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 1kkc_1_A DATA FIRST_RESID 14 DATA SEQUENCE QQYTLPPLPY PYDALQPYIS QQIMELHHKK HHQTYVNGLN AALEAQKKAA DATA SEQUENCE EATDVPKLVS VQQAIKFNGG GHINHSLFWK NLAPEKSGGG KIDQAPVLKA DATA SEQUENCE AIEQRWGSFD KFKDAFNTTL LGIQGSGWGW LVTDGPKGKL DITTTHDQDP DATA SEQUENCE VTGAAPVFGV DMWEHAYYLQ YLNDKASYAK GIWNVINWAE AENRYIAGDK 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 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 175.788 176.000 -0.353 0.000 1.003 14 Q CA 0.000 55.670 55.803 -0.221 0.000 1.022 14 Q CB 0.000 28.609 28.738 -0.215 0.000 1.108 15 Q N 3.021 122.693 119.800 -0.214 0.000 2.271 15 Q HA 0.189 4.527 4.340 -0.003 0.000 0.273 15 Q C -1.430 174.460 176.000 -0.184 0.000 1.051 15 Q CA 0.299 56.000 55.803 -0.169 0.000 0.901 15 Q CB 0.334 29.032 28.738 -0.067 0.000 1.174 15 Q HN 0.401 nan 8.270 nan 0.000 0.385 16 Y N 2.266 122.573 120.300 0.013 0.000 2.578 16 Y HA 0.197 4.745 4.550 -0.003 0.000 0.339 16 Y C 0.944 176.817 175.900 -0.045 0.000 1.231 16 Y CA 0.597 58.707 58.100 0.017 0.000 1.461 16 Y CB 0.759 39.228 38.460 0.015 0.000 1.323 16 Y HN 0.700 nan 8.280 nan 0.000 0.590 17 T N 0.120 114.754 114.554 0.133 0.000 2.901 17 T HA 0.498 4.846 4.350 -0.003 0.000 0.293 17 T C -1.143 173.555 174.700 -0.004 0.000 1.084 17 T CA -1.157 60.957 62.100 0.023 0.000 1.008 17 T CB 1.335 70.218 68.868 0.024 0.000 1.170 17 T HN 0.440 nan 8.240 nan 0.000 0.509 18 L N 3.646 124.812 121.223 -0.094 0.000 2.433 18 L HA 0.404 4.742 4.340 -0.003 0.000 0.275 18 L C -2.091 174.783 176.870 0.006 0.000 1.128 18 L CA -1.601 53.135 54.840 -0.173 0.000 0.875 18 L CB -0.017 41.858 42.059 -0.307 0.000 1.171 18 L HN 0.499 nan 8.230 nan 0.000 0.463 19 P HA 0.243 nan 4.420 nan 0.000 0.276 19 P C -2.672 174.753 177.300 0.209 0.000 1.243 19 P CA -1.276 61.946 63.100 0.203 0.000 0.768 19 P CB 0.275 32.156 31.700 0.302 0.000 0.856 20 P HA 0.122 nan 4.420 nan 0.000 0.270 20 P C 0.239 177.394 177.300 -0.241 0.000 1.223 20 P CA 0.010 63.102 63.100 -0.013 0.000 0.785 20 P CB 0.452 32.123 31.700 -0.047 0.000 0.923 21 L N 3.796 124.661 121.223 -0.597 0.000 2.452 21 L HA 0.182 4.520 4.340 -0.003 0.000 0.267 21 L C -0.999 175.453 176.870 -0.696 0.000 1.188 21 L CA -1.235 53.083 54.840 -0.870 0.000 0.821 21 L CB 0.400 41.717 42.059 -1.238 0.000 1.102 21 L HN 0.396 nan 8.230 nan 0.000 0.470 22 P HA 0.071 nan 4.420 nan 0.000 0.257 22 P C -1.301 175.742 177.300 -0.427 0.000 1.325 22 P CA 0.401 63.199 63.100 -0.503 0.000 0.850 22 P CB 0.110 31.634 31.700 -0.293 0.000 1.324 23 Y N -3.942 116.242 120.300 -0.193 0.000 2.677 23 Y HA 0.664 5.212 4.550 -0.003 0.000 0.334 23 Y C -3.089 172.653 175.900 -0.264 0.000 1.196 23 Y CA -3.874 54.124 58.100 -0.170 0.000 1.059 23 Y CB -0.671 37.719 38.460 -0.117 0.000 1.315 23 Y HN -0.365 nan 8.280 nan 0.000 0.455 24 P HA 0.079 nan 4.420 nan 0.000 0.269 24 P C 0.079 177.363 177.300 -0.026 0.000 1.217 24 P CA 0.175 63.243 63.100 -0.053 0.000 0.783 24 P CB 0.487 32.205 31.700 0.030 0.000 0.898 25 Y N 0.714 121.038 120.300 0.040 0.000 2.483 25 Y HA -0.166 4.383 4.550 -0.002 0.000 0.291 25 Y C 1.759 177.697 175.900 0.063 0.000 1.143 25 Y CA 1.627 59.751 58.100 0.040 0.000 1.289 25 Y CB -0.556 37.910 38.460 0.010 0.000 0.983 25 Y HN 0.405 nan 8.280 nan 0.000 0.556 26 D N -1.756 118.749 120.400 0.174 0.000 2.398 26 D HA 0.150 4.788 4.640 -0.003 0.000 0.210 26 D C 1.693 178.031 176.300 0.062 0.000 1.094 26 D CA 0.603 54.669 54.000 0.111 0.000 0.839 26 D CB -0.450 40.401 40.800 0.086 0.000 0.963 26 D HN 0.135 nan 8.370 nan 0.000 0.506 27 A N 0.561 123.410 122.820 0.048 0.000 2.121 27 A HA 0.043 4.362 4.320 -0.003 0.000 0.218 27 A C 1.965 179.505 177.584 -0.073 0.000 1.154 27 A CA 0.585 52.612 52.037 -0.017 0.000 0.679 27 A CB -0.532 18.452 19.000 -0.025 0.000 0.795 27 A HN 0.349 nan 8.150 nan 0.000 0.458 28 L N -0.517 120.675 121.223 -0.052 0.000 2.667 28 L HA 0.110 4.448 4.340 -0.003 0.000 0.232 28 L C 0.390 177.316 176.870 0.094 0.000 1.138 28 L CA -0.275 54.561 54.840 -0.006 0.000 0.921 28 L CB -0.214 41.829 42.059 -0.026 0.000 1.180 28 L HN 0.428 nan 8.230 nan 0.000 0.487 29 Q N 1.927 121.751 119.800 0.040 0.000 2.394 29 Q HA 0.112 4.450 4.340 -0.003 0.000 0.248 29 Q C -1.426 174.500 176.000 -0.123 0.000 0.992 29 Q CA -1.343 54.444 55.803 -0.026 0.000 0.888 29 Q CB 0.783 29.508 28.738 -0.022 0.000 1.257 29 Q HN -0.029 nan 8.270 nan 0.000 0.462 30 P HA -0.014 nan 4.420 nan 0.000 0.256 30 P C -0.259 176.786 177.300 -0.426 0.000 1.384 30 P CA 0.534 63.408 63.100 -0.377 0.000 0.879 30 P CB 0.207 31.680 31.700 -0.378 0.000 1.403 31 Y N 0.578 120.952 120.300 0.122 0.000 2.314 31 Y HA 0.193 4.742 4.550 -0.003 0.000 0.294 31 Y C 1.576 177.674 175.900 0.330 0.000 1.119 31 Y CA 0.599 58.830 58.100 0.218 0.000 1.179 31 Y CB 0.027 38.565 38.460 0.130 0.000 1.025 31 Y HN -0.133 nan 8.280 nan 0.000 0.541 32 I N 0.240 121.002 120.570 0.320 0.000 2.534 32 I HA 0.190 4.359 4.170 -0.003 0.000 0.286 32 I C -0.283 175.958 176.117 0.207 0.000 1.094 32 I CA -1.000 60.505 61.300 0.341 0.000 1.055 32 I CB 1.705 39.934 38.000 0.383 0.000 1.225 32 I HN -0.101 nan 8.210 nan 0.000 0.435 33 S N 4.306 120.104 115.700 0.163 0.000 2.589 33 S HA 0.035 4.504 4.470 -0.003 0.000 0.265 33 S C 0.930 175.612 174.600 0.138 0.000 1.342 33 S CA -0.108 58.153 58.200 0.102 0.000 1.005 33 S CB 1.501 64.734 63.200 0.055 0.000 0.909 33 S HN 0.825 nan 8.310 nan 0.000 0.555 34 Q N 0.316 120.179 119.800 0.106 0.000 2.119 34 Q HA -0.217 4.121 4.340 -0.003 0.000 0.201 34 Q C 2.245 178.306 176.000 0.103 0.000 0.972 34 Q CA 1.586 57.467 55.803 0.129 0.000 0.847 34 Q CB -0.261 28.534 28.738 0.095 0.000 0.903 34 Q HN 0.935 nan 8.270 nan 0.000 0.433 35 Q N 0.206 120.047 119.800 0.069 0.000 2.050 35 Q HA -0.179 4.159 4.340 -0.003 0.000 0.202 35 Q C 2.078 178.132 176.000 0.091 0.000 0.980 35 Q CA 1.650 57.481 55.803 0.047 0.000 0.840 35 Q CB -0.099 28.660 28.738 0.035 0.000 0.898 35 Q HN 0.518 nan 8.270 nan 0.000 0.424 36 I N 0.202 120.859 120.570 0.144 0.000 2.142 36 I HA -0.314 3.854 4.170 -0.003 0.000 0.240 36 I C 2.377 178.686 176.117 0.321 0.000 1.078 36 I CA 0.835 62.264 61.300 0.216 0.000 1.343 36 I CB -0.281 37.864 38.000 0.243 0.000 1.046 36 I HN 0.346 nan 8.210 nan 0.000 0.405 37 M N 0.291 120.089 119.600 0.329 0.000 2.082 37 M HA -0.232 4.247 4.480 -0.003 0.000 0.258 37 M C 2.167 178.666 176.300 0.331 0.000 1.069 37 M CA 1.863 57.398 55.300 0.392 0.000 1.102 37 M CB -1.318 31.513 32.600 0.385 0.000 1.336 37 M HN 0.280 nan 8.290 nan 0.000 0.404 38 E N 0.156 120.403 120.200 0.080 0.000 2.031 38 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 38 E C 2.227 178.797 176.600 -0.050 0.000 0.994 38 E CA 1.099 57.319 56.400 -0.300 0.000 0.800 38 E CB -0.263 29.186 29.700 -0.419 0.000 0.752 38 E HN 0.428 nan 8.360 nan 0.000 0.447 39 L N 0.103 121.354 121.223 0.046 0.000 2.056 39 L HA -0.192 4.146 4.340 -0.003 0.000 0.207 39 L C 2.636 179.637 176.870 0.217 0.000 1.078 39 L CA 1.368 56.243 54.840 0.059 0.000 0.749 39 L CB -0.538 41.564 42.059 0.071 0.000 0.901 39 L HN 0.280 nan 8.230 nan 0.000 0.433 40 H N -1.602 117.642 119.070 0.290 0.000 2.387 40 H HA -0.245 4.309 4.556 -0.003 0.000 0.299 40 H C 2.346 178.016 175.328 0.569 0.000 1.099 40 H CA 1.735 58.066 56.048 0.471 0.000 1.315 40 H CB 0.346 30.501 29.762 0.655 0.000 1.380 40 H HN 0.342 nan 8.280 nan 0.000 0.513 41 H N 0.338 119.633 119.070 0.375 0.000 2.320 41 H HA 0.054 4.608 4.556 -0.003 0.000 0.309 41 H C 2.008 177.424 175.328 0.148 0.000 1.057 41 H CA 1.384 57.571 56.048 0.231 0.000 1.374 41 H CB 0.232 29.937 29.762 -0.094 0.000 1.421 41 H HN 0.125 nan 8.280 nan 0.000 0.532 42 K N -0.069 120.340 120.400 0.014 0.000 2.365 42 K HA -0.042 4.277 4.320 -0.003 0.000 0.199 42 K C 1.526 178.030 176.600 -0.160 0.000 1.045 42 K CA 0.806 57.010 56.287 -0.139 0.000 0.962 42 K CB 0.394 32.826 32.500 -0.114 0.000 0.759 42 K HN 0.164 nan 8.250 nan 0.000 0.469 43 K N -0.328 119.977 120.400 -0.158 0.000 2.267 43 K HA 0.103 4.421 4.320 -0.003 0.000 0.213 43 K C 2.033 178.406 176.600 -0.377 0.000 1.060 43 K CA 0.654 56.764 56.287 -0.294 0.000 0.935 43 K CB -0.417 31.837 32.500 -0.409 0.000 1.096 43 K HN 0.116 nan 8.250 nan 0.000 0.468 44 H N 0.519 119.473 119.070 -0.193 0.000 2.270 44 H HA -0.090 4.464 4.556 -0.002 0.000 0.299 44 H C 2.205 177.236 175.328 -0.495 0.000 1.077 44 H CA 1.676 57.480 56.048 -0.407 0.000 1.294 44 H CB -0.382 29.122 29.762 -0.430 0.000 1.371 44 H HN 0.432 nan 8.280 nan 0.000 0.491 45 H N 0.384 119.360 119.070 -0.157 0.000 2.353 45 H HA -0.162 4.392 4.556 -0.003 0.000 0.300 45 H C 2.472 177.722 175.328 -0.130 0.000 1.090 45 H CA 1.191 57.186 56.048 -0.089 0.000 1.327 45 H CB 0.436 30.348 29.762 0.250 0.000 1.383 45 H HN 0.176 nan 8.280 nan 0.000 0.508 46 Q N 0.246 119.960 119.800 -0.144 0.000 2.135 46 Q HA -0.118 4.220 4.340 -0.003 0.000 0.204 46 Q C 2.175 178.064 176.000 -0.184 0.000 0.981 46 Q CA 2.301 57.971 55.803 -0.221 0.000 0.856 46 Q CB -0.316 28.290 28.738 -0.220 0.000 0.902 46 Q HN 0.374 nan 8.270 nan 0.000 0.425 47 T N -0.191 114.215 114.554 -0.247 0.000 2.746 47 T HA -0.135 4.213 4.350 -0.003 0.000 0.267 47 T C 1.076 175.679 174.700 -0.161 0.000 1.039 47 T CA 1.454 63.409 62.100 -0.242 0.000 1.142 47 T CB -0.410 68.250 68.868 -0.347 0.000 0.866 47 T HN 0.335 nan 8.240 nan 0.000 0.444 48 Y N 1.027 121.301 120.300 -0.043 0.000 2.293 48 Y HA -0.034 4.515 4.550 -0.002 0.000 0.291 48 Y C 2.514 178.366 175.900 -0.081 0.000 1.137 48 Y CA -0.378 57.687 58.100 -0.058 0.000 1.202 48 Y CB -1.194 37.215 38.460 -0.085 0.000 0.990 48 Y HN 0.036 nan 8.280 nan 0.000 0.537 49 V N 0.444 120.350 119.914 -0.014 0.000 2.270 49 V HA -0.302 3.816 4.120 -0.003 0.000 0.245 49 V C 1.804 177.858 176.094 -0.067 0.000 1.043 49 V CA 2.179 64.369 62.300 -0.184 0.000 1.014 49 V CB -0.767 30.882 31.823 -0.289 0.000 0.645 49 V HN 0.474 nan 8.190 nan 0.000 0.447 50 N N 0.471 119.141 118.700 -0.050 0.000 2.104 50 N HA -0.150 4.588 4.740 -0.003 0.000 0.190 50 N C 1.928 177.455 175.510 0.029 0.000 1.024 50 N CA 1.235 54.276 53.050 -0.015 0.000 0.853 50 N CB -0.418 38.050 38.487 -0.032 0.000 1.008 50 N HN 0.538 nan 8.380 nan 0.000 0.424 51 G N 1.483 110.317 108.800 0.055 0.000 2.422 51 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.218 51 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.218 51 G C 1.482 176.446 174.900 0.107 0.000 1.146 51 G CA 0.336 45.501 45.100 0.108 0.000 0.769 51 G HN 0.140 nan 8.290 nan 0.000 0.547 52 L N 1.253 122.525 121.223 0.082 0.000 2.027 52 L HA 0.034 4.372 4.340 -0.003 0.000 0.206 52 L C 2.270 179.202 176.870 0.103 0.000 1.074 52 L CA 1.763 56.642 54.840 0.065 0.000 0.745 52 L CB -0.756 41.291 42.059 -0.018 0.000 0.898 52 L HN 0.075 nan 8.230 nan 0.000 0.433 53 N N 0.334 119.102 118.700 0.114 0.000 2.069 53 N HA -0.166 4.572 4.740 -0.003 0.000 0.191 53 N C 1.814 177.378 175.510 0.091 0.000 1.031 53 N CA 1.729 54.858 53.050 0.131 0.000 0.852 53 N CB -0.465 38.079 38.487 0.095 0.000 1.018 53 N HN 0.540 nan 8.380 nan 0.000 0.423 54 A N 0.953 123.816 122.820 0.072 0.000 1.930 54 A HA 0.074 4.392 4.320 -0.003 0.000 0.217 54 A C 2.390 180.014 177.584 0.067 0.000 1.175 54 A CA 1.799 53.872 52.037 0.060 0.000 0.627 54 A CB -0.721 18.311 19.000 0.054 0.000 0.815 54 A HN 0.326 nan 8.150 nan 0.000 0.443 55 A N -0.034 122.834 122.820 0.081 0.000 1.858 55 A HA -0.058 4.260 4.320 -0.003 0.000 0.216 55 A C 2.163 179.793 177.584 0.076 0.000 1.190 55 A CA 1.519 53.605 52.037 0.081 0.000 0.617 55 A CB -0.692 18.365 19.000 0.095 0.000 0.827 55 A HN 0.464 nan 8.150 nan 0.000 0.443 56 L N -0.793 120.484 121.223 0.090 0.000 2.083 56 L HA -0.208 4.130 4.340 -0.003 0.000 0.209 56 L C 2.677 179.590 176.870 0.073 0.000 1.083 56 L CA 1.747 56.642 54.840 0.093 0.000 0.752 56 L CB -0.499 41.643 42.059 0.139 0.000 0.899 56 L HN 0.504 nan 8.230 nan 0.000 0.433 57 E N 0.700 120.941 120.200 0.067 0.000 2.077 57 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 57 E C 2.099 178.724 176.600 0.042 0.000 0.989 57 E CA 1.591 58.020 56.400 0.049 0.000 0.800 57 E CB -0.100 29.625 29.700 0.042 0.000 0.746 57 E HN 0.357 nan 8.360 nan 0.000 0.452 58 A N 0.557 123.404 122.820 0.045 0.000 1.898 58 A HA -0.221 4.097 4.320 -0.003 0.000 0.216 58 A C 2.264 179.871 177.584 0.038 0.000 1.181 58 A CA 1.754 53.815 52.037 0.040 0.000 0.620 58 A CB -0.738 18.288 19.000 0.043 0.000 0.819 58 A HN 0.453 nan 8.150 nan 0.000 0.442 59 Q N -0.155 119.672 119.800 0.044 0.000 2.124 59 Q HA -0.219 4.120 4.340 -0.003 0.000 0.202 59 Q C 2.144 178.166 176.000 0.036 0.000 0.977 59 Q CA 1.893 57.721 55.803 0.041 0.000 0.850 59 Q CB -0.166 28.600 28.738 0.047 0.000 0.901 59 Q HN 0.691 nan 8.270 nan 0.000 0.429 60 K N 0.126 120.549 120.400 0.038 0.000 2.002 60 K HA -0.183 4.136 4.320 -0.003 0.000 0.209 60 K C 1.994 178.609 176.600 0.025 0.000 1.048 60 K CA 1.329 57.635 56.287 0.032 0.000 0.930 60 K CB 0.069 32.588 32.500 0.032 0.000 0.714 60 K HN 0.015 nan 8.250 nan 0.000 0.438 61 K N 0.405 120.820 120.400 0.025 0.000 2.057 61 K HA -0.099 4.219 4.320 -0.003 0.000 0.207 61 K C 2.154 178.765 176.600 0.019 0.000 1.049 61 K CA 1.352 57.652 56.287 0.020 0.000 0.931 61 K CB -0.475 32.037 32.500 0.020 0.000 0.714 61 K HN 0.295 nan 8.250 nan 0.000 0.440 62 A N 1.422 124.255 122.820 0.022 0.000 1.902 62 A HA -0.098 4.220 4.320 -0.003 0.000 0.217 62 A C 2.416 180.012 177.584 0.019 0.000 1.181 62 A CA 2.116 54.165 52.037 0.020 0.000 0.623 62 A CB -0.576 18.438 19.000 0.023 0.000 0.818 62 A HN 0.307 nan 8.150 nan 0.000 0.443 63 A N -0.159 122.674 122.820 0.020 0.000 1.898 63 A HA -0.155 4.163 4.320 -0.003 0.000 0.216 63 A C 1.900 179.493 177.584 0.016 0.000 1.181 63 A CA 1.571 53.619 52.037 0.019 0.000 0.620 63 A CB -0.531 18.481 19.000 0.021 0.000 0.819 63 A HN 0.632 nan 8.150 nan 0.000 0.442 64 E N -0.313 119.897 120.200 0.016 0.000 2.153 64 E HA -0.092 4.256 4.350 -0.003 0.000 0.194 64 E C 1.938 178.545 176.600 0.012 0.000 0.988 64 E CA 0.942 57.350 56.400 0.013 0.000 0.811 64 E CB -0.219 29.488 29.700 0.013 0.000 0.746 64 E HN 0.609 nan 8.360 nan 0.000 0.466 65 A N 0.452 123.280 122.820 0.013 0.000 2.251 65 A HA 0.025 4.343 4.320 -0.003 0.000 0.209 65 A C 0.856 178.447 177.584 0.011 0.000 1.187 65 A CA 0.565 52.609 52.037 0.011 0.000 0.823 65 A CB -0.119 18.889 19.000 0.012 0.000 0.846 65 A HN 0.126 nan 8.150 nan 0.000 0.486 66 T N 0.703 115.265 114.554 0.012 0.000 4.096 66 T HA -0.146 4.203 4.350 -0.003 0.000 0.343 66 T C -0.172 174.535 174.700 0.012 0.000 0.756 66 T CA 1.072 63.178 62.100 0.011 0.000 1.914 66 T CB -1.659 67.215 68.868 0.010 0.000 1.873 66 T HN 0.687 nan 8.240 nan 0.000 0.850 67 D N 1.203 121.611 120.400 0.013 0.000 2.468 67 D HA 0.354 4.992 4.640 -0.003 0.000 0.218 67 D C 1.366 177.675 176.300 0.014 0.000 1.155 67 D CA -0.298 53.710 54.000 0.013 0.000 0.924 67 D CB 0.836 41.645 40.800 0.014 0.000 1.029 67 D HN 0.193 nan 8.370 nan 0.000 0.515 68 V N 5.044 124.966 119.914 0.013 0.000 2.332 68 V HA -0.165 3.953 4.120 -0.003 0.000 0.248 68 V C -0.683 175.420 176.094 0.015 0.000 1.055 68 V CA 1.337 63.645 62.300 0.014 0.000 1.038 68 V CB -1.377 30.453 31.823 0.012 0.000 0.651 68 V HN 0.458 nan 8.190 nan 0.000 0.450 69 P HA -0.169 nan 4.420 nan 0.000 0.215 69 P C 1.699 179.008 177.300 0.017 0.000 1.153 69 P CA 1.407 64.515 63.100 0.014 0.000 0.853 69 P CB -0.011 31.696 31.700 0.012 0.000 0.788 70 K N 0.007 120.417 120.400 0.017 0.000 2.026 70 K HA -0.091 4.228 4.320 -0.003 0.000 0.208 70 K C 1.990 178.605 176.600 0.024 0.000 1.048 70 K CA 1.379 57.678 56.287 0.020 0.000 0.929 70 K CB -1.266 31.245 32.500 0.019 0.000 0.713 70 K HN 0.015 nan 8.250 nan 0.000 0.439 71 L N -0.216 121.021 121.223 0.023 0.000 2.042 71 L HA -0.206 4.132 4.340 -0.003 0.000 0.210 71 L C 2.229 179.115 176.870 0.027 0.000 1.076 71 L CA 1.106 55.962 54.840 0.025 0.000 0.749 71 L CB -0.431 41.641 42.059 0.022 0.000 0.893 71 L HN 0.018 nan 8.230 nan 0.000 0.432 72 V N -0.516 119.412 119.914 0.024 0.000 2.379 72 V HA -0.231 3.887 4.120 -0.003 0.000 0.245 72 V C 2.647 178.757 176.094 0.027 0.000 1.044 72 V CA 1.799 64.114 62.300 0.024 0.000 1.036 72 V CB -0.425 31.410 31.823 0.020 0.000 0.664 72 V HN 0.630 nan 8.190 nan 0.000 0.453 73 S N -0.080 115.635 115.700 0.025 0.000 2.368 73 S HA -0.180 4.288 4.470 -0.003 0.000 0.225 73 S C 2.020 176.641 174.600 0.034 0.000 1.030 73 S CA 1.659 59.875 58.200 0.026 0.000 0.999 73 S CB -0.688 62.526 63.200 0.023 0.000 0.844 73 S HN 0.334 nan 8.310 nan 0.000 0.459 74 V N 2.609 122.546 119.914 0.038 0.000 2.913 74 V HA -0.130 3.989 4.120 -0.003 0.000 0.260 74 V C 2.850 178.977 176.094 0.056 0.000 1.098 74 V CA 1.952 64.281 62.300 0.048 0.000 1.121 74 V CB -0.662 31.189 31.823 0.046 0.000 0.714 74 V HN 0.672 nan 8.190 nan 0.000 0.487 75 Q N 0.343 120.172 119.800 0.049 0.000 2.112 75 Q HA -0.331 4.007 4.340 -0.003 0.000 0.206 75 Q C 2.156 178.196 176.000 0.067 0.000 0.987 75 Q CA 2.739 58.573 55.803 0.052 0.000 0.858 75 Q CB -0.423 28.339 28.738 0.041 0.000 0.905 75 Q HN 0.722 nan 8.270 nan 0.000 0.420 76 Q N 0.201 120.042 119.800 0.068 0.000 2.124 76 Q HA -0.041 4.297 4.340 -0.003 0.000 0.202 76 Q C 1.894 177.974 176.000 0.134 0.000 0.977 76 Q CA 2.194 58.048 55.803 0.086 0.000 0.850 76 Q CB -0.644 28.127 28.738 0.055 0.000 0.901 76 Q HN 0.469 nan 8.270 nan 0.000 0.429 77 A N -0.028 122.866 122.820 0.123 0.000 1.898 77 A HA -0.096 4.223 4.320 -0.003 0.000 0.216 77 A C 2.143 179.833 177.584 0.177 0.000 1.181 77 A CA 1.330 53.470 52.037 0.170 0.000 0.620 77 A CB -0.641 18.435 19.000 0.127 0.000 0.819 77 A HN 0.450 nan 8.150 nan 0.000 0.442 78 I N -0.418 120.223 120.570 0.118 0.000 2.179 78 I HA -0.275 3.893 4.170 -0.003 0.000 0.242 78 I C 2.562 178.727 176.117 0.079 0.000 1.088 78 I CA 1.919 63.271 61.300 0.086 0.000 1.357 78 I CB -0.257 37.780 38.000 0.062 0.000 1.051 78 I HN 0.407 nan 8.210 nan 0.000 0.409 79 K N 0.875 121.333 120.400 0.097 0.000 2.032 79 K HA -0.253 4.065 4.320 -0.003 0.000 0.209 79 K C 2.280 178.953 176.600 0.123 0.000 1.048 79 K CA 1.800 58.140 56.287 0.089 0.000 0.927 79 K CB -0.268 32.293 32.500 0.102 0.000 0.712 79 K HN 0.120 nan 8.250 nan 0.000 0.441 80 F N 1.941 121.914 119.950 0.038 0.000 2.060 80 F HA -0.125 4.400 4.527 -0.003 0.000 0.295 80 F C 1.568 177.361 175.800 -0.011 0.000 1.120 80 F CA 2.150 60.178 58.000 0.046 0.000 1.205 80 F CB -0.502 38.567 39.000 0.114 0.000 0.986 80 F HN 0.158 nan 8.300 nan 0.000 0.470 81 N N -0.290 118.453 118.700 0.071 0.000 2.216 81 N HA -0.041 4.697 4.740 -0.003 0.000 0.183 81 N C 2.068 177.538 175.510 -0.066 0.000 1.017 81 N CA 1.110 54.160 53.050 -0.001 0.000 0.861 81 N CB -0.732 37.860 38.487 0.176 0.000 0.986 81 N HN 0.417 nan 8.380 nan 0.000 0.428 82 G N 0.110 108.885 108.800 -0.040 0.000 2.402 82 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.216 82 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.216 82 G C 1.547 176.374 174.900 -0.122 0.000 1.162 82 G CA 0.859 45.918 45.100 -0.069 0.000 0.777 82 G HN 0.392 nan 8.290 nan 0.000 0.539 83 G N 0.688 109.389 108.800 -0.165 0.000 2.408 83 G HA2 0.097 4.056 3.960 -0.003 0.000 0.217 83 G HA3 0.097 4.056 3.960 -0.003 0.000 0.217 83 G C 1.735 176.432 174.900 -0.337 0.000 1.150 83 G CA 1.302 46.264 45.100 -0.230 0.000 0.776 83 G HN 0.564 nan 8.290 nan 0.000 0.542 84 G N -0.525 107.982 108.800 -0.489 0.000 2.402 84 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.216 84 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.216 84 G C 1.510 176.321 174.900 -0.148 0.000 1.162 84 G CA 1.143 45.836 45.100 -0.679 0.000 0.777 84 G HN 0.595 nan 8.290 nan 0.000 0.539 85 H N 0.095 119.080 119.070 -0.142 0.000 2.321 85 H HA 0.013 4.568 4.556 -0.003 0.000 0.300 85 H C 2.634 177.951 175.328 -0.018 0.000 1.087 85 H CA 1.014 57.100 56.048 0.064 0.000 1.319 85 H CB 0.032 29.803 29.762 0.015 0.000 1.379 85 H HN 0.330 nan 8.280 nan 0.000 0.501 86 I N 0.979 121.438 120.570 -0.185 0.000 2.127 86 I HA -0.329 3.840 4.170 -0.003 0.000 0.241 86 I C 2.205 178.140 176.117 -0.304 0.000 1.075 86 I CA 1.225 62.354 61.300 -0.285 0.000 1.334 86 I CB -0.337 37.493 38.000 -0.283 0.000 1.040 86 I HN 0.370 nan 8.210 nan 0.000 0.405 87 N N 0.325 118.772 118.700 -0.423 0.000 2.043 87 N HA -0.220 4.519 4.740 -0.003 0.000 0.193 87 N C 1.837 176.950 175.510 -0.662 0.000 1.037 87 N CA 1.729 54.363 53.050 -0.694 0.000 0.851 87 N CB -0.815 36.858 38.487 -1.355 0.000 1.027 87 N HN 0.455 nan 8.380 nan 0.000 0.422 88 H N 0.131 118.870 119.070 -0.552 0.000 2.389 88 H HA 0.121 4.675 4.556 -0.003 0.000 0.299 88 H C 2.184 177.088 175.328 -0.706 0.000 1.081 88 H CA 1.407 57.001 56.048 -0.757 0.000 1.345 88 H CB -0.189 28.876 29.762 -1.162 0.000 1.393 88 H HN 0.119 nan 8.280 nan 0.000 0.520 89 S N 0.129 115.737 115.700 -0.153 0.000 2.370 89 S HA -0.128 4.341 4.470 -0.003 0.000 0.226 89 S C 2.131 176.770 174.600 0.065 0.000 1.033 89 S CA 1.076 59.356 58.200 0.133 0.000 1.011 89 S CB -0.233 63.005 63.200 0.063 0.000 0.852 89 S HN 0.273 nan 8.310 nan 0.000 0.457 90 L N -0.364 120.851 121.223 -0.014 0.000 2.109 90 L HA -0.018 4.320 4.340 -0.003 0.000 0.207 90 L C 2.202 179.164 176.870 0.154 0.000 1.086 90 L CA 0.897 55.783 54.840 0.077 0.000 0.760 90 L CB -0.433 41.683 42.059 0.095 0.000 0.910 90 L HN 0.240 nan 8.230 nan 0.000 0.437 91 F N 0.219 120.088 119.950 -0.135 0.000 2.075 91 F HA -0.222 4.303 4.527 -0.003 0.000 0.297 91 F C 2.119 177.947 175.800 0.047 0.000 1.113 91 F CA 1.328 59.266 58.000 -0.104 0.000 1.218 91 F CB -0.706 38.117 39.000 -0.296 0.000 0.984 91 F HN 0.012 nan 8.300 nan 0.000 0.472 92 W N 0.719 122.118 121.300 0.165 0.000 2.321 92 W HA -0.224 4.434 4.660 -0.003 0.000 0.306 92 W C 2.386 178.928 176.519 0.037 0.000 1.217 92 W CA 1.009 58.379 57.345 0.041 0.000 1.257 92 W CB -0.513 28.985 29.460 0.063 0.000 1.145 92 W HN -0.073 nan 8.180 nan 0.000 0.509 93 K N 0.221 120.775 120.400 0.256 0.000 2.288 93 K HA -0.110 4.208 4.320 -0.003 0.000 0.201 93 K C 1.009 177.671 176.600 0.104 0.000 1.048 93 K CA 1.331 57.717 56.287 0.165 0.000 0.956 93 K CB -0.457 32.124 32.500 0.135 0.000 0.746 93 K HN 0.238 nan 8.250 nan 0.000 0.461 94 N N 0.560 119.297 118.700 0.063 0.000 2.327 94 N HA 0.075 4.814 4.740 -0.003 0.000 0.231 94 N C -0.425 174.980 175.510 -0.174 0.000 1.130 94 N CA 0.012 53.044 53.050 -0.030 0.000 0.845 94 N CB 0.105 38.625 38.487 0.055 0.000 1.073 94 N HN -0.023 nan 8.380 nan 0.000 0.496 95 L N -0.546 120.612 121.223 -0.109 0.000 2.354 95 L HA 0.932 5.270 4.340 -0.003 0.000 0.264 95 L C -0.763 176.036 176.870 -0.119 0.000 1.008 95 L CA -1.271 53.453 54.840 -0.194 0.000 0.819 95 L CB 2.132 44.046 42.059 -0.243 0.000 1.339 95 L HN 0.177 nan 8.230 nan 0.000 0.420 96 A N 2.042 124.701 122.820 -0.269 0.000 2.590 96 A HA 0.711 5.030 4.320 -0.003 0.000 0.296 96 A C -2.991 174.434 177.584 -0.265 0.000 1.050 96 A CA -0.932 50.938 52.037 -0.279 0.000 0.697 96 A CB 1.659 20.612 19.000 -0.078 0.000 1.277 96 A HN 0.329 nan 8.150 nan 0.000 0.411 97 P HA 0.141 nan 4.420 nan 0.000 0.272 97 P C 0.508 177.777 177.300 -0.051 0.000 1.223 97 P CA 0.104 63.127 63.100 -0.129 0.000 0.784 97 P CB 0.546 32.183 31.700 -0.105 0.000 0.923 98 E N 2.347 122.545 120.200 -0.003 0.000 2.333 98 E HA -0.235 4.113 4.350 -0.003 0.000 0.200 98 E C 1.252 177.863 176.600 0.018 0.000 1.010 98 E CA 1.237 57.646 56.400 0.016 0.000 0.841 98 E CB -0.520 29.212 29.700 0.053 0.000 0.757 98 E HN 0.564 nan 8.360 nan 0.000 0.508 99 K N 0.619 121.027 120.400 0.014 0.000 2.314 99 K HA 0.130 4.448 4.320 -0.003 0.000 0.198 99 K C 1.180 177.789 176.600 0.015 0.000 1.045 99 K CA 0.758 57.055 56.287 0.017 0.000 0.988 99 K CB 0.336 32.847 32.500 0.018 0.000 0.783 99 K HN -0.122 nan 8.250 nan 0.000 0.484 100 S N 0.491 116.196 115.700 0.008 0.000 2.561 100 S HA 0.287 4.756 4.470 -0.003 0.000 0.245 100 S C 0.629 175.239 174.600 0.017 0.000 1.001 100 S CA -0.057 58.153 58.200 0.017 0.000 1.002 100 S CB 0.863 64.078 63.200 0.025 0.000 0.805 100 S HN 0.687 nan 8.310 nan 0.000 0.458 101 G N 1.239 110.050 108.800 0.019 0.000 2.176 101 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.232 101 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.232 101 G C 0.372 175.294 174.900 0.037 0.000 0.986 101 G CA -0.448 44.673 45.100 0.034 0.000 0.643 101 G HN 0.813 nan 8.290 nan 0.000 0.522 102 G N -0.446 108.352 108.800 -0.003 0.000 2.299 102 G HA2 0.507 4.465 3.960 -0.003 0.000 0.256 102 G HA3 0.507 4.465 3.960 -0.003 0.000 0.256 102 G C 1.531 176.448 174.900 0.028 0.000 1.259 102 G CA 1.604 46.681 45.100 -0.037 0.000 0.943 102 G HN 1.898 nan 8.290 nan 0.000 0.479 103 G N 1.987 110.849 108.800 0.104 0.000 2.184 103 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.264 103 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.264 103 G C 0.689 175.771 174.900 0.303 0.000 0.975 103 G CA 0.401 45.663 45.100 0.271 0.000 0.642 103 G HN 0.692 nan 8.290 nan 0.000 0.536 104 K N 0.701 121.257 120.400 0.260 0.000 2.187 104 K HA 0.346 4.665 4.320 -0.003 0.000 0.242 104 K C 1.487 178.083 176.600 -0.007 0.000 1.179 104 K CA -0.589 55.757 56.287 0.098 0.000 1.097 104 K CB 0.401 32.940 32.500 0.064 0.000 1.634 104 K HN 0.316 nan 8.250 nan 0.000 0.335 105 I N 1.366 121.730 120.570 -0.344 0.000 2.315 105 I HA -0.266 3.902 4.170 -0.003 0.000 0.251 105 I C 0.938 176.680 176.117 -0.625 0.000 1.125 105 I CA 1.727 62.406 61.300 -1.035 0.000 1.392 105 I CB 0.083 37.102 38.000 -1.634 0.000 1.065 105 I HN 0.358 nan 8.210 nan 0.000 0.424 106 D N 0.143 120.320 120.400 -0.371 0.000 2.378 106 D HA -0.119 4.519 4.640 -0.003 0.000 0.227 106 D C 1.591 177.803 176.300 -0.145 0.000 1.012 106 D CA 0.538 54.389 54.000 -0.249 0.000 0.905 106 D CB -0.071 40.624 40.800 -0.175 0.000 0.895 106 D HN 0.595 nan 8.370 nan 0.000 0.532 107 Q N -0.275 119.466 119.800 -0.098 0.000 2.365 107 Q HA 0.197 4.535 4.340 -0.003 0.000 0.203 107 Q C 0.271 176.270 176.000 -0.001 0.000 0.929 107 Q CA 0.018 55.809 55.803 -0.020 0.000 0.948 107 Q CB 0.711 29.469 28.738 0.033 0.000 1.043 107 Q HN 0.045 nan 8.270 nan 0.000 0.505 108 A N 0.557 123.338 122.820 -0.065 0.000 3.258 108 A HA 0.337 4.655 4.320 -0.003 0.000 0.318 108 A C -2.270 175.248 177.584 -0.110 0.000 0.990 108 A CA -1.144 50.874 52.037 -0.032 0.000 0.885 108 A CB 0.482 19.501 19.000 0.032 0.000 1.090 108 A HN -0.011 nan 8.150 nan 0.000 0.479 109 P HA -0.166 nan 4.420 nan 0.000 0.215 109 P C 1.698 178.971 177.300 -0.046 0.000 1.157 109 P CA 1.382 64.434 63.100 -0.079 0.000 0.868 109 P CB 0.213 31.887 31.700 -0.043 0.000 0.788 110 V N -0.505 119.422 119.914 0.022 0.000 2.295 110 V HA -0.210 3.909 4.120 -0.003 0.000 0.246 110 V C 2.418 178.577 176.094 0.109 0.000 1.049 110 V CA 1.689 64.049 62.300 0.098 0.000 1.024 110 V CB -1.355 30.566 31.823 0.164 0.000 0.648 110 V HN 0.046 nan 8.190 nan 0.000 0.447 111 L N 0.433 121.692 121.223 0.059 0.000 2.046 111 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 111 L C 2.404 179.111 176.870 -0.271 0.000 1.077 111 L CA 2.127 56.838 54.840 -0.215 0.000 0.747 111 L CB -0.858 41.127 42.059 -0.123 0.000 0.896 111 L HN 0.245 nan 8.230 nan 0.000 0.432 112 K N -0.686 119.550 120.400 -0.273 0.000 2.097 112 K HA -0.159 4.160 4.320 -0.003 0.000 0.206 112 K C 1.946 178.425 176.600 -0.201 0.000 1.049 112 K CA 1.286 57.356 56.287 -0.361 0.000 0.933 112 K CB -0.188 32.030 32.500 -0.470 0.000 0.717 112 K HN 0.478 nan 8.250 nan 0.000 0.442 113 A N 0.858 123.605 122.820 -0.122 0.000 1.930 113 A HA -0.054 4.264 4.320 -0.003 0.000 0.217 113 A C 2.249 179.818 177.584 -0.025 0.000 1.175 113 A CA 1.672 53.676 52.037 -0.055 0.000 0.627 113 A CB -0.560 18.427 19.000 -0.022 0.000 0.815 113 A HN 0.453 nan 8.150 nan 0.000 0.443 114 A N -0.191 122.608 122.820 -0.035 0.000 1.929 114 A HA 0.014 4.332 4.320 -0.003 0.000 0.216 114 A C 2.078 179.664 177.584 0.002 0.000 1.176 114 A CA 1.302 53.333 52.037 -0.011 0.000 0.628 114 A CB -0.507 18.468 19.000 -0.043 0.000 0.816 114 A HN 0.482 nan 8.150 nan 0.000 0.444 115 I N -0.344 120.204 120.570 -0.036 0.000 2.252 115 I HA -0.246 3.922 4.170 -0.003 0.000 0.245 115 I C 2.407 178.666 176.117 0.237 0.000 1.102 115 I CA 1.550 62.916 61.300 0.110 0.000 1.385 115 I CB -0.394 37.505 38.000 -0.168 0.000 1.064 115 I HN 0.421 nan 8.210 nan 0.000 0.414 116 E N 0.234 120.496 120.200 0.104 0.000 2.150 116 E HA -0.285 4.064 4.350 -0.003 0.000 0.193 116 E C 2.096 178.752 176.600 0.094 0.000 0.985 116 E CA 0.850 57.319 56.400 0.116 0.000 0.814 116 E CB -0.119 29.609 29.700 0.046 0.000 0.752 116 E HN 0.503 nan 8.360 nan 0.000 0.466 117 Q N 0.806 120.637 119.800 0.053 0.000 2.167 117 Q HA -0.185 4.153 4.340 -0.003 0.000 0.202 117 Q C 2.160 178.148 176.000 -0.020 0.000 0.970 117 Q CA 1.132 56.945 55.803 0.016 0.000 0.855 117 Q CB 0.157 28.899 28.738 0.006 0.000 0.911 117 Q HN -0.035 nan 8.270 nan 0.000 0.438 118 R N -0.596 119.882 120.500 -0.038 0.000 2.057 118 R HA -0.058 4.280 4.340 -0.003 0.000 0.224 118 R C 1.331 177.436 176.300 -0.326 0.000 1.136 118 R CA 1.598 57.532 56.100 -0.277 0.000 0.968 118 R CB -0.298 29.674 30.300 -0.547 0.000 0.863 118 R HN 0.375 nan 8.270 nan 0.000 0.433 119 W N -0.504 120.843 121.300 0.078 0.000 3.278 119 W HA 0.340 4.998 4.660 -0.003 0.000 0.308 119 W C 0.757 177.314 176.519 0.064 0.000 1.253 119 W CA 0.608 58.013 57.345 0.099 0.000 1.759 119 W CB 0.703 30.275 29.460 0.186 0.000 1.093 119 W HN 0.544 nan 8.180 nan 0.000 0.648 120 G N 0.829 109.748 108.800 0.198 0.000 2.420 120 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.221 120 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.221 120 G C 0.289 175.262 174.900 0.123 0.000 1.117 120 G CA 0.552 45.726 45.100 0.124 0.000 0.657 120 G HN 0.344 nan 8.290 nan 0.000 0.512 121 S N -1.244 114.558 115.700 0.170 0.000 2.588 121 S HA 0.652 5.120 4.470 -0.003 0.000 0.269 121 S C 0.314 175.026 174.600 0.186 0.000 1.157 121 S CA 0.354 58.634 58.200 0.134 0.000 0.824 121 S CB 1.295 64.538 63.200 0.073 0.000 1.126 121 S HN 1.278 nan 8.310 nan 0.000 0.464 122 F N 1.695 121.624 119.950 -0.035 0.000 2.134 122 F HA 0.050 4.575 4.527 -0.003 0.000 0.299 122 F C 1.480 177.225 175.800 -0.093 0.000 1.097 122 F CA 1.887 59.836 58.000 -0.086 0.000 1.264 122 F CB -0.858 38.017 39.000 -0.209 0.000 1.001 122 F HN 0.780 nan 8.300 nan 0.000 0.479 123 D N -0.236 120.011 120.400 -0.256 0.000 2.178 123 D HA -0.139 4.499 4.640 -0.003 0.000 0.202 123 D C 2.173 178.281 176.300 -0.321 0.000 0.974 123 D CA 1.217 54.964 54.000 -0.421 0.000 0.841 123 D CB -0.029 40.624 40.800 -0.246 0.000 0.953 123 D HN 0.252 nan 8.370 nan 0.000 0.478 124 K N -0.365 119.960 120.400 -0.125 0.000 2.097 124 K HA -0.111 4.208 4.320 -0.003 0.000 0.205 124 K C 1.861 178.393 176.600 -0.114 0.000 1.050 124 K CA 0.585 56.842 56.287 -0.049 0.000 0.938 124 K CB -0.159 32.400 32.500 0.099 0.000 0.718 124 K HN 0.181 nan 8.250 nan 0.000 0.442 125 F N 2.347 122.134 119.950 -0.271 0.000 2.134 125 F HA -0.182 4.343 4.527 -0.003 0.000 0.299 125 F C 1.666 177.149 175.800 -0.528 0.000 1.097 125 F CA 1.553 59.188 58.000 -0.607 0.000 1.264 125 F CB -0.046 38.627 39.000 -0.545 0.000 1.001 125 F HN -0.199 nan 8.300 nan 0.000 0.479 126 K N 0.267 120.041 120.400 -1.044 0.000 2.097 126 K HA -0.149 4.169 4.320 -0.003 0.000 0.205 126 K C 1.753 178.016 176.600 -0.561 0.000 1.050 126 K CA 1.589 57.168 56.287 -1.181 0.000 0.938 126 K CB -0.282 31.240 32.500 -1.630 0.000 0.718 126 K HN 0.281 nan 8.250 nan 0.000 0.442 127 D N 0.518 120.668 120.400 -0.418 0.000 2.117 127 D HA -0.115 4.524 4.640 -0.003 0.000 0.198 127 D C 1.859 178.064 176.300 -0.158 0.000 0.982 127 D CA 1.305 55.176 54.000 -0.215 0.000 0.828 127 D CB -0.192 40.515 40.800 -0.156 0.000 0.967 127 D HN 0.197 nan 8.370 nan 0.000 0.464 128 A N 0.366 123.067 122.820 -0.199 0.000 1.933 128 A HA -0.165 4.153 4.320 -0.003 0.000 0.218 128 A C 2.094 179.601 177.584 -0.127 0.000 1.175 128 A CA 0.897 52.867 52.037 -0.111 0.000 0.628 128 A CB -0.929 18.044 19.000 -0.044 0.000 0.814 128 A HN 0.199 nan 8.150 nan 0.000 0.444 129 F N 1.305 121.005 119.950 -0.417 0.000 2.113 129 F HA -0.169 4.356 4.527 -0.003 0.000 0.297 129 F C 2.151 177.883 175.800 -0.113 0.000 1.103 129 F CA 1.894 59.725 58.000 -0.282 0.000 1.248 129 F CB -0.186 38.592 39.000 -0.370 0.000 0.999 129 F HN 0.208 nan 8.300 nan 0.000 0.475 130 N N -0.186 118.569 118.700 0.093 0.000 2.069 130 N HA -0.170 4.569 4.740 -0.003 0.000 0.191 130 N C 1.834 177.289 175.510 -0.091 0.000 1.031 130 N CA 2.124 55.193 53.050 0.030 0.000 0.852 130 N CB -1.082 37.447 38.487 0.069 0.000 1.018 130 N HN 0.263 nan 8.380 nan 0.000 0.423 131 T N 0.621 115.124 114.554 -0.086 0.000 2.720 131 T HA -0.112 4.237 4.350 -0.003 0.000 0.268 131 T C 1.893 176.524 174.700 -0.115 0.000 1.037 131 T CA 1.780 63.831 62.100 -0.082 0.000 1.144 131 T CB -0.558 68.279 68.868 -0.052 0.000 0.864 131 T HN 0.341 nan 8.240 nan 0.000 0.444 132 T N 2.370 116.822 114.554 -0.170 0.000 2.746 132 T HA 0.047 4.395 4.350 -0.003 0.000 0.267 132 T C 2.001 176.551 174.700 -0.250 0.000 1.039 132 T CA 0.852 62.829 62.100 -0.206 0.000 1.142 132 T CB -0.446 68.252 68.868 -0.284 0.000 0.866 132 T HN 0.262 nan 8.240 nan 0.000 0.444 133 L N 0.459 121.478 121.223 -0.341 0.000 2.046 133 L HA -0.028 4.310 4.340 -0.003 0.000 0.208 133 L C 2.372 179.128 176.870 -0.189 0.000 1.077 133 L CA 1.170 55.828 54.840 -0.303 0.000 0.747 133 L CB -0.597 41.268 42.059 -0.323 0.000 0.896 133 L HN 0.263 nan 8.230 nan 0.000 0.432 134 L N -0.666 120.465 121.223 -0.154 0.000 2.376 134 L HA -0.036 4.303 4.340 -0.003 0.000 0.219 134 L C 2.380 179.201 176.870 -0.081 0.000 1.133 134 L CA 0.783 55.558 54.840 -0.109 0.000 0.816 134 L CB -0.779 41.227 42.059 -0.089 0.000 0.933 134 L HN 0.282 nan 8.230 nan 0.000 0.449 135 G N -0.007 108.742 108.800 -0.086 0.000 2.777 135 G HA2 0.114 4.073 3.960 -0.003 0.000 0.211 135 G HA3 0.114 4.073 3.960 -0.003 0.000 0.211 135 G C 0.806 175.676 174.900 -0.050 0.000 1.149 135 G CA -0.340 44.725 45.100 -0.059 0.000 0.785 135 G HN 0.160 nan 8.290 nan 0.000 0.536 136 I N 1.370 121.902 120.570 -0.063 0.000 2.598 136 I HA 0.033 4.202 4.170 -0.003 0.000 0.284 136 I C 0.123 176.226 176.117 -0.024 0.000 1.140 136 I CA 0.245 61.524 61.300 -0.036 0.000 1.420 136 I CB 0.805 38.773 38.000 -0.054 0.000 1.387 136 I HN 0.126 nan 8.210 nan 0.000 0.553 137 Q N 5.036 124.840 119.800 0.005 0.000 2.278 137 Q HA 0.521 4.860 4.340 -0.003 0.000 0.257 137 Q C 0.609 176.633 176.000 0.039 0.000 0.928 137 Q CA -0.085 55.722 55.803 0.007 0.000 0.932 137 Q CB 1.826 30.563 28.738 -0.000 0.000 1.221 137 Q HN 0.927 nan 8.270 nan 0.000 0.434 138 G N 2.013 110.792 108.800 -0.036 0.000 2.553 138 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.242 138 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.242 138 G C -0.544 174.176 174.900 -0.300 0.000 1.277 138 G CA -0.541 44.485 45.100 -0.124 0.000 0.910 138 G HN 0.555 nan 8.290 nan 0.000 0.576 139 S N 0.587 115.926 115.700 -0.600 0.000 2.545 139 S HA 0.722 5.190 4.470 -0.003 0.000 0.275 139 S C 0.720 174.906 174.600 -0.691 0.000 1.299 139 S CA 0.713 58.279 58.200 -1.056 0.000 1.048 139 S CB 1.140 63.071 63.200 -2.114 0.000 0.938 139 S HN 2.099 nan 8.310 nan 0.000 0.496 140 G N 0.980 109.535 108.800 -0.409 0.000 2.430 140 G HA2 0.525 4.483 3.960 -0.003 0.000 0.300 140 G HA3 0.525 4.483 3.960 -0.003 0.000 0.300 140 G C -2.562 172.372 174.900 0.056 0.000 1.330 140 G CA -0.870 44.262 45.100 0.053 0.000 0.813 140 G HN 0.549 nan 8.290 nan 0.000 0.487 141 W N -0.748 120.551 121.300 -0.001 0.000 2.936 141 W HA 0.663 5.321 4.660 -0.003 0.000 0.338 141 W C 0.278 176.562 176.519 -0.391 0.000 1.121 141 W CA -0.363 56.822 57.345 -0.266 0.000 1.209 141 W CB 2.552 31.812 29.460 -0.333 0.000 1.420 141 W HN 0.865 nan 8.180 nan 0.000 0.516 142 G N 1.050 109.613 108.800 -0.396 0.000 2.379 142 G HA2 0.654 4.612 3.960 -0.003 0.000 0.327 142 G HA3 0.654 4.612 3.960 -0.003 0.000 0.327 142 G C -2.075 172.541 174.900 -0.474 0.000 1.145 142 G CA -0.487 44.344 45.100 -0.448 0.000 0.905 142 G HN 0.429 nan 8.290 nan 0.000 0.466 143 W N 0.996 122.332 121.300 0.059 0.000 3.032 143 W HA 0.564 5.222 4.660 -0.003 0.000 0.335 143 W C -0.866 175.768 176.519 0.191 0.000 1.154 143 W CA -0.994 56.418 57.345 0.111 0.000 1.204 143 W CB 2.322 31.806 29.460 0.040 0.000 1.416 143 W HN 0.445 nan 8.180 nan 0.000 0.521 144 L N 4.497 125.841 121.223 0.202 0.000 2.305 144 L HA 0.836 5.174 4.340 -0.003 0.000 0.284 144 L C -0.580 176.411 176.870 0.201 0.000 1.013 144 L CA -0.942 54.003 54.840 0.176 0.000 0.819 144 L CB 0.767 42.755 42.059 -0.119 0.000 1.227 144 L HN 0.352 nan 8.230 nan 0.000 0.417 145 V N 1.527 121.585 119.914 0.241 0.000 3.102 145 V HA 0.858 4.976 4.120 -0.003 0.000 0.312 145 V C -0.564 175.656 176.094 0.211 0.000 1.135 145 V CA -0.317 62.095 62.300 0.188 0.000 1.022 145 V CB 1.823 33.715 31.823 0.115 0.000 1.056 145 V HN 0.880 nan 8.190 nan 0.000 0.436 146 T N 0.264 114.936 114.554 0.196 0.000 2.907 146 T HA 0.461 4.809 4.350 -0.003 0.000 0.292 146 T C -0.036 174.739 174.700 0.126 0.000 1.043 146 T CA 0.275 62.510 62.100 0.225 0.000 1.003 146 T CB 1.724 70.809 68.868 0.362 0.000 1.084 146 T HN 1.112 nan 8.240 nan 0.000 0.483 147 D N 1.128 121.590 120.400 0.104 0.000 2.328 147 D HA 0.360 4.999 4.640 -0.003 0.000 0.221 147 D C 0.757 177.073 176.300 0.027 0.000 1.072 147 D CA 0.058 54.090 54.000 0.054 0.000 0.850 147 D CB -0.038 40.791 40.800 0.047 0.000 0.922 147 D HN 0.851 nan 8.370 nan 0.000 0.516 148 G N 0.250 109.063 108.800 0.022 0.000 2.324 148 G HA2 0.222 4.180 3.960 -0.003 0.000 0.293 148 G HA3 0.222 4.180 3.960 -0.003 0.000 0.293 148 G C -3.175 171.675 174.900 -0.082 0.000 1.297 148 G CA -1.019 44.068 45.100 -0.021 0.000 0.853 148 G HN -0.089 nan 8.290 nan 0.000 0.535 149 P HA 0.139 nan 4.420 nan 0.000 0.260 149 P C -0.049 177.073 177.300 -0.297 0.000 1.207 149 P CA 0.751 63.735 63.100 -0.193 0.000 0.780 149 P CB 0.249 31.878 31.700 -0.120 0.000 0.789 150 K N 0.897 120.899 120.400 -0.662 0.000 3.069 150 K HA -0.153 4.165 4.320 -0.003 0.000 0.267 150 K C 1.029 177.474 176.600 -0.258 0.000 1.082 150 K CA 0.684 56.489 56.287 -0.804 0.000 0.782 150 K CB -1.858 30.433 32.500 -0.347 0.000 1.230 150 K HN 0.727 nan 8.250 nan 0.000 0.488 151 G N 1.494 110.216 108.800 -0.130 0.000 2.508 151 G HA2 0.227 4.185 3.960 -0.003 0.000 0.278 151 G HA3 0.227 4.185 3.960 -0.003 0.000 0.278 151 G C -0.192 174.837 174.900 0.215 0.000 1.389 151 G CA -0.559 44.579 45.100 0.063 0.000 1.050 151 G HN 0.274 nan 8.290 nan 0.000 0.522 152 K N -0.720 119.765 120.400 0.143 0.000 2.326 152 K HA 0.389 4.707 4.320 -0.003 0.000 0.275 152 K C -0.581 176.124 176.600 0.174 0.000 1.018 152 K CA -0.338 56.026 56.287 0.128 0.000 0.962 152 K CB 1.018 33.553 32.500 0.059 0.000 0.953 152 K HN 0.210 nan 8.250 nan 0.000 0.475 153 L N 2.066 123.381 121.223 0.153 0.000 2.343 153 L HA 0.397 4.735 4.340 -0.003 0.000 0.275 153 L C -0.286 176.735 176.870 0.252 0.000 1.056 153 L CA -0.587 54.389 54.840 0.227 0.000 0.804 153 L CB 1.328 43.548 42.059 0.269 0.000 1.203 153 L HN 0.768 nan 8.230 nan 0.000 0.440 154 D N 2.357 122.972 120.400 0.357 0.000 2.753 154 D HA 0.468 5.106 4.640 -0.003 0.000 0.224 154 D C -0.885 175.697 176.300 0.470 0.000 1.213 154 D CA -0.331 53.898 54.000 0.382 0.000 0.833 154 D CB 3.026 43.958 40.800 0.220 0.000 1.607 154 D HN 0.228 nan 8.370 nan 0.000 0.463 155 I N 1.521 122.404 120.570 0.521 0.000 2.336 155 I HA 0.280 4.448 4.170 -0.003 0.000 0.292 155 I C 0.597 176.881 176.117 0.278 0.000 0.991 155 I CA -0.058 61.505 61.300 0.439 0.000 1.227 155 I CB 1.633 39.897 38.000 0.439 0.000 1.366 155 I HN 0.357 nan 8.210 nan 0.000 0.466 156 T N 1.241 115.947 114.554 0.253 0.000 2.838 156 T HA 0.756 5.104 4.350 -0.003 0.000 0.292 156 T C -0.408 174.431 174.700 0.231 0.000 1.113 156 T CA -0.719 61.505 62.100 0.205 0.000 1.008 156 T CB 2.123 71.106 68.868 0.193 0.000 1.259 156 T HN 0.594 nan 8.240 nan 0.000 0.520 157 T N -1.182 113.501 114.554 0.214 0.000 2.906 157 T HA 0.807 5.155 4.350 -0.003 0.000 0.295 157 T C -0.494 174.390 174.700 0.305 0.000 1.075 157 T CA -0.670 61.581 62.100 0.251 0.000 1.005 157 T CB 1.570 70.501 68.868 0.104 0.000 1.136 157 T HN 1.232 nan 8.240 nan 0.000 0.498 158 T N -0.722 114.077 114.554 0.408 0.000 2.900 158 T HA 0.584 4.933 4.350 -0.003 0.000 0.295 158 T C -0.881 174.051 174.700 0.387 0.000 1.044 158 T CA -0.738 61.574 62.100 0.353 0.000 0.995 158 T CB 1.373 70.454 68.868 0.355 0.000 1.072 158 T HN 0.877 nan 8.240 nan 0.000 0.473 159 H N 1.373 120.563 119.070 0.200 0.000 2.511 159 H HA 0.408 4.962 4.556 -0.003 0.000 0.346 159 H C 0.702 176.193 175.328 0.273 0.000 1.128 159 H CA 0.843 56.996 56.048 0.174 0.000 1.342 159 H CB 0.467 30.289 29.762 0.099 0.000 1.470 159 H HN 0.900 nan 8.280 nan 0.000 0.546 160 D N 1.332 121.630 120.400 -0.169 0.000 3.899 160 D HA -0.277 4.361 4.640 -0.003 0.000 0.146 160 D C 0.288 177.021 176.300 0.722 0.000 0.820 160 D CA 1.407 55.536 54.000 0.215 0.000 1.056 160 D CB -0.368 40.587 40.800 0.259 0.000 0.474 160 D HN 0.627 nan 8.370 nan 0.000 0.457 161 Q N 1.328 121.434 119.800 0.511 0.000 2.175 161 Q HA 0.159 4.498 4.340 -0.003 0.000 0.225 161 Q C -0.889 175.129 176.000 0.030 0.000 0.837 161 Q CA -0.009 55.895 55.803 0.169 0.000 1.032 161 Q CB 0.390 28.898 28.738 -0.382 0.000 1.137 161 Q HN 0.377 nan 8.270 nan 0.000 0.483 162 D N 3.276 123.758 120.400 0.138 0.000 2.424 162 D HA 0.106 4.744 4.640 -0.003 0.000 0.244 162 D C -1.990 174.265 176.300 -0.075 0.000 1.134 162 D CA -1.011 53.018 54.000 0.048 0.000 0.881 162 D CB 0.951 41.815 40.800 0.107 0.000 1.191 162 D HN 0.086 nan 8.370 nan 0.000 0.445 163 P HA 0.140 nan 4.420 nan 0.000 0.280 163 P C -0.367 176.684 177.300 -0.414 0.000 1.272 163 P CA -0.629 62.251 63.100 -0.367 0.000 0.819 163 P CB 0.998 32.504 31.700 -0.323 0.000 1.122 164 V N 1.367 120.870 119.914 -0.684 0.000 2.555 164 V HA 0.250 4.368 4.120 -0.003 0.000 0.286 164 V C 0.920 176.815 176.094 -0.332 0.000 1.044 164 V CA 0.684 62.637 62.300 -0.579 0.000 1.026 164 V CB 0.325 31.674 31.823 -0.789 0.000 0.981 164 V HN 0.821 nan 8.190 nan 0.000 0.480 165 T N 0.803 115.232 114.554 -0.209 0.000 2.906 165 T HA 0.663 5.011 4.350 -0.003 0.000 0.295 165 T C 0.697 175.342 174.700 -0.092 0.000 1.061 165 T CA -0.047 61.972 62.100 -0.135 0.000 1.000 165 T CB 1.787 70.597 68.868 -0.097 0.000 1.103 165 T HN 1.587 nan 8.240 nan 0.000 0.486 166 G N 0.161 108.920 108.800 -0.069 0.000 2.155 166 G HA2 0.263 4.221 3.960 -0.003 0.000 0.257 166 G HA3 0.263 4.221 3.960 -0.003 0.000 0.257 166 G C 0.218 175.096 174.900 -0.037 0.000 0.983 166 G CA 0.164 45.239 45.100 -0.043 0.000 0.676 166 G HN 1.856 nan 8.290 nan 0.000 0.528 167 A N -1.747 121.039 122.820 -0.056 0.000 2.586 167 A HA 1.018 5.336 4.320 -0.003 0.000 0.290 167 A C -0.339 177.210 177.584 -0.058 0.000 1.086 167 A CA 0.160 52.175 52.037 -0.036 0.000 0.665 167 A CB 0.464 19.454 19.000 -0.018 0.000 1.279 167 A HN 2.090 nan 8.150 nan 0.000 0.423 168 A N 1.139 123.948 122.820 -0.018 0.000 2.260 168 A HA 0.783 5.102 4.320 -0.003 0.000 0.314 168 A C -2.857 174.730 177.584 0.005 0.000 1.257 168 A CA -1.686 50.341 52.037 -0.018 0.000 0.871 168 A CB 0.148 19.159 19.000 0.017 0.000 1.166 168 A HN 0.398 nan 8.150 nan 0.000 0.522 169 P HA 0.231 nan 4.420 nan 0.000 0.276 169 P C 0.636 178.018 177.300 0.136 0.000 1.235 169 P CA -0.135 62.963 63.100 -0.003 0.000 0.772 169 P CB 1.204 32.805 31.700 -0.164 0.000 0.871 170 V N 3.489 123.531 119.914 0.212 0.000 2.436 170 V HA 0.178 4.296 4.120 -0.003 0.000 0.240 170 V C 0.582 176.895 176.094 0.366 0.000 1.040 170 V CA 1.272 63.741 62.300 0.281 0.000 1.052 170 V CB -0.743 31.260 31.823 0.300 0.000 0.707 170 V HN 0.606 nan 8.190 nan 0.000 0.469 171 F N -1.343 118.755 119.950 0.247 0.000 2.703 171 F HA 0.813 5.338 4.527 -0.003 0.000 0.308 171 F C -0.584 175.403 175.800 0.310 0.000 1.126 171 F CA -0.546 57.563 58.000 0.183 0.000 0.959 171 F CB 1.064 40.020 39.000 -0.074 0.000 1.297 171 F HN 0.045 nan 8.300 nan 0.000 0.441 172 G N 0.901 109.890 108.800 0.314 0.000 2.574 172 G HA2 0.657 4.615 3.960 -0.003 0.000 0.299 172 G HA3 0.657 4.615 3.960 -0.003 0.000 0.299 172 G C -2.400 172.579 174.900 0.133 0.000 1.298 172 G CA -1.250 43.720 45.100 -0.217 0.000 0.952 172 G HN 0.833 nan 8.290 nan 0.000 0.477 173 V N 1.274 121.134 119.914 -0.090 0.000 2.525 173 V HA 0.297 4.415 4.120 -0.003 0.000 0.299 173 V C -0.962 174.796 176.094 -0.560 0.000 1.034 173 V CA -0.850 61.413 62.300 -0.061 0.000 0.863 173 V CB 1.683 33.522 31.823 0.026 0.000 0.999 173 V HN 0.786 nan 8.190 nan 0.000 0.423 174 D N 4.953 124.632 120.400 -1.202 0.000 2.343 174 D HA 0.209 4.847 4.640 -0.003 0.000 0.255 174 D C 0.479 176.358 176.300 -0.701 0.000 1.187 174 D CA -0.133 52.759 54.000 -1.847 0.000 0.875 174 D CB 1.308 40.802 40.800 -2.176 0.000 1.136 174 D HN 0.288 nan 8.370 nan 0.000 0.469 175 M N 2.875 122.128 119.600 -0.577 0.000 2.404 175 M HA 0.119 4.598 4.480 -0.003 0.000 0.271 175 M C -0.483 175.777 176.300 -0.067 0.000 1.128 175 M CA -0.489 54.715 55.300 -0.160 0.000 0.982 175 M CB -0.608 31.893 32.600 -0.165 0.000 1.445 175 M HN 0.349 nan 8.290 nan 0.000 0.495 176 W N 1.937 122.913 121.300 -0.541 0.000 2.170 176 W HA 0.027 4.685 4.660 -0.003 0.000 0.342 176 W C 1.512 177.699 176.519 -0.552 0.000 1.294 176 W CA 0.316 57.309 57.345 -0.586 0.000 1.246 176 W CB 0.357 29.215 29.460 -1.004 0.000 1.156 176 W HN 0.299 nan 8.180 nan 0.000 0.572 177 E N 0.473 120.477 120.200 -0.326 0.000 2.153 177 E HA -0.277 4.071 4.350 -0.003 0.000 0.194 177 E C 1.890 178.129 176.600 -0.603 0.000 0.988 177 E CA 1.595 57.636 56.400 -0.598 0.000 0.811 177 E CB -0.295 29.184 29.700 -0.368 0.000 0.746 177 E HN 0.679 nan 8.360 nan 0.000 0.466 178 H N -0.723 118.155 119.070 -0.319 0.000 2.543 178 H HA 0.153 4.707 4.556 -0.003 0.000 0.286 178 H C 1.696 176.754 175.328 -0.450 0.000 1.037 178 H CA 0.587 56.425 56.048 -0.351 0.000 1.250 178 H CB 0.051 29.506 29.762 -0.512 0.000 1.373 178 H HN 0.107 nan 8.280 nan 0.000 0.580 179 A N 0.656 123.303 122.820 -0.289 0.000 2.169 179 A HA 0.007 4.325 4.320 -0.003 0.000 0.212 179 A C 1.255 178.733 177.584 -0.177 0.000 1.153 179 A CA 0.647 52.543 52.037 -0.236 0.000 0.756 179 A CB -0.485 18.419 19.000 -0.161 0.000 0.813 179 A HN 0.792 nan 8.150 nan 0.000 0.471 180 Y N -7.804 112.307 120.300 -0.315 0.000 2.673 180 Y HA 0.281 4.830 4.550 -0.002 0.000 0.289 180 Y C 1.387 177.279 175.900 -0.014 0.000 0.975 180 Y CA -0.499 57.422 58.100 -0.297 0.000 1.163 180 Y CB -0.309 37.520 38.460 -1.052 0.000 1.425 180 Y HN -0.029 nan 8.280 nan 0.000 0.588 181 Y N 2.015 121.961 120.300 -0.590 0.000 2.114 181 Y HA -0.244 4.304 4.550 -0.003 0.000 0.282 181 Y C 2.129 177.991 175.900 -0.063 0.000 1.165 181 Y CA 2.626 60.548 58.100 -0.297 0.000 1.148 181 Y CB -0.212 38.038 38.460 -0.349 0.000 0.972 181 Y HN 0.246 nan 8.280 nan 0.000 0.504 182 L N -0.352 120.931 121.223 0.101 0.000 2.187 182 L HA -0.280 4.058 4.340 -0.003 0.000 0.213 182 L C 2.447 179.310 176.870 -0.012 0.000 1.100 182 L CA 1.894 56.776 54.840 0.070 0.000 0.765 182 L CB -0.387 41.716 42.059 0.072 0.000 0.904 182 L HN 0.384 nan 8.230 nan 0.000 0.437 183 Q N -1.329 118.453 119.800 -0.029 0.000 2.387 183 Q HA -0.069 4.269 4.340 -0.003 0.000 0.208 183 Q C 1.676 177.489 176.000 -0.313 0.000 0.935 183 Q CA 0.535 56.227 55.803 -0.185 0.000 0.891 183 Q CB 0.186 28.772 28.738 -0.253 0.000 1.007 183 Q HN 0.437 nan 8.270 nan 0.000 0.548 184 Y N 0.604 120.906 120.300 0.003 0.000 2.462 184 Y HA 0.219 4.767 4.550 -0.003 0.000 0.261 184 Y C 0.920 176.740 175.900 -0.133 0.000 1.146 184 Y CA -0.036 58.066 58.100 0.003 0.000 1.283 184 Y CB 0.351 38.876 38.460 0.109 0.000 1.090 184 Y HN 0.080 nan 8.280 nan 0.000 0.526 185 L N -0.588 120.477 121.223 -0.263 0.000 6.706 185 L HA -0.524 3.814 4.340 -0.003 0.000 0.053 185 L C 1.649 178.041 176.870 -0.797 0.000 1.950 185 L CA 1.320 55.669 54.840 -0.818 0.000 1.620 185 L CB -0.915 40.919 42.059 -0.376 0.000 2.781 185 L HN 0.360 nan 8.230 nan 0.000 1.068 186 N N 0.288 118.750 118.700 -0.398 0.000 2.494 186 N HA -0.097 4.641 4.740 -0.003 0.000 0.182 186 N C 0.578 176.134 175.510 0.078 0.000 1.076 186 N CA 1.148 54.198 53.050 0.001 0.000 0.908 186 N CB -0.500 38.036 38.487 0.081 0.000 0.967 186 N HN 0.588 nan 8.380 nan 0.000 0.449 187 D N 2.199 122.628 120.400 0.048 0.000 2.600 187 D HA 0.013 4.651 4.640 -0.003 0.000 0.226 187 D C 1.181 177.470 176.300 -0.018 0.000 1.119 187 D CA -0.141 53.889 54.000 0.049 0.000 1.051 187 D CB 0.105 40.957 40.800 0.087 0.000 1.106 187 D HN 0.427 nan 8.370 nan 0.000 0.491 188 K N 0.646 120.965 120.400 -0.136 0.000 2.283 188 K HA -0.081 4.237 4.320 -0.003 0.000 0.202 188 K C 1.673 178.109 176.600 -0.273 0.000 1.048 188 K CA 0.844 56.867 56.287 -0.441 0.000 0.948 188 K CB 0.031 32.265 32.500 -0.443 0.000 0.742 188 K HN 0.147 nan 8.250 nan 0.000 0.458 189 A N 1.538 124.271 122.820 -0.145 0.000 1.930 189 A HA -0.062 4.256 4.320 -0.003 0.000 0.217 189 A C 2.142 179.663 177.584 -0.105 0.000 1.175 189 A CA 1.605 53.578 52.037 -0.107 0.000 0.627 189 A CB -0.448 18.522 19.000 -0.051 0.000 0.815 189 A HN 0.325 nan 8.150 nan 0.000 0.443 190 S N -1.900 113.754 115.700 -0.077 0.000 2.436 190 S HA -0.041 4.427 4.470 -0.003 0.000 0.228 190 S C 1.722 176.140 174.600 -0.303 0.000 1.014 190 S CA 0.965 59.150 58.200 -0.025 0.000 0.950 190 S CB -0.413 62.903 63.200 0.193 0.000 0.784 190 S HN 0.746 nan 8.310 nan 0.000 0.504 191 Y N 2.576 122.377 120.300 -0.831 0.000 2.184 191 Y HA 0.061 4.610 4.550 -0.002 0.000 0.290 191 Y C 2.293 177.838 175.900 -0.592 0.000 1.129 191 Y CA 0.852 58.197 58.100 -1.258 0.000 1.144 191 Y CB -0.973 36.795 38.460 -1.154 0.000 0.995 191 Y HN 0.170 nan 8.280 nan 0.000 0.513 192 A N 0.842 123.286 122.820 -0.626 0.000 1.883 192 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 192 A C 2.202 179.571 177.584 -0.357 0.000 1.186 192 A CA 2.155 53.843 52.037 -0.580 0.000 0.624 192 A CB -0.628 18.191 19.000 -0.302 0.000 0.822 192 A HN 0.540 nan 8.150 nan 0.000 0.444 193 K N -0.851 119.482 120.400 -0.111 0.000 2.211 193 K HA -0.025 4.293 4.320 -0.003 0.000 0.203 193 K C 1.945 178.617 176.600 0.121 0.000 1.050 193 K CA 0.859 57.228 56.287 0.137 0.000 0.945 193 K CB -0.247 32.308 32.500 0.091 0.000 0.732 193 K HN 0.475 nan 8.250 nan 0.000 0.451 194 G N 1.072 109.860 108.800 -0.020 0.000 2.453 194 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.215 194 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.215 194 G C 1.397 176.259 174.900 -0.063 0.000 1.147 194 G CA -0.053 45.116 45.100 0.116 0.000 0.802 194 G HN 0.203 nan 8.290 nan 0.000 0.535 195 I N -0.576 119.807 120.570 -0.312 0.000 2.567 195 I HA -0.099 4.069 4.170 -0.003 0.000 0.257 195 I C 2.215 178.071 176.117 -0.435 0.000 1.184 195 I CA 0.706 61.767 61.300 -0.399 0.000 1.451 195 I CB -0.012 37.612 38.000 -0.627 0.000 1.089 195 I HN 0.360 nan 8.210 nan 0.000 0.441 196 W N 1.005 122.175 121.300 -0.216 0.000 2.331 196 W HA -0.232 4.427 4.660 -0.002 0.000 0.291 196 W C 2.276 178.695 176.519 -0.166 0.000 1.214 196 W CA 0.712 57.965 57.345 -0.153 0.000 1.228 196 W CB -0.603 28.800 29.460 -0.096 0.000 1.135 196 W HN 0.182 nan 8.180 nan 0.000 0.537 197 N N 0.127 118.734 118.700 -0.154 0.000 2.381 197 N HA -0.101 4.637 4.740 -0.003 0.000 0.182 197 N C 1.327 176.661 175.510 -0.294 0.000 1.025 197 N CA 1.792 54.623 53.050 -0.366 0.000 0.888 197 N CB -0.190 37.615 38.487 -1.137 0.000 0.965 197 N HN 0.226 nan 8.380 nan 0.000 0.438 198 V N -1.837 117.914 119.914 -0.271 0.000 3.176 198 V HA 0.333 4.451 4.120 -0.003 0.000 0.332 198 V C 0.372 176.293 176.094 -0.288 0.000 1.414 198 V CA -0.463 61.705 62.300 -0.220 0.000 1.133 198 V CB -0.061 31.664 31.823 -0.163 0.000 1.088 198 V HN -0.123 nan 8.190 nan 0.000 0.473 199 I N 3.164 123.514 120.570 -0.367 0.000 2.517 199 I HA 0.202 4.370 4.170 -0.003 0.000 0.285 199 I C 0.599 176.334 176.117 -0.638 0.000 1.106 199 I CA 0.522 61.413 61.300 -0.681 0.000 1.402 199 I CB 0.475 37.778 38.000 -1.162 0.000 1.399 199 I HN 0.303 nan 8.210 nan 0.000 0.535 200 N N 6.653 125.064 118.700 -0.482 0.000 2.739 200 N HA -0.010 4.728 4.740 -0.003 0.000 0.266 200 N C 0.729 176.082 175.510 -0.261 0.000 1.168 200 N CA -0.069 52.829 53.050 -0.252 0.000 1.055 200 N CB -0.017 38.404 38.487 -0.110 0.000 1.393 200 N HN 0.444 nan 8.380 nan 0.000 0.514 201 W N 2.314 123.565 121.300 -0.082 0.000 2.374 201 W HA -0.103 4.555 4.660 -0.002 0.000 0.288 201 W C 2.150 178.647 176.519 -0.037 0.000 1.218 201 W CA 0.836 58.129 57.345 -0.086 0.000 1.245 201 W CB -0.059 29.325 29.460 -0.126 0.000 1.126 201 W HN 0.601 nan 8.180 nan 0.000 0.545 202 A N 0.285 123.204 122.820 0.165 0.000 1.933 202 A HA -0.254 4.064 4.320 -0.003 0.000 0.218 202 A C 1.807 179.453 177.584 0.104 0.000 1.175 202 A CA 2.042 54.149 52.037 0.116 0.000 0.628 202 A CB -0.688 18.359 19.000 0.079 0.000 0.814 202 A HN 0.296 nan 8.150 nan 0.000 0.444 203 E N 0.296 120.543 120.200 0.078 0.000 2.107 203 E HA 0.026 4.374 4.350 -0.003 0.000 0.191 203 E C 1.925 178.595 176.600 0.117 0.000 0.982 203 E CA 1.421 57.869 56.400 0.080 0.000 0.809 203 E CB -0.454 29.280 29.700 0.057 0.000 0.756 203 E HN 0.433 nan 8.360 nan 0.000 0.459 204 A N 0.560 123.457 122.820 0.128 0.000 1.933 204 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 204 A C 2.186 179.926 177.584 0.260 0.000 1.175 204 A CA 1.815 53.981 52.037 0.216 0.000 0.628 204 A CB -0.739 18.412 19.000 0.252 0.000 0.814 204 A HN 0.352 nan 8.150 nan 0.000 0.444 205 E N 0.743 121.082 120.200 0.232 0.000 2.058 205 E HA -0.199 4.149 4.350 -0.003 0.000 0.194 205 E C 1.740 178.456 176.600 0.194 0.000 0.997 205 E CA 2.070 58.599 56.400 0.216 0.000 0.801 205 E CB -0.503 29.287 29.700 0.150 0.000 0.746 205 E HN 0.775 nan 8.360 nan 0.000 0.450 206 N N -0.559 118.227 118.700 0.143 0.000 2.120 206 N HA -0.130 4.608 4.740 -0.003 0.000 0.188 206 N C 1.929 177.506 175.510 0.112 0.000 1.024 206 N CA 1.060 54.173 53.050 0.105 0.000 0.852 206 N CB -0.102 38.434 38.487 0.082 0.000 1.003 206 N HN 0.081 nan 8.380 nan 0.000 0.424 207 R N -0.147 120.441 120.500 0.146 0.000 2.075 207 R HA -0.150 4.189 4.340 -0.003 0.000 0.232 207 R C 1.996 178.401 176.300 0.175 0.000 1.126 207 R CA 1.106 57.292 56.100 0.144 0.000 0.963 207 R CB -0.421 29.978 30.300 0.165 0.000 0.858 207 R HN 0.357 nan 8.270 nan 0.000 0.435 208 Y N 1.500 121.857 120.300 0.096 0.000 2.200 208 Y HA -0.111 4.438 4.550 -0.003 0.000 0.290 208 Y C 1.899 177.836 175.900 0.060 0.000 1.137 208 Y CA 1.124 59.277 58.100 0.088 0.000 1.163 208 Y CB -0.189 38.335 38.460 0.108 0.000 0.988 208 Y HN -0.080 nan 8.280 nan 0.000 0.518 209 I N -0.097 120.442 120.570 -0.051 0.000 2.315 209 I HA -0.286 3.883 4.170 -0.003 0.000 0.248 209 I C 2.595 178.640 176.117 -0.121 0.000 1.117 209 I CA 1.194 62.403 61.300 -0.152 0.000 1.404 209 I CB -0.686 37.299 38.000 -0.025 0.000 1.071 209 I HN 0.304 nan 8.210 nan 0.000 0.419 210 A N 0.527 123.321 122.820 -0.043 0.000 1.929 210 A HA 0.040 4.359 4.320 -0.003 0.000 0.216 210 A C 2.005 179.563 177.584 -0.045 0.000 1.176 210 A CA 1.122 53.141 52.037 -0.030 0.000 0.628 210 A CB -1.069 17.934 19.000 0.005 0.000 0.816 210 A HN 0.534 nan 8.150 nan 0.000 0.444 211 G N 0.083 108.858 108.800 -0.041 0.000 2.356 211 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.296 211 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.296 211 G C -0.129 174.762 174.900 -0.016 0.000 1.022 211 G CA 0.603 45.684 45.100 -0.032 0.000 0.961 211 G HN 0.667 nan 8.290 nan 0.000 0.510 212 D N 0.393 120.790 120.400 -0.006 0.000 2.347 212 D HA 0.293 4.932 4.640 -0.003 0.000 0.235 212 D C 1.076 177.364 176.300 -0.021 0.000 1.149 212 D CA -0.309 53.683 54.000 -0.013 0.000 0.850 212 D CB 0.443 41.237 40.800 -0.009 0.000 1.061 212 D HN 0.404 nan 8.370 nan 0.000 0.487 213 K N 0.000 120.382 120.400 -0.029 0.000 2.780 213 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 213 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 213 K CB 0.000 32.473 32.500 -0.044 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543