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 3aoi_1_A DATA FIRST_RESID 7 DATA SEQUENCE KAPVFTVRTQ GREYGEFVLE PLERGFGVTL GNPLRRILLS SIPGTAVTSV DATA SEQUENCE YIEDVLHEFS TIPGVKEDVV EIILNLKELV VRFLNPSLQT VTLLLKAEGP DATA SEQUENCE KEVKARDFLP VADVEIMNPD LHIATLEEGG RLNMEVRVDR GVGYVPAEKH DATA SEQUENCE GIKDRINAIP VDAVFSPVRR VAFQVEDTRL GQRTDLDKLT LRIWTDGSVT DATA SEQUENCE PLEALNQAVE ILREHLTYFS NPQ 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.614 176.600 0.024 0.000 0.988 7 K CA 0.000 56.298 56.287 0.019 0.000 0.838 7 K CB 0.000 32.510 32.500 0.016 0.000 1.064 8 A N 4.398 127.235 122.820 0.029 0.000 2.437 8 A HA 0.602 4.922 4.320 0.000 0.000 0.293 8 A C -2.695 174.916 177.584 0.045 0.000 1.038 8 A CA -1.264 50.793 52.037 0.034 0.000 0.708 8 A CB 1.125 20.143 19.000 0.029 0.000 1.251 8 A HN 0.436 nan 8.150 nan 0.000 0.409 9 P HA -0.048 nan 4.420 nan 0.000 0.228 9 P C -0.080 177.277 177.300 0.094 0.000 1.031 9 P CA 0.612 63.751 63.100 0.065 0.000 0.917 9 P CB -0.106 31.621 31.700 0.045 0.000 0.847 10 V N 6.027 125.998 119.914 0.095 0.000 2.242 10 V HA -0.041 4.079 4.120 0.000 0.000 0.242 10 V C 0.656 176.854 176.094 0.174 0.000 1.240 10 V CA -0.193 62.169 62.300 0.103 0.000 1.211 10 V CB -1.427 30.433 31.823 0.063 0.000 1.338 10 V HN 0.368 nan 8.190 nan 0.000 0.499 11 F N 5.873 125.832 119.950 0.014 0.000 2.502 11 F HA 0.292 4.820 4.527 0.001 0.000 0.361 11 F C 1.014 176.832 175.800 0.030 0.000 1.157 11 F CA -0.479 57.534 58.000 0.021 0.000 1.096 11 F CB -0.074 38.928 39.000 0.002 0.000 1.141 11 F HN 0.544 nan 8.300 nan 0.000 0.579 12 T N 3.195 117.713 114.554 -0.060 0.000 2.944 12 T HA 0.822 5.172 4.350 0.000 0.000 0.284 12 T C -0.674 173.824 174.700 -0.337 0.000 1.010 12 T CA -0.741 61.234 62.100 -0.209 0.000 1.025 12 T CB 1.870 70.699 68.868 -0.064 0.000 1.079 12 T HN 0.328 nan 8.240 nan 0.000 0.516 13 V N 1.272 121.026 119.914 -0.266 0.000 2.808 13 V HA 0.599 4.720 4.120 0.000 0.000 0.308 13 V C -0.506 175.496 176.094 -0.153 0.000 1.099 13 V CA -1.080 61.108 62.300 -0.187 0.000 0.920 13 V CB 2.187 33.894 31.823 -0.194 0.000 1.014 13 V HN 0.946 nan 8.190 nan 0.000 0.425 14 R N 1.560 121.943 120.500 -0.194 0.000 2.607 14 R HA 0.460 4.800 4.340 0.000 0.000 0.278 14 R C -0.638 175.508 176.300 -0.258 0.000 1.637 14 R CA -0.307 55.669 56.100 -0.206 0.000 1.325 14 R CB 1.798 31.958 30.300 -0.232 0.000 1.211 14 R HN 0.750 nan 8.270 nan 0.000 0.565 15 T N 1.114 115.574 114.554 -0.156 0.000 2.758 15 T HA 0.200 4.550 4.350 0.000 0.000 0.285 15 T C -0.556 174.104 174.700 -0.066 0.000 0.981 15 T CA -0.456 61.571 62.100 -0.121 0.000 0.965 15 T CB 1.078 69.932 68.868 -0.024 0.000 0.927 15 T HN 0.198 nan 8.240 nan 0.000 0.448 16 Q N 3.356 123.128 119.800 -0.048 0.000 2.357 16 Q HA 0.560 4.900 4.340 0.000 0.000 0.266 16 Q C 0.583 176.621 176.000 0.062 0.000 1.021 16 Q CA 0.632 56.444 55.803 0.014 0.000 0.784 16 Q CB 0.954 29.713 28.738 0.034 0.000 1.243 16 Q HN 1.268 nan 8.270 nan 0.000 0.465 17 G N 3.571 112.403 108.800 0.052 0.000 2.593 17 G HA2 -0.294 3.666 3.960 0.000 0.000 0.237 17 G HA3 -0.294 3.666 3.960 0.000 0.000 0.237 17 G C 0.167 175.110 174.900 0.071 0.000 1.312 17 G CA 0.064 45.203 45.100 0.065 0.000 0.896 17 G HN 0.654 nan 8.290 nan 0.000 0.574 18 R N 0.314 120.862 120.500 0.082 0.000 2.404 18 R HA 0.262 4.602 4.340 0.000 0.000 0.237 18 R C 1.786 178.155 176.300 0.114 0.000 0.907 18 R CA 0.925 57.076 56.100 0.086 0.000 1.063 18 R CB 0.451 30.792 30.300 0.070 0.000 1.134 18 R HN 0.512 nan 8.270 nan 0.000 0.529 19 E N 0.777 121.059 120.200 0.138 0.000 2.035 19 E HA -0.010 4.340 4.350 0.000 0.000 0.191 19 E C 0.180 176.921 176.600 0.235 0.000 0.966 19 E CA 0.674 57.187 56.400 0.188 0.000 0.823 19 E CB -0.220 29.596 29.700 0.194 0.000 0.791 19 E HN 0.184 nan 8.360 nan 0.000 0.459 20 Y N 0.218 120.541 120.300 0.038 0.000 2.336 20 Y HA 0.415 4.965 4.550 0.000 0.000 0.331 20 Y C 0.151 175.918 175.900 -0.221 0.000 1.211 20 Y CA -0.263 57.739 58.100 -0.162 0.000 1.346 20 Y CB 0.882 39.271 38.460 -0.118 0.000 1.271 20 Y HN 0.122 nan 8.280 nan 0.000 0.538 21 G N 4.915 113.507 108.800 -0.348 0.000 3.148 21 G HA2 0.120 4.080 3.960 0.000 0.000 0.300 21 G HA3 0.120 4.080 3.960 0.000 0.000 0.300 21 G C -1.712 172.391 174.900 -1.329 0.000 2.403 21 G CA -0.672 44.039 45.100 -0.647 0.000 0.763 21 G HN 0.582 nan 8.290 nan 0.000 0.371 22 E N 0.633 120.143 120.200 -1.150 0.000 2.373 22 E HA 0.595 4.946 4.350 0.000 0.000 0.267 22 E C -0.777 175.243 176.600 -0.967 0.000 1.032 22 E CA 0.193 56.019 56.400 -0.958 0.000 0.889 22 E CB 0.732 30.055 29.700 -0.629 0.000 0.984 22 E HN 0.268 nan 8.360 nan 0.000 0.425 23 F N 2.360 122.304 119.950 -0.010 0.000 2.539 23 F HA 0.353 4.880 4.527 0.000 0.000 0.328 23 F C -0.687 175.218 175.800 0.176 0.000 1.148 23 F CA -1.007 57.093 58.000 0.166 0.000 0.940 23 F CB 1.018 40.228 39.000 0.350 0.000 1.194 23 F HN 0.066 nan 8.300 nan 0.000 0.438 24 V N 4.578 124.679 119.914 0.312 0.000 2.483 24 V HA 0.661 4.781 4.120 0.000 0.000 0.295 24 V C -0.834 175.448 176.094 0.313 0.000 1.035 24 V CA -0.768 61.665 62.300 0.221 0.000 0.896 24 V CB 2.038 33.918 31.823 0.096 0.000 0.986 24 V HN 0.608 nan 8.190 nan 0.000 0.447 25 L N 5.129 126.482 121.223 0.216 0.000 2.528 25 L HA 0.815 5.155 4.340 0.000 0.000 0.267 25 L C -0.896 176.039 176.870 0.108 0.000 0.961 25 L CA 0.156 55.104 54.840 0.180 0.000 0.866 25 L CB 1.597 43.721 42.059 0.108 0.000 1.248 25 L HN 0.890 nan 8.230 nan 0.000 0.404 26 E N 4.226 124.482 120.200 0.094 0.000 2.416 26 E HA 0.598 4.948 4.350 0.000 0.000 0.280 26 E C -3.235 173.399 176.600 0.057 0.000 1.055 26 E CA -1.869 54.571 56.400 0.067 0.000 0.825 26 E CB 1.474 31.209 29.700 0.058 0.000 1.312 26 E HN 0.259 nan 8.360 nan 0.000 0.452 27 P HA 0.564 nan 4.420 nan 0.000 0.278 27 P C -0.774 176.552 177.300 0.043 0.000 1.266 27 P CA -0.508 62.613 63.100 0.036 0.000 0.807 27 P CB 0.662 32.374 31.700 0.021 0.000 1.094 28 L N 0.304 121.548 121.223 0.034 0.000 2.434 28 L HA 0.334 4.674 4.340 0.000 0.000 0.260 28 L C 0.018 176.858 176.870 -0.050 0.000 0.983 28 L CA -0.705 54.165 54.840 0.051 0.000 0.820 28 L CB 2.046 44.169 42.059 0.106 0.000 1.361 28 L HN 0.168 nan 8.230 nan 0.000 0.410 29 E N 3.765 123.878 120.200 -0.146 0.000 1.932 29 E HA 0.082 4.432 4.350 0.000 0.000 0.275 29 E C -0.392 175.826 176.600 -0.637 0.000 1.159 29 E CA -0.183 56.002 56.400 -0.359 0.000 0.905 29 E CB 0.300 29.810 29.700 -0.317 0.000 1.059 29 E HN 0.358 nan 8.360 nan 0.000 0.400 30 R N 2.180 122.476 120.500 -0.340 0.000 2.837 30 R HA -0.249 4.092 4.340 0.000 0.000 0.264 30 R C 0.576 176.708 176.300 -0.281 0.000 0.906 30 R CA 1.049 56.987 56.100 -0.270 0.000 0.711 30 R CB -1.829 28.337 30.300 -0.224 0.000 1.701 30 R HN 0.964 nan 8.270 nan 0.000 0.514 31 G N 0.503 109.219 108.800 -0.140 0.000 2.144 31 G HA2 -0.314 3.647 3.960 0.000 0.000 0.218 31 G HA3 -0.314 3.647 3.960 0.000 0.000 0.218 31 G C 0.720 175.721 174.900 0.168 0.000 0.988 31 G CA 0.170 45.268 45.100 -0.004 0.000 0.659 31 G HN 0.527 nan 8.290 nan 0.000 0.522 32 F N 0.697 120.644 119.950 -0.006 0.000 2.569 32 F HA 0.162 4.689 4.527 0.000 0.000 0.295 32 F C 2.717 178.489 175.800 -0.047 0.000 1.115 32 F CA 0.390 58.375 58.000 -0.026 0.000 1.450 32 F CB 0.150 39.135 39.000 -0.025 0.000 1.107 32 F HN 0.282 nan 8.300 nan 0.000 0.563 33 G N 0.067 108.963 108.800 0.160 0.000 2.469 33 G HA2 -0.281 3.680 3.960 0.000 0.000 0.220 33 G HA3 -0.281 3.680 3.960 0.000 0.000 0.220 33 G C 1.654 176.535 174.900 -0.032 0.000 1.136 33 G CA 1.207 46.349 45.100 0.070 0.000 0.759 33 G HN 0.304 nan 8.290 nan 0.000 0.562 34 V N 0.411 120.340 119.914 0.026 0.000 2.649 34 V HA -0.038 4.082 4.120 0.000 0.000 0.248 34 V C 2.878 178.909 176.094 -0.105 0.000 1.054 34 V CA 2.503 64.773 62.300 -0.050 0.000 1.073 34 V CB -0.491 31.408 31.823 0.127 0.000 0.699 34 V HN 0.371 nan 8.190 nan 0.000 0.463 35 T N 0.615 115.172 114.554 0.004 0.000 2.881 35 T HA -0.061 4.290 4.350 0.000 0.000 0.270 35 T C 1.682 176.312 174.700 -0.117 0.000 1.068 35 T CA 1.828 63.910 62.100 -0.029 0.000 1.131 35 T CB -0.097 68.765 68.868 -0.009 0.000 0.871 35 T HN 0.388 nan 8.240 nan 0.000 0.479 36 L N -0.048 121.086 121.223 -0.148 0.000 2.262 36 L HA 0.230 4.570 4.340 0.000 0.000 0.197 36 L C 3.019 179.728 176.870 -0.269 0.000 1.073 36 L CA 0.761 55.495 54.840 -0.177 0.000 0.800 36 L CB -0.958 41.016 42.059 -0.142 0.000 0.987 36 L HN 0.302 nan 8.230 nan 0.000 0.470 37 G N 0.584 109.114 108.800 -0.450 0.000 2.574 37 G HA2 -0.425 3.535 3.960 0.000 0.000 0.220 37 G HA3 -0.425 3.535 3.960 0.000 0.000 0.220 37 G C 1.292 175.732 174.900 -0.767 0.000 1.173 37 G CA 1.715 46.305 45.100 -0.851 0.000 0.772 37 G HN 0.376 nan 8.290 nan 0.000 0.585 38 N N 1.017 119.336 118.700 -0.636 0.000 2.135 38 N HA -0.003 4.738 4.740 0.000 0.000 0.186 38 N C -0.146 175.329 175.510 -0.058 0.000 1.027 38 N CA 1.168 54.118 53.050 -0.166 0.000 0.849 38 N CB -0.528 37.953 38.487 -0.010 0.000 1.002 38 N HN 0.212 nan 8.380 nan 0.000 0.425 39 P HA -0.114 nan 4.420 nan 0.000 0.215 39 P C 1.302 178.591 177.300 -0.018 0.000 1.153 39 P CA 1.118 64.199 63.100 -0.032 0.000 0.853 39 P CB -0.032 31.641 31.700 -0.044 0.000 0.788 40 L N -0.968 120.225 121.223 -0.050 0.000 2.083 40 L HA -0.164 4.176 4.340 0.000 0.000 0.209 40 L C 2.874 179.760 176.870 0.028 0.000 1.083 40 L CA 1.461 56.285 54.840 -0.026 0.000 0.752 40 L CB -0.703 41.320 42.059 -0.060 0.000 0.899 40 L HN -0.066 nan 8.230 nan 0.000 0.433 41 R N 0.698 121.229 120.500 0.050 0.000 2.070 41 R HA -0.154 4.186 4.340 0.000 0.000 0.233 41 R C 2.438 178.800 176.300 0.104 0.000 1.137 41 R CA 1.429 57.602 56.100 0.122 0.000 0.945 41 R CB -0.138 30.287 30.300 0.208 0.000 0.845 41 R HN 0.272 nan 8.270 nan 0.000 0.430 42 R N 0.078 120.627 120.500 0.082 0.000 2.159 42 R HA -0.102 4.238 4.340 0.000 0.000 0.237 42 R C 2.221 178.562 176.300 0.069 0.000 1.131 42 R CA 1.550 57.694 56.100 0.073 0.000 0.982 42 R CB -0.227 30.107 30.300 0.057 0.000 0.868 42 R HN 0.377 nan 8.270 nan 0.000 0.453 43 I N 0.171 120.779 120.570 0.063 0.000 2.296 43 I HA -0.203 3.967 4.170 0.000 0.000 0.242 43 I C 2.167 178.325 176.117 0.069 0.000 1.087 43 I CA 0.753 62.092 61.300 0.065 0.000 1.393 43 I CB -0.355 37.676 38.000 0.052 0.000 1.093 43 I HN 0.028 nan 8.210 nan 0.000 0.421 44 L N 0.363 121.629 121.223 0.071 0.000 2.151 44 L HA -0.276 4.064 4.340 0.000 0.000 0.215 44 L C 2.348 179.277 176.870 0.099 0.000 1.084 44 L CA 1.467 56.359 54.840 0.087 0.000 0.764 44 L CB -0.369 41.755 42.059 0.110 0.000 0.891 44 L HN 0.300 nan 8.230 nan 0.000 0.435 45 L N -1.860 119.423 121.223 0.099 0.000 2.253 45 L HA -0.018 4.322 4.340 0.000 0.000 0.205 45 L C 2.573 179.499 176.870 0.094 0.000 1.078 45 L CA 1.524 56.424 54.840 0.099 0.000 0.805 45 L CB -0.503 41.613 42.059 0.096 0.000 0.963 45 L HN 0.267 nan 8.230 nan 0.000 0.459 46 S N -2.577 113.175 115.700 0.087 0.000 2.441 46 S HA 0.025 4.496 4.470 0.000 0.000 0.224 46 S C 1.832 176.488 174.600 0.094 0.000 1.043 46 S CA 0.635 58.889 58.200 0.089 0.000 0.948 46 S CB -0.197 63.049 63.200 0.077 0.000 0.810 46 S HN 0.264 nan 8.310 nan 0.000 0.504 47 S N 2.011 117.761 115.700 0.084 0.000 2.441 47 S HA 0.340 4.810 4.470 0.000 0.000 0.224 47 S C 0.680 175.316 174.600 0.061 0.000 1.043 47 S CA -0.202 58.043 58.200 0.075 0.000 0.948 47 S CB -0.373 62.870 63.200 0.073 0.000 0.810 47 S HN 0.403 nan 8.310 nan 0.000 0.504 48 I N 4.882 125.490 120.570 0.063 0.000 2.821 48 I HA 0.086 4.256 4.170 0.000 0.000 0.294 48 I C -2.222 173.929 176.117 0.056 0.000 1.210 48 I CA -2.043 59.288 61.300 0.052 0.000 1.430 48 I CB -0.875 37.163 38.000 0.063 0.000 1.356 48 I HN 0.091 nan 8.210 nan 0.000 0.563 49 P HA 0.436 nan 4.420 nan 0.000 0.282 49 P C -0.113 177.190 177.300 0.005 0.000 1.249 49 P CA -0.040 63.056 63.100 -0.007 0.000 0.806 49 P CB 2.415 34.088 31.700 -0.046 0.000 0.984 50 G N 0.904 109.708 108.800 0.008 0.000 2.894 50 G HA2 0.653 4.613 3.960 0.000 0.000 0.164 50 G HA3 0.653 4.613 3.960 0.000 0.000 0.164 50 G C -1.064 173.854 174.900 0.030 0.000 1.180 50 G CA -0.220 44.894 45.100 0.024 0.000 0.997 50 G HN 0.722 nan 8.290 nan 0.000 0.572 51 T N -2.937 111.681 114.554 0.106 0.000 2.896 51 T HA 0.894 5.244 4.350 0.000 0.000 0.297 51 T C -0.656 174.164 174.700 0.201 0.000 1.108 51 T CA 0.215 62.385 62.100 0.118 0.000 1.004 51 T CB 1.845 70.526 68.868 -0.312 0.000 1.159 51 T HN 2.283 nan 8.240 nan 0.000 0.499 52 A N 0.954 123.901 122.820 0.212 0.000 2.597 52 A HA 0.625 4.945 4.320 0.000 0.000 0.292 52 A C -0.934 176.673 177.584 0.037 0.000 1.057 52 A CA -0.847 51.191 52.037 0.000 0.000 0.674 52 A CB 1.080 19.870 19.000 -0.350 0.000 1.278 52 A HN 1.215 nan 8.150 nan 0.000 0.416 53 V N 2.373 122.279 119.914 -0.013 0.000 2.403 53 V HA 0.182 4.302 4.120 0.000 0.000 0.265 53 V C 1.246 177.331 176.094 -0.014 0.000 1.034 53 V CA 1.075 63.379 62.300 0.005 0.000 1.036 53 V CB 0.003 31.832 31.823 0.010 0.000 1.032 53 V HN 0.980 nan 8.190 nan 0.000 0.478 54 T N 2.084 116.633 114.554 -0.008 0.000 3.035 54 T HA 0.058 4.408 4.350 0.000 0.000 0.259 54 T C 0.747 175.362 174.700 -0.142 0.000 1.078 54 T CA 0.884 62.927 62.100 -0.096 0.000 1.132 54 T CB 0.224 69.039 68.868 -0.088 0.000 0.900 54 T HN 0.607 nan 8.240 nan 0.000 0.480 55 S N -0.112 115.555 115.700 -0.055 0.000 2.552 55 S HA 0.603 5.073 4.470 0.000 0.000 0.272 55 S C -1.823 172.794 174.600 0.028 0.000 1.150 55 S CA -0.728 57.456 58.200 -0.026 0.000 0.849 55 S CB 1.465 64.635 63.200 -0.049 0.000 1.113 55 S HN 0.022 nan 8.310 nan 0.000 0.458 56 V N 3.145 123.094 119.914 0.058 0.000 3.078 56 V HA 0.711 4.831 4.120 0.000 0.000 0.311 56 V C -1.703 174.493 176.094 0.170 0.000 1.138 56 V CA -0.753 61.603 62.300 0.094 0.000 1.007 56 V CB 1.969 33.829 31.823 0.061 0.000 1.045 56 V HN 0.893 nan 8.190 nan 0.000 0.432 57 Y N 3.042 123.346 120.300 0.007 0.000 2.330 57 Y HA 0.669 5.219 4.550 0.000 0.000 0.324 57 Y C -1.223 174.674 175.900 -0.004 0.000 1.093 57 Y CA -0.981 57.118 58.100 -0.001 0.000 1.103 57 Y CB 1.252 39.713 38.460 0.002 0.000 1.183 57 Y HN 0.491 nan 8.280 nan 0.000 0.433 58 I N 5.507 125.792 120.570 -0.476 0.000 2.437 58 I HA 0.242 4.412 4.170 0.000 0.000 0.298 58 I C 1.312 176.984 176.117 -0.740 0.000 0.984 58 I CA -0.261 60.786 61.300 -0.422 0.000 1.214 58 I CB 1.805 39.652 38.000 -0.254 0.000 1.365 58 I HN 0.814 nan 8.210 nan 0.000 0.469 59 E N 2.571 122.482 120.200 -0.481 0.000 2.038 59 E HA -0.221 4.129 4.350 0.000 0.000 0.195 59 E C 0.391 176.825 176.600 -0.277 0.000 1.000 59 E CA 1.513 57.682 56.400 -0.384 0.000 0.803 59 E CB 0.295 29.904 29.700 -0.151 0.000 0.750 59 E HN 0.553 nan 8.360 nan 0.000 0.448 60 D N -0.016 120.265 120.400 -0.198 0.000 2.339 60 D HA 0.037 4.677 4.640 0.000 0.000 0.217 60 D C -0.326 175.887 176.300 -0.146 0.000 1.050 60 D CA 0.148 54.070 54.000 -0.130 0.000 0.856 60 D CB 0.690 41.438 40.800 -0.086 0.000 0.922 60 D HN -0.081 nan 8.370 nan 0.000 0.518 61 V N 1.706 121.491 119.914 -0.214 0.000 2.439 61 V HA 0.097 4.218 4.120 0.000 0.000 0.282 61 V C 1.168 177.165 176.094 -0.160 0.000 1.039 61 V CA -0.296 61.880 62.300 -0.207 0.000 0.913 61 V CB 1.846 33.544 31.823 -0.209 0.000 0.983 61 V HN -0.114 nan 8.190 nan 0.000 0.460 62 L N 3.955 125.084 121.223 -0.156 0.000 2.286 62 L HA 0.241 4.581 4.340 0.000 0.000 0.203 62 L C 1.007 177.914 176.870 0.061 0.000 1.068 62 L CA 0.902 55.736 54.840 -0.010 0.000 0.811 62 L CB -0.495 41.596 42.059 0.054 0.000 0.989 62 L HN 0.825 nan 8.230 nan 0.000 0.467 63 H N -1.580 117.553 119.070 0.105 0.000 2.731 63 H HA 0.314 4.870 4.556 0.001 0.000 0.368 63 H C 0.231 175.605 175.328 0.077 0.000 1.168 63 H CA -0.570 55.567 56.048 0.149 0.000 1.181 63 H CB 1.564 31.506 29.762 0.299 0.000 1.743 63 H HN 0.104 nan 8.280 nan 0.000 0.547 64 E N 1.262 121.507 120.200 0.076 0.000 2.209 64 E HA -0.142 4.208 4.350 0.000 0.000 0.196 64 E C -0.108 176.385 176.600 -0.179 0.000 0.993 64 E CA 1.021 57.303 56.400 -0.196 0.000 0.819 64 E CB -0.083 29.338 29.700 -0.465 0.000 0.745 64 E HN 0.513 nan 8.360 nan 0.000 0.477 65 F N 0.677 120.784 119.950 0.262 0.000 2.777 65 F HA 0.318 4.845 4.527 0.000 0.000 0.291 65 F C 0.634 176.608 175.800 0.289 0.000 1.187 65 F CA -0.414 57.730 58.000 0.239 0.000 1.406 65 F CB 0.012 39.108 39.000 0.160 0.000 0.982 65 F HN -0.160 nan 8.300 nan 0.000 0.509 66 S N -0.350 115.500 115.700 0.249 0.000 2.758 66 S HA 0.647 5.118 4.470 0.000 0.000 0.292 66 S C -0.130 174.488 174.600 0.029 0.000 1.131 66 S CA -0.350 57.882 58.200 0.054 0.000 0.997 66 S CB 1.573 64.564 63.200 -0.348 0.000 1.111 66 S HN 0.185 nan 8.310 nan 0.000 0.552 67 T N 1.583 116.141 114.554 0.007 0.000 2.848 67 T HA 0.611 4.962 4.350 0.000 0.000 0.285 67 T C -1.051 173.633 174.700 -0.027 0.000 0.995 67 T CA -0.616 61.484 62.100 0.001 0.000 0.970 67 T CB 0.217 69.099 68.868 0.022 0.000 0.976 67 T HN 0.484 nan 8.240 nan 0.000 0.441 68 I N 6.630 127.180 120.570 -0.034 0.000 2.321 68 I HA 0.350 4.520 4.170 0.000 0.000 0.291 68 I C -2.092 174.007 176.117 -0.031 0.000 0.998 68 I CA -2.630 58.643 61.300 -0.044 0.000 1.227 68 I CB 1.864 39.828 38.000 -0.060 0.000 1.368 68 I HN 0.462 nan 8.210 nan 0.000 0.466 69 P HA -0.024 nan 4.420 nan 0.000 0.264 69 P C 0.827 178.114 177.300 -0.021 0.000 1.179 69 P CA 0.607 63.695 63.100 -0.020 0.000 0.763 69 P CB 0.443 32.131 31.700 -0.020 0.000 0.806 70 G N 1.173 109.965 108.800 -0.014 0.000 2.203 70 G HA2 -0.211 3.750 3.960 0.000 0.000 0.263 70 G HA3 -0.211 3.750 3.960 0.000 0.000 0.263 70 G C -0.078 174.813 174.900 -0.016 0.000 1.012 70 G CA 0.090 45.182 45.100 -0.013 0.000 0.749 70 G HN 0.530 nan 8.290 nan 0.000 0.512 71 V N 0.630 120.535 119.914 -0.016 0.000 2.385 71 V HA 0.320 4.440 4.120 0.000 0.000 0.277 71 V C 1.385 177.476 176.094 -0.005 0.000 1.012 71 V CA -0.043 62.246 62.300 -0.017 0.000 0.832 71 V CB 1.275 33.078 31.823 -0.034 0.000 1.028 71 V HN 0.436 nan 8.190 nan 0.000 0.436 72 K N 3.607 124.013 120.400 0.009 0.000 1.986 72 K HA -0.183 4.137 4.320 0.000 0.000 0.230 72 K C 0.736 177.348 176.600 0.020 0.000 1.048 72 K CA 1.836 58.135 56.287 0.020 0.000 1.008 72 K CB 0.044 32.568 32.500 0.039 0.000 0.737 72 K HN 0.781 nan 8.250 nan 0.000 0.447 73 E N 1.941 122.158 120.200 0.027 0.000 2.459 73 E HA -0.055 4.295 4.350 0.000 0.000 0.264 73 E C -0.419 176.185 176.600 0.006 0.000 1.055 73 E CA 0.293 56.707 56.400 0.023 0.000 0.957 73 E CB 0.220 29.936 29.700 0.027 0.000 0.952 73 E HN 0.359 nan 8.360 nan 0.000 0.448 74 D N 0.651 121.058 120.400 0.012 0.000 2.340 74 D HA 0.079 4.719 4.640 0.000 0.000 0.251 74 D C 1.044 177.341 176.300 -0.006 0.000 1.080 74 D CA -0.690 53.316 54.000 0.010 0.000 0.971 74 D CB 0.741 41.559 40.800 0.031 0.000 1.137 74 D HN 0.108 nan 8.370 nan 0.000 0.475 75 V N 0.576 120.482 119.914 -0.014 0.000 2.278 75 V HA -0.273 3.847 4.120 0.000 0.000 0.251 75 V C 2.184 178.255 176.094 -0.039 0.000 1.062 75 V CA 1.599 63.876 62.300 -0.037 0.000 1.038 75 V CB -0.609 31.184 31.823 -0.050 0.000 0.646 75 V HN 0.514 nan 8.190 nan 0.000 0.447 76 V N -0.423 119.470 119.914 -0.034 0.000 2.427 76 V HA -0.268 3.852 4.120 0.000 0.000 0.248 76 V C 2.398 178.482 176.094 -0.017 0.000 1.051 76 V CA 2.205 64.479 62.300 -0.043 0.000 1.048 76 V CB -0.625 31.179 31.823 -0.033 0.000 0.666 76 V HN 0.626 nan 8.190 nan 0.000 0.456 77 E N -0.120 120.079 120.200 -0.001 0.000 2.150 77 E HA -0.173 4.177 4.350 0.000 0.000 0.193 77 E C 2.168 178.770 176.600 0.004 0.000 0.985 77 E CA 1.143 57.548 56.400 0.009 0.000 0.814 77 E CB 0.067 29.779 29.700 0.020 0.000 0.752 77 E HN 0.497 nan 8.360 nan 0.000 0.466 78 I N 1.706 122.270 120.570 -0.011 0.000 2.141 78 I HA -0.241 3.929 4.170 0.000 0.000 0.236 78 I C 2.809 178.919 176.117 -0.010 0.000 1.071 78 I CA 0.973 62.260 61.300 -0.022 0.000 1.345 78 I CB -1.460 36.516 38.000 -0.040 0.000 1.066 78 I HN 0.298 nan 8.210 nan 0.000 0.406 79 I N 0.360 120.922 120.570 -0.014 0.000 2.236 79 I HA -0.322 3.849 4.170 0.000 0.000 0.249 79 I C 2.639 178.757 176.117 0.002 0.000 1.102 79 I CA 1.692 62.989 61.300 -0.005 0.000 1.365 79 I CB -0.587 37.401 38.000 -0.020 0.000 1.051 79 I HN 0.196 nan 8.210 nan 0.000 0.420 80 L N 1.682 122.905 121.223 -0.001 0.000 1.970 80 L HA -0.236 4.104 4.340 0.000 0.000 0.212 80 L C 2.471 179.350 176.870 0.015 0.000 1.071 80 L CA 1.945 56.789 54.840 0.006 0.000 0.751 80 L CB -0.726 41.338 42.059 0.008 0.000 0.889 80 L HN 0.299 nan 8.230 nan 0.000 0.432 81 N N 0.011 118.722 118.700 0.018 0.000 2.272 81 N HA -0.195 4.545 4.740 0.000 0.000 0.185 81 N C 1.846 177.377 175.510 0.034 0.000 1.014 81 N CA 1.567 54.633 53.050 0.028 0.000 0.870 81 N CB -0.364 38.139 38.487 0.027 0.000 0.975 81 N HN 0.432 nan 8.380 nan 0.000 0.433 82 L N 0.782 122.025 121.223 0.035 0.000 2.141 82 L HA -0.070 4.270 4.340 0.000 0.000 0.209 82 L C 1.994 178.885 176.870 0.034 0.000 1.094 82 L CA 0.902 55.775 54.840 0.055 0.000 0.763 82 L CB -0.206 41.892 42.059 0.065 0.000 0.908 82 L HN 0.048 nan 8.230 nan 0.000 0.437 83 K N -0.072 120.337 120.400 0.016 0.000 2.442 83 K HA -0.170 4.150 4.320 0.000 0.000 0.198 83 K C 1.602 178.202 176.600 0.000 0.000 1.042 83 K CA 0.625 56.910 56.287 -0.003 0.000 0.958 83 K CB 0.107 32.603 32.500 -0.007 0.000 0.766 83 K HN 0.098 nan 8.250 nan 0.000 0.474 84 E N 0.947 121.156 120.200 0.016 0.000 2.478 84 E HA -0.028 4.323 4.350 0.000 0.000 0.194 84 E C -0.215 176.400 176.600 0.025 0.000 1.045 84 E CA -0.060 56.350 56.400 0.018 0.000 0.868 84 E CB 0.172 29.887 29.700 0.025 0.000 0.885 84 E HN 0.034 nan 8.360 nan 0.000 0.505 85 L N 1.244 122.486 121.223 0.032 0.000 2.433 85 L HA 0.209 4.549 4.340 0.000 0.000 0.275 85 L C -0.677 176.196 176.870 0.004 0.000 1.128 85 L CA -0.120 54.742 54.840 0.036 0.000 0.875 85 L CB 1.173 43.265 42.059 0.055 0.000 1.171 85 L HN -0.115 nan 8.230 nan 0.000 0.463 86 V N 7.752 127.668 119.914 0.004 0.000 2.318 86 V HA 0.513 4.633 4.120 0.000 0.000 0.271 86 V C -0.132 175.941 176.094 -0.035 0.000 1.030 86 V CA -0.206 62.085 62.300 -0.016 0.000 0.844 86 V CB 1.266 33.088 31.823 -0.001 0.000 1.015 86 V HN 0.750 nan 8.190 nan 0.000 0.460 87 V N 4.510 124.380 119.914 -0.074 0.000 2.966 87 V HA 0.757 4.878 4.120 0.000 0.000 0.317 87 V C -0.183 175.809 176.094 -0.169 0.000 1.070 87 V CA -1.037 61.209 62.300 -0.089 0.000 1.008 87 V CB 1.704 33.489 31.823 -0.064 0.000 1.070 87 V HN 0.961 nan 8.190 nan 0.000 0.457 88 R N 1.610 122.032 120.500 -0.130 0.000 2.518 88 R HA 0.541 4.882 4.340 0.000 0.000 0.296 88 R C -1.699 174.595 176.300 -0.009 0.000 1.080 88 R CA -0.492 55.511 56.100 -0.162 0.000 0.922 88 R CB 1.135 31.402 30.300 -0.055 0.000 1.184 88 R HN 0.686 nan 8.270 nan 0.000 0.445 89 F N 3.173 123.122 119.950 -0.001 0.000 2.348 89 F HA 0.387 4.914 4.527 0.000 0.000 0.308 89 F C 1.038 176.837 175.800 -0.002 0.000 1.175 89 F CA -1.045 56.951 58.000 -0.007 0.000 1.080 89 F CB 0.345 39.338 39.000 -0.012 0.000 1.341 89 F HN 0.394 nan 8.300 nan 0.000 0.518 90 L N -0.315 121.039 121.223 0.218 0.000 2.840 90 L HA 0.279 4.619 4.340 0.000 0.000 0.249 90 L C -0.417 176.507 176.870 0.090 0.000 1.119 90 L CA 0.321 55.229 54.840 0.113 0.000 0.930 90 L CB -0.129 41.975 42.059 0.074 0.000 1.295 90 L HN 0.676 nan 8.230 nan 0.000 0.534 91 N N -1.881 116.878 118.700 0.098 0.000 2.331 91 N HA 0.334 5.074 4.740 0.000 0.000 0.280 91 N C -2.370 173.171 175.510 0.051 0.000 1.155 91 N CA -1.442 51.642 53.050 0.057 0.000 0.822 91 N CB 2.275 40.777 38.487 0.024 0.000 1.619 91 N HN -0.379 nan 8.380 nan 0.000 0.476 92 P HA -0.159 nan 4.420 nan 0.000 0.217 92 P C 0.979 178.271 177.300 -0.013 0.000 1.148 92 P CA 1.162 64.275 63.100 0.021 0.000 0.834 92 P CB 0.210 31.915 31.700 0.008 0.000 0.783 93 S N -1.452 114.234 115.700 -0.024 0.000 2.462 93 S HA -0.123 4.348 4.470 0.000 0.000 0.243 93 S C 0.714 175.258 174.600 -0.093 0.000 1.003 93 S CA 0.747 58.918 58.200 -0.048 0.000 0.970 93 S CB -0.847 62.329 63.200 -0.040 0.000 0.762 93 S HN -0.009 nan 8.310 nan 0.000 0.510 94 L N 1.935 123.085 121.223 -0.123 0.000 2.417 94 L HA 0.375 4.715 4.340 0.000 0.000 0.258 94 L C 1.042 177.722 176.870 -0.318 0.000 1.088 94 L CA -0.129 54.531 54.840 -0.299 0.000 0.975 94 L CB 1.001 42.800 42.059 -0.433 0.000 1.341 94 L HN 0.106 nan 8.230 nan 0.000 0.431 95 Q N -0.016 119.662 119.800 -0.204 0.000 2.134 95 Q HA 0.061 4.401 4.340 0.000 0.000 0.195 95 Q C 0.658 176.584 176.000 -0.125 0.000 0.958 95 Q CA 0.803 56.544 55.803 -0.103 0.000 0.840 95 Q CB 0.519 29.219 28.738 -0.064 0.000 0.918 95 Q HN 0.489 nan 8.270 nan 0.000 0.467 96 T N 0.822 115.270 114.554 -0.176 0.000 2.963 96 T HA 0.457 4.807 4.350 0.000 0.000 0.328 96 T C -1.100 173.485 174.700 -0.192 0.000 1.048 96 T CA -0.521 61.498 62.100 -0.136 0.000 1.033 96 T CB 0.646 69.470 68.868 -0.073 0.000 1.010 96 T HN -0.142 nan 8.240 nan 0.000 0.469 97 V N 4.910 124.674 119.914 -0.250 0.000 2.532 97 V HA 0.560 4.680 4.120 0.000 0.000 0.295 97 V C 0.527 176.565 176.094 -0.094 0.000 1.041 97 V CA -0.641 61.529 62.300 -0.218 0.000 0.926 97 V CB 1.960 33.596 31.823 -0.312 0.000 0.992 97 V HN 0.938 nan 8.190 nan 0.000 0.457 98 T N 5.853 120.366 114.554 -0.068 0.000 2.842 98 T HA 0.512 4.863 4.350 0.000 0.000 0.308 98 T C -0.419 174.275 174.700 -0.010 0.000 1.041 98 T CA -0.377 61.708 62.100 -0.025 0.000 0.964 98 T CB 0.613 69.475 68.868 -0.010 0.000 0.972 98 T HN 0.212 nan 8.240 nan 0.000 0.460 99 L N 3.491 124.700 121.223 -0.024 0.000 2.397 99 L HA 0.534 4.874 4.340 0.000 0.000 0.271 99 L C -0.129 176.852 176.870 0.185 0.000 1.148 99 L CA -0.204 54.633 54.840 -0.005 0.000 0.825 99 L CB 0.583 42.420 42.059 -0.369 0.000 1.117 99 L HN 0.537 nan 8.230 nan 0.000 0.456 100 L N 4.298 125.671 121.223 0.249 0.000 2.365 100 L HA 0.833 5.173 4.340 0.000 0.000 0.273 100 L C -1.306 175.703 176.870 0.230 0.000 1.000 100 L CA -0.488 54.481 54.840 0.215 0.000 0.819 100 L CB 1.813 43.941 42.059 0.116 0.000 1.284 100 L HN 0.603 nan 8.230 nan 0.000 0.418 101 L N 4.510 125.792 121.223 0.099 0.000 2.505 101 L HA 0.682 5.023 4.340 0.000 0.000 0.259 101 L C -1.975 174.845 176.870 -0.082 0.000 0.952 101 L CA -0.266 54.535 54.840 -0.066 0.000 0.840 101 L CB 1.891 43.709 42.059 -0.401 0.000 1.358 101 L HN 0.685 nan 8.230 nan 0.000 0.409 102 K N 3.929 124.280 120.400 -0.083 0.000 2.616 102 K HA 0.847 5.167 4.320 0.000 0.000 0.255 102 K C -1.858 174.701 176.600 -0.069 0.000 0.995 102 K CA -0.514 55.731 56.287 -0.070 0.000 0.860 102 K CB 1.718 34.196 32.500 -0.037 0.000 1.264 102 K HN 0.767 nan 8.250 nan 0.000 0.451 103 A N 2.809 125.581 122.820 -0.080 0.000 2.454 103 A HA 0.742 5.062 4.320 0.000 0.000 0.302 103 A C -1.021 176.529 177.584 -0.056 0.000 1.079 103 A CA -0.664 51.333 52.037 -0.066 0.000 0.731 103 A CB 1.474 20.426 19.000 -0.080 0.000 1.299 103 A HN 0.727 nan 8.150 nan 0.000 0.413 104 E N -0.063 120.112 120.200 -0.042 0.000 2.404 104 E HA 0.638 4.989 4.350 0.000 0.000 0.264 104 E C 0.596 177.179 176.600 -0.029 0.000 0.946 104 E CA -0.062 56.317 56.400 -0.035 0.000 0.806 104 E CB 1.580 31.263 29.700 -0.028 0.000 1.334 104 E HN 1.695 nan 8.360 nan 0.000 0.429 105 G N 1.413 110.199 108.800 -0.024 0.000 2.578 105 G HA2 -0.235 3.725 3.960 0.000 0.000 0.275 105 G HA3 -0.235 3.725 3.960 0.000 0.000 0.275 105 G C -2.376 172.514 174.900 -0.017 0.000 1.271 105 G CA -0.418 44.671 45.100 -0.018 0.000 0.941 105 G HN 0.442 nan 8.290 nan 0.000 0.564 106 P HA 0.389 nan 4.420 nan 0.000 0.263 106 P C -0.217 177.079 177.300 -0.008 0.000 1.601 106 P CA 0.673 63.769 63.100 -0.008 0.000 1.161 106 P CB 0.534 32.231 31.700 -0.005 0.000 1.730 107 K N 1.525 121.920 120.400 -0.009 0.000 2.615 107 K HA 0.346 4.666 4.320 0.000 0.000 0.291 107 K C -1.299 175.299 176.600 -0.005 0.000 1.017 107 K CA -0.686 55.596 56.287 -0.009 0.000 0.882 107 K CB 1.930 34.417 32.500 -0.021 0.000 1.522 107 K HN 0.096 nan 8.250 nan 0.000 0.412 108 E N 1.644 121.846 120.200 0.002 0.000 2.155 108 E HA 0.241 4.591 4.350 0.000 0.000 0.264 108 E C -0.998 175.584 176.600 -0.031 0.000 0.886 108 E CA -0.879 55.532 56.400 0.020 0.000 0.752 108 E CB 2.171 31.919 29.700 0.079 0.000 1.133 108 E HN 0.221 nan 8.360 nan 0.000 0.414 109 V N 4.895 124.749 119.914 -0.099 0.000 2.439 109 V HA 0.111 4.232 4.120 0.000 0.000 0.271 109 V C 0.253 176.253 176.094 -0.156 0.000 1.040 109 V CA -0.006 62.204 62.300 -0.149 0.000 1.002 109 V CB 0.050 31.753 31.823 -0.199 0.000 1.000 109 V HN 0.474 nan 8.190 nan 0.000 0.477 110 K N 3.364 123.702 120.400 -0.105 0.000 2.318 110 K HA 0.584 4.904 4.320 0.000 0.000 0.249 110 K C 1.029 177.596 176.600 -0.054 0.000 0.942 110 K CA -0.493 55.764 56.287 -0.051 0.000 0.808 110 K CB 2.183 34.689 32.500 0.010 0.000 1.189 110 K HN 0.539 nan 8.250 nan 0.000 0.428 111 A N 1.965 124.803 122.820 0.030 0.000 2.255 111 A HA -0.233 4.087 4.320 0.000 0.000 0.218 111 A C 1.777 179.513 177.584 0.254 0.000 1.175 111 A CA 1.609 53.761 52.037 0.193 0.000 0.682 111 A CB -0.630 18.525 19.000 0.259 0.000 0.784 111 A HN 0.765 nan 8.150 nan 0.000 0.482 112 R N -1.209 119.357 120.500 0.111 0.000 2.246 112 R HA 0.045 4.385 4.340 0.000 0.000 0.199 112 R C 0.185 176.530 176.300 0.075 0.000 0.984 112 R CA 1.091 57.255 56.100 0.107 0.000 1.015 112 R CB -0.470 29.868 30.300 0.064 0.000 0.930 112 R HN 0.220 nan 8.270 nan 0.000 0.475 113 D N 0.595 120.986 120.400 -0.015 0.000 2.363 113 D HA 0.063 4.703 4.640 0.000 0.000 0.226 113 D C -0.531 175.719 176.300 -0.083 0.000 1.020 113 D CA 0.382 54.338 54.000 -0.073 0.000 0.892 113 D CB -0.083 40.631 40.800 -0.144 0.000 0.900 113 D HN 0.093 nan 8.370 nan 0.000 0.531 114 F N 0.604 120.559 119.950 0.008 0.000 2.484 114 F HA 0.125 4.652 4.527 0.000 0.000 0.360 114 F C 0.663 176.471 175.800 0.014 0.000 1.101 114 F CA -1.115 56.892 58.000 0.011 0.000 1.251 114 F CB 0.565 39.577 39.000 0.020 0.000 1.132 114 F HN -0.156 nan 8.300 nan 0.000 0.570 115 L N 7.180 128.533 121.223 0.216 0.000 2.477 115 L HA 0.264 4.605 4.340 0.000 0.000 0.272 115 L C -2.125 174.816 176.870 0.118 0.000 1.157 115 L CA -1.665 53.250 54.840 0.125 0.000 0.889 115 L CB -0.384 41.728 42.059 0.089 0.000 1.158 115 L HN 0.332 nan 8.230 nan 0.000 0.473 116 P HA -0.044 nan 4.420 nan 0.000 0.263 116 P C -1.203 176.124 177.300 0.046 0.000 1.168 116 P CA 0.218 63.358 63.100 0.066 0.000 0.759 116 P CB 0.299 32.030 31.700 0.051 0.000 0.782 117 V N 3.273 123.207 119.914 0.033 0.000 2.350 117 V HA 0.311 4.432 4.120 0.000 0.000 0.285 117 V C 1.269 177.371 176.094 0.014 0.000 1.014 117 V CA -0.029 62.278 62.300 0.012 0.000 0.831 117 V CB 0.815 32.633 31.823 -0.008 0.000 1.000 117 V HN 0.715 nan 8.190 nan 0.000 0.433 118 A N 3.381 126.205 122.820 0.008 0.000 1.896 118 A HA -0.259 4.061 4.320 0.000 0.000 0.220 118 A C 1.836 179.432 177.584 0.019 0.000 1.206 118 A CA 2.800 54.845 52.037 0.013 0.000 0.647 118 A CB -0.342 18.661 19.000 0.005 0.000 0.828 118 A HN 0.839 nan 8.150 nan 0.000 0.455 119 D N -1.908 118.502 120.400 0.016 0.000 2.301 119 D HA 0.085 4.725 4.640 0.000 0.000 0.206 119 D C 0.567 176.903 176.300 0.059 0.000 0.979 119 D CA 0.517 54.535 54.000 0.028 0.000 0.874 119 D CB 0.140 40.947 40.800 0.012 0.000 0.968 119 D HN 0.161 nan 8.370 nan 0.000 0.510 120 V N 1.014 120.971 119.914 0.072 0.000 2.465 120 V HA 0.332 4.452 4.120 0.000 0.000 0.279 120 V C -0.495 175.657 176.094 0.097 0.000 1.045 120 V CA -0.416 61.970 62.300 0.143 0.000 0.938 120 V CB 1.416 33.367 31.823 0.212 0.000 0.986 120 V HN 0.098 nan 8.190 nan 0.000 0.467 121 E N 5.037 125.291 120.200 0.089 0.000 2.256 121 E HA 0.483 4.833 4.350 0.000 0.000 0.267 121 E C -1.575 175.046 176.600 0.036 0.000 0.892 121 E CA -0.987 55.446 56.400 0.055 0.000 0.775 121 E CB 1.973 31.700 29.700 0.046 0.000 1.207 121 E HN 0.653 nan 8.360 nan 0.000 0.420 122 I N 4.317 124.906 120.570 0.031 0.000 2.307 122 I HA 0.143 4.313 4.170 0.000 0.000 0.287 122 I C 0.583 176.722 176.117 0.037 0.000 1.054 122 I CA -0.072 61.242 61.300 0.023 0.000 1.218 122 I CB 0.963 38.986 38.000 0.039 0.000 1.398 122 I HN 0.678 nan 8.210 nan 0.000 0.475 123 M N 3.598 123.213 119.600 0.027 0.000 2.618 123 M HA 0.094 4.574 4.480 0.000 0.000 0.240 123 M C 0.551 176.874 176.300 0.039 0.000 1.123 123 M CA 0.504 55.824 55.300 0.033 0.000 1.060 123 M CB -0.568 32.049 32.600 0.028 0.000 1.535 123 M HN 0.405 nan 8.290 nan 0.000 0.507 124 N N 0.034 118.761 118.700 0.045 0.000 3.112 124 N HA 0.220 4.961 4.740 0.000 0.000 0.270 124 N C -2.232 173.324 175.510 0.076 0.000 1.385 124 N CA -1.839 51.243 53.050 0.054 0.000 0.986 124 N CB 0.748 39.264 38.487 0.050 0.000 1.261 124 N HN -0.049 nan 8.380 nan 0.000 0.495 125 P HA -0.019 nan 4.420 nan 0.000 0.211 125 P C 0.496 177.839 177.300 0.071 0.000 1.191 125 P CA 0.947 64.093 63.100 0.076 0.000 0.909 125 P CB 0.362 32.097 31.700 0.059 0.000 0.770 126 D N -0.437 119.998 120.400 0.058 0.000 2.390 126 D HA -0.027 4.613 4.640 0.000 0.000 0.235 126 D C 0.555 176.898 176.300 0.071 0.000 1.040 126 D CA 0.030 54.064 54.000 0.057 0.000 0.923 126 D CB -0.262 40.565 40.800 0.045 0.000 0.886 126 D HN 0.013 nan 8.370 nan 0.000 0.532 127 L N 1.603 122.871 121.223 0.074 0.000 2.559 127 L HA -0.050 4.290 4.340 0.000 0.000 0.274 127 L C -0.074 176.854 176.870 0.097 0.000 1.205 127 L CA 0.089 54.979 54.840 0.084 0.000 0.907 127 L CB 0.290 42.397 42.059 0.081 0.000 1.153 127 L HN -0.062 nan 8.230 nan 0.000 0.490 128 H N 4.739 123.817 119.070 0.012 0.000 2.878 128 H HA 0.269 4.825 4.556 0.000 0.000 0.290 128 H C 0.673 176.001 175.328 -0.000 0.000 1.065 128 H CA 0.309 56.357 56.048 0.001 0.000 1.477 128 H CB 0.526 30.286 29.762 -0.003 0.000 1.484 128 H HN 0.739 nan 8.280 nan 0.000 0.504 129 I N 3.562 123.893 120.570 -0.398 0.000 2.628 129 I HA 0.319 4.489 4.170 0.000 0.000 0.255 129 I C 0.842 176.683 176.117 -0.460 0.000 1.119 129 I CA 0.630 61.742 61.300 -0.313 0.000 1.448 129 I CB 0.089 37.956 38.000 -0.220 0.000 1.133 129 I HN 0.626 nan 8.210 nan 0.000 0.438 130 A N 0.357 122.758 122.820 -0.698 0.000 2.566 130 A HA 0.609 4.929 4.320 0.000 0.000 0.290 130 A C -0.836 176.583 177.584 -0.275 0.000 1.071 130 A CA -0.409 51.361 52.037 -0.444 0.000 0.658 130 A CB 0.743 19.619 19.000 -0.207 0.000 1.285 130 A HN 0.092 nan 8.150 nan 0.000 0.427 131 T N -0.529 114.017 114.554 -0.014 0.000 2.809 131 T HA 0.652 5.002 4.350 0.000 0.000 0.284 131 T C -1.006 173.703 174.700 0.014 0.000 0.992 131 T CA -0.463 61.684 62.100 0.078 0.000 0.957 131 T CB 0.827 69.787 68.868 0.154 0.000 0.942 131 T HN 0.517 nan 8.240 nan 0.000 0.439 132 L N 2.905 124.127 121.223 -0.001 0.000 2.307 132 L HA 0.499 4.839 4.340 0.000 0.000 0.284 132 L C 1.161 178.029 176.870 -0.004 0.000 1.023 132 L CA -0.308 54.524 54.840 -0.013 0.000 0.810 132 L CB 1.394 43.435 42.059 -0.029 0.000 1.231 132 L HN 0.915 nan 8.230 nan 0.000 0.423 133 E N 2.172 122.369 120.200 -0.005 0.000 2.044 133 E HA 0.097 4.447 4.350 0.000 0.000 0.209 133 E C -0.464 176.132 176.600 -0.006 0.000 0.917 133 E CA 0.342 56.740 56.400 -0.003 0.000 0.963 133 E CB 0.469 30.167 29.700 -0.003 0.000 0.919 133 E HN 0.499 nan 8.360 nan 0.000 0.528 134 E N -1.280 118.916 120.200 -0.008 0.000 2.275 134 E HA 0.300 4.650 4.350 0.000 0.000 0.270 134 E C -0.626 175.967 176.600 -0.011 0.000 0.882 134 E CA 0.063 56.458 56.400 -0.009 0.000 0.758 134 E CB 1.768 31.464 29.700 -0.007 0.000 1.195 134 E HN 0.700 nan 8.360 nan 0.000 0.419 135 G N 2.264 111.056 108.800 -0.013 0.000 2.249 135 G HA2 -0.253 3.707 3.960 0.000 0.000 0.273 135 G HA3 -0.253 3.707 3.960 0.000 0.000 0.273 135 G C 0.510 175.398 174.900 -0.019 0.000 1.036 135 G CA 0.197 45.288 45.100 -0.015 0.000 0.824 135 G HN 0.598 nan 8.290 nan 0.000 0.504 136 G N 0.078 108.865 108.800 -0.022 0.000 2.663 136 G HA2 0.524 4.484 3.960 0.000 0.000 0.320 136 G HA3 0.524 4.484 3.960 0.000 0.000 0.320 136 G C 0.368 175.246 174.900 -0.036 0.000 0.937 136 G CA -0.762 44.322 45.100 -0.028 0.000 1.332 136 G HN 0.528 nan 8.290 nan 0.000 0.461 137 R N 2.084 122.561 120.500 -0.039 0.000 2.248 137 R HA 0.250 4.591 4.340 0.000 0.000 0.337 137 R C -0.845 175.420 176.300 -0.059 0.000 1.106 137 R CA -0.638 55.435 56.100 -0.044 0.000 0.959 137 R CB 1.067 31.343 30.300 -0.039 0.000 1.075 137 R HN 0.367 nan 8.270 nan 0.000 0.480 138 L N 3.325 124.509 121.223 -0.066 0.000 2.345 138 L HA 0.421 4.761 4.340 0.000 0.000 0.274 138 L C -1.204 175.616 176.870 -0.083 0.000 0.999 138 L CA -0.365 54.425 54.840 -0.082 0.000 0.849 138 L CB 1.331 43.336 42.059 -0.091 0.000 1.220 138 L HN 0.437 nan 8.230 nan 0.000 0.422 139 N N 6.817 125.467 118.700 -0.083 0.000 2.346 139 N HA 0.704 5.444 4.740 0.000 0.000 0.289 139 N C -1.429 174.038 175.510 -0.071 0.000 1.027 139 N CA -0.343 52.668 53.050 -0.065 0.000 0.864 139 N CB 1.776 40.236 38.487 -0.045 0.000 1.370 139 N HN 0.855 nan 8.380 nan 0.000 0.481 140 M N 0.716 120.292 119.600 -0.039 0.000 2.520 140 M HA 0.506 4.986 4.480 0.000 0.000 0.283 140 M C -1.366 174.982 176.300 0.080 0.000 1.237 140 M CA -0.890 54.407 55.300 -0.005 0.000 0.885 140 M CB 2.646 35.230 32.600 -0.026 0.000 1.727 140 M HN 0.326 nan 8.290 nan 0.000 0.468 141 E N 2.364 122.643 120.200 0.132 0.000 2.176 141 E HA 0.621 4.971 4.350 0.000 0.000 0.267 141 E C -1.684 175.010 176.600 0.156 0.000 0.893 141 E CA -0.931 55.563 56.400 0.157 0.000 0.761 141 E CB 2.289 32.082 29.700 0.155 0.000 1.133 141 E HN 0.784 nan 8.360 nan 0.000 0.409 142 V N 2.002 122.013 119.914 0.163 0.000 2.409 142 V HA 0.598 4.719 4.120 0.000 0.000 0.291 142 V C -0.344 175.783 176.094 0.055 0.000 1.020 142 V CA -1.122 61.249 62.300 0.118 0.000 0.848 142 V CB 1.136 33.056 31.823 0.162 0.000 0.990 142 V HN 0.727 nan 8.190 nan 0.000 0.430 143 R N 4.135 124.656 120.500 0.036 0.000 2.390 143 R HA 0.715 5.055 4.340 0.000 0.000 0.291 143 R C -1.021 175.295 176.300 0.027 0.000 1.070 143 R CA -0.029 56.080 56.100 0.013 0.000 1.014 143 R CB 1.256 31.553 30.300 -0.006 0.000 1.007 143 R HN 0.729 nan 8.270 nan 0.000 0.466 144 V N 3.848 123.794 119.914 0.053 0.000 2.823 144 V HA 0.528 4.648 4.120 0.000 0.000 0.312 144 V C -0.812 175.420 176.094 0.231 0.000 1.072 144 V CA -0.740 61.650 62.300 0.150 0.000 0.937 144 V CB 2.289 34.244 31.823 0.220 0.000 1.013 144 V HN 0.906 nan 8.190 nan 0.000 0.430 145 D N 0.644 121.241 120.400 0.328 0.000 2.602 145 D HA 0.487 5.127 4.640 0.000 0.000 0.236 145 D C -0.854 175.630 176.300 0.306 0.000 1.209 145 D CA -0.731 53.457 54.000 0.313 0.000 0.831 145 D CB 1.994 42.892 40.800 0.165 0.000 1.478 145 D HN 0.451 nan 8.370 nan 0.000 0.438 146 R N 0.829 121.457 120.500 0.213 0.000 2.207 146 R HA 0.715 5.055 4.340 0.000 0.000 0.334 146 R C -0.339 175.761 176.300 -0.332 0.000 1.013 146 R CA -0.282 55.825 56.100 0.013 0.000 0.858 146 R CB 0.561 30.969 30.300 0.180 0.000 1.094 146 R HN 0.591 nan 8.270 nan 0.000 0.457 147 G N 1.615 109.933 108.800 -0.804 0.000 2.911 147 G HA2 0.546 4.506 3.960 0.000 0.000 0.299 147 G HA3 0.546 4.506 3.960 0.000 0.000 0.299 147 G C -1.614 172.834 174.900 -0.754 0.000 1.283 147 G CA -0.402 44.030 45.100 -1.113 0.000 0.805 147 G HN 0.389 nan 8.290 nan 0.000 0.548 148 V N -0.062 119.561 119.914 -0.484 0.000 2.808 148 V HA 0.814 4.935 4.120 0.000 0.000 0.308 148 V C 0.812 177.049 176.094 0.239 0.000 1.099 148 V CA 0.515 62.807 62.300 -0.013 0.000 0.920 148 V CB 0.695 32.511 31.823 -0.012 0.000 1.014 148 V HN 2.413 nan 8.190 nan 0.000 0.425 149 G N 3.069 112.059 108.800 0.316 0.000 2.584 149 G HA2 -0.188 3.772 3.960 0.000 0.000 0.229 149 G HA3 -0.188 3.772 3.960 0.000 0.000 0.229 149 G C -1.135 173.978 174.900 0.356 0.000 1.320 149 G CA 0.426 45.705 45.100 0.299 0.000 0.891 149 G HN 1.719 nan 8.290 nan 0.000 0.573 150 Y N -0.112 120.268 120.300 0.133 0.000 2.364 150 Y HA 0.646 5.197 4.550 0.000 0.000 0.340 150 Y C -0.185 175.749 175.900 0.057 0.000 0.975 150 Y CA -0.862 57.262 58.100 0.040 0.000 1.089 150 Y CB 2.015 40.477 38.460 0.004 0.000 1.192 150 Y HN 0.676 nan 8.280 nan 0.000 0.454 151 V N 8.391 127.927 119.914 -0.629 0.000 2.483 151 V HA 0.420 4.541 4.120 0.000 0.000 0.297 151 V C -2.496 173.069 176.094 -0.882 0.000 1.027 151 V CA -2.185 59.817 62.300 -0.496 0.000 0.855 151 V CB 1.696 33.485 31.823 -0.056 0.000 0.995 151 V HN 0.718 nan 8.190 nan 0.000 0.424 152 P HA 0.209 nan 4.420 nan 0.000 0.276 152 P C 0.720 177.645 177.300 -0.626 0.000 1.230 152 P CA -0.098 62.690 63.100 -0.521 0.000 0.776 152 P CB 1.178 32.775 31.700 -0.172 0.000 0.888 153 A N 3.613 126.171 122.820 -0.436 0.000 2.093 153 A HA -0.251 4.070 4.320 0.000 0.000 0.222 153 A C 1.628 179.052 177.584 -0.267 0.000 1.162 153 A CA 1.836 53.691 52.037 -0.304 0.000 0.655 153 A CB -0.879 18.143 19.000 0.037 0.000 0.805 153 A HN 0.526 nan 8.150 nan 0.000 0.461 154 E N -0.466 119.610 120.200 -0.207 0.000 2.216 154 E HA -0.030 4.320 4.350 0.000 0.000 0.192 154 E C 1.899 178.429 176.600 -0.117 0.000 0.988 154 E CA 1.093 57.436 56.400 -0.095 0.000 0.834 154 E CB -0.124 29.549 29.700 -0.045 0.000 0.772 154 E HN 0.683 nan 8.360 nan 0.000 0.479 155 K N 0.156 120.417 120.400 -0.233 0.000 2.031 155 K HA -0.123 4.197 4.320 0.000 0.000 0.205 155 K C 2.176 178.735 176.600 -0.067 0.000 1.049 155 K CA 1.526 57.722 56.287 -0.152 0.000 0.939 155 K CB -0.060 32.337 32.500 -0.171 0.000 0.717 155 K HN 0.467 nan 8.250 nan 0.000 0.438 156 H N -2.033 117.032 119.070 -0.009 0.000 2.329 156 H HA 0.134 4.690 4.556 0.001 0.000 0.306 156 H C 0.810 176.140 175.328 0.004 0.000 1.062 156 H CA 0.472 56.522 56.048 0.003 0.000 1.364 156 H CB -0.300 29.469 29.762 0.012 0.000 1.409 156 H HN 0.275 nan 8.280 nan 0.000 0.519 157 G N 2.303 111.391 108.800 0.479 0.000 2.392 157 G HA2 -0.241 3.719 3.960 0.000 0.000 0.290 157 G HA3 -0.241 3.719 3.960 0.000 0.000 0.290 157 G C -0.460 174.507 174.900 0.112 0.000 1.032 157 G CA 0.325 45.567 45.100 0.236 0.000 1.269 157 G HN 0.367 nan 8.290 nan 0.000 0.511 158 I N 0.737 121.320 120.570 0.021 0.000 2.588 158 I HA 0.325 4.495 4.170 0.000 0.000 0.283 158 I C 0.655 176.757 176.117 -0.024 0.000 1.119 158 I CA 0.207 61.474 61.300 -0.055 0.000 1.419 158 I CB 1.011 38.916 38.000 -0.159 0.000 1.394 158 I HN 0.031 nan 8.210 nan 0.000 0.562 159 K N 5.356 125.740 120.400 -0.027 0.000 2.753 159 K HA 0.228 4.548 4.320 0.000 0.000 0.185 159 K C -0.321 176.244 176.600 -0.058 0.000 1.071 159 K CA -0.308 55.960 56.287 -0.033 0.000 0.999 159 K CB 0.902 33.392 32.500 -0.017 0.000 1.244 159 K HN 0.467 nan 8.250 nan 0.000 0.594 160 D N 0.897 121.252 120.400 -0.075 0.000 2.077 160 D HA -0.078 4.562 4.640 0.000 0.000 0.196 160 D C 0.519 176.732 176.300 -0.144 0.000 0.986 160 D CA 1.235 55.179 54.000 -0.094 0.000 0.829 160 D CB 0.384 41.132 40.800 -0.087 0.000 0.983 160 D HN 0.159 nan 8.370 nan 0.000 0.453 161 R N 0.326 120.685 120.500 -0.235 0.000 2.514 161 R HA 0.296 4.637 4.340 0.000 0.000 0.301 161 R C 1.508 177.659 176.300 -0.247 0.000 0.962 161 R CA -0.322 55.563 56.100 -0.359 0.000 0.882 161 R CB 1.317 31.098 30.300 -0.866 0.000 1.143 161 R HN -0.003 nan 8.270 nan 0.000 0.452 162 I N -0.058 120.415 120.570 -0.161 0.000 2.381 162 I HA -0.254 3.917 4.170 0.000 0.000 0.255 162 I C 0.541 176.651 176.117 -0.013 0.000 1.140 162 I CA 1.609 62.871 61.300 -0.064 0.000 1.404 162 I CB -0.218 37.764 38.000 -0.031 0.000 1.075 162 I HN 0.590 nan 8.210 nan 0.000 0.433 163 N N 1.050 119.742 118.700 -0.013 0.000 2.273 163 N HA 0.399 5.139 4.740 0.000 0.000 0.231 163 N C 0.136 175.846 175.510 0.334 0.000 1.134 163 N CA -0.201 52.963 53.050 0.189 0.000 0.856 163 N CB 0.571 39.267 38.487 0.348 0.000 1.068 163 N HN 0.408 nan 8.380 nan 0.000 0.510 164 A N 1.359 124.278 122.820 0.165 0.000 2.293 164 A HA 0.489 4.809 4.320 0.000 0.000 0.302 164 A C -0.083 177.584 177.584 0.139 0.000 1.119 164 A CA -0.506 51.689 52.037 0.264 0.000 0.823 164 A CB 0.495 19.543 19.000 0.081 0.000 1.097 164 A HN 0.250 nan 8.150 nan 0.000 0.491 165 I N 0.083 120.723 120.570 0.117 0.000 2.362 165 I HA 0.567 4.738 4.170 0.000 0.000 0.289 165 I C -3.061 173.083 176.117 0.044 0.000 0.994 165 I CA -3.021 58.317 61.300 0.062 0.000 1.158 165 I CB 0.808 38.821 38.000 0.021 0.000 1.315 165 I HN 0.149 nan 8.210 nan 0.000 0.451 166 P HA 0.304 nan 4.420 nan 0.000 0.272 166 P C -0.526 176.823 177.300 0.081 0.000 1.223 166 P CA -0.098 63.039 63.100 0.063 0.000 0.784 166 P CB 1.089 32.873 31.700 0.139 0.000 0.923 167 V N 1.542 121.508 119.914 0.087 0.000 2.960 167 V HA 0.303 4.424 4.120 0.000 0.000 0.315 167 V C -0.231 175.925 176.094 0.103 0.000 1.087 167 V CA -0.808 61.530 62.300 0.063 0.000 0.982 167 V CB 1.890 33.722 31.823 0.015 0.000 1.039 167 V HN 0.396 nan 8.190 nan 0.000 0.437 168 D N 2.177 122.585 120.400 0.014 0.000 2.389 168 D HA 0.426 5.066 4.640 0.000 0.000 0.247 168 D C 0.177 176.387 176.300 -0.149 0.000 1.128 168 D CA 0.222 54.173 54.000 -0.081 0.000 0.884 168 D CB 1.330 42.112 40.800 -0.029 0.000 1.194 168 D HN 0.801 nan 8.370 nan 0.000 0.441 169 A N 1.770 124.397 122.820 -0.322 0.000 2.269 169 A HA 0.454 4.774 4.320 0.000 0.000 0.302 169 A C 0.059 177.273 177.584 -0.617 0.000 1.266 169 A CA -0.709 50.987 52.037 -0.570 0.000 0.894 169 A CB 0.262 18.930 19.000 -0.555 0.000 1.147 169 A HN 0.431 nan 8.150 nan 0.000 0.537 170 V N 0.801 120.358 119.914 -0.595 0.000 2.276 170 V HA 0.531 4.652 4.120 0.000 0.000 0.268 170 V C -0.445 175.455 176.094 -0.323 0.000 1.032 170 V CA -0.275 61.857 62.300 -0.279 0.000 0.810 170 V CB -0.422 31.351 31.823 -0.083 0.000 1.060 170 V HN 0.633 nan 8.190 nan 0.000 0.446 171 F N 1.518 121.508 119.950 0.068 0.000 2.776 171 F HA 0.336 4.864 4.527 0.000 0.000 0.300 171 F C 1.783 177.606 175.800 0.039 0.000 1.116 171 F CA 0.225 58.248 58.000 0.039 0.000 1.375 171 F CB 0.089 39.110 39.000 0.036 0.000 1.109 171 F HN 0.539 nan 8.300 nan 0.000 0.585 172 S N 1.993 117.807 115.700 0.190 0.000 2.443 172 S HA 0.150 4.620 4.470 0.000 0.000 0.284 172 S C -1.749 172.916 174.600 0.110 0.000 1.206 172 S CA -1.145 57.140 58.200 0.143 0.000 1.074 172 S CB 0.498 63.770 63.200 0.119 0.000 0.963 172 S HN -0.090 nan 8.310 nan 0.000 0.501 173 P HA 0.125 nan 4.420 nan 0.000 0.253 173 P C -0.849 176.510 177.300 0.098 0.000 1.281 173 P CA 0.247 63.396 63.100 0.081 0.000 0.792 173 P CB 0.194 31.932 31.700 0.064 0.000 1.193 174 V N 0.345 120.326 119.914 0.111 0.000 2.604 174 V HA 0.330 4.451 4.120 0.000 0.000 0.305 174 V C 1.295 177.464 176.094 0.127 0.000 1.043 174 V CA -0.592 61.792 62.300 0.141 0.000 0.888 174 V CB 2.766 34.681 31.823 0.154 0.000 0.995 174 V HN -0.091 nan 8.190 nan 0.000 0.429 175 R N 3.069 123.653 120.500 0.139 0.000 2.103 175 R HA 0.256 4.596 4.340 0.000 0.000 0.212 175 R C 0.346 176.706 176.300 0.101 0.000 1.107 175 R CA 0.555 56.702 56.100 0.078 0.000 1.025 175 R CB 0.543 30.848 30.300 0.008 0.000 0.929 175 R HN 0.824 nan 8.270 nan 0.000 0.456 176 R N -0.476 120.152 120.500 0.213 0.000 2.626 176 R HA 0.465 4.805 4.340 0.000 0.000 0.274 176 R C -1.455 175.122 176.300 0.461 0.000 1.031 176 R CA -0.780 55.486 56.100 0.277 0.000 0.898 176 R CB 1.879 32.268 30.300 0.148 0.000 1.222 176 R HN -0.184 nan 8.270 nan 0.000 0.455 177 V N 1.242 121.352 119.914 0.327 0.000 2.581 177 V HA 0.890 5.010 4.120 0.000 0.000 0.303 177 V C -0.483 175.779 176.094 0.279 0.000 1.041 177 V CA -0.475 62.000 62.300 0.292 0.000 0.907 177 V CB 1.656 33.620 31.823 0.234 0.000 0.994 177 V HN 1.010 nan 8.190 nan 0.000 0.442 178 A N 4.648 127.615 122.820 0.245 0.000 2.488 178 A HA 0.916 5.236 4.320 0.000 0.000 0.298 178 A C -1.253 176.442 177.584 0.186 0.000 1.044 178 A CA -0.471 51.670 52.037 0.174 0.000 0.693 178 A CB 1.524 20.639 19.000 0.192 0.000 1.272 178 A HN 1.173 nan 8.150 nan 0.000 0.402 179 F N 0.286 120.286 119.950 0.083 0.000 2.565 179 F HA 0.833 5.360 4.527 0.000 0.000 0.313 179 F C -0.538 175.297 175.800 0.058 0.000 1.091 179 F CA -0.721 57.318 58.000 0.066 0.000 0.915 179 F CB 1.677 40.719 39.000 0.069 0.000 1.208 179 F HN 0.500 nan 8.300 nan 0.000 0.453 180 Q N 2.140 122.070 119.800 0.217 0.000 2.387 180 Q HA 0.641 4.981 4.340 0.000 0.000 0.273 180 Q C -1.408 174.725 176.000 0.223 0.000 1.089 180 Q CA -1.125 54.747 55.803 0.116 0.000 0.824 180 Q CB 3.197 31.967 28.738 0.053 0.000 1.367 180 Q HN 0.728 nan 8.270 nan 0.000 0.443 181 V N 1.781 121.795 119.914 0.167 0.000 2.313 181 V HA 0.196 4.316 4.120 0.000 0.000 0.262 181 V C -0.164 175.984 176.094 0.090 0.000 1.011 181 V CA -0.513 61.880 62.300 0.156 0.000 0.858 181 V CB 0.802 32.739 31.823 0.190 0.000 1.104 181 V HN 0.638 nan 8.190 nan 0.000 0.456 182 E N 2.215 122.458 120.200 0.072 0.000 2.404 182 E HA 0.048 4.398 4.350 0.000 0.000 0.261 182 E C 0.474 177.098 176.600 0.039 0.000 1.074 182 E CA 0.038 56.467 56.400 0.047 0.000 0.917 182 E CB 1.010 30.734 29.700 0.040 0.000 0.965 182 E HN 0.667 nan 8.360 nan 0.000 0.433 183 D N 1.118 121.534 120.400 0.027 0.000 2.097 183 D HA -0.102 4.538 4.640 0.000 0.000 0.195 183 D C 0.398 176.706 176.300 0.015 0.000 0.989 183 D CA 1.208 55.220 54.000 0.019 0.000 0.827 183 D CB -0.072 40.736 40.800 0.013 0.000 0.966 183 D HN 0.324 nan 8.370 nan 0.000 0.456 184 T N -1.749 112.815 114.554 0.015 0.000 2.885 184 T HA 0.498 4.848 4.350 0.000 0.000 0.322 184 T C 0.114 174.822 174.700 0.014 0.000 1.387 184 T CA -0.850 61.258 62.100 0.012 0.000 1.041 184 T CB 3.280 72.152 68.868 0.007 0.000 1.287 184 T HN 0.049 nan 8.240 nan 0.000 0.491 185 R N 0.637 121.146 120.500 0.014 0.000 2.610 185 R HA 0.661 5.001 4.340 0.000 0.000 0.171 185 R C -0.391 175.915 176.300 0.011 0.000 0.892 185 R CA 0.122 56.231 56.100 0.015 0.000 1.086 185 R CB 0.059 30.372 30.300 0.021 0.000 1.320 185 R HN 0.637 nan 8.270 nan 0.000 0.582 186 L N -1.021 120.208 121.223 0.010 0.000 2.671 186 L HA 0.732 5.072 4.340 0.000 0.000 0.259 186 L C -1.641 175.232 176.870 0.005 0.000 1.021 186 L CA -0.029 54.815 54.840 0.008 0.000 0.871 186 L CB 2.228 44.293 42.059 0.009 0.000 1.472 186 L HN 0.455 nan 8.230 nan 0.000 0.410 187 G N 1.239 110.040 108.800 0.003 0.000 2.321 187 G HA2 0.048 4.008 3.960 0.000 0.000 0.339 187 G HA3 0.048 4.008 3.960 0.000 0.000 0.339 187 G C -0.445 174.453 174.900 -0.003 0.000 1.518 187 G CA 0.025 45.124 45.100 -0.001 0.000 0.994 187 G HN 0.992 nan 8.290 nan 0.000 0.668 188 Q N -0.512 119.285 119.800 -0.004 0.000 2.119 188 Q HA 0.062 4.403 4.340 0.000 0.000 0.201 188 Q C 1.224 177.220 176.000 -0.007 0.000 0.972 188 Q CA 0.761 56.561 55.803 -0.005 0.000 0.847 188 Q CB 0.381 29.116 28.738 -0.006 0.000 0.903 188 Q HN 0.393 nan 8.270 nan 0.000 0.433 189 R N 0.271 120.764 120.500 -0.011 0.000 2.514 189 R HA 0.252 4.592 4.340 0.000 0.000 0.301 189 R C 0.408 176.699 176.300 -0.014 0.000 0.962 189 R CA 0.091 56.182 56.100 -0.014 0.000 0.882 189 R CB 1.446 31.733 30.300 -0.020 0.000 1.143 189 R HN 0.029 nan 8.270 nan 0.000 0.452 190 T N 0.932 115.479 114.554 -0.012 0.000 2.904 190 T HA -0.112 4.238 4.350 0.000 0.000 0.267 190 T C 0.134 174.827 174.700 -0.013 0.000 1.059 190 T CA 1.066 63.161 62.100 -0.009 0.000 1.137 190 T CB -0.202 68.663 68.868 -0.006 0.000 0.879 190 T HN 0.669 nan 8.240 nan 0.000 0.467 191 D N 2.449 122.837 120.400 -0.019 0.000 2.482 191 D HA 0.138 4.778 4.640 0.000 0.000 0.244 191 D C -0.155 176.122 176.300 -0.039 0.000 1.242 191 D CA 0.242 54.226 54.000 -0.027 0.000 1.097 191 D CB -0.154 40.627 40.800 -0.033 0.000 1.109 191 D HN 0.340 nan 8.370 nan 0.000 0.510 192 L N 0.691 121.897 121.223 -0.028 0.000 2.327 192 L HA 0.394 4.734 4.340 0.000 0.000 0.258 192 L C -0.554 176.307 176.870 -0.015 0.000 1.024 192 L CA -1.149 53.672 54.840 -0.032 0.000 0.825 192 L CB 2.199 44.246 42.059 -0.020 0.000 1.386 192 L HN -0.030 nan 8.230 nan 0.000 0.417 193 D N 0.651 121.044 120.400 -0.012 0.000 2.256 193 D HA 0.366 5.006 4.640 0.000 0.000 0.246 193 D C -0.718 175.606 176.300 0.040 0.000 1.042 193 D CA -0.396 53.616 54.000 0.020 0.000 0.841 193 D CB 1.935 42.751 40.800 0.027 0.000 1.223 193 D HN 0.203 nan 8.370 nan 0.000 0.470 194 K N 2.896 123.329 120.400 0.056 0.000 2.579 194 K HA 0.326 4.647 4.320 0.000 0.000 0.225 194 K C -1.407 175.246 176.600 0.089 0.000 0.992 194 K CA -0.769 55.556 56.287 0.065 0.000 1.018 194 K CB 0.536 33.067 32.500 0.053 0.000 1.249 194 K HN 0.299 nan 8.250 nan 0.000 0.489 195 L N 4.168 125.449 121.223 0.096 0.000 2.313 195 L HA 0.341 4.681 4.340 0.000 0.000 0.282 195 L C -0.618 176.331 176.870 0.132 0.000 1.092 195 L CA 0.578 55.490 54.840 0.121 0.000 0.831 195 L CB 1.087 43.192 42.059 0.077 0.000 1.159 195 L HN 0.660 nan 8.230 nan 0.000 0.442 196 T N 4.491 119.137 114.554 0.152 0.000 2.840 196 T HA 0.623 4.973 4.350 0.000 0.000 0.287 196 T C -0.627 174.169 174.700 0.161 0.000 0.991 196 T CA -0.768 61.413 62.100 0.135 0.000 0.964 196 T CB 0.890 69.802 68.868 0.073 0.000 0.954 196 T HN 0.699 nan 8.240 nan 0.000 0.438 197 L N 1.845 123.176 121.223 0.180 0.000 2.365 197 L HA 0.862 5.202 4.340 0.000 0.000 0.273 197 L C -0.382 176.513 176.870 0.042 0.000 1.000 197 L CA -1.430 53.526 54.840 0.193 0.000 0.819 197 L CB 1.829 44.047 42.059 0.266 0.000 1.284 197 L HN 0.797 nan 8.230 nan 0.000 0.418 198 R N 3.828 124.295 120.500 -0.054 0.000 2.343 198 R HA 0.762 5.102 4.340 0.000 0.000 0.320 198 R C -1.210 174.950 176.300 -0.234 0.000 0.956 198 R CA -0.670 55.248 56.100 -0.304 0.000 0.836 198 R CB 1.423 31.495 30.300 -0.380 0.000 1.151 198 R HN 0.676 nan 8.270 nan 0.000 0.450 199 I N 1.959 122.403 120.570 -0.210 0.000 2.525 199 I HA 0.414 4.585 4.170 0.000 0.000 0.301 199 I C -0.312 175.791 176.117 -0.022 0.000 0.992 199 I CA -0.814 60.499 61.300 0.022 0.000 1.162 199 I CB 1.619 39.765 38.000 0.244 0.000 1.332 199 I HN 0.418 nan 8.210 nan 0.000 0.458 200 W N 4.057 125.452 121.300 0.159 0.000 2.532 200 W HA 0.426 5.086 4.660 0.000 0.000 0.321 200 W C -0.477 176.094 176.519 0.086 0.000 1.037 200 W CA -0.531 56.875 57.345 0.102 0.000 1.220 200 W CB 2.304 31.774 29.460 0.016 0.000 1.361 200 W HN 0.398 nan 8.180 nan 0.000 0.468 201 T N -1.313 113.418 114.554 0.295 0.000 2.863 201 T HA 0.148 4.498 4.350 0.000 0.000 0.285 201 T C 0.743 175.529 174.700 0.143 0.000 1.009 201 T CA -0.646 61.567 62.100 0.189 0.000 0.989 201 T CB 2.164 71.123 68.868 0.152 0.000 1.004 201 T HN 0.374 nan 8.240 nan 0.000 0.455 202 D N 1.009 121.469 120.400 0.100 0.000 2.263 202 D HA 0.091 4.732 4.640 0.000 0.000 0.208 202 D C 1.605 177.940 176.300 0.058 0.000 0.971 202 D CA 1.462 55.501 54.000 0.065 0.000 0.867 202 D CB -0.503 40.323 40.800 0.043 0.000 0.929 202 D HN 1.132 nan 8.370 nan 0.000 0.492 203 G N -0.591 108.247 108.800 0.064 0.000 2.699 203 G HA2 -0.303 3.658 3.960 0.000 0.000 0.198 203 G HA3 -0.303 3.658 3.960 0.000 0.000 0.198 203 G C 1.148 176.067 174.900 0.032 0.000 1.033 203 G CA 0.709 45.840 45.100 0.052 0.000 0.728 203 G HN 0.412 nan 8.290 nan 0.000 0.484 204 S N 0.052 115.758 115.700 0.011 0.000 2.390 204 S HA -0.048 4.422 4.470 0.000 0.000 0.234 204 S C 1.524 176.119 174.600 -0.008 0.000 1.063 204 S CA 3.513 61.698 58.200 -0.025 0.000 1.108 204 S CB -0.616 62.555 63.200 -0.047 0.000 0.975 204 S HN 1.965 nan 8.310 nan 0.000 0.442 205 V N -2.823 117.103 119.914 0.020 0.000 3.181 205 V HA 0.792 4.912 4.120 0.000 0.000 0.314 205 V C 0.103 176.234 176.094 0.062 0.000 1.173 205 V CA -0.568 61.752 62.300 0.033 0.000 1.052 205 V CB 1.205 33.047 31.823 0.032 0.000 1.123 205 V HN 0.194 nan 8.190 nan 0.000 0.454 206 T N 0.291 114.888 114.554 0.072 0.000 2.952 206 T HA 0.557 4.907 4.350 0.000 0.000 0.286 206 T C -2.040 172.747 174.700 0.145 0.000 1.024 206 T CA -1.408 60.753 62.100 0.102 0.000 1.029 206 T CB 1.754 70.678 68.868 0.092 0.000 1.094 206 T HN 0.711 nan 8.240 nan 0.000 0.515 207 P HA -0.081 nan 4.420 nan 0.000 0.214 207 P C 1.643 179.174 177.300 0.385 0.000 1.169 207 P CA 0.904 64.209 63.100 0.342 0.000 0.908 207 P CB 0.044 31.943 31.700 0.331 0.000 0.791 208 L N -0.318 121.109 121.223 0.339 0.000 2.012 208 L HA -0.216 4.124 4.340 0.000 0.000 0.210 208 L C 2.353 179.214 176.870 -0.015 0.000 1.073 208 L CA 1.819 56.688 54.840 0.048 0.000 0.748 208 L CB -0.775 41.342 42.059 0.096 0.000 0.891 208 L HN -0.048 nan 8.230 nan 0.000 0.431 209 E N -0.026 120.199 120.200 0.041 0.000 2.065 209 E HA -0.330 4.020 4.350 0.000 0.000 0.201 209 E C 2.109 178.712 176.600 0.005 0.000 1.016 209 E CA 1.473 57.885 56.400 0.019 0.000 0.818 209 E CB -0.431 29.290 29.700 0.035 0.000 0.749 209 E HN 0.698 nan 8.360 nan 0.000 0.453 210 A N 1.793 124.634 122.820 0.036 0.000 1.851 210 A HA -0.199 4.121 4.320 0.000 0.000 0.216 210 A C 2.279 179.857 177.584 -0.010 0.000 1.195 210 A CA 1.541 53.599 52.037 0.035 0.000 0.622 210 A CB -0.848 18.205 19.000 0.087 0.000 0.831 210 A HN 0.239 nan 8.150 nan 0.000 0.444 211 L N 0.984 122.175 121.223 -0.053 0.000 2.034 211 L HA -0.293 4.047 4.340 0.000 0.000 0.217 211 L C 1.878 178.656 176.870 -0.154 0.000 1.077 211 L CA 2.717 57.461 54.840 -0.159 0.000 0.769 211 L CB -1.206 40.576 42.059 -0.461 0.000 0.890 211 L HN 0.582 nan 8.230 nan 0.000 0.435 212 N N -1.408 117.211 118.700 -0.135 0.000 2.058 212 N HA -0.228 4.512 4.740 0.000 0.000 0.191 212 N C 1.782 177.244 175.510 -0.080 0.000 1.037 212 N CA 1.382 54.367 53.050 -0.107 0.000 0.848 212 N CB -0.250 38.193 38.487 -0.074 0.000 1.021 212 N HN 0.525 nan 8.380 nan 0.000 0.422 213 Q N 0.621 120.388 119.800 -0.055 0.000 2.096 213 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 213 Q C 2.294 178.264 176.000 -0.050 0.000 0.982 213 Q CA 1.515 57.291 55.803 -0.045 0.000 0.850 213 Q CB -0.173 28.550 28.738 -0.024 0.000 0.901 213 Q HN 0.423 nan 8.270 nan 0.000 0.422 214 A N 0.320 123.114 122.820 -0.043 0.000 1.851 214 A HA -0.203 4.117 4.320 0.000 0.000 0.216 214 A C 2.322 179.871 177.584 -0.060 0.000 1.195 214 A CA 1.845 53.861 52.037 -0.035 0.000 0.622 214 A CB -1.081 17.904 19.000 -0.026 0.000 0.831 214 A HN 0.240 nan 8.150 nan 0.000 0.444 215 V N 0.342 120.203 119.914 -0.089 0.000 2.370 215 V HA -0.298 3.822 4.120 0.000 0.000 0.252 215 V C 2.593 178.630 176.094 -0.096 0.000 1.068 215 V CA 2.347 64.584 62.300 -0.105 0.000 1.061 215 V CB -0.866 30.871 31.823 -0.142 0.000 0.656 215 V HN 0.534 nan 8.190 nan 0.000 0.455 216 E N -0.060 120.083 120.200 -0.094 0.000 2.047 216 E HA -0.136 4.215 4.350 0.000 0.000 0.191 216 E C 2.182 178.703 176.600 -0.132 0.000 0.987 216 E CA 1.415 57.753 56.400 -0.103 0.000 0.799 216 E CB -0.245 29.401 29.700 -0.091 0.000 0.752 216 E HN 0.624 nan 8.360 nan 0.000 0.449 217 I N 0.890 121.383 120.570 -0.129 0.000 2.335 217 I HA -0.270 3.900 4.170 0.000 0.000 0.251 217 I C 2.498 178.484 176.117 -0.219 0.000 1.129 217 I CA 0.468 61.645 61.300 -0.205 0.000 1.402 217 I CB -0.248 37.682 38.000 -0.118 0.000 1.069 217 I HN 0.080 nan 8.210 nan 0.000 0.424 218 L N 0.751 121.928 121.223 -0.076 0.000 2.005 218 L HA -0.144 4.197 4.340 0.000 0.000 0.207 218 L C 2.646 179.496 176.870 -0.032 0.000 1.072 218 L CA 1.773 56.614 54.840 0.002 0.000 0.744 218 L CB -0.678 41.370 42.059 -0.018 0.000 0.895 218 L HN 0.063 nan 8.230 nan 0.000 0.433 219 R N -0.277 120.173 120.500 -0.083 0.000 2.083 219 R HA -0.194 4.147 4.340 0.000 0.000 0.237 219 R C 2.242 178.453 176.300 -0.148 0.000 1.137 219 R CA 1.864 57.907 56.100 -0.095 0.000 0.951 219 R CB -0.337 29.902 30.300 -0.103 0.000 0.851 219 R HN 0.538 nan 8.270 nan 0.000 0.434 220 E N -0.784 119.284 120.200 -0.219 0.000 2.097 220 E HA -0.231 4.120 4.350 0.000 0.000 0.196 220 E C 1.955 178.311 176.600 -0.406 0.000 1.000 220 E CA 1.385 57.578 56.400 -0.345 0.000 0.804 220 E CB -0.057 29.433 29.700 -0.349 0.000 0.740 220 E HN 0.464 nan 8.360 nan 0.000 0.454 221 H N -0.341 118.665 119.070 -0.106 0.000 2.357 221 H HA -0.084 4.472 4.556 0.001 0.000 0.301 221 H C 2.192 177.440 175.328 -0.133 0.000 1.082 221 H CA 0.760 56.830 56.048 0.036 0.000 1.342 221 H CB -0.212 29.568 29.762 0.030 0.000 1.389 221 H HN 0.108 nan 8.280 nan 0.000 0.511 222 L N 0.267 121.491 121.223 0.003 0.000 2.081 222 L HA -0.179 4.162 4.340 0.000 0.000 0.212 222 L C 2.655 179.541 176.870 0.026 0.000 1.080 222 L CA 1.784 56.644 54.840 0.034 0.000 0.754 222 L CB -1.121 40.970 42.059 0.052 0.000 0.893 222 L HN 0.255 nan 8.230 nan 0.000 0.433 223 T N -2.174 112.309 114.554 -0.119 0.000 2.915 223 T HA -0.189 4.161 4.350 0.000 0.000 0.269 223 T C 1.534 176.185 174.700 -0.081 0.000 1.071 223 T CA 0.615 62.640 62.100 -0.125 0.000 1.132 223 T CB -0.245 68.470 68.868 -0.255 0.000 0.878 223 T HN 0.261 nan 8.240 nan 0.000 0.479 224 Y N 0.198 120.448 120.300 -0.083 0.000 2.797 224 Y HA 0.109 4.659 4.550 0.001 0.000 0.307 224 Y C 1.290 177.133 175.900 -0.095 0.000 1.168 224 Y CA 0.049 58.080 58.100 -0.114 0.000 1.388 224 Y CB -1.061 37.301 38.460 -0.164 0.000 0.985 224 Y HN 0.400 nan 8.280 nan 0.000 0.545 225 F N -2.238 117.789 119.950 0.129 0.000 2.765 225 F HA -0.015 4.513 4.527 0.000 0.000 0.302 225 F C 2.232 178.062 175.800 0.049 0.000 1.111 225 F CA -0.166 57.878 58.000 0.074 0.000 1.359 225 F CB 0.144 39.170 39.000 0.043 0.000 1.097 225 F HN -0.049 nan 8.300 nan 0.000 0.577 226 S N 1.044 116.874 115.700 0.216 0.000 2.404 226 S HA -0.174 4.296 4.470 0.000 0.000 0.216 226 S C 0.928 175.589 174.600 0.101 0.000 1.039 226 S CA 1.098 59.374 58.200 0.127 0.000 1.062 226 S CB -0.551 62.700 63.200 0.085 0.000 1.046 226 S HN 0.422 nan 8.310 nan 0.000 0.415 227 N N 2.708 121.464 118.700 0.093 0.000 2.399 227 N HA 0.260 5.000 4.740 0.000 0.000 0.259 227 N C -2.771 172.780 175.510 0.070 0.000 1.160 227 N CA -0.876 52.215 53.050 0.068 0.000 0.946 227 N CB 0.238 38.759 38.487 0.057 0.000 1.156 227 N HN 0.180 nan 8.380 nan 0.000 0.489 228 P HA 0.227 nan 4.420 nan 0.000 0.274 228 P C -0.387 176.936 177.300 0.038 0.000 1.260 228 P CA -0.232 62.898 63.100 0.050 0.000 0.793 228 P CB 0.587 32.308 31.700 0.035 0.000 1.048 229 Q N 0.000 119.819 119.800 0.032 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 229 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481