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 1ilu_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMS FCTFPGHSAL MKGTLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.020 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 2 E N -0.543 119.640 120.200 -0.028 0.000 2.360 2 E HA 0.141 nan 4.350 nan 0.000 0.269 2 E C 0.564 177.116 176.600 -0.081 0.000 1.022 2 E CA 0.438 56.831 56.400 -0.011 0.000 0.887 2 E CB 0.549 30.239 29.700 -0.015 0.000 0.990 2 E HN 0.217 8.556 8.360 -0.036 0.000 0.426 3 c N 2.809 121.384 118.600 -0.042 0.000 4.301 3 c HA -0.355 nan 4.570 nan 0.000 0.284 3 c C -1.447 172.128 174.090 -0.860 0.000 1.517 3 c CA 0.454 56.623 56.329 -0.267 0.000 1.925 3 c CB -2.467 39.942 42.510 -0.167 0.000 1.531 3 c HN 1.027 9.325 8.230 0.113 0.000 0.756 4 S N -3.103 112.138 115.700 -0.766 0.000 2.533 4 S HA 0.590 nan 4.470 nan 0.000 0.271 4 S C -1.947 172.374 174.600 -0.466 0.000 1.143 4 S CA -0.572 57.166 58.200 -0.770 0.000 0.891 4 S CB 2.896 65.835 63.200 -0.435 0.000 1.105 4 S HN -0.778 7.215 8.310 -0.434 0.057 0.468 5 V N 1.636 121.320 119.914 -0.385 0.000 2.841 5 V HA 0.371 nan 4.120 nan 0.000 0.310 5 V C -2.477 173.503 176.094 -0.190 0.000 1.090 5 V CA -1.613 60.590 62.300 -0.162 0.000 0.930 5 V CB 4.458 36.287 31.823 0.011 0.000 1.014 5 V HN 0.626 8.518 8.190 -0.498 0.000 0.425 6 D N 7.731 128.052 120.400 -0.131 0.000 2.425 6 D HA 0.750 nan 4.640 nan 0.000 0.240 6 D C -1.792 174.453 176.300 -0.091 0.000 1.080 6 D CA -0.409 53.520 54.000 -0.119 0.000 0.836 6 D CB 1.337 42.086 40.800 -0.085 0.000 1.125 6 D HN 0.042 8.356 8.370 -0.094 0.000 0.525 7 I N 3.898 124.401 120.570 -0.111 0.000 2.569 7 I HA 0.411 nan 4.170 nan 0.000 0.296 7 I C -2.382 173.736 176.117 0.002 0.000 1.028 7 I CA -2.316 58.938 61.300 -0.077 0.000 1.082 7 I CB 3.657 41.542 38.000 -0.191 0.000 1.264 7 I HN 0.876 9.005 8.210 -0.135 0.000 0.429 8 Q N 5.850 125.690 119.800 0.067 0.000 2.306 8 Q HA 0.695 nan 4.340 nan 0.000 0.265 8 Q C -1.132 174.971 176.000 0.173 0.000 1.022 8 Q CA -1.689 54.176 55.803 0.103 0.000 0.853 8 Q CB 3.701 32.482 28.738 0.070 0.000 1.327 8 Q HN 0.309 8.942 8.270 0.067 -0.323 0.449 9 G N 0.856 109.707 108.800 0.086 0.000 2.626 9 G HA2 0.522 nan 3.960 nan 0.000 0.304 9 G HA3 0.522 nan 3.960 nan 0.000 0.304 9 G C -1.754 172.993 174.900 -0.255 0.000 1.385 9 G CA -0.656 44.336 45.100 -0.180 0.000 0.957 9 G HN -0.065 8.278 8.290 0.088 0.000 0.504 10 N N 3.055 121.637 118.700 -0.197 0.000 2.813 10 N HA 0.132 nan 4.740 nan 0.000 0.320 10 N C 0.525 176.057 175.510 0.036 0.000 1.315 10 N CA -1.563 51.456 53.050 -0.050 0.000 0.871 10 N CB 2.171 40.654 38.487 -0.008 0.000 1.241 10 N HN 0.154 8.377 8.380 -0.262 0.000 0.602 11 D N -2.886 117.566 120.400 0.086 0.000 2.349 11 D HA 0.034 nan 4.640 nan 0.000 0.224 11 D C 0.201 176.506 176.300 0.008 0.000 1.029 11 D CA 2.304 56.351 54.000 0.079 0.000 0.879 11 D CB -0.980 39.872 40.800 0.088 0.000 0.906 11 D HN 0.302 8.727 8.370 0.091 0.000 0.528 12 Q N -1.161 118.624 119.800 -0.025 0.000 2.204 12 Q HA 0.064 nan 4.340 nan 0.000 0.209 12 Q C -0.600 175.334 176.000 -0.109 0.000 0.861 12 Q CA -1.308 54.464 55.803 -0.051 0.000 0.971 12 Q CB -0.384 28.330 28.738 -0.039 0.000 1.095 12 Q HN -0.639 7.792 8.270 -0.024 -0.175 0.486 13 M N -5.136 114.372 119.600 -0.154 0.000 2.722 13 M HA -0.592 nan 4.480 nan 0.000 0.175 13 M C -1.144 174.959 176.300 -0.327 0.000 1.116 13 M CA 1.288 56.407 55.300 -0.302 0.000 0.661 13 M CB -2.843 29.486 32.600 -0.452 0.000 1.168 13 M HN -0.472 7.652 8.290 -0.092 0.110 0.800 14 Q N -1.537 118.084 119.800 -0.297 0.000 2.365 14 Q HA 0.351 nan 4.340 nan 0.000 0.269 14 Q C -1.618 174.234 176.000 -0.245 0.000 1.061 14 Q CA -1.609 54.064 55.803 -0.217 0.000 0.816 14 Q CB 3.735 32.419 28.738 -0.090 0.000 1.325 14 Q HN -0.284 8.092 8.270 -0.265 -0.265 0.446 15 F N 1.337 121.214 119.950 -0.122 0.000 2.399 15 F HA 0.219 nan 4.527 nan 0.000 0.334 15 F C 0.544 176.321 175.800 -0.038 0.000 1.097 15 F CA -1.758 56.192 58.000 -0.084 0.000 1.076 15 F CB 0.798 39.789 39.000 -0.016 0.000 1.162 15 F HN 0.032 8.327 8.300 -0.008 0.000 0.495 16 N N 1.224 120.036 118.700 0.185 0.000 2.205 16 N HA -0.281 nan 4.740 nan 0.000 0.186 16 N C -0.323 175.239 175.510 0.087 0.000 1.015 16 N CA 1.753 54.861 53.050 0.096 0.000 0.862 16 N CB 0.101 38.624 38.487 0.061 0.000 0.986 16 N HN 0.273 8.778 8.380 0.209 0.000 0.429 17 T N -1.764 112.849 114.554 0.099 0.000 2.901 17 T HA 0.278 nan 4.350 nan 0.000 0.293 17 T C -2.038 172.732 174.700 0.118 0.000 1.084 17 T CA -0.744 61.407 62.100 0.085 0.000 1.008 17 T CB 1.295 70.195 68.868 0.054 0.000 1.170 17 T HN -0.150 8.155 8.240 0.108 0.000 0.509 18 N N 0.312 119.077 118.700 0.108 0.000 2.622 18 N HA 0.061 nan 4.740 nan 0.000 0.304 18 N C -2.388 173.181 175.510 0.099 0.000 1.844 18 N CA -0.273 52.854 53.050 0.129 0.000 0.886 18 N CB 0.301 38.876 38.487 0.147 0.000 1.366 18 N HN 0.249 8.681 8.380 0.087 0.000 0.491 19 A N -0.234 122.638 122.820 0.086 0.000 2.534 19 A HA 0.325 nan 4.320 nan 0.000 0.300 19 A C -1.924 175.705 177.584 0.076 0.000 1.054 19 A CA 0.397 52.480 52.037 0.077 0.000 0.858 19 A CB 2.027 21.063 19.000 0.061 0.000 1.333 19 A HN -0.627 7.573 8.150 0.083 0.000 0.391 20 I N 3.259 123.879 120.570 0.083 0.000 2.509 20 I HA 0.190 nan 4.170 nan 0.000 0.293 20 I C -0.796 175.342 176.117 0.036 0.000 1.020 20 I CA -1.131 60.217 61.300 0.079 0.000 1.088 20 I CB 3.618 41.694 38.000 0.126 0.000 1.267 20 I HN 0.453 8.716 8.210 0.089 0.000 0.430 21 T N 6.618 121.187 114.554 0.024 0.000 2.867 21 T HA 0.531 nan 4.350 nan 0.000 0.282 21 T C -0.799 173.845 174.700 -0.093 0.000 1.000 21 T CA -0.705 61.388 62.100 -0.012 0.000 1.042 21 T CB 0.873 69.753 68.868 0.020 0.000 0.973 21 T HN 0.235 8.507 8.240 0.054 0.000 0.465 22 V N 6.899 126.702 119.914 -0.185 0.000 2.409 22 V HA 0.226 nan 4.120 nan 0.000 0.290 22 V C -1.504 174.511 176.094 -0.132 0.000 1.017 22 V CA -1.270 60.802 62.300 -0.380 0.000 0.841 22 V CB 2.447 33.919 31.823 -0.585 0.000 1.003 22 V HN 1.016 9.038 8.190 -0.118 0.097 0.426 23 D N 5.747 126.136 120.400 -0.018 0.000 2.389 23 D HA 0.042 nan 4.640 nan 0.000 0.247 23 D C 0.895 177.200 176.300 0.008 0.000 1.128 23 D CA -0.214 53.796 54.000 0.018 0.000 0.884 23 D CB 1.102 41.936 40.800 0.057 0.000 1.194 23 D HN 0.390 8.796 8.370 0.061 0.000 0.441 24 K N 5.165 125.567 120.400 0.003 0.000 2.432 24 K HA -0.111 nan 4.320 nan 0.000 0.196 24 K C 1.517 178.124 176.600 0.011 0.000 1.038 24 K CA 2.014 58.303 56.287 0.004 0.000 0.986 24 K CB 0.068 32.572 32.500 0.007 0.000 0.782 24 K HN 0.380 8.633 8.250 0.005 0.000 0.485 25 S N -0.201 115.508 115.700 0.014 0.000 2.423 25 S HA -0.174 nan 4.470 nan 0.000 0.231 25 S C 0.317 174.924 174.600 0.011 0.000 1.014 25 S CA 1.196 59.403 58.200 0.011 0.000 0.965 25 S CB 0.294 63.501 63.200 0.011 0.000 0.785 25 S HN -0.689 7.855 8.310 0.016 -0.224 0.495 26 c N 2.306 120.920 118.600 0.023 0.000 2.648 26 c HA -0.023 nan 4.570 nan 0.000 0.419 26 c C 0.991 175.084 174.090 0.005 0.000 1.352 26 c CA 1.267 57.610 56.329 0.023 0.000 1.816 26 c CB 0.472 43.035 42.510 0.089 0.000 2.598 26 c HN -0.459 7.761 8.230 0.034 0.030 0.598 27 K N 2.577 122.969 120.400 -0.014 0.000 2.098 27 K HA -0.072 nan 4.320 nan 0.000 0.203 27 K C 0.042 176.621 176.600 -0.034 0.000 1.051 27 K CA 2.036 58.313 56.287 -0.017 0.000 0.957 27 K CB 0.294 32.783 32.500 -0.019 0.000 0.738 27 K HN 0.353 8.589 8.250 -0.022 0.000 0.447 28 Q N -3.770 115.989 119.800 -0.068 0.000 2.496 28 Q HA 0.467 nan 4.340 nan 0.000 0.286 28 Q C -1.578 174.313 176.000 -0.181 0.000 1.103 28 Q CA -1.511 54.211 55.803 -0.136 0.000 0.813 28 Q CB 3.885 32.544 28.738 -0.132 0.000 1.444 28 Q HN -0.682 7.548 8.270 -0.067 0.000 0.443 29 F N 0.661 120.242 119.950 -0.615 0.000 2.556 29 F HA 0.500 nan 4.527 nan 0.000 0.314 29 F C -2.183 173.224 175.800 -0.655 0.000 1.106 29 F CA -0.719 56.879 58.000 -0.670 0.000 0.911 29 F CB 4.581 43.037 39.000 -0.907 0.000 1.190 29 F HN 0.262 8.222 8.300 -0.566 0.000 0.448 30 T N 7.744 121.777 114.554 -0.868 0.000 2.824 30 T HA 0.547 nan 4.350 nan 0.000 0.282 30 T C -2.041 172.332 174.700 -0.544 0.000 0.993 30 T CA -0.541 61.241 62.100 -0.529 0.000 0.967 30 T CB 1.806 70.428 68.868 -0.409 0.000 0.960 30 T HN 0.180 7.608 8.240 -1.352 0.000 0.441 31 V N 5.936 125.628 119.914 -0.369 0.000 2.435 31 V HA 0.536 nan 4.120 nan 0.000 0.290 31 V C -1.496 174.394 176.094 -0.340 0.000 1.030 31 V CA -1.379 60.642 62.300 -0.464 0.000 0.881 31 V CB 1.654 32.930 31.823 -0.912 0.000 0.983 31 V HN 0.621 8.651 8.190 -0.267 0.000 0.445 32 N N 6.214 124.747 118.700 -0.279 0.000 2.407 32 N HA 0.770 nan 4.740 nan 0.000 0.277 32 N C -2.603 172.822 175.510 -0.141 0.000 0.995 32 N CA -0.720 52.226 53.050 -0.173 0.000 0.903 32 N CB 3.067 41.469 38.487 -0.141 0.000 1.218 32 N HN 0.248 8.452 8.380 -0.293 0.000 0.487 33 L N 4.836 126.015 121.223 -0.075 0.000 2.346 33 L HA 0.880 nan 4.340 nan 0.000 0.276 33 L C -2.603 174.301 176.870 0.057 0.000 1.006 33 L CA -1.753 53.087 54.840 -0.001 0.000 0.817 33 L CB 3.364 45.465 42.059 0.069 0.000 1.272 33 L HN 0.833 9.030 8.230 -0.055 0.000 0.421 34 S N 4.880 120.634 115.700 0.089 0.000 2.661 34 S HA 0.725 nan 4.470 nan 0.000 0.285 34 S C -2.014 172.706 174.600 0.200 0.000 1.138 34 S CA -1.423 56.848 58.200 0.118 0.000 0.855 34 S CB 3.089 66.331 63.200 0.071 0.000 1.136 34 S HN 0.465 8.826 8.310 0.085 0.000 0.484 35 H N 0.926 120.054 119.070 0.098 0.000 2.953 35 H HA 0.538 nan 4.556 nan 0.000 0.290 35 H C -2.548 172.827 175.328 0.077 0.000 1.113 35 H CA -2.834 53.287 56.048 0.122 0.000 1.454 35 H CB 2.019 31.852 29.762 0.120 0.000 1.525 35 H HN -0.102 8.315 8.280 0.229 0.000 0.505 36 P HA 0.022 nan 4.420 nan 0.000 0.270 36 P C -0.473 176.978 177.300 0.252 0.000 1.223 36 P CA 0.389 63.602 63.100 0.188 0.000 0.785 36 P CB 0.676 32.441 31.700 0.108 0.000 0.923 37 G N -0.640 108.243 108.800 0.137 0.000 2.428 37 G HA2 -0.290 nan 3.960 nan 0.000 0.202 37 G HA3 -0.290 nan 3.960 nan 0.000 0.202 37 G C -1.520 173.409 174.900 0.050 0.000 1.247 37 G CA -0.319 44.843 45.100 0.104 0.000 1.020 37 G HN -0.012 8.336 8.290 0.097 0.000 0.529 38 N N -0.754 117.957 118.700 0.019 0.000 2.081 38 N HA 0.169 nan 4.740 nan 0.000 0.230 38 N C -0.163 175.316 175.510 -0.051 0.000 1.351 38 N CA -0.290 52.747 53.050 -0.022 0.000 0.840 38 N CB 2.521 41.005 38.487 -0.006 0.000 1.189 38 N HN -0.007 8.744 8.380 0.039 -0.347 0.503 39 L N 2.247 123.436 121.223 -0.057 0.000 2.326 39 L HA 0.475 nan 4.340 nan 0.000 0.278 39 L C -1.737 175.038 176.870 -0.157 0.000 1.092 39 L CA -2.472 52.326 54.840 -0.069 0.000 0.810 39 L CB 0.628 42.679 42.059 -0.014 0.000 1.153 39 L HN -0.544 7.955 8.230 -0.027 -0.284 0.439 40 P HA -0.006 nan 4.420 nan 0.000 0.271 40 P C 0.019 177.251 177.300 -0.114 0.000 1.233 40 P CA -0.801 62.234 63.100 -0.108 0.000 0.789 40 P CB 0.719 32.392 31.700 -0.045 0.000 0.951 41 K N 0.598 120.947 120.400 -0.085 0.000 2.147 41 K HA -0.370 nan 4.320 nan 0.000 0.205 41 K C 1.529 178.168 176.600 0.065 0.000 1.049 41 K CA 3.886 60.144 56.287 -0.047 0.000 0.936 41 K CB -0.197 32.313 32.500 0.017 0.000 0.722 41 K HN 0.603 8.812 8.250 -0.069 0.000 0.446 42 N N -2.521 116.251 118.700 0.120 0.000 2.459 42 N HA -0.162 nan 4.740 nan 0.000 0.181 42 N C 0.732 176.428 175.510 0.310 0.000 1.046 42 N CA 2.075 55.267 53.050 0.237 0.000 0.904 42 N CB -0.718 37.853 38.487 0.140 0.000 0.964 42 N HN 0.176 8.595 8.380 0.065 0.000 0.444 43 V N -8.988 111.018 119.914 0.153 0.000 3.455 43 V HA 0.312 nan 4.120 nan 0.000 0.250 43 V C -0.597 175.458 176.094 -0.064 0.000 1.230 43 V CA 0.659 63.047 62.300 0.147 0.000 1.105 43 V CB 1.462 33.333 31.823 0.079 0.000 0.850 43 V HN -0.808 7.380 8.190 0.058 0.037 0.461 44 M N 0.787 120.207 119.600 -0.299 0.000 3.859 44 M HA 0.345 nan 4.480 nan 0.000 0.494 44 M C -1.796 174.139 176.300 -0.608 0.000 1.804 44 M CA -1.509 53.539 55.300 -0.420 0.000 0.670 44 M CB 1.057 33.587 32.600 -0.116 0.000 1.466 44 M HN 0.230 8.393 8.290 -0.212 0.000 0.548 45 G N -0.433 107.840 108.800 -0.879 0.000 2.467 45 G HA2 0.182 nan 3.960 nan 0.000 0.257 45 G HA3 0.182 nan 3.960 nan 0.000 0.257 45 G C -0.754 173.845 174.900 -0.502 0.000 1.227 45 G CA -0.385 44.431 45.100 -0.474 0.000 0.835 45 G HN -0.546 7.050 8.290 -1.156 0.000 0.556 46 H N 2.038 121.164 119.070 0.094 0.000 2.622 46 H HA 0.378 nan 4.556 nan 0.000 0.363 46 H C -1.076 174.402 175.328 0.250 0.000 1.151 46 H CA -1.735 54.401 56.048 0.146 0.000 1.184 46 H CB 3.780 33.599 29.762 0.095 0.000 1.643 46 H HN -0.122 8.233 8.280 0.126 0.000 0.531 47 N N -0.331 118.628 118.700 0.432 0.000 2.966 47 N HA 0.464 nan 4.740 nan 0.000 0.314 47 N C -2.225 173.563 175.510 0.463 0.000 1.397 47 N CA -1.408 51.876 53.050 0.390 0.000 0.776 47 N CB 2.547 41.227 38.487 0.322 0.000 1.576 47 N HN -0.241 8.405 8.380 0.444 0.000 0.592 48 W N -0.799 120.595 121.300 0.156 0.000 2.647 48 W HA 0.285 nan 4.660 nan 0.000 0.328 48 W C -2.524 173.947 176.519 -0.079 0.000 1.018 48 W CA -0.588 56.769 57.345 0.019 0.000 1.245 48 W CB 2.152 31.572 29.460 -0.067 0.000 1.356 48 W HN 0.067 8.499 8.180 0.420 0.000 0.443 49 V N 8.343 127.756 119.914 -0.836 0.000 2.735 49 V HA 0.778 nan 4.120 nan 0.000 0.310 49 V C -2.485 172.727 176.094 -1.471 0.000 1.061 49 V CA -1.800 59.950 62.300 -0.916 0.000 0.913 49 V CB 3.363 34.696 31.823 -0.817 0.000 1.005 49 V HN 0.541 8.103 8.190 -1.047 0.000 0.428 50 L N 5.755 126.408 121.223 -0.950 0.000 2.362 50 L HA 0.918 nan 4.340 nan 0.000 0.275 50 L C -2.446 174.298 176.870 -0.209 0.000 0.998 50 L CA -1.472 52.953 54.840 -0.691 0.000 0.820 50 L CB 3.432 45.086 42.059 -0.676 0.000 1.270 50 L HN 0.469 8.342 8.230 -0.595 0.000 0.415 51 S N 3.838 119.589 115.700 0.084 0.000 2.727 51 S HA 0.536 nan 4.470 nan 0.000 0.278 51 S C -1.497 173.255 174.600 0.253 0.000 1.186 51 S CA -1.464 56.851 58.200 0.192 0.000 0.836 51 S CB 2.558 65.911 63.200 0.255 0.000 1.186 51 S HN 0.506 8.905 8.310 0.149 0.000 0.499 52 T N -4.560 110.082 114.554 0.148 0.000 2.860 52 T HA 0.214 nan 4.350 nan 0.000 0.299 52 T C 1.165 175.847 174.700 -0.030 0.000 1.045 52 T CA -0.767 61.311 62.100 -0.037 0.000 1.071 52 T CB 0.756 69.534 68.868 -0.149 0.000 0.985 52 T HN 0.426 8.737 8.240 0.118 0.000 0.537 53 A N 2.741 125.508 122.820 -0.089 0.000 1.940 53 A HA -0.353 nan 4.320 nan 0.000 0.219 53 A C 0.906 178.436 177.584 -0.091 0.000 1.176 53 A CA 3.122 55.117 52.037 -0.070 0.000 0.631 53 A CB -0.622 18.332 19.000 -0.077 0.000 0.814 53 A HN 0.721 8.668 8.150 -0.176 0.098 0.446 54 A N -4.523 118.240 122.820 -0.095 0.000 2.015 54 A HA -0.109 nan 4.320 nan 0.000 0.219 54 A C 1.040 178.576 177.584 -0.080 0.000 1.163 54 A CA 2.157 54.143 52.037 -0.085 0.000 0.646 54 A CB -0.424 18.529 19.000 -0.080 0.000 0.806 54 A HN 0.226 8.303 8.150 -0.114 0.005 0.448 55 D N -1.766 118.593 120.400 -0.069 0.000 2.327 55 D HA 0.141 nan 4.640 nan 0.000 0.205 55 D C 1.523 177.761 176.300 -0.103 0.000 0.989 55 D CA 1.199 55.166 54.000 -0.055 0.000 0.873 55 D CB 0.698 41.495 40.800 -0.006 0.000 0.955 55 D HN -0.491 7.667 8.370 -0.062 0.175 0.515 56 M N 0.277 119.765 119.600 -0.187 0.000 2.204 56 M HA -0.570 nan 4.480 nan 0.000 0.255 56 M C 0.948 176.981 176.300 -0.444 0.000 1.073 56 M CA 4.831 59.838 55.300 -0.489 0.000 1.084 56 M CB 0.038 32.274 32.600 -0.608 0.000 1.289 56 M HN -0.566 7.640 8.290 -0.141 0.000 0.419 57 Q N -2.262 117.371 119.800 -0.278 0.000 2.124 57 Q HA -0.266 nan 4.340 nan 0.000 0.202 57 Q C 2.328 178.245 176.000 -0.138 0.000 0.977 57 Q CA 2.995 58.676 55.803 -0.203 0.000 0.850 57 Q CB -1.008 27.645 28.738 -0.141 0.000 0.901 57 Q HN 0.247 8.379 8.270 -0.230 0.000 0.429 58 G N -0.756 107.979 108.800 -0.108 0.000 2.421 58 G HA2 -0.336 nan 3.960 nan 0.000 0.216 58 G HA3 -0.336 nan 3.960 nan 0.000 0.216 58 G C 1.124 175.996 174.900 -0.048 0.000 1.171 58 G CA 2.047 47.109 45.100 -0.064 0.000 0.775 58 G HN -0.504 7.699 8.290 -0.117 0.017 0.543 59 V N 2.999 122.884 119.914 -0.049 0.000 2.343 59 V HA -0.400 nan 4.120 nan 0.000 0.247 59 V C 2.286 178.400 176.094 0.033 0.000 1.051 59 V CA 3.976 66.288 62.300 0.020 0.000 1.036 59 V CB -0.683 31.210 31.823 0.116 0.000 0.654 59 V HN -0.439 7.703 8.190 -0.081 0.000 0.451 60 V N -1.019 118.866 119.914 -0.047 0.000 2.295 60 V HA -0.485 nan 4.120 nan 0.000 0.246 60 V C 2.000 178.084 176.094 -0.016 0.000 1.049 60 V CA 5.082 67.366 62.300 -0.025 0.000 1.024 60 V CB -1.045 30.696 31.823 -0.137 0.000 0.648 60 V HN 0.348 8.442 8.190 -0.159 0.000 0.447 61 T N 1.814 116.345 114.554 -0.038 0.000 2.777 61 T HA -0.287 nan 4.350 nan 0.000 0.266 61 T C 1.907 176.604 174.700 -0.006 0.000 1.040 61 T CA 4.996 67.079 62.100 -0.027 0.000 1.141 61 T CB -0.529 68.316 68.868 -0.038 0.000 0.868 61 T HN 0.169 8.372 8.240 -0.061 0.000 0.444 62 D N 0.431 120.831 120.400 0.000 0.000 2.289 62 D HA 0.024 nan 4.640 nan 0.000 0.207 62 D C 2.223 178.541 176.300 0.029 0.000 0.966 62 D CA 2.652 56.658 54.000 0.009 0.000 0.868 62 D CB -0.334 40.468 40.800 0.003 0.000 0.943 62 D HN 0.069 8.436 8.370 -0.006 0.000 0.514 63 G N 0.211 109.041 108.800 0.050 0.000 2.421 63 G HA2 -0.313 nan 3.960 nan 0.000 0.216 63 G HA3 -0.313 nan 3.960 nan 0.000 0.216 63 G C 0.680 175.679 174.900 0.165 0.000 1.171 63 G CA 1.844 47.001 45.100 0.095 0.000 0.775 63 G HN 0.114 8.430 8.290 0.044 0.000 0.543 64 M N 1.221 120.892 119.600 0.118 0.000 2.144 64 M HA -0.345 nan 4.480 nan 0.000 0.260 64 M C 1.707 178.092 176.300 0.142 0.000 1.067 64 M CA 3.147 58.527 55.300 0.132 0.000 1.095 64 M CB 0.058 32.654 32.600 -0.008 0.000 1.365 64 M HN -0.464 7.861 8.290 0.059 0.000 0.406 65 A N -2.838 120.019 122.820 0.062 0.000 2.014 65 A HA -0.085 nan 4.320 nan 0.000 0.218 65 A C 1.056 178.639 177.584 -0.003 0.000 1.163 65 A CA 2.206 54.258 52.037 0.024 0.000 0.652 65 A CB -0.369 18.635 19.000 0.007 0.000 0.808 65 A HN -0.203 7.865 8.150 0.048 0.111 0.449 66 S N -2.513 113.181 115.700 -0.009 0.000 2.428 66 S HA -0.134 nan 4.470 nan 0.000 0.230 66 S C -0.144 174.351 174.600 -0.175 0.000 1.014 66 S CA 1.442 59.601 58.200 -0.068 0.000 0.957 66 S CB 0.549 63.719 63.200 -0.048 0.000 0.784 66 S HN -0.582 7.605 8.310 0.030 0.141 0.499 67 G N -1.046 107.573 108.800 -0.303 0.000 2.756 67 G HA2 -0.322 nan 3.960 nan 0.000 0.678 67 G HA3 -0.322 nan 3.960 nan 0.000 0.678 67 G C -0.690 173.551 174.900 -1.098 0.000 1.349 67 G CA -0.637 44.099 45.100 -0.607 0.000 0.847 67 G HN -0.965 7.202 8.290 -0.157 0.029 0.548 68 L N 0.479 121.057 121.223 -1.075 0.000 2.046 68 L HA -0.207 nan 4.340 nan 0.000 0.208 68 L C 1.060 177.747 176.870 -0.306 0.000 1.077 68 L CA 2.847 57.252 54.840 -0.725 0.000 0.747 68 L CB -0.293 41.630 42.059 -0.228 0.000 0.896 68 L HN 0.403 8.183 8.230 -0.750 0.000 0.432 69 D N -2.429 117.842 120.400 -0.216 0.000 2.178 69 D HA -0.298 nan 4.640 nan 0.000 0.201 69 D C 0.642 176.888 176.300 -0.091 0.000 0.980 69 D CA 2.507 56.443 54.000 -0.108 0.000 0.842 69 D CB -1.191 39.559 40.800 -0.083 0.000 0.948 69 D HN 0.393 8.622 8.370 -0.234 0.000 0.472 70 K N -1.927 118.388 120.400 -0.141 0.000 2.476 70 K HA 0.095 nan 4.320 nan 0.000 0.196 70 K C -0.779 175.786 176.600 -0.057 0.000 1.025 70 K CA -1.147 55.088 56.287 -0.087 0.000 1.138 70 K CB -0.530 31.912 32.500 -0.097 0.000 0.860 70 K HN -0.738 7.360 8.250 -0.221 0.019 0.515 71 D N -1.604 118.762 120.400 -0.058 0.000 2.811 71 D HA -0.395 nan 4.640 nan 0.000 0.231 71 D C -0.758 175.647 176.300 0.175 0.000 1.157 71 D CA 1.427 55.472 54.000 0.076 0.000 0.716 71 D CB -1.997 38.889 40.800 0.143 0.000 1.077 71 D HN -0.022 8.085 8.370 -0.097 0.205 0.428 72 Y N -7.536 112.771 120.300 0.011 0.000 3.108 72 Y HA -0.508 nan 4.550 nan 0.000 0.208 72 Y C -1.388 174.506 175.900 -0.011 0.000 1.245 72 Y CA 1.587 59.672 58.100 -0.024 0.000 1.171 72 Y CB -2.347 36.079 38.460 -0.056 0.000 1.331 72 Y HN -0.109 7.935 8.280 -0.339 0.033 0.534 73 L N -1.918 119.343 121.223 0.064 0.000 2.436 73 L HA 0.164 nan 4.340 nan 0.000 0.268 73 L C -1.236 175.616 176.870 -0.031 0.000 0.974 73 L CA -1.246 53.591 54.840 -0.004 0.000 0.826 73 L CB 4.100 46.086 42.059 -0.122 0.000 1.291 73 L HN -0.729 7.495 8.230 0.012 0.013 0.406 74 K N 5.839 126.227 120.400 -0.021 0.000 2.416 74 K HA 0.126 nan 4.320 nan 0.000 0.283 74 K C -1.834 174.748 176.600 -0.031 0.000 1.037 74 K CA -1.988 54.286 56.287 -0.020 0.000 0.995 74 K CB 0.360 32.855 32.500 -0.008 0.000 0.938 74 K HN 0.445 8.691 8.250 -0.008 0.000 0.475 75 P HA -0.147 nan 4.420 nan 0.000 0.265 75 P C -1.450 175.850 177.300 -0.000 0.000 1.187 75 P CA 0.960 64.055 63.100 -0.008 0.000 0.766 75 P CB 0.333 32.033 31.700 0.000 0.000 0.820 76 D N -0.676 119.732 120.400 0.013 0.000 2.792 76 D HA -0.405 nan 4.640 nan 0.000 0.231 76 D C -0.973 175.335 176.300 0.014 0.000 1.160 76 D CA 1.301 55.314 54.000 0.022 0.000 0.697 76 D CB -0.810 40.003 40.800 0.023 0.000 1.070 76 D HN 0.207 8.591 8.370 0.023 0.000 0.426 77 D N -0.609 119.792 120.400 0.002 0.000 2.383 77 D HA -0.123 nan 4.640 nan 0.000 0.275 77 D C 1.232 177.542 176.300 0.015 0.000 1.344 77 D CA 0.370 54.372 54.000 0.003 0.000 0.984 77 D CB 0.192 40.985 40.800 -0.011 0.000 1.104 77 D HN -0.675 7.642 8.370 -0.011 0.046 0.524 78 S N 7.319 123.031 115.700 0.019 0.000 2.493 78 S HA -0.212 nan 4.470 nan 0.000 0.243 78 S C 0.946 175.564 174.600 0.031 0.000 0.991 78 S CA 2.180 60.395 58.200 0.025 0.000 0.957 78 S CB -0.104 63.109 63.200 0.022 0.000 0.756 78 S HN 0.156 8.475 8.310 0.015 0.000 0.521 79 R N -1.196 119.322 120.500 0.031 0.000 2.280 79 R HA 0.063 nan 4.340 nan 0.000 0.195 79 R C -0.255 176.077 176.300 0.053 0.000 0.935 79 R CA 0.503 56.628 56.100 0.042 0.000 1.033 79 R CB 0.742 31.065 30.300 0.039 0.000 0.964 79 R HN -0.695 7.760 8.270 0.026 -0.169 0.489 80 V N 0.020 119.958 119.914 0.039 0.000 2.498 80 V HA -0.014 nan 4.120 nan 0.000 0.279 80 V C -0.388 175.716 176.094 0.016 0.000 1.048 80 V CA 0.844 63.158 62.300 0.023 0.000 0.967 80 V CB 0.039 31.862 31.823 0.000 0.000 0.988 80 V HN -0.506 7.663 8.190 0.032 0.040 0.473 81 I N 5.165 125.713 120.570 -0.037 0.000 3.035 81 I HA 0.090 nan 4.170 nan 0.000 0.271 81 I C -1.002 175.056 176.117 -0.099 0.000 1.190 81 I CA 0.819 62.074 61.300 -0.075 0.000 1.472 81 I CB 1.162 39.070 38.000 -0.154 0.000 1.116 81 I HN 0.352 8.522 8.210 -0.068 0.000 0.443 82 A N -4.830 117.931 122.820 -0.098 0.000 2.590 82 A HA 0.245 nan 4.320 nan 0.000 0.294 82 A C -3.303 174.363 177.584 0.138 0.000 1.046 82 A CA 0.191 52.236 52.037 0.013 0.000 0.684 82 A CB 1.865 20.795 19.000 -0.116 0.000 1.279 82 A HN -0.789 7.286 8.150 -0.126 0.000 0.415 83 H N -3.091 116.061 119.070 0.137 0.000 3.068 83 H HA 0.681 nan 4.556 nan 0.000 0.342 83 H C -1.135 174.326 175.328 0.222 0.000 1.284 83 H CA -0.972 55.174 56.048 0.164 0.000 1.181 83 H CB 2.290 32.074 29.762 0.036 0.000 1.898 83 H HN -0.059 8.229 8.280 0.015 0.000 0.540 84 T N -2.890 111.812 114.554 0.246 0.000 2.814 84 T HA 0.194 nan 4.350 nan 0.000 0.284 84 T C -0.278 174.541 174.700 0.198 0.000 0.998 84 T CA -1.471 60.710 62.100 0.134 0.000 0.935 84 T CB 1.469 70.456 68.868 0.200 0.000 1.167 84 T HN 0.377 8.865 8.240 0.414 0.000 0.545 85 K N -0.881 119.614 120.400 0.158 0.000 2.098 85 K HA 0.182 nan 4.320 nan 0.000 0.244 85 K C -1.125 175.606 176.600 0.217 0.000 1.014 85 K CA -2.024 54.379 56.287 0.193 0.000 0.917 85 K CB 0.630 33.207 32.500 0.128 0.000 1.072 85 K HN -0.044 8.482 8.250 0.107 -0.212 0.477 86 L N 0.604 121.957 121.223 0.216 0.000 2.331 86 L HA 0.178 nan 4.340 nan 0.000 0.278 86 L C -0.920 176.059 176.870 0.181 0.000 1.106 86 L CA -0.137 54.843 54.840 0.235 0.000 0.824 86 L CB 1.139 43.363 42.059 0.275 0.000 1.142 86 L HN -0.244 8.515 8.230 0.196 -0.411 0.443 87 I N -0.770 119.912 120.570 0.188 0.000 2.785 87 I HA 0.685 nan 4.170 nan 0.000 0.302 87 I C -1.438 174.748 176.117 0.115 0.000 1.069 87 I CA -2.614 58.774 61.300 0.146 0.000 1.045 87 I CB 3.679 41.779 38.000 0.168 0.000 1.236 87 I HN 0.616 8.966 8.210 0.233 0.000 0.429 88 G N 0.167 108.952 108.800 -0.026 0.000 2.613 88 G HA2 0.530 nan 3.960 nan 0.000 0.303 88 G HA3 0.530 nan 3.960 nan 0.000 0.303 88 G C -1.077 173.554 174.900 -0.448 0.000 1.312 88 G CA -2.180 42.767 45.100 -0.254 0.000 1.036 88 G HN 0.004 8.613 8.290 -0.004 -0.321 0.513 89 S N 1.425 116.754 115.700 -0.619 0.000 2.560 89 S HA -0.191 nan 4.470 nan 0.000 0.284 89 S C 1.056 175.568 174.600 -0.146 0.000 1.327 89 S CA 2.234 60.176 58.200 -0.431 0.000 1.055 89 S CB -0.054 62.967 63.200 -0.299 0.000 0.868 89 S HN -0.450 7.535 8.310 -0.541 0.000 0.506 90 G N 5.348 114.124 108.800 -0.041 0.000 2.212 90 G HA2 -0.351 nan 3.960 nan 0.000 0.266 90 G HA3 -0.351 nan 3.960 nan 0.000 0.266 90 G C -0.422 174.486 174.900 0.013 0.000 0.978 90 G CA 0.450 45.548 45.100 -0.003 0.000 0.632 90 G HN 0.210 8.501 8.290 0.000 0.000 0.537 91 E N -0.092 120.118 120.200 0.017 0.000 2.312 91 E HA 0.181 nan 4.350 nan 0.000 0.259 91 E C -1.776 174.868 176.600 0.072 0.000 1.122 91 E CA -0.700 55.723 56.400 0.038 0.000 0.922 91 E CB 1.470 31.190 29.700 0.034 0.000 1.109 91 E HN -0.511 7.761 8.360 -0.008 0.083 0.442 92 K N 0.030 120.465 120.400 0.060 0.000 2.523 92 K HA 0.437 nan 4.320 nan 0.000 0.257 92 K C -2.147 174.481 176.600 0.047 0.000 0.932 92 K CA -0.957 55.362 56.287 0.054 0.000 0.812 92 K CB 2.592 35.110 32.500 0.029 0.000 1.326 92 K HN -0.271 8.008 8.250 0.049 0.000 0.433 93 D N 4.016 124.441 120.400 0.043 0.000 2.583 93 D HA 0.348 nan 4.640 nan 0.000 0.248 93 D C -2.348 173.950 176.300 -0.004 0.000 1.209 93 D CA -0.331 53.687 54.000 0.029 0.000 0.848 93 D CB 3.699 44.536 40.800 0.061 0.000 1.431 93 D HN 0.246 8.642 8.370 0.043 0.000 0.436 94 S N 0.586 116.271 115.700 -0.025 0.000 2.549 94 S HA 0.848 nan 4.470 nan 0.000 0.280 94 S C -1.913 172.655 174.600 -0.054 0.000 1.109 94 S CA -1.108 57.052 58.200 -0.066 0.000 0.905 94 S CB 3.565 66.718 63.200 -0.078 0.000 1.081 94 S HN 0.078 8.378 8.310 -0.015 0.000 0.477 95 V N 2.936 122.811 119.914 -0.064 0.000 2.733 95 V HA 0.338 nan 4.120 nan 0.000 0.306 95 V C -2.263 173.851 176.094 0.032 0.000 1.084 95 V CA -0.887 61.418 62.300 0.007 0.000 0.905 95 V CB 3.988 35.853 31.823 0.071 0.000 1.010 95 V HN 0.634 8.751 8.190 -0.121 0.000 0.424 96 T N 9.693 124.266 114.554 0.032 0.000 2.823 96 T HA 0.824 nan 4.350 nan 0.000 0.279 96 T C -1.258 173.498 174.700 0.093 0.000 0.998 96 T CA -0.807 61.268 62.100 -0.043 0.000 0.994 96 T CB 0.761 69.569 68.868 -0.100 0.000 0.960 96 T HN 0.195 8.454 8.240 0.032 0.000 0.448 97 F N 2.068 122.047 119.950 0.048 0.000 2.626 97 F HA 0.362 nan 4.527 nan 0.000 0.311 97 F C -2.313 173.520 175.800 0.055 0.000 1.088 97 F CA -2.575 55.459 58.000 0.057 0.000 0.949 97 F CB 2.666 41.716 39.000 0.083 0.000 1.322 97 F HN 0.545 8.489 8.300 -0.594 0.000 0.461 98 D N 0.764 121.288 120.400 0.207 0.000 2.348 98 D HA 0.050 nan 4.640 nan 0.000 0.253 98 D C 1.390 177.793 176.300 0.171 0.000 1.161 98 D CA 0.576 54.643 54.000 0.111 0.000 0.876 98 D CB -0.105 40.751 40.800 0.093 0.000 1.160 98 D HN -0.006 8.512 8.370 0.246 0.000 0.459 99 V N 4.416 124.369 119.914 0.065 0.000 2.759 99 V HA -0.316 nan 4.120 nan 0.000 0.256 99 V C 1.422 177.554 176.094 0.063 0.000 1.080 99 V CA 3.427 65.768 62.300 0.068 0.000 1.101 99 V CB -0.611 31.212 31.823 0.001 0.000 0.698 99 V HN -0.070 8.125 8.190 0.008 0.000 0.477 100 S N 0.315 116.050 115.700 0.057 0.000 2.440 100 S HA -0.284 nan 4.470 nan 0.000 0.238 100 S C 1.124 175.757 174.600 0.056 0.000 1.010 100 S CA 2.959 61.189 58.200 0.049 0.000 0.972 100 S CB -0.675 62.551 63.200 0.044 0.000 0.774 100 S HN 0.365 8.679 8.310 0.054 0.028 0.501 101 K N -0.374 120.070 120.400 0.073 0.000 2.504 101 K HA -0.131 nan 4.320 nan 0.000 0.195 101 K C -0.397 176.211 176.600 0.012 0.000 1.036 101 K CA 0.929 57.250 56.287 0.058 0.000 0.984 101 K CB 0.294 32.836 32.500 0.071 0.000 0.788 101 K HN -0.642 7.518 8.250 0.102 0.151 0.488 102 L N -0.600 120.609 121.223 -0.024 0.000 2.276 102 L HA 0.176 nan 4.340 nan 0.000 0.286 102 L C -0.918 175.992 176.870 0.067 0.000 1.024 102 L CA -0.913 53.852 54.840 -0.124 0.000 0.826 102 L CB 0.071 41.949 42.059 -0.302 0.000 1.211 102 L HN -0.348 7.720 8.230 0.012 0.169 0.422 103 K N 4.954 125.486 120.400 0.222 0.000 2.218 103 K HA 0.030 nan 4.320 nan 0.000 0.276 103 K C -0.208 176.517 176.600 0.208 0.000 1.022 103 K CA -0.282 56.118 56.287 0.188 0.000 0.946 103 K CB 1.624 34.225 32.500 0.169 0.000 1.000 103 K HN 0.267 8.729 8.250 0.354 0.000 0.468 104 E N 4.261 124.533 120.200 0.120 0.000 2.354 104 E HA -0.088 nan 4.350 nan 0.000 0.269 104 E C 0.256 176.896 176.600 0.067 0.000 1.036 104 E CA 0.489 56.946 56.400 0.096 0.000 0.876 104 E CB 0.514 30.250 29.700 0.060 0.000 1.009 104 E HN 0.365 8.780 8.360 0.091 0.000 0.416 105 G N 4.030 112.858 108.800 0.047 0.000 2.130 105 G HA2 -0.380 nan 3.960 nan 0.000 0.216 105 G HA3 -0.380 nan 3.960 nan 0.000 0.216 105 G C -1.103 173.780 174.900 -0.030 0.000 0.999 105 G CA -0.204 44.902 45.100 0.010 0.000 0.686 105 G HN 0.414 8.738 8.290 0.057 0.000 0.515 106 E N -1.708 118.459 120.200 -0.054 0.000 2.367 106 E HA 0.175 nan 4.350 nan 0.000 0.273 106 E C -2.171 174.235 176.600 -0.323 0.000 0.903 106 E CA -1.426 54.829 56.400 -0.242 0.000 0.764 106 E CB 2.509 31.986 29.700 -0.372 0.000 1.252 106 E HN -0.336 8.036 8.360 0.019 0.000 0.446 107 Q N 2.101 121.645 119.800 -0.425 0.000 2.333 107 Q HA 0.405 nan 4.340 nan 0.000 0.265 107 Q C -1.485 174.298 176.000 -0.362 0.000 0.989 107 Q CA -0.884 54.765 55.803 -0.258 0.000 0.842 107 Q CB 1.768 30.427 28.738 -0.132 0.000 1.262 107 Q HN 0.391 8.406 8.270 -0.425 0.000 0.451 108 Y N 3.346 123.649 120.300 0.004 0.000 2.587 108 Y HA 0.805 nan 4.550 nan 0.000 0.337 108 Y C -1.007 174.904 175.900 0.018 0.000 1.065 108 Y CA -1.930 56.173 58.100 0.004 0.000 1.126 108 Y CB 3.698 42.151 38.460 -0.012 0.000 1.279 108 Y HN 0.233 8.628 8.280 0.192 0.000 0.489 109 M N -1.348 118.381 119.600 0.215 0.000 2.484 109 M HA 0.413 nan 4.480 nan 0.000 0.289 109 M C -1.893 174.484 176.300 0.129 0.000 1.206 109 M CA -0.598 54.811 55.300 0.183 0.000 0.892 109 M CB 5.038 37.757 32.600 0.198 0.000 1.712 109 M HN 0.564 9.009 8.290 0.258 0.000 0.462 110 S N 1.232 116.948 115.700 0.026 0.000 2.473 110 S HA 0.869 nan 4.470 nan 0.000 0.307 110 S C -1.751 172.811 174.600 -0.064 0.000 1.094 110 S CA -0.856 57.106 58.200 -0.398 0.000 1.070 110 S CB 1.865 64.812 63.200 -0.422 0.000 1.019 110 S HN 0.314 8.687 8.310 0.106 0.000 0.480 111 F N -0.607 119.221 119.950 -0.202 0.000 2.686 111 F HA 0.657 nan 4.527 nan 0.000 0.311 111 F C -2.430 173.482 175.800 0.187 0.000 1.128 111 F CA -2.285 55.769 58.000 0.090 0.000 0.946 111 F CB 2.423 41.435 39.000 0.020 0.000 1.336 111 F HN 0.263 7.819 8.300 -1.241 0.000 0.457 112 C N 2.215 121.776 119.300 0.434 0.000 2.246 112 C HA 0.507 nan 4.460 nan 0.000 0.329 112 C C 1.047 176.247 174.990 0.350 0.000 1.221 112 C CA -1.784 57.445 59.018 0.352 0.000 1.697 112 C CB 0.630 28.493 27.740 0.205 0.000 2.312 112 C HN 0.365 8.850 8.230 0.425 0.000 0.509 113 T N 6.102 120.848 114.554 0.320 0.000 3.085 113 T HA -0.132 nan 4.350 nan 0.000 0.263 113 T C 0.318 175.070 174.700 0.087 0.000 1.127 113 T CA 0.488 62.746 62.100 0.262 0.000 1.103 113 T CB -0.422 68.599 68.868 0.255 0.000 0.921 113 T HN 0.037 8.657 8.240 0.265 -0.222 0.510 114 F N 5.779 125.652 119.950 -0.127 0.000 2.623 114 F HA -0.071 nan 4.527 nan 0.000 0.386 114 F C -1.579 173.918 175.800 -0.506 0.000 1.068 114 F CA -2.359 55.328 58.000 -0.521 0.000 1.265 114 F CB 0.984 39.586 39.000 -0.664 0.000 1.026 114 F HN -0.864 7.553 8.300 0.255 0.035 0.568 115 P HA -0.105 nan 4.420 nan 0.000 0.266 115 P C -0.845 176.402 177.300 -0.088 0.000 1.215 115 P CA 0.642 63.474 63.100 -0.448 0.000 0.763 115 P CB -0.571 30.776 31.700 -0.590 0.000 0.806 116 G N 3.857 112.680 108.800 0.039 0.000 2.234 116 G HA2 -0.357 nan 3.960 nan 0.000 0.235 116 G HA3 -0.357 nan 3.960 nan 0.000 0.235 116 G C 0.700 175.742 174.900 0.236 0.000 0.997 116 G CA 0.168 45.351 45.100 0.137 0.000 0.623 116 G HN 0.434 8.719 8.290 -0.009 0.000 0.514 117 H N 2.005 121.126 119.070 0.086 0.000 2.384 117 H HA -0.005 nan 4.556 nan 0.000 0.300 117 H C 1.925 177.258 175.328 0.008 0.000 1.057 117 H CA 1.970 58.054 56.048 0.060 0.000 1.370 117 H CB 0.588 30.423 29.762 0.122 0.000 1.417 117 H HN 0.188 8.605 8.280 0.352 0.074 0.527 118 S N 0.367 116.171 115.700 0.173 0.000 2.423 118 S HA -0.355 nan 4.470 nan 0.000 0.238 118 S C 0.502 175.134 174.600 0.054 0.000 1.028 118 S CA 3.019 61.291 58.200 0.121 0.000 1.000 118 S CB -0.862 62.392 63.200 0.090 0.000 0.797 118 S HN 0.006 8.436 8.310 0.199 0.000 0.487 119 A N 0.282 123.118 122.820 0.027 0.000 1.930 119 A HA -0.138 nan 4.320 nan 0.000 0.217 119 A C 0.913 178.496 177.584 -0.003 0.000 1.175 119 A CA 2.061 54.100 52.037 0.003 0.000 0.627 119 A CB 0.030 19.029 19.000 -0.002 0.000 0.815 119 A HN -0.085 8.042 8.150 0.041 0.048 0.443 120 L N -4.267 116.941 121.223 -0.025 0.000 2.316 120 L HA 0.010 nan 4.340 nan 0.000 0.207 120 L C 0.991 177.828 176.870 -0.055 0.000 1.070 120 L CA 0.825 55.636 54.840 -0.048 0.000 0.820 120 L CB 1.207 43.212 42.059 -0.091 0.000 0.992 120 L HN -0.661 7.551 8.230 -0.030 0.000 0.466 121 M N 0.184 119.720 119.600 -0.106 0.000 3.213 121 M HA -0.009 nan 4.480 nan 0.000 0.275 121 M C -1.929 174.478 176.300 0.179 0.000 1.424 121 M CA 0.253 55.443 55.300 -0.183 0.000 1.561 121 M CB -1.647 30.595 32.600 -0.595 0.000 1.109 121 M HN 0.115 8.247 8.290 -0.090 0.104 0.552 122 K N -0.937 119.610 120.400 0.245 0.000 2.532 122 K HA 0.760 nan 4.320 nan 0.000 0.265 122 K C -1.131 175.607 176.600 0.232 0.000 0.948 122 K CA -1.698 54.754 56.287 0.274 0.000 0.842 122 K CB 3.841 36.437 32.500 0.161 0.000 1.392 122 K HN -0.158 8.153 8.250 0.181 0.047 0.436 123 G N -0.129 108.789 108.800 0.196 0.000 2.623 123 G HA2 0.304 nan 3.960 nan 0.000 0.290 123 G HA3 0.304 nan 3.960 nan 0.000 0.290 123 G C -1.783 173.187 174.900 0.117 0.000 1.437 123 G CA 0.304 45.489 45.100 0.143 0.000 0.798 123 G HN 0.362 8.777 8.290 0.209 0.000 0.488 124 T N -2.619 111.994 114.554 0.097 0.000 2.902 124 T HA 0.743 nan 4.350 nan 0.000 0.280 124 T C -1.439 173.320 174.700 0.098 0.000 0.992 124 T CA -1.808 60.346 62.100 0.091 0.000 1.015 124 T CB 1.587 70.497 68.868 0.070 0.000 1.044 124 T HN -0.020 8.275 8.240 0.091 0.000 0.520 125 L N 1.282 122.571 121.223 0.109 0.000 2.406 125 L HA 0.614 nan 4.340 nan 0.000 0.272 125 L C -1.950 174.972 176.870 0.087 0.000 0.980 125 L CA -0.185 54.712 54.840 0.093 0.000 0.831 125 L CB 3.730 45.847 42.059 0.098 0.000 1.253 125 L HN -0.184 8.120 8.230 0.123 0.000 0.406 126 T N 6.354 120.934 114.554 0.044 0.000 2.794 126 T HA 0.503 nan 4.350 nan 0.000 0.280 126 T C -1.838 172.864 174.700 0.003 0.000 0.987 126 T CA -1.717 60.408 62.100 0.042 0.000 0.993 126 T CB 1.375 70.263 68.868 0.033 0.000 0.939 126 T HN 0.602 8.858 8.240 0.027 0.000 0.449 127 L N 5.384 126.620 121.223 0.020 0.000 2.265 127 L HA 0.647 nan 4.340 nan 0.000 0.289 127 L C -0.950 175.925 176.870 0.008 0.000 1.033 127 L CA -0.297 54.538 54.840 -0.007 0.000 0.814 127 L CB 0.680 42.751 42.059 0.019 0.000 1.203 127 L HN 0.430 8.694 8.230 0.057 0.000 0.423 128 K N 0.000 120.399 120.400 -0.002 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.292 56.287 0.009 0.000 0.838 128 K CB 0.000 32.507 32.500 0.011 0.000 1.064 128 K HN 0.000 8.240 8.250 -0.017 0.000 0.543