.014 0.000 0.992 122 R CB 0.354 30.660 30.300 0.009 0.000 0.959 122 R HN 0.084 nan 8.270 nan 0.000 0.428 123 R N 5.438 125.956 120.500 0.030 0.000 2.460 123 R HA 0.481 4.821 4.340 0.000 0.000 0.303 123 R C -2.370 173.962 176.300 0.053 0.000 0.968 123 R CA -2.031 54.093 56.100 0.040 0.000 0.889 123 R CB 1.066 31.394 30.300 0.047 0.000 1.123 123 R HN 0.437 nan 8.270 nan 0.000 0.455 124 P HA -0.094 nan 4.420 nan 0.000 0.265 124 P C -0.760 176.597 177.300 0.094 0.000 1.187 124 P CA 0.069 63.203 63.100 0.056 0.000 0.766 124 P CB 0.661 32.390 31.700 0.049 0.000 0.820 125 Q N 1.820 121.655 119.800 0.059 0.000 2.421 125 Q HA 0.186 4.526 4.340 0.000 0.000 0.255 125 Q C -0.089 175.966 176.000 0.092 0.000 1.013 125 Q CA -0.183 55.639 55.803 0.033 0.000 0.895 125 Q CB 0.186 28.886 28.738 -0.063 0.000 1.271 125 Q HN 0.574 nan 8.270 nan 0.000 0.460 126 F N -0.296 119.653 119.950 -0.002 0.000 2.767 126 F HA 0.255 4.782 4.527 0.000 0.000 0.323 126 F C 0.997 176.796 175.800 -0.002 0.000 1.091 126 F CA -0.042 57.956 58.000 -0.002 0.000 1.192 126 F CB -0.183 38.816 39.000 -0.002 0.000 1.056 126 F HN 0.873 nan 8.300 nan 0.000 0.571 127 S N 1.518 116.813 115.700 -0.676 0.000 4.105 127 S HA -0.470 4.000 4.470 0.000 0.000 0.539 127 S C 0.692 175.119 174.600 -0.287 0.000 1.658 127 S CA 1.109 59.017 58.200 -0.488 0.000 3.958 127 S CB -1.749 61.323 63.200 -0.214 0.000 1.434 127 S HN 0.810 nan 8.310 nan 0.000 0.537 128 K N 3.480 123.820 120.400 -0.099 0.000 2.438 128 K HA -0.102 4.218 4.320 0.000 0.000 0.270 128 K C 0.611 177.267 176.600 0.094 0.000 1.095 128 K CA 0.562 56.845 56.287 -0.006 0.000 1.174 128 K CB 0.019 32.522 32.500 0.005 0.000 0.830 128 K HN 0.490 nan 8.250 nan 0.000 0.487 129 R N 0.000 120.574 120.500 0.124 0.000 2.786 129 R HA 0.000 4.340 4.340 0.000 0.000 0.208 129 R CA 0.000 56.213 56.100 0.188 0.000 0.921 129 R CB 0.000 30.429 30.300 0.215 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535