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 3eo9_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASKTIS KYLAWYQQKP GKAPKLLIYS DATA SEQUENCE GSTLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ HNEYPLTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.308 176.300 0.014 0.000 2.045 1 D CA 0.000 54.012 54.000 0.020 0.000 0.868 1 D CB 0.000 40.815 40.800 0.025 0.000 0.688 2 I N 1.333 121.905 120.570 0.003 0.000 2.371 2 I HA 0.162 4.331 4.170 -0.002 0.000 0.290 2 I C 0.236 176.356 176.117 0.006 0.000 1.028 2 I CA -0.208 61.092 61.300 -0.001 0.000 1.345 2 I CB 0.528 38.513 38.000 -0.024 0.000 1.407 2 I HN 0.210 nan 8.210 nan 0.000 0.501 3 Q N 5.827 125.638 119.800 0.018 0.000 2.296 3 Q HA 0.425 4.764 4.340 -0.002 0.000 0.257 3 Q C -0.488 175.530 176.000 0.030 0.000 0.942 3 Q CA -0.153 55.667 55.803 0.029 0.000 0.939 3 Q CB 1.483 30.242 28.738 0.036 0.000 1.198 3 Q HN 0.356 nan 8.270 nan 0.000 0.429 4 M N 2.055 121.675 119.600 0.032 0.000 2.113 4 M HA 0.320 4.799 4.480 -0.002 0.000 0.352 4 M C -0.568 175.771 176.300 0.065 0.000 1.170 4 M CA -0.217 55.102 55.300 0.031 0.000 1.053 4 M CB 0.998 33.596 32.600 -0.003 0.000 1.601 4 M HN 0.417 nan 8.290 nan 0.000 0.459 5 T N 3.513 118.111 114.554 0.073 0.000 2.753 5 T HA 0.384 4.733 4.350 -0.002 0.000 0.297 5 T C -0.057 174.711 174.700 0.112 0.000 0.981 5 T CA -0.462 61.691 62.100 0.088 0.000 0.956 5 T CB 1.067 69.982 68.868 0.078 0.000 0.936 5 T HN 0.550 nan 8.240 nan 0.000 0.463 6 Q N 2.601 122.477 119.800 0.127 0.000 2.256 6 Q HA 0.606 4.945 4.340 -0.002 0.000 0.257 6 Q C -0.701 175.384 176.000 0.142 0.000 0.936 6 Q CA -0.613 55.288 55.803 0.163 0.000 0.903 6 Q CB 0.849 29.700 28.738 0.189 0.000 1.263 6 Q HN 0.783 nan 8.270 nan 0.000 0.440 7 S N 3.344 119.134 115.700 0.150 0.000 2.549 7 S HA 0.736 5.205 4.470 -0.002 0.000 0.280 7 S C -2.810 171.853 174.600 0.105 0.000 1.109 7 S CA -1.409 56.858 58.200 0.111 0.000 0.905 7 S CB 1.962 65.215 63.200 0.088 0.000 1.081 7 S HN 0.497 nan 8.310 nan 0.000 0.477 8 P HA 0.388 nan 4.420 nan 0.000 0.276 8 P C 0.378 177.724 177.300 0.078 0.000 1.261 8 P CA -0.547 62.595 63.100 0.070 0.000 0.800 8 P CB 0.793 32.526 31.700 0.056 0.000 1.066 9 S N -0.884 114.856 115.700 0.067 0.000 2.402 9 S HA 0.016 4.484 4.470 -0.002 0.000 0.229 9 S C 0.771 175.410 174.600 0.064 0.000 1.021 9 S CA 0.992 59.231 58.200 0.065 0.000 0.974 9 S CB -0.191 63.041 63.200 0.054 0.000 0.800 9 S HN 0.518 nan 8.310 nan 0.000 0.484 10 S N -0.019 115.719 115.700 0.063 0.000 2.541 10 S HA 0.711 5.179 4.470 -0.002 0.000 0.271 10 S C -1.526 173.122 174.600 0.081 0.000 1.133 10 S CA -0.685 57.559 58.200 0.074 0.000 0.876 10 S CB 2.310 65.543 63.200 0.055 0.000 1.105 10 S HN 0.227 nan 8.310 nan 0.000 0.470 11 L N 1.816 123.105 121.223 0.110 0.000 2.493 11 L HA 0.683 5.022 4.340 -0.002 0.000 0.265 11 L C -1.234 175.737 176.870 0.169 0.000 0.954 11 L CA 0.040 54.948 54.840 0.114 0.000 0.844 11 L CB 2.144 44.256 42.059 0.089 0.000 1.302 11 L HN 0.579 nan 8.230 nan 0.000 0.405 12 S N 3.700 119.508 115.700 0.179 0.000 2.422 12 S HA 0.933 5.402 4.470 -0.002 0.000 0.308 12 S C -0.237 174.490 174.600 0.213 0.000 1.097 12 S CA -0.084 58.261 58.200 0.243 0.000 1.099 12 S CB 1.174 64.565 63.200 0.318 0.000 0.976 12 S HN 0.914 nan 8.310 nan 0.000 0.471 13 A N 2.848 125.826 122.820 0.262 0.000 2.485 13 A HA 0.902 5.221 4.320 -0.002 0.000 0.292 13 A C -0.426 177.326 177.584 0.281 0.000 1.147 13 A CA -0.766 51.396 52.037 0.208 0.000 0.750 13 A CB 1.361 20.437 19.000 0.126 0.000 1.331 13 A HN 0.596 nan 8.150 nan 0.000 0.419 14 S N -0.460 115.348 115.700 0.181 0.000 2.593 14 S HA 0.516 4.985 4.470 -0.002 0.000 0.297 14 S C -0.121 174.573 174.600 0.158 0.000 1.112 14 S CA -0.586 57.724 58.200 0.183 0.000 1.043 14 S CB 1.563 64.814 63.200 0.085 0.000 1.054 14 S HN 0.711 nan 8.310 nan 0.000 0.516 15 V N 2.431 122.466 119.914 0.202 0.000 2.681 15 V HA 0.263 4.382 4.120 -0.002 0.000 0.306 15 V C 1.536 177.641 176.094 0.018 0.000 1.077 15 V CA 1.846 64.202 62.300 0.093 0.000 1.224 15 V CB -0.254 31.640 31.823 0.119 0.000 0.879 15 V HN 1.327 nan 8.190 nan 0.000 0.494 16 G N 3.640 112.418 108.800 -0.036 0.000 2.213 16 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.236 16 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.236 16 G C -0.062 174.803 174.900 -0.059 0.000 0.991 16 G CA 0.036 45.108 45.100 -0.047 0.000 0.629 16 G HN 0.688 nan 8.290 nan 0.000 0.517 17 D N 0.429 120.795 120.400 -0.056 0.000 2.399 17 D HA 0.385 5.024 4.640 -0.002 0.000 0.241 17 D C 0.921 177.159 176.300 -0.102 0.000 1.133 17 D CA -0.140 53.824 54.000 -0.060 0.000 0.890 17 D CB 0.601 41.380 40.800 -0.036 0.000 1.201 17 D HN 0.478 nan 8.370 nan 0.000 0.432 18 R N 1.400 121.844 120.500 -0.093 0.000 2.267 18 R HA 0.312 4.651 4.340 -0.002 0.000 0.319 18 R C -1.278 174.950 176.300 -0.120 0.000 1.067 18 R CA -0.367 55.662 56.100 -0.118 0.000 0.936 18 R CB 0.325 30.568 30.300 -0.096 0.000 1.006 18 R HN 0.140 nan 8.270 nan 0.000 0.452 19 V N 4.212 124.025 119.914 -0.167 0.000 2.459 19 V HA 0.313 4.432 4.120 -0.002 0.000 0.295 19 V C -0.241 175.742 176.094 -0.185 0.000 1.029 19 V CA -0.502 61.698 62.300 -0.167 0.000 0.874 19 V CB 2.075 33.771 31.823 -0.211 0.000 0.985 19 V HN 0.830 nan 8.190 nan 0.000 0.438 20 T N 6.489 120.960 114.554 -0.138 0.000 2.815 20 T HA 0.645 4.994 4.350 -0.002 0.000 0.289 20 T C -0.443 174.190 174.700 -0.112 0.000 1.000 20 T CA -0.096 61.924 62.100 -0.132 0.000 0.958 20 T CB 0.693 69.512 68.868 -0.082 0.000 0.944 20 T HN 0.374 nan 8.240 nan 0.000 0.442 21 I N 3.562 124.032 120.570 -0.166 0.000 2.433 21 I HA 0.448 4.617 4.170 -0.002 0.000 0.292 21 I C 0.580 176.709 176.117 0.020 0.000 1.001 21 I CA -0.759 60.487 61.300 -0.090 0.000 1.119 21 I CB 2.078 39.970 38.000 -0.180 0.000 1.289 21 I HN 0.602 nan 8.210 nan 0.000 0.438 22 T N 1.865 116.521 114.554 0.170 0.000 2.888 22 T HA 0.627 4.976 4.350 -0.002 0.000 0.284 22 T C -0.743 174.191 174.700 0.390 0.000 1.017 22 T CA -0.636 61.626 62.100 0.271 0.000 1.022 22 T CB 1.575 70.540 68.868 0.162 0.000 1.013 22 T HN 0.564 nan 8.240 nan 0.000 0.465 23 c N 2.289 121.148 118.600 0.432 0.000 2.431 23 c HA 0.826 5.395 4.570 -0.002 0.000 0.321 23 c C -0.160 174.090 174.090 0.267 0.000 1.202 23 c CA -0.846 55.652 56.329 0.283 0.000 1.398 23 c CB 1.144 43.709 42.510 0.092 0.000 2.047 23 c HN 1.161 nan 8.230 nan 0.000 0.465 24 R N 2.647 123.255 120.500 0.180 0.000 2.494 24 R HA 0.801 5.139 4.340 -0.002 0.000 0.305 24 R C -0.587 175.788 176.300 0.124 0.000 0.959 24 R CA 0.001 56.201 56.100 0.166 0.000 0.864 24 R CB 0.994 31.363 30.300 0.115 0.000 1.159 24 R HN 0.806 nan 8.270 nan 0.000 0.446 25 A N 2.560 125.466 122.820 0.143 0.000 2.306 25 A HA 0.358 4.677 4.320 -0.002 0.000 0.314 25 A C 0.860 178.485 177.584 0.068 0.000 1.164 25 A CA -0.184 51.904 52.037 0.086 0.000 0.822 25 A CB 0.979 20.038 19.000 0.099 0.000 1.130 25 A HN 1.055 nan 8.150 nan 0.000 0.496 26 S N 1.168 116.895 115.700 0.045 0.000 2.399 26 S HA -0.006 4.463 4.470 -0.002 0.000 0.231 26 S C 0.805 175.425 174.600 0.034 0.000 1.022 26 S CA 1.015 59.237 58.200 0.037 0.000 0.983 26 S CB -0.133 63.085 63.200 0.030 0.000 0.803 26 S HN 0.595 nan 8.310 nan 0.000 0.480 27 K N 0.282 120.703 120.400 0.034 0.000 2.466 27 K HA 0.459 4.778 4.320 -0.002 0.000 0.260 27 K C -0.561 176.066 176.600 0.045 0.000 1.011 27 K CA -0.701 55.605 56.287 0.033 0.000 0.871 27 K CB 0.823 33.337 32.500 0.023 0.000 1.404 27 K HN 0.086 nan 8.250 nan 0.000 0.450 28 T N 0.818 115.397 114.554 0.042 0.000 2.934 28 T HA 0.161 4.510 4.350 -0.002 0.000 0.306 28 T C 1.049 175.785 174.700 0.060 0.000 1.042 28 T CA 0.066 62.201 62.100 0.058 0.000 1.145 28 T CB -0.188 68.702 68.868 0.037 0.000 0.982 28 T HN 0.499 nan 8.240 nan 0.000 0.544 29 I N 2.463 123.092 120.570 0.097 0.000 3.833 29 I HA 0.398 4.567 4.170 -0.002 0.000 0.328 29 I C 0.917 177.076 176.117 0.071 0.000 1.554 29 I CA -0.611 60.719 61.300 0.050 0.000 1.116 29 I CB -0.319 37.656 38.000 -0.043 0.000 1.182 29 I HN 0.746 nan 8.210 nan 0.000 0.459 30 S N 3.617 119.360 115.700 0.073 0.000 4.054 30 S HA -0.360 4.109 4.470 -0.002 0.000 0.618 30 S C 1.217 175.805 174.600 -0.020 0.000 2.026 30 S CA 2.498 60.693 58.200 -0.008 0.000 4.205 30 S CB -0.949 62.229 63.200 -0.037 0.000 0.233 30 S HN 0.889 nan 8.310 nan 0.000 0.612 31 K N 0.421 120.614 120.400 -0.346 0.000 2.374 31 K HA 0.228 4.547 4.320 -0.002 0.000 0.196 31 K C 0.044 176.433 176.600 -0.352 0.000 1.023 31 K CA 0.244 56.370 56.287 -0.268 0.000 1.103 31 K CB -0.095 32.182 32.500 -0.372 0.000 0.848 31 K HN 0.573 nan 8.250 nan 0.000 0.528 32 Y N 1.940 122.109 120.300 -0.219 0.000 2.691 32 Y HA 0.312 4.861 4.550 -0.001 0.000 0.338 32 Y C -0.619 174.775 175.900 -0.842 0.000 1.148 32 Y CA -1.186 56.486 58.100 -0.713 0.000 1.430 32 Y CB 0.493 38.410 38.460 -0.905 0.000 1.303 32 Y HN 0.044 nan 8.280 nan 0.000 0.499 33 L N 2.501 123.452 121.223 -0.454 0.000 2.410 33 L HA 0.899 5.237 4.340 -0.002 0.000 0.270 33 L C -0.772 176.026 176.870 -0.120 0.000 0.983 33 L CA -0.668 53.892 54.840 -0.468 0.000 0.822 33 L CB 1.523 42.942 42.059 -1.067 0.000 1.285 33 L HN 0.419 nan 8.230 nan 0.000 0.409 34 A N 3.521 126.266 122.820 -0.125 0.000 2.320 34 A HA 0.826 5.145 4.320 -0.002 0.000 0.334 34 A C -1.857 175.467 177.584 -0.432 0.000 1.147 34 A CA -0.421 51.516 52.037 -0.167 0.000 0.820 34 A CB 0.682 19.572 19.000 -0.184 0.000 1.218 34 A HN 0.731 nan 8.150 nan 0.000 0.482 35 W N -0.053 121.097 121.300 -0.250 0.000 2.785 35 W HA 0.648 5.307 4.660 -0.001 0.000 0.333 35 W C -1.284 175.037 176.519 -0.330 0.000 1.062 35 W CA -0.005 57.265 57.345 -0.124 0.000 1.233 35 W CB 1.620 31.083 29.460 0.006 0.000 1.413 35 W HN 0.617 nan 8.180 nan 0.000 0.489 36 Y N 1.031 121.610 120.300 0.465 0.000 2.499 36 Y HA 0.403 4.951 4.550 -0.002 0.000 0.347 36 Y C -0.071 176.007 175.900 0.296 0.000 0.987 36 Y CA -1.376 56.917 58.100 0.321 0.000 1.044 36 Y CB 2.122 40.756 38.460 0.291 0.000 1.245 36 Y HN 0.293 nan 8.280 nan 0.000 0.461 37 Q N 2.588 122.538 119.800 0.251 0.000 2.312 37 Q HA 0.423 4.762 4.340 -0.002 0.000 0.263 37 Q C -1.553 174.439 176.000 -0.013 0.000 0.995 37 Q CA -0.823 54.922 55.803 -0.097 0.000 0.853 37 Q CB 1.962 30.592 28.738 -0.180 0.000 1.300 37 Q HN 0.820 nan 8.270 nan 0.000 0.448 38 Q N 3.217 122.970 119.800 -0.079 0.000 2.323 38 Q HA 0.401 4.740 4.340 -0.002 0.000 0.271 38 Q C -1.615 174.370 176.000 -0.026 0.000 1.048 38 Q CA -0.581 55.233 55.803 0.018 0.000 0.792 38 Q CB 1.798 30.632 28.738 0.160 0.000 1.280 38 Q HN 0.531 nan 8.270 nan 0.000 0.441 39 K N 3.506 123.906 120.400 -0.002 0.000 2.156 39 K HA 0.516 4.835 4.320 -0.002 0.000 0.250 39 K C -2.543 174.073 176.600 0.026 0.000 0.955 39 K CA -2.064 54.231 56.287 0.013 0.000 0.855 39 K CB 1.399 33.911 32.500 0.020 0.000 1.101 39 K HN 0.411 nan 8.250 nan 0.000 0.434 40 P HA -0.058 nan 4.420 nan 0.000 0.262 40 P C 0.492 177.805 177.300 0.021 0.000 1.182 40 P CA 0.897 64.017 63.100 0.032 0.000 0.761 40 P CB 0.405 32.127 31.700 0.035 0.000 0.795 41 G N 1.352 110.161 108.800 0.016 0.000 2.184 41 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.264 41 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.264 41 G C 0.140 175.041 174.900 0.001 0.000 0.975 41 G CA 0.086 45.190 45.100 0.006 0.000 0.642 41 G HN 0.518 nan 8.290 nan 0.000 0.536 42 K N 0.139 120.541 120.400 0.004 0.000 2.238 42 K HA 0.816 5.135 4.320 -0.002 0.000 0.239 42 K C 0.522 177.116 176.600 -0.010 0.000 0.987 42 K CA -0.094 56.193 56.287 0.000 0.000 0.857 42 K CB 1.752 34.257 32.500 0.009 0.000 1.154 42 K HN 0.586 nan 8.250 nan 0.000 0.439 43 A N 2.082 124.893 122.820 -0.016 0.000 2.366 43 A HA 0.407 4.726 4.320 -0.002 0.000 0.249 43 A C -2.150 175.426 177.584 -0.013 0.000 1.084 43 A CA -0.986 51.032 52.037 -0.033 0.000 0.794 43 A CB -0.612 18.369 19.000 -0.033 0.000 1.034 43 A HN 0.342 nan 8.150 nan 0.000 0.491 44 P HA 0.206 nan 4.420 nan 0.000 0.268 44 P C -0.770 176.592 177.300 0.104 0.000 1.205 44 P CA 0.240 63.356 63.100 0.027 0.000 0.771 44 P CB 0.439 32.071 31.700 -0.114 0.000 0.858 45 K N 2.065 122.567 120.400 0.171 0.000 2.221 45 K HA 0.399 4.718 4.320 -0.002 0.000 0.258 45 K C -0.486 176.281 176.600 0.278 0.000 0.944 45 K CA -1.105 55.288 56.287 0.176 0.000 0.823 45 K CB 1.392 33.937 32.500 0.075 0.000 1.113 45 K HN 0.292 nan 8.250 nan 0.000 0.431 46 L N 4.264 125.640 121.223 0.255 0.000 2.410 46 L HA 0.075 4.414 4.340 -0.002 0.000 0.273 46 L C 0.143 177.010 176.870 -0.004 0.000 1.152 46 L CA 0.612 55.503 54.840 0.085 0.000 0.855 46 L CB 0.209 42.322 42.059 0.090 0.000 1.129 46 L HN 0.743 nan 8.230 nan 0.000 0.463 47 L N 5.049 126.231 121.223 -0.068 0.000 2.435 47 L HA 0.375 4.714 4.340 -0.002 0.000 0.195 47 L C 0.207 177.066 176.870 -0.019 0.000 1.072 47 L CA 0.121 54.912 54.840 -0.082 0.000 0.833 47 L CB 0.088 42.059 42.059 -0.148 0.000 1.081 47 L HN 0.463 nan 8.230 nan 0.000 0.485 48 I N -0.886 119.700 120.570 0.026 0.000 2.686 48 I HA 0.293 4.462 4.170 -0.002 0.000 0.295 48 I C -1.371 174.801 176.117 0.092 0.000 1.114 48 I CA -0.882 60.442 61.300 0.041 0.000 1.038 48 I CB 2.533 40.614 38.000 0.135 0.000 1.238 48 I HN -0.021 nan 8.210 nan 0.000 0.420 49 Y N 1.055 121.387 120.300 0.053 0.000 2.634 49 Y HA 0.584 5.133 4.550 -0.002 0.000 0.340 49 Y C 0.535 176.568 175.900 0.222 0.000 1.058 49 Y CA -1.635 56.513 58.100 0.080 0.000 1.081 49 Y CB 1.161 39.575 38.460 -0.077 0.000 1.295 49 Y HN 0.516 nan 8.280 nan 0.000 0.487 50 S N 0.642 116.729 115.700 0.644 0.000 3.581 50 S HA -0.110 4.359 4.470 -0.002 0.000 0.354 50 S C 1.280 175.964 174.600 0.140 0.000 1.059 50 S CA 1.568 60.005 58.200 0.394 0.000 1.060 50 S CB -1.810 61.646 63.200 0.427 0.000 0.908 50 S HN 2.257 nan 8.310 nan 0.000 0.475 51 G N 0.016 108.909 108.800 0.155 0.000 2.550 51 G HA2 -0.407 3.551 3.960 -0.002 0.000 0.233 51 G HA3 -0.407 3.551 3.960 -0.002 0.000 0.233 51 G C 0.803 175.831 174.900 0.213 0.000 1.170 51 G CA 1.146 46.385 45.100 0.232 0.000 0.693 51 G HN 1.966 nan 8.290 nan 0.000 0.512 52 S N -1.476 114.272 115.700 0.080 0.000 2.820 52 S HA 0.390 4.859 4.470 -0.002 0.000 0.265 52 S C 0.333 174.885 174.600 -0.081 0.000 1.043 52 S CA 1.122 59.335 58.200 0.021 0.000 1.245 52 S CB 0.639 63.852 63.200 0.020 0.000 1.187 52 S HN 0.756 nan 8.310 nan 0.000 0.673 53 T N 4.006 118.427 114.554 -0.221 0.000 2.729 53 T HA 0.524 4.873 4.350 -0.002 0.000 0.296 53 T C -0.439 173.981 174.700 -0.468 0.000 0.928 53 T CA -0.244 61.609 62.100 -0.412 0.000 1.045 53 T CB 0.612 69.059 68.868 -0.702 0.000 0.902 53 T HN 0.149 nan 8.240 nan 0.000 0.500 54 L N 3.753 124.845 121.223 -0.218 0.000 2.410 54 L HA 0.250 4.588 4.340 -0.002 0.000 0.273 54 L C 0.654 177.493 176.870 -0.052 0.000 1.152 54 L CA -0.016 54.760 54.840 -0.107 0.000 0.855 54 L CB 0.551 42.597 42.059 -0.023 0.000 1.129 54 L HN 0.574 nan 8.230 nan 0.000 0.463 55 Q N 2.045 121.875 119.800 0.050 0.000 2.330 55 Q HA 0.084 4.423 4.340 -0.002 0.000 0.279 55 Q C 0.165 176.219 176.000 0.090 0.000 1.024 55 Q CA 0.468 56.370 55.803 0.164 0.000 0.900 55 Q CB 0.762 29.592 28.738 0.153 0.000 1.221 55 Q HN 0.631 nan 8.270 nan 0.000 0.396 56 S N 2.866 118.624 115.700 0.096 0.000 2.563 56 S HA 0.328 4.796 4.470 -0.002 0.000 0.294 56 S C 0.978 175.608 174.600 0.051 0.000 1.279 56 S CA 1.128 59.367 58.200 0.064 0.000 1.069 56 S CB -0.488 62.748 63.200 0.060 0.000 0.828 56 S HN 1.144 nan 8.310 nan 0.000 0.497 57 G N 3.018 111.845 108.800 0.044 0.000 2.232 57 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.226 57 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.226 57 G C 0.098 175.024 174.900 0.043 0.000 0.996 57 G CA -0.077 45.048 45.100 0.041 0.000 0.626 57 G HN 1.007 nan 8.290 nan 0.000 0.509 58 V N 3.518 123.455 119.914 0.038 0.000 2.521 58 V HA 0.383 4.502 4.120 -0.002 0.000 0.286 58 V C -1.138 175.019 176.094 0.106 0.000 1.034 58 V CA -0.855 61.465 62.300 0.033 0.000 1.045 58 V CB 0.963 32.773 31.823 -0.021 0.000 0.974 58 V HN 0.225 nan 8.190 nan 0.000 0.480 59 P HA 0.054 nan 4.420 nan 0.000 0.267 59 P C 0.869 178.291 177.300 0.203 0.000 1.200 59 P CA 0.032 63.252 63.100 0.201 0.000 0.772 59 P CB 0.485 32.339 31.700 0.257 0.000 0.855 60 S N 2.805 118.561 115.700 0.092 0.000 2.474 60 S HA -0.182 4.287 4.470 -0.002 0.000 0.235 60 S C 1.527 176.126 174.600 -0.002 0.000 0.997 60 S CA 0.524 58.752 58.200 0.046 0.000 0.949 60 S CB -0.686 62.523 63.200 0.015 0.000 0.766 60 S HN 0.571 nan 8.310 nan 0.000 0.517 61 R N 0.035 120.500 120.500 -0.060 0.000 2.237 61 R HA 0.102 4.441 4.340 -0.002 0.000 0.219 61 R C -0.334 175.765 176.300 -0.335 0.000 1.080 61 R CA 0.398 56.365 56.100 -0.221 0.000 0.995 61 R CB -0.635 29.471 30.300 -0.323 0.000 0.875 61 R HN 0.420 nan 8.270 nan 0.000 0.462 62 F N 2.119 122.018 119.950 -0.085 0.000 2.410 62 F HA 0.263 4.789 4.527 -0.002 0.000 0.348 62 F C 0.591 176.322 175.800 -0.114 0.000 1.106 62 F CA -0.188 57.742 58.000 -0.117 0.000 1.163 62 F CB 1.490 40.440 39.000 -0.084 0.000 1.129 62 F HN 0.109 nan 8.300 nan 0.000 0.516 63 S N 1.600 117.303 115.700 0.005 0.000 2.579 63 S HA 0.934 5.403 4.470 -0.002 0.000 0.272 63 S C -0.762 173.788 174.600 -0.085 0.000 1.141 63 S CA -0.750 57.430 58.200 -0.032 0.000 0.843 63 S CB 1.842 65.011 63.200 -0.052 0.000 1.122 63 S HN 0.950 nan 8.310 nan 0.000 0.468 64 G N 0.304 109.082 108.800 -0.038 0.000 2.620 64 G HA2 0.731 4.690 3.960 -0.002 0.000 0.301 64 G HA3 0.731 4.690 3.960 -0.002 0.000 0.301 64 G C -0.806 174.133 174.900 0.066 0.000 1.347 64 G CA -0.384 44.719 45.100 0.006 0.000 0.971 64 G HN 1.604 nan 8.290 nan 0.000 0.488 65 S N -0.558 115.212 115.700 0.116 0.000 2.638 65 S HA 0.973 5.442 4.470 -0.002 0.000 0.274 65 S C -0.033 174.646 174.600 0.132 0.000 1.157 65 S CA -0.028 58.226 58.200 0.091 0.000 0.826 65 S CB 1.797 65.005 63.200 0.013 0.000 1.139 65 S HN 2.657 nan 8.310 nan 0.000 0.474 66 G N -0.192 108.592 108.800 -0.027 0.000 2.423 66 G HA2 0.419 4.377 3.960 -0.002 0.000 0.684 66 G HA3 0.419 4.377 3.960 -0.002 0.000 0.684 66 G C -0.658 173.922 174.900 -0.533 0.000 1.309 66 G CA -0.132 44.764 45.100 -0.339 0.000 0.950 66 G HN 1.680 nan 8.290 nan 0.000 0.587 67 S N -1.574 113.563 115.700 -0.937 0.000 2.611 67 S HA 0.837 5.306 4.470 -0.002 0.000 0.268 67 S C 1.049 175.299 174.600 -0.583 0.000 1.156 67 S CA 1.370 59.214 58.200 -0.594 0.000 0.817 67 S CB 0.951 64.010 63.200 -0.235 0.000 1.122 67 S HN 2.969 nan 8.310 nan 0.000 0.466 68 G N 1.842 110.546 108.800 -0.160 0.000 2.846 68 G HA2 -0.357 3.601 3.960 -0.002 0.000 0.317 68 G HA3 -0.357 3.601 3.960 -0.002 0.000 0.317 68 G C 0.962 175.906 174.900 0.074 0.000 1.210 68 G CA 1.768 46.840 45.100 -0.047 0.000 0.972 68 G HN 1.910 nan 8.290 nan 0.000 0.567 69 T N -2.453 112.091 114.554 -0.016 0.000 3.003 69 T HA 0.421 4.770 4.350 -0.002 0.000 0.261 69 T C 0.137 174.897 174.700 0.100 0.000 1.003 69 T CA 1.063 63.228 62.100 0.107 0.000 0.917 69 T CB 0.657 69.558 68.868 0.055 0.000 1.084 69 T HN 0.498 nan 8.240 nan 0.000 0.522 70 D N 0.772 121.047 120.400 -0.208 0.000 2.549 70 D HA 0.527 5.166 4.640 -0.002 0.000 0.251 70 D C -1.515 174.546 176.300 -0.399 0.000 1.153 70 D CA -0.271 53.644 54.000 -0.143 0.000 0.861 70 D CB 1.710 42.454 40.800 -0.093 0.000 1.207 70 D HN 0.199 nan 8.370 nan 0.000 0.543 71 F N 0.111 120.125 119.950 0.106 0.000 2.599 71 F HA 0.450 4.976 4.527 -0.002 0.000 0.311 71 F C 0.337 176.290 175.800 0.256 0.000 1.076 71 F CA -0.540 57.568 58.000 0.179 0.000 0.937 71 F CB 2.463 41.597 39.000 0.223 0.000 1.282 71 F HN -0.081 nan 8.300 nan 0.000 0.460 72 T N 2.644 117.447 114.554 0.414 0.000 2.916 72 T HA 0.531 4.880 4.350 -0.002 0.000 0.298 72 T C -1.702 172.959 174.700 -0.064 0.000 1.031 72 T CA -0.479 61.724 62.100 0.172 0.000 0.993 72 T CB 1.872 70.764 68.868 0.040 0.000 1.045 72 T HN 0.469 nan 8.240 nan 0.000 0.454 73 L N 3.027 123.924 121.223 -0.544 0.000 2.282 73 L HA 0.730 5.069 4.340 -0.002 0.000 0.288 73 L C -0.469 176.114 176.870 -0.478 0.000 1.033 73 L CA 0.254 54.576 54.840 -0.864 0.000 0.807 73 L CB 1.364 42.380 42.059 -1.739 0.000 1.209 73 L HN 0.639 nan 8.230 nan 0.000 0.423 74 T N 6.425 120.778 114.554 -0.336 0.000 2.807 74 T HA 0.572 4.921 4.350 -0.002 0.000 0.279 74 T C -0.195 174.327 174.700 -0.296 0.000 0.993 74 T CA -0.139 61.802 62.100 -0.265 0.000 0.970 74 T CB 0.895 69.654 68.868 -0.182 0.000 0.950 74 T HN 0.434 nan 8.240 nan 0.000 0.441 75 I N 3.083 123.439 120.570 -0.357 0.000 2.306 75 I HA 0.176 4.345 4.170 -0.002 0.000 0.288 75 I C 1.691 177.605 176.117 -0.339 0.000 1.036 75 I CA -0.529 60.486 61.300 -0.476 0.000 1.221 75 I CB 1.463 39.105 38.000 -0.597 0.000 1.385 75 I HN 0.766 nan 8.210 nan 0.000 0.472 76 S N 3.220 118.741 115.700 -0.298 0.000 2.368 76 S HA -0.108 4.361 4.470 -0.002 0.000 0.225 76 S C 0.943 175.433 174.600 -0.182 0.000 1.030 76 S CA 0.692 58.771 58.200 -0.201 0.000 0.999 76 S CB 0.021 63.123 63.200 -0.163 0.000 0.844 76 S HN 0.611 nan 8.310 nan 0.000 0.459 77 S N 0.376 115.946 115.700 -0.216 0.000 2.750 77 S HA 0.512 4.981 4.470 -0.002 0.000 0.276 77 S C -0.994 173.477 174.600 -0.214 0.000 1.165 77 S CA -0.876 57.219 58.200 -0.176 0.000 1.047 77 S CB 0.799 63.924 63.200 -0.125 0.000 1.056 77 S HN 0.392 nan 8.310 nan 0.000 0.481 78 L N 4.835 125.929 121.223 -0.215 0.000 2.499 78 L HA 0.399 4.738 4.340 -0.002 0.000 0.273 78 L C 0.047 176.790 176.870 -0.212 0.000 1.195 78 L CA 1.117 55.792 54.840 -0.276 0.000 0.882 78 L CB 0.537 42.412 42.059 -0.306 0.000 1.133 78 L HN 0.670 nan 8.230 nan 0.000 0.483 79 Q N 5.702 125.371 119.800 -0.219 0.000 2.297 79 Q HA 0.419 4.758 4.340 -0.002 0.000 0.269 79 Q C -1.852 174.105 176.000 -0.072 0.000 1.051 79 Q CA -2.036 53.707 55.803 -0.100 0.000 0.869 79 Q CB 0.763 29.470 28.738 -0.052 0.000 1.346 79 Q HN 0.345 nan 8.270 nan 0.000 0.457 80 P HA -0.175 nan 4.420 nan 0.000 0.218 80 P C 0.785 178.250 177.300 0.275 0.000 1.148 80 P CA 1.377 64.647 63.100 0.284 0.000 0.822 80 P CB 0.320 32.134 31.700 0.190 0.000 0.784 81 E N -0.970 119.317 120.200 0.146 0.000 2.511 81 E HA -0.095 4.254 4.350 -0.002 0.000 0.196 81 E C 0.297 176.992 176.600 0.158 0.000 1.066 81 E CA 0.775 57.264 56.400 0.149 0.000 0.871 81 E CB -0.585 29.186 29.700 0.119 0.000 0.863 81 E HN 0.256 nan 8.360 nan 0.000 0.520 82 D N 0.344 120.793 120.400 0.082 0.000 2.367 82 D HA 0.093 4.732 4.640 -0.002 0.000 0.207 82 D C -0.259 176.101 176.300 0.101 0.000 1.034 82 D CA -0.032 54.038 54.000 0.117 0.000 0.861 82 D CB -0.145 40.627 40.800 -0.047 0.000 0.943 82 D HN 0.119 nan 8.370 nan 0.000 0.515 83 F N 1.390 121.444 119.950 0.174 0.000 2.533 83 F HA 0.387 4.912 4.527 -0.002 0.000 0.378 83 F C 0.999 176.864 175.800 0.108 0.000 1.070 83 F CA -0.024 58.066 58.000 0.150 0.000 1.172 83 F CB 0.497 39.553 39.000 0.094 0.000 1.085 83 F HN -0.136 nan 8.300 nan 0.000 0.552 84 A N 1.942 124.918 122.820 0.260 0.000 2.402 84 A HA 0.579 4.898 4.320 -0.002 0.000 0.295 84 A C -1.072 176.479 177.584 -0.054 0.000 1.001 84 A CA -0.993 51.062 52.037 0.030 0.000 0.592 84 A CB 0.359 19.273 19.000 -0.144 0.000 1.404 84 A HN 0.364 nan 8.150 nan 0.000 0.493 85 T N 1.032 115.461 114.554 -0.207 0.000 2.794 85 T HA 0.655 5.004 4.350 -0.002 0.000 0.280 85 T C -1.387 173.059 174.700 -0.423 0.000 0.987 85 T CA 0.268 62.242 62.100 -0.210 0.000 0.993 85 T CB 0.339 69.118 68.868 -0.148 0.000 0.939 85 T HN 0.377 nan 8.240 nan 0.000 0.449 86 Y N 1.629 121.863 120.300 -0.111 0.000 2.393 86 Y HA 0.582 5.131 4.550 -0.002 0.000 0.341 86 Y C -0.580 175.301 175.900 -0.031 0.000 0.988 86 Y CA -1.029 57.108 58.100 0.062 0.000 1.078 86 Y CB 1.361 39.916 38.460 0.158 0.000 1.203 86 Y HN 0.589 nan 8.280 nan 0.000 0.453 87 Y N 1.418 122.040 120.300 0.536 0.000 2.425 87 Y HA 0.527 5.076 4.550 -0.002 0.000 0.344 87 Y C 0.014 176.143 175.900 0.382 0.000 0.969 87 Y CA -1.341 57.020 58.100 0.435 0.000 1.052 87 Y CB 1.480 40.156 38.460 0.360 0.000 1.215 87 Y HN 0.785 nan 8.280 nan 0.000 0.451 88 c N 1.806 120.484 118.600 0.130 0.000 2.351 88 c HA 0.790 5.358 4.570 -0.002 0.000 0.359 88 c C -0.560 173.447 174.090 -0.138 0.000 1.193 88 c CA -0.527 55.487 56.329 -0.523 0.000 2.270 88 c CB 1.378 43.134 42.510 -1.257 0.000 2.369 88 c HN 0.884 nan 8.230 nan 0.000 0.553 89 Q N 1.678 121.294 119.800 -0.306 0.000 2.280 89 Q HA 0.321 4.660 4.340 -0.002 0.000 0.259 89 Q C -1.330 174.473 176.000 -0.327 0.000 0.964 89 Q CA -0.023 55.558 55.803 -0.370 0.000 0.844 89 Q CB 2.016 30.470 28.738 -0.474 0.000 1.334 89 Q HN 0.994 nan 8.270 nan 0.000 0.423 90 Q N 2.410 122.014 119.800 -0.327 0.000 2.332 90 Q HA 0.197 4.536 4.340 -0.002 0.000 0.263 90 Q C -0.643 175.250 176.000 -0.178 0.000 0.979 90 Q CA 0.496 56.133 55.803 -0.276 0.000 0.885 90 Q CB 0.330 28.923 28.738 -0.241 0.000 1.218 90 Q HN 0.708 nan 8.270 nan 0.000 0.405 91 H N 0.036 118.983 119.070 -0.206 0.000 2.674 91 H HA 0.380 4.935 4.556 -0.002 0.000 0.235 91 H C -0.352 174.847 175.328 -0.214 0.000 1.330 91 H CA -0.568 55.343 56.048 -0.228 0.000 1.052 91 H CB 0.013 29.657 29.762 -0.197 0.000 1.954 91 H HN 0.799 nan 8.280 nan 0.000 0.566 92 N N 0.938 119.505 118.700 -0.223 0.000 2.414 92 N HA -0.031 4.708 4.740 -0.002 0.000 0.177 92 N C 0.028 175.427 175.510 -0.185 0.000 1.062 92 N CA 0.553 53.519 53.050 -0.140 0.000 0.890 92 N CB 0.933 39.420 38.487 0.001 0.000 1.070 92 N HN 0.795 nan 8.380 nan 0.000 0.454 93 E N -1.192 118.864 120.200 -0.240 0.000 2.449 93 E HA 0.204 4.553 4.350 -0.002 0.000 0.278 93 E C -1.674 174.710 176.600 -0.360 0.000 0.992 93 E CA -0.866 55.395 56.400 -0.232 0.000 0.807 93 E CB 0.744 30.395 29.700 -0.082 0.000 1.350 93 E HN -0.024 nan 8.360 nan 0.000 0.462 94 Y N 0.643 120.926 120.300 -0.028 0.000 2.361 94 Y HA 0.425 4.975 4.550 -0.001 0.000 0.332 94 Y C -1.779 174.111 175.900 -0.018 0.000 1.101 94 Y CA -1.820 56.264 58.100 -0.025 0.000 1.137 94 Y CB 1.137 39.584 38.460 -0.023 0.000 1.207 94 Y HN 0.409 nan 8.280 nan 0.000 0.463 95 P HA 0.186 nan 4.420 nan 0.000 0.274 95 P C -0.964 176.370 177.300 0.056 0.000 1.237 95 P CA -0.398 62.799 63.100 0.162 0.000 0.793 95 P CB 1.085 32.843 31.700 0.098 0.000 0.977 96 L N 1.577 122.834 121.223 0.056 0.000 2.416 96 L HA 0.314 4.653 4.340 -0.002 0.000 0.272 96 L C 1.035 177.847 176.870 -0.097 0.000 1.161 96 L CA 0.167 54.952 54.840 -0.091 0.000 0.845 96 L CB 0.068 42.074 42.059 -0.088 0.000 1.119 96 L HN 0.543 nan 8.230 nan 0.000 0.464 97 T N -0.861 113.572 114.554 -0.202 0.000 2.909 97 T HA 0.680 5.029 4.350 -0.002 0.000 0.299 97 T C -0.737 173.812 174.700 -0.251 0.000 1.073 97 T CA -0.715 61.320 62.100 -0.108 0.000 0.999 97 T CB 1.577 70.430 68.868 -0.025 0.000 1.098 97 T HN 0.148 nan 8.240 nan 0.000 0.477 98 F N 0.415 120.352 119.950 -0.021 0.000 2.538 98 F HA 0.703 5.228 4.527 -0.002 0.000 0.325 98 F C 1.243 177.062 175.800 0.031 0.000 1.066 98 F CA -0.576 57.420 58.000 -0.006 0.000 0.946 98 F CB 1.797 40.774 39.000 -0.040 0.000 1.199 98 F HN 1.025 nan 8.300 nan 0.000 0.473 99 G N 0.713 109.665 108.800 0.254 0.000 2.667 99 G HA2 0.238 4.197 3.960 -0.002 0.000 0.250 99 G HA3 0.238 4.197 3.960 -0.002 0.000 0.250 99 G C 0.388 175.496 174.900 0.346 0.000 1.212 99 G CA -0.382 44.859 45.100 0.235 0.000 0.874 99 G HN 0.653 nan 8.290 nan 0.000 0.561 100 Q N -0.124 119.834 119.800 0.263 0.000 2.392 100 Q HA 0.313 4.652 4.340 -0.002 0.000 0.203 100 Q C 0.699 176.860 176.000 0.269 0.000 0.917 100 Q CA 0.908 56.868 55.803 0.262 0.000 0.939 100 Q CB 0.184 29.019 28.738 0.162 0.000 1.063 100 Q HN 1.786 nan 8.270 nan 0.000 0.516 101 G N 0.057 108.956 108.800 0.166 0.000 2.539 101 G HA2 -0.045 3.913 3.960 -0.002 0.000 0.686 101 G HA3 -0.045 3.913 3.960 -0.002 0.000 0.686 101 G C -1.189 173.685 174.900 -0.044 0.000 1.258 101 G CA -0.401 44.595 45.100 -0.173 0.000 0.846 101 G HN 0.109 nan 8.290 nan 0.000 0.647 102 T N 1.151 115.674 114.554 -0.052 0.000 2.890 102 T HA 0.518 4.867 4.350 -0.002 0.000 0.295 102 T C 0.008 174.760 174.700 0.086 0.000 0.993 102 T CA -0.575 61.568 62.100 0.071 0.000 0.979 102 T CB 1.539 70.496 68.868 0.148 0.000 0.967 102 T HN 0.676 nan 8.240 nan 0.000 0.441 103 K N 3.403 123.852 120.400 0.082 0.000 2.248 103 K HA 0.526 4.845 4.320 -0.002 0.000 0.281 103 K C -0.840 175.868 176.600 0.180 0.000 1.054 103 K CA -0.506 55.849 56.287 0.114 0.000 0.903 103 K CB 0.586 33.140 32.500 0.091 0.000 1.077 103 K HN 0.327 nan 8.250 nan 0.000 0.474 104 V N 5.159 125.225 119.914 0.253 0.000 2.328 104 V HA 0.255 4.374 4.120 -0.002 0.000 0.278 104 V C -0.269 176.082 176.094 0.429 0.000 1.021 104 V CA -0.552 61.931 62.300 0.305 0.000 0.838 104 V CB 1.002 33.005 31.823 0.298 0.000 0.999 104 V HN 0.855 nan 8.190 nan 0.000 0.447 105 E N 3.732 124.168 120.200 0.395 0.000 2.316 105 E HA 0.616 4.965 4.350 -0.002 0.000 0.258 105 E C -0.967 175.772 176.600 0.232 0.000 0.952 105 E CA -1.105 55.479 56.400 0.307 0.000 0.818 105 E CB 2.555 32.404 29.700 0.248 0.000 1.260 105 E HN 0.489 nan 8.360 nan 0.000 0.416 106 I N 1.726 122.205 120.570 -0.152 0.000 2.352 106 I HA 0.139 4.308 4.170 -0.002 0.000 0.290 106 I C 0.340 176.437 176.117 -0.034 0.000 1.036 106 I CA -0.277 60.840 61.300 -0.304 0.000 1.336 106 I CB 0.560 38.187 38.000 -0.622 0.000 1.407 106 I HN 0.223 nan 8.210 nan 0.000 0.497 107 K N 7.581 128.011 120.400 0.049 0.000 2.350 107 K HA 0.335 4.653 4.320 -0.002 0.000 0.279 107 K C -0.201 176.273 176.600 -0.211 0.000 1.027 107 K CA -0.156 56.146 56.287 0.026 0.000 0.969 107 K CB 0.710 33.268 32.500 0.096 0.000 0.954 107 K HN 0.732 nan 8.250 nan 0.000 0.474 108 R N 0.180 120.366 120.500 -0.522 0.000 2.870 108 R HA 0.336 4.674 4.340 -0.002 0.000 0.262 108 R C -0.992 175.052 176.300 -0.427 0.000 1.112 108 R CA -0.995 54.803 56.100 -0.505 0.000 0.976 108 R CB 0.234 30.180 30.300 -0.589 0.000 1.261 108 R HN 0.561 nan 8.270 nan 0.000 0.453 109 T N -0.886 113.529 114.554 -0.231 0.000 2.899 109 T HA 0.305 4.654 4.350 -0.002 0.000 0.295 109 T C 0.592 175.338 174.700 0.077 0.000 1.033 109 T CA -0.808 61.264 62.100 -0.046 0.000 1.084 109 T CB 1.009 69.869 68.868 -0.013 0.000 0.979 109 T HN 0.323 nan 8.240 nan 0.000 0.532 110 V N 1.918 121.957 119.914 0.208 0.000 2.617 110 V HA 0.401 4.520 4.120 -0.002 0.000 0.304 110 V C 0.747 176.995 176.094 0.257 0.000 1.040 110 V CA 0.389 62.879 62.300 0.317 0.000 1.149 110 V CB -0.328 31.627 31.823 0.221 0.000 0.914 110 V HN 1.249 nan 8.190 nan 0.000 0.487 111 A N 4.854 127.882 122.820 0.347 0.000 2.375 111 A HA 0.811 5.129 4.320 -0.002 0.000 0.295 111 A C -0.026 177.696 177.584 0.230 0.000 1.066 111 A CA -0.156 52.025 52.037 0.239 0.000 0.722 111 A CB 1.224 20.338 19.000 0.191 0.000 1.206 111 A HN 1.353 nan 8.150 nan 0.000 0.435 112 A N 4.301 127.205 122.820 0.141 0.000 2.462 112 A HA 0.647 4.966 4.320 -0.002 0.000 0.243 112 A C -2.139 175.423 177.584 -0.036 0.000 1.076 112 A CA -1.011 51.041 52.037 0.025 0.000 0.773 112 A CB -0.398 18.630 19.000 0.045 0.000 1.010 112 A HN 0.598 nan 8.150 nan 0.000 0.493 113 P HA 0.177 nan 4.420 nan 0.000 0.275 113 P C -0.478 176.791 177.300 -0.053 0.000 1.228 113 P CA -0.143 62.926 63.100 -0.052 0.000 0.786 113 P CB 0.845 32.374 31.700 -0.285 0.000 0.927 114 S N 0.907 116.617 115.700 0.017 0.000 2.513 114 S HA 0.333 4.802 4.470 -0.002 0.000 0.276 114 S C 0.127 174.610 174.600 -0.195 0.000 1.254 114 S CA -0.528 57.611 58.200 -0.103 0.000 1.053 114 S CB 0.397 63.612 63.200 0.025 0.000 0.958 114 S HN 0.191 nan 8.310 nan 0.000 0.491 115 V N 4.524 124.168 119.914 -0.451 0.000 2.513 115 V HA 0.625 4.743 4.120 -0.002 0.000 0.299 115 V C -0.910 174.792 176.094 -0.654 0.000 1.035 115 V CA -0.597 61.489 62.300 -0.357 0.000 0.889 115 V CB 0.898 32.569 31.823 -0.254 0.000 0.988 115 V HN 0.771 nan 8.190 nan 0.000 0.440 116 F N 3.959 123.840 119.950 -0.115 0.000 2.578 116 F HA 0.660 5.185 4.527 -0.002 0.000 0.311 116 F C -0.307 175.276 175.800 -0.361 0.000 1.094 116 F CA -0.553 57.289 58.000 -0.263 0.000 0.923 116 F CB 1.987 40.796 39.000 -0.318 0.000 1.230 116 F HN 0.332 nan 8.300 nan 0.000 0.450 117 I N 2.770 123.195 120.570 -0.243 0.000 2.474 117 I HA 0.605 4.774 4.170 -0.002 0.000 0.294 117 I C -1.706 174.212 176.117 -0.332 0.000 1.005 117 I CA -0.665 60.572 61.300 -0.104 0.000 1.113 117 I CB 1.323 39.432 38.000 0.181 0.000 1.289 117 I HN 0.474 nan 8.210 nan 0.000 0.436 118 F N 7.756 127.846 119.950 0.233 0.000 2.493 118 F HA 0.549 5.075 4.527 -0.002 0.000 0.329 118 F C -2.170 173.586 175.800 -0.073 0.000 1.126 118 F CA -2.100 55.927 58.000 0.045 0.000 0.937 118 F CB 1.464 40.487 39.000 0.039 0.000 1.146 118 F HN 0.269 nan 8.300 nan 0.000 0.442 119 P HA 0.187 nan 4.420 nan 0.000 0.274 119 P C -2.629 174.545 177.300 -0.211 0.000 1.246 119 P CA -1.484 61.282 63.100 -0.557 0.000 0.795 119 P CB 0.108 31.238 31.700 -0.949 0.000 1.006 120 P HA 0.014 nan 4.420 nan 0.000 0.269 120 P C 0.114 177.304 177.300 -0.185 0.000 1.215 120 P CA 0.143 63.089 63.100 -0.256 0.000 0.780 120 P CB 0.214 31.629 31.700 -0.476 0.000 0.898 121 S N 0.677 116.294 115.700 -0.138 0.000 2.592 121 S HA 0.097 4.566 4.470 -0.002 0.000 0.271 121 S C 0.858 175.408 174.600 -0.083 0.000 1.326 121 S CA -0.362 57.781 58.200 -0.096 0.000 1.024 121 S CB 0.403 63.554 63.200 -0.081 0.000 0.921 121 S HN 0.317 nan 8.310 nan 0.000 0.527 122 D N 1.041 121.411 120.400 -0.050 0.000 2.149 122 D HA -0.132 4.507 4.640 -0.002 0.000 0.198 122 D C 1.727 178.007 176.300 -0.033 0.000 0.990 122 D CA 1.483 55.467 54.000 -0.027 0.000 0.839 122 D CB -0.303 40.492 40.800 -0.009 0.000 0.948 122 D HN 0.870 nan 8.370 nan 0.000 0.460 123 E N 0.490 120.667 120.200 -0.038 0.000 2.058 123 E HA -0.245 4.104 4.350 -0.002 0.000 0.194 123 E C 2.014 178.587 176.600 -0.045 0.000 0.997 123 E CA 1.039 57.417 56.400 -0.037 0.000 0.801 123 E CB 0.017 29.695 29.700 -0.038 0.000 0.746 123 E HN 0.282 nan 8.360 nan 0.000 0.450 124 Q N 0.321 120.083 119.800 -0.064 0.000 2.084 124 Q HA -0.173 4.165 4.340 -0.002 0.000 0.202 124 Q C 2.445 178.401 176.000 -0.073 0.000 0.978 124 Q CA 1.178 56.936 55.803 -0.075 0.000 0.844 124 Q CB -0.087 28.590 28.738 -0.102 0.000 0.898 124 Q HN 0.373 nan 8.270 nan 0.000 0.426 125 L N 0.542 121.718 121.223 -0.078 0.000 2.129 125 L HA -0.238 4.100 4.340 -0.002 0.000 0.212 125 L C 2.309 179.166 176.870 -0.022 0.000 1.087 125 L CA 1.437 56.243 54.840 -0.056 0.000 0.757 125 L CB -0.383 41.659 42.059 -0.028 0.000 0.896 125 L HN 0.217 nan 8.230 nan 0.000 0.434 126 K N -0.212 120.175 120.400 -0.020 0.000 2.280 126 K HA -0.130 4.188 4.320 -0.002 0.000 0.202 126 K C 2.167 178.759 176.600 -0.013 0.000 1.047 126 K CA 1.527 57.807 56.287 -0.011 0.000 0.942 126 K CB -0.141 32.352 32.500 -0.012 0.000 0.739 126 K HN 0.385 nan 8.250 nan 0.000 0.457 127 S N -0.676 115.010 115.700 -0.023 0.000 2.527 127 S HA 0.072 4.541 4.470 -0.002 0.000 0.222 127 S C 1.438 176.027 174.600 -0.018 0.000 0.985 127 S CA 0.539 58.725 58.200 -0.022 0.000 0.921 127 S CB 0.277 63.459 63.200 -0.030 0.000 0.772 127 S HN 0.422 nan 8.310 nan 0.000 0.529 128 G N -0.288 108.502 108.800 -0.016 0.000 2.159 128 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.227 128 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.227 128 G C 0.085 174.978 174.900 -0.013 0.000 0.986 128 G CA 0.102 45.198 45.100 -0.006 0.000 0.651 128 G HN 0.693 nan 8.290 nan 0.000 0.523 129 T N 0.176 114.707 114.554 -0.038 0.000 2.893 129 T HA 0.774 5.123 4.350 -0.002 0.000 0.291 129 T C -0.210 174.419 174.700 -0.120 0.000 1.028 129 T CA 0.359 62.424 62.100 -0.059 0.000 0.995 129 T CB 2.017 70.852 68.868 -0.054 0.000 1.051 129 T HN 1.448 nan 8.240 nan 0.000 0.470 130 A N 1.912 124.633 122.820 -0.165 0.000 2.304 130 A HA 0.729 5.048 4.320 -0.002 0.000 0.314 130 A C -0.205 177.224 177.584 -0.259 0.000 1.187 130 A CA -0.666 51.175 52.037 -0.326 0.000 0.810 130 A CB 0.836 19.466 19.000 -0.617 0.000 1.183 130 A HN 0.660 nan 8.150 nan 0.000 0.487 131 S N 1.214 116.773 115.700 -0.236 0.000 2.437 131 S HA 0.548 5.017 4.470 -0.002 0.000 0.305 131 S C -0.290 174.210 174.600 -0.167 0.000 1.109 131 S CA -0.490 57.604 58.200 -0.177 0.000 1.099 131 S CB 1.304 64.437 63.200 -0.111 0.000 1.004 131 S HN 0.588 nan 8.310 nan 0.000 0.475 132 V N 3.961 123.772 119.914 -0.172 0.000 2.417 132 V HA 0.515 4.634 4.120 -0.002 0.000 0.291 132 V C -0.246 175.919 176.094 0.119 0.000 1.024 132 V CA -0.691 61.586 62.300 -0.039 0.000 0.861 132 V CB 1.457 33.209 31.823 -0.118 0.000 0.985 132 V HN 0.654 nan 8.190 nan 0.000 0.436 133 V N 3.624 123.773 119.914 0.392 0.000 2.555 133 V HA 0.481 4.600 4.120 -0.002 0.000 0.302 133 V C -0.251 176.254 176.094 0.685 0.000 1.038 133 V CA -0.501 62.112 62.300 0.522 0.000 0.887 133 V CB 1.877 33.925 31.823 0.374 0.000 0.991 133 V HN 1.019 nan 8.190 nan 0.000 0.434 134 c N 6.673 125.637 118.600 0.607 0.000 2.369 134 c HA 0.784 5.353 4.570 -0.002 0.000 0.322 134 c C -0.674 173.576 174.090 0.268 0.000 1.258 134 c CA -0.601 55.905 56.329 0.295 0.000 1.487 134 c CB 0.477 42.913 42.510 -0.124 0.000 2.165 134 c HN 0.856 nan 8.230 nan 0.000 0.483 135 L N 6.806 128.202 121.223 0.288 0.000 2.296 135 L HA 0.768 5.107 4.340 -0.002 0.000 0.286 135 L C -1.223 175.798 176.870 0.251 0.000 1.023 135 L CA -0.105 54.929 54.840 0.323 0.000 0.812 135 L CB 1.281 43.618 42.059 0.464 0.000 1.223 135 L HN 0.590 nan 8.230 nan 0.000 0.421 136 L N 5.839 127.194 121.223 0.219 0.000 2.294 136 L HA 0.489 4.827 4.340 -0.002 0.000 0.283 136 L C -0.042 177.065 176.870 0.396 0.000 1.015 136 L CA 0.093 55.034 54.840 0.169 0.000 0.831 136 L CB 0.940 42.952 42.059 -0.079 0.000 1.217 136 L HN 0.652 nan 8.230 nan 0.000 0.420 137 N N 3.178 122.097 118.700 0.365 0.000 2.400 137 N HA 0.218 4.957 4.740 -0.002 0.000 0.288 137 N C -0.629 175.060 175.510 0.299 0.000 1.024 137 N CA -0.460 52.794 53.050 0.341 0.000 0.894 137 N CB 0.780 39.474 38.487 0.345 0.000 1.173 137 N HN 0.528 nan 8.380 nan 0.000 0.487 138 N N 2.013 120.818 118.700 0.176 0.000 2.696 138 N HA -0.214 4.525 4.740 -0.002 0.000 0.256 138 N C -1.247 174.340 175.510 0.128 0.000 1.031 138 N CA 0.959 54.053 53.050 0.073 0.000 0.730 138 N CB -1.599 36.933 38.487 0.074 0.000 0.894 138 N HN 0.463 nan 8.380 nan 0.000 0.544 139 F N -1.650 118.348 119.950 0.079 0.000 2.575 139 F HA 0.849 5.375 4.527 -0.002 0.000 0.330 139 F C -0.380 175.587 175.800 0.279 0.000 1.056 139 F CA -1.417 56.606 58.000 0.039 0.000 0.964 139 F CB 1.427 40.277 39.000 -0.250 0.000 1.258 139 F HN 0.030 nan 8.300 nan 0.000 0.484 140 Y N 2.016 122.558 120.300 0.404 0.000 2.436 140 Y HA 0.489 5.038 4.550 -0.002 0.000 0.327 140 Y C -3.011 173.202 175.900 0.522 0.000 1.138 140 Y CA -2.241 56.119 58.100 0.433 0.000 1.042 140 Y CB 2.308 40.903 38.460 0.225 0.000 1.302 140 Y HN 0.534 nan 8.280 nan 0.000 0.439 141 P HA 0.188 nan 4.420 nan 0.000 0.279 141 P C 0.224 177.499 177.300 -0.041 0.000 1.282 141 P CA -0.159 62.531 63.100 -0.683 0.000 0.788 141 P CB 1.148 32.502 31.700 -0.577 0.000 1.139 142 R N -0.252 120.010 120.500 -0.397 0.000 2.120 142 R HA -0.111 4.228 4.340 -0.002 0.000 0.234 142 R C -0.027 176.299 176.300 0.043 0.000 1.123 142 R CA 1.145 56.961 56.100 -0.473 0.000 0.975 142 R CB -0.328 29.342 30.300 -1.050 0.000 0.866 142 R HN 0.458 nan 8.270 nan 0.000 0.446 143 E N 0.402 120.581 120.200 -0.036 0.000 2.351 143 E HA 0.233 4.582 4.350 -0.002 0.000 0.266 143 E C -0.900 175.722 176.600 0.035 0.000 1.031 143 E CA 0.467 56.853 56.400 -0.023 0.000 0.911 143 E CB 1.345 30.992 29.700 -0.088 0.000 0.986 143 E HN 0.391 nan 8.360 nan 0.000 0.446 144 A N 3.456 126.282 122.820 0.010 0.000 2.612 144 A HA 0.604 4.923 4.320 -0.002 0.000 0.293 144 A C -1.269 176.270 177.584 -0.074 0.000 1.075 144 A CA -0.917 51.091 52.037 -0.048 0.000 0.680 144 A CB 1.544 20.411 19.000 -0.222 0.000 1.279 144 A HN 0.407 nan 8.150 nan 0.000 0.411 145 K N 1.661 122.007 120.400 -0.091 0.000 2.450 145 K HA 0.608 4.927 4.320 -0.002 0.000 0.257 145 K C -1.647 174.886 176.600 -0.111 0.000 0.953 145 K CA -0.374 55.867 56.287 -0.077 0.000 0.844 145 K CB 1.494 33.957 32.500 -0.062 0.000 1.103 145 K HN 0.470 nan 8.250 nan 0.000 0.429 146 V N 4.114 123.964 119.914 -0.106 0.000 2.370 146 V HA 0.197 4.316 4.120 -0.002 0.000 0.279 146 V C -0.380 175.626 176.094 -0.147 0.000 1.029 146 V CA -0.633 61.562 62.300 -0.175 0.000 0.870 146 V CB 1.112 32.822 31.823 -0.188 0.000 0.984 146 V HN 0.739 nan 8.190 nan 0.000 0.451 147 Q N 4.341 124.029 119.800 -0.188 0.000 2.333 147 Q HA 0.389 4.728 4.340 -0.002 0.000 0.265 147 Q C -1.381 174.524 176.000 -0.159 0.000 0.989 147 Q CA -0.288 55.452 55.803 -0.104 0.000 0.842 147 Q CB 1.056 29.758 28.738 -0.062 0.000 1.262 147 Q HN 0.648 nan 8.270 nan 0.000 0.451 148 W N 3.820 125.121 121.300 0.001 0.000 2.272 148 W HA 0.410 5.069 4.660 -0.002 0.000 0.318 148 W C 0.052 176.554 176.519 -0.028 0.000 1.255 148 W CA -0.320 57.029 57.345 0.007 0.000 1.200 148 W CB 0.991 30.473 29.460 0.035 0.000 1.170 148 W HN 0.346 nan 8.180 nan 0.000 0.549 149 K N 2.457 122.984 120.400 0.212 0.000 2.345 149 K HA 0.558 4.877 4.320 -0.002 0.000 0.255 149 K C -1.331 175.252 176.600 -0.028 0.000 0.934 149 K CA -1.007 55.313 56.287 0.054 0.000 0.801 149 K CB 2.314 34.803 32.500 -0.019 0.000 1.137 149 K HN 0.116 nan 8.250 nan 0.000 0.424 150 V N 3.295 123.111 119.914 -0.164 0.000 2.357 150 V HA 0.085 4.204 4.120 -0.002 0.000 0.284 150 V C -0.282 175.573 176.094 -0.399 0.000 1.018 150 V CA -0.654 61.385 62.300 -0.434 0.000 0.841 150 V CB 1.164 32.664 31.823 -0.538 0.000 0.991 150 V HN 0.860 nan 8.190 nan 0.000 0.437 151 D N 4.168 124.347 120.400 -0.368 0.000 2.692 151 D HA -0.255 4.384 4.640 -0.002 0.000 0.233 151 D C 0.928 177.152 176.300 -0.126 0.000 1.172 151 D CA 1.427 55.315 54.000 -0.188 0.000 0.636 151 D CB -0.938 39.822 40.800 -0.065 0.000 1.028 151 D HN 1.011 nan 8.370 nan 0.000 0.419 152 N N -2.619 116.007 118.700 -0.125 0.000 2.863 152 N HA -0.262 4.476 4.740 -0.002 0.000 0.245 152 N C 0.023 175.491 175.510 -0.069 0.000 1.001 152 N CA 0.831 53.832 53.050 -0.081 0.000 0.901 152 N CB -0.509 37.941 38.487 -0.060 0.000 1.124 152 N HN 0.477 nan 8.380 nan 0.000 0.582 153 A N 0.976 123.741 122.820 -0.092 0.000 2.309 153 A HA 0.492 4.811 4.320 -0.002 0.000 0.290 153 A C 0.471 178.024 177.584 -0.052 0.000 1.206 153 A CA -0.348 51.646 52.037 -0.072 0.000 0.850 153 A CB 0.477 19.420 19.000 -0.094 0.000 1.118 153 A HN 0.254 nan 8.150 nan 0.000 0.523 154 L N 3.258 124.468 121.223 -0.023 0.000 2.513 154 L HA 0.050 4.389 4.340 -0.002 0.000 0.272 154 L C 0.244 177.126 176.870 0.020 0.000 1.187 154 L CA -0.110 54.734 54.840 0.006 0.000 0.895 154 L CB 0.247 42.309 42.059 0.005 0.000 1.147 154 L HN 0.696 nan 8.230 nan 0.000 0.483 155 Q N 2.424 122.262 119.800 0.064 0.000 2.259 155 Q HA 0.410 4.749 4.340 -0.002 0.000 0.246 155 Q C -0.428 175.618 176.000 0.077 0.000 0.920 155 Q CA -0.118 55.727 55.803 0.069 0.000 0.895 155 Q CB 2.078 30.884 28.738 0.114 0.000 1.220 155 Q HN 0.569 nan 8.270 nan 0.000 0.439 156 S N -0.854 114.876 115.700 0.051 0.000 2.572 156 S HA 0.551 5.020 4.470 -0.002 0.000 0.274 156 S C 0.303 174.924 174.600 0.036 0.000 1.150 156 S CA 0.394 58.623 58.200 0.049 0.000 0.944 156 S CB 0.894 64.115 63.200 0.034 0.000 1.071 156 S HN 0.851 nan 8.310 nan 0.000 0.479 157 G N 3.871 112.696 108.800 0.042 0.000 2.199 157 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.254 157 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.254 157 G C 0.173 175.084 174.900 0.019 0.000 0.982 157 G CA 0.556 45.674 45.100 0.030 0.000 0.632 157 G HN 1.093 nan 8.290 nan 0.000 0.529 158 N N 0.308 119.014 118.700 0.010 0.000 2.328 158 N HA 0.399 5.138 4.740 -0.002 0.000 0.247 158 N C 0.190 175.667 175.510 -0.054 0.000 1.165 158 N CA 0.583 53.620 53.050 -0.022 0.000 0.873 158 N CB 0.311 38.776 38.487 -0.037 0.000 1.125 158 N HN 0.948 nan 8.380 nan 0.000 0.513 159 S N -1.085 114.616 115.700 0.001 0.000 2.569 159 S HA 0.619 5.088 4.470 -0.002 0.000 0.280 159 S C -0.959 173.688 174.600 0.078 0.000 1.111 159 S CA -0.769 57.448 58.200 0.027 0.000 0.887 159 S CB 2.406 65.692 63.200 0.143 0.000 1.095 159 S HN 0.146 nan 8.310 nan 0.000 0.476 160 Q N 0.478 120.335 119.800 0.096 0.000 2.389 160 Q HA 0.494 4.833 4.340 -0.002 0.000 0.277 160 Q C -1.305 174.774 176.000 0.132 0.000 1.082 160 Q CA -0.712 55.148 55.803 0.096 0.000 0.810 160 Q CB 2.733 31.508 28.738 0.061 0.000 1.374 160 Q HN 0.769 nan 8.270 nan 0.000 0.422 161 E N 0.745 121.017 120.200 0.119 0.000 2.244 161 E HA 0.624 4.973 4.350 -0.002 0.000 0.266 161 E C -1.017 175.646 176.600 0.104 0.000 0.914 161 E CA -0.636 55.840 56.400 0.127 0.000 0.794 161 E CB 2.199 31.969 29.700 0.118 0.000 1.210 161 E HN 0.612 nan 8.360 nan 0.000 0.414 162 S N -0.150 115.617 115.700 0.112 0.000 2.618 162 S HA 0.694 5.163 4.470 -0.002 0.000 0.277 162 S C -1.039 173.633 174.600 0.120 0.000 1.138 162 S CA -0.762 57.497 58.200 0.099 0.000 0.844 162 S CB 1.579 64.826 63.200 0.079 0.000 1.127 162 S HN 0.208 nan 8.310 nan 0.000 0.474 163 V N 1.885 121.865 119.914 0.111 0.000 2.709 163 V HA 0.647 4.765 4.120 -0.002 0.000 0.308 163 V C 0.500 176.665 176.094 0.119 0.000 1.062 163 V CA -0.537 61.843 62.300 0.133 0.000 0.901 163 V CB 1.782 33.678 31.823 0.121 0.000 1.003 163 V HN 1.179 nan 8.190 nan 0.000 0.425 164 T N 0.683 115.309 114.554 0.121 0.000 2.860 164 T HA 0.395 4.744 4.350 -0.002 0.000 0.299 164 T C 0.014 174.800 174.700 0.145 0.000 1.045 164 T CA -0.623 61.533 62.100 0.094 0.000 1.071 164 T CB 0.946 69.843 68.868 0.047 0.000 0.985 164 T HN 0.592 nan 8.240 nan 0.000 0.537 165 E N 1.064 121.318 120.200 0.090 0.000 2.392 165 E HA 0.083 4.432 4.350 -0.002 0.000 0.256 165 E C 0.405 176.963 176.600 -0.070 0.000 1.145 165 E CA -0.242 56.209 56.400 0.084 0.000 0.929 165 E CB 0.375 30.103 29.700 0.046 0.000 0.998 165 E HN 0.649 nan 8.360 nan 0.000 0.442 166 Q N 1.158 120.831 119.800 -0.213 0.000 2.308 166 Q HA -0.107 4.232 4.340 -0.002 0.000 0.313 166 Q C -0.353 175.480 176.000 -0.279 0.000 1.075 166 Q CA 0.521 56.036 55.803 -0.481 0.000 0.995 166 Q CB 0.189 28.674 28.738 -0.420 0.000 1.107 166 Q HN 0.333 nan 8.270 nan 0.000 0.380 167 D N 0.647 120.877 120.400 -0.284 0.000 2.455 167 D HA -0.060 4.579 4.640 -0.002 0.000 0.241 167 D C 0.934 177.141 176.300 -0.156 0.000 1.138 167 D CA 0.471 54.366 54.000 -0.174 0.000 0.877 167 D CB 0.836 41.546 40.800 -0.150 0.000 1.187 167 D HN 0.491 nan 8.370 nan 0.000 0.451 168 S N 3.097 118.731 115.700 -0.110 0.000 2.447 168 S HA -0.153 4.316 4.470 -0.002 0.000 0.233 168 S C 1.345 175.889 174.600 -0.093 0.000 1.006 168 S CA 0.763 58.905 58.200 -0.096 0.000 0.957 168 S CB -0.062 63.100 63.200 -0.063 0.000 0.773 168 S HN 0.539 nan 8.310 nan 0.000 0.507 169 K N 1.026 121.373 120.400 -0.088 0.000 2.214 169 K HA 0.069 4.388 4.320 -0.002 0.000 0.201 169 K C 1.028 177.574 176.600 -0.090 0.000 1.049 169 K CA 1.139 57.381 56.287 -0.075 0.000 0.978 169 K CB -0.012 32.455 32.500 -0.055 0.000 0.842 169 K HN 0.568 nan 8.250 nan 0.000 0.474 170 D N -1.187 119.150 120.400 -0.106 0.000 2.469 170 D HA 0.083 4.722 4.640 -0.002 0.000 0.213 170 D C -0.093 176.108 176.300 -0.166 0.000 1.135 170 D CA -0.101 53.830 54.000 -0.114 0.000 0.834 170 D CB 0.648 41.400 40.800 -0.081 0.000 1.009 170 D HN -0.129 nan 8.370 nan 0.000 0.507 171 S N -0.763 114.813 115.700 -0.207 0.000 3.358 171 S HA -0.204 4.265 4.470 -0.002 0.000 0.309 171 S C 0.673 175.078 174.600 -0.324 0.000 1.247 171 S CA 1.185 59.217 58.200 -0.281 0.000 0.961 171 S CB -2.544 60.483 63.200 -0.289 0.000 1.074 171 S HN 0.861 nan 8.310 nan 0.000 0.625 172 T N -1.179 113.207 114.554 -0.279 0.000 2.862 172 T HA 0.698 5.047 4.350 -0.002 0.000 0.276 172 T C -0.190 174.190 174.700 -0.532 0.000 0.974 172 T CA -0.536 61.406 62.100 -0.263 0.000 0.966 172 T CB 0.792 69.591 68.868 -0.115 0.000 1.072 172 T HN 0.186 nan 8.240 nan 0.000 0.538 173 Y N -0.715 119.350 120.300 -0.391 0.000 2.549 173 Y HA 0.639 5.188 4.550 -0.002 0.000 0.339 173 Y C 0.533 176.020 175.900 -0.687 0.000 1.053 173 Y CA -0.917 56.858 58.100 -0.542 0.000 1.105 173 Y CB 2.425 40.464 38.460 -0.701 0.000 1.258 173 Y HN 0.742 nan 8.280 nan 0.000 0.478 174 S N 1.965 117.581 115.700 -0.140 0.000 2.599 174 S HA 0.751 5.219 4.470 -0.002 0.000 0.294 174 S C -1.652 173.095 174.600 0.244 0.000 1.094 174 S CA -0.816 57.435 58.200 0.085 0.000 0.931 174 S CB 1.939 65.205 63.200 0.111 0.000 1.093 174 S HN 0.579 nan 8.310 nan 0.000 0.488 175 L N 2.137 123.604 121.223 0.407 0.000 2.455 175 L HA 0.726 5.065 4.340 -0.002 0.000 0.264 175 L C -0.991 176.028 176.870 0.247 0.000 0.968 175 L CA -0.231 54.806 54.840 0.327 0.000 0.827 175 L CB 1.962 44.264 42.059 0.404 0.000 1.317 175 L HN 0.807 nan 8.230 nan 0.000 0.407 176 S N 2.047 117.868 115.700 0.200 0.000 2.500 176 S HA 0.729 5.198 4.470 -0.002 0.000 0.301 176 S C -0.729 173.996 174.600 0.209 0.000 1.092 176 S CA -0.626 57.697 58.200 0.206 0.000 1.030 176 S CB 1.847 65.159 63.200 0.186 0.000 1.031 176 S HN 0.616 nan 8.310 nan 0.000 0.483 177 S N 1.514 117.375 115.700 0.269 0.000 2.482 177 S HA 0.723 5.192 4.470 -0.002 0.000 0.303 177 S C -0.929 173.965 174.600 0.490 0.000 1.091 177 S CA -0.425 57.991 58.200 0.361 0.000 1.057 177 S CB 1.151 64.582 63.200 0.386 0.000 1.031 177 S HN 0.816 nan 8.310 nan 0.000 0.485 178 T N 4.875 119.625 114.554 0.327 0.000 2.809 178 T HA 0.425 4.774 4.350 -0.002 0.000 0.284 178 T C -0.935 173.709 174.700 -0.094 0.000 0.992 178 T CA -0.399 61.789 62.100 0.147 0.000 0.957 178 T CB 1.043 69.955 68.868 0.073 0.000 0.942 178 T HN 0.534 nan 8.240 nan 0.000 0.439 179 L N 4.026 124.950 121.223 -0.499 0.000 2.264 179 L HA 0.557 4.896 4.340 -0.002 0.000 0.289 179 L C -0.171 176.479 176.870 -0.367 0.000 1.044 179 L CA 0.247 54.660 54.840 -0.711 0.000 0.807 179 L CB 0.953 42.123 42.059 -1.482 0.000 1.192 179 L HN 0.577 nan 8.230 nan 0.000 0.425 180 T N 6.449 120.871 114.554 -0.221 0.000 2.758 180 T HA 0.629 4.978 4.350 -0.002 0.000 0.285 180 T C -0.686 173.962 174.700 -0.088 0.000 0.981 180 T CA -0.444 61.575 62.100 -0.134 0.000 0.965 180 T CB 0.815 69.632 68.868 -0.084 0.000 0.927 180 T HN 0.231 nan 8.240 nan 0.000 0.448 181 L N 2.610 123.795 121.223 -0.063 0.000 2.354 181 L HA 0.599 4.938 4.340 -0.002 0.000 0.264 181 L C 0.888 177.768 176.870 0.016 0.000 1.008 181 L CA -1.022 53.826 54.840 0.013 0.000 0.819 181 L CB 1.569 43.697 42.059 0.115 0.000 1.339 181 L HN 0.792 nan 8.230 nan 0.000 0.420 182 S N 0.482 116.210 115.700 0.047 0.000 2.573 182 S HA 0.088 4.557 4.470 -0.002 0.000 0.277 182 S C 1.116 175.770 174.600 0.089 0.000 1.346 182 S CA -0.100 58.129 58.200 0.048 0.000 1.034 182 S CB 0.918 64.149 63.200 0.052 0.000 0.879 182 S HN 0.731 nan 8.310 nan 0.000 0.528 183 K N 1.512 121.954 120.400 0.069 0.000 2.063 183 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 183 K C 2.204 178.898 176.600 0.157 0.000 1.048 183 K CA 1.464 57.819 56.287 0.113 0.000 0.928 183 K CB -0.911 31.629 32.500 0.067 0.000 0.713 183 K HN 0.794 nan 8.250 nan 0.000 0.442 184 A N 1.613 124.497 122.820 0.106 0.000 1.877 184 A HA -0.205 4.114 4.320 -0.002 0.000 0.216 184 A C 1.734 179.387 177.584 0.115 0.000 1.186 184 A CA 2.082 54.173 52.037 0.090 0.000 0.620 184 A CB -0.664 18.371 19.000 0.059 0.000 0.822 184 A HN 0.421 nan 8.150 nan 0.000 0.443 185 D N -1.800 118.688 120.400 0.146 0.000 2.117 185 D HA -0.146 4.493 4.640 -0.002 0.000 0.197 185 D C 1.690 178.179 176.300 0.314 0.000 0.987 185 D CA 1.500 55.623 54.000 0.205 0.000 0.829 185 D CB -0.495 40.416 40.800 0.186 0.000 0.961 185 D HN 0.577 nan 8.370 nan 0.000 0.460 186 Y N 1.842 122.249 120.300 0.178 0.000 2.165 186 Y HA -0.180 4.369 4.550 -0.002 0.000 0.286 186 Y C 1.807 177.855 175.900 0.248 0.000 1.155 186 Y CA 1.660 59.894 58.100 0.223 0.000 1.164 186 Y CB -0.092 38.407 38.460 0.064 0.000 0.978 186 Y HN -0.001 nan 8.280 nan 0.000 0.513 187 E N -0.366 119.895 120.200 0.101 0.000 2.482 187 E HA -0.101 4.248 4.350 -0.002 0.000 0.196 187 E C 1.606 178.175 176.600 -0.052 0.000 1.047 187 E CA 0.331 56.724 56.400 -0.012 0.000 0.869 187 E CB -0.004 29.734 29.700 0.063 0.000 0.836 187 E HN 0.466 nan 8.360 nan 0.000 0.520 188 K N -0.038 120.325 120.400 -0.062 0.000 2.487 188 K HA 0.049 4.367 4.320 -0.002 0.000 0.192 188 K C -0.167 176.105 176.600 -0.547 0.000 1.027 188 K CA 0.391 56.517 56.287 -0.269 0.000 1.054 188 K CB 0.251 32.562 32.500 -0.313 0.000 0.824 188 K HN 0.145 nan 8.250 nan 0.000 0.510 189 H N -1.512 117.523 119.070 -0.059 0.000 2.895 189 H HA 0.183 4.738 4.556 -0.002 0.000 0.373 189 H C 0.397 175.653 175.328 -0.121 0.000 1.174 189 H CA -0.733 55.238 56.048 -0.128 0.000 1.144 189 H CB 2.243 31.869 29.762 -0.227 0.000 1.793 189 H HN -0.235 nan 8.280 nan 0.000 0.551 190 K N 0.889 121.265 120.400 -0.041 0.000 2.216 190 K HA 0.234 4.553 4.320 -0.002 0.000 0.207 190 K C -0.392 176.164 176.600 -0.074 0.000 1.041 190 K CA 0.426 56.699 56.287 -0.024 0.000 0.966 190 K CB 0.675 33.160 32.500 -0.024 0.000 0.955 190 K HN 0.280 nan 8.250 nan 0.000 0.468 191 V N 2.734 122.505 119.914 -0.239 0.000 2.383 191 V HA 0.243 4.362 4.120 -0.002 0.000 0.275 191 V C -1.172 174.597 176.094 -0.541 0.000 1.036 191 V CA -0.578 61.560 62.300 -0.269 0.000 0.889 191 V CB 0.626 32.348 31.823 -0.169 0.000 0.985 191 V HN 0.147 nan 8.190 nan 0.000 0.459 192 Y N 3.057 123.088 120.300 -0.449 0.000 2.328 192 Y HA 0.740 5.289 4.550 -0.002 0.000 0.337 192 Y C 0.342 176.097 175.900 -0.241 0.000 0.966 192 Y CA -0.441 57.428 58.100 -0.385 0.000 1.136 192 Y CB 1.980 40.034 38.460 -0.677 0.000 1.170 192 Y HN 0.723 nan 8.280 nan 0.000 0.470 193 A N 2.033 124.904 122.820 0.086 0.000 2.414 193 A HA 0.652 4.971 4.320 -0.002 0.000 0.306 193 A C -1.499 176.071 177.584 -0.024 0.000 1.054 193 A CA -0.729 51.322 52.037 0.023 0.000 0.724 193 A CB 1.076 20.047 19.000 -0.049 0.000 1.267 193 A HN 0.838 nan 8.150 nan 0.000 0.418 194 c N 2.098 120.564 118.600 -0.224 0.000 2.281 194 c HA 0.706 5.275 4.570 -0.002 0.000 0.323 194 c C -0.154 173.735 174.090 -0.335 0.000 1.270 194 c CA -0.304 55.693 56.329 -0.553 0.000 1.559 194 c CB -0.351 41.738 42.510 -0.702 0.000 2.239 194 c HN 0.910 nan 8.230 nan 0.000 0.488 195 E N 4.537 124.555 120.200 -0.303 0.000 2.133 195 E HA 0.613 4.962 4.350 -0.002 0.000 0.274 195 E C -1.342 175.135 176.600 -0.206 0.000 0.930 195 E CA -0.384 55.895 56.400 -0.201 0.000 0.770 195 E CB 1.430 31.047 29.700 -0.138 0.000 1.104 195 E HN 0.629 nan 8.360 nan 0.000 0.403 196 V N 4.183 123.989 119.914 -0.180 0.000 2.448 196 V HA 0.336 4.455 4.120 -0.002 0.000 0.295 196 V C -0.196 175.825 176.094 -0.123 0.000 1.025 196 V CA -0.613 61.582 62.300 -0.175 0.000 0.859 196 V CB 1.874 33.574 31.823 -0.206 0.000 0.988 196 V HN 0.740 nan 8.190 nan 0.000 0.431 197 T N 4.865 119.357 114.554 -0.103 0.000 2.797 197 T HA 0.589 4.938 4.350 -0.002 0.000 0.279 197 T C -0.793 173.893 174.700 -0.023 0.000 0.991 197 T CA -0.311 61.751 62.100 -0.063 0.000 0.979 197 T CB 0.648 69.478 68.868 -0.064 0.000 0.943 197 T HN 0.782 nan 8.240 nan 0.000 0.444 198 H N 1.479 120.477 119.070 -0.120 0.000 3.094 198 H HA 0.167 4.722 4.556 -0.002 0.000 0.346 198 H C 0.526 175.820 175.328 -0.057 0.000 1.238 198 H CA -0.438 55.541 56.048 -0.114 0.000 1.209 198 H CB 1.929 31.590 29.762 -0.168 0.000 1.911 198 H HN 0.694 nan 8.280 nan 0.000 0.540 199 Q N 2.339 121.786 119.800 -0.589 0.000 2.152 199 Q HA -0.109 4.230 4.340 -0.002 0.000 0.206 199 Q C 1.445 177.422 176.000 -0.037 0.000 0.985 199 Q CA 2.179 57.809 55.803 -0.288 0.000 0.863 199 Q CB -0.274 28.269 28.738 -0.325 0.000 0.904 199 Q HN 0.813 nan 8.270 nan 0.000 0.422 200 G N 0.032 108.956 108.800 0.206 0.000 2.598 200 G HA2 0.049 4.008 3.960 -0.002 0.000 0.215 200 G HA3 0.049 4.008 3.960 -0.002 0.000 0.215 200 G C 0.299 175.284 174.900 0.141 0.000 1.131 200 G CA -0.053 45.195 45.100 0.247 0.000 0.785 200 G HN 0.193 nan 8.290 nan 0.000 0.539 201 L N 1.355 122.646 121.223 0.113 0.000 2.296 201 L HA 0.233 4.572 4.340 -0.002 0.000 0.286 201 L C 1.529 178.407 176.870 0.014 0.000 1.023 201 L CA -0.565 54.302 54.840 0.044 0.000 0.812 201 L CB 2.045 44.118 42.059 0.023 0.000 1.223 201 L HN 0.143 nan 8.230 nan 0.000 0.421 202 S N 0.254 115.957 115.700 0.005 0.000 2.453 202 S HA 0.001 4.470 4.470 -0.002 0.000 0.231 202 S C 0.641 175.233 174.600 -0.013 0.000 1.005 202 S CA 0.323 58.521 58.200 -0.004 0.000 0.949 202 S CB -0.162 63.037 63.200 -0.003 0.000 0.774 202 S HN 0.706 nan 8.310 nan 0.000 0.510 203 S N -0.081 115.608 115.700 -0.019 0.000 2.570 203 S HA 0.647 5.116 4.470 -0.002 0.000 0.270 203 S C -3.553 171.026 174.600 -0.036 0.000 1.149 203 S CA -1.625 56.559 58.200 -0.027 0.000 0.837 203 S CB 0.666 63.849 63.200 -0.027 0.000 1.124 203 S HN -0.009 nan 8.310 nan 0.000 0.465 204 P HA 0.248 nan 4.420 nan 0.000 0.265 204 P C -0.937 176.322 177.300 -0.070 0.000 1.193 204 P CA -0.295 62.769 63.100 -0.060 0.000 0.765 204 P CB 0.343 32.004 31.700 -0.064 0.000 0.823 205 V N 4.198 124.059 119.914 -0.087 0.000 2.439 205 V HA 0.250 4.369 4.120 -0.002 0.000 0.282 205 V C 0.417 176.440 176.094 -0.119 0.000 1.039 205 V CA 0.143 62.383 62.300 -0.101 0.000 0.913 205 V CB 1.372 33.125 31.823 -0.116 0.000 0.983 205 V HN 0.532 nan 8.190 nan 0.000 0.460 206 T N 6.026 120.516 114.554 -0.107 0.000 2.779 206 T HA 0.471 4.820 4.350 -0.002 0.000 0.280 206 T C -0.408 174.230 174.700 -0.104 0.000 0.987 206 T CA -0.791 61.243 62.100 -0.111 0.000 0.966 206 T CB 0.951 69.767 68.868 -0.088 0.000 0.933 206 T HN 0.406 nan 8.240 nan 0.000 0.442 207 K N 2.558 122.889 120.400 -0.114 0.000 2.270 207 K HA 0.723 5.042 4.320 -0.002 0.000 0.255 207 K C -0.348 176.239 176.600 -0.021 0.000 0.936 207 K CA -0.704 55.536 56.287 -0.078 0.000 0.809 207 K CB 1.981 34.414 32.500 -0.111 0.000 1.131 207 K HN 0.781 nan 8.250 nan 0.000 0.427 208 S N 1.288 117.007 115.700 0.032 0.000 2.588 208 S HA 0.820 5.289 4.470 -0.002 0.000 0.275 208 S C -0.728 173.978 174.600 0.177 0.000 1.130 208 S CA -0.934 57.297 58.200 0.051 0.000 0.855 208 S CB 1.127 64.317 63.200 -0.017 0.000 1.116 208 S HN 0.472 nan 8.310 nan 0.000 0.472 209 F N -0.690 119.345 119.950 0.142 0.000 2.620 209 F HA 0.742 5.268 4.527 -0.002 0.000 0.320 209 F C -1.039 174.865 175.800 0.173 0.000 1.069 209 F CA -1.169 56.914 58.000 0.137 0.000 0.953 209 F CB 1.033 40.118 39.000 0.142 0.000 1.322 209 F HN 0.468 nan 8.300 nan 0.000 0.479 210 N N 1.649 120.550 118.700 0.335 0.000 2.419 210 N HA 0.221 4.960 4.740 -0.002 0.000 0.277 210 N C -0.790 174.981 175.510 0.435 0.000 1.006 210 N CA -0.649 52.552 53.050 0.251 0.000 0.923 210 N CB 1.865 40.440 38.487 0.146 0.000 1.140 210 N HN 0.723 nan 8.380 nan 0.000 0.488 211 R N 1.171 121.909 120.500 0.397 0.000 2.501 211 R HA 0.047 4.386 4.340 -0.002 0.000 0.319 211 R C 0.839 177.271 176.300 0.219 0.000 0.913 211 R CA 1.363 57.676 56.100 0.356 0.000 1.104 211 R CB -0.529 29.835 30.300 0.106 0.000 0.901 211 R HN 0.890 nan 8.270 nan 0.000 0.407 212 G N 2.652 111.579 108.800 0.212 0.000 2.179 212 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.220 212 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.220 212 G C 0.023 174.991 174.900 0.112 0.000 0.990 212 G CA 0.096 45.275 45.100 0.131 0.000 0.646 212 G HN 0.620 nan 8.290 nan 0.000 0.517 213 E N 0.000 120.287 120.200 0.145 0.000 2.725 213 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 213 E CA 0.000 56.470 56.400 0.117 0.000 0.976 213 E CB 0.000 29.785 29.700 0.142 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440