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 2i82_1_A DATA FIRST_RESID 4 DATA SEQUENCE ENYNPPQEPW LVILYQDDHI XVVNKPSGLL SVPGRLEEHK DSVXTRIQRD DATA SEQUENCE YPQAESVHRL DXATSGVIVV ALTKAAEREL KRQFREREPK KQYVARVWGH DATA SEQUENCE PSPAEGLVDL PLICDWPNRP KQKVCYETGK PAQTEYEVVE YAADNTARVV DATA SEQUENCE LKPITGRSHQ LRVHXLALGH PILGDRFYAS PEARAXAPRL LLHAEXLTIT DATA SEQUENCE HPAYGNSXTF KAPADF 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.663 176.600 0.104 0.000 1.382 4 E CA 0.000 56.438 56.400 0.064 0.000 0.976 4 E CB 0.000 29.724 29.700 0.040 0.000 0.812 5 N N 1.077 119.837 118.700 0.101 0.000 2.558 5 N HA 0.335 5.075 4.740 -0.000 0.000 0.242 5 N C -1.537 174.072 175.510 0.166 0.000 0.979 5 N CA -0.236 52.885 53.050 0.119 0.000 0.931 5 N CB 1.093 39.619 38.487 0.065 0.000 1.122 5 N HN 0.505 nan 8.380 nan 0.000 0.508 6 Y N 2.820 123.171 120.300 0.085 0.000 2.730 6 Y HA 0.030 4.580 4.550 -0.000 0.000 0.354 6 Y C -0.266 175.670 175.900 0.060 0.000 1.139 6 Y CA 0.189 58.336 58.100 0.078 0.000 1.516 6 Y CB -0.277 38.285 38.460 0.169 0.000 1.204 6 Y HN 0.310 nan 8.280 nan 0.000 0.520 7 N N 8.217 126.772 118.700 -0.242 0.000 2.762 7 N HA 0.238 4.978 4.740 -0.000 0.000 0.252 7 N C -2.858 172.456 175.510 -0.327 0.000 1.269 7 N CA -1.179 51.714 53.050 -0.261 0.000 0.799 7 N CB 1.307 39.737 38.487 -0.096 0.000 1.173 7 N HN 0.413 nan 8.380 nan 0.000 0.516 8 P HA 0.245 nan 4.420 nan 0.000 0.275 8 P C -2.347 174.859 177.300 -0.156 0.000 1.228 8 P CA -0.839 62.053 63.100 -0.347 0.000 0.786 8 P CB 0.053 31.499 31.700 -0.423 0.000 0.927 9 P HA -0.030 nan 4.420 nan 0.000 0.266 9 P C -0.022 177.288 177.300 0.017 0.000 1.193 9 P CA 0.265 63.350 63.100 -0.025 0.000 0.770 9 P CB 0.841 32.535 31.700 -0.010 0.000 0.836 10 Q N 0.522 120.361 119.800 0.065 0.000 2.317 10 Q HA 0.131 4.471 4.340 -0.000 0.000 0.220 10 Q C -0.054 176.057 176.000 0.184 0.000 0.873 10 Q CA 0.663 56.567 55.803 0.168 0.000 0.936 10 Q CB 0.930 29.749 28.738 0.134 0.000 1.105 10 Q HN 0.645 nan 8.270 nan 0.000 0.520 11 E N 1.606 121.869 120.200 0.105 0.000 2.220 11 E HA 0.369 4.719 4.350 -0.000 0.000 0.256 11 E C -2.321 174.320 176.600 0.069 0.000 0.881 11 E CA -1.524 54.931 56.400 0.091 0.000 0.766 11 E CB 1.598 31.333 29.700 0.057 0.000 1.187 11 E HN -0.004 nan 8.360 nan 0.000 0.419 12 P HA 0.084 nan 4.420 nan 0.000 0.276 12 P C -0.244 177.164 177.300 0.181 0.000 1.252 12 P CA -0.541 62.630 63.100 0.118 0.000 0.802 12 P CB 0.713 32.468 31.700 0.092 0.000 1.035 13 W N 0.799 122.102 121.300 0.005 0.000 2.407 13 W HA 0.152 4.812 4.660 -0.000 0.000 0.305 13 W C -0.202 176.323 176.519 0.011 0.000 1.196 13 W CA 1.085 58.434 57.345 0.006 0.000 1.311 13 W CB 0.039 29.505 29.460 0.009 0.000 1.135 13 W HN 0.103 nan 8.180 nan 0.000 0.514 14 L N 0.478 121.792 121.223 0.151 0.000 2.493 14 L HA 0.289 4.629 4.340 -0.000 0.000 0.265 14 L C -1.220 175.679 176.870 0.050 0.000 0.954 14 L CA -1.018 53.826 54.840 0.007 0.000 0.844 14 L CB 2.320 44.371 42.059 -0.013 0.000 1.302 14 L HN -0.546 nan 8.230 nan 0.000 0.405 15 V N 4.609 124.531 119.914 0.013 0.000 2.294 15 V HA 0.374 4.494 4.120 -0.000 0.000 0.272 15 V C 0.262 176.361 176.094 0.008 0.000 1.027 15 V CA -0.252 62.062 62.300 0.025 0.000 0.823 15 V CB 1.228 33.066 31.823 0.025 0.000 1.030 15 V HN 0.476 nan 8.190 nan 0.000 0.457 16 I N 5.372 125.950 120.570 0.015 0.000 2.371 16 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 16 I C 0.967 177.093 176.117 0.014 0.000 1.028 16 I CA -0.067 61.230 61.300 -0.006 0.000 1.345 16 I CB 1.498 39.492 38.000 -0.010 0.000 1.407 16 I HN 0.559 nan 8.210 nan 0.000 0.501 17 L N 6.764 127.993 121.223 0.010 0.000 2.354 17 L HA 0.160 4.500 4.340 -0.000 0.000 0.212 17 L C -0.233 176.734 176.870 0.161 0.000 1.091 17 L CA 0.279 55.162 54.840 0.071 0.000 0.828 17 L CB 0.114 42.210 42.059 0.061 0.000 0.973 17 L HN 0.558 nan 8.230 nan 0.000 0.461 18 Y N 0.602 120.855 120.300 -0.079 0.000 2.573 18 Y HA 0.408 4.958 4.550 -0.000 0.000 0.328 18 Y C -1.834 174.018 175.900 -0.080 0.000 1.170 18 Y CA -1.383 56.696 58.100 -0.035 0.000 1.078 18 Y CB 1.084 39.548 38.460 0.006 0.000 1.341 18 Y HN 0.101 nan 8.280 nan 0.000 0.459 19 Q N 2.715 121.957 119.800 -0.931 0.000 2.479 19 Q HA 0.651 4.991 4.340 -0.000 0.000 0.276 19 Q C -2.121 173.492 176.000 -0.645 0.000 0.989 19 Q CA -0.615 54.824 55.803 -0.608 0.000 0.864 19 Q CB 2.811 31.372 28.738 -0.296 0.000 1.444 19 Q HN 0.623 nan 8.270 nan 0.000 0.388 20 D N -0.670 119.573 120.400 -0.261 0.000 3.057 20 D HA 0.301 4.941 4.640 -0.000 0.000 0.328 20 D C -0.491 175.817 176.300 0.013 0.000 1.317 20 D CA -0.477 53.504 54.000 -0.031 0.000 0.973 20 D CB -0.089 40.856 40.800 0.242 0.000 1.424 20 D HN 0.360 nan 8.370 nan 0.000 0.569 21 D N -1.371 119.039 120.400 0.017 0.000 2.363 21 D HA -0.032 4.608 4.640 -0.000 0.000 0.220 21 D C 0.882 176.968 176.300 -0.356 0.000 0.994 21 D CA 0.900 54.787 54.000 -0.188 0.000 0.890 21 D CB 0.088 40.709 40.800 -0.297 0.000 0.906 21 D HN 0.406 nan 8.370 nan 0.000 0.530 22 H N -0.566 118.550 119.070 0.075 0.000 2.695 22 H HA 0.257 4.813 4.556 -0.000 0.000 0.267 22 H C 1.373 176.666 175.328 -0.058 0.000 0.973 22 H CA 0.198 56.251 56.048 0.008 0.000 1.223 22 H CB 1.748 31.516 29.762 0.010 0.000 1.442 22 H HN 0.164 nan 8.280 nan 0.000 0.478 26 V N 2.924 122.767 119.914 -0.119 0.000 2.769 26 V HA 0.584 4.704 4.120 -0.000 0.000 0.312 26 V C -0.274 175.785 176.094 -0.059 0.000 1.061 26 V CA -0.780 61.472 62.300 -0.080 0.000 0.931 26 V CB 2.376 34.146 31.823 -0.088 0.000 1.010 26 V HN 0.879 nan 8.190 nan 0.000 0.433 27 N N 3.501 122.183 118.700 -0.031 0.000 2.645 27 N HA 0.162 4.902 4.740 -0.000 0.000 0.233 27 N C -0.337 175.165 175.510 -0.012 0.000 1.058 27 N CA -0.228 52.816 53.050 -0.010 0.000 0.942 27 N CB 0.450 38.955 38.487 0.030 0.000 1.210 27 N HN 0.693 nan 8.380 nan 0.000 0.512 28 K N 4.034 124.413 120.400 -0.035 0.000 2.368 28 K HA 0.243 4.563 4.320 -0.000 0.000 0.282 28 K C -2.280 174.326 176.600 0.010 0.000 1.035 28 K CA -1.240 55.028 56.287 -0.031 0.000 0.973 28 K CB 0.667 33.135 32.500 -0.053 0.000 0.957 28 K HN 0.371 nan 8.250 nan 0.000 0.474 29 P HA 0.017 nan 4.420 nan 0.000 0.279 29 P C -0.780 176.546 177.300 0.042 0.000 1.252 29 P CA -0.532 62.592 63.100 0.039 0.000 0.811 29 P CB 1.412 33.124 31.700 0.020 0.000 1.035 30 S N 0.171 115.911 115.700 0.066 0.000 2.549 30 S HA 0.394 4.864 4.470 -0.000 0.000 0.283 30 S C 1.372 175.989 174.600 0.027 0.000 1.320 30 S CA 1.166 59.400 58.200 0.056 0.000 1.058 30 S CB -1.239 62.002 63.200 0.070 0.000 0.882 30 S HN 0.882 nan 8.310 nan 0.000 0.498 31 G N 2.620 111.434 108.800 0.024 0.000 2.232 31 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.226 31 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.226 31 G C -0.256 174.684 174.900 0.067 0.000 0.996 31 G CA 0.141 45.258 45.100 0.029 0.000 0.626 31 G HN 0.956 nan 8.290 nan 0.000 0.509 32 L N 2.028 123.282 121.223 0.050 0.000 2.295 32 L HA 0.792 5.132 4.340 -0.000 0.000 0.285 32 L C 0.474 177.401 176.870 0.095 0.000 1.035 32 L CA -0.963 53.920 54.840 0.071 0.000 0.806 32 L CB 1.131 43.182 42.059 -0.013 0.000 1.214 32 L HN 0.174 nan 8.230 nan 0.000 0.426 33 L N 3.980 125.304 121.223 0.169 0.000 2.439 33 L HA 0.183 4.523 4.340 -0.000 0.000 0.269 33 L C 1.454 178.328 176.870 0.008 0.000 1.179 33 L CA 0.074 54.950 54.840 0.059 0.000 0.828 33 L CB 0.971 43.034 42.059 0.008 0.000 1.106 33 L HN 0.815 nan 8.230 nan 0.000 0.467 34 S N 1.071 116.757 115.700 -0.024 0.000 2.371 34 S HA -0.005 4.465 4.470 -0.000 0.000 0.224 34 S C 0.321 174.889 174.600 -0.055 0.000 1.029 34 S CA 0.594 58.759 58.200 -0.058 0.000 0.978 34 S CB 0.110 63.259 63.200 -0.086 0.000 0.833 34 S HN 0.527 nan 8.310 nan 0.000 0.466 35 V N -0.585 119.305 119.914 -0.041 0.000 3.046 35 V HA 0.631 4.751 4.120 -0.000 0.000 0.316 35 V C -3.009 173.073 176.094 -0.020 0.000 1.104 35 V CA -2.963 59.317 62.300 -0.032 0.000 1.006 35 V CB 1.420 33.223 31.823 -0.034 0.000 1.058 35 V HN -0.080 nan 8.190 nan 0.000 0.440 36 P HA 0.247 nan 4.420 nan 0.000 0.271 36 P C 0.316 177.613 177.300 -0.006 0.000 1.216 36 P CA 0.606 63.709 63.100 0.005 0.000 0.771 36 P CB 0.947 32.659 31.700 0.020 0.000 0.864 37 G N 2.543 111.335 108.800 -0.012 0.000 2.553 37 G HA2 0.079 4.039 3.960 -0.000 0.000 0.278 37 G HA3 0.079 4.039 3.960 -0.000 0.000 0.278 37 G C 0.979 175.899 174.900 0.032 0.000 1.349 37 G CA -0.469 44.627 45.100 -0.006 0.000 1.037 37 G HN 0.519 nan 8.290 nan 0.000 0.508 38 R N -1.280 119.250 120.500 0.049 0.000 2.055 38 R HA 0.116 4.456 4.340 -0.000 0.000 0.226 38 R C 0.964 177.274 176.300 0.016 0.000 1.135 38 R CA 0.247 56.368 56.100 0.034 0.000 0.959 38 R CB -0.482 29.837 30.300 0.032 0.000 0.854 38 R HN 0.388 nan 8.270 nan 0.000 0.431 39 L N 1.621 122.845 121.223 0.003 0.000 2.461 39 L HA 0.018 4.358 4.340 -0.000 0.000 0.272 39 L C 1.405 178.209 176.870 -0.111 0.000 1.197 39 L CA -0.278 54.493 54.840 -0.115 0.000 0.836 39 L CB 0.740 42.608 42.059 -0.318 0.000 1.105 39 L HN 0.209 nan 8.230 nan 0.000 0.477 40 E N 1.342 121.489 120.200 -0.089 0.000 2.160 40 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 40 E C 1.549 178.125 176.600 -0.039 0.000 0.991 40 E CA 1.515 57.891 56.400 -0.041 0.000 0.810 40 E CB 0.143 29.826 29.700 -0.029 0.000 0.742 40 E HN 0.615 nan 8.360 nan 0.000 0.466 41 E N -1.266 118.852 120.200 -0.137 0.000 2.418 41 E HA -0.079 4.271 4.350 -0.000 0.000 0.197 41 E C 0.421 177.048 176.600 0.045 0.000 1.026 41 E CA 0.815 57.163 56.400 -0.087 0.000 0.862 41 E CB -0.101 29.480 29.700 -0.199 0.000 0.799 41 E HN 0.507 nan 8.360 nan 0.000 0.518 42 H N -0.451 118.609 119.070 -0.017 0.000 2.467 42 H HA 0.272 4.828 4.556 -0.000 0.000 0.275 42 H C 0.819 176.096 175.328 -0.085 0.000 1.131 42 H CA -0.420 55.516 56.048 -0.187 0.000 0.989 42 H CB 0.595 30.195 29.762 -0.270 0.000 1.696 42 H HN -0.118 nan 8.280 nan 0.000 0.574 43 K N 0.296 120.782 120.400 0.143 0.000 2.242 43 K HA -0.005 4.315 4.320 -0.000 0.000 0.200 43 K C 0.444 177.133 176.600 0.148 0.000 1.050 43 K CA 0.271 56.625 56.287 0.111 0.000 0.981 43 K CB 0.121 32.673 32.500 0.086 0.000 0.795 43 K HN 0.287 nan 8.250 nan 0.000 0.477 44 D N 2.158 122.706 120.400 0.245 0.000 2.487 44 D HA 0.034 4.674 4.640 -0.000 0.000 0.243 44 D C -0.207 176.215 176.300 0.204 0.000 1.154 44 D CA 0.453 54.579 54.000 0.210 0.000 0.876 44 D CB 0.498 41.421 40.800 0.204 0.000 1.161 44 D HN 0.193 nan 8.370 nan 0.000 0.478 45 S N 1.374 117.104 115.700 0.049 0.000 2.703 45 S HA 0.414 4.884 4.470 -0.000 0.000 0.273 45 S C -0.364 174.166 174.600 -0.117 0.000 1.178 45 S CA -0.958 57.246 58.200 0.006 0.000 0.838 45 S CB 0.240 63.450 63.200 0.018 0.000 1.178 45 S HN 0.171 nan 8.310 nan 0.000 0.494 49 R N 0.937 121.324 120.500 -0.188 0.000 2.092 49 R HA 0.322 4.662 4.340 -0.000 0.000 0.231 49 R C 2.173 178.385 176.300 -0.147 0.000 1.119 49 R CA 1.652 57.450 56.100 -0.504 0.000 0.970 49 R CB -0.414 29.130 30.300 -1.260 0.000 0.864 49 R HN 0.434 nan 8.270 nan 0.000 0.440 50 I N 0.978 121.500 120.570 -0.080 0.000 2.233 50 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 50 I C 2.120 178.357 176.117 0.201 0.000 1.093 50 I CA 1.320 62.665 61.300 0.075 0.000 1.380 50 I CB -0.237 37.756 38.000 -0.012 0.000 1.067 50 I HN 0.194 nan 8.210 nan 0.000 0.413 51 Q N 0.196 120.072 119.800 0.127 0.000 2.439 51 Q HA -0.200 4.140 4.340 -0.000 0.000 0.211 51 Q C 2.185 178.272 176.000 0.144 0.000 0.978 51 Q CA 0.628 56.513 55.803 0.137 0.000 0.897 51 Q CB -0.187 28.602 28.738 0.085 0.000 0.956 51 Q HN 0.349 nan 8.270 nan 0.000 0.483 52 R N 1.112 121.725 120.500 0.189 0.000 2.081 52 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 52 R C 0.608 176.973 176.300 0.108 0.000 1.131 52 R CA 1.664 57.878 56.100 0.190 0.000 0.960 52 R CB 0.126 30.640 30.300 0.356 0.000 0.856 52 R HN 0.314 nan 8.270 nan 0.000 0.436 53 D N -1.497 118.973 120.400 0.118 0.000 2.388 53 D HA 0.000 4.640 4.640 -0.000 0.000 0.208 53 D C -0.261 175.819 176.300 -0.365 0.000 1.035 53 D CA 0.528 54.459 54.000 -0.116 0.000 0.875 53 D CB 0.406 41.131 40.800 -0.125 0.000 0.984 53 D HN 0.182 nan 8.370 nan 0.000 0.508 54 Y N 0.893 121.218 120.300 0.042 0.000 2.662 54 Y HA 0.234 4.784 4.550 -0.000 0.000 0.358 54 Y C -1.714 174.198 175.900 0.021 0.000 1.041 54 Y CA -1.963 56.150 58.100 0.022 0.000 1.184 54 Y CB 1.455 39.922 38.460 0.011 0.000 1.114 54 Y HN -0.148 nan 8.280 nan 0.000 0.650 55 P HA -0.215 nan 4.420 nan 0.000 0.218 55 P C 0.686 178.032 177.300 0.078 0.000 1.146 55 P CA 1.514 64.662 63.100 0.079 0.000 0.813 55 P CB 0.568 32.294 31.700 0.044 0.000 0.778 56 Q N -0.411 119.442 119.800 0.089 0.000 2.472 56 Q HA 0.166 4.506 4.340 -0.000 0.000 0.208 56 Q C 1.245 177.284 176.000 0.065 0.000 0.958 56 Q CA 0.069 55.914 55.803 0.069 0.000 0.932 56 Q CB -0.822 27.955 28.738 0.065 0.000 1.007 56 Q HN 0.218 nan 8.270 nan 0.000 0.508 57 A N 1.564 124.435 122.820 0.085 0.000 2.483 57 A HA 0.198 4.518 4.320 -0.000 0.000 0.238 57 A C 0.209 177.807 177.584 0.023 0.000 1.070 57 A CA 0.259 52.321 52.037 0.042 0.000 0.770 57 A CB 0.392 19.412 19.000 0.033 0.000 1.008 57 A HN -0.001 nan 8.150 nan 0.000 0.497 58 E N 0.180 120.383 120.200 0.005 0.000 2.366 58 E HA 0.379 4.729 4.350 -0.000 0.000 0.278 58 E C -0.685 175.910 176.600 -0.007 0.000 0.923 58 E CA -0.292 56.110 56.400 0.002 0.000 0.761 58 E CB 2.050 31.755 29.700 0.009 0.000 1.231 58 E HN 0.765 nan 8.360 nan 0.000 0.443 59 S N -0.194 115.498 115.700 -0.014 0.000 2.592 59 S HA 0.316 4.786 4.470 -0.000 0.000 0.271 59 S C 1.026 175.616 174.600 -0.016 0.000 1.326 59 S CA -0.186 58.002 58.200 -0.021 0.000 1.024 59 S CB 1.128 64.302 63.200 -0.043 0.000 0.921 59 S HN 0.412 nan 8.310 nan 0.000 0.527 60 V N -1.599 118.313 119.914 -0.004 0.000 3.539 60 V HA 0.416 4.536 4.120 -0.000 0.000 0.262 60 V C 0.207 176.164 176.094 -0.230 0.000 1.381 60 V CA 0.623 62.892 62.300 -0.052 0.000 1.060 60 V CB -1.709 30.130 31.823 0.027 0.000 0.842 60 V HN 1.159 nan 8.190 nan 0.000 0.445 61 H N -0.470 118.351 119.070 -0.416 0.000 3.017 61 H HA 0.852 5.408 4.556 -0.000 0.000 0.346 61 H C -1.079 174.107 175.328 -0.237 0.000 1.286 61 H CA -1.294 54.446 56.048 -0.513 0.000 1.120 61 H CB 1.613 30.781 29.762 -0.990 0.000 1.860 61 H HN 0.139 nan 8.280 nan 0.000 0.542 62 R N 0.997 121.340 120.500 -0.262 0.000 2.750 62 R HA 0.488 4.828 4.340 -0.000 0.000 0.281 62 R C -1.584 174.610 176.300 -0.177 0.000 0.972 62 R CA -1.132 54.829 56.100 -0.231 0.000 0.912 62 R CB 2.185 32.419 30.300 -0.110 0.000 1.187 62 R HN 0.285 nan 8.270 nan 0.000 0.464 63 L N 1.485 122.624 121.223 -0.140 0.000 2.334 63 L HA 0.332 4.672 4.340 -0.000 0.000 0.273 63 L C -0.089 176.790 176.870 0.015 0.000 1.013 63 L CA -0.338 54.480 54.840 -0.037 0.000 0.816 63 L CB 1.413 43.441 42.059 -0.051 0.000 1.278 63 L HN 0.528 nan 8.230 nan 0.000 0.431 67 T N 2.366 116.949 114.554 0.049 0.000 2.910 67 T HA 0.535 4.885 4.350 -0.000 0.000 0.293 67 T C 0.424 175.193 174.700 0.115 0.000 1.015 67 T CA 0.684 62.853 62.100 0.115 0.000 1.094 67 T CB 1.146 70.101 68.868 0.146 0.000 0.968 67 T HN 0.841 nan 8.240 nan 0.000 0.521 68 S N 0.811 116.614 115.700 0.172 0.000 2.648 68 S HA 0.977 5.447 4.470 -0.000 0.000 0.305 68 S C 0.095 174.668 174.600 -0.046 0.000 1.094 68 S CA -0.199 58.090 58.200 0.148 0.000 0.983 68 S CB 1.981 65.361 63.200 0.301 0.000 1.101 68 S HN 1.341 nan 8.310 nan 0.000 0.514 69 G N -0.322 108.393 108.800 -0.142 0.000 2.315 69 G HA2 0.192 4.152 3.960 -0.000 0.000 0.296 69 G HA3 0.192 4.152 3.960 -0.000 0.000 0.296 69 G C -1.231 173.535 174.900 -0.223 0.000 1.289 69 G CA -0.464 44.375 45.100 -0.435 0.000 0.996 69 G HN 1.337 nan 8.290 nan 0.000 0.487 70 V N 0.928 120.699 119.914 -0.239 0.000 2.521 70 V HA 0.503 4.623 4.120 -0.000 0.000 0.286 70 V C 0.702 176.775 176.094 -0.035 0.000 1.034 70 V CA 0.514 62.759 62.300 -0.092 0.000 1.045 70 V CB 0.874 32.681 31.823 -0.026 0.000 0.974 70 V HN 0.810 nan 8.190 nan 0.000 0.480 71 I N 5.268 125.828 120.570 -0.017 0.000 2.607 71 I HA 0.569 4.739 4.170 -0.000 0.000 0.290 71 I C -1.006 175.177 176.117 0.110 0.000 1.129 71 I CA -0.604 60.699 61.300 0.005 0.000 1.042 71 I CB 2.087 39.972 38.000 -0.191 0.000 1.242 71 I HN 0.443 nan 8.210 nan 0.000 0.421 72 V N 8.071 128.226 119.914 0.402 0.000 2.472 72 V HA 0.640 4.760 4.120 -0.000 0.000 0.290 72 V C -0.886 175.283 176.094 0.124 0.000 1.037 72 V CA -0.112 62.271 62.300 0.138 0.000 0.908 72 V CB 1.907 33.791 31.823 0.102 0.000 0.985 72 V HN 0.513 nan 8.190 nan 0.000 0.454 73 V N 6.051 125.968 119.914 0.004 0.000 2.604 73 V HA 0.761 4.881 4.120 -0.000 0.000 0.305 73 V C 0.343 176.416 176.094 -0.035 0.000 1.043 73 V CA -0.398 61.892 62.300 -0.016 0.000 0.888 73 V CB 1.731 33.513 31.823 -0.068 0.000 0.995 73 V HN 1.120 nan 8.190 nan 0.000 0.429 74 A N 3.962 126.773 122.820 -0.015 0.000 2.354 74 A HA 0.713 5.033 4.320 -0.000 0.000 0.269 74 A C 0.456 178.022 177.584 -0.031 0.000 1.109 74 A CA -0.232 51.797 52.037 -0.014 0.000 0.800 74 A CB 0.440 19.445 19.000 0.009 0.000 1.045 74 A HN 0.907 nan 8.150 nan 0.000 0.489 75 L N 1.148 122.353 121.223 -0.030 0.000 2.638 75 L HA 0.172 4.512 4.340 -0.000 0.000 0.232 75 L C 0.932 177.812 176.870 0.017 0.000 1.099 75 L CA 0.743 55.565 54.840 -0.031 0.000 0.883 75 L CB 0.158 42.165 42.059 -0.086 0.000 1.136 75 L HN 0.902 nan 8.230 nan 0.000 0.492 76 T N -5.126 109.443 114.554 0.025 0.000 2.896 76 T HA 0.297 4.647 4.350 -0.000 0.000 0.297 76 T C 0.415 175.137 174.700 0.037 0.000 1.108 76 T CA -0.716 61.406 62.100 0.037 0.000 1.004 76 T CB 2.743 71.642 68.868 0.052 0.000 1.159 76 T HN -0.266 nan 8.240 nan 0.000 0.499 77 K N 1.257 121.678 120.400 0.036 0.000 2.097 77 K HA 0.130 4.450 4.320 -0.000 0.000 0.206 77 K C 2.333 178.952 176.600 0.032 0.000 1.049 77 K CA 1.923 58.229 56.287 0.031 0.000 0.933 77 K CB -1.014 31.503 32.500 0.028 0.000 0.717 77 K HN 0.755 nan 8.250 nan 0.000 0.442 78 A N 0.325 123.169 122.820 0.040 0.000 1.877 78 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 78 A C 2.352 179.955 177.584 0.031 0.000 1.186 78 A CA 1.994 54.053 52.037 0.038 0.000 0.620 78 A CB -1.033 17.996 19.000 0.049 0.000 0.822 78 A HN 0.376 nan 8.150 nan 0.000 0.443 79 A N -0.496 122.349 122.820 0.042 0.000 1.902 79 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 79 A C 2.067 179.662 177.584 0.019 0.000 1.181 79 A CA 1.762 53.812 52.037 0.022 0.000 0.623 79 A CB -0.556 18.466 19.000 0.038 0.000 0.818 79 A HN 0.645 nan 8.150 nan 0.000 0.443 80 E N -0.143 120.073 120.200 0.026 0.000 2.085 80 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 80 E C 2.295 178.916 176.600 0.035 0.000 0.994 80 E CA 1.191 57.608 56.400 0.029 0.000 0.801 80 E CB -0.137 29.577 29.700 0.024 0.000 0.743 80 E HN 0.598 nan 8.360 nan 0.000 0.453 81 R N 0.160 120.678 120.500 0.030 0.000 2.073 81 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 81 R C 2.452 178.771 176.300 0.032 0.000 1.134 81 R CA 1.568 57.686 56.100 0.029 0.000 0.952 81 R CB -0.310 30.004 30.300 0.023 0.000 0.850 81 R HN 0.131 nan 8.270 nan 0.000 0.433 82 E N 1.318 121.532 120.200 0.023 0.000 2.072 82 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 82 E C 1.900 178.517 176.600 0.028 0.000 0.985 82 E CA 1.162 57.571 56.400 0.015 0.000 0.801 82 E CB -0.251 29.446 29.700 -0.005 0.000 0.750 82 E HN 0.243 nan 8.360 nan 0.000 0.452 83 L N 0.239 121.490 121.223 0.047 0.000 2.056 83 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 83 L C 2.530 179.535 176.870 0.225 0.000 1.078 83 L CA 1.452 56.355 54.840 0.105 0.000 0.749 83 L CB -0.338 41.797 42.059 0.128 0.000 0.901 83 L HN 0.102 nan 8.230 nan 0.000 0.433 84 K N -0.384 120.116 120.400 0.166 0.000 2.147 84 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 84 K C 2.213 178.907 176.600 0.157 0.000 1.049 84 K CA 0.950 57.343 56.287 0.176 0.000 0.936 84 K CB -0.160 32.388 32.500 0.080 0.000 0.722 84 K HN 0.213 nan 8.250 nan 0.000 0.446 85 R N 1.669 122.224 120.500 0.091 0.000 2.073 85 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 85 R C 2.076 178.403 176.300 0.044 0.000 1.134 85 R CA 1.625 57.759 56.100 0.056 0.000 0.952 85 R CB -0.045 30.272 30.300 0.028 0.000 0.850 85 R HN 0.271 nan 8.270 nan 0.000 0.433 86 Q N -0.523 119.286 119.800 0.015 0.000 2.045 86 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 86 Q C 2.049 177.982 176.000 -0.113 0.000 0.991 86 Q CA 2.163 57.913 55.803 -0.088 0.000 0.851 86 Q CB -0.241 28.384 28.738 -0.189 0.000 0.911 86 Q HN 0.342 nan 8.270 nan 0.000 0.418 87 F N 0.257 120.188 119.950 -0.031 0.000 2.171 87 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 87 F C 2.557 178.355 175.800 -0.003 0.000 1.090 87 F CA 1.154 59.142 58.000 -0.020 0.000 1.293 87 F CB -0.101 38.887 39.000 -0.020 0.000 1.013 87 F HN -0.019 nan 8.300 nan 0.000 0.486 88 R N 0.383 120.988 120.500 0.176 0.000 2.096 88 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 88 R C 1.515 177.850 176.300 0.058 0.000 1.127 88 R CA 1.222 57.383 56.100 0.102 0.000 0.968 88 R CB -0.073 30.272 30.300 0.076 0.000 0.861 88 R HN 0.085 nan 8.270 nan 0.000 0.440 89 E N 0.577 120.796 120.200 0.031 0.000 2.476 89 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 89 E C -0.138 176.457 176.600 -0.008 0.000 1.064 89 E CA 0.044 56.448 56.400 0.006 0.000 0.866 89 E CB 0.424 30.118 29.700 -0.010 0.000 0.952 89 E HN 0.145 nan 8.360 nan 0.000 0.492 90 R N -0.059 120.439 120.500 -0.003 0.000 3.641 90 R HA -0.204 4.135 4.340 -0.000 0.000 0.286 90 R C 0.568 176.830 176.300 -0.064 0.000 1.153 90 R CA 0.751 56.843 56.100 -0.014 0.000 0.775 90 R CB -2.755 27.550 30.300 0.009 0.000 1.215 90 R HN 0.441 nan 8.270 nan 0.000 0.474 91 E N 0.041 120.169 120.200 -0.119 0.000 2.122 91 E HA 0.039 4.389 4.350 -0.000 0.000 0.190 91 E C -1.386 175.099 176.600 -0.192 0.000 0.977 91 E CA 0.157 56.475 56.400 -0.137 0.000 0.820 91 E CB -0.182 29.438 29.700 -0.133 0.000 0.770 91 E HN 0.414 nan 8.360 nan 0.000 0.462 92 P HA 0.050 nan 4.420 nan 0.000 0.271 92 P C -0.852 176.346 177.300 -0.170 0.000 1.218 92 P CA 0.384 63.278 63.100 -0.344 0.000 0.780 92 P CB 0.771 32.027 31.700 -0.739 0.000 0.901 93 K N 2.540 122.876 120.400 -0.106 0.000 2.265 93 K HA 0.364 4.684 4.320 -0.000 0.000 0.267 93 K C -0.083 176.525 176.600 0.014 0.000 0.994 93 K CA -0.595 55.673 56.287 -0.032 0.000 0.860 93 K CB 1.649 34.129 32.500 -0.034 0.000 1.099 93 K HN 0.322 nan 8.250 nan 0.000 0.448 94 K N 2.290 122.740 120.400 0.083 0.000 2.221 94 K HA 0.240 4.560 4.320 -0.000 0.000 0.258 94 K C -0.822 175.882 176.600 0.173 0.000 0.944 94 K CA -0.683 55.696 56.287 0.153 0.000 0.823 94 K CB 2.059 34.741 32.500 0.304 0.000 1.113 94 K HN 0.426 nan 8.250 nan 0.000 0.431 95 Q N 2.804 122.671 119.800 0.111 0.000 2.304 95 Q HA 0.340 4.680 4.340 -0.000 0.000 0.270 95 Q C -1.694 174.352 176.000 0.077 0.000 1.035 95 Q CA -0.660 55.223 55.803 0.134 0.000 0.781 95 Q CB 1.073 29.849 28.738 0.063 0.000 1.261 95 Q HN 0.533 nan 8.270 nan 0.000 0.444 96 Y N 0.891 121.240 120.300 0.081 0.000 2.630 96 Y HA 0.737 5.287 4.550 -0.000 0.000 0.337 96 Y C -0.721 175.255 175.900 0.126 0.000 1.051 96 Y CA -0.819 57.342 58.100 0.101 0.000 1.121 96 Y CB 2.203 40.728 38.460 0.109 0.000 1.299 96 Y HN 0.439 nan 8.280 nan 0.000 0.498 97 V N 1.031 121.155 119.914 0.350 0.000 2.841 97 V HA 0.957 5.077 4.120 -0.000 0.000 0.310 97 V C -1.457 174.906 176.094 0.448 0.000 1.090 97 V CA -0.474 62.002 62.300 0.293 0.000 0.930 97 V CB 1.474 33.394 31.823 0.161 0.000 1.014 97 V HN 0.962 nan 8.190 nan 0.000 0.425 98 A N 6.103 129.148 122.820 0.374 0.000 2.606 98 A HA 0.893 5.213 4.320 -0.000 0.000 0.293 98 A C -1.080 176.622 177.584 0.197 0.000 1.082 98 A CA -0.887 51.342 52.037 0.321 0.000 0.685 98 A CB 1.926 21.035 19.000 0.181 0.000 1.284 98 A HN 0.802 nan 8.150 nan 0.000 0.408 99 R N 0.243 120.764 120.500 0.035 0.000 2.387 99 R HA 0.611 4.951 4.340 -0.000 0.000 0.314 99 R C -0.493 175.812 176.300 0.008 0.000 0.958 99 R CA -0.527 55.581 56.100 0.014 0.000 0.846 99 R CB 1.870 32.148 30.300 -0.038 0.000 1.147 99 R HN 0.833 nan 8.270 nan 0.000 0.447 100 V N -0.666 119.276 119.914 0.048 0.000 3.113 100 V HA 0.581 4.701 4.120 -0.000 0.000 0.316 100 V C -0.509 175.685 176.094 0.167 0.000 1.125 100 V CA -1.189 61.176 62.300 0.108 0.000 1.026 100 V CB 2.212 34.095 31.823 0.101 0.000 1.080 100 V HN 0.824 nan 8.190 nan 0.000 0.444 101 W N 2.220 123.571 121.300 0.083 0.000 2.287 101 W HA 0.556 5.216 4.660 -0.000 0.000 0.313 101 W C 0.479 177.130 176.519 0.219 0.000 1.267 101 W CA 1.191 58.594 57.345 0.098 0.000 1.201 101 W CB 0.573 30.067 29.460 0.057 0.000 1.196 101 W HN 1.505 nan 8.180 nan 0.000 0.536 102 G N 4.086 112.402 108.800 -0.806 0.000 2.741 102 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.222 102 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.222 102 G C -1.412 173.435 174.900 -0.088 0.000 1.364 102 G CA -0.602 44.207 45.100 -0.485 0.000 0.866 102 G HN 0.881 nan 8.290 nan 0.000 0.555 103 H N 0.807 119.833 119.070 -0.073 0.000 2.792 103 H HA 0.436 4.992 4.556 -0.000 0.000 0.298 103 H C -2.301 172.904 175.328 -0.206 0.000 1.042 103 H CA -1.699 54.339 56.048 -0.017 0.000 1.300 103 H CB 1.457 31.288 29.762 0.115 0.000 1.431 103 H HN 0.302 nan 8.280 nan 0.000 0.496 104 P HA -0.044 nan 4.420 nan 0.000 0.265 104 P C -0.560 176.813 177.300 0.121 0.000 1.193 104 P CA 0.188 63.051 63.100 -0.394 0.000 0.765 104 P CB 0.863 32.322 31.700 -0.401 0.000 0.823 105 S N 2.655 118.451 115.700 0.161 0.000 2.677 105 S HA 0.537 5.007 4.470 -0.000 0.000 0.283 105 S C -2.550 172.167 174.600 0.196 0.000 1.159 105 S CA -1.291 57.020 58.200 0.185 0.000 1.001 105 S CB 0.373 63.648 63.200 0.125 0.000 1.032 105 S HN 0.258 nan 8.310 nan 0.000 0.487 106 P HA 0.298 nan 4.420 nan 0.000 0.272 106 P C 0.717 178.181 177.300 0.274 0.000 1.230 106 P CA -0.441 62.769 63.100 0.182 0.000 0.788 106 P CB 0.618 32.383 31.700 0.107 0.000 0.949 107 A N 0.464 123.421 122.820 0.227 0.000 2.172 107 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 107 A C 0.965 178.619 177.584 0.116 0.000 1.154 107 A CA 1.080 53.265 52.037 0.246 0.000 0.701 107 A CB -0.500 18.641 19.000 0.234 0.000 0.789 107 A HN 0.770 nan 8.150 nan 0.000 0.465 108 E N -2.524 117.643 120.200 -0.054 0.000 2.356 108 E HA 0.534 4.884 4.350 -0.000 0.000 0.275 108 E C -0.345 175.876 176.600 -0.632 0.000 0.904 108 E CA -0.113 56.057 56.400 -0.384 0.000 0.757 108 E CB 1.763 31.349 29.700 -0.190 0.000 1.232 108 E HN 0.378 nan 8.360 nan 0.000 0.442 109 G N 1.289 109.470 108.800 -1.032 0.000 2.325 109 G HA2 0.392 4.352 3.960 -0.000 0.000 0.295 109 G HA3 0.392 4.352 3.960 -0.000 0.000 0.295 109 G C -2.258 172.364 174.900 -0.463 0.000 1.274 109 G CA -0.653 44.060 45.100 -0.646 0.000 0.857 109 G HN 0.481 nan 8.290 nan 0.000 0.499 110 L N 0.036 121.195 121.223 -0.107 0.000 2.408 110 L HA 0.816 5.156 4.340 -0.000 0.000 0.268 110 L C -0.857 176.065 176.870 0.087 0.000 0.986 110 L CA -0.798 54.051 54.840 0.015 0.000 0.820 110 L CB 2.259 44.313 42.059 -0.008 0.000 1.303 110 L HN 0.521 nan 8.230 nan 0.000 0.411 111 V N 3.832 123.780 119.914 0.057 0.000 2.347 111 V HA 0.435 4.555 4.120 -0.000 0.000 0.280 111 V C -0.812 175.124 176.094 -0.264 0.000 1.021 111 V CA -0.461 61.759 62.300 -0.134 0.000 0.847 111 V CB 1.262 32.904 31.823 -0.301 0.000 0.990 111 V HN 0.708 nan 8.190 nan 0.000 0.444 112 D N 5.813 126.118 120.400 -0.158 0.000 2.432 112 D HA 0.496 5.136 4.640 -0.000 0.000 0.265 112 D C -0.963 175.312 176.300 -0.041 0.000 1.160 112 D CA -0.073 53.886 54.000 -0.067 0.000 0.911 112 D CB 0.786 41.592 40.800 0.011 0.000 1.052 112 D HN 0.415 nan 8.370 nan 0.000 0.508 113 L N 4.350 125.536 121.223 -0.063 0.000 2.438 113 L HA 0.466 4.806 4.340 -0.000 0.000 0.270 113 L C -2.336 174.578 176.870 0.074 0.000 0.972 113 L CA -1.911 52.924 54.840 -0.008 0.000 0.831 113 L CB 2.851 44.872 42.059 -0.063 0.000 1.273 113 L HN 0.093 nan 8.230 nan 0.000 0.405 114 P HA 0.251 nan 4.420 nan 0.000 0.276 114 P C -1.197 176.055 177.300 -0.080 0.000 1.230 114 P CA -0.050 63.025 63.100 -0.041 0.000 0.776 114 P CB 1.183 32.851 31.700 -0.052 0.000 0.888 115 L N 4.010 125.206 121.223 -0.045 0.000 2.341 115 L HA 0.701 5.041 4.340 -0.000 0.000 0.267 115 L C 0.326 177.165 176.870 -0.052 0.000 1.009 115 L CA -1.013 53.789 54.840 -0.065 0.000 0.819 115 L CB 2.272 44.277 42.059 -0.090 0.000 1.323 115 L HN 0.368 nan 8.230 nan 0.000 0.425 116 I N -0.020 120.523 120.570 -0.045 0.000 3.004 116 I HA 0.316 4.485 4.170 -0.000 0.000 0.305 116 I C -0.972 175.138 176.117 -0.011 0.000 1.312 116 I CA -0.564 60.719 61.300 -0.027 0.000 0.992 116 I CB 2.294 40.283 38.000 -0.019 0.000 1.282 116 I HN 0.774 nan 8.210 nan 0.000 0.449 117 C N 3.603 122.910 119.300 0.013 0.000 2.644 117 C HA 0.253 4.713 4.460 -0.000 0.000 0.417 117 C C 0.219 175.261 174.990 0.088 0.000 1.304 117 C CA -0.039 59.008 59.018 0.048 0.000 2.035 117 C CB -0.160 27.657 27.740 0.129 0.000 2.673 117 C HN 0.735 nan 8.230 nan 0.000 0.602 118 D N 4.955 125.391 120.400 0.059 0.000 2.524 118 D HA 0.086 4.725 4.640 -0.000 0.000 0.222 118 D C 1.030 177.375 176.300 0.075 0.000 1.142 118 D CA -0.408 53.628 54.000 0.061 0.000 0.973 118 D CB -0.263 40.548 40.800 0.018 0.000 1.025 118 D HN 0.834 nan 8.370 nan 0.000 0.519 119 W N 3.205 124.470 121.300 -0.059 0.000 2.280 119 W HA -0.250 4.410 4.660 -0.000 0.000 0.332 119 W C -1.102 175.382 176.519 -0.059 0.000 1.300 119 W CA 1.314 58.623 57.345 -0.060 0.000 1.274 119 W CB -1.122 28.311 29.460 -0.046 0.000 1.141 119 W HN 0.417 nan 8.180 nan 0.000 0.474 120 P HA -0.134 nan 4.420 nan 0.000 0.219 120 P C 0.563 177.732 177.300 -0.217 0.000 1.146 120 P CA 1.739 64.751 63.100 -0.146 0.000 0.808 120 P CB -0.232 31.453 31.700 -0.025 0.000 0.779 121 N N -0.722 117.862 118.700 -0.193 0.000 2.273 121 N HA 0.063 4.803 4.740 -0.000 0.000 0.231 121 N C 0.098 175.432 175.510 -0.294 0.000 1.134 121 N CA -0.129 52.793 53.050 -0.213 0.000 0.856 121 N CB -0.004 38.393 38.487 -0.150 0.000 1.068 121 N HN 0.317 nan 8.380 nan 0.000 0.510 122 R N 1.312 121.581 120.500 -0.384 0.000 2.678 122 R HA 0.060 4.400 4.340 -0.000 0.000 0.264 122 R C -1.622 174.444 176.300 -0.390 0.000 0.995 122 R CA -0.414 55.436 56.100 -0.417 0.000 1.098 122 R CB -0.293 29.598 30.300 -0.681 0.000 0.949 122 R HN -0.061 nan 8.270 nan 0.000 0.422 123 P HA 0.030 nan 4.420 nan 0.000 0.255 123 P C -0.680 176.411 177.300 -0.348 0.000 1.301 123 P CA 0.164 63.072 63.100 -0.320 0.000 0.817 123 P CB 0.347 31.922 31.700 -0.209 0.000 1.259 124 K N 0.811 120.974 120.400 -0.395 0.000 2.380 124 K HA 0.123 4.443 4.320 -0.000 0.000 0.267 124 K C 0.752 177.336 176.600 -0.025 0.000 0.990 124 K CA 0.198 56.350 56.287 -0.225 0.000 0.946 124 K CB 0.486 32.797 32.500 -0.315 0.000 0.937 124 K HN 0.201 nan 8.250 nan 0.000 0.491 125 Q N 1.474 121.398 119.800 0.207 0.000 2.418 125 Q HA 0.456 4.796 4.340 -0.000 0.000 0.276 125 Q C -0.510 175.558 176.000 0.113 0.000 1.081 125 Q CA -0.746 55.109 55.803 0.087 0.000 0.864 125 Q CB 2.371 31.114 28.738 0.007 0.000 1.384 125 Q HN 0.655 nan 8.270 nan 0.000 0.467 126 K N -2.309 118.106 120.400 0.025 0.000 2.579 126 K HA 0.561 4.881 4.320 -0.000 0.000 0.284 126 K C -1.110 175.463 176.600 -0.045 0.000 0.990 126 K CA -0.842 55.449 56.287 0.007 0.000 0.880 126 K CB 0.885 33.401 32.500 0.027 0.000 1.488 126 K HN 0.205 nan 8.250 nan 0.000 0.425 127 V N 0.864 120.738 119.914 -0.065 0.000 2.614 127 V HA 0.267 4.387 4.120 -0.000 0.000 0.291 127 V C -0.530 175.460 176.094 -0.173 0.000 1.049 127 V CA -0.271 61.942 62.300 -0.144 0.000 1.038 127 V CB 0.847 32.569 31.823 -0.168 0.000 0.980 127 V HN 0.815 nan 8.190 nan 0.000 0.481 128 C N 5.407 124.562 119.300 -0.242 0.000 2.789 128 C HA 0.451 4.911 4.460 -0.000 0.000 0.367 128 C C 0.685 175.568 174.990 -0.178 0.000 1.062 128 C CA -0.762 58.159 59.018 -0.162 0.000 1.297 128 C CB 0.023 27.730 27.740 -0.055 0.000 1.794 128 C HN 0.927 nan 8.230 nan 0.000 0.474 129 Y N 2.161 122.474 120.300 0.021 0.000 2.439 129 Y HA 0.027 4.577 4.550 -0.000 0.000 0.292 129 Y C 2.293 178.202 175.900 0.014 0.000 1.130 129 Y CA 1.859 59.970 58.100 0.018 0.000 1.254 129 Y CB 0.077 38.546 38.460 0.016 0.000 1.000 129 Y HN 0.833 nan 8.280 nan 0.000 0.554 130 E N 0.148 120.433 120.200 0.141 0.000 2.076 130 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 130 E C 1.881 178.509 176.600 0.048 0.000 0.979 130 E CA 1.805 58.256 56.400 0.085 0.000 0.807 130 E CB -0.936 28.802 29.700 0.065 0.000 0.761 130 E HN 0.457 nan 8.360 nan 0.000 0.454 131 T N -3.936 110.634 114.554 0.026 0.000 3.058 131 T HA 0.427 4.777 4.350 -0.000 0.000 0.278 131 T C 1.243 175.940 174.700 -0.005 0.000 0.974 131 T CA 0.524 62.628 62.100 0.008 0.000 0.893 131 T CB 0.449 69.316 68.868 -0.002 0.000 1.138 131 T HN 0.529 nan 8.240 nan 0.000 0.529 132 G N 1.624 110.415 108.800 -0.015 0.000 2.491 132 G HA2 0.419 4.379 3.960 -0.000 0.000 0.242 132 G HA3 0.419 4.379 3.960 -0.000 0.000 0.242 132 G C -0.575 174.318 174.900 -0.011 0.000 1.266 132 G CA -0.680 44.402 45.100 -0.030 0.000 0.844 132 G HN 0.458 nan 8.290 nan 0.000 0.571 133 K N 2.847 123.240 120.400 -0.012 0.000 2.249 133 K HA 0.234 4.554 4.320 -0.000 0.000 0.280 133 K C -2.113 174.496 176.600 0.014 0.000 1.033 133 K CA -1.394 54.894 56.287 0.001 0.000 0.946 133 K CB 1.312 33.810 32.500 -0.004 0.000 1.005 133 K HN 0.336 nan 8.250 nan 0.000 0.469 134 P HA -0.027 nan 4.420 nan 0.000 0.265 134 P C -1.237 176.098 177.300 0.060 0.000 1.193 134 P CA 0.014 63.143 63.100 0.048 0.000 0.765 134 P CB 0.910 32.639 31.700 0.048 0.000 0.823 135 A N 3.170 126.049 122.820 0.099 0.000 2.520 135 A HA 0.594 4.914 4.320 -0.000 0.000 0.298 135 A C -1.200 176.525 177.584 0.235 0.000 1.051 135 A CA -0.522 51.601 52.037 0.144 0.000 0.690 135 A CB 1.625 20.689 19.000 0.107 0.000 1.281 135 A HN 0.443 nan 8.150 nan 0.000 0.402 136 Q N 0.305 120.230 119.800 0.208 0.000 2.347 136 Q HA 0.733 5.073 4.340 -0.000 0.000 0.271 136 Q C -0.982 175.138 176.000 0.200 0.000 1.064 136 Q CA -0.237 55.670 55.803 0.174 0.000 0.800 136 Q CB 2.441 31.235 28.738 0.093 0.000 1.304 136 Q HN 0.609 nan 8.270 nan 0.000 0.438 137 T N 1.494 116.169 114.554 0.201 0.000 2.881 137 T HA 0.433 4.783 4.350 -0.000 0.000 0.290 137 T C -0.902 173.896 174.700 0.163 0.000 1.000 137 T CA -0.789 61.439 62.100 0.214 0.000 0.978 137 T CB 1.145 70.226 68.868 0.355 0.000 0.997 137 T HN 0.410 nan 8.240 nan 0.000 0.443 138 E N 2.050 122.328 120.200 0.130 0.000 2.197 138 E HA 0.502 4.852 4.350 -0.000 0.000 0.281 138 E C -1.121 175.565 176.600 0.142 0.000 0.995 138 E CA -0.805 55.641 56.400 0.077 0.000 0.808 138 E CB 1.206 30.924 29.700 0.030 0.000 1.093 138 E HN 0.678 nan 8.360 nan 0.000 0.394 139 Y N -0.134 120.186 120.300 0.033 0.000 2.536 139 Y HA 0.634 5.184 4.550 -0.000 0.000 0.347 139 Y C -0.896 175.011 175.900 0.011 0.000 1.000 139 Y CA -1.213 56.904 58.100 0.028 0.000 1.051 139 Y CB 1.606 40.083 38.460 0.028 0.000 1.259 139 Y HN 0.397 nan 8.280 nan 0.000 0.468 140 E N 2.782 123.074 120.200 0.153 0.000 2.294 140 E HA 0.448 4.798 4.350 -0.000 0.000 0.272 140 E C -1.958 174.682 176.600 0.067 0.000 0.896 140 E CA -0.774 55.651 56.400 0.043 0.000 0.802 140 E CB 2.203 31.898 29.700 -0.008 0.000 1.267 140 E HN 0.739 nan 8.360 nan 0.000 0.406 141 V N 5.022 124.950 119.914 0.023 0.000 2.470 141 V HA 0.042 4.162 4.120 -0.000 0.000 0.276 141 V C 1.156 177.135 176.094 -0.192 0.000 1.040 141 V CA 0.142 62.338 62.300 -0.173 0.000 1.008 141 V CB 1.084 32.626 31.823 -0.469 0.000 0.990 141 V HN 0.659 nan 8.190 nan 0.000 0.477 142 V N 1.416 121.232 119.914 -0.164 0.000 3.578 142 V HA 0.488 4.608 4.120 -0.000 0.000 0.290 142 V C 0.359 176.376 176.094 -0.129 0.000 1.376 142 V CA 0.275 62.511 62.300 -0.107 0.000 1.083 142 V CB -0.100 31.696 31.823 -0.045 0.000 0.911 142 V HN 0.901 nan 8.190 nan 0.000 0.433 143 E N 0.012 120.068 120.200 -0.240 0.000 2.506 143 E HA 0.328 4.678 4.350 -0.000 0.000 0.308 143 E C -2.142 174.274 176.600 -0.306 0.000 0.931 143 E CA -0.565 55.723 56.400 -0.186 0.000 0.800 143 E CB 1.510 31.163 29.700 -0.078 0.000 1.292 143 E HN 0.412 nan 8.360 nan 0.000 0.401 144 Y N 1.903 122.084 120.300 -0.198 0.000 2.434 144 Y HA 0.526 5.076 4.550 -0.000 0.000 0.341 144 Y C 0.592 176.341 175.900 -0.253 0.000 0.965 144 Y CA -0.433 57.402 58.100 -0.441 0.000 1.205 144 Y CB 1.588 39.659 38.460 -0.649 0.000 1.121 144 Y HN 0.537 nan 8.280 nan 0.000 0.507 145 A N 1.978 124.828 122.820 0.050 0.000 2.302 145 A HA 0.614 4.934 4.320 -0.000 0.000 0.285 145 A C 1.232 178.935 177.584 0.198 0.000 1.105 145 A CA 0.042 52.146 52.037 0.112 0.000 0.816 145 A CB 0.571 19.623 19.000 0.086 0.000 1.067 145 A HN 0.925 nan 8.150 nan 0.000 0.489 146 A N 0.951 123.837 122.820 0.111 0.000 2.070 146 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 146 A C 1.216 178.827 177.584 0.044 0.000 1.159 146 A CA 1.696 53.786 52.037 0.088 0.000 0.656 146 A CB -0.464 18.566 19.000 0.050 0.000 0.800 146 A HN 0.859 nan 8.150 nan 0.000 0.453 147 D N -1.408 119.010 120.400 0.031 0.000 2.352 147 D HA -0.017 4.623 4.640 -0.000 0.000 0.236 147 D C 0.316 176.541 176.300 -0.126 0.000 1.148 147 D CA 0.161 54.151 54.000 -0.018 0.000 0.844 147 D CB -1.056 39.751 40.800 0.012 0.000 0.933 147 D HN 0.281 nan 8.370 nan 0.000 0.507 148 N N -0.324 118.260 118.700 -0.193 0.000 2.783 148 N HA -0.184 4.556 4.740 -0.000 0.000 0.247 148 N C -1.015 174.155 175.510 -0.566 0.000 1.089 148 N CA 1.317 54.032 53.050 -0.558 0.000 0.690 148 N CB -1.544 36.546 38.487 -0.662 0.000 0.991 148 N HN 0.605 nan 8.380 nan 0.000 0.552 149 T N -3.383 111.101 114.554 -0.116 0.000 2.864 149 T HA 0.932 5.282 4.350 -0.000 0.000 0.289 149 T C -0.553 174.249 174.700 0.170 0.000 1.082 149 T CA -0.251 61.834 62.100 -0.025 0.000 1.009 149 T CB 2.135 71.005 68.868 0.004 0.000 1.234 149 T HN 0.754 nan 8.240 nan 0.000 0.526 150 A N 0.652 123.512 122.820 0.066 0.000 2.572 150 A HA 0.807 5.127 4.320 -0.000 0.000 0.295 150 A C -0.801 176.751 177.584 -0.053 0.000 1.072 150 A CA -1.008 51.000 52.037 -0.049 0.000 0.691 150 A CB 1.677 20.578 19.000 -0.166 0.000 1.291 150 A HN 0.969 nan 8.150 nan 0.000 0.404 151 R N 1.269 121.718 120.500 -0.085 0.000 2.294 151 R HA 0.636 4.976 4.340 -0.000 0.000 0.319 151 R C -1.474 174.802 176.300 -0.039 0.000 0.984 151 R CA -0.195 55.900 56.100 -0.008 0.000 0.861 151 R CB 1.015 31.325 30.300 0.016 0.000 1.104 151 R HN 0.538 nan 8.270 nan 0.000 0.451 152 V N 4.537 124.469 119.914 0.030 0.000 2.680 152 V HA 0.392 4.512 4.120 -0.000 0.000 0.309 152 V C -0.357 175.800 176.094 0.105 0.000 1.052 152 V CA -0.947 61.379 62.300 0.044 0.000 0.908 152 V CB 2.047 33.895 31.823 0.042 0.000 1.001 152 V HN 0.461 nan 8.190 nan 0.000 0.431 153 V N 5.410 125.386 119.914 0.104 0.000 2.394 153 V HA 0.512 4.632 4.120 -0.000 0.000 0.282 153 V C -0.323 175.864 176.094 0.155 0.000 1.031 153 V CA -0.311 62.063 62.300 0.123 0.000 0.881 153 V CB 1.423 33.295 31.823 0.081 0.000 0.982 153 V HN 0.629 nan 8.190 nan 0.000 0.451 154 L N 5.569 126.906 121.223 0.190 0.000 2.362 154 L HA 0.611 4.951 4.340 -0.000 0.000 0.275 154 L C -0.208 176.782 176.870 0.200 0.000 0.998 154 L CA -0.621 54.332 54.840 0.189 0.000 0.820 154 L CB 1.990 44.145 42.059 0.161 0.000 1.270 154 L HN 0.487 nan 8.230 nan 0.000 0.415 155 K N 4.202 124.697 120.400 0.158 0.000 2.530 155 K HA 0.331 4.651 4.320 -0.000 0.000 0.230 155 K C -2.574 174.104 176.600 0.130 0.000 1.002 155 K CA -1.593 54.784 56.287 0.149 0.000 1.014 155 K CB 1.427 33.989 32.500 0.104 0.000 1.286 155 K HN 0.235 nan 8.250 nan 0.000 0.480 156 P HA 0.063 nan 4.420 nan 0.000 0.276 156 P C 0.417 177.782 177.300 0.108 0.000 1.253 156 P CA -0.326 62.832 63.100 0.096 0.000 0.766 156 P CB 0.800 32.519 31.700 0.031 0.000 0.845 157 I N 2.133 122.760 120.570 0.096 0.000 2.235 157 I HA -0.043 4.127 4.170 -0.000 0.000 0.241 157 I C 1.722 177.889 176.117 0.083 0.000 1.085 157 I CA 1.395 62.743 61.300 0.079 0.000 1.378 157 I CB -1.771 36.270 38.000 0.067 0.000 1.076 157 I HN 0.321 nan 8.210 nan 0.000 0.415 158 T N -0.731 113.872 114.554 0.083 0.000 2.814 158 T HA 0.554 4.904 4.350 -0.000 0.000 0.284 158 T C 0.694 175.444 174.700 0.084 0.000 0.998 158 T CA -0.231 61.916 62.100 0.078 0.000 0.935 158 T CB 1.429 70.335 68.868 0.064 0.000 1.167 158 T HN 0.328 nan 8.240 nan 0.000 0.545 159 G N 0.244 109.091 108.800 0.079 0.000 4.885 159 G HA2 0.422 4.382 3.960 -0.000 0.000 0.263 159 G HA3 0.422 4.382 3.960 -0.000 0.000 0.263 159 G C -0.161 174.755 174.900 0.026 0.000 1.168 159 G CA -0.716 44.431 45.100 0.078 0.000 0.906 159 G HN 0.434 nan 8.290 nan 0.000 0.575 160 R N 0.510 121.001 120.500 -0.015 0.000 2.641 160 R HA 0.420 4.760 4.340 -0.000 0.000 0.269 160 R C 0.939 177.208 176.300 -0.053 0.000 1.074 160 R CA -0.263 55.812 56.100 -0.042 0.000 1.133 160 R CB 0.726 30.985 30.300 -0.068 0.000 1.029 160 R HN 0.217 nan 8.270 nan 0.000 0.488 161 S N 1.840 117.505 115.700 -0.058 0.000 2.544 161 S HA -0.060 4.410 4.470 -0.000 0.000 0.290 161 S C -0.057 174.536 174.600 -0.011 0.000 1.276 161 S CA 0.492 58.652 58.200 -0.066 0.000 1.075 161 S CB -0.334 62.763 63.200 -0.171 0.000 0.849 161 S HN 0.808 nan 8.310 nan 0.000 0.494 162 H N 1.005 120.053 119.070 -0.037 0.000 2.921 162 H HA -0.224 4.332 4.556 -0.000 0.000 0.281 162 H C 1.380 176.593 175.328 -0.192 0.000 1.165 162 H CA 0.893 56.913 56.048 -0.046 0.000 1.151 162 H CB -1.036 28.757 29.762 0.052 0.000 1.311 162 H HN 0.815 nan 8.280 nan 0.000 0.361 163 Q N 1.175 120.905 119.800 -0.117 0.000 2.077 163 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 163 Q C 2.151 177.931 176.000 -0.367 0.000 0.989 163 Q CA 1.997 57.600 55.803 -0.333 0.000 0.853 163 Q CB 0.012 28.571 28.738 -0.298 0.000 0.907 163 Q HN 0.716 nan 8.270 nan 0.000 0.418 164 L N -0.269 120.816 121.223 -0.231 0.000 2.109 164 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 164 L C 2.620 179.419 176.870 -0.119 0.000 1.086 164 L CA 1.061 55.810 54.840 -0.152 0.000 0.760 164 L CB -0.330 41.605 42.059 -0.207 0.000 0.910 164 L HN 0.176 nan 8.230 nan 0.000 0.437 165 R N -0.532 119.875 120.500 -0.155 0.000 2.092 165 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 165 R C 2.183 178.285 176.300 -0.330 0.000 1.119 165 R CA 1.015 57.013 56.100 -0.170 0.000 0.970 165 R CB -0.341 29.890 30.300 -0.116 0.000 0.864 165 R HN 0.173 nan 8.270 nan 0.000 0.440 166 V N 0.050 119.711 119.914 -0.421 0.000 2.535 166 V HA -0.090 4.030 4.120 -0.000 0.000 0.246 166 V C 1.234 177.268 176.094 -0.100 0.000 1.045 166 V CA 0.968 63.019 62.300 -0.415 0.000 1.058 166 V CB -0.500 31.084 31.823 -0.399 0.000 0.689 166 V HN 0.313 nan 8.190 nan 0.000 0.461 170 A N 0.738 123.556 122.820 -0.003 0.000 1.978 170 A HA -0.032 4.288 4.320 -0.000 0.000 0.220 170 A C 1.958 179.543 177.584 0.000 0.000 1.170 170 A CA 2.130 54.169 52.037 0.004 0.000 0.636 170 A CB -0.828 18.181 19.000 0.016 0.000 0.810 170 A HN 0.473 nan 8.150 nan 0.000 0.448 171 L N -1.700 119.523 121.223 0.001 0.000 2.376 171 L HA 0.087 4.427 4.340 -0.000 0.000 0.219 171 L C 1.735 178.574 176.870 -0.052 0.000 1.133 171 L CA 0.706 55.558 54.840 0.021 0.000 0.816 171 L CB -0.275 41.810 42.059 0.043 0.000 0.933 171 L HN 0.628 nan 8.230 nan 0.000 0.449 172 G N -0.670 108.053 108.800 -0.128 0.000 2.144 172 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 172 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 172 G C 0.058 174.652 174.900 -0.509 0.000 0.988 172 G CA -0.493 44.433 45.100 -0.290 0.000 0.659 172 G HN 0.472 nan 8.290 nan 0.000 0.522 173 H N 0.677 119.801 119.070 0.090 0.000 2.380 173 H HA 0.268 4.824 4.556 -0.000 0.000 0.231 173 H C -2.526 172.868 175.328 0.109 0.000 1.415 173 H CA -1.016 55.110 56.048 0.131 0.000 1.433 173 H CB 1.530 31.320 29.762 0.046 0.000 1.544 173 H HN 0.331 nan 8.280 nan 0.000 0.503 174 P HA 0.071 nan 4.420 nan 0.000 0.269 174 P C 0.657 178.047 177.300 0.149 0.000 1.215 174 P CA -0.174 63.005 63.100 0.133 0.000 0.780 174 P CB 1.622 33.378 31.700 0.094 0.000 0.898 175 I N 1.940 122.565 120.570 0.092 0.000 2.588 175 I HA 0.035 4.205 4.170 -0.000 0.000 0.283 175 I C 1.140 177.283 176.117 0.043 0.000 1.119 175 I CA -0.434 60.900 61.300 0.058 0.000 1.419 175 I CB -0.021 37.992 38.000 0.021 0.000 1.394 175 I HN 0.163 nan 8.210 nan 0.000 0.562 176 L N 5.894 127.133 121.223 0.027 0.000 2.490 176 L HA 0.100 4.440 4.340 -0.000 0.000 0.274 176 L C 1.393 178.231 176.870 -0.054 0.000 1.201 176 L CA 0.514 55.362 54.840 0.014 0.000 0.869 176 L CB -0.016 42.045 42.059 0.004 0.000 1.123 176 L HN 1.037 nan 8.230 nan 0.000 0.484 177 G N 1.487 110.259 108.800 -0.046 0.000 2.184 177 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 177 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 177 G C 0.228 175.072 174.900 -0.092 0.000 0.975 177 G CA 0.129 45.184 45.100 -0.075 0.000 0.642 177 G HN 0.737 nan 8.290 nan 0.000 0.536 178 D N 0.417 120.779 120.400 -0.064 0.000 2.348 178 D HA 0.224 4.864 4.640 -0.000 0.000 0.259 178 D C 1.607 177.842 176.300 -0.109 0.000 1.296 178 D CA -0.294 53.665 54.000 -0.068 0.000 0.931 178 D CB 0.327 41.154 40.800 0.045 0.000 1.067 178 D HN 0.467 nan 8.370 nan 0.000 0.503 179 R N 3.141 123.501 120.500 -0.232 0.000 2.120 179 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 179 R C 1.145 177.350 176.300 -0.158 0.000 1.123 179 R CA 1.285 57.240 56.100 -0.242 0.000 0.975 179 R CB -0.040 30.041 30.300 -0.365 0.000 0.866 179 R HN 0.315 nan 8.270 nan 0.000 0.446 180 F N -1.077 118.704 119.950 -0.283 0.000 2.270 180 F HA 0.028 4.555 4.527 -0.000 0.000 0.295 180 F C 1.100 176.479 175.800 -0.702 0.000 1.087 180 F CA 0.733 58.386 58.000 -0.579 0.000 1.365 180 F CB -0.312 38.136 39.000 -0.920 0.000 1.056 180 F HN 0.021 nan 8.300 nan 0.000 0.506 181 Y N -1.490 118.884 120.300 0.123 0.000 2.432 181 Y HA 0.582 5.132 4.550 -0.000 0.000 0.252 181 Y C 1.013 176.911 175.900 -0.003 0.000 1.097 181 Y CA -0.347 57.784 58.100 0.051 0.000 1.250 181 Y CB -0.356 38.132 38.460 0.048 0.000 1.245 181 Y HN -0.154 nan 8.280 nan 0.000 0.522 182 A N 1.113 123.986 122.820 0.089 0.000 2.302 182 A HA 0.516 4.836 4.320 -0.000 0.000 0.285 182 A C 0.628 178.171 177.584 -0.069 0.000 1.105 182 A CA -0.221 51.817 52.037 0.002 0.000 0.816 182 A CB 0.115 19.105 19.000 -0.017 0.000 1.067 182 A HN 0.287 nan 8.150 nan 0.000 0.489 183 S N 1.613 117.223 115.700 -0.150 0.000 2.596 183 S HA 0.262 4.732 4.470 -0.000 0.000 0.260 183 S C -1.964 172.525 174.600 -0.185 0.000 1.336 183 S CA -0.530 57.558 58.200 -0.187 0.000 0.993 183 S CB 0.148 63.168 63.200 -0.301 0.000 0.923 183 S HN 0.429 nan 8.310 nan 0.000 0.567 184 P HA -0.112 nan 4.420 nan 0.000 0.216 184 P C 1.498 178.702 177.300 -0.160 0.000 1.150 184 P CA 1.370 64.391 63.100 -0.131 0.000 0.837 184 P CB 0.034 31.672 31.700 -0.104 0.000 0.786 185 E N -0.392 119.663 120.200 -0.242 0.000 2.038 185 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 185 E C 1.935 178.372 176.600 -0.271 0.000 1.000 185 E CA 1.397 57.628 56.400 -0.282 0.000 0.803 185 E CB -0.552 28.873 29.700 -0.458 0.000 0.750 185 E HN 0.061 nan 8.360 nan 0.000 0.448 186 A N 0.846 123.426 122.820 -0.400 0.000 1.969 186 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 186 A C 2.106 179.659 177.584 -0.052 0.000 1.169 186 A CA 1.218 53.162 52.037 -0.155 0.000 0.635 186 A CB -0.377 18.526 19.000 -0.162 0.000 0.810 186 A HN 0.167 nan 8.150 nan 0.000 0.445 187 R N -0.149 120.295 120.500 -0.095 0.000 2.092 187 R HA 0.072 4.412 4.340 -0.000 0.000 0.231 187 R C 1.434 177.703 176.300 -0.052 0.000 1.119 187 R CA 0.613 56.671 56.100 -0.070 0.000 0.970 187 R CB -0.472 29.778 30.300 -0.083 0.000 0.864 187 R HN 0.525 nan 8.270 nan 0.000 0.440 191 P HA 0.098 nan 4.420 nan 0.000 0.241 191 P C 0.198 177.475 177.300 -0.039 0.000 1.191 191 P CA 0.806 63.889 63.100 -0.028 0.000 0.771 191 P CB 0.042 31.735 31.700 -0.011 0.000 0.929 192 R N -2.156 118.313 120.500 -0.052 0.000 2.734 192 R HA 0.508 4.848 4.340 -0.000 0.000 0.271 192 R C -1.294 174.949 176.300 -0.096 0.000 1.021 192 R CA -1.249 54.814 56.100 -0.060 0.000 0.893 192 R CB 0.153 30.441 30.300 -0.020 0.000 1.244 192 R HN -0.230 nan 8.270 nan 0.000 0.464 193 L N 1.832 122.998 121.223 -0.094 0.000 2.534 193 L HA 0.180 4.520 4.340 -0.000 0.000 0.271 193 L C -0.588 176.189 176.870 -0.155 0.000 1.178 193 L CA 0.312 55.087 54.840 -0.107 0.000 0.907 193 L CB 0.313 42.323 42.059 -0.080 0.000 1.164 193 L HN 0.605 nan 8.230 nan 0.000 0.482 194 L N 7.070 128.113 121.223 -0.301 0.000 2.480 194 L HA 0.247 4.587 4.340 -0.000 0.000 0.243 194 L C -0.599 176.000 176.870 -0.451 0.000 1.315 194 L CA -0.147 54.224 54.840 -0.782 0.000 1.231 194 L CB -0.279 41.197 42.059 -0.972 0.000 1.444 194 L HN 0.528 nan 8.230 nan 0.000 0.409 195 L N 1.070 122.320 121.223 0.045 0.000 2.410 195 L HA 0.532 4.872 4.340 -0.000 0.000 0.270 195 L C -1.109 176.109 176.870 0.580 0.000 0.983 195 L CA -0.405 54.642 54.840 0.345 0.000 0.822 195 L CB 1.854 44.029 42.059 0.193 0.000 1.285 195 L HN 0.216 nan 8.230 nan 0.000 0.409 196 H N 3.574 122.953 119.070 0.514 0.000 2.856 196 H HA 0.760 5.316 4.556 -0.000 0.000 0.355 196 H C -1.001 174.348 175.328 0.036 0.000 1.079 196 H CA -0.153 56.053 56.048 0.264 0.000 1.240 196 H CB 1.953 31.752 29.762 0.062 0.000 1.701 196 H HN 0.831 nan 8.280 nan 0.000 0.527 197 A N 4.839 127.240 122.820 -0.699 0.000 2.671 197 A HA 0.209 4.529 4.320 -0.000 0.000 0.306 197 A C 0.564 177.662 177.584 -0.810 0.000 1.473 197 A CA -0.365 50.986 52.037 -1.144 0.000 1.155 197 A CB -0.522 17.951 19.000 -0.878 0.000 1.123 197 A HN 0.843 nan 8.150 nan 0.000 0.545 201 T N 6.090 120.620 114.554 -0.040 0.000 2.841 201 T HA 0.870 5.220 4.350 -0.000 0.000 0.285 201 T C -0.429 174.198 174.700 -0.122 0.000 0.991 201 T CA -0.133 61.899 62.100 -0.113 0.000 0.966 201 T CB 1.101 69.899 68.868 -0.116 0.000 0.962 201 T HN 0.733 nan 8.240 nan 0.000 0.438 202 I N -0.482 120.017 120.570 -0.119 0.000 3.354 202 I HA 0.845 5.015 4.170 -0.000 0.000 0.316 202 I C -0.702 175.360 176.117 -0.092 0.000 1.182 202 I CA -1.309 59.913 61.300 -0.129 0.000 0.942 202 I CB 2.371 40.318 38.000 -0.089 0.000 1.299 202 I HN 0.568 nan 8.210 nan 0.000 0.473 203 T N -1.370 113.139 114.554 -0.074 0.000 2.823 203 T HA 0.342 4.692 4.350 -0.000 0.000 0.279 203 T C -0.213 174.499 174.700 0.020 0.000 0.998 203 T CA -0.456 61.630 62.100 -0.024 0.000 0.994 203 T CB 0.900 69.750 68.868 -0.029 0.000 0.960 203 T HN 0.694 nan 8.240 nan 0.000 0.448 204 H N 3.822 122.883 119.070 -0.014 0.000 3.125 204 H HA 0.056 4.612 4.556 -0.000 0.000 0.310 204 H C -1.781 173.500 175.328 -0.078 0.000 0.980 204 H CA -1.047 54.995 56.048 -0.009 0.000 1.422 204 H CB 1.137 30.926 29.762 0.044 0.000 1.432 204 H HN 0.422 nan 8.280 nan 0.000 0.577 205 P HA -0.106 nan 4.420 nan 0.000 0.218 205 P C 0.674 177.924 177.300 -0.084 0.000 1.148 205 P CA 2.032 65.076 63.100 -0.093 0.000 0.822 205 P CB 0.325 31.945 31.700 -0.134 0.000 0.784 206 A N -2.791 119.955 122.820 -0.123 0.000 2.035 206 A HA 0.099 4.419 4.320 -0.000 0.000 0.208 206 A C 1.528 178.875 177.584 -0.395 0.000 1.206 206 A CA 0.405 52.174 52.037 -0.447 0.000 0.773 206 A CB -0.867 17.446 19.000 -1.144 0.000 0.878 206 A HN 0.164 nan 8.150 nan 0.000 0.469 207 Y N -1.350 118.909 120.300 -0.069 0.000 2.442 207 Y HA 0.349 4.899 4.550 -0.000 0.000 0.250 207 Y C 1.931 177.800 175.900 -0.053 0.000 1.113 207 Y CA 0.178 58.187 58.100 -0.152 0.000 1.273 207 Y CB 0.563 38.812 38.460 -0.351 0.000 1.138 207 Y HN 0.403 nan 8.280 nan 0.000 0.522 208 G N 1.510 110.384 108.800 0.123 0.000 2.189 208 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.267 208 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.267 208 G C -0.118 174.818 174.900 0.060 0.000 0.975 208 G CA 0.354 45.499 45.100 0.075 0.000 0.644 208 G HN 0.475 nan 8.290 nan 0.000 0.537 209 N N 0.472 119.221 118.700 0.082 0.000 2.530 209 N HA 0.472 5.212 4.740 -0.000 0.000 0.277 209 N C 0.378 175.893 175.510 0.008 0.000 1.168 209 N CA 0.397 53.465 53.050 0.030 0.000 0.979 209 N CB 1.506 40.002 38.487 0.016 0.000 1.141 209 N HN 0.210 nan 8.380 nan 0.000 0.459 213 F N 2.144 122.060 119.950 -0.056 0.000 2.508 213 F HA 0.742 5.269 4.527 -0.000 0.000 0.325 213 F C 0.583 176.366 175.800 -0.029 0.000 1.090 213 F CA -0.948 57.030 58.000 -0.037 0.000 0.945 213 F CB 1.869 40.856 39.000 -0.021 0.000 1.156 213 F HN 0.159 nan 8.300 nan 0.000 0.463 214 K N 1.636 122.125 120.400 0.149 0.000 2.443 214 K HA 0.924 5.244 4.320 -0.000 0.000 0.251 214 K C -1.517 175.136 176.600 0.089 0.000 0.972 214 K CA -1.332 55.003 56.287 0.079 0.000 0.833 214 K CB 2.693 35.215 32.500 0.038 0.000 1.317 214 K HN 0.663 nan 8.250 nan 0.000 0.441 215 A N 2.467 125.340 122.820 0.088 0.000 2.466 215 A HA 0.431 4.751 4.320 -0.000 0.000 0.284 215 A C -2.801 174.896 177.584 0.188 0.000 1.049 215 A CA -1.369 50.746 52.037 0.131 0.000 0.760 215 A CB 0.942 20.028 19.000 0.144 0.000 1.274 215 A HN 0.424 nan 8.150 nan 0.000 0.412 216 P HA 0.381 nan 4.420 nan 0.000 0.271 216 P C 0.272 177.365 177.300 -0.345 0.000 1.216 216 P CA 0.242 63.291 63.100 -0.084 0.000 0.776 216 P CB 1.260 32.909 31.700 -0.084 0.000 0.881 217 A N 2.975 125.411 122.820 -0.641 0.000 2.425 217 A HA 0.088 4.408 4.320 -0.000 0.000 0.242 217 A C 0.733 177.881 177.584 -0.727 0.000 1.077 217 A CA 0.004 51.296 52.037 -1.241 0.000 0.781 217 A CB -0.344 17.869 19.000 -1.312 0.000 1.020 217 A HN 0.495 nan 8.150 nan 0.000 0.494 218 D N -0.661 119.374 120.400 -0.610 0.000 2.340 218 D HA 0.233 4.873 4.640 -0.000 0.000 0.220 218 D C 0.098 176.341 176.300 -0.094 0.000 1.039 218 D CA 0.826 54.688 54.000 -0.231 0.000 0.866 218 D CB -0.044 40.717 40.800 -0.066 0.000 0.913 218 D HN 0.509 nan 8.370 nan 0.000 0.523 219 F N 0.000 119.893 119.950 -0.095 0.000 2.286 219 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 219 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 219 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 219 F HN 0.000 nan 8.300 nan 0.000 0.574