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 1nji_1_N DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRE AWKRPKEGQI AELMWHRMQE WRNEPAVVRI ERPTRLDRAR DATA SEQUENCE SLGYKAKQGI IVVRVAIRKG SSRRTRFNKG RRSKRMMVNR ITRKKNIQRI DATA SEQUENCE AEERANRKFP NLRVLNSYSV GEDGRHKWHE VILIDPDHPA IKSDDQLSWI DATA SEQUENCE SRTRHRLRTF RGLTSAGRRC RGLRGQGKGS EKVRPSLRVN GAKA 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 0.000 177.618 177.584 0.057 0.000 1.274 1 A CA 0.000 52.062 52.037 0.042 0.000 0.836 1 A CB 0.000 19.027 19.000 0.046 0.000 0.831 2 R N 0.799 121.340 120.500 0.069 0.000 2.638 2 R HA 0.305 4.645 4.340 0.000 0.000 0.268 2 R C 0.790 177.173 176.300 0.138 0.000 1.006 2 R CA 0.889 57.037 56.100 0.080 0.000 1.088 2 R CB 0.314 30.651 30.300 0.061 0.000 0.950 2 R HN 0.907 nan 8.270 nan 0.000 0.419 3 S N 1.548 117.326 115.700 0.130 0.000 2.632 3 S HA 0.283 4.753 4.470 0.000 0.000 0.271 3 S C 1.253 175.960 174.600 0.177 0.000 1.260 3 S CA -0.353 57.925 58.200 0.130 0.000 1.010 3 S CB 1.870 65.190 63.200 0.199 0.000 0.965 3 S HN 0.665 nan 8.310 nan 0.000 0.534 4 A N 1.557 124.372 122.820 -0.009 0.000 1.908 4 A HA -0.038 4.282 4.320 0.000 0.000 0.218 4 A C 1.794 179.451 177.584 0.122 0.000 1.181 4 A CA 1.651 53.678 52.037 -0.017 0.000 0.627 4 A CB -1.615 17.215 19.000 -0.285 0.000 0.818 4 A HN 0.963 nan 8.150 nan 0.000 0.445 5 Y N 1.319 121.708 120.300 0.148 0.000 2.102 5 Y HA -0.312 4.238 4.550 0.000 0.000 0.280 5 Y C 3.119 179.081 175.900 0.105 0.000 1.178 5 Y CA 1.707 59.869 58.100 0.103 0.000 1.146 5 Y CB -0.630 37.862 38.460 0.055 0.000 0.968 5 Y HN 0.511 nan 8.280 nan 0.000 0.504 6 S N -0.482 115.356 115.700 0.230 0.000 2.423 6 S HA -0.300 4.170 4.470 0.000 0.000 0.238 6 S C 1.552 176.130 174.600 -0.036 0.000 1.028 6 S CA 1.638 59.865 58.200 0.045 0.000 1.000 6 S CB -1.063 62.091 63.200 -0.077 0.000 0.797 6 S HN 0.528 nan 8.310 nan 0.000 0.487 7 Y N 1.511 121.852 120.300 0.068 0.000 2.286 7 Y HA 0.229 4.779 4.550 0.000 0.000 0.293 7 Y C 2.324 178.278 175.900 0.090 0.000 1.124 7 Y CA 0.614 58.747 58.100 0.056 0.000 1.178 7 Y CB -0.444 38.032 38.460 0.027 0.000 1.010 7 Y HN 0.247 nan 8.280 nan 0.000 0.536 8 I N -0.267 120.465 120.570 0.269 0.000 2.226 8 I HA -0.318 3.852 4.170 0.000 0.000 0.245 8 I C 2.616 178.898 176.117 0.276 0.000 1.100 8 I CA 1.484 62.943 61.300 0.266 0.000 1.374 8 I CB -0.413 37.724 38.000 0.228 0.000 1.057 8 I HN 0.092 nan 8.210 nan 0.000 0.413 9 R N 1.000 121.605 120.500 0.176 0.000 2.073 9 R HA -0.239 4.101 4.340 0.000 0.000 0.234 9 R C 2.288 178.666 176.300 0.130 0.000 1.134 9 R CA 1.813 57.993 56.100 0.134 0.000 0.952 9 R CB -0.117 30.219 30.300 0.061 0.000 0.850 9 R HN 0.174 nan 8.270 nan 0.000 0.433 10 E N 0.206 120.446 120.200 0.067 0.000 2.118 10 E HA -0.147 4.203 4.350 0.000 0.000 0.195 10 E C 1.642 178.271 176.600 0.048 0.000 0.992 10 E CA 1.678 58.092 56.400 0.023 0.000 0.804 10 E CB -0.195 29.472 29.700 -0.055 0.000 0.741 10 E HN 0.460 nan 8.360 nan 0.000 0.458 11 A N -0.515 122.353 122.820 0.080 0.000 1.873 11 A HA -0.149 4.171 4.320 0.000 0.000 0.215 11 A C 1.928 179.466 177.584 -0.076 0.000 1.186 11 A CA 1.361 53.395 52.037 -0.004 0.000 0.616 11 A CB -1.183 17.816 19.000 -0.002 0.000 0.823 11 A HN 0.480 nan 8.150 nan 0.000 0.442 12 W N 0.489 121.799 121.300 0.016 0.000 2.721 12 W HA 0.052 4.712 4.660 -0.000 0.000 0.245 12 W C 1.978 178.507 176.519 0.017 0.000 1.276 12 W CA 0.995 58.352 57.345 0.019 0.000 1.342 12 W CB 0.103 29.572 29.460 0.015 0.000 1.135 12 W HN 0.309 nan 8.180 nan 0.000 0.654 13 K N 0.154 120.639 120.400 0.142 0.000 2.148 13 K HA -0.036 4.284 4.320 0.000 0.000 0.204 13 K C 0.563 177.194 176.600 0.052 0.000 1.050 13 K CA 0.909 57.254 56.287 0.096 0.000 0.942 13 K CB -0.053 32.479 32.500 0.054 0.000 0.724 13 K HN 0.048 nan 8.250 nan 0.000 0.446 14 R N 0.864 121.361 120.500 -0.005 0.000 2.585 14 R HA 0.139 4.479 4.340 0.000 0.000 0.278 14 R C -2.289 173.940 176.300 -0.119 0.000 1.663 14 R CA -1.122 54.955 56.100 -0.038 0.000 1.592 14 R CB 0.998 31.275 30.300 -0.037 0.000 1.200 14 R HN 0.005 nan 8.270 nan 0.000 0.611 15 P HA -0.149 nan 4.420 nan 0.000 0.234 15 P C 0.050 177.217 177.300 -0.223 0.000 1.162 15 P CA 1.023 63.926 63.100 -0.327 0.000 0.759 15 P CB 0.308 31.837 31.700 -0.284 0.000 0.813 16 K N -0.553 119.773 120.400 -0.125 0.000 2.455 16 K HA 0.160 4.480 4.320 0.000 0.000 0.206 16 K C 0.443 176.986 176.600 -0.094 0.000 1.027 16 K CA -0.068 56.165 56.287 -0.089 0.000 1.113 16 K CB 0.672 33.149 32.500 -0.038 0.000 0.850 16 K HN 0.184 nan 8.250 nan 0.000 0.503 17 E N -0.054 120.077 120.200 -0.115 0.000 2.339 17 E HA 0.375 4.725 4.350 0.000 0.000 0.262 17 E C 0.608 177.137 176.600 -0.119 0.000 0.934 17 E CA -0.508 55.832 56.400 -0.099 0.000 0.802 17 E CB 1.346 31.000 29.700 -0.077 0.000 1.275 17 E HN 0.157 nan 8.360 nan 0.000 0.427 18 G N 1.239 109.980 108.800 -0.099 0.000 2.582 18 G HA2 -0.399 3.561 3.960 0.000 0.000 0.300 18 G HA3 -0.399 3.561 3.960 0.000 0.000 0.300 18 G C 0.835 175.661 174.900 -0.123 0.000 1.300 18 G CA 0.952 45.993 45.100 -0.098 0.000 0.959 18 G HN 0.573 nan 8.290 nan 0.000 0.548 19 Q N -0.794 118.938 119.800 -0.112 0.000 2.020 19 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 19 Q C 2.819 178.718 176.000 -0.168 0.000 0.982 19 Q CA 1.550 57.279 55.803 -0.123 0.000 0.838 19 Q CB -0.065 28.623 28.738 -0.084 0.000 0.899 19 Q HN 0.596 nan 8.270 nan 0.000 0.423 20 I N 0.698 121.151 120.570 -0.195 0.000 2.248 20 I HA -0.325 3.845 4.170 0.000 0.000 0.248 20 I C 2.142 178.089 176.117 -0.283 0.000 1.107 20 I CA 1.152 62.282 61.300 -0.283 0.000 1.373 20 I CB -0.162 37.553 38.000 -0.474 0.000 1.055 20 I HN 0.179 nan 8.210 nan 0.000 0.418 21 A N 0.105 122.784 122.820 -0.235 0.000 1.908 21 A HA -0.315 4.005 4.320 0.000 0.000 0.218 21 A C 2.268 179.750 177.584 -0.170 0.000 1.181 21 A CA 2.160 54.085 52.037 -0.187 0.000 0.627 21 A CB -0.703 18.206 19.000 -0.153 0.000 0.818 21 A HN 0.642 nan 8.150 nan 0.000 0.445 22 E N -0.372 119.696 120.200 -0.221 0.000 2.107 22 E HA -0.076 4.274 4.350 0.000 0.000 0.191 22 E C 1.946 178.281 176.600 -0.441 0.000 0.982 22 E CA 0.595 56.809 56.400 -0.310 0.000 0.809 22 E CB -0.168 29.325 29.700 -0.346 0.000 0.756 22 E HN 0.627 nan 8.360 nan 0.000 0.459 23 L N 0.226 121.247 121.223 -0.337 0.000 2.012 23 L HA -0.239 4.101 4.340 0.000 0.000 0.210 23 L C 2.664 179.395 176.870 -0.232 0.000 1.073 23 L CA 0.923 55.603 54.840 -0.267 0.000 0.748 23 L CB -0.453 41.514 42.059 -0.153 0.000 0.891 23 L HN 0.328 nan 8.230 nan 0.000 0.431 24 M N -1.195 118.270 119.600 -0.226 0.000 2.073 24 M HA -0.290 4.190 4.480 0.000 0.000 0.258 24 M C 2.139 178.320 176.300 -0.199 0.000 1.070 24 M CA 1.879 57.024 55.300 -0.259 0.000 1.103 24 M CB -1.543 30.952 32.600 -0.176 0.000 1.321 24 M HN 0.415 nan 8.290 nan 0.000 0.405 25 W N 0.853 122.007 121.300 -0.244 0.000 2.325 25 W HA -0.233 4.427 4.660 -0.000 0.000 0.299 25 W C 2.336 178.806 176.519 -0.082 0.000 1.215 25 W CA 2.219 59.475 57.345 -0.147 0.000 1.244 25 W CB -0.569 28.821 29.460 -0.117 0.000 1.140 25 W HN 0.420 nan 8.180 nan 0.000 0.523 26 H N -1.078 117.976 119.070 -0.028 0.000 2.268 26 H HA -0.069 4.487 4.556 0.000 0.000 0.304 26 H C 2.436 177.526 175.328 -0.397 0.000 1.064 26 H CA 1.365 57.307 56.048 -0.178 0.000 1.316 26 H CB -0.305 29.427 29.762 -0.050 0.000 1.386 26 H HN -0.026 nan 8.280 nan 0.000 0.496 27 R N 0.568 120.861 120.500 -0.346 0.000 2.115 27 R HA -0.209 4.131 4.340 0.000 0.000 0.239 27 R C 2.531 178.168 176.300 -1.104 0.000 1.133 27 R CA 2.059 57.683 56.100 -0.794 0.000 0.935 27 R CB -0.322 29.272 30.300 -1.176 0.000 0.853 27 R HN 0.341 nan 8.270 nan 0.000 0.433 28 M N 0.489 119.459 119.600 -1.051 0.000 2.143 28 M HA -0.293 4.187 4.480 0.000 0.000 0.258 28 M C 2.299 178.344 176.300 -0.425 0.000 1.071 28 M CA 1.767 56.590 55.300 -0.796 0.000 1.088 28 M CB -0.407 31.907 32.600 -0.476 0.000 1.360 28 M HN 0.272 nan 8.290 nan 0.000 0.404 29 Q N 0.059 119.613 119.800 -0.410 0.000 2.096 29 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 29 Q C 1.820 177.716 176.000 -0.175 0.000 0.982 29 Q CA 1.609 57.242 55.803 -0.283 0.000 0.850 29 Q CB -0.164 28.359 28.738 -0.358 0.000 0.901 29 Q HN 0.624 nan 8.270 nan 0.000 0.422 30 E N -0.583 119.497 120.200 -0.200 0.000 2.112 30 E HA -0.141 4.209 4.350 0.000 0.000 0.190 30 E C 1.708 178.356 176.600 0.080 0.000 0.979 30 E CA 0.532 56.895 56.400 -0.061 0.000 0.814 30 E CB 0.012 29.681 29.700 -0.052 0.000 0.762 30 E HN 0.403 nan 8.360 nan 0.000 0.460 31 W N 1.412 122.567 121.300 -0.242 0.000 2.355 31 W HA -0.084 4.576 4.660 -0.000 0.000 0.309 31 W C 2.078 178.545 176.519 -0.086 0.000 1.206 31 W CA 0.660 57.830 57.345 -0.292 0.000 1.284 31 W CB -0.851 28.128 29.460 -0.802 0.000 1.145 31 W HN 0.033 nan 8.180 nan 0.000 0.502 32 R N 0.051 120.656 120.500 0.174 0.000 2.200 32 R HA -0.140 4.200 4.340 0.000 0.000 0.234 32 R C 1.386 177.793 176.300 0.177 0.000 1.127 32 R CA 1.256 57.472 56.100 0.195 0.000 0.989 32 R CB -0.382 30.008 30.300 0.151 0.000 0.869 32 R HN 0.153 nan 8.270 nan 0.000 0.459 33 N N 0.354 119.127 118.700 0.122 0.000 2.299 33 N HA 0.009 4.749 4.740 0.000 0.000 0.187 33 N C -0.069 175.501 175.510 0.100 0.000 1.099 33 N CA 0.389 53.496 53.050 0.095 0.000 0.867 33 N CB 0.444 38.963 38.487 0.052 0.000 0.974 33 N HN 0.358 nan 8.380 nan 0.000 0.477 34 E N 1.244 121.519 120.200 0.125 0.000 2.359 34 E HA 0.241 4.591 4.350 0.000 0.000 0.255 34 E C -1.844 174.823 176.600 0.113 0.000 1.191 34 E CA -1.459 55.002 56.400 0.102 0.000 0.952 34 E CB 0.260 30.012 29.700 0.087 0.000 1.152 34 E HN 0.100 nan 8.360 nan 0.000 0.496 35 P HA 0.090 nan 4.420 nan 0.000 0.312 35 P C -0.117 177.238 177.300 0.092 0.000 1.308 35 P CA -0.108 63.037 63.100 0.075 0.000 0.743 35 P CB 0.449 32.173 31.700 0.041 0.000 1.364 36 A N -0.497 122.362 122.820 0.065 0.000 1.897 36 A HA 0.093 4.413 4.320 0.000 0.000 0.215 36 A C 0.969 178.585 177.584 0.054 0.000 1.181 36 A CA 1.364 53.438 52.037 0.062 0.000 0.620 36 A CB -0.722 18.297 19.000 0.032 0.000 0.821 36 A HN 0.320 nan 8.150 nan 0.000 0.443 37 V N 0.272 120.205 119.914 0.032 0.000 2.482 37 V HA 0.450 4.570 4.120 0.000 0.000 0.295 37 V C -1.102 175.015 176.094 0.039 0.000 1.026 37 V CA -0.502 61.820 62.300 0.037 0.000 0.856 37 V CB 1.535 33.366 31.823 0.013 0.000 1.001 37 V HN 0.035 nan 8.190 nan 0.000 0.424 38 V N 5.691 125.630 119.914 0.042 0.000 2.444 38 V HA 0.482 4.602 4.120 0.000 0.000 0.294 38 V C 0.317 176.451 176.094 0.066 0.000 1.022 38 V CA -0.717 61.607 62.300 0.040 0.000 0.850 38 V CB 1.919 33.739 31.823 -0.005 0.000 0.992 38 V HN 0.912 nan 8.190 nan 0.000 0.426 39 R N 5.897 126.478 120.500 0.135 0.000 2.590 39 R HA 0.497 4.837 4.340 0.000 0.000 0.274 39 R C -0.505 175.822 176.300 0.045 0.000 1.061 39 R CA -0.082 56.092 56.100 0.123 0.000 1.081 39 R CB 0.569 30.981 30.300 0.187 0.000 0.984 39 R HN 0.782 nan 8.270 nan 0.000 0.448 40 I N 0.174 120.750 120.570 0.010 0.000 2.582 40 I HA 0.302 4.472 4.170 0.000 0.000 0.292 40 I C 0.357 176.484 176.117 0.017 0.000 1.066 40 I CA -0.918 60.387 61.300 0.008 0.000 1.053 40 I CB 2.397 40.386 38.000 -0.018 0.000 1.241 40 I HN 0.704 nan 8.210 nan 0.000 0.421 41 E N 2.798 123.017 120.200 0.032 0.000 2.085 41 E HA -0.049 4.301 4.350 0.000 0.000 0.194 41 E C 0.115 176.748 176.600 0.055 0.000 0.994 41 E CA 1.230 57.655 56.400 0.042 0.000 0.801 41 E CB 0.357 30.083 29.700 0.044 0.000 0.743 41 E HN 0.466 nan 8.360 nan 0.000 0.453 42 R N 0.002 120.526 120.500 0.040 0.000 2.744 42 R HA 0.374 4.714 4.340 0.000 0.000 0.279 42 R C -2.685 173.595 176.300 -0.034 0.000 0.977 42 R CA -2.369 53.745 56.100 0.023 0.000 0.906 42 R CB 1.175 31.501 30.300 0.044 0.000 1.197 42 R HN -0.097 nan 8.270 nan 0.000 0.463 43 P HA 0.140 nan 4.420 nan 0.000 0.271 43 P C 0.351 177.629 177.300 -0.037 0.000 1.216 43 P CA 0.038 63.054 63.100 -0.141 0.000 0.771 43 P CB 0.646 32.110 31.700 -0.394 0.000 0.864 44 T N 2.005 116.587 114.554 0.047 0.000 2.915 44 T HA -0.058 4.292 4.350 0.000 0.000 0.269 44 T C 0.686 175.381 174.700 -0.009 0.000 1.071 44 T CA 1.194 63.350 62.100 0.095 0.000 1.132 44 T CB -0.180 68.811 68.868 0.205 0.000 0.878 44 T HN 0.355 nan 8.240 nan 0.000 0.479 45 R N 1.123 121.506 120.500 -0.194 0.000 2.587 45 R HA 0.390 4.730 4.340 0.000 0.000 0.283 45 R C 0.895 176.967 176.300 -0.380 0.000 1.472 45 R CA -0.233 55.611 56.100 -0.427 0.000 1.578 45 R CB 0.308 30.058 30.300 -0.916 0.000 1.130 45 R HN 0.182 nan 8.270 nan 0.000 0.602 46 L N 1.941 123.060 121.223 -0.174 0.000 2.021 46 L HA -0.328 4.012 4.340 0.000 0.000 0.215 46 L C 2.002 178.770 176.870 -0.171 0.000 1.074 46 L CA 2.248 57.006 54.840 -0.136 0.000 0.760 46 L CB -0.161 41.941 42.059 0.072 0.000 0.889 46 L HN 0.662 nan 8.230 nan 0.000 0.433 47 D N -0.826 119.512 120.400 -0.103 0.000 2.092 47 D HA -0.289 4.351 4.640 0.000 0.000 0.193 47 D C 2.094 178.244 176.300 -0.249 0.000 0.994 47 D CA 1.152 55.058 54.000 -0.156 0.000 0.828 47 D CB -0.560 40.230 40.800 -0.018 0.000 0.963 47 D HN 0.190 nan 8.370 nan 0.000 0.450 48 R N 1.097 121.383 120.500 -0.357 0.000 2.080 48 R HA -0.059 4.281 4.340 0.000 0.000 0.236 48 R C 2.519 178.579 176.300 -0.400 0.000 1.137 48 R CA 1.692 57.504 56.100 -0.479 0.000 0.943 48 R CB -1.214 28.520 30.300 -0.944 0.000 0.846 48 R HN 0.383 nan 8.270 nan 0.000 0.431 49 A N 1.113 123.668 122.820 -0.442 0.000 1.851 49 A HA -0.196 4.124 4.320 0.000 0.000 0.216 49 A C 2.297 179.882 177.584 0.002 0.000 1.195 49 A CA 1.731 53.672 52.037 -0.160 0.000 0.622 49 A CB -0.546 18.248 19.000 -0.343 0.000 0.831 49 A HN 0.327 nan 8.150 nan 0.000 0.444 50 R N -0.728 119.754 120.500 -0.029 0.000 2.103 50 R HA -0.132 4.208 4.340 0.000 0.000 0.242 50 R C 2.608 178.876 176.300 -0.054 0.000 1.142 50 R CA 1.524 57.625 56.100 0.003 0.000 0.960 50 R CB -0.515 29.684 30.300 -0.167 0.000 0.858 50 R HN 0.555 nan 8.270 nan 0.000 0.439 51 S N 0.673 116.308 115.700 -0.107 0.000 2.399 51 S HA -0.021 4.449 4.470 0.000 0.000 0.231 51 S C 1.794 176.376 174.600 -0.029 0.000 1.022 51 S CA 0.840 58.992 58.200 -0.080 0.000 0.983 51 S CB 0.021 63.160 63.200 -0.101 0.000 0.803 51 S HN 0.239 nan 8.310 nan 0.000 0.480 52 L N -0.263 120.957 121.223 -0.004 0.000 2.492 52 L HA 0.252 4.592 4.340 0.000 0.000 0.223 52 L C 1.826 178.742 176.870 0.077 0.000 1.132 52 L CA 0.763 55.630 54.840 0.046 0.000 0.850 52 L CB -0.144 41.967 42.059 0.087 0.000 0.966 52 L HN 0.603 nan 8.230 nan 0.000 0.454 53 G N -1.621 107.226 108.800 0.079 0.000 2.425 53 G HA2 -0.264 3.696 3.960 0.000 0.000 0.177 53 G HA3 -0.264 3.696 3.960 0.000 0.000 0.177 53 G C 0.044 174.991 174.900 0.079 0.000 0.999 53 G CA -0.494 44.656 45.100 0.084 0.000 0.723 53 G HN 0.151 nan 8.290 nan 0.000 0.491 54 Y N 2.217 122.505 120.300 -0.021 0.000 2.578 54 Y HA 0.520 5.070 4.550 -0.000 0.000 0.339 54 Y C 0.290 176.165 175.900 -0.043 0.000 1.231 54 Y CA 0.624 58.705 58.100 -0.031 0.000 1.461 54 Y CB 0.548 38.996 38.460 -0.020 0.000 1.323 54 Y HN 0.094 nan 8.280 nan 0.000 0.590 55 K N 4.115 123.975 120.400 -0.899 0.000 2.535 55 K HA 0.553 4.873 4.320 0.000 0.000 0.251 55 K C -1.407 174.664 176.600 -0.882 0.000 0.942 55 K CA -0.808 55.084 56.287 -0.658 0.000 0.798 55 K CB 1.824 34.131 32.500 -0.322 0.000 1.267 55 K HN 0.721 nan 8.250 nan 0.000 0.434 56 A N 3.704 126.201 122.820 -0.538 0.000 2.785 56 A HA 0.133 4.453 4.320 0.000 0.000 0.294 56 A C -0.218 177.233 177.584 -0.222 0.000 1.597 56 A CA 0.646 52.505 52.037 -0.296 0.000 1.283 56 A CB -0.417 18.550 19.000 -0.054 0.000 1.088 56 A HN 0.649 nan 8.150 nan 0.000 0.568 57 K N 1.411 121.654 120.400 -0.261 0.000 2.536 57 K HA 0.336 4.656 4.320 0.000 0.000 0.269 57 K C -0.681 175.791 176.600 -0.214 0.000 0.965 57 K CA -0.680 55.487 56.287 -0.200 0.000 0.860 57 K CB 1.298 33.675 32.500 -0.204 0.000 1.423 57 K HN 0.691 nan 8.250 nan 0.000 0.438 58 Q N 0.398 120.063 119.800 -0.225 0.000 2.337 58 Q HA 0.234 4.574 4.340 0.000 0.000 0.270 58 Q C 0.601 176.320 176.000 -0.468 0.000 1.002 58 Q CA 1.094 56.687 55.803 -0.351 0.000 0.888 58 Q CB 0.784 29.260 28.738 -0.436 0.000 1.222 58 Q HN 0.944 nan 8.270 nan 0.000 0.400 59 G N 2.246 110.780 108.800 -0.443 0.000 2.175 59 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 59 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 59 G C 0.050 174.818 174.900 -0.219 0.000 0.982 59 G CA -0.398 44.503 45.100 -0.331 0.000 0.641 59 G HN 0.555 nan 8.290 nan 0.000 0.527 60 I N 1.044 121.487 120.570 -0.212 0.000 2.339 60 I HA 0.551 4.721 4.170 0.000 0.000 0.290 60 I C -0.258 175.784 176.117 -0.124 0.000 0.994 60 I CA -0.960 60.235 61.300 -0.175 0.000 1.191 60 I CB 1.264 39.126 38.000 -0.230 0.000 1.343 60 I HN -0.072 nan 8.210 nan 0.000 0.458 61 I N 7.017 127.507 120.570 -0.135 0.000 2.530 61 I HA 0.466 4.636 4.170 0.000 0.000 0.297 61 I C -0.250 175.788 176.117 -0.131 0.000 1.011 61 I CA -0.683 60.519 61.300 -0.164 0.000 1.107 61 I CB 2.114 39.905 38.000 -0.348 0.000 1.285 61 I HN 0.109 nan 8.210 nan 0.000 0.436 62 V N 5.661 125.518 119.914 -0.096 0.000 2.680 62 V HA 0.787 4.907 4.120 0.000 0.000 0.309 62 V C -0.716 175.308 176.094 -0.117 0.000 1.052 62 V CA -0.704 61.542 62.300 -0.089 0.000 0.908 62 V CB 2.260 34.059 31.823 -0.041 0.000 1.001 62 V HN 0.450 nan 8.190 nan 0.000 0.431 63 V N 3.474 123.314 119.914 -0.124 0.000 2.891 63 V HA 0.525 4.645 4.120 0.000 0.000 0.304 63 V C -0.444 175.588 176.094 -0.103 0.000 1.171 63 V CA -0.873 61.390 62.300 -0.061 0.000 0.943 63 V CB 2.183 34.041 31.823 0.059 0.000 1.037 63 V HN 0.892 nan 8.190 nan 0.000 0.427 64 R N 2.185 122.613 120.500 -0.120 0.000 2.312 64 R HA 0.800 5.140 4.340 0.000 0.000 0.311 64 R C -1.531 174.731 176.300 -0.063 0.000 1.004 64 R CA -0.270 55.718 56.100 -0.187 0.000 0.902 64 R CB 1.644 31.700 30.300 -0.406 0.000 1.073 64 R HN 0.575 nan 8.270 nan 0.000 0.457 65 V N 3.193 123.109 119.914 0.003 0.000 2.604 65 V HA 0.587 4.707 4.120 0.000 0.000 0.305 65 V C -0.388 175.783 176.094 0.130 0.000 1.043 65 V CA -0.915 61.424 62.300 0.065 0.000 0.888 65 V CB 1.708 33.553 31.823 0.035 0.000 0.995 65 V HN 0.951 nan 8.190 nan 0.000 0.429 66 A N 5.999 128.885 122.820 0.110 0.000 2.292 66 A HA 0.899 5.219 4.320 0.000 0.000 0.319 66 A C -0.793 176.758 177.584 -0.055 0.000 1.206 66 A CA -0.425 51.590 52.037 -0.036 0.000 0.835 66 A CB 0.515 19.576 19.000 0.101 0.000 1.164 66 A HN 0.603 nan 8.150 nan 0.000 0.505 67 I N 2.559 123.050 120.570 -0.132 0.000 2.686 67 I HA 0.387 4.557 4.170 0.000 0.000 0.295 67 I C 0.099 176.126 176.117 -0.150 0.000 1.114 67 I CA -0.788 60.455 61.300 -0.095 0.000 1.038 67 I CB 1.863 39.837 38.000 -0.045 0.000 1.238 67 I HN 0.935 nan 8.210 nan 0.000 0.420 68 R N 4.699 125.114 120.500 -0.141 0.000 2.590 68 R HA 0.269 4.609 4.340 0.000 0.000 0.274 68 R C -0.629 175.606 176.300 -0.108 0.000 1.061 68 R CA -0.082 55.918 56.100 -0.167 0.000 1.081 68 R CB 0.564 30.780 30.300 -0.139 0.000 0.984 68 R HN 0.551 nan 8.270 nan 0.000 0.448 69 K N 1.029 121.365 120.400 -0.107 0.000 2.102 69 K HA 0.506 4.826 4.320 0.000 0.000 0.244 69 K C 0.115 176.691 176.600 -0.040 0.000 1.021 69 K CA 0.394 56.648 56.287 -0.054 0.000 0.913 69 K CB 0.516 32.991 32.500 -0.040 0.000 1.062 69 K HN 0.943 nan 8.250 nan 0.000 0.485 70 G N 0.108 108.898 108.800 -0.017 0.000 2.655 70 G HA2 -0.198 3.762 3.960 0.000 0.000 0.680 70 G HA3 -0.198 3.762 3.960 0.000 0.000 0.680 70 G C -0.207 174.688 174.900 -0.008 0.000 1.302 70 G CA -0.396 44.697 45.100 -0.012 0.000 0.872 70 G HN 0.712 nan 8.290 nan 0.000 0.540 71 S N -0.896 114.802 115.700 -0.004 0.000 2.634 71 S HA 0.621 5.091 4.470 0.000 0.000 0.254 71 S C 1.169 175.767 174.600 -0.005 0.000 1.299 71 S CA 0.841 59.040 58.200 -0.001 0.000 0.974 71 S CB 1.095 64.296 63.200 0.003 0.000 1.001 71 S HN 2.398 nan 8.310 nan 0.000 0.584 72 S N -0.227 115.473 115.700 -0.000 0.000 2.549 72 S HA 0.175 4.645 4.470 0.000 0.000 0.286 72 S C -0.092 174.507 174.600 -0.002 0.000 1.314 72 S CA -0.459 57.741 58.200 -0.000 0.000 1.062 72 S CB -0.311 62.892 63.200 0.005 0.000 0.865 72 S HN 0.575 nan 8.310 nan 0.000 0.498 73 R N 3.253 123.750 120.500 -0.006 0.000 2.608 73 R HA 0.300 4.640 4.340 0.000 0.000 0.277 73 R C 0.196 176.495 176.300 -0.002 0.000 1.341 73 R CA 0.057 56.152 56.100 -0.008 0.000 1.199 73 R CB -0.061 30.230 30.300 -0.015 0.000 1.156 73 R HN 0.549 nan 8.270 nan 0.000 0.558 74 R N 0.958 121.459 120.500 0.003 0.000 2.514 74 R HA 0.393 4.733 4.340 0.000 0.000 0.301 74 R C -0.683 175.622 176.300 0.008 0.000 0.962 74 R CA -0.452 55.654 56.100 0.010 0.000 0.882 74 R CB 1.309 31.621 30.300 0.021 0.000 1.143 74 R HN 0.356 nan 8.270 nan 0.000 0.452 75 T N 3.735 118.294 114.554 0.009 0.000 2.869 75 T HA 0.187 4.537 4.350 0.000 0.000 0.295 75 T C 0.176 174.881 174.700 0.007 0.000 0.987 75 T CA -0.349 61.750 62.100 -0.002 0.000 1.109 75 T CB 0.818 69.683 68.868 -0.004 0.000 0.932 75 T HN 0.479 nan 8.240 nan 0.000 0.518 76 R N 2.140 122.620 120.500 -0.034 0.000 2.641 76 R HA 0.291 4.631 4.340 0.000 0.000 0.269 76 R C -0.001 176.239 176.300 -0.100 0.000 1.074 76 R CA -0.693 55.370 56.100 -0.063 0.000 1.133 76 R CB 0.214 30.395 30.300 -0.197 0.000 1.029 76 R HN 0.639 nan 8.270 nan 0.000 0.488 77 F N 2.458 122.406 119.950 -0.002 0.000 2.607 77 F HA 0.110 4.637 4.527 0.000 0.000 0.374 77 F C -0.010 175.789 175.800 -0.002 0.000 1.104 77 F CA -0.448 57.551 58.000 -0.002 0.000 1.296 77 F CB 0.365 39.364 39.000 -0.002 0.000 1.085 77 F HN 0.489 nan 8.300 nan 0.000 0.584 78 N N 2.343 121.087 118.700 0.073 0.000 2.214 78 N HA 0.180 4.920 4.740 0.000 0.000 0.214 78 N C -0.687 174.880 175.510 0.096 0.000 1.132 78 N CA -0.083 52.971 53.050 0.008 0.000 0.856 78 N CB 0.269 38.754 38.487 -0.002 0.000 1.020 78 N HN 0.528 nan 8.380 nan 0.000 0.509 79 K N -1.283 119.254 120.400 0.229 0.000 2.428 79 K HA 0.438 4.758 4.320 0.000 0.000 0.279 79 K C -0.150 176.587 176.600 0.228 0.000 1.041 79 K CA -0.988 55.404 56.287 0.174 0.000 0.887 79 K CB 0.627 33.188 32.500 0.100 0.000 1.535 79 K HN -0.045 nan 8.250 nan 0.000 0.417 80 G N 0.949 109.813 108.800 0.106 0.000 2.414 80 G HA2 0.254 4.214 3.960 0.000 0.000 0.236 80 G HA3 0.254 4.214 3.960 0.000 0.000 0.236 80 G C -0.445 174.410 174.900 -0.074 0.000 1.293 80 G CA 0.362 45.481 45.100 0.032 0.000 0.869 80 G HN 0.241 nan 8.290 nan 0.000 0.556 81 R N -0.383 119.981 120.500 -0.226 0.000 2.566 81 R HA 0.297 4.637 4.340 0.000 0.000 0.271 81 R C 0.059 176.187 176.300 -0.287 0.000 1.071 81 R CA -0.862 55.036 56.100 -0.337 0.000 0.915 81 R CB 1.304 31.180 30.300 -0.707 0.000 1.228 81 R HN 0.835 nan 8.270 nan 0.000 0.449 82 R N 1.238 121.623 120.500 -0.191 0.000 2.539 82 R HA 0.223 4.563 4.340 0.000 0.000 0.275 82 R C 0.718 176.923 176.300 -0.159 0.000 1.077 82 R CA 0.281 56.298 56.100 -0.138 0.000 1.097 82 R CB 0.845 31.092 30.300 -0.089 0.000 1.018 82 R HN 0.811 nan 8.270 nan 0.000 0.483 83 S N 1.752 117.383 115.700 -0.115 0.000 2.408 83 S HA -0.303 4.167 4.470 0.000 0.000 0.241 83 S C 1.661 176.210 174.600 -0.085 0.000 1.080 83 S CA 1.485 59.630 58.200 -0.092 0.000 1.109 83 S CB -0.376 62.795 63.200 -0.048 0.000 0.966 83 S HN 0.721 nan 8.310 nan 0.000 0.449 84 K N 0.983 121.341 120.400 -0.071 0.000 2.160 84 K HA -0.030 4.290 4.320 0.000 0.000 0.206 84 K C 1.652 178.212 176.600 -0.066 0.000 1.047 84 K CA 1.099 57.354 56.287 -0.054 0.000 0.930 84 K CB -0.212 32.261 32.500 -0.045 0.000 0.720 84 K HN 0.400 nan 8.250 nan 0.000 0.450 85 R N -0.482 119.952 120.500 -0.110 0.000 2.359 85 R HA 0.194 4.534 4.340 0.000 0.000 0.231 85 R C 1.456 177.647 176.300 -0.182 0.000 0.913 85 R CA 0.026 56.054 56.100 -0.121 0.000 1.075 85 R CB -0.039 30.186 30.300 -0.126 0.000 1.087 85 R HN 0.223 nan 8.270 nan 0.000 0.515 86 M N 0.745 120.218 119.600 -0.212 0.000 2.563 86 M HA 0.158 4.638 4.480 0.000 0.000 0.231 86 M C 0.059 176.443 176.300 0.140 0.000 1.136 86 M CA 0.167 55.347 55.300 -0.200 0.000 1.026 86 M CB -0.100 32.378 32.600 -0.203 0.000 1.597 86 M HN -0.001 nan 8.290 nan 0.000 0.495 87 M N -1.229 118.410 119.600 0.065 0.000 2.252 87 M HA 0.093 4.573 4.480 0.000 0.000 0.333 87 M C 0.537 176.896 176.300 0.098 0.000 1.111 87 M CA 0.146 55.490 55.300 0.073 0.000 1.140 87 M CB 0.394 33.014 32.600 0.033 0.000 1.538 87 M HN -0.116 nan 8.290 nan 0.000 0.448 88 V N -0.101 119.857 119.914 0.073 0.000 3.837 88 V HA -0.030 4.090 4.120 0.000 0.000 0.182 88 V C 1.614 177.729 176.094 0.034 0.000 1.356 88 V CA 0.136 62.471 62.300 0.058 0.000 1.260 88 V CB -0.125 31.731 31.823 0.055 0.000 1.287 88 V HN 0.885 nan 8.190 nan 0.000 0.572 89 N N 1.297 120.014 118.700 0.029 0.000 2.104 89 N HA -0.145 4.595 4.740 0.000 0.000 0.190 89 N C 1.686 177.206 175.510 0.016 0.000 1.024 89 N CA 1.490 54.552 53.050 0.019 0.000 0.853 89 N CB -0.176 38.322 38.487 0.017 0.000 1.008 89 N HN 0.430 nan 8.380 nan 0.000 0.424 90 R N 0.168 120.680 120.500 0.019 0.000 2.297 90 R HA 0.269 4.609 4.340 0.000 0.000 0.197 90 R C 0.394 176.703 176.300 0.014 0.000 0.943 90 R CA -0.116 55.993 56.100 0.015 0.000 1.038 90 R CB 0.235 30.544 30.300 0.015 0.000 0.957 90 R HN 0.172 nan 8.270 nan 0.000 0.484 91 I N 1.985 122.565 120.570 0.017 0.000 2.556 91 I HA -0.015 4.155 4.170 0.000 0.000 0.284 91 I C 0.668 176.792 176.117 0.012 0.000 1.114 91 I CA 0.371 61.680 61.300 0.015 0.000 1.418 91 I CB 0.936 38.947 38.000 0.020 0.000 1.394 91 I HN 0.098 nan 8.210 nan 0.000 0.552 92 T N 3.906 118.466 114.554 0.010 0.000 2.924 92 T HA 0.548 4.898 4.350 0.000 0.000 0.291 92 T C -0.142 174.562 174.700 0.007 0.000 1.045 92 T CA -1.246 60.859 62.100 0.008 0.000 1.015 92 T CB 1.644 70.517 68.868 0.008 0.000 1.103 92 T HN 0.394 nan 8.240 nan 0.000 0.496 93 R N 1.190 121.693 120.500 0.005 0.000 2.582 93 R HA 0.319 4.659 4.340 0.000 0.000 0.271 93 R C 0.766 177.068 176.300 0.004 0.000 1.078 93 R CA -0.619 55.483 56.100 0.004 0.000 1.127 93 R CB 0.784 31.085 30.300 0.001 0.000 1.038 93 R HN 0.759 nan 8.270 nan 0.000 0.500 94 K N 0.898 121.300 120.400 0.005 0.000 2.486 94 K HA -0.015 4.305 4.320 0.000 0.000 0.194 94 K C 0.540 177.141 176.600 0.002 0.000 1.033 94 K CA 0.694 56.984 56.287 0.004 0.000 1.004 94 K CB 0.245 32.748 32.500 0.006 0.000 0.798 94 K HN 0.278 nan 8.250 nan 0.000 0.495 95 K N 2.566 122.966 120.400 -0.001 0.000 2.235 95 K HA 0.063 4.383 4.320 0.000 0.000 0.266 95 K C -0.531 176.061 176.600 -0.014 0.000 0.980 95 K CA -0.675 55.607 56.287 -0.008 0.000 0.849 95 K CB 0.731 33.227 32.500 -0.006 0.000 1.098 95 K HN 0.021 nan 8.250 nan 0.000 0.445 96 N N 4.235 122.924 118.700 -0.019 0.000 2.444 96 N HA -0.027 4.713 4.740 0.000 0.000 0.255 96 N C 1.145 176.626 175.510 -0.048 0.000 1.255 96 N CA 0.033 53.071 53.050 -0.020 0.000 0.933 96 N CB 0.472 38.953 38.487 -0.010 0.000 1.143 96 N HN 0.575 nan 8.380 nan 0.000 0.453 97 I N -0.276 120.271 120.570 -0.039 0.000 2.264 97 I HA -0.331 3.839 4.170 0.000 0.000 0.248 97 I C 2.598 178.590 176.117 -0.209 0.000 1.111 97 I CA 1.481 62.741 61.300 -0.066 0.000 1.382 97 I CB -0.324 37.681 38.000 0.009 0.000 1.060 97 I HN 0.676 nan 8.210 nan 0.000 0.418 98 Q N 1.092 120.707 119.800 -0.308 0.000 2.135 98 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 98 Q C 2.276 178.061 176.000 -0.359 0.000 0.981 98 Q CA 1.697 57.113 55.803 -0.645 0.000 0.856 98 Q CB -0.021 28.489 28.738 -0.380 0.000 0.902 98 Q HN 0.315 nan 8.270 nan 0.000 0.425 99 R N -0.186 120.197 120.500 -0.196 0.000 2.119 99 R HA 0.043 4.383 4.340 0.000 0.000 0.222 99 R C 2.033 178.258 176.300 -0.125 0.000 1.088 99 R CA 0.926 56.944 56.100 -0.138 0.000 0.984 99 R CB -0.011 30.238 30.300 -0.085 0.000 0.884 99 R HN 0.355 nan 8.270 nan 0.000 0.447 100 I N 0.026 120.528 120.570 -0.114 0.000 2.252 100 I HA -0.198 3.972 4.170 0.000 0.000 0.245 100 I C 2.363 178.429 176.117 -0.085 0.000 1.102 100 I CA 1.125 62.380 61.300 -0.074 0.000 1.385 100 I CB -0.417 37.550 38.000 -0.055 0.000 1.064 100 I HN 0.238 nan 8.210 nan 0.000 0.414 101 A N 0.865 123.602 122.820 -0.139 0.000 1.883 101 A HA -0.246 4.074 4.320 0.000 0.000 0.217 101 A C 2.214 179.737 177.584 -0.103 0.000 1.186 101 A CA 1.849 53.815 52.037 -0.118 0.000 0.624 101 A CB -0.660 18.226 19.000 -0.190 0.000 0.822 101 A HN 0.462 nan 8.150 nan 0.000 0.444 102 E N -0.380 119.733 120.200 -0.146 0.000 2.085 102 E HA -0.234 4.116 4.350 0.000 0.000 0.194 102 E C 2.035 178.554 176.600 -0.136 0.000 0.994 102 E CA 1.441 57.760 56.400 -0.135 0.000 0.801 102 E CB -0.254 29.353 29.700 -0.155 0.000 0.743 102 E HN 0.749 nan 8.360 nan 0.000 0.453 103 E N 0.622 120.736 120.200 -0.143 0.000 2.077 103 E HA -0.162 4.188 4.350 0.000 0.000 0.193 103 E C 2.212 178.833 176.600 0.035 0.000 0.989 103 E CA 0.736 57.057 56.400 -0.131 0.000 0.800 103 E CB -0.022 29.664 29.700 -0.024 0.000 0.746 103 E HN 0.155 nan 8.360 nan 0.000 0.452 104 R N 0.428 120.946 120.500 0.031 0.000 2.081 104 R HA -0.129 4.211 4.340 0.000 0.000 0.235 104 R C 2.390 178.730 176.300 0.066 0.000 1.131 104 R CA 1.128 57.260 56.100 0.053 0.000 0.960 104 R CB -0.339 29.975 30.300 0.023 0.000 0.856 104 R HN 0.105 nan 8.270 nan 0.000 0.436 105 A N 1.742 124.602 122.820 0.068 0.000 1.851 105 A HA -0.256 4.064 4.320 0.000 0.000 0.216 105 A C 2.023 179.756 177.584 0.249 0.000 1.195 105 A CA 1.704 53.837 52.037 0.160 0.000 0.622 105 A CB -0.876 18.192 19.000 0.114 0.000 0.831 105 A HN 0.350 nan 8.150 nan 0.000 0.444 106 N N -0.064 118.723 118.700 0.145 0.000 2.094 106 N HA -0.205 4.535 4.740 0.000 0.000 0.191 106 N C 1.918 177.589 175.510 0.268 0.000 1.023 106 N CA 1.732 54.888 53.050 0.177 0.000 0.857 106 N CB -0.310 38.163 38.487 -0.023 0.000 1.013 106 N HN 0.535 nan 8.380 nan 0.000 0.426 107 R N 0.186 120.845 120.500 0.266 0.000 2.120 107 R HA -0.031 4.309 4.340 0.000 0.000 0.234 107 R C 1.898 178.225 176.300 0.046 0.000 1.123 107 R CA 0.904 57.122 56.100 0.196 0.000 0.975 107 R CB 0.033 30.428 30.300 0.159 0.000 0.866 107 R HN 0.147 nan 8.270 nan 0.000 0.446 108 K N 0.020 120.393 120.400 -0.044 0.000 2.211 108 K HA -0.070 4.250 4.320 0.000 0.000 0.203 108 K C 0.563 176.864 176.600 -0.498 0.000 1.050 108 K CA 1.076 57.160 56.287 -0.338 0.000 0.945 108 K CB 0.022 32.184 32.500 -0.562 0.000 0.732 108 K HN 0.154 nan 8.250 nan 0.000 0.451 109 F N 2.063 122.035 119.950 0.037 0.000 2.532 109 F HA 0.226 4.753 4.527 0.000 0.000 0.313 109 F C -1.460 174.367 175.800 0.045 0.000 1.301 109 F CA -2.279 55.739 58.000 0.030 0.000 1.154 109 F CB 0.913 39.923 39.000 0.016 0.000 1.335 109 F HN -0.092 nan 8.300 nan 0.000 0.542 110 P HA -0.294 nan 4.420 nan 0.000 0.219 110 P C 0.981 178.355 177.300 0.124 0.000 1.151 110 P CA 1.800 64.975 63.100 0.125 0.000 0.850 110 P CB 0.171 31.908 31.700 0.061 0.000 0.784 111 N N -0.535 118.239 118.700 0.124 0.000 2.424 111 N HA -0.011 4.729 4.740 0.000 0.000 0.178 111 N C 0.957 176.514 175.510 0.079 0.000 1.060 111 N CA 0.255 53.359 53.050 0.091 0.000 0.901 111 N CB -0.659 37.875 38.487 0.077 0.000 0.979 111 N HN 0.224 nan 8.380 nan 0.000 0.451 112 L N 0.509 121.793 121.223 0.101 0.000 2.454 112 L HA 0.428 4.768 4.340 0.000 0.000 0.256 112 L C 0.451 177.344 176.870 0.038 0.000 1.136 112 L CA -0.754 54.108 54.840 0.036 0.000 0.804 112 L CB 0.630 42.680 42.059 -0.015 0.000 1.181 112 L HN -0.093 nan 8.230 nan 0.000 0.469 113 R N -0.157 120.330 120.500 -0.022 0.000 2.621 113 R HA 0.476 4.816 4.340 0.000 0.000 0.292 113 R C -1.310 174.953 176.300 -0.062 0.000 0.969 113 R CA -0.897 55.189 56.100 -0.023 0.000 0.887 113 R CB 2.347 32.623 30.300 -0.038 0.000 1.180 113 R HN 0.257 nan 8.270 nan 0.000 0.450 114 V N 4.534 124.416 119.914 -0.052 0.000 2.521 114 V HA -0.041 4.079 4.120 0.000 0.000 0.286 114 V C 1.198 177.274 176.094 -0.030 0.000 1.034 114 V CA 0.178 62.441 62.300 -0.061 0.000 1.045 114 V CB 0.995 32.767 31.823 -0.085 0.000 0.974 114 V HN 0.668 nan 8.190 nan 0.000 0.480 115 L N 4.105 125.312 121.223 -0.027 0.000 2.221 115 L HA 0.355 4.695 4.340 0.000 0.000 0.202 115 L C 0.677 177.587 176.870 0.067 0.000 1.074 115 L CA 1.524 56.381 54.840 0.029 0.000 0.795 115 L CB 0.246 42.308 42.059 0.005 0.000 0.960 115 L HN 0.848 nan 8.230 nan 0.000 0.458 116 N N -1.226 117.493 118.700 0.032 0.000 3.514 116 N HA 0.174 4.914 4.740 0.000 0.000 0.268 116 N C -1.537 173.981 175.510 0.013 0.000 1.391 116 N CA 0.496 53.571 53.050 0.042 0.000 0.821 116 N CB 1.283 39.819 38.487 0.081 0.000 1.563 116 N HN 0.150 nan 8.380 nan 0.000 0.426 117 S N -0.549 115.170 115.700 0.032 0.000 2.611 117 S HA 0.785 5.255 4.470 0.000 0.000 0.268 117 S C -1.925 172.715 174.600 0.067 0.000 1.156 117 S CA -0.703 57.469 58.200 -0.046 0.000 0.817 117 S CB 1.673 64.811 63.200 -0.102 0.000 1.122 117 S HN 0.721 nan 8.310 nan 0.000 0.466 118 Y N -1.361 118.961 120.300 0.036 0.000 2.609 118 Y HA 0.822 5.372 4.550 0.000 0.000 0.336 118 Y C -0.392 175.542 175.900 0.056 0.000 1.129 118 Y CA -0.819 57.303 58.100 0.037 0.000 1.040 118 Y CB 0.907 39.325 38.460 -0.070 0.000 1.310 118 Y HN 0.903 nan 8.280 nan 0.000 0.460 119 S N 0.604 116.422 115.700 0.197 0.000 2.565 119 S HA 0.493 4.963 4.470 0.000 0.000 0.274 119 S C 0.013 174.607 174.600 -0.010 0.000 1.309 119 S CA 0.061 58.199 58.200 -0.104 0.000 1.043 119 S CB 0.623 63.775 63.200 -0.082 0.000 0.939 119 S HN 1.445 nan 8.310 nan 0.000 0.504 120 V N 1.500 121.403 119.914 -0.017 0.000 2.909 120 V HA 0.730 4.850 4.120 0.000 0.000 0.362 120 V C 0.740 177.162 176.094 0.546 0.000 1.356 120 V CA 0.113 62.498 62.300 0.141 0.000 1.195 120 V CB -0.901 30.989 31.823 0.112 0.000 1.256 120 V HN 1.454 nan 8.190 nan 0.000 0.567 121 G N 0.922 109.994 108.800 0.454 0.000 2.631 121 G HA2 0.117 4.077 3.960 0.000 0.000 0.504 121 G HA3 0.117 4.077 3.960 0.000 0.000 0.504 121 G C -0.671 174.541 174.900 0.519 0.000 1.306 121 G CA -0.017 45.380 45.100 0.495 0.000 0.897 121 G HN 1.585 nan 8.290 nan 0.000 0.520 122 E N -0.715 119.782 120.200 0.494 0.000 2.401 122 E HA 0.605 4.955 4.350 0.000 0.000 0.280 122 E C -0.710 176.138 176.600 0.413 0.000 1.039 122 E CA -0.262 56.398 56.400 0.433 0.000 0.814 122 E CB 1.760 31.571 29.700 0.184 0.000 1.275 122 E HN 0.777 nan 8.360 nan 0.000 0.448 123 D N 1.072 121.693 120.400 0.367 0.000 2.577 123 D HA 0.319 4.959 4.640 0.000 0.000 0.248 123 D C 1.324 177.728 176.300 0.173 0.000 1.181 123 D CA 0.074 54.257 54.000 0.305 0.000 1.083 123 D CB -0.487 40.550 40.800 0.395 0.000 1.198 123 D HN 0.526 nan 8.370 nan 0.000 0.626 124 G N -1.203 107.690 108.800 0.154 0.000 2.432 124 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 124 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 124 G C 1.296 176.225 174.900 0.049 0.000 1.135 124 G CA 1.181 46.337 45.100 0.094 0.000 0.767 124 G HN 0.623 nan 8.290 nan 0.000 0.550 125 R N -1.471 119.050 120.500 0.035 0.000 2.544 125 R HA 0.317 4.657 4.340 0.000 0.000 0.303 125 R C -0.033 176.146 176.300 -0.201 0.000 0.939 125 R CA -0.394 55.658 56.100 -0.080 0.000 1.102 125 R CB 0.136 30.361 30.300 -0.125 0.000 1.440 125 R HN 0.361 nan 8.270 nan 0.000 0.532 126 H N 0.833 119.732 119.070 -0.285 0.000 2.630 126 H HA 0.563 5.119 4.556 0.000 0.000 0.343 126 H C -0.925 174.075 175.328 -0.546 0.000 1.232 126 H CA -0.530 55.165 56.048 -0.590 0.000 1.294 126 H CB 1.446 30.395 29.762 -1.354 0.000 1.746 126 H HN -0.154 nan 8.280 nan 0.000 0.593 127 K N 1.073 121.207 120.400 -0.444 0.000 2.553 127 K HA 0.175 4.495 4.320 0.000 0.000 0.250 127 K C -1.577 174.891 176.600 -0.221 0.000 0.953 127 K CA -0.619 55.554 56.287 -0.190 0.000 0.800 127 K CB 1.922 34.429 32.500 0.011 0.000 1.243 127 K HN 0.455 nan 8.250 nan 0.000 0.435 128 W N 2.148 123.448 121.300 -0.000 0.000 2.632 128 W HA 0.337 4.997 4.660 -0.000 0.000 0.328 128 W C -0.150 176.194 176.519 -0.291 0.000 1.044 128 W CA -0.510 56.781 57.345 -0.091 0.000 1.225 128 W CB 1.720 31.073 29.460 -0.179 0.000 1.396 128 W HN 0.617 nan 8.180 nan 0.000 0.499 129 H N 0.280 119.371 119.070 0.035 0.000 2.806 129 H HA 0.242 4.798 4.556 0.000 0.000 0.367 129 H C -0.921 174.239 175.328 -0.280 0.000 1.136 129 H CA -0.686 55.287 56.048 -0.125 0.000 1.178 129 H CB 2.315 32.010 29.762 -0.111 0.000 1.718 129 H HN 0.231 nan 8.280 nan 0.000 0.540 130 E N 1.753 121.680 120.200 -0.455 0.000 2.174 130 E HA 0.412 4.762 4.350 0.000 0.000 0.282 130 E C -0.816 175.457 176.600 -0.546 0.000 0.992 130 E CA -0.676 55.386 56.400 -0.563 0.000 0.803 130 E CB 1.458 30.706 29.700 -0.754 0.000 1.090 130 E HN 0.210 nan 8.360 nan 0.000 0.396 131 V N 5.200 124.943 119.914 -0.286 0.000 2.483 131 V HA 0.354 4.474 4.120 0.000 0.000 0.295 131 V C 0.013 176.015 176.094 -0.154 0.000 1.035 131 V CA -0.670 61.513 62.300 -0.195 0.000 0.896 131 V CB 1.389 33.143 31.823 -0.115 0.000 0.986 131 V HN 0.593 nan 8.190 nan 0.000 0.447 132 I N 5.716 126.229 120.570 -0.094 0.000 2.315 132 I HA 0.417 4.587 4.170 0.000 0.000 0.291 132 I C -0.665 175.406 176.117 -0.077 0.000 1.006 132 I CA -0.165 61.111 61.300 -0.039 0.000 1.265 132 I CB 1.139 39.175 38.000 0.060 0.000 1.387 132 I HN 0.370 nan 8.210 nan 0.000 0.475 133 L N 7.220 128.362 121.223 -0.135 0.000 2.319 133 L HA 0.613 4.953 4.340 0.000 0.000 0.267 133 L C -0.478 176.294 176.870 -0.163 0.000 1.011 133 L CA -0.586 54.155 54.840 -0.166 0.000 0.818 133 L CB 1.724 43.624 42.059 -0.266 0.000 1.316 133 L HN 0.326 nan 8.230 nan 0.000 0.432 134 I N 0.515 120.991 120.570 -0.157 0.000 2.582 134 I HA 0.245 4.415 4.170 0.000 0.000 0.292 134 I C -0.881 175.155 176.117 -0.136 0.000 1.066 134 I CA -0.480 60.720 61.300 -0.167 0.000 1.053 134 I CB 1.914 39.784 38.000 -0.216 0.000 1.241 134 I HN 0.549 nan 8.210 nan 0.000 0.421 135 D N 8.274 128.604 120.400 -0.117 0.000 2.393 135 D HA 0.219 4.859 4.640 0.000 0.000 0.232 135 D C -1.545 174.725 176.300 -0.050 0.000 1.192 135 D CA -1.866 52.100 54.000 -0.056 0.000 0.882 135 D CB 1.481 42.272 40.800 -0.016 0.000 1.038 135 D HN 0.236 nan 8.370 nan 0.000 0.499 136 P HA -0.027 nan 4.420 nan 0.000 0.234 136 P C 0.115 177.398 177.300 -0.028 0.000 1.167 136 P CA 0.546 63.604 63.100 -0.070 0.000 0.763 136 P CB 0.648 32.307 31.700 -0.068 0.000 0.835 137 D N -2.348 118.054 120.400 0.003 0.000 2.407 137 D HA -0.005 4.635 4.640 0.000 0.000 0.208 137 D C 0.497 176.804 176.300 0.013 0.000 1.083 137 D CA 0.126 54.130 54.000 0.005 0.000 0.844 137 D CB -0.027 40.777 40.800 0.007 0.000 0.967 137 D HN 0.286 nan 8.370 nan 0.000 0.506 138 H N 2.824 121.865 119.070 -0.047 0.000 2.668 138 H HA 0.159 4.715 4.556 0.000 0.000 0.303 138 H C -2.207 173.092 175.328 -0.049 0.000 1.074 138 H CA -1.589 54.432 56.048 -0.044 0.000 1.406 138 H CB 1.312 31.044 29.762 -0.050 0.000 1.442 138 H HN -0.074 nan 8.280 nan 0.000 0.482 139 P HA 0.035 nan 4.420 nan 0.000 0.271 139 P C 0.336 177.751 177.300 0.191 0.000 1.244 139 P CA 1.344 64.447 63.100 0.005 0.000 0.793 139 P CB 1.065 32.720 31.700 -0.075 0.000 0.984 140 A N 0.008 122.887 122.820 0.099 0.000 3.558 140 A HA -0.207 4.113 4.320 0.000 0.000 0.227 140 A C 1.366 178.958 177.584 0.012 0.000 0.781 140 A CA 1.116 53.202 52.037 0.081 0.000 1.717 140 A CB -2.674 16.416 19.000 0.150 0.000 0.951 140 A HN 0.448 nan 8.150 nan 0.000 0.682 141 I N -1.183 119.398 120.570 0.019 0.000 3.565 141 I HA 0.048 4.218 4.170 0.000 0.000 0.287 141 I C 2.085 178.169 176.117 -0.056 0.000 1.193 141 I CA 0.852 62.119 61.300 -0.056 0.000 1.402 141 I CB -0.128 37.823 38.000 -0.082 0.000 1.284 141 I HN 0.282 nan 8.210 nan 0.000 0.454 142 K N 0.592 120.978 120.400 -0.023 0.000 2.209 142 K HA -0.056 4.264 4.320 0.000 0.000 0.204 142 K C 1.629 178.217 176.600 -0.020 0.000 1.048 142 K CA 1.293 57.563 56.287 -0.029 0.000 0.940 142 K CB -0.034 32.455 32.500 -0.018 0.000 0.729 142 K HN 0.127 nan 8.250 nan 0.000 0.451 143 S N 0.587 116.281 115.700 -0.011 0.000 2.556 143 S HA -0.004 4.466 4.470 0.000 0.000 0.216 143 S C -0.024 174.571 174.600 -0.008 0.000 0.970 143 S CA -0.179 58.018 58.200 -0.005 0.000 0.912 143 S CB 0.133 63.333 63.200 0.000 0.000 0.790 143 S HN 0.212 nan 8.310 nan 0.000 0.504 144 D N 2.208 122.595 120.400 -0.021 0.000 2.380 144 D HA 0.087 4.727 4.640 0.000 0.000 0.230 144 D C 0.068 176.367 176.300 -0.003 0.000 1.154 144 D CA -0.184 53.803 54.000 -0.022 0.000 0.859 144 D CB 0.654 41.424 40.800 -0.050 0.000 1.045 144 D HN -0.023 nan 8.370 nan 0.000 0.495 145 D N 2.695 123.105 120.400 0.017 0.000 2.389 145 D HA -0.137 4.503 4.640 0.000 0.000 0.221 145 D C 1.041 177.389 176.300 0.079 0.000 0.974 145 D CA 0.929 54.955 54.000 0.043 0.000 0.923 145 D CB 0.498 41.319 40.800 0.034 0.000 0.892 145 D HN 0.660 nan 8.370 nan 0.000 0.518 146 Q N -0.922 118.922 119.800 0.073 0.000 2.317 146 Q HA 0.223 4.563 4.340 0.000 0.000 0.220 146 Q C 1.741 177.866 176.000 0.208 0.000 0.873 146 Q CA 0.110 55.992 55.803 0.132 0.000 0.936 146 Q CB 1.141 29.925 28.738 0.075 0.000 1.105 146 Q HN 0.232 nan 8.270 nan 0.000 0.520 147 L N -0.178 121.058 121.223 0.022 0.000 2.948 147 L HA 0.105 4.445 4.340 0.000 0.000 0.259 147 L C 2.027 178.600 176.870 -0.496 0.000 1.136 147 L CA 0.340 55.017 54.840 -0.270 0.000 0.959 147 L CB 0.340 42.257 42.059 -0.236 0.000 1.370 147 L HN 0.091 nan 8.230 nan 0.000 0.552 148 S N 0.880 116.466 115.700 -0.190 0.000 2.440 148 S HA -0.220 4.250 4.470 0.000 0.000 0.240 148 S C 1.748 176.264 174.600 -0.139 0.000 1.014 148 S CA 1.156 59.268 58.200 -0.147 0.000 0.980 148 S CB -0.754 62.431 63.200 -0.025 0.000 0.775 148 S HN 0.695 nan 8.310 nan 0.000 0.499 149 W N 0.883 122.163 121.300 -0.032 0.000 2.421 149 W HA 0.149 4.809 4.660 0.000 0.000 0.270 149 W C 1.603 178.083 176.519 -0.066 0.000 1.233 149 W CA 0.094 57.424 57.345 -0.025 0.000 1.226 149 W CB -0.662 28.778 29.460 -0.034 0.000 1.121 149 W HN 0.360 nan 8.180 nan 0.000 0.579 150 I N 1.488 121.421 120.570 -1.061 0.000 3.428 150 I HA -0.111 4.059 4.170 0.000 0.000 0.286 150 I C 1.804 177.692 176.117 -0.382 0.000 1.287 150 I CA 0.597 61.249 61.300 -1.080 0.000 1.396 150 I CB 0.042 37.104 38.000 -1.563 0.000 1.062 150 I HN -0.199 nan 8.210 nan 0.000 0.471 151 S N 0.722 116.280 115.700 -0.236 0.000 2.496 151 S HA 0.133 4.603 4.470 0.000 0.000 0.224 151 S C 0.682 175.289 174.600 0.012 0.000 0.996 151 S CA -0.131 58.011 58.200 -0.097 0.000 0.927 151 S CB -0.075 63.075 63.200 -0.084 0.000 0.774 151 S HN 0.307 nan 8.310 nan 0.000 0.524 152 R N 1.814 122.365 120.500 0.086 0.000 2.640 152 R HA 0.058 4.398 4.340 0.000 0.000 0.270 152 R C 1.200 177.577 176.300 0.129 0.000 1.024 152 R CA 0.249 56.428 56.100 0.132 0.000 1.085 152 R CB -0.588 29.840 30.300 0.214 0.000 0.963 152 R HN 0.097 nan 8.270 nan 0.000 0.426 153 T N 2.669 117.272 114.554 0.081 0.000 2.803 153 T HA -0.141 4.209 4.350 0.000 0.000 0.269 153 T C 1.661 176.396 174.700 0.057 0.000 1.052 153 T CA 1.390 63.527 62.100 0.062 0.000 1.136 153 T CB -0.036 68.856 68.868 0.039 0.000 0.864 153 T HN 0.469 nan 8.240 nan 0.000 0.467 154 R N 0.145 120.671 120.500 0.043 0.000 2.293 154 R HA -0.033 4.307 4.340 0.000 0.000 0.219 154 R C 1.561 177.795 176.300 -0.109 0.000 1.091 154 R CA 0.763 56.842 56.100 -0.035 0.000 1.004 154 R CB -0.110 30.150 30.300 -0.067 0.000 0.865 154 R HN 0.465 nan 8.270 nan 0.000 0.469 155 H N 0.122 119.243 119.070 0.086 0.000 2.520 155 H HA 0.173 4.729 4.556 0.000 0.000 0.284 155 H C -0.078 175.296 175.328 0.076 0.000 1.037 155 H CA -0.067 56.041 56.048 0.100 0.000 1.168 155 H CB 0.312 30.154 29.762 0.132 0.000 1.497 155 H HN -0.013 nan 8.280 nan 0.000 0.547 156 R N 1.067 121.649 120.500 0.137 0.000 2.446 156 R HA 0.041 4.381 4.340 0.000 0.000 0.314 156 R C 0.488 176.878 176.300 0.151 0.000 1.003 156 R CA 0.009 56.182 56.100 0.122 0.000 1.018 156 R CB 0.335 30.685 30.300 0.084 0.000 0.945 156 R HN 0.271 nan 8.270 nan 0.000 0.419 157 L N 2.402 123.740 121.223 0.193 0.000 3.754 157 L HA -0.329 4.011 4.340 0.000 0.000 0.410 157 L C 1.473 178.468 176.870 0.209 0.000 1.230 157 L CA 0.316 55.338 54.840 0.303 0.000 0.901 157 L CB -1.373 40.922 42.059 0.394 0.000 1.982 157 L HN 0.772 nan 8.230 nan 0.000 0.822 158 R N 0.096 120.687 120.500 0.152 0.000 2.179 158 R HA -0.287 4.053 4.340 0.000 0.000 0.238 158 R C 2.130 178.439 176.300 0.015 0.000 1.119 158 R CA 2.461 58.644 56.100 0.138 0.000 0.915 158 R CB -1.167 29.257 30.300 0.206 0.000 0.870 158 R HN 0.723 nan 8.270 nan 0.000 0.432 159 T N 0.133 114.603 114.554 -0.139 0.000 2.649 159 T HA -0.231 4.119 4.350 0.000 0.000 0.268 159 T C 1.829 176.354 174.700 -0.292 0.000 1.036 159 T CA 1.915 63.836 62.100 -0.297 0.000 1.157 159 T CB -0.838 67.700 68.868 -0.551 0.000 0.861 159 T HN 0.273 nan 8.240 nan 0.000 0.445 160 F N 1.791 121.759 119.950 0.031 0.000 2.494 160 F HA 0.161 4.688 4.527 0.000 0.000 0.298 160 F C 2.636 178.447 175.800 0.018 0.000 1.106 160 F CA 0.457 58.468 58.000 0.020 0.000 1.452 160 F CB -0.342 38.669 39.000 0.019 0.000 1.085 160 F HN 0.073 nan 8.300 nan 0.000 0.569 161 R N -0.339 120.241 120.500 0.133 0.000 2.437 161 R HA 0.258 4.598 4.340 0.000 0.000 0.257 161 R C 1.297 177.625 176.300 0.047 0.000 0.927 161 R CA 0.482 56.636 56.100 0.090 0.000 1.078 161 R CB 0.593 30.942 30.300 0.082 0.000 1.161 161 R HN 0.235 nan 8.270 nan 0.000 0.529 162 G N 1.598 110.413 108.800 0.025 0.000 2.160 162 G HA2 -0.259 3.701 3.960 0.000 0.000 0.251 162 G HA3 -0.259 3.701 3.960 0.000 0.000 0.251 162 G C 0.566 175.477 174.900 0.018 0.000 1.008 162 G CA 0.023 45.128 45.100 0.009 0.000 0.724 162 G HN 0.288 nan 8.290 nan 0.000 0.514 163 L N 0.153 121.398 121.223 0.037 0.000 2.599 163 L HA 0.145 4.485 4.340 0.000 0.000 0.230 163 L C 1.786 178.700 176.870 0.074 0.000 1.141 163 L CA 0.523 55.403 54.840 0.067 0.000 0.877 163 L CB -0.272 41.858 42.059 0.118 0.000 1.009 163 L HN 0.283 nan 8.230 nan 0.000 0.447 164 T N -0.528 114.048 114.554 0.037 0.000 2.788 164 T HA 0.084 4.434 4.350 0.000 0.000 0.287 164 T C 1.453 176.163 174.700 0.016 0.000 1.007 164 T CA 0.328 62.444 62.100 0.026 0.000 1.005 164 T CB 1.439 70.296 68.868 -0.019 0.000 1.012 164 T HN 0.374 nan 8.240 nan 0.000 0.530 165 S N 2.211 117.922 115.700 0.018 0.000 2.444 165 S HA -0.240 4.230 4.470 0.000 0.000 0.225 165 S C 2.336 176.939 174.600 0.004 0.000 1.042 165 S CA 1.344 59.552 58.200 0.014 0.000 1.132 165 S CB -1.253 61.961 63.200 0.024 0.000 1.099 165 S HN 0.842 nan 8.310 nan 0.000 0.417 166 A N 2.012 124.830 122.820 -0.003 0.000 2.024 166 A HA 0.179 4.499 4.320 0.000 0.000 0.220 166 A C 2.329 179.903 177.584 -0.015 0.000 1.164 166 A CA 1.718 53.749 52.037 -0.011 0.000 0.643 166 A CB -1.786 17.195 19.000 -0.032 0.000 0.806 166 A HN 0.734 nan 8.150 nan 0.000 0.451 167 G N -0.314 108.475 108.800 -0.018 0.000 2.480 167 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 167 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 167 G C 1.753 176.650 174.900 -0.004 0.000 1.200 167 G CA 0.968 46.060 45.100 -0.014 0.000 0.782 167 G HN 0.551 nan 8.290 nan 0.000 0.554 168 R N -0.058 120.442 120.500 0.000 0.000 2.096 168 R HA 0.044 4.384 4.340 0.000 0.000 0.235 168 R C 2.878 179.179 176.300 0.000 0.000 1.127 168 R CA 1.083 57.184 56.100 0.001 0.000 0.968 168 R CB -0.178 30.122 30.300 -0.000 0.000 0.861 168 R HN 0.299 nan 8.270 nan 0.000 0.440 169 R N -0.373 120.128 120.500 0.001 0.000 2.066 169 R HA -0.122 4.218 4.340 0.000 0.000 0.232 169 R C 2.530 178.832 176.300 0.004 0.000 1.131 169 R CA 1.449 57.551 56.100 0.004 0.000 0.955 169 R CB -0.811 29.494 30.300 0.008 0.000 0.851 169 R HN 0.297 nan 8.270 nan 0.000 0.432 170 C N 1.242 120.543 119.300 0.001 0.000 2.409 170 C HA -0.028 4.433 4.460 0.000 0.000 0.284 170 C C 2.109 177.100 174.990 0.001 0.000 1.354 170 C CA 0.618 59.636 59.018 0.000 0.000 1.787 170 C CB -0.906 26.830 27.740 -0.006 0.000 1.900 170 C HN 0.324 nan 8.230 nan 0.000 0.520 171 R N -0.073 120.427 120.500 0.001 0.000 2.320 171 R HA 0.170 4.510 4.340 0.000 0.000 0.211 171 R C 1.631 177.932 176.300 0.002 0.000 0.931 171 R CA 0.703 56.804 56.100 0.002 0.000 1.071 171 R CB -0.283 30.019 30.300 0.003 0.000 1.025 171 R HN 0.676 nan 8.270 nan 0.000 0.495 172 G N 1.124 109.925 108.800 0.003 0.000 2.153 172 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 172 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 172 G C 0.494 175.394 174.900 0.001 0.000 0.994 172 G CA -0.056 45.045 45.100 0.003 0.000 0.698 172 G HN 0.330 nan 8.290 nan 0.000 0.521 173 L N -0.729 120.494 121.223 0.000 0.000 2.612 173 L HA 0.229 4.569 4.340 0.000 0.000 0.230 173 L C 2.774 179.642 176.870 -0.003 0.000 1.140 173 L CA 0.089 54.928 54.840 -0.002 0.000 0.896 173 L CB -0.207 41.850 42.059 -0.003 0.000 1.065 173 L HN 0.243 nan 8.230 nan 0.000 0.447 174 R N 0.545 121.044 120.500 -0.001 0.000 2.082 174 R HA -0.073 4.267 4.340 0.000 0.000 0.234 174 R C 1.231 177.529 176.300 -0.003 0.000 1.136 174 R CA 1.178 57.277 56.100 -0.001 0.000 0.935 174 R CB -0.576 29.725 30.300 0.002 0.000 0.842 174 R HN 0.362 nan 8.270 nan 0.000 0.430 175 G N -0.054 108.746 108.800 -0.001 0.000 2.432 175 G HA2 0.025 3.985 3.960 0.000 0.000 0.257 175 G HA3 0.025 3.985 3.960 0.000 0.000 0.257 175 G C 0.009 174.907 174.900 -0.003 0.000 1.238 175 G CA -0.404 44.695 45.100 -0.002 0.000 0.838 175 G HN 0.338 nan 8.290 nan 0.000 0.547 176 Q N 1.146 120.943 119.800 -0.004 0.000 2.356 176 Q HA 0.162 4.502 4.340 0.000 0.000 0.205 176 Q C 1.570 177.567 176.000 -0.004 0.000 0.901 176 Q CA 0.385 56.185 55.803 -0.005 0.000 0.938 176 Q CB 0.901 29.635 28.738 -0.007 0.000 1.081 176 Q HN 0.640 nan 8.270 nan 0.000 0.517 177 G N 0.794 109.592 108.800 -0.003 0.000 3.410 177 G HA2 0.132 4.092 3.960 0.000 0.000 0.189 177 G HA3 0.132 4.092 3.960 0.000 0.000 0.189 177 G C -0.671 174.228 174.900 -0.001 0.000 1.404 177 G CA -0.554 44.545 45.100 -0.002 0.000 0.898 177 G HN -0.040 nan 8.290 nan 0.000 0.650 178 K N 0.633 121.032 120.400 -0.001 0.000 2.511 178 K HA 0.291 4.611 4.320 0.000 0.000 0.280 178 K C 1.154 177.754 176.600 0.000 0.000 1.008 178 K CA 1.274 57.561 56.287 -0.000 0.000 1.050 178 K CB 0.027 32.527 32.500 0.000 0.000 0.889 178 K HN 1.087 nan 8.250 nan 0.000 0.484 179 G N 1.851 110.652 108.800 0.000 0.000 2.258 179 G HA2 -0.308 3.652 3.960 0.000 0.000 0.233 179 G HA3 -0.308 3.652 3.960 0.000 0.000 0.233 179 G C 0.394 175.294 174.900 0.001 0.000 1.006 179 G CA 0.441 45.541 45.100 0.001 0.000 0.620 179 G HN 0.769 nan 8.290 nan 0.000 0.511 180 S N 0.522 116.221 115.700 -0.000 0.000 2.602 180 S HA 0.472 4.942 4.470 0.000 0.000 0.246 180 S C 1.237 175.836 174.600 -0.001 0.000 1.009 180 S CA 0.838 59.037 58.200 -0.001 0.000 1.052 180 S CB 0.655 63.854 63.200 -0.001 0.000 0.778 180 S HN 0.427 nan 8.310 nan 0.000 0.455 181 E N 2.658 122.858 120.200 -0.001 0.000 2.051 181 E HA -0.047 4.303 4.350 0.000 0.000 0.192 181 E C 1.528 178.128 176.600 -0.001 0.000 0.991 181 E CA 1.102 57.502 56.400 -0.001 0.000 0.799 181 E CB -0.035 29.664 29.700 -0.001 0.000 0.748 181 E HN 0.502 nan 8.360 nan 0.000 0.449 182 K N 0.217 120.617 120.400 -0.000 0.000 2.437 182 K HA 0.166 4.486 4.320 0.000 0.000 0.198 182 K C 1.160 177.760 176.600 0.000 0.000 1.024 182 K CA 0.110 56.397 56.287 0.000 0.000 1.148 182 K CB 0.902 33.403 32.500 0.000 0.000 0.860 182 K HN 0.024 nan 8.250 nan 0.000 0.515 183 V N 0.731 120.645 119.914 0.000 0.000 2.695 183 V HA 0.038 4.158 4.120 0.000 0.000 0.230 183 V C 1.098 177.192 176.094 -0.001 0.000 1.110 183 V CA 0.261 62.561 62.300 0.000 0.000 1.159 183 V CB 0.063 31.887 31.823 0.000 0.000 0.875 183 V HN 0.233 nan 8.190 nan 0.000 0.502 184 R N 2.236 122.735 120.500 -0.002 0.000 2.539 184 R HA 0.124 4.464 4.340 0.000 0.000 0.275 184 R C -1.641 174.657 176.300 -0.003 0.000 1.077 184 R CA -0.890 55.208 56.100 -0.003 0.000 1.097 184 R CB 0.978 31.275 30.300 -0.004 0.000 1.018 184 R HN 0.206 nan 8.270 nan 0.000 0.483 185 P HA 0.007 nan 4.420 nan 0.000 0.236 185 P C -0.686 176.612 177.300 -0.003 0.000 1.177 185 P CA 0.529 63.627 63.100 -0.004 0.000 0.773 185 P CB 0.465 32.162 31.700 -0.005 0.000 0.878 186 S N -1.975 113.724 115.700 -0.001 0.000 2.543 186 S HA 0.307 4.777 4.470 0.000 0.000 0.274 186 S C 0.556 175.157 174.600 0.002 0.000 1.149 186 S CA -0.823 57.378 58.200 0.001 0.000 0.866 186 S CB 0.623 63.823 63.200 0.001 0.000 1.111 186 S HN -0.152 nan 8.310 nan 0.000 0.457 187 L N 1.499 122.724 121.223 0.003 0.000 2.017 187 L HA 0.000 4.340 4.340 0.000 0.000 0.208 187 L C 2.991 179.863 176.870 0.003 0.000 1.073 187 L CA 1.683 56.526 54.840 0.004 0.000 0.745 187 L CB -0.440 41.622 42.059 0.005 0.000 0.894 187 L HN 0.867 nan 8.230 nan 0.000 0.432 188 R N -0.202 120.300 120.500 0.005 0.000 2.105 188 R HA -0.177 4.163 4.340 0.000 0.000 0.239 188 R C 2.290 178.591 176.300 0.002 0.000 1.135 188 R CA 1.582 57.685 56.100 0.004 0.000 0.967 188 R CB -0.310 29.994 30.300 0.006 0.000 0.861 188 R HN 0.234 nan 8.270 nan 0.000 0.442 189 V N 1.579 121.494 119.914 0.002 0.000 2.626 189 V HA -0.131 3.989 4.120 0.000 0.000 0.252 189 V C 0.763 176.857 176.094 0.000 0.000 1.067 189 V CA 1.660 63.960 62.300 0.001 0.000 1.081 189 V CB -0.328 31.495 31.823 -0.000 0.000 0.686 189 V HN 0.400 nan 8.190 nan 0.000 0.468 190 N N 0.468 119.168 118.700 0.001 0.000 2.322 190 N HA 0.154 4.894 4.740 0.000 0.000 0.216 190 N C 1.330 176.840 175.510 0.000 0.000 1.144 190 N CA 0.873 53.923 53.050 0.000 0.000 0.830 190 N CB 0.469 38.956 38.487 0.000 0.000 1.034 190 N HN 0.638 nan 8.380 nan 0.000 0.484 191 G N 1.049 109.849 108.800 0.001 0.000 2.155 191 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 191 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 191 G C 0.414 175.315 174.900 0.001 0.000 0.983 191 G CA 0.495 45.595 45.100 0.000 0.000 0.676 191 G HN 0.845 nan 8.290 nan 0.000 0.528 192 A N -1.671 121.150 122.820 0.002 0.000 2.648 192 A HA -0.077 4.243 4.320 0.000 0.000 0.297 192 A C 0.946 178.531 177.584 0.002 0.000 1.467 192 A CA 2.172 54.211 52.037 0.002 0.000 0.731 192 A CB -1.681 17.321 19.000 0.003 0.000 1.085 192 A HN 1.228 nan 8.150 nan 0.000 0.437 193 K N -0.884 119.517 120.400 0.001 0.000 2.438 193 K HA 0.531 4.851 4.320 0.000 0.000 0.205 193 K C 0.547 177.147 176.600 0.001 0.000 1.033 193 K CA 0.666 56.953 56.287 0.001 0.000 1.089 193 K CB 0.986 33.486 32.500 0.000 0.000 0.857 193 K HN 1.101 nan 8.250 nan 0.000 0.522 194 A N 0.000 122.821 122.820 0.002 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.038 52.037 0.002 0.000 0.836 194 A CB 0.000 19.001 19.000 0.002 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486