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 2xtg_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.116 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 K N 2.861 123.164 120.400 -0.162 0.000 2.367 2 K HA 0.680 5.000 4.320 -0.000 0.000 0.263 2 K C -0.420 175.746 176.600 -0.723 0.000 1.000 2 K CA -0.246 55.824 56.287 -0.362 0.000 0.891 2 K CB 1.861 34.212 32.500 -0.248 0.000 1.117 2 K HN 0.487 nan 8.250 nan 0.000 0.443 3 T N 1.232 115.359 114.554 -0.712 0.000 2.870 3 T HA 0.449 4.799 4.350 -0.000 0.000 0.277 3 T C -0.229 173.836 174.700 -1.058 0.000 1.000 3 T CA -0.393 61.263 62.100 -0.740 0.000 0.982 3 T CB 0.489 69.200 68.868 -0.262 0.000 1.249 3 T HN 0.585 nan 8.240 nan 0.000 0.589 4 Y N -2.095 118.197 120.300 -0.012 0.000 2.673 4 Y HA 0.321 4.871 4.550 -0.000 0.000 0.289 4 Y C 0.467 176.358 175.900 -0.014 0.000 0.975 4 Y CA -0.919 57.176 58.100 -0.009 0.000 1.163 4 Y CB -0.995 37.463 38.460 -0.004 0.000 1.425 4 Y HN 0.218 nan 8.280 nan 0.000 0.588 5 V N 6.127 126.126 119.914 0.141 0.000 3.050 5 V HA -0.163 3.957 4.120 -0.000 0.000 0.283 5 V C -1.595 174.531 176.094 0.052 0.000 1.384 5 V CA -0.420 61.922 62.300 0.071 0.000 1.419 5 V CB -0.263 31.576 31.823 0.025 0.000 0.820 5 V HN 0.162 nan 8.190 nan 0.000 0.463 6 P HA 0.372 nan 4.420 nan 0.000 0.284 6 P C -0.610 176.702 177.300 0.020 0.000 1.258 6 P CA -0.846 62.273 63.100 0.032 0.000 0.824 6 P CB 1.172 32.889 31.700 0.029 0.000 1.038 7 K N 0.771 121.184 120.400 0.022 0.000 2.138 7 K HA 0.144 4.464 4.320 -0.000 0.000 0.251 7 K C 0.469 177.084 176.600 0.024 0.000 1.015 7 K CA -0.505 55.794 56.287 0.020 0.000 0.917 7 K CB 0.154 32.666 32.500 0.019 0.000 1.021 7 K HN 0.385 nan 8.250 nan 0.000 0.485 8 Q N 1.564 121.380 119.800 0.026 0.000 2.477 8 Q HA -0.056 4.284 4.340 -0.000 0.000 0.276 8 Q C -0.141 175.886 176.000 0.044 0.000 1.317 8 Q CA -0.236 55.588 55.803 0.035 0.000 0.963 8 Q CB -0.649 28.110 28.738 0.035 0.000 1.451 8 Q HN 0.252 nan 8.270 nan 0.000 0.492 9 V N 1.338 121.281 119.914 0.049 0.000 3.625 9 V HA -0.100 4.020 4.120 -0.000 0.000 0.302 9 V C 0.571 176.709 176.094 0.074 0.000 1.112 9 V CA 0.076 62.410 62.300 0.057 0.000 1.173 9 V CB 0.585 32.445 31.823 0.061 0.000 1.096 9 V HN 0.596 nan 8.190 nan 0.000 0.486 10 E N 3.208 123.455 120.200 0.078 0.000 2.174 10 E HA 0.313 4.663 4.350 -0.000 0.000 0.282 10 E C -2.334 174.344 176.600 0.130 0.000 0.992 10 E CA -2.376 54.078 56.400 0.091 0.000 0.803 10 E CB 0.896 30.640 29.700 0.073 0.000 1.090 10 E HN 0.485 nan 8.360 nan 0.000 0.396 11 P HA 0.010 nan 4.420 nan 0.000 0.263 11 P C -0.753 176.705 177.300 0.263 0.000 1.247 11 P CA 0.006 63.227 63.100 0.203 0.000 0.876 11 P CB 0.093 31.854 31.700 0.103 0.000 0.928 12 R N 3.930 124.568 120.500 0.230 0.000 2.248 12 R HA 0.218 4.558 4.340 -0.000 0.000 0.328 12 R C -0.571 175.908 176.300 0.298 0.000 1.067 12 R CA -0.389 55.860 56.100 0.248 0.000 0.924 12 R CB 0.171 30.577 30.300 0.178 0.000 1.013 12 R HN 0.274 nan 8.270 nan 0.000 0.454 13 W N 3.648 124.998 121.300 0.084 0.000 2.213 13 W HA 0.517 5.177 4.660 -0.000 0.000 0.356 13 W C -0.448 176.125 176.519 0.090 0.000 1.273 13 W CA -0.310 57.103 57.345 0.114 0.000 1.391 13 W CB 0.964 30.464 29.460 0.067 0.000 1.187 13 W HN 0.193 nan 8.180 nan 0.000 0.649 14 V N 2.712 122.823 119.914 0.328 0.000 3.147 14 V HA 0.438 4.558 4.120 -0.000 0.000 0.299 14 V C -1.326 174.862 176.094 0.156 0.000 1.302 14 V CA -1.190 61.221 62.300 0.185 0.000 1.015 14 V CB 2.219 34.107 31.823 0.108 0.000 1.086 14 V HN 0.397 nan 8.190 nan 0.000 0.437 15 L N 4.965 126.234 121.223 0.076 0.000 2.408 15 L HA 0.830 5.170 4.340 -0.000 0.000 0.268 15 L C -1.432 175.423 176.870 -0.025 0.000 0.986 15 L CA -0.474 54.363 54.840 -0.004 0.000 0.820 15 L CB 1.615 43.624 42.059 -0.083 0.000 1.303 15 L HN 0.873 nan 8.230 nan 0.000 0.411 16 I N 3.393 123.940 120.570 -0.038 0.000 2.800 16 I HA 0.346 4.516 4.170 -0.000 0.000 0.294 16 I C -2.344 173.765 176.117 -0.014 0.000 1.538 16 I CA -0.183 61.103 61.300 -0.022 0.000 1.010 16 I CB 2.500 40.495 38.000 -0.009 0.000 1.381 16 I HN 0.779 nan 8.210 nan 0.000 0.462 17 D N 5.703 126.099 120.400 -0.007 0.000 2.351 17 D HA 0.477 5.117 4.640 -0.000 0.000 0.235 17 D C -0.926 175.379 176.300 0.008 0.000 1.331 17 D CA -0.114 53.890 54.000 0.005 0.000 0.959 17 D CB 1.661 42.467 40.800 0.010 0.000 1.432 17 D HN 0.636 nan 8.370 nan 0.000 0.544 18 A N 3.983 126.808 122.820 0.008 0.000 3.260 18 A HA 0.254 4.574 4.320 -0.000 0.000 0.268 18 A C 1.498 179.089 177.584 0.013 0.000 1.491 18 A CA -0.061 51.981 52.037 0.008 0.000 1.181 18 A CB -0.515 18.487 19.000 0.004 0.000 1.137 18 A HN 0.680 nan 8.150 nan 0.000 0.642 19 E N 0.240 120.450 120.200 0.017 0.000 2.164 19 E HA -0.242 4.108 4.350 -0.000 0.000 0.206 19 E C 1.188 177.799 176.600 0.017 0.000 1.032 19 E CA 1.577 57.989 56.400 0.020 0.000 0.832 19 E CB -0.426 29.287 29.700 0.021 0.000 0.742 19 E HN 0.471 nan 8.360 nan 0.000 0.460 20 G N 0.960 109.769 108.800 0.014 0.000 3.639 20 G HA2 0.072 4.032 3.960 -0.000 0.000 0.279 20 G HA3 0.072 4.032 3.960 -0.000 0.000 0.279 20 G C -0.247 174.660 174.900 0.010 0.000 1.312 20 G CA -0.529 44.578 45.100 0.012 0.000 1.355 20 G HN -0.083 nan 8.290 nan 0.000 0.595 21 K N 0.372 120.779 120.400 0.012 0.000 2.318 21 K HA 0.324 4.644 4.320 -0.000 0.000 0.249 21 K C -0.288 176.319 176.600 0.011 0.000 0.942 21 K CA -0.476 55.816 56.287 0.009 0.000 0.808 21 K CB 1.621 34.125 32.500 0.006 0.000 1.189 21 K HN -0.014 nan 8.250 nan 0.000 0.428 22 T N 4.215 118.774 114.554 0.009 0.000 2.891 22 T HA 0.023 4.373 4.350 -0.000 0.000 0.258 22 T C 0.708 175.416 174.700 0.014 0.000 0.942 22 T CA -0.021 62.086 62.100 0.011 0.000 1.200 22 T CB -1.000 67.872 68.868 0.007 0.000 0.922 22 T HN 0.449 nan 8.240 nan 0.000 0.585 23 L N 2.207 123.443 121.223 0.021 0.000 2.593 23 L HA 0.330 4.670 4.340 -0.000 0.000 0.287 23 L C 1.196 178.082 176.870 0.025 0.000 1.243 23 L CA 0.959 55.815 54.840 0.028 0.000 0.890 23 L CB -0.171 41.913 42.059 0.042 0.000 1.134 23 L HN 0.731 nan 8.230 nan 0.000 0.502 24 G N 3.240 112.054 108.800 0.023 0.000 2.812 24 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 24 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 24 G C 1.206 176.108 174.900 0.004 0.000 1.275 24 G CA 0.263 45.373 45.100 0.016 0.000 0.769 24 G HN 0.667 nan 8.290 nan 0.000 0.527 25 R N 0.582 121.084 120.500 0.003 0.000 2.193 25 R HA 0.161 4.501 4.340 -0.000 0.000 0.213 25 R C 2.569 178.864 176.300 -0.009 0.000 1.055 25 R CA 1.809 57.906 56.100 -0.004 0.000 0.995 25 R CB -0.210 30.088 30.300 -0.003 0.000 0.893 25 R HN 0.805 nan 8.270 nan 0.000 0.459 26 L N -3.560 117.659 121.223 -0.005 0.000 2.609 26 L HA 0.464 4.804 4.340 -0.000 0.000 0.230 26 L C 1.732 178.595 176.870 -0.012 0.000 1.064 26 L CA 0.989 55.822 54.840 -0.011 0.000 0.873 26 L CB -0.422 41.635 42.059 -0.005 0.000 1.139 26 L HN -0.175 nan 8.230 nan 0.000 0.490 27 A N -0.578 122.242 122.820 0.000 0.000 2.239 27 A HA 0.027 4.347 4.320 -0.000 0.000 0.209 27 A C 2.129 179.710 177.584 -0.005 0.000 1.171 27 A CA 1.357 53.398 52.037 0.006 0.000 0.768 27 A CB -0.992 18.024 19.000 0.028 0.000 0.790 27 A HN 0.530 nan 8.150 nan 0.000 0.478 28 T N -1.141 113.403 114.554 -0.017 0.000 3.039 28 T HA 0.032 4.382 4.350 -0.000 0.000 0.250 28 T C 1.853 176.523 174.700 -0.049 0.000 1.052 28 T CA 1.201 63.284 62.100 -0.028 0.000 1.125 28 T CB -0.121 68.731 68.868 -0.027 0.000 0.908 28 T HN 0.569 nan 8.240 nan 0.000 0.473 29 K N 0.902 121.271 120.400 -0.052 0.000 1.991 29 K HA 0.147 4.467 4.320 -0.000 0.000 0.207 29 K C 2.130 178.675 176.600 -0.091 0.000 1.045 29 K CA 1.274 57.515 56.287 -0.077 0.000 0.937 29 K CB -0.287 32.170 32.500 -0.072 0.000 0.720 29 K HN 0.300 nan 8.250 nan 0.000 0.438 30 I N 1.785 122.314 120.570 -0.068 0.000 2.300 30 I HA -0.348 3.822 4.170 -0.000 0.000 0.252 30 I C 2.573 178.646 176.117 -0.072 0.000 1.119 30 I CA 1.189 62.447 61.300 -0.071 0.000 1.384 30 I CB -0.628 37.347 38.000 -0.042 0.000 1.062 30 I HN 0.219 nan 8.210 nan 0.000 0.426 31 A N 0.809 123.595 122.820 -0.057 0.000 1.845 31 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 31 A C 2.394 179.929 177.584 -0.081 0.000 1.195 31 A CA 2.578 54.585 52.037 -0.050 0.000 0.616 31 A CB -1.202 17.773 19.000 -0.041 0.000 0.832 31 A HN 0.389 nan 8.150 nan 0.000 0.443 32 T N 0.319 114.805 114.554 -0.114 0.000 2.803 32 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 32 T C 1.677 176.285 174.700 -0.152 0.000 1.052 32 T CA 1.556 63.565 62.100 -0.152 0.000 1.136 32 T CB -0.320 68.455 68.868 -0.154 0.000 0.864 32 T HN 0.200 nan 8.240 nan 0.000 0.467 33 L N 0.509 121.613 121.223 -0.198 0.000 2.056 33 L HA 0.048 4.388 4.340 -0.000 0.000 0.207 33 L C 2.323 179.159 176.870 -0.056 0.000 1.078 33 L CA 1.098 55.796 54.840 -0.237 0.000 0.749 33 L CB -0.982 40.926 42.059 -0.252 0.000 0.901 33 L HN 0.213 nan 8.230 nan 0.000 0.433 34 L N -0.162 121.024 121.223 -0.062 0.000 2.079 34 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 34 L C 1.081 177.966 176.870 0.024 0.000 1.081 34 L CA 1.471 56.281 54.840 -0.051 0.000 0.752 34 L CB -0.809 41.220 42.059 -0.051 0.000 0.896 34 L HN 0.336 nan 8.230 nan 0.000 0.433 35 R N 0.014 120.551 120.500 0.062 0.000 3.436 35 R HA 0.287 4.627 4.340 -0.000 0.000 0.247 35 R C 0.683 177.105 176.300 0.204 0.000 1.434 35 R CA -0.075 56.160 56.100 0.225 0.000 1.543 35 R CB -0.213 30.186 30.300 0.166 0.000 1.289 35 R HN 0.165 nan 8.270 nan 0.000 0.664 36 G N 2.100 111.077 108.800 0.296 0.000 2.620 36 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.328 36 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.328 36 G C 0.549 175.596 174.900 0.245 0.000 0.310 36 G CA 0.530 45.832 45.100 0.337 0.000 1.157 36 G HN 0.529 nan 8.290 nan 0.000 0.395 37 K N 0.519 120.977 120.400 0.098 0.000 2.387 37 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 37 K C 1.663 178.223 176.600 -0.068 0.000 1.030 37 K CA 0.029 56.126 56.287 -0.316 0.000 1.099 37 K CB 0.200 32.324 32.500 -0.627 0.000 0.863 37 K HN 0.774 nan 8.250 nan 0.000 0.529 38 H N -0.657 118.346 119.070 -0.111 0.000 2.486 38 H HA 0.121 4.676 4.556 -0.000 0.000 0.287 38 H C -0.110 175.210 175.328 -0.014 0.000 1.010 38 H CA -0.131 55.881 56.048 -0.061 0.000 1.324 38 H CB -0.060 29.678 29.762 -0.041 0.000 1.446 38 H HN -0.043 nan 8.280 nan 0.000 0.537 39 R N 2.876 123.178 120.500 -0.330 0.000 2.368 39 R HA 0.266 4.606 4.340 -0.000 0.000 0.302 39 R C -2.036 174.243 176.300 -0.034 0.000 1.002 39 R CA -1.954 54.017 56.100 -0.215 0.000 0.929 39 R CB 0.639 30.751 30.300 -0.313 0.000 1.073 39 R HN 0.024 nan 8.270 nan 0.000 0.464 40 P HA -0.143 nan 4.420 nan 0.000 0.247 40 P C -0.789 176.535 177.300 0.040 0.000 1.215 40 P CA 0.883 63.998 63.100 0.024 0.000 0.752 40 P CB 0.033 31.731 31.700 -0.002 0.000 0.927 41 D N -2.300 118.134 120.400 0.057 0.000 2.388 41 D HA -0.017 4.623 4.640 -0.000 0.000 0.221 41 D C 0.422 176.762 176.300 0.066 0.000 1.133 41 D CA -0.422 53.605 54.000 0.044 0.000 0.831 41 D CB -0.673 40.145 40.800 0.029 0.000 0.962 41 D HN 0.301 nan 8.370 nan 0.000 0.502 42 W N 2.410 123.679 121.300 -0.053 0.000 2.443 42 W HA 0.063 4.723 4.660 -0.000 0.000 0.335 42 W C -1.022 175.480 176.519 -0.029 0.000 1.382 42 W CA 0.743 58.066 57.345 -0.038 0.000 1.305 42 W CB 0.383 29.820 29.460 -0.038 0.000 1.283 42 W HN -0.148 nan 8.180 nan 0.000 0.567 43 T N 8.619 122.487 114.554 -1.143 0.000 3.031 43 T HA 0.124 4.474 4.350 -0.000 0.000 0.305 43 T C -1.198 172.723 174.700 -1.298 0.000 0.985 43 T CA -0.925 60.572 62.100 -1.004 0.000 1.008 43 T CB 2.062 70.662 68.868 -0.447 0.000 1.005 43 T HN 0.272 nan 8.240 nan 0.000 0.444 44 P HA -0.190 nan 4.420 nan 0.000 0.218 44 P C 0.068 177.162 177.300 -0.343 0.000 1.152 44 P CA 1.317 64.075 63.100 -0.570 0.000 0.857 44 P CB -0.188 31.406 31.700 -0.177 0.000 0.787 45 N N -1.387 117.140 118.700 -0.289 0.000 2.699 45 N HA 0.364 5.104 4.740 -0.000 0.000 0.232 45 N C 0.077 175.487 175.510 -0.166 0.000 1.027 45 N CA -0.777 52.171 53.050 -0.169 0.000 0.920 45 N CB 1.820 40.243 38.487 -0.106 0.000 1.148 45 N HN -0.092 nan 8.380 nan 0.000 0.509 46 V N 2.324 122.148 119.914 -0.150 0.000 6.059 46 V HA 0.411 4.531 4.120 -0.000 0.000 0.094 46 V C -0.881 175.179 176.094 -0.056 0.000 1.070 46 V CA 0.766 63.005 62.300 -0.103 0.000 0.726 46 V CB -0.361 31.381 31.823 -0.134 0.000 0.970 46 V HN 0.994 nan 8.190 nan 0.000 0.711 47 A N 1.103 123.894 122.820 -0.048 0.000 3.643 47 A HA 0.004 4.324 4.320 -0.000 0.000 0.249 47 A C -0.209 177.397 177.584 0.036 0.000 1.251 47 A CA 0.746 52.788 52.037 0.008 0.000 0.759 47 A CB -2.311 16.682 19.000 -0.012 0.000 1.010 47 A HN 1.237 nan 8.150 nan 0.000 0.428 48 M N 0.936 120.583 119.600 0.078 0.000 3.057 48 M HA 0.381 4.861 4.480 -0.000 0.000 0.246 48 M C 1.114 177.490 176.300 0.127 0.000 1.289 48 M CA 1.033 56.393 55.300 0.100 0.000 1.161 48 M CB 0.199 32.859 32.600 0.099 0.000 1.302 48 M HN 0.993 nan 8.290 nan 0.000 0.483 49 G N 0.284 109.127 108.800 0.071 0.000 2.378 49 G HA2 0.279 4.238 3.960 -0.000 0.000 0.255 49 G HA3 0.279 4.238 3.960 -0.000 0.000 0.255 49 G C -0.667 174.230 174.900 -0.005 0.000 1.270 49 G CA -0.689 44.417 45.100 0.011 0.000 0.876 49 G HN 0.392 nan 8.290 nan 0.000 0.521 50 D N 2.164 122.590 120.400 0.044 0.000 2.316 50 D HA 0.100 4.740 4.640 -0.000 0.000 0.245 50 D C -0.069 176.188 176.300 -0.072 0.000 1.171 50 D CA -0.067 53.977 54.000 0.074 0.000 0.856 50 D CB 1.024 41.898 40.800 0.124 0.000 1.090 50 D HN 0.135 nan 8.370 nan 0.000 0.476 51 F N 1.536 121.197 119.950 -0.482 0.000 2.519 51 F HA -0.034 4.493 4.527 -0.000 0.000 0.381 51 F C 0.806 176.325 175.800 -0.469 0.000 1.076 51 F CA -0.091 57.458 58.000 -0.751 0.000 1.095 51 F CB -0.068 37.840 39.000 -1.820 0.000 1.046 51 F HN 0.020 nan 8.300 nan 0.000 0.559 52 V N 5.548 125.376 119.914 -0.144 0.000 2.407 52 V HA 0.341 4.461 4.120 -0.000 0.000 0.278 52 V C 0.064 176.184 176.094 0.043 0.000 1.037 52 V CA -0.721 61.563 62.300 -0.027 0.000 0.900 52 V CB 1.458 33.250 31.823 -0.052 0.000 0.983 52 V HN 0.388 nan 8.190 nan 0.000 0.459 53 V N 5.506 125.509 119.914 0.147 0.000 2.612 53 V HA 0.535 4.655 4.120 -0.000 0.000 0.301 53 V C -0.157 176.002 176.094 0.108 0.000 1.046 53 V CA -0.568 61.863 62.300 0.218 0.000 0.946 53 V CB 1.951 33.979 31.823 0.341 0.000 1.003 53 V HN 0.561 nan 8.190 nan 0.000 0.459 54 V N 4.494 124.492 119.914 0.140 0.000 2.443 54 V HA 0.296 4.416 4.120 -0.000 0.000 0.272 54 V C -0.152 176.035 176.094 0.155 0.000 1.002 54 V CA -0.319 62.034 62.300 0.088 0.000 0.840 54 V CB 1.428 33.278 31.823 0.045 0.000 1.042 54 V HN 0.644 nan 8.190 nan 0.000 0.446 55 V N 4.178 124.153 119.914 0.102 0.000 3.170 55 V HA 0.488 4.608 4.120 -0.000 0.000 0.309 55 V C 0.941 177.095 176.094 0.102 0.000 1.071 55 V CA 0.046 62.430 62.300 0.140 0.000 1.063 55 V CB 1.391 33.250 31.823 0.059 0.000 1.123 55 V HN 1.082 nan 8.190 nan 0.000 0.464 56 N N 1.877 120.643 118.700 0.110 0.000 2.614 56 N HA -0.179 4.561 4.740 -0.000 0.000 0.276 56 N C 0.210 175.763 175.510 0.072 0.000 1.119 56 N CA 0.232 53.331 53.050 0.081 0.000 0.742 56 N CB -0.412 38.107 38.487 0.054 0.000 0.900 56 N HN 1.047 nan 8.380 nan 0.000 0.549 57 A N 2.299 125.171 122.820 0.086 0.000 2.311 57 A HA 0.177 4.497 4.320 -0.000 0.000 0.269 57 A C 0.925 178.539 177.584 0.050 0.000 1.514 57 A CA 0.775 52.850 52.037 0.064 0.000 0.827 57 A CB -0.101 18.938 19.000 0.065 0.000 1.358 57 A HN 0.858 nan 8.150 nan 0.000 0.549 58 D N -1.937 118.488 120.400 0.041 0.000 3.568 58 D HA -0.350 4.290 4.640 -0.000 0.000 0.236 58 D C 0.054 176.372 176.300 0.030 0.000 1.910 58 D CA 1.578 55.597 54.000 0.032 0.000 1.009 58 D CB -0.564 40.254 40.800 0.029 0.000 0.796 58 D HN 0.790 nan 8.370 nan 0.000 0.915 59 K N -2.151 118.264 120.400 0.025 0.000 3.580 59 K HA -0.235 4.085 4.320 -0.000 0.000 0.288 59 K C 0.940 177.553 176.600 0.022 0.000 1.160 59 K CA 1.566 57.867 56.287 0.023 0.000 1.053 59 K CB -2.038 30.476 32.500 0.024 0.000 1.362 59 K HN 0.621 nan 8.250 nan 0.000 0.436 60 I N 1.939 122.524 120.570 0.024 0.000 3.279 60 I HA -0.175 3.995 4.170 -0.000 0.000 0.294 60 I C 1.009 177.139 176.117 0.022 0.000 1.263 60 I CA 0.647 61.961 61.300 0.024 0.000 1.389 60 I CB 0.088 38.105 38.000 0.029 0.000 1.329 60 I HN 0.005 nan 8.210 nan 0.000 0.594 61 R N 3.129 123.641 120.500 0.020 0.000 2.445 61 R HA 0.517 4.856 4.340 -0.000 0.000 0.308 61 R C -1.118 175.194 176.300 0.019 0.000 0.961 61 R CA -0.762 55.348 56.100 0.017 0.000 0.862 61 R CB 1.699 32.007 30.300 0.013 0.000 1.144 61 R HN 0.405 nan 8.270 nan 0.000 0.447 62 V N 4.723 124.648 119.914 0.019 0.000 2.340 62 V HA 0.145 4.264 4.120 -0.000 0.000 0.277 62 V C 0.633 176.735 176.094 0.014 0.000 1.017 62 V CA -0.082 62.230 62.300 0.020 0.000 0.820 62 V CB 0.939 32.779 31.823 0.029 0.000 1.028 62 V HN 0.987 nan 8.190 nan 0.000 0.436 63 T N 4.276 118.836 114.554 0.010 0.000 1.643 63 T HA -0.302 4.048 4.350 -0.000 0.000 0.094 63 T C 1.112 175.816 174.700 0.006 0.000 1.947 63 T CA 1.871 63.974 62.100 0.006 0.000 0.836 63 T CB -1.262 67.607 68.868 0.003 0.000 0.819 63 T HN 1.143 nan 8.240 nan 0.000 0.381 64 G N 0.923 109.725 108.800 0.004 0.000 2.975 64 G HA2 0.401 4.361 3.960 -0.000 0.000 0.159 64 G HA3 0.401 4.361 3.960 -0.000 0.000 0.159 64 G C -0.453 174.450 174.900 0.004 0.000 1.525 64 G CA -0.696 44.406 45.100 0.003 0.000 1.075 64 G HN 0.562 nan 8.290 nan 0.000 0.574 65 K N 1.534 121.935 120.400 0.002 0.000 2.319 65 K HA 0.061 4.381 4.320 -0.000 0.000 0.277 65 K C -0.313 176.289 176.600 0.003 0.000 1.111 65 K CA 0.527 56.816 56.287 0.002 0.000 1.093 65 K CB 0.457 32.956 32.500 -0.001 0.000 0.910 65 K HN 0.247 nan 8.250 nan 0.000 0.452 66 K N 2.872 123.278 120.400 0.010 0.000 2.761 66 K HA 0.257 4.577 4.320 -0.000 0.000 0.196 66 K C -0.402 176.215 176.600 0.027 0.000 1.134 66 K CA -0.113 56.183 56.287 0.014 0.000 1.082 66 K CB 0.602 33.114 32.500 0.020 0.000 0.768 66 K HN 0.396 nan 8.250 nan 0.000 0.475 67 L N 0.640 121.876 121.223 0.021 0.000 2.372 67 L HA 0.308 4.648 4.340 -0.000 0.000 0.274 67 L C 0.474 177.355 176.870 0.018 0.000 0.988 67 L CA -0.219 54.637 54.840 0.026 0.000 0.833 67 L CB 1.680 43.752 42.059 0.021 0.000 1.236 67 L HN 0.256 nan 8.230 nan 0.000 0.410 68 E N 0.385 120.597 120.200 0.021 0.000 4.289 68 E HA -0.240 4.110 4.350 -0.000 0.000 0.351 68 E C 1.058 177.660 176.600 0.004 0.000 0.606 68 E CA 1.092 57.501 56.400 0.014 0.000 1.464 68 E CB -0.416 29.290 29.700 0.009 0.000 1.831 68 E HN 0.736 nan 8.360 nan 0.000 0.400 69 Q N 0.573 120.373 119.800 0.000 0.000 2.123 69 Q HA 0.044 4.384 4.340 -0.000 0.000 0.196 69 Q C 0.961 176.944 176.000 -0.028 0.000 0.958 69 Q CA 0.843 56.639 55.803 -0.012 0.000 0.841 69 Q CB 0.104 28.835 28.738 -0.010 0.000 0.915 69 Q HN 0.011 nan 8.270 nan 0.000 0.455 70 K N 1.151 121.538 120.400 -0.022 0.000 2.248 70 K HA 0.338 4.658 4.320 -0.000 0.000 0.281 70 K C -0.799 175.765 176.600 -0.060 0.000 1.054 70 K CA 0.038 56.287 56.287 -0.064 0.000 0.903 70 K CB 0.360 32.842 32.500 -0.031 0.000 1.077 70 K HN -0.084 nan 8.250 nan 0.000 0.474 71 I N 3.804 124.285 120.570 -0.148 0.000 2.740 71 I HA 0.359 4.528 4.170 -0.000 0.000 0.303 71 I C -0.693 175.261 176.117 -0.272 0.000 1.044 71 I CA -1.293 59.953 61.300 -0.091 0.000 1.064 71 I CB 1.385 39.355 38.000 -0.051 0.000 1.249 71 I HN 0.483 nan 8.210 nan 0.000 0.433 72 Y N 1.453 121.710 120.300 -0.071 0.000 2.534 72 Y HA 0.575 5.125 4.550 -0.000 0.000 0.329 72 Y C 0.327 176.197 175.900 -0.049 0.000 1.154 72 Y CA -0.389 57.642 58.100 -0.115 0.000 1.192 72 Y CB 2.214 40.560 38.460 -0.191 0.000 1.275 72 Y HN 0.442 nan 8.280 nan 0.000 0.491 73 T N 1.801 116.409 114.554 0.089 0.000 2.916 73 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 73 T C -1.114 173.681 174.700 0.158 0.000 1.055 73 T CA -1.095 61.065 62.100 0.100 0.000 1.009 73 T CB 1.899 70.803 68.868 0.060 0.000 1.118 73 T HN 0.456 nan 8.240 nan 0.000 0.497 74 R N 0.825 121.417 120.500 0.152 0.000 2.572 74 R HA 0.313 4.653 4.340 -0.000 0.000 0.273 74 R C -2.275 174.133 176.300 0.179 0.000 1.168 74 R CA -0.712 55.481 56.100 0.156 0.000 1.021 74 R CB 1.415 31.788 30.300 0.122 0.000 1.249 74 R HN 0.754 nan 8.270 nan 0.000 0.423 75 Y N 3.476 123.811 120.300 0.059 0.000 2.447 75 Y HA 0.368 4.918 4.550 -0.000 0.000 0.325 75 Y C -0.756 175.185 175.900 0.068 0.000 0.976 75 Y CA -0.743 57.390 58.100 0.056 0.000 1.280 75 Y CB 1.122 39.610 38.460 0.046 0.000 1.104 75 Y HN 0.540 nan 8.280 nan 0.000 0.486 76 S N 2.513 117.945 115.700 -0.448 0.000 2.545 76 S HA 0.294 4.764 4.470 -0.000 0.000 0.275 76 S C 1.433 175.699 174.600 -0.557 0.000 1.299 76 S CA -0.250 57.741 58.200 -0.347 0.000 1.048 76 S CB 1.523 64.629 63.200 -0.157 0.000 0.938 76 S HN 1.033 nan 8.310 nan 0.000 0.496 77 G N 1.332 109.953 108.800 -0.298 0.000 2.581 77 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.223 77 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.223 77 G C 0.139 174.963 174.900 -0.128 0.000 1.094 77 G CA 0.756 45.700 45.100 -0.261 0.000 0.736 77 G HN 0.727 nan 8.290 nan 0.000 0.588 78 Y N 0.760 120.950 120.300 -0.183 0.000 2.426 78 Y HA 0.345 4.895 4.550 -0.000 0.000 0.344 78 Y C -1.776 174.141 175.900 0.029 0.000 1.256 78 Y CA -2.881 55.185 58.100 -0.056 0.000 1.451 78 Y CB -0.256 38.175 38.460 -0.048 0.000 1.342 78 Y HN -0.101 nan 8.280 nan 0.000 0.600 79 P HA 0.144 nan 4.420 nan 0.000 0.271 79 P C 0.536 177.939 177.300 0.171 0.000 1.220 79 P CA 1.222 64.425 63.100 0.172 0.000 0.768 79 P CB 0.578 32.345 31.700 0.111 0.000 0.848 80 G N 3.107 112.015 108.800 0.180 0.000 2.175 80 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.265 80 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.265 80 G C 1.263 176.255 174.900 0.153 0.000 0.979 80 G CA 0.336 45.521 45.100 0.142 0.000 0.663 80 G HN 0.754 nan 8.290 nan 0.000 0.533 81 G N -0.285 108.636 108.800 0.202 0.000 2.564 81 G HA2 0.131 4.090 3.960 -0.000 0.000 0.217 81 G HA3 0.131 4.090 3.960 -0.000 0.000 0.217 81 G C 0.908 175.916 174.900 0.180 0.000 1.120 81 G CA 0.856 46.034 45.100 0.129 0.000 0.752 81 G HN 1.229 nan 8.290 nan 0.000 0.558 82 L N -0.136 121.263 121.223 0.294 0.000 2.380 82 L HA 0.545 4.885 4.340 -0.000 0.000 0.273 82 L C -0.037 176.913 176.870 0.134 0.000 1.138 82 L CA -0.538 54.457 54.840 0.259 0.000 0.832 82 L CB 0.924 43.104 42.059 0.202 0.000 1.124 82 L HN -0.061 nan 8.230 nan 0.000 0.454 83 K N 4.951 125.418 120.400 0.112 0.000 2.471 83 K HA 0.419 4.739 4.320 -0.000 0.000 0.252 83 K C -1.346 175.299 176.600 0.075 0.000 0.938 83 K CA -0.717 55.615 56.287 0.075 0.000 0.796 83 K CB 1.307 33.842 32.500 0.059 0.000 1.161 83 K HN 0.575 nan 8.250 nan 0.000 0.425 84 K N 5.109 125.545 120.400 0.060 0.000 2.240 84 K HA 0.428 4.748 4.320 -0.000 0.000 0.271 84 K C -0.589 176.047 176.600 0.060 0.000 1.018 84 K CA -0.482 55.838 56.287 0.056 0.000 0.874 84 K CB 1.141 33.662 32.500 0.036 0.000 1.098 84 K HN 0.487 nan 8.250 nan 0.000 0.458 85 I N 5.653 126.275 120.570 0.087 0.000 2.447 85 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 85 I C -2.123 174.077 176.117 0.139 0.000 1.023 85 I CA -2.427 58.928 61.300 0.091 0.000 1.083 85 I CB 2.010 40.061 38.000 0.086 0.000 1.245 85 I HN 0.394 nan 8.210 nan 0.000 0.434 86 P HA 0.189 nan 4.420 nan 0.000 0.279 86 P C 0.749 178.133 177.300 0.141 0.000 1.282 86 P CA -0.472 62.699 63.100 0.117 0.000 0.788 86 P CB 1.804 33.539 31.700 0.058 0.000 1.139 87 L N -0.029 121.281 121.223 0.145 0.000 2.005 87 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 87 L C 2.641 179.529 176.870 0.031 0.000 1.072 87 L CA 1.728 56.628 54.840 0.099 0.000 0.744 87 L CB -0.698 41.434 42.059 0.122 0.000 0.895 87 L HN 0.423 nan 8.230 nan 0.000 0.433 88 E N -0.162 120.056 120.200 0.029 0.000 2.136 88 E HA -0.316 4.034 4.350 -0.000 0.000 0.208 88 E C 2.086 178.684 176.600 -0.004 0.000 1.035 88 E CA 1.463 57.870 56.400 0.011 0.000 0.838 88 E CB -0.146 29.561 29.700 0.011 0.000 0.748 88 E HN 0.324 nan 8.360 nan 0.000 0.459 89 K N 0.192 120.590 120.400 -0.004 0.000 2.057 89 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 89 K C 2.109 178.682 176.600 -0.045 0.000 1.050 89 K CA 0.778 57.052 56.287 -0.023 0.000 0.935 89 K CB -0.327 32.166 32.500 -0.012 0.000 0.715 89 K HN 0.179 nan 8.250 nan 0.000 0.439 90 M N 0.676 120.245 119.600 -0.051 0.000 2.065 90 M HA -0.153 4.327 4.480 -0.000 0.000 0.259 90 M C 2.233 178.495 176.300 -0.063 0.000 1.069 90 M CA 1.478 56.722 55.300 -0.092 0.000 1.110 90 M CB -0.683 31.787 32.600 -0.217 0.000 1.328 90 M HN 0.068 nan 8.290 nan 0.000 0.405 91 L N -0.509 120.690 121.223 -0.040 0.000 2.012 91 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 91 L C 2.698 179.553 176.870 -0.025 0.000 1.073 91 L CA 1.528 56.356 54.840 -0.019 0.000 0.748 91 L CB -1.352 40.705 42.059 -0.004 0.000 0.891 91 L HN 0.294 nan 8.230 nan 0.000 0.431 92 A N -1.214 121.587 122.820 -0.032 0.000 1.986 92 A HA -0.162 4.157 4.320 -0.000 0.000 0.220 92 A C 1.402 178.940 177.584 -0.076 0.000 1.171 92 A CA 2.047 54.059 52.037 -0.042 0.000 0.640 92 A CB -0.428 18.549 19.000 -0.039 0.000 0.811 92 A HN 0.450 nan 8.150 nan 0.000 0.451 93 T N -2.078 112.410 114.554 -0.110 0.000 3.109 93 T HA 0.473 4.822 4.350 -0.000 0.000 0.311 93 T C -0.881 173.705 174.700 -0.191 0.000 1.011 93 T CA -0.367 61.591 62.100 -0.237 0.000 1.026 93 T CB 0.204 68.848 68.868 -0.373 0.000 1.047 93 T HN 0.479 nan 8.240 nan 0.000 0.448 94 H N 2.959 122.021 119.070 -0.014 0.000 2.904 94 H HA -0.063 4.493 4.556 -0.000 0.000 0.333 94 H C -2.376 172.935 175.328 -0.028 0.000 1.271 94 H CA 0.846 56.884 56.048 -0.017 0.000 1.183 94 H CB -1.400 28.351 29.762 -0.019 0.000 1.519 94 H HN 0.599 nan 8.280 nan 0.000 0.441 95 P HA -0.069 nan 4.420 nan 0.000 0.259 95 P C 0.957 178.276 177.300 0.031 0.000 1.307 95 P CA 0.791 63.910 63.100 0.032 0.000 0.768 95 P CB 0.371 32.087 31.700 0.026 0.000 1.199 96 E N 0.218 120.440 120.200 0.036 0.000 2.290 96 E HA 0.016 4.366 4.350 -0.000 0.000 0.197 96 E C 1.801 178.419 176.600 0.029 0.000 0.948 96 E CA 0.131 56.540 56.400 0.015 0.000 0.895 96 E CB -0.516 29.171 29.700 -0.023 0.000 0.865 96 E HN 0.247 nan 8.360 nan 0.000 0.486 97 R N 1.352 121.875 120.500 0.039 0.000 2.152 97 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 97 R C 2.423 178.779 176.300 0.093 0.000 1.117 97 R CA 1.141 57.293 56.100 0.086 0.000 0.981 97 R CB -0.586 29.781 30.300 0.112 0.000 0.870 97 R HN -0.024 nan 8.270 nan 0.000 0.451 98 V N 1.444 121.356 119.914 -0.004 0.000 2.453 98 V HA -0.252 3.868 4.120 -0.000 0.000 0.252 98 V C 2.132 178.268 176.094 0.070 0.000 1.068 98 V CA 1.592 63.869 62.300 -0.038 0.000 1.070 98 V CB -0.482 31.325 31.823 -0.028 0.000 0.664 98 V HN 0.359 nan 8.190 nan 0.000 0.461 99 L N -0.334 120.935 121.223 0.078 0.000 2.262 99 L HA 0.064 4.404 4.340 -0.000 0.000 0.197 99 L C 2.499 179.452 176.870 0.138 0.000 1.073 99 L CA 1.515 56.410 54.840 0.092 0.000 0.800 99 L CB -0.670 41.422 42.059 0.054 0.000 0.987 99 L HN 0.365 nan 8.230 nan 0.000 0.470 100 E N -0.589 119.701 120.200 0.149 0.000 2.070 100 E HA -0.296 4.054 4.350 -0.000 0.000 0.197 100 E C 2.029 178.757 176.600 0.213 0.000 1.004 100 E CA 1.430 57.979 56.400 0.248 0.000 0.805 100 E CB -0.277 29.600 29.700 0.296 0.000 0.744 100 E HN 0.532 nan 8.360 nan 0.000 0.451 101 H N 0.052 119.193 119.070 0.119 0.000 2.353 101 H HA -0.093 4.463 4.556 -0.000 0.000 0.298 101 H C 1.897 177.287 175.328 0.103 0.000 1.103 101 H CA 1.668 57.785 56.048 0.115 0.000 1.293 101 H CB -0.020 29.870 29.762 0.214 0.000 1.372 101 H HN 0.190 nan 8.280 nan 0.000 0.501 102 A N 0.064 123.044 122.820 0.266 0.000 2.238 102 A HA 0.129 4.449 4.320 -0.000 0.000 0.208 102 A C 2.179 179.830 177.584 0.112 0.000 1.177 102 A CA 0.589 52.725 52.037 0.164 0.000 0.804 102 A CB 0.149 19.238 19.000 0.148 0.000 0.823 102 A HN 0.213 nan 8.150 nan 0.000 0.482 103 V N -1.036 118.953 119.914 0.125 0.000 3.090 103 V HA 0.030 4.150 4.120 -0.000 0.000 0.237 103 V C 2.069 178.208 176.094 0.074 0.000 1.209 103 V CA 1.134 63.498 62.300 0.106 0.000 1.209 103 V CB -0.259 31.645 31.823 0.134 0.000 0.971 103 V HN 0.559 nan 8.190 nan 0.000 0.477 104 K N 1.346 121.764 120.400 0.029 0.000 2.360 104 K HA -0.103 4.217 4.320 -0.000 0.000 0.201 104 K C 1.911 178.423 176.600 -0.147 0.000 1.046 104 K CA 1.488 57.633 56.287 -0.237 0.000 0.945 104 K CB -0.374 31.622 32.500 -0.840 0.000 0.750 104 K HN 0.476 nan 8.250 nan 0.000 0.464 105 G N 0.991 109.760 108.800 -0.052 0.000 2.422 105 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 105 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 105 G C 1.128 176.019 174.900 -0.014 0.000 1.140 105 G CA 0.631 45.719 45.100 -0.019 0.000 0.775 105 G HN 0.326 nan 8.290 nan 0.000 0.545 106 M N 0.445 120.043 119.600 -0.003 0.000 2.560 106 M HA 0.434 4.914 4.480 -0.000 0.000 0.297 106 M C -0.580 175.718 176.300 -0.004 0.000 1.201 106 M CA 0.065 55.363 55.300 -0.003 0.000 0.973 106 M CB 0.629 33.229 32.600 0.000 0.000 1.401 106 M HN -0.102 nan 8.290 nan 0.000 0.497 107 L N 2.651 123.868 121.223 -0.010 0.000 2.322 107 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 107 L C -1.922 174.945 176.870 -0.005 0.000 1.014 107 L CA -2.074 52.767 54.840 0.002 0.000 0.815 107 L CB 1.343 43.410 42.059 0.013 0.000 1.247 107 L HN -0.023 nan 8.230 nan 0.000 0.421 108 P HA -0.020 nan 4.420 nan 0.000 0.266 108 P C -0.418 176.882 177.300 -0.001 0.000 1.186 108 P CA -0.005 63.105 63.100 0.017 0.000 0.767 108 P CB 0.896 32.624 31.700 0.047 0.000 0.820 109 K N 1.502 121.897 120.400 -0.009 0.000 2.116 109 K HA 0.074 4.394 4.320 -0.000 0.000 0.203 109 K C 1.636 178.224 176.600 -0.020 0.000 1.052 109 K CA 0.777 57.049 56.287 -0.025 0.000 0.952 109 K CB -0.703 31.783 32.500 -0.024 0.000 0.729 109 K HN 0.610 nan 8.250 nan 0.000 0.446 110 G N 2.032 110.828 108.800 -0.006 0.000 2.846 110 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.257 110 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.257 110 G C -1.701 173.196 174.900 -0.004 0.000 1.253 110 G CA -0.780 44.318 45.100 -0.004 0.000 0.918 110 G HN -0.032 nan 8.290 nan 0.000 0.597 111 P HA -0.117 nan 4.420 nan 0.000 0.217 111 P C 2.115 179.419 177.300 0.007 0.000 1.148 111 P CA 0.450 63.551 63.100 0.002 0.000 0.828 111 P CB 0.070 31.771 31.700 0.002 0.000 0.783 112 L N 0.063 121.290 121.223 0.006 0.000 1.933 112 L HA -0.124 4.216 4.340 -0.000 0.000 0.220 112 L C 2.257 179.138 176.870 0.018 0.000 1.078 112 L CA 2.594 57.439 54.840 0.008 0.000 0.773 112 L CB -1.717 40.347 42.059 0.008 0.000 0.890 112 L HN -0.014 nan 8.230 nan 0.000 0.434 113 G N -1.734 107.081 108.800 0.026 0.000 2.653 113 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.212 113 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.212 113 G C 1.668 176.589 174.900 0.035 0.000 1.138 113 G CA 0.669 45.789 45.100 0.034 0.000 0.782 113 G HN 0.432 nan 8.290 nan 0.000 0.535 114 R N -0.474 120.044 120.500 0.029 0.000 2.123 114 R HA 0.214 4.554 4.340 -0.000 0.000 0.209 114 R C 2.427 178.780 176.300 0.088 0.000 1.078 114 R CA 0.156 56.280 56.100 0.040 0.000 1.028 114 R CB -0.129 30.177 30.300 0.010 0.000 0.939 114 R HN 0.256 nan 8.270 nan 0.000 0.463 115 R N 0.412 120.939 120.500 0.044 0.000 2.090 115 R HA 0.020 4.359 4.340 -0.000 0.000 0.228 115 R C 1.986 178.282 176.300 -0.006 0.000 1.110 115 R CA 0.954 57.068 56.100 0.022 0.000 0.973 115 R CB -0.165 30.138 30.300 0.005 0.000 0.869 115 R HN 0.233 nan 8.270 nan 0.000 0.440 116 L N 0.376 121.599 121.223 0.001 0.000 2.549 116 L HA -0.140 4.200 4.340 -0.000 0.000 0.230 116 L C 1.640 178.498 176.870 -0.021 0.000 1.162 116 L CA 0.498 55.310 54.840 -0.046 0.000 0.834 116 L CB -0.172 41.887 42.059 0.000 0.000 0.947 116 L HN 0.252 nan 8.230 nan 0.000 0.452 117 F N 0.159 120.042 119.950 -0.111 0.000 2.530 117 F HA -0.024 4.503 4.527 -0.000 0.000 0.292 117 F C 2.116 177.847 175.800 -0.116 0.000 1.109 117 F CA 0.778 58.716 58.000 -0.104 0.000 1.450 117 F CB 0.060 39.013 39.000 -0.079 0.000 1.114 117 F HN -0.126 nan 8.300 nan 0.000 0.560 118 K N -0.130 120.166 120.400 -0.173 0.000 2.103 118 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 118 K C 2.114 178.547 176.600 -0.279 0.000 1.052 118 K CA 0.573 56.724 56.287 -0.228 0.000 0.945 118 K CB -0.122 32.323 32.500 -0.091 0.000 0.722 118 K HN 0.037 nan 8.250 nan 0.000 0.443 119 R N 1.307 121.596 120.500 -0.351 0.000 2.143 119 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 119 R C 1.293 177.348 176.300 -0.409 0.000 1.126 119 R CA 0.734 56.482 56.100 -0.587 0.000 0.927 119 R CB -1.393 28.424 30.300 -0.806 0.000 0.860 119 R HN 0.214 nan 8.270 nan 0.000 0.433 120 L N 2.531 123.540 121.223 -0.356 0.000 2.578 120 L HA -0.015 4.325 4.340 -0.000 0.000 0.279 120 L C -0.248 176.462 176.870 -0.266 0.000 1.227 120 L CA 0.701 55.378 54.840 -0.272 0.000 0.900 120 L CB 0.016 41.917 42.059 -0.264 0.000 1.144 120 L HN 0.013 nan 8.230 nan 0.000 0.496 121 K N 3.876 124.187 120.400 -0.149 0.000 2.502 121 K HA 0.549 4.869 4.320 -0.000 0.000 0.254 121 K C -1.404 175.085 176.600 -0.185 0.000 0.947 121 K CA -0.415 55.774 56.287 -0.163 0.000 0.834 121 K CB 1.547 34.060 32.500 0.023 0.000 1.112 121 K HN 0.430 nan 8.250 nan 0.000 0.427 122 V N 5.577 125.234 119.914 -0.429 0.000 2.555 122 V HA 0.602 4.722 4.120 -0.000 0.000 0.302 122 V C -1.205 174.518 176.094 -0.619 0.000 1.038 122 V CA -0.624 61.478 62.300 -0.331 0.000 0.887 122 V CB 1.220 32.934 31.823 -0.182 0.000 0.991 122 V HN 0.656 nan 8.190 nan 0.000 0.434 123 Y N 1.441 121.766 120.300 0.041 0.000 2.581 123 Y HA 0.709 5.259 4.550 -0.000 0.000 0.345 123 Y C 0.339 176.267 175.900 0.047 0.000 1.036 123 Y CA -1.499 56.631 58.100 0.049 0.000 1.042 123 Y CB 1.790 40.294 38.460 0.073 0.000 1.289 123 Y HN 0.550 nan 8.280 nan 0.000 0.471 124 A N 1.167 124.115 122.820 0.213 0.000 3.202 124 A HA 0.536 4.856 4.320 -0.000 0.000 0.258 124 A C 0.939 178.595 177.584 0.120 0.000 1.572 124 A CA 0.306 52.422 52.037 0.131 0.000 1.241 124 A CB -1.387 17.674 19.000 0.102 0.000 1.127 124 A HN 0.969 nan 8.150 nan 0.000 0.648 125 G N 1.372 110.250 108.800 0.129 0.000 2.913 125 G HA2 0.320 4.280 3.960 -0.000 0.000 0.145 125 G HA3 0.320 4.280 3.960 -0.000 0.000 0.145 125 G C -1.502 173.436 174.900 0.063 0.000 1.801 125 G CA -0.362 44.792 45.100 0.090 0.000 1.033 125 G HN 0.459 nan 8.290 nan 0.000 0.495 126 P HA 0.113 nan 4.420 nan 0.000 0.278 126 P C -1.027 176.312 177.300 0.065 0.000 1.270 126 P CA 0.596 63.734 63.100 0.063 0.000 0.800 126 P CB 0.038 31.768 31.700 0.050 0.000 1.142 127 D N -2.402 118.054 120.400 0.093 0.000 4.280 127 D HA -0.097 4.543 4.640 -0.000 0.000 0.225 127 D C -0.284 176.025 176.300 0.015 0.000 1.273 127 D CA 0.402 54.438 54.000 0.061 0.000 0.948 127 D CB -1.782 39.015 40.800 -0.005 0.000 0.545 127 D HN 0.590 nan 8.370 nan 0.000 0.247 128 H N 0.618 119.590 119.070 -0.165 0.000 2.410 128 H HA 0.385 4.940 4.556 -0.000 0.000 0.232 128 H C -2.649 172.517 175.328 -0.270 0.000 1.535 128 H CA -2.392 53.441 56.048 -0.358 0.000 1.310 128 H CB -0.088 29.591 29.762 -0.138 0.000 1.518 128 H HN 0.087 nan 8.280 nan 0.000 0.545 129 P HA -0.116 nan 4.420 nan 0.000 0.220 129 P C -0.145 177.125 177.300 -0.051 0.000 1.000 129 P CA 1.228 64.190 63.100 -0.230 0.000 1.063 129 P CB -0.684 30.916 31.700 -0.168 0.000 1.023 130 H N 1.523 120.424 119.070 -0.282 0.000 5.996 130 H HA 0.084 4.640 4.556 -0.000 0.000 0.858 130 H C -1.996 173.199 175.328 -0.222 0.000 1.986 130 H CA -0.576 55.364 56.048 -0.179 0.000 1.447 130 H CB -0.841 28.882 29.762 -0.065 0.000 4.474 130 H HN 0.262 nan 8.280 nan 0.000 0.647 131 Q N 3.957 123.593 119.800 -0.272 0.000 2.465 131 Q HA 0.753 5.093 4.340 -0.000 0.000 0.237 131 Q C -0.428 175.409 176.000 -0.271 0.000 1.051 131 Q CA 0.396 56.019 55.803 -0.300 0.000 0.874 131 Q CB 0.535 29.147 28.738 -0.210 0.000 1.207 131 Q HN 0.681 nan 8.270 nan 0.000 0.508 132 A N 3.479 126.074 122.820 -0.376 0.000 2.653 132 A HA 0.427 4.747 4.320 -0.000 0.000 0.248 132 A C 0.025 177.375 177.584 -0.389 0.000 1.211 132 A CA 0.512 52.320 52.037 -0.382 0.000 0.991 132 A CB 0.367 19.062 19.000 -0.509 0.000 1.252 132 A HN 0.687 nan 8.150 nan 0.000 0.593 133 Q N -1.020 118.587 119.800 -0.323 0.000 2.953 133 Q HA 0.099 4.439 4.340 -0.000 0.000 0.293 133 Q C -1.899 174.045 176.000 -0.094 0.000 0.884 133 Q CA -0.028 55.664 55.803 -0.185 0.000 0.891 133 Q CB -0.006 28.626 28.738 -0.176 0.000 1.683 133 Q HN 0.850 nan 8.270 nan 0.000 0.578 134 R N -0.425 120.080 120.500 0.008 0.000 2.569 134 R HA 0.250 4.590 4.340 -0.000 0.000 0.178 134 R C -2.980 173.360 176.300 0.066 0.000 1.321 134 R CA -1.041 55.108 56.100 0.081 0.000 0.800 134 R CB -0.053 30.332 30.300 0.140 0.000 1.425 134 R HN 0.251 nan 8.270 nan 0.000 0.423 135 P HA -0.072 nan 4.420 nan 0.000 0.238 135 P C -0.306 177.024 177.300 0.049 0.000 1.679 135 P CA 0.222 63.358 63.100 0.060 0.000 1.080 135 P CB 0.145 31.889 31.700 0.074 0.000 1.961 136 E N 2.213 122.433 120.200 0.033 0.000 2.975 136 E HA -0.156 4.194 4.350 -0.000 0.000 0.269 136 E C -0.072 176.539 176.600 0.019 0.000 0.905 136 E CA 0.913 57.322 56.400 0.015 0.000 0.967 136 E CB 0.440 30.144 29.700 0.006 0.000 0.925 136 E HN 0.271 nan 8.360 nan 0.000 0.507 137 K N 2.972 123.381 120.400 0.014 0.000 2.288 137 K HA 0.664 4.984 4.320 -0.000 0.000 0.234 137 K C -0.283 176.320 176.600 0.006 0.000 1.037 137 K CA -0.740 55.554 56.287 0.013 0.000 0.914 137 K CB 0.895 33.402 32.500 0.012 0.000 1.197 137 K HN 0.398 nan 8.250 nan 0.000 0.471 138 L N 0.000 121.226 121.223 0.004 0.000 2.949 138 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 138 L CA 0.000 54.841 54.840 0.001 0.000 0.813 138 L CB 0.000 42.062 42.059 0.005 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502