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 1yqu_1_C DATA FIRST_RESID 5 DATA SEQUENCE QFSHNPLFCI DIIKTYKPDF TPRVAFILGS GLGALADQIE NAVAISYEKL DATA SEQUENCE PGFPVSXXXX XXXELVLGHL QGVPVVCMKG RGHFYEGRGM TIMTDAIRTF DATA SEQUENCE KLLGCELLFC TNAAGSLRPE VGAGSLVALK DHINTMPGTP MVGLNDDRFG DATA SEQUENCE ERFFSLANAY DAEYRALLQK VAKEEGFPLT EGVFVSYPGP NFETAAEIRM DATA SEQUENCE MQIIGGDVVG MSVVPEVISA RHCDLKVVAV SAITNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXQN FINLICGFLR KIA 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.563 176.000 -0.729 0.000 1.003 5 Q CA 0.000 55.465 55.803 -0.564 0.000 1.022 5 Q CB 0.000 28.613 28.738 -0.208 0.000 1.108 6 F N 0.527 120.467 119.950 -0.017 0.000 2.509 6 F HA 0.581 5.108 4.527 -0.000 0.000 0.334 6 F C 0.921 176.641 175.800 -0.133 0.000 1.060 6 F CA -0.923 57.026 58.000 -0.084 0.000 0.997 6 F CB 1.650 40.578 39.000 -0.119 0.000 1.271 6 F HN 0.443 nan 8.300 nan 0.000 0.488 7 S N -0.121 115.613 115.700 0.055 0.000 2.548 7 S HA 0.158 4.628 4.470 0.000 0.000 0.277 7 S C 0.237 174.719 174.600 -0.197 0.000 1.315 7 S CA -0.352 57.835 58.200 -0.022 0.000 1.050 7 S CB 0.086 63.270 63.200 -0.027 0.000 0.918 7 S HN 0.629 nan 8.310 nan 0.000 0.497 8 H N 3.950 122.960 119.070 -0.101 0.000 2.652 8 H HA 0.189 4.745 4.556 0.000 0.000 0.274 8 H C 0.986 175.908 175.328 -0.677 0.000 1.021 8 H CA -0.162 55.645 56.048 -0.401 0.000 1.187 8 H CB 0.290 29.691 29.762 -0.601 0.000 1.505 8 H HN 0.580 nan 8.280 nan 0.000 0.530 9 N N 1.412 120.016 118.700 -0.159 0.000 2.094 9 N HA -0.119 4.621 4.740 0.000 0.000 0.191 9 N C -0.954 174.581 175.510 0.042 0.000 1.023 9 N CA 1.033 54.132 53.050 0.082 0.000 0.857 9 N CB -1.206 37.355 38.487 0.123 0.000 1.013 9 N HN 0.364 nan 8.380 nan 0.000 0.426 10 P HA -0.051 nan 4.420 nan 0.000 0.216 10 P C 1.495 178.837 177.300 0.070 0.000 1.153 10 P CA 0.708 63.823 63.100 0.026 0.000 0.848 10 P CB 0.065 31.759 31.700 -0.011 0.000 0.787 11 L N -2.153 119.064 121.223 -0.011 0.000 2.083 11 L HA -0.136 4.204 4.340 0.000 0.000 0.209 11 L C 2.323 179.234 176.870 0.069 0.000 1.083 11 L CA 1.817 56.650 54.840 -0.010 0.000 0.752 11 L CB -1.502 40.506 42.059 -0.086 0.000 0.899 11 L HN -0.035 nan 8.230 nan 0.000 0.433 12 F N -1.892 118.139 119.950 0.135 0.000 2.113 12 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 12 F C 2.618 178.479 175.800 0.102 0.000 1.103 12 F CA 0.741 58.805 58.000 0.106 0.000 1.248 12 F CB -0.777 38.283 39.000 0.101 0.000 0.999 12 F HN 0.088 nan 8.300 nan 0.000 0.475 13 C N 0.433 119.920 119.300 0.312 0.000 2.413 13 C HA -0.190 4.270 4.460 0.000 0.000 0.277 13 C C 2.748 177.845 174.990 0.180 0.000 1.265 13 C CA 0.227 59.375 59.018 0.215 0.000 1.752 13 C CB -1.038 26.845 27.740 0.239 0.000 1.998 13 C HN 0.388 nan 8.230 nan 0.000 0.489 14 I N 1.295 121.970 120.570 0.175 0.000 2.151 14 I HA -0.193 3.977 4.170 0.000 0.000 0.243 14 I C 2.180 178.387 176.117 0.151 0.000 1.080 14 I CA 1.946 63.339 61.300 0.155 0.000 1.339 14 I CB -1.447 36.632 38.000 0.132 0.000 1.039 14 I HN 0.361 nan 8.210 nan 0.000 0.409 15 D N 0.565 121.061 120.400 0.159 0.000 2.117 15 D HA -0.088 4.552 4.640 0.000 0.000 0.198 15 D C 2.367 178.754 176.300 0.144 0.000 0.982 15 D CA 0.954 55.040 54.000 0.143 0.000 0.828 15 D CB -0.091 40.799 40.800 0.151 0.000 0.967 15 D HN 0.322 nan 8.370 nan 0.000 0.464 16 I N 0.643 121.312 120.570 0.164 0.000 2.226 16 I HA -0.220 3.950 4.170 0.000 0.000 0.245 16 I C 2.302 178.560 176.117 0.234 0.000 1.100 16 I CA 0.717 62.127 61.300 0.183 0.000 1.374 16 I CB -0.088 38.004 38.000 0.153 0.000 1.057 16 I HN -0.041 nan 8.210 nan 0.000 0.413 17 I N 0.535 121.212 120.570 0.180 0.000 2.394 17 I HA -0.269 3.901 4.170 0.000 0.000 0.251 17 I C 2.394 178.626 176.117 0.192 0.000 1.136 17 I CA 1.278 62.689 61.300 0.184 0.000 1.425 17 I CB -0.340 37.749 38.000 0.148 0.000 1.079 17 I HN 0.157 nan 8.210 nan 0.000 0.425 18 K N 0.153 120.647 120.400 0.157 0.000 2.152 18 K HA -0.150 4.170 4.320 0.000 0.000 0.206 18 K C 2.069 178.719 176.600 0.083 0.000 1.048 18 K CA 1.681 58.041 56.287 0.122 0.000 0.933 18 K CB -0.246 32.313 32.500 0.099 0.000 0.721 18 K HN 0.296 nan 8.250 nan 0.000 0.447 19 T N 0.054 114.649 114.554 0.069 0.000 2.821 19 T HA -0.120 4.230 4.350 0.000 0.000 0.267 19 T C 1.285 175.884 174.700 -0.168 0.000 1.046 19 T CA 1.285 63.341 62.100 -0.073 0.000 1.139 19 T CB -0.155 68.616 68.868 -0.161 0.000 0.871 19 T HN 0.233 nan 8.240 nan 0.000 0.454 20 Y N 0.337 120.637 120.300 0.001 0.000 2.510 20 Y HA 0.387 4.937 4.550 0.000 0.000 0.273 20 Y C 1.105 176.982 175.900 -0.038 0.000 1.119 20 Y CA 0.119 58.206 58.100 -0.021 0.000 1.286 20 Y CB 0.451 38.892 38.460 -0.032 0.000 1.061 20 Y HN -0.073 nan 8.280 nan 0.000 0.542 21 K N 1.217 121.686 120.400 0.115 0.000 2.950 21 K HA 0.255 4.575 4.320 0.000 0.000 0.199 21 K C -3.143 173.517 176.600 0.099 0.000 1.144 21 K CA -2.142 54.162 56.287 0.029 0.000 0.983 21 K CB 0.668 33.115 32.500 -0.088 0.000 1.187 21 K HN -0.165 nan 8.250 nan 0.000 0.595 22 P HA 0.118 nan 4.420 nan 0.000 0.272 22 P C -0.864 176.531 177.300 0.159 0.000 1.230 22 P CA 0.233 63.398 63.100 0.108 0.000 0.788 22 P CB 0.517 32.254 31.700 0.062 0.000 0.949 23 D N -0.619 119.871 120.400 0.150 0.000 2.735 23 D HA -0.239 4.401 4.640 0.000 0.000 0.235 23 D C -0.715 175.730 176.300 0.242 0.000 1.175 23 D CA 1.192 55.282 54.000 0.151 0.000 0.683 23 D CB -1.430 39.439 40.800 0.115 0.000 1.008 23 D HN 0.359 nan 8.370 nan 0.000 0.416 24 F N 0.550 120.537 119.950 0.062 0.000 2.562 24 F HA 0.310 4.837 4.527 -0.000 0.000 0.319 24 F C -0.583 175.249 175.800 0.053 0.000 1.154 24 F CA -0.455 57.583 58.000 0.063 0.000 0.931 24 F CB 1.759 40.794 39.000 0.058 0.000 1.198 24 F HN -0.236 nan 8.300 nan 0.000 0.444 25 T N 7.818 122.068 114.554 -0.507 0.000 2.977 25 T HA 0.339 4.689 4.350 0.000 0.000 0.346 25 T C -2.726 171.600 174.700 -0.623 0.000 1.140 25 T CA -1.182 60.679 62.100 -0.398 0.000 1.040 25 T CB 0.905 69.670 68.868 -0.172 0.000 1.046 25 T HN 0.338 nan 8.240 nan 0.000 0.494 26 P HA 0.298 nan 4.420 nan 0.000 0.271 26 P C 0.298 177.474 177.300 -0.206 0.000 1.218 26 P CA -0.473 62.349 63.100 -0.463 0.000 0.780 26 P CB 1.718 33.317 31.700 -0.167 0.000 0.901 27 R N 0.746 121.159 120.500 -0.145 0.000 2.195 27 R HA 0.226 4.566 4.340 0.000 0.000 0.197 27 R C 0.039 176.294 176.300 -0.076 0.000 0.990 27 R CA 0.378 56.429 56.100 -0.082 0.000 1.048 27 R CB 0.504 30.773 30.300 -0.052 0.000 0.997 27 R HN 0.331 nan 8.270 nan 0.000 0.502 28 V N 0.958 120.825 119.914 -0.077 0.000 2.604 28 V HA 0.552 4.672 4.120 0.000 0.000 0.305 28 V C -0.653 175.304 176.094 -0.230 0.000 1.043 28 V CA -1.017 61.191 62.300 -0.154 0.000 0.888 28 V CB 1.706 33.464 31.823 -0.109 0.000 0.995 28 V HN 0.151 nan 8.190 nan 0.000 0.429 29 A N 4.337 126.898 122.820 -0.431 0.000 2.318 29 A HA 0.911 5.231 4.320 0.000 0.000 0.324 29 A C -1.176 176.042 177.584 -0.611 0.000 1.170 29 A CA -0.286 51.359 52.037 -0.653 0.000 0.810 29 A CB 0.587 18.842 19.000 -1.241 0.000 1.198 29 A HN 0.606 nan 8.150 nan 0.000 0.484 30 F N 1.026 120.803 119.950 -0.288 0.000 2.522 30 F HA 0.624 5.151 4.527 -0.000 0.000 0.324 30 F C 0.118 175.904 175.800 -0.024 0.000 1.077 30 F CA -0.488 57.451 58.000 -0.102 0.000 0.944 30 F CB 2.109 41.044 39.000 -0.108 0.000 1.175 30 F HN 0.338 nan 8.300 nan 0.000 0.468 31 I N 4.245 124.961 120.570 0.243 0.000 2.411 31 I HA 0.290 4.460 4.170 0.000 0.000 0.284 31 I C -1.103 175.116 176.117 0.171 0.000 1.012 31 I CA -0.427 60.999 61.300 0.211 0.000 1.119 31 I CB 1.268 39.369 38.000 0.168 0.000 1.261 31 I HN 0.298 nan 8.210 nan 0.000 0.448 32 L N 6.260 127.559 121.223 0.128 0.000 2.257 32 L HA 0.467 4.807 4.340 0.000 0.000 0.290 32 L C 1.178 178.088 176.870 0.065 0.000 1.044 32 L CA -0.333 54.531 54.840 0.041 0.000 0.810 32 L CB 0.979 43.025 42.059 -0.023 0.000 1.193 32 L HN 0.679 nan 8.230 nan 0.000 0.425 33 G N 2.270 111.108 108.800 0.065 0.000 2.393 33 G HA2 0.057 4.017 3.960 0.000 0.000 0.268 33 G HA3 0.057 4.017 3.960 0.000 0.000 0.268 33 G C 0.871 175.835 174.900 0.107 0.000 1.472 33 G CA -0.033 45.136 45.100 0.115 0.000 1.059 33 G HN 0.617 nan 8.290 nan 0.000 0.555 34 S N 0.085 115.868 115.700 0.139 0.000 2.415 34 S HA -0.089 4.381 4.470 0.000 0.000 0.236 34 S C 2.306 176.947 174.600 0.069 0.000 1.295 34 S CA 1.200 59.472 58.200 0.120 0.000 2.080 34 S CB -1.143 62.138 63.200 0.134 0.000 0.831 34 S HN 0.953 nan 8.310 nan 0.000 0.368 35 G N 0.406 109.243 108.800 0.062 0.000 2.916 35 G HA2 0.072 4.032 3.960 0.000 0.000 0.205 35 G HA3 0.072 4.032 3.960 0.000 0.000 0.205 35 G C 0.683 175.580 174.900 -0.005 0.000 1.163 35 G CA -0.030 45.089 45.100 0.031 0.000 0.821 35 G HN 0.411 nan 8.290 nan 0.000 0.515 36 L N 0.542 121.748 121.223 -0.028 0.000 2.612 36 L HA 0.155 4.495 4.340 0.000 0.000 0.230 36 L C 2.562 179.364 176.870 -0.114 0.000 1.140 36 L CA 0.189 54.963 54.840 -0.109 0.000 0.896 36 L CB 0.029 41.967 42.059 -0.202 0.000 1.065 36 L HN 0.325 nan 8.230 nan 0.000 0.447 37 G N -0.084 108.677 108.800 -0.065 0.000 2.440 37 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 37 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 37 G C 1.670 176.518 174.900 -0.087 0.000 1.154 37 G CA 0.707 45.766 45.100 -0.068 0.000 0.767 37 G HN 0.483 nan 8.290 nan 0.000 0.552 38 A N 0.254 123.029 122.820 -0.075 0.000 2.159 38 A HA -0.102 4.218 4.320 0.000 0.000 0.222 38 A C 2.270 179.797 177.584 -0.096 0.000 1.163 38 A CA 1.819 53.813 52.037 -0.072 0.000 0.664 38 A CB -0.333 18.634 19.000 -0.055 0.000 0.803 38 A HN 0.515 nan 8.150 nan 0.000 0.470 39 L N -0.586 120.554 121.223 -0.138 0.000 2.072 39 L HA 0.068 4.408 4.340 0.000 0.000 0.205 39 L C 2.568 179.335 176.870 -0.172 0.000 1.079 39 L CA 2.139 56.873 54.840 -0.178 0.000 0.752 39 L CB -0.992 40.901 42.059 -0.276 0.000 0.906 39 L HN 0.301 nan 8.230 nan 0.000 0.436 40 A N -0.865 121.858 122.820 -0.162 0.000 2.131 40 A HA -0.215 4.105 4.320 0.000 0.000 0.220 40 A C 1.855 179.382 177.584 -0.096 0.000 1.158 40 A CA 1.716 53.673 52.037 -0.133 0.000 0.665 40 A CB -0.830 18.108 19.000 -0.103 0.000 0.795 40 A HN 0.598 nan 8.150 nan 0.000 0.460 41 D N -0.463 119.885 120.400 -0.086 0.000 2.264 41 D HA -0.103 4.537 4.640 0.000 0.000 0.208 41 D C 1.413 177.679 176.300 -0.057 0.000 0.966 41 D CA 1.004 54.966 54.000 -0.063 0.000 0.864 41 D CB -0.133 40.634 40.800 -0.054 0.000 0.933 41 D HN 0.639 nan 8.370 nan 0.000 0.499 42 Q N 0.026 119.784 119.800 -0.069 0.000 2.247 42 Q HA 0.210 4.550 4.340 0.000 0.000 0.205 42 Q C 0.195 176.167 176.000 -0.047 0.000 0.896 42 Q CA -0.169 55.602 55.803 -0.054 0.000 0.950 42 Q CB 0.724 29.427 28.738 -0.059 0.000 1.054 42 Q HN 0.252 nan 8.270 nan 0.000 0.482 43 I N 1.437 121.976 120.570 -0.052 0.000 2.441 43 I HA 0.013 4.183 4.170 0.000 0.000 0.287 43 I C 0.463 176.579 176.117 -0.001 0.000 1.049 43 I CA -0.084 61.197 61.300 -0.031 0.000 1.381 43 I CB 0.880 38.850 38.000 -0.049 0.000 1.409 43 I HN 0.047 nan 8.210 nan 0.000 0.523 44 E N 5.501 125.727 120.200 0.044 0.000 2.324 44 E HA 0.077 4.427 4.350 0.000 0.000 0.271 44 E C -0.266 176.376 176.600 0.069 0.000 1.028 44 E CA 0.069 56.507 56.400 0.064 0.000 0.890 44 E CB 0.215 29.980 29.700 0.108 0.000 1.004 44 E HN 0.530 nan 8.360 nan 0.000 0.431 45 N N 1.401 120.120 118.700 0.031 0.000 2.738 45 N HA -0.239 4.501 4.740 0.000 0.000 0.249 45 N C -1.028 174.468 175.510 -0.025 0.000 1.047 45 N CA 0.293 53.351 53.050 0.014 0.000 0.707 45 N CB -0.777 37.739 38.487 0.047 0.000 0.937 45 N HN 0.491 nan 8.380 nan 0.000 0.545 46 A N 0.059 122.860 122.820 -0.031 0.000 2.492 46 A HA 0.433 4.753 4.320 0.000 0.000 0.254 46 A C 0.467 178.014 177.584 -0.062 0.000 1.091 46 A CA 0.095 52.098 52.037 -0.056 0.000 0.768 46 A CB 0.584 19.556 19.000 -0.047 0.000 1.028 46 A HN 0.167 nan 8.150 nan 0.000 0.498 47 V N 2.503 122.365 119.914 -0.088 0.000 2.409 47 V HA 0.606 4.726 4.120 0.000 0.000 0.291 47 V C 0.445 176.492 176.094 -0.080 0.000 1.020 47 V CA -0.198 62.062 62.300 -0.068 0.000 0.848 47 V CB 1.305 33.086 31.823 -0.069 0.000 0.990 47 V HN 1.144 nan 8.190 nan 0.000 0.430 48 A N 6.618 129.391 122.820 -0.079 0.000 2.288 48 A HA 0.887 5.207 4.320 0.000 0.000 0.320 48 A C -0.647 176.831 177.584 -0.177 0.000 1.217 48 A CA -0.460 51.510 52.037 -0.111 0.000 0.840 48 A CB 0.519 19.459 19.000 -0.100 0.000 1.179 48 A HN 0.785 nan 8.150 nan 0.000 0.504 49 I N 1.992 122.430 120.570 -0.220 0.000 2.389 49 I HA 0.252 4.422 4.170 0.000 0.000 0.288 49 I C 0.671 176.639 176.117 -0.248 0.000 0.999 49 I CA -0.479 60.619 61.300 -0.337 0.000 1.129 49 I CB 2.000 39.746 38.000 -0.423 0.000 1.288 49 I HN 0.623 nan 8.210 nan 0.000 0.444 50 S N 4.466 120.030 115.700 -0.227 0.000 2.549 50 S HA 0.083 4.553 4.470 0.000 0.000 0.283 50 S C 1.035 175.594 174.600 -0.068 0.000 1.320 50 S CA -0.059 58.037 58.200 -0.174 0.000 1.058 50 S CB 0.336 63.462 63.200 -0.123 0.000 0.882 50 S HN 0.431 nan 8.310 nan 0.000 0.498 51 Y N 2.577 122.814 120.300 -0.104 0.000 2.465 51 Y HA -0.070 4.480 4.550 -0.000 0.000 0.289 51 Y C 2.099 177.974 175.900 -0.043 0.000 1.150 51 Y CA 0.942 58.997 58.100 -0.075 0.000 1.293 51 Y CB -0.747 37.753 38.460 0.066 0.000 0.977 51 Y HN 0.766 nan 8.280 nan 0.000 0.556 52 E N -0.188 120.071 120.200 0.098 0.000 2.418 52 E HA -0.116 4.234 4.350 0.000 0.000 0.197 52 E C 1.347 177.958 176.600 0.018 0.000 1.026 52 E CA 0.555 56.988 56.400 0.055 0.000 0.862 52 E CB -0.047 29.670 29.700 0.027 0.000 0.799 52 E HN 0.447 nan 8.360 nan 0.000 0.518 53 K N 0.212 120.598 120.400 -0.023 0.000 2.358 53 K HA 0.210 4.530 4.320 0.000 0.000 0.197 53 K C -0.112 176.460 176.600 -0.048 0.000 1.025 53 K CA 0.019 56.280 56.287 -0.045 0.000 1.104 53 K CB 0.720 33.152 32.500 -0.113 0.000 0.855 53 K HN -0.030 nan 8.250 nan 0.000 0.531 54 L N 3.316 124.511 121.223 -0.048 0.000 2.353 54 L HA 0.337 4.677 4.340 0.000 0.000 0.270 54 L C -2.436 174.512 176.870 0.131 0.000 1.003 54 L CA -2.259 52.548 54.840 -0.055 0.000 0.862 54 L CB 1.322 43.097 42.059 -0.473 0.000 1.221 54 L HN -0.157 nan 8.230 nan 0.000 0.430 55 P HA 0.040 nan 4.420 nan 0.000 0.264 55 P C 0.861 178.297 177.300 0.226 0.000 1.193 55 P CA 0.873 64.088 63.100 0.192 0.000 0.763 55 P CB 1.339 33.174 31.700 0.226 0.000 0.810 56 G N 2.207 111.087 108.800 0.132 0.000 2.258 56 G HA2 -0.250 3.710 3.960 0.000 0.000 0.233 56 G HA3 -0.250 3.710 3.960 0.000 0.000 0.233 56 G C -0.074 174.769 174.900 -0.095 0.000 1.006 56 G CA -0.479 44.629 45.100 0.013 0.000 0.620 56 G HN 0.419 nan 8.290 nan 0.000 0.511 57 F N 3.382 123.228 119.950 -0.173 0.000 2.484 57 F HA 0.427 4.954 4.527 -0.000 0.000 0.360 57 F C -1.046 174.587 175.800 -0.277 0.000 1.101 57 F CA -1.449 56.348 58.000 -0.338 0.000 1.251 57 F CB 0.794 39.523 39.000 -0.450 0.000 1.132 57 F HN -0.098 nan 8.300 nan 0.000 0.570 58 P HA -0.028 nan 4.420 nan 0.000 0.252 58 P C -0.350 177.027 177.300 0.129 0.000 1.635 58 P CA 0.179 63.226 63.100 -0.089 0.000 1.206 58 P CB -0.305 31.307 31.700 -0.147 0.000 1.911 59 V N 2.470 122.484 119.914 0.166 0.000 2.539 59 V HA -0.089 4.031 4.120 0.000 0.000 0.300 59 V C 1.704 177.905 176.094 0.178 0.000 1.019 59 V CA 0.636 63.074 62.300 0.230 0.000 1.160 59 V CB -0.144 31.764 31.823 0.141 0.000 0.901 59 V HN 0.536 nan 8.190 nan 0.000 0.481 69 L N 2.212 123.388 121.223 -0.079 0.000 2.322 69 L HA 0.621 4.961 4.340 0.000 0.000 0.281 69 L C -1.546 175.332 176.870 0.013 0.000 1.014 69 L CA -0.609 54.312 54.840 0.134 0.000 0.815 69 L CB 1.823 43.971 42.059 0.147 0.000 1.247 69 L HN 0.536 nan 8.230 nan 0.000 0.421 70 V N 5.981 125.920 119.914 0.040 0.000 2.448 70 V HA 0.496 4.616 4.120 0.000 0.000 0.295 70 V C -0.420 175.673 176.094 -0.002 0.000 1.025 70 V CA -0.695 61.596 62.300 -0.015 0.000 0.859 70 V CB 1.582 33.384 31.823 -0.034 0.000 0.988 70 V HN 0.492 nan 8.190 nan 0.000 0.431 71 L N 4.298 125.478 121.223 -0.070 0.000 2.329 71 L HA 0.991 5.331 4.340 0.000 0.000 0.279 71 L C 0.591 177.280 176.870 -0.301 0.000 1.014 71 L CA 0.207 54.954 54.840 -0.154 0.000 0.814 71 L CB 1.002 42.888 42.059 -0.288 0.000 1.257 71 L HN 0.890 nan 8.230 nan 0.000 0.424 72 G N 1.957 110.595 108.800 -0.271 0.000 2.399 72 G HA2 0.204 4.164 3.960 0.000 0.000 0.256 72 G HA3 0.204 4.164 3.960 0.000 0.000 0.256 72 G C -1.405 173.432 174.900 -0.105 0.000 1.236 72 G CA -0.622 44.352 45.100 -0.210 0.000 0.914 72 G HN 0.532 nan 8.290 nan 0.000 0.482 73 H N -0.787 118.348 119.070 0.108 0.000 2.622 73 H HA 0.752 5.308 4.556 -0.000 0.000 0.363 73 H C -1.261 174.103 175.328 0.059 0.000 1.151 73 H CA -0.384 55.740 56.048 0.127 0.000 1.184 73 H CB 2.345 32.175 29.762 0.113 0.000 1.643 73 H HN 0.370 nan 8.280 nan 0.000 0.531 74 L N 2.662 123.970 121.223 0.141 0.000 2.470 74 L HA 0.144 4.484 4.340 0.000 0.000 0.268 74 L C -0.352 176.568 176.870 0.084 0.000 0.964 74 L CA -0.391 54.487 54.840 0.062 0.000 0.839 74 L CB 1.627 43.676 42.059 -0.017 0.000 1.276 74 L HN 0.594 nan 8.230 nan 0.000 0.403 75 Q N 3.440 123.277 119.800 0.062 0.000 2.457 75 Q HA -0.202 4.138 4.340 0.000 0.000 0.283 75 Q C 1.091 177.139 176.000 0.080 0.000 1.234 75 Q CA 1.313 57.151 55.803 0.059 0.000 0.877 75 Q CB -1.966 26.806 28.738 0.056 0.000 1.250 75 Q HN 1.276 nan 8.270 nan 0.000 0.481 76 G N -2.102 106.763 108.800 0.110 0.000 2.203 76 G HA2 -0.314 3.646 3.960 0.000 0.000 0.263 76 G HA3 -0.314 3.646 3.960 0.000 0.000 0.263 76 G C 0.149 175.181 174.900 0.219 0.000 1.012 76 G CA 0.380 45.561 45.100 0.134 0.000 0.749 76 G HN 0.459 nan 8.290 nan 0.000 0.512 77 V N 1.802 121.848 119.914 0.220 0.000 2.459 77 V HA 0.508 4.628 4.120 0.000 0.000 0.295 77 V C -1.610 174.556 176.094 0.121 0.000 1.029 77 V CA -1.908 60.497 62.300 0.174 0.000 0.874 77 V CB 2.048 33.935 31.823 0.106 0.000 0.985 77 V HN 0.172 nan 8.190 nan 0.000 0.438 78 P HA 0.167 nan 4.420 nan 0.000 0.266 78 P C -0.752 176.492 177.300 -0.093 0.000 1.215 78 P CA 0.368 63.291 63.100 -0.295 0.000 0.763 78 P CB 1.369 32.818 31.700 -0.419 0.000 0.806 79 V N 4.718 124.686 119.914 0.091 0.000 2.962 79 V HA 0.449 4.569 4.120 0.000 0.000 0.313 79 V C -0.259 175.981 176.094 0.244 0.000 1.099 79 V CA -0.938 61.459 62.300 0.163 0.000 0.971 79 V CB 3.033 34.967 31.823 0.185 0.000 1.028 79 V HN 0.369 nan 8.190 nan 0.000 0.430 80 V N 3.684 123.705 119.914 0.178 0.000 2.735 80 V HA 0.729 4.849 4.120 0.000 0.000 0.310 80 V C -1.023 175.149 176.094 0.129 0.000 1.061 80 V CA -0.151 62.251 62.300 0.169 0.000 0.913 80 V CB 1.746 33.679 31.823 0.184 0.000 1.005 80 V HN 1.011 nan 8.190 nan 0.000 0.428 81 C N 7.106 126.501 119.300 0.160 0.000 2.535 81 C HA 0.575 5.035 4.460 0.000 0.000 0.319 81 C C -0.154 174.985 174.990 0.248 0.000 1.171 81 C CA -0.723 58.400 59.018 0.175 0.000 1.394 81 C CB 1.578 29.355 27.740 0.063 0.000 1.990 81 C HN 0.917 nan 8.230 nan 0.000 0.466 82 M N 3.371 123.164 119.600 0.322 0.000 2.063 82 M HA 0.282 4.762 4.480 0.000 0.000 0.348 82 M C -0.104 176.367 176.300 0.286 0.000 1.180 82 M CA 0.062 55.626 55.300 0.440 0.000 1.059 82 M CB 0.743 33.659 32.600 0.526 0.000 1.544 82 M HN 0.522 nan 8.290 nan 0.000 0.447 83 K N 3.175 123.694 120.400 0.200 0.000 2.206 83 K HA 0.506 4.826 4.320 0.000 0.000 0.268 83 K C 0.006 176.671 176.600 0.107 0.000 1.111 83 K CA -0.292 56.040 56.287 0.075 0.000 0.955 83 K CB 0.467 32.944 32.500 -0.038 0.000 1.406 83 K HN 0.952 nan 8.250 nan 0.000 0.427 84 G N 2.319 111.233 108.800 0.190 0.000 2.885 84 G HA2 -0.131 3.829 3.960 0.000 0.000 0.685 84 G HA3 -0.131 3.829 3.960 0.000 0.000 0.685 84 G C -0.921 174.160 174.900 0.302 0.000 1.216 84 G CA -1.136 44.104 45.100 0.233 0.000 0.790 84 G HN 0.618 nan 8.290 nan 0.000 0.631 85 R N 0.504 121.095 120.500 0.152 0.000 2.950 85 R HA 0.920 5.260 4.340 0.000 0.000 0.253 85 R C 0.440 176.658 176.300 -0.138 0.000 1.168 85 R CA -0.578 55.506 56.100 -0.026 0.000 1.014 85 R CB 1.041 31.247 30.300 -0.157 0.000 1.228 85 R HN 1.462 nan 8.270 nan 0.000 0.487 86 G N -0.340 108.293 108.800 -0.278 0.000 2.400 86 G HA2 0.590 4.550 3.960 0.000 0.000 0.333 86 G HA3 0.590 4.550 3.960 0.000 0.000 0.333 86 G C -1.386 173.226 174.900 -0.480 0.000 1.143 86 G CA -0.563 44.387 45.100 -0.250 0.000 0.914 86 G HN 0.570 nan 8.290 nan 0.000 0.480 87 H N 0.055 118.926 119.070 -0.332 0.000 2.834 87 H HA 0.351 4.907 4.556 0.000 0.000 0.369 87 H C 0.233 175.325 175.328 -0.393 0.000 1.174 87 H CA -0.850 54.906 56.048 -0.486 0.000 1.165 87 H CB 1.876 30.927 29.762 -1.185 0.000 1.820 87 H HN 0.377 nan 8.280 nan 0.000 0.558 88 F N 1.532 121.365 119.950 -0.195 0.000 2.171 88 F HA -0.225 4.302 4.527 0.000 0.000 0.300 88 F C 1.620 177.388 175.800 -0.054 0.000 1.090 88 F CA 1.233 59.172 58.000 -0.101 0.000 1.293 88 F CB -0.187 38.790 39.000 -0.038 0.000 1.013 88 F HN 0.687 nan 8.300 nan 0.000 0.486 89 Y N -0.233 120.103 120.300 0.060 0.000 2.639 89 Y HA 0.058 4.608 4.550 0.000 0.000 0.297 89 Y C 1.644 177.446 175.900 -0.162 0.000 1.151 89 Y CA 0.516 58.564 58.100 -0.086 0.000 1.335 89 Y CB -1.935 36.520 38.460 -0.010 0.000 0.994 89 Y HN 0.243 nan 8.280 nan 0.000 0.548 90 E N 0.474 120.645 120.200 -0.049 0.000 2.427 90 E HA 0.118 4.468 4.350 0.000 0.000 0.196 90 E C 1.654 178.190 176.600 -0.106 0.000 1.028 90 E CA 0.570 56.973 56.400 0.004 0.000 0.864 90 E CB -0.216 29.465 29.700 -0.033 0.000 0.813 90 E HN 0.739 nan 8.360 nan 0.000 0.514 91 G N 1.644 110.284 108.800 -0.267 0.000 2.159 91 G HA2 -0.289 3.671 3.960 0.000 0.000 0.227 91 G HA3 -0.289 3.671 3.960 0.000 0.000 0.227 91 G C 0.699 175.468 174.900 -0.217 0.000 0.986 91 G CA 0.020 44.964 45.100 -0.259 0.000 0.651 91 G HN 0.198 nan 8.290 nan 0.000 0.523 92 R N 0.466 120.840 120.500 -0.210 0.000 2.552 92 R HA 0.470 4.810 4.340 0.000 0.000 0.314 92 R C 1.414 177.639 176.300 -0.125 0.000 1.041 92 R CA 0.418 56.435 56.100 -0.137 0.000 1.076 92 R CB 0.364 30.604 30.300 -0.099 0.000 1.290 92 R HN 1.384 nan 8.270 nan 0.000 0.563 93 G N 1.341 110.027 108.800 -0.191 0.000 2.750 93 G HA2 -0.289 3.671 3.960 0.000 0.000 0.228 93 G HA3 -0.289 3.671 3.960 0.000 0.000 0.228 93 G C 0.540 175.528 174.900 0.148 0.000 1.367 93 G CA -0.435 44.653 45.100 -0.020 0.000 0.871 93 G HN 0.076 nan 8.290 nan 0.000 0.560 94 M N 1.341 121.092 119.600 0.252 0.000 2.619 94 M HA 0.032 4.512 4.480 0.000 0.000 0.251 94 M C 2.512 178.832 176.300 0.032 0.000 1.106 94 M CA 2.049 57.453 55.300 0.174 0.000 1.086 94 M CB -1.305 31.351 32.600 0.093 0.000 1.465 94 M HN 0.918 nan 8.290 nan 0.000 0.506 95 T N -2.977 111.572 114.554 -0.008 0.000 3.107 95 T HA 0.132 4.482 4.350 0.000 0.000 0.249 95 T C 1.627 176.259 174.700 -0.113 0.000 1.096 95 T CA -0.116 61.941 62.100 -0.072 0.000 1.012 95 T CB -0.520 68.303 68.868 -0.075 0.000 0.977 95 T HN 0.325 nan 8.240 nan 0.000 0.527 96 I N 0.337 120.847 120.570 -0.101 0.000 2.399 96 I HA -0.128 4.042 4.170 0.000 0.000 0.254 96 I C 1.516 177.504 176.117 -0.214 0.000 1.146 96 I CA 1.349 62.563 61.300 -0.144 0.000 1.412 96 I CB -0.002 37.920 38.000 -0.129 0.000 1.076 96 I HN 0.233 nan 8.210 nan 0.000 0.432 97 M N -0.955 118.514 119.600 -0.219 0.000 2.333 97 M HA 0.079 4.559 4.480 0.000 0.000 0.257 97 M C 1.851 177.952 176.300 -0.332 0.000 1.078 97 M CA 0.456 55.582 55.300 -0.289 0.000 1.005 97 M CB -0.459 32.006 32.600 -0.224 0.000 1.444 97 M HN 0.102 nan 8.290 nan 0.000 0.496 98 T N 0.909 115.292 114.554 -0.285 0.000 2.737 98 T HA -0.124 4.226 4.350 0.000 0.000 0.265 98 T C 1.336 175.788 174.700 -0.414 0.000 1.038 98 T CA 1.504 63.418 62.100 -0.310 0.000 1.144 98 T CB -0.045 68.670 68.868 -0.255 0.000 0.866 98 T HN 0.274 nan 8.240 nan 0.000 0.434 99 D N 1.266 121.418 120.400 -0.413 0.000 2.123 99 D HA -0.031 4.609 4.640 0.000 0.000 0.196 99 D C 2.376 178.308 176.300 -0.614 0.000 0.992 99 D CA 1.290 55.020 54.000 -0.451 0.000 0.833 99 D CB -0.492 40.109 40.800 -0.331 0.000 0.954 99 D HN 0.382 nan 8.370 nan 0.000 0.455 100 A N 0.672 122.963 122.820 -0.881 0.000 1.883 100 A HA -0.183 4.137 4.320 0.000 0.000 0.217 100 A C 2.214 179.104 177.584 -1.156 0.000 1.186 100 A CA 1.095 52.310 52.037 -1.370 0.000 0.624 100 A CB -0.692 17.339 19.000 -1.615 0.000 0.822 100 A HN 0.132 nan 8.150 nan 0.000 0.444 101 I N -0.171 119.935 120.570 -0.773 0.000 2.264 101 I HA -0.210 3.960 4.170 0.000 0.000 0.248 101 I C 2.536 178.450 176.117 -0.339 0.000 1.111 101 I CA 1.378 62.397 61.300 -0.468 0.000 1.382 101 I CB -0.489 37.379 38.000 -0.220 0.000 1.060 101 I HN 0.259 nan 8.210 nan 0.000 0.418 102 R N -0.791 119.453 120.500 -0.427 0.000 2.115 102 R HA -0.106 4.234 4.340 0.000 0.000 0.230 102 R C 2.146 178.340 176.300 -0.177 0.000 1.111 102 R CA 1.682 57.541 56.100 -0.402 0.000 0.976 102 R CB -0.536 29.233 30.300 -0.886 0.000 0.870 102 R HN 0.342 nan 8.270 nan 0.000 0.445 103 T N 0.714 115.122 114.554 -0.243 0.000 2.777 103 T HA -0.090 4.260 4.350 0.000 0.000 0.266 103 T C 1.285 176.045 174.700 0.100 0.000 1.040 103 T CA 1.129 63.200 62.100 -0.049 0.000 1.141 103 T CB -0.185 68.677 68.868 -0.012 0.000 0.868 103 T HN 0.055 nan 8.240 nan 0.000 0.444 104 F N 1.827 121.802 119.950 0.041 0.000 2.134 104 F HA 0.038 4.565 4.527 0.000 0.000 0.299 104 F C 2.321 178.141 175.800 0.033 0.000 1.097 104 F CA 0.618 58.646 58.000 0.047 0.000 1.264 104 F CB -0.915 38.091 39.000 0.011 0.000 1.001 104 F HN 0.053 nan 8.300 nan 0.000 0.479 105 K N 0.940 121.465 120.400 0.210 0.000 2.026 105 K HA -0.111 4.209 4.320 0.000 0.000 0.208 105 K C 1.991 178.670 176.600 0.132 0.000 1.048 105 K CA 1.367 57.738 56.287 0.139 0.000 0.929 105 K CB -0.754 31.815 32.500 0.115 0.000 0.713 105 K HN 0.265 nan 8.250 nan 0.000 0.439 106 L N 0.365 121.682 121.223 0.156 0.000 2.191 106 L HA -0.109 4.231 4.340 0.000 0.000 0.212 106 L C 2.156 179.096 176.870 0.116 0.000 1.103 106 L CA 0.776 55.697 54.840 0.135 0.000 0.769 106 L CB -0.280 41.874 42.059 0.159 0.000 0.908 106 L HN 0.207 nan 8.230 nan 0.000 0.438 107 L N -0.544 120.767 121.223 0.146 0.000 2.362 107 L HA -0.056 4.284 4.340 0.000 0.000 0.219 107 L C 1.497 178.410 176.870 0.072 0.000 1.134 107 L CA 0.933 55.854 54.840 0.134 0.000 0.807 107 L CB -0.392 41.785 42.059 0.196 0.000 0.927 107 L HN 0.538 nan 8.230 nan 0.000 0.447 108 G N -1.527 107.312 108.800 0.066 0.000 2.154 108 G HA2 -0.214 3.746 3.960 0.000 0.000 0.186 108 G HA3 -0.214 3.746 3.960 0.000 0.000 0.186 108 G C 0.244 175.149 174.900 0.008 0.000 1.000 108 G CA -0.191 44.923 45.100 0.024 0.000 0.664 108 G HN 0.257 nan 8.290 nan 0.000 0.513 109 C N 1.227 120.543 119.300 0.027 0.000 2.679 109 C HA 0.459 4.919 4.460 0.000 0.000 0.417 109 C C 1.782 176.774 174.990 0.003 0.000 1.302 109 C CA 0.578 59.591 59.018 -0.008 0.000 1.973 109 C CB 0.796 28.521 27.740 -0.024 0.000 2.715 109 C HN 0.716 nan 8.230 nan 0.000 0.628 110 E N 0.617 120.812 120.200 -0.007 0.000 2.473 110 E HA 0.309 4.659 4.350 0.000 0.000 0.204 110 E C -0.115 176.506 176.600 0.035 0.000 0.994 110 E CA 0.009 56.426 56.400 0.028 0.000 0.945 110 E CB 0.106 29.838 29.700 0.053 0.000 0.990 110 E HN 0.705 nan 8.360 nan 0.000 0.493 111 L N -1.409 119.791 121.223 -0.039 0.000 2.556 111 L HA 0.557 4.897 4.340 0.000 0.000 0.257 111 L C -1.735 175.028 176.870 -0.177 0.000 0.955 111 L CA -1.395 53.392 54.840 -0.087 0.000 0.850 111 L CB 1.969 43.920 42.059 -0.181 0.000 1.398 111 L HN -0.032 nan 8.230 nan 0.000 0.412 112 L N 2.553 123.673 121.223 -0.172 0.000 2.282 112 L HA 0.586 4.926 4.340 0.000 0.000 0.288 112 L C -1.471 175.243 176.870 -0.258 0.000 1.033 112 L CA -0.009 54.705 54.840 -0.210 0.000 0.807 112 L CB 1.253 43.257 42.059 -0.092 0.000 1.209 112 L HN 0.691 nan 8.230 nan 0.000 0.423 113 F N 6.297 125.946 119.950 -0.502 0.000 2.311 113 F HA 0.372 4.899 4.527 -0.000 0.000 0.371 113 F C -0.100 175.565 175.800 -0.224 0.000 1.083 113 F CA -0.689 57.022 58.000 -0.483 0.000 1.113 113 F CB 0.619 39.057 39.000 -0.937 0.000 1.349 113 F HN 0.682 nan 8.300 nan 0.000 0.470 114 C N 5.473 124.802 119.300 0.049 0.000 2.388 114 C HA 0.800 5.260 4.460 0.000 0.000 0.362 114 C C 0.247 175.390 174.990 0.255 0.000 1.266 114 C CA 0.122 59.220 59.018 0.133 0.000 2.028 114 C CB -0.031 27.724 27.740 0.025 0.000 2.440 114 C HN 0.910 nan 8.230 nan 0.000 0.547 115 T N 3.963 118.674 114.554 0.261 0.000 2.906 115 T HA 0.783 5.133 4.350 0.000 0.000 0.295 115 T C -1.053 173.771 174.700 0.207 0.000 1.061 115 T CA -0.604 61.683 62.100 0.312 0.000 1.000 115 T CB 1.710 70.697 68.868 0.198 0.000 1.103 115 T HN 1.065 nan 8.240 nan 0.000 0.486 116 N N 0.101 118.955 118.700 0.257 0.000 3.043 116 N HA 0.447 5.187 4.740 0.000 0.000 0.243 116 N C -1.482 174.185 175.510 0.263 0.000 1.347 116 N CA -0.874 52.307 53.050 0.218 0.000 0.896 116 N CB 1.504 40.089 38.487 0.162 0.000 1.501 116 N HN 1.021 nan 8.380 nan 0.000 0.504 117 A N 0.189 123.159 122.820 0.251 0.000 2.331 117 A HA 0.858 5.178 4.320 0.000 0.000 0.283 117 A C -0.024 177.717 177.584 0.262 0.000 1.142 117 A CA 0.248 52.427 52.037 0.237 0.000 0.812 117 A CB 0.173 19.299 19.000 0.210 0.000 1.074 117 A HN 1.244 nan 8.150 nan 0.000 0.497 118 A N 1.114 124.069 122.820 0.225 0.000 2.581 118 A HA 0.835 5.155 4.320 0.000 0.000 0.290 118 A C -0.043 177.624 177.584 0.138 0.000 1.119 118 A CA -0.102 52.072 52.037 0.228 0.000 0.670 118 A CB 0.683 19.871 19.000 0.314 0.000 1.280 118 A HN 1.936 nan 8.150 nan 0.000 0.425 119 G N -0.240 108.618 108.800 0.098 0.000 2.410 119 G HA2 0.546 4.506 3.960 0.000 0.000 0.330 119 G HA3 0.546 4.506 3.960 0.000 0.000 0.330 119 G C -0.155 174.752 174.900 0.010 0.000 1.142 119 G CA 0.330 45.448 45.100 0.030 0.000 0.902 119 G HN 1.207 nan 8.290 nan 0.000 0.491 120 S N 0.252 115.949 115.700 -0.006 0.000 2.554 120 S HA 0.375 4.845 4.470 0.000 0.000 0.278 120 S C 0.875 175.457 174.600 -0.030 0.000 1.242 120 S CA -0.781 57.413 58.200 -0.010 0.000 1.051 120 S CB 0.869 64.065 63.200 -0.007 0.000 0.986 120 S HN 0.406 nan 8.310 nan 0.000 0.502 121 L N 3.794 124.998 121.223 -0.032 0.000 2.728 121 L HA 0.366 4.706 4.340 0.000 0.000 0.238 121 L C 0.461 177.314 176.870 -0.028 0.000 1.143 121 L CA -0.001 54.815 54.840 -0.040 0.000 0.937 121 L CB 0.016 42.045 42.059 -0.049 0.000 1.225 121 L HN 0.484 nan 8.230 nan 0.000 0.507 122 R N -0.311 120.177 120.500 -0.020 0.000 2.480 122 R HA 0.317 4.657 4.340 0.000 0.000 0.306 122 R C -2.039 174.252 176.300 -0.014 0.000 0.958 122 R CA -1.766 54.325 56.100 -0.015 0.000 0.861 122 R CB 1.494 31.789 30.300 -0.009 0.000 1.171 122 R HN -0.263 nan 8.270 nan 0.000 0.445 123 P HA -0.224 nan 4.420 nan 0.000 0.215 123 P C 0.402 177.697 177.300 -0.009 0.000 1.153 123 P CA 1.313 64.405 63.100 -0.013 0.000 0.853 123 P CB 0.263 31.956 31.700 -0.013 0.000 0.788 124 E N -0.925 119.271 120.200 -0.006 0.000 2.267 124 E HA -0.073 4.277 4.350 0.000 0.000 0.197 124 E C 0.030 176.630 176.600 0.000 0.000 0.998 124 E CA 0.655 57.054 56.400 -0.002 0.000 0.830 124 E CB -0.469 29.230 29.700 -0.000 0.000 0.751 124 E HN 0.087 nan 8.360 nan 0.000 0.491 125 V N 1.428 121.341 119.914 -0.002 0.000 2.326 125 V HA 0.507 4.627 4.120 0.000 0.000 0.281 125 V C 0.395 176.486 176.094 -0.004 0.000 1.015 125 V CA -0.474 61.825 62.300 -0.000 0.000 0.823 125 V CB 1.302 33.126 31.823 0.002 0.000 1.009 125 V HN 0.253 nan 8.190 nan 0.000 0.436 126 G N 2.768 111.564 108.800 -0.005 0.000 2.887 126 G HA2 0.705 4.665 3.960 0.000 0.000 0.277 126 G HA3 0.705 4.665 3.960 0.000 0.000 0.277 126 G C -0.011 174.883 174.900 -0.009 0.000 1.346 126 G CA -0.435 44.659 45.100 -0.009 0.000 1.058 126 G HN 1.002 nan 8.290 nan 0.000 0.535 127 A N -1.466 121.348 122.820 -0.011 0.000 2.567 127 A HA 0.483 4.803 4.320 0.000 0.000 0.240 127 A C 1.540 179.118 177.584 -0.010 0.000 1.053 127 A CA 1.602 53.633 52.037 -0.009 0.000 0.755 127 A CB -0.566 18.427 19.000 -0.012 0.000 0.978 127 A HN 2.571 nan 8.150 nan 0.000 0.507 128 G N 1.751 110.545 108.800 -0.010 0.000 2.259 128 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 128 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 128 G C 0.592 175.459 174.900 -0.055 0.000 1.001 128 G CA 0.264 45.350 45.100 -0.024 0.000 0.627 128 G HN 1.243 nan 8.290 nan 0.000 0.501 129 S N 0.577 116.250 115.700 -0.045 0.000 2.593 129 S HA 0.664 5.134 4.470 0.000 0.000 0.269 129 S C 0.259 174.796 174.600 -0.104 0.000 1.334 129 S CA -0.001 58.162 58.200 -0.063 0.000 1.015 129 S CB 1.233 64.418 63.200 -0.025 0.000 0.912 129 S HN 0.456 nan 8.310 nan 0.000 0.541 130 L N 1.873 123.007 121.223 -0.148 0.000 2.346 130 L HA 0.650 4.990 4.340 0.000 0.000 0.276 130 L C -1.100 175.708 176.870 -0.103 0.000 1.006 130 L CA -0.783 53.921 54.840 -0.226 0.000 0.817 130 L CB 1.752 43.559 42.059 -0.420 0.000 1.272 130 L HN 0.322 nan 8.230 nan 0.000 0.421 131 V N 1.980 121.842 119.914 -0.088 0.000 2.577 131 V HA 0.534 4.654 4.120 0.000 0.000 0.303 131 V C 0.079 176.156 176.094 -0.028 0.000 1.042 131 V CA -0.713 61.572 62.300 -0.025 0.000 0.872 131 V CB 1.824 33.652 31.823 0.009 0.000 0.998 131 V HN 0.843 nan 8.190 nan 0.000 0.423 132 A N 5.970 128.780 122.820 -0.017 0.000 2.362 132 A HA 0.720 5.040 4.320 0.000 0.000 0.276 132 A C -0.284 177.272 177.584 -0.047 0.000 1.153 132 A CA -0.311 51.709 52.037 -0.028 0.000 0.813 132 A CB 0.109 19.104 19.000 -0.008 0.000 1.081 132 A HN 0.835 nan 8.150 nan 0.000 0.507 133 L N 3.136 124.308 121.223 -0.084 0.000 2.319 133 L HA 0.261 4.601 4.340 0.000 0.000 0.280 133 L C 1.342 178.028 176.870 -0.307 0.000 1.099 133 L CA -0.255 54.456 54.840 -0.215 0.000 0.828 133 L CB 1.063 42.929 42.059 -0.321 0.000 1.150 133 L HN 1.024 nan 8.230 nan 0.000 0.442 134 K N -0.218 120.008 120.400 -0.291 0.000 2.360 134 K HA 0.312 4.632 4.320 0.000 0.000 0.196 134 K C -0.146 176.317 176.600 -0.229 0.000 1.049 134 K CA -0.186 56.001 56.287 -0.167 0.000 1.049 134 K CB 0.797 33.262 32.500 -0.058 0.000 0.881 134 K HN 0.471 nan 8.250 nan 0.000 0.542 135 D N -0.110 120.000 120.400 -0.485 0.000 2.769 135 D HA 0.162 4.802 4.640 0.000 0.000 0.309 135 D C -1.717 174.452 176.300 -0.219 0.000 1.315 135 D CA -0.542 53.280 54.000 -0.297 0.000 0.780 135 D CB 1.238 41.990 40.800 -0.080 0.000 1.312 135 D HN 0.314 nan 8.370 nan 0.000 0.437 136 H N -1.119 117.984 119.070 0.055 0.000 3.008 136 H HA 0.689 5.245 4.556 0.000 0.000 0.354 136 H C -1.103 174.300 175.328 0.126 0.000 1.252 136 H CA -0.935 55.200 56.048 0.145 0.000 1.117 136 H CB 1.364 31.311 29.762 0.309 0.000 1.857 136 H HN 0.257 nan 8.280 nan 0.000 0.547 137 I N 2.499 123.296 120.570 0.378 0.000 2.439 137 I HA 0.105 4.275 4.170 0.000 0.000 0.285 137 I C -0.611 175.603 176.117 0.162 0.000 1.021 137 I CA -0.668 60.771 61.300 0.233 0.000 1.091 137 I CB 1.648 39.707 38.000 0.097 0.000 1.242 137 I HN 0.513 nan 8.210 nan 0.000 0.439 138 N N 3.608 122.394 118.700 0.144 0.000 2.444 138 N HA 0.251 4.991 4.740 0.000 0.000 0.271 138 N C 0.241 175.748 175.510 -0.006 0.000 1.069 138 N CA 0.296 53.357 53.050 0.020 0.000 0.965 138 N CB 1.281 39.763 38.487 -0.008 0.000 1.092 138 N HN 0.497 nan 8.380 nan 0.000 0.476 139 T N 2.523 117.055 114.554 -0.037 0.000 3.010 139 T HA 0.249 4.599 4.350 0.000 0.000 0.257 139 T C 0.528 175.143 174.700 -0.142 0.000 1.020 139 T CA -0.084 61.986 62.100 -0.051 0.000 0.938 139 T CB -0.011 68.860 68.868 0.006 0.000 1.049 139 T HN 0.471 nan 8.240 nan 0.000 0.522 140 M N 3.183 122.658 119.600 -0.208 0.000 2.240 140 M HA 0.261 4.741 4.480 0.000 0.000 0.333 140 M C -2.129 173.959 176.300 -0.354 0.000 1.110 140 M CA -1.819 53.232 55.300 -0.414 0.000 1.173 140 M CB 0.208 32.479 32.600 -0.549 0.000 1.458 140 M HN -0.139 nan 8.290 nan 0.000 0.458 141 P HA 0.136 nan 4.420 nan 0.000 0.271 141 P C 0.289 177.494 177.300 -0.158 0.000 1.226 141 P CA 0.494 63.465 63.100 -0.215 0.000 0.765 141 P CB 0.287 31.906 31.700 -0.135 0.000 0.835 142 G N 3.218 111.968 108.800 -0.082 0.000 2.641 142 G HA2 -0.075 3.885 3.960 0.000 0.000 0.254 142 G HA3 -0.075 3.885 3.960 0.000 0.000 0.254 142 G C -0.359 174.511 174.900 -0.050 0.000 1.315 142 G CA 0.175 45.249 45.100 -0.043 0.000 0.907 142 G HN 0.951 nan 8.290 nan 0.000 0.572 143 T N -3.461 111.083 114.554 -0.017 0.000 2.843 143 T HA 0.721 5.071 4.350 0.000 0.000 0.302 143 T C -1.779 172.926 174.700 0.008 0.000 1.232 143 T CA -0.413 61.685 62.100 -0.003 0.000 1.009 143 T CB 2.223 71.103 68.868 0.019 0.000 1.254 143 T HN 0.390 nan 8.240 nan 0.000 0.504 144 P HA -0.017 nan 4.420 nan 0.000 0.215 144 P C 1.228 178.500 177.300 -0.046 0.000 1.157 144 P CA 1.098 64.187 63.100 -0.018 0.000 0.874 144 P CB -0.102 31.581 31.700 -0.028 0.000 0.790 145 M N -1.504 118.081 119.600 -0.026 0.000 2.659 145 M HA 0.011 4.491 4.480 0.000 0.000 0.243 145 M C 0.030 176.303 176.300 -0.045 0.000 1.111 145 M CA -0.039 55.210 55.300 -0.085 0.000 1.070 145 M CB -0.957 31.603 32.600 -0.068 0.000 1.525 145 M HN -0.328 nan 8.290 nan 0.000 0.517 146 V N 1.097 121.002 119.914 -0.016 0.000 2.540 146 V HA 0.453 4.573 4.120 0.000 0.000 0.297 146 V C 1.014 177.100 176.094 -0.013 0.000 1.024 146 V CA 0.769 63.064 62.300 -0.008 0.000 1.105 146 V CB -0.490 31.334 31.823 0.003 0.000 0.938 146 V HN 0.710 nan 8.190 nan 0.000 0.482 147 G N 3.999 112.793 108.800 -0.009 0.000 2.343 147 G HA2 -0.082 3.878 3.960 0.000 0.000 0.562 147 G HA3 -0.082 3.878 3.960 0.000 0.000 0.562 147 G C -0.866 174.042 174.900 0.013 0.000 1.269 147 G CA -0.988 44.111 45.100 -0.002 0.000 1.011 147 G HN 0.669 nan 8.290 nan 0.000 0.498 148 L N 0.792 122.040 121.223 0.042 0.000 2.525 148 L HA 0.148 4.488 4.340 0.000 0.000 0.278 148 L C 1.013 177.982 176.870 0.165 0.000 1.218 148 L CA -0.280 54.628 54.840 0.113 0.000 0.878 148 L CB 0.380 42.532 42.059 0.157 0.000 1.127 148 L HN 0.658 nan 8.230 nan 0.000 0.492 149 N N 1.706 120.470 118.700 0.107 0.000 2.497 149 N HA -0.018 4.722 4.740 0.000 0.000 0.271 149 N C -0.505 174.991 175.510 -0.023 0.000 1.142 149 N CA -0.236 52.839 53.050 0.042 0.000 0.965 149 N CB 0.667 39.153 38.487 -0.001 0.000 1.077 149 N HN 0.395 nan 8.380 nan 0.000 0.462 150 D N 2.473 122.827 120.400 -0.076 0.000 2.453 150 D HA 0.076 4.716 4.640 0.000 0.000 0.223 150 D C -0.071 176.114 176.300 -0.193 0.000 1.183 150 D CA -0.268 53.524 54.000 -0.346 0.000 0.933 150 D CB 0.321 41.075 40.800 -0.076 0.000 1.038 150 D HN 0.513 nan 8.370 nan 0.000 0.513 151 D N 2.641 122.857 120.400 -0.307 0.000 2.265 151 D HA -0.154 4.486 4.640 0.000 0.000 0.208 151 D C 1.616 177.763 176.300 -0.254 0.000 0.977 151 D CA 0.633 54.507 54.000 -0.211 0.000 0.871 151 D CB 0.203 40.889 40.800 -0.189 0.000 0.925 151 D HN 0.477 nan 8.370 nan 0.000 0.485 152 R N -0.845 119.435 120.500 -0.367 0.000 2.237 152 R HA -0.027 4.313 4.340 0.000 0.000 0.219 152 R C 1.286 177.154 176.300 -0.721 0.000 1.080 152 R CA 0.663 56.436 56.100 -0.546 0.000 0.995 152 R CB 0.018 29.883 30.300 -0.724 0.000 0.875 152 R HN 0.223 nan 8.270 nan 0.000 0.462 153 F N -1.562 118.274 119.950 -0.190 0.000 2.667 153 F HA 0.361 4.888 4.527 0.000 0.000 0.288 153 F C 1.152 176.733 175.800 -0.365 0.000 1.086 153 F CA 0.244 58.125 58.000 -0.199 0.000 1.297 153 F CB 0.895 39.826 39.000 -0.115 0.000 1.059 153 F HN -0.027 nan 8.300 nan 0.000 0.624 154 G N -0.486 108.135 108.800 -0.299 0.000 2.495 154 G HA2 0.383 4.343 3.960 0.000 0.000 0.294 154 G HA3 0.383 4.343 3.960 0.000 0.000 0.294 154 G C -1.515 173.178 174.900 -0.345 0.000 1.397 154 G CA -0.835 43.854 45.100 -0.684 0.000 0.790 154 G HN -0.097 nan 8.290 nan 0.000 0.486 155 E N -0.624 119.427 120.200 -0.249 0.000 2.314 155 E HA 0.323 4.673 4.350 0.000 0.000 0.262 155 E C 1.265 177.949 176.600 0.139 0.000 1.093 155 E CA -0.762 55.636 56.400 -0.004 0.000 0.908 155 E CB 1.862 31.592 29.700 0.049 0.000 1.091 155 E HN 0.473 nan 8.360 nan 0.000 0.425 156 R N 1.086 121.599 120.500 0.021 0.000 2.094 156 R HA -0.115 4.225 4.340 0.000 0.000 0.239 156 R C -0.076 176.056 176.300 -0.280 0.000 1.137 156 R CA 1.716 57.686 56.100 -0.216 0.000 0.943 156 R CB -0.198 29.826 30.300 -0.459 0.000 0.850 156 R HN 0.361 nan 8.270 nan 0.000 0.433 157 F N -0.320 119.776 119.950 0.242 0.000 2.470 157 F HA 0.461 4.988 4.527 0.000 0.000 0.329 157 F C -0.449 175.543 175.800 0.320 0.000 1.072 157 F CA -1.043 57.074 58.000 0.196 0.000 0.989 157 F CB 1.580 40.620 39.000 0.065 0.000 1.193 157 F HN 0.041 nan 8.300 nan 0.000 0.481 158 F N -1.134 118.956 119.950 0.233 0.000 2.678 158 F HA 0.605 5.132 4.527 0.000 0.000 0.308 158 F C -0.842 175.022 175.800 0.107 0.000 1.118 158 F CA -1.220 56.863 58.000 0.139 0.000 0.959 158 F CB 1.116 40.182 39.000 0.110 0.000 1.305 158 F HN 0.386 nan 8.300 nan 0.000 0.443 159 S N 1.842 117.619 115.700 0.129 0.000 2.554 159 S HA 0.557 5.027 4.470 0.000 0.000 0.278 159 S C 0.006 174.646 174.600 0.067 0.000 1.242 159 S CA -0.719 57.502 58.200 0.035 0.000 1.051 159 S CB 0.947 64.173 63.200 0.043 0.000 0.986 159 S HN 0.796 nan 8.310 nan 0.000 0.502 160 L N 3.163 124.386 121.223 0.000 0.000 2.700 160 L HA 0.359 4.699 4.340 0.000 0.000 0.234 160 L C 1.030 177.897 176.870 -0.004 0.000 1.156 160 L CA -0.389 54.456 54.840 0.008 0.000 0.946 160 L CB -0.438 41.599 42.059 -0.036 0.000 1.216 160 L HN 0.732 nan 8.230 nan 0.000 0.493 161 A N 0.559 123.383 122.820 0.006 0.000 2.477 161 A HA 0.064 4.384 4.320 0.000 0.000 0.246 161 A C 1.074 178.666 177.584 0.013 0.000 1.078 161 A CA 0.234 52.275 52.037 0.006 0.000 0.770 161 A CB -0.183 18.820 19.000 0.006 0.000 1.011 161 A HN 0.663 nan 8.150 nan 0.000 0.494 162 N N 0.373 119.086 118.700 0.021 0.000 2.735 162 N HA -0.265 4.475 4.740 0.000 0.000 0.248 162 N C 1.034 176.552 175.510 0.013 0.000 1.083 162 N CA 0.419 53.485 53.050 0.027 0.000 0.703 162 N CB -0.725 37.767 38.487 0.009 0.000 1.005 162 N HN 0.949 nan 8.380 nan 0.000 0.550 163 A N -0.320 122.500 122.820 -0.000 0.000 1.933 163 A HA -0.110 4.210 4.320 0.000 0.000 0.218 163 A C 0.577 178.005 177.584 -0.260 0.000 1.175 163 A CA 1.216 53.176 52.037 -0.128 0.000 0.628 163 A CB -0.213 18.671 19.000 -0.194 0.000 0.814 163 A HN 0.485 nan 8.150 nan 0.000 0.444 164 Y N 1.039 121.335 120.300 -0.008 0.000 2.802 164 Y HA 0.330 4.880 4.550 0.000 0.000 0.330 164 Y C -0.009 175.894 175.900 0.004 0.000 1.193 164 Y CA -1.584 56.511 58.100 -0.009 0.000 1.427 164 Y CB -0.527 37.922 38.460 -0.020 0.000 1.357 164 Y HN 0.271 nan 8.280 nan 0.000 0.501 165 D N 1.865 122.311 120.400 0.077 0.000 3.434 165 D HA -0.136 4.504 4.640 0.000 0.000 0.215 165 D C 1.211 177.550 176.300 0.066 0.000 1.157 165 D CA 0.799 54.836 54.000 0.062 0.000 0.785 165 D CB 0.830 41.691 40.800 0.102 0.000 1.164 165 D HN 0.664 nan 8.370 nan 0.000 0.580 166 A N 4.141 126.977 122.820 0.026 0.000 1.902 166 A HA -0.226 4.094 4.320 0.000 0.000 0.217 166 A C 2.000 179.593 177.584 0.015 0.000 1.181 166 A CA 1.772 53.824 52.037 0.026 0.000 0.623 166 A CB -0.450 18.554 19.000 0.008 0.000 0.818 166 A HN 0.804 nan 8.150 nan 0.000 0.443 167 E N -1.058 119.109 120.200 -0.055 0.000 2.038 167 E HA -0.229 4.121 4.350 0.000 0.000 0.195 167 E C 1.810 178.428 176.600 0.031 0.000 1.000 167 E CA 1.583 57.933 56.400 -0.084 0.000 0.803 167 E CB -0.336 29.219 29.700 -0.243 0.000 0.750 167 E HN 0.786 nan 8.360 nan 0.000 0.448 168 Y N -0.013 120.357 120.300 0.116 0.000 2.274 168 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 168 Y C 2.626 178.627 175.900 0.169 0.000 1.145 168 Y CA 0.677 58.914 58.100 0.229 0.000 1.203 168 Y CB 0.017 38.610 38.460 0.223 0.000 0.984 168 Y HN -0.001 nan 8.280 nan 0.000 0.533 169 R N -0.112 120.518 120.500 0.216 0.000 2.115 169 R HA -0.128 4.212 4.340 0.000 0.000 0.230 169 R C 2.459 178.835 176.300 0.126 0.000 1.111 169 R CA 0.879 57.056 56.100 0.130 0.000 0.976 169 R CB -0.332 30.017 30.300 0.083 0.000 0.870 169 R HN 0.306 nan 8.270 nan 0.000 0.445 170 A N 0.727 123.620 122.820 0.121 0.000 1.930 170 A HA -0.116 4.204 4.320 0.000 0.000 0.217 170 A C 1.920 179.580 177.584 0.127 0.000 1.175 170 A CA 0.991 53.085 52.037 0.094 0.000 0.627 170 A CB -0.213 18.825 19.000 0.064 0.000 0.815 170 A HN 0.090 nan 8.150 nan 0.000 0.443 171 L N -0.936 120.408 121.223 0.201 0.000 2.083 171 L HA -0.107 4.233 4.340 0.000 0.000 0.209 171 L C 2.306 179.339 176.870 0.272 0.000 1.083 171 L CA 1.115 56.099 54.840 0.240 0.000 0.752 171 L CB -0.905 41.358 42.059 0.341 0.000 0.899 171 L HN 0.269 nan 8.230 nan 0.000 0.433 172 L N -0.949 120.452 121.223 0.298 0.000 2.046 172 L HA -0.200 4.140 4.340 0.000 0.000 0.208 172 L C 2.613 179.564 176.870 0.134 0.000 1.077 172 L CA 1.596 56.579 54.840 0.237 0.000 0.747 172 L CB -0.943 41.201 42.059 0.141 0.000 0.896 172 L HN 0.339 nan 8.230 nan 0.000 0.432 173 Q N -0.292 119.566 119.800 0.096 0.000 2.096 173 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 173 Q C 2.216 178.224 176.000 0.013 0.000 0.982 173 Q CA 1.404 57.233 55.803 0.043 0.000 0.850 173 Q CB -0.241 28.520 28.738 0.038 0.000 0.901 173 Q HN 0.535 nan 8.270 nan 0.000 0.422 174 K N -0.005 120.420 120.400 0.040 0.000 2.026 174 K HA -0.088 4.232 4.320 0.000 0.000 0.208 174 K C 2.219 178.817 176.600 -0.003 0.000 1.048 174 K CA 1.353 57.652 56.287 0.020 0.000 0.929 174 K CB -0.255 32.270 32.500 0.042 0.000 0.713 174 K HN 0.027 nan 8.250 nan 0.000 0.439 175 V N 1.670 121.605 119.914 0.036 0.000 2.332 175 V HA -0.268 3.852 4.120 0.000 0.000 0.248 175 V C 2.442 178.456 176.094 -0.133 0.000 1.055 175 V CA 2.057 64.369 62.300 0.019 0.000 1.038 175 V CB -0.784 31.120 31.823 0.136 0.000 0.651 175 V HN 0.362 nan 8.190 nan 0.000 0.450 176 A N -0.529 122.159 122.820 -0.219 0.000 1.972 176 A HA -0.227 4.093 4.320 0.000 0.000 0.219 176 A C 2.301 179.596 177.584 -0.482 0.000 1.169 176 A CA 1.885 53.546 52.037 -0.627 0.000 0.635 176 A CB -0.398 18.328 19.000 -0.456 0.000 0.810 176 A HN 0.550 nan 8.150 nan 0.000 0.446 177 K N -0.166 120.099 120.400 -0.226 0.000 2.026 177 K HA -0.116 4.204 4.320 0.000 0.000 0.208 177 K C 1.437 177.952 176.600 -0.143 0.000 1.048 177 K CA 1.420 57.618 56.287 -0.148 0.000 0.929 177 K CB -0.170 32.286 32.500 -0.073 0.000 0.713 177 K HN 0.525 nan 8.250 nan 0.000 0.439 178 E N 0.505 120.634 120.200 -0.120 0.000 2.495 178 E HA -0.155 4.195 4.350 0.000 0.000 0.204 178 E C 0.108 176.663 176.600 -0.074 0.000 1.163 178 E CA 0.660 57.018 56.400 -0.070 0.000 0.922 178 E CB 0.053 29.735 29.700 -0.031 0.000 0.918 178 E HN 0.387 nan 8.360 nan 0.000 0.537 179 E N -1.794 118.329 120.200 -0.129 0.000 2.642 179 E HA 0.133 4.483 4.350 0.000 0.000 0.206 179 E C 0.435 177.023 176.600 -0.019 0.000 0.939 179 E CA 0.188 56.557 56.400 -0.052 0.000 1.372 179 E CB 1.386 31.074 29.700 -0.021 0.000 1.334 179 E HN 0.148 nan 8.360 nan 0.000 0.709 180 G N 2.330 111.070 108.800 -0.100 0.000 2.520 180 G HA2 -0.174 3.786 3.960 0.000 0.000 0.264 180 G HA3 -0.174 3.786 3.960 0.000 0.000 0.264 180 G C -0.468 174.483 174.900 0.084 0.000 1.140 180 G CA 0.231 45.318 45.100 -0.022 0.000 1.012 180 G HN 0.239 nan 8.290 nan 0.000 0.511 181 F N -1.713 118.249 119.950 0.020 0.000 2.641 181 F HA 0.828 5.355 4.527 -0.000 0.000 0.308 181 F C -2.821 172.984 175.800 0.009 0.000 1.105 181 F CA -3.554 54.454 58.000 0.013 0.000 0.964 181 F CB 0.332 39.339 39.000 0.012 0.000 1.294 181 F HN 0.052 nan 8.300 nan 0.000 0.442 182 P HA 0.371 nan 4.420 nan 0.000 0.269 182 P C -1.184 176.280 177.300 0.274 0.000 1.209 182 P CA -0.138 63.069 63.100 0.178 0.000 0.776 182 P CB 0.961 32.731 31.700 0.115 0.000 0.876 183 L N 2.291 123.606 121.223 0.153 0.000 2.514 183 L HA 0.301 4.641 4.340 0.000 0.000 0.257 183 L C -0.015 176.899 176.870 0.074 0.000 1.101 183 L CA -0.247 54.687 54.840 0.157 0.000 0.911 183 L CB 0.589 42.751 42.059 0.172 0.000 1.162 183 L HN 0.389 nan 8.230 nan 0.000 0.477 184 T N 1.582 116.169 114.554 0.055 0.000 2.900 184 T HA 0.299 4.649 4.350 0.000 0.000 0.307 184 T C 0.021 174.732 174.700 0.019 0.000 1.065 184 T CA -0.007 62.111 62.100 0.030 0.000 1.105 184 T CB 0.469 69.351 68.868 0.023 0.000 0.979 184 T HN 0.657 nan 8.240 nan 0.000 0.544 185 E N 1.253 121.459 120.200 0.010 0.000 2.183 185 E HA 0.599 4.949 4.350 0.000 0.000 0.271 185 E C -0.066 176.529 176.600 -0.009 0.000 0.919 185 E CA -1.040 55.359 56.400 -0.002 0.000 0.781 185 E CB 1.906 31.605 29.700 -0.001 0.000 1.140 185 E HN 0.901 nan 8.360 nan 0.000 0.402 186 G N 0.604 109.391 108.800 -0.021 0.000 2.708 186 G HA2 0.443 4.403 3.960 0.000 0.000 0.289 186 G HA3 0.443 4.403 3.960 0.000 0.000 0.289 186 G C -1.244 173.635 174.900 -0.035 0.000 1.416 186 G CA -0.490 44.600 45.100 -0.016 0.000 0.829 186 G HN 0.306 nan 8.290 nan 0.000 0.480 187 V N 0.848 120.755 119.914 -0.012 0.000 2.383 187 V HA 0.415 4.535 4.120 0.000 0.000 0.275 187 V C -0.602 175.531 176.094 0.064 0.000 1.036 187 V CA -0.455 61.844 62.300 -0.002 0.000 0.889 187 V CB 0.966 32.789 31.823 -0.000 0.000 0.985 187 V HN 0.571 nan 8.190 nan 0.000 0.459 188 F N 6.359 126.271 119.950 -0.062 0.000 2.404 188 F HA 0.637 5.164 4.527 0.000 0.000 0.345 188 F C -0.027 175.805 175.800 0.053 0.000 1.110 188 F CA -0.402 57.597 58.000 -0.002 0.000 1.130 188 F CB 1.545 40.541 39.000 -0.006 0.000 1.129 188 F HN 0.351 nan 8.300 nan 0.000 0.500 189 V N 6.250 125.829 119.914 -0.558 0.000 2.444 189 V HA 0.569 4.689 4.120 0.000 0.000 0.294 189 V C -0.541 175.212 176.094 -0.568 0.000 1.022 189 V CA -0.153 61.949 62.300 -0.330 0.000 0.850 189 V CB 1.099 32.827 31.823 -0.159 0.000 0.992 189 V HN 0.957 nan 8.190 nan 0.000 0.426 190 S N 5.835 121.414 115.700 -0.203 0.000 2.576 190 S HA 0.568 5.038 4.470 0.000 0.000 0.276 190 S C -0.786 173.848 174.600 0.057 0.000 1.339 190 S CA -0.246 57.948 58.200 -0.011 0.000 1.039 190 S CB 0.929 64.215 63.200 0.144 0.000 0.902 190 S HN 1.229 nan 8.310 nan 0.000 0.516 191 Y N 3.233 123.514 120.300 -0.032 0.000 2.442 191 Y HA 0.448 4.998 4.550 0.000 0.000 0.344 191 Y C -2.126 173.804 175.900 0.050 0.000 0.976 191 Y CA -2.181 55.910 58.100 -0.014 0.000 1.040 191 Y CB 2.137 40.591 38.460 -0.011 0.000 1.228 191 Y HN 0.503 nan 8.280 nan 0.000 0.451 192 P HA 0.012 nan 4.420 nan 0.000 0.215 192 P C 0.579 177.937 177.300 0.097 0.000 1.153 192 P CA 2.207 65.234 63.100 -0.121 0.000 0.853 192 P CB 0.318 31.892 31.700 -0.209 0.000 0.788 193 G N 0.737 109.452 108.800 -0.141 0.000 2.645 193 G HA2 -0.192 3.768 3.960 0.000 0.000 0.239 193 G HA3 -0.192 3.768 3.960 0.000 0.000 0.239 193 G C -1.766 173.130 174.900 -0.007 0.000 1.331 193 G CA 0.256 45.368 45.100 0.020 0.000 0.890 193 G HN 0.211 nan 8.290 nan 0.000 0.572 194 P HA 0.026 nan 4.420 nan 0.000 0.236 194 P C 0.674 177.743 177.300 -0.385 0.000 1.177 194 P CA 0.862 63.714 63.100 -0.414 0.000 0.773 194 P CB -0.364 31.018 31.700 -0.530 0.000 0.878 195 N N 0.494 119.086 118.700 -0.179 0.000 2.415 195 N HA -0.013 4.727 4.740 0.000 0.000 0.248 195 N C -0.210 175.239 175.510 -0.102 0.000 1.271 195 N CA -0.129 52.850 53.050 -0.119 0.000 0.913 195 N CB 0.405 38.910 38.487 0.030 0.000 1.129 195 N HN -0.153 nan 8.380 nan 0.000 0.444 196 F N 0.211 120.209 119.950 0.079 0.000 2.399 196 F HA 0.161 4.688 4.527 0.000 0.000 0.313 196 F C 1.043 176.835 175.800 -0.013 0.000 1.202 196 F CA -0.363 57.659 58.000 0.037 0.000 1.192 196 F CB 0.300 39.286 39.000 -0.023 0.000 1.256 196 F HN 0.421 nan 8.300 nan 0.000 0.558 197 E N -0.297 119.859 120.200 -0.074 0.000 2.383 197 E HA 0.235 4.585 4.350 0.000 0.000 0.264 197 E C -0.020 176.524 176.600 -0.092 0.000 1.050 197 E CA -0.317 55.861 56.400 -0.370 0.000 0.896 197 E CB 0.280 29.602 29.700 -0.630 0.000 0.982 197 E HN 0.548 nan 8.360 nan 0.000 0.424 198 T N -1.240 113.287 114.554 -0.045 0.000 2.828 198 T HA 0.410 4.760 4.350 0.000 0.000 0.290 198 T C 1.140 175.816 174.700 -0.040 0.000 1.019 198 T CA -0.326 61.771 62.100 -0.006 0.000 1.031 198 T CB 1.365 70.247 68.868 0.024 0.000 1.001 198 T HN 0.421 nan 8.240 nan 0.000 0.531 199 A N 1.084 123.887 122.820 -0.028 0.000 1.933 199 A HA 0.214 4.534 4.320 0.000 0.000 0.218 199 A C 2.614 180.179 177.584 -0.032 0.000 1.175 199 A CA 1.606 53.621 52.037 -0.036 0.000 0.628 199 A CB -1.482 17.503 19.000 -0.026 0.000 0.814 199 A HN 1.208 nan 8.150 nan 0.000 0.444 200 A N -0.168 122.641 122.820 -0.017 0.000 1.930 200 A HA -0.154 4.166 4.320 0.000 0.000 0.217 200 A C 1.895 179.471 177.584 -0.014 0.000 1.175 200 A CA 1.590 53.620 52.037 -0.011 0.000 0.627 200 A CB -0.498 18.503 19.000 0.002 0.000 0.815 200 A HN 0.626 nan 8.150 nan 0.000 0.443 201 E N -0.415 119.776 120.200 -0.016 0.000 2.110 201 E HA -0.164 4.186 4.350 0.000 0.000 0.193 201 E C 1.789 178.355 176.600 -0.057 0.000 0.988 201 E CA 1.043 57.432 56.400 -0.018 0.000 0.804 201 E CB -0.188 29.503 29.700 -0.015 0.000 0.745 201 E HN 0.505 nan 8.360 nan 0.000 0.458 202 I N 0.768 121.289 120.570 -0.081 0.000 2.315 202 I HA -0.208 3.962 4.170 0.000 0.000 0.248 202 I C 2.300 178.383 176.117 -0.057 0.000 1.117 202 I CA 1.293 62.540 61.300 -0.088 0.000 1.404 202 I CB -0.789 37.157 38.000 -0.089 0.000 1.071 202 I HN 0.051 nan 8.210 nan 0.000 0.419 203 R N -0.145 120.331 120.500 -0.040 0.000 2.096 203 R HA -0.152 4.188 4.340 0.000 0.000 0.235 203 R C 2.305 178.591 176.300 -0.023 0.000 1.127 203 R CA 1.158 57.241 56.100 -0.028 0.000 0.968 203 R CB -0.243 30.044 30.300 -0.020 0.000 0.861 203 R HN 0.275 nan 8.270 nan 0.000 0.440 204 M N 0.085 119.673 119.600 -0.019 0.000 2.117 204 M HA -0.214 4.266 4.480 0.000 0.000 0.262 204 M C 1.832 178.123 176.300 -0.015 0.000 1.065 204 M CA 1.815 57.109 55.300 -0.010 0.000 1.114 204 M CB -0.075 32.526 32.600 0.001 0.000 1.361 204 M HN 0.210 nan 8.290 nan 0.000 0.408 205 M N -0.223 119.360 119.600 -0.028 0.000 2.229 205 M HA -0.222 4.258 4.480 0.000 0.000 0.264 205 M C 2.057 178.337 176.300 -0.034 0.000 1.063 205 M CA 1.638 56.917 55.300 -0.036 0.000 1.114 205 M CB -0.322 32.240 32.600 -0.064 0.000 1.387 205 M HN 0.360 nan 8.290 nan 0.000 0.420 206 Q N 0.429 120.210 119.800 -0.033 0.000 2.016 206 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 206 Q C 2.042 178.031 176.000 -0.018 0.000 0.978 206 Q CA 1.418 57.205 55.803 -0.027 0.000 0.833 206 Q CB -0.210 28.513 28.738 -0.026 0.000 0.895 206 Q HN 0.515 nan 8.270 nan 0.000 0.427 207 I N 0.241 120.802 120.570 -0.015 0.000 2.264 207 I HA -0.279 3.891 4.170 0.000 0.000 0.248 207 I C 1.962 178.074 176.117 -0.008 0.000 1.111 207 I CA 0.792 62.087 61.300 -0.010 0.000 1.382 207 I CB -0.118 37.877 38.000 -0.008 0.000 1.060 207 I HN 0.210 nan 8.210 nan 0.000 0.418 208 I N 0.389 120.954 120.570 -0.008 0.000 2.830 208 I HA -0.091 4.079 4.170 0.000 0.000 0.263 208 I C 1.672 177.787 176.117 -0.004 0.000 1.230 208 I CA 1.190 62.487 61.300 -0.004 0.000 1.480 208 I CB -0.467 37.532 38.000 -0.002 0.000 1.095 208 I HN 0.401 nan 8.210 nan 0.000 0.455 209 G N -0.791 108.004 108.800 -0.008 0.000 2.175 209 G HA2 -0.128 3.832 3.960 0.000 0.000 0.182 209 G HA3 -0.128 3.832 3.960 0.000 0.000 0.182 209 G C 0.729 175.623 174.900 -0.011 0.000 1.003 209 G CA -0.239 44.856 45.100 -0.008 0.000 0.666 209 G HN 0.725 nan 8.290 nan 0.000 0.506 210 G N -0.710 108.078 108.800 -0.020 0.000 2.539 210 G HA2 0.506 4.466 3.960 0.000 0.000 0.258 210 G HA3 0.506 4.466 3.960 0.000 0.000 0.258 210 G C 0.295 175.176 174.900 -0.031 0.000 1.202 210 G CA 0.467 45.548 45.100 -0.031 0.000 0.851 210 G HN 0.075 nan 8.290 nan 0.000 0.556 211 D N -0.970 119.413 120.400 -0.028 0.000 2.457 211 D HA 0.105 4.745 4.640 0.000 0.000 0.254 211 D C 0.393 176.682 176.300 -0.018 0.000 1.097 211 D CA 0.488 54.478 54.000 -0.018 0.000 0.870 211 D CB 1.321 42.118 40.800 -0.004 0.000 1.253 211 D HN 0.158 nan 8.370 nan 0.000 0.500 212 V N 1.108 121.005 119.914 -0.028 0.000 2.962 212 V HA 0.503 4.623 4.120 0.000 0.000 0.313 212 V C -0.726 175.239 176.094 -0.214 0.000 1.099 212 V CA -0.967 61.319 62.300 -0.023 0.000 0.971 212 V CB 3.212 35.119 31.823 0.141 0.000 1.028 212 V HN -0.148 nan 8.190 nan 0.000 0.430 213 V N 2.162 121.948 119.914 -0.212 0.000 2.709 213 V HA 1.034 5.154 4.120 0.000 0.000 0.308 213 V C -0.008 175.955 176.094 -0.219 0.000 1.062 213 V CA 0.648 62.727 62.300 -0.369 0.000 0.901 213 V CB 1.626 33.321 31.823 -0.213 0.000 1.003 213 V HN 1.189 nan 8.190 nan 0.000 0.425 214 G N 4.376 112.986 108.800 -0.317 0.000 2.645 214 G HA2 0.479 4.439 3.960 0.000 0.000 0.292 214 G HA3 0.479 4.439 3.960 0.000 0.000 0.292 214 G C -0.572 174.543 174.900 0.357 0.000 1.415 214 G CA -0.598 44.651 45.100 0.248 0.000 0.785 214 G HN 0.673 nan 8.290 nan 0.000 0.483 215 M N 0.881 120.751 119.600 0.450 0.000 2.404 215 M HA 0.265 4.745 4.480 0.000 0.000 0.271 215 M C 0.870 177.432 176.300 0.436 0.000 1.128 215 M CA -0.063 55.497 55.300 0.434 0.000 0.982 215 M CB 0.468 33.350 32.600 0.469 0.000 1.445 215 M HN 0.568 nan 8.290 nan 0.000 0.495 216 S N -2.142 113.823 115.700 0.442 0.000 3.952 216 S HA 0.685 5.155 4.470 0.000 0.000 0.293 216 S C 0.916 175.587 174.600 0.118 0.000 1.090 216 S CA -0.175 58.166 58.200 0.235 0.000 1.264 216 S CB 1.560 64.852 63.200 0.154 0.000 1.393 216 S HN 0.000 nan 8.310 nan 0.000 0.757 217 V N -0.664 119.219 119.914 -0.051 0.000 0.588 217 V HA -0.355 3.765 4.120 0.000 0.000 0.092 217 V C 2.000 178.041 176.094 -0.088 0.000 1.830 217 V CA 1.888 64.083 62.300 -0.175 0.000 3.401 217 V CB -2.407 29.026 31.823 -0.649 0.000 0.689 217 V HN 0.755 nan 8.190 nan 0.000 0.712 218 V N 1.436 121.316 119.914 -0.056 0.000 2.278 218 V HA -0.242 3.878 4.120 0.000 0.000 0.251 218 V C 0.280 176.336 176.094 -0.064 0.000 1.062 218 V CA 3.387 65.609 62.300 -0.131 0.000 1.038 218 V CB -1.674 30.039 31.823 -0.184 0.000 0.646 218 V HN 0.558 nan 8.190 nan 0.000 0.447 219 P HA -0.119 nan 4.420 nan 0.000 0.214 219 P C 1.551 178.823 177.300 -0.047 0.000 1.162 219 P CA 1.358 64.437 63.100 -0.035 0.000 0.879 219 P CB -0.008 31.672 31.700 -0.035 0.000 0.786 220 E N -0.620 119.543 120.200 -0.061 0.000 2.038 220 E HA -0.139 4.211 4.350 0.000 0.000 0.195 220 E C 2.036 178.612 176.600 -0.040 0.000 1.000 220 E CA 1.183 57.545 56.400 -0.064 0.000 0.803 220 E CB -1.408 28.260 29.700 -0.052 0.000 0.750 220 E HN -0.009 nan 8.360 nan 0.000 0.448 221 V N 1.035 120.933 119.914 -0.028 0.000 2.295 221 V HA -0.259 3.861 4.120 0.000 0.000 0.246 221 V C 2.234 178.349 176.094 0.035 0.000 1.049 221 V CA 1.712 63.993 62.300 -0.033 0.000 1.024 221 V CB -0.484 31.320 31.823 -0.031 0.000 0.648 221 V HN 0.265 nan 8.190 nan 0.000 0.447 222 I N 0.002 120.638 120.570 0.110 0.000 2.208 222 I HA -0.236 3.934 4.170 0.000 0.000 0.245 222 I C 2.578 178.786 176.117 0.152 0.000 1.097 222 I CA 1.638 63.070 61.300 0.220 0.000 1.363 222 I CB -0.405 37.729 38.000 0.223 0.000 1.051 222 I HN 0.268 nan 8.210 nan 0.000 0.413 223 S N 0.633 116.350 115.700 0.027 0.000 2.382 223 S HA -0.162 4.308 4.470 0.000 0.000 0.228 223 S C 2.209 176.767 174.600 -0.071 0.000 1.027 223 S CA 1.325 59.488 58.200 -0.063 0.000 0.991 223 S CB -0.287 62.840 63.200 -0.122 0.000 0.823 223 S HN 0.556 nan 8.310 nan 0.000 0.469 224 A N 2.178 124.971 122.820 -0.045 0.000 1.873 224 A HA -0.075 4.245 4.320 0.000 0.000 0.215 224 A C 2.146 179.699 177.584 -0.052 0.000 1.186 224 A CA 1.001 53.011 52.037 -0.044 0.000 0.616 224 A CB -0.376 18.603 19.000 -0.035 0.000 0.823 224 A HN 0.236 nan 8.150 nan 0.000 0.442 225 R N -0.449 120.041 120.500 -0.016 0.000 2.091 225 R HA -0.148 4.192 4.340 0.000 0.000 0.238 225 R C 2.110 178.321 176.300 -0.148 0.000 1.136 225 R CA 1.584 57.691 56.100 0.013 0.000 0.959 225 R CB -1.411 28.997 30.300 0.180 0.000 0.856 225 R HN 0.854 nan 8.270 nan 0.000 0.437 226 H N 0.656 119.388 119.070 -0.564 0.000 2.352 226 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 226 H C 1.080 176.123 175.328 -0.475 0.000 1.097 226 H CA 1.964 57.348 56.048 -1.107 0.000 1.311 226 H CB 0.181 29.259 29.762 -1.140 0.000 1.377 226 H HN 0.347 nan 8.280 nan 0.000 0.504 227 C N 0.880 119.992 119.300 -0.314 0.000 2.525 227 C HA 0.240 4.700 4.460 0.000 0.000 0.313 227 C C 0.351 175.268 174.990 -0.123 0.000 1.311 227 C CA -0.006 58.892 59.018 -0.200 0.000 1.725 227 C CB -1.491 26.240 27.740 -0.014 0.000 1.926 227 C HN 0.590 nan 8.230 nan 0.000 0.595 228 D N 0.276 120.593 120.400 -0.139 0.000 2.697 228 D HA -0.190 4.450 4.640 0.000 0.000 0.238 228 D C -0.450 175.833 176.300 -0.028 0.000 1.152 228 D CA 0.629 54.587 54.000 -0.069 0.000 0.666 228 D CB -1.070 39.690 40.800 -0.068 0.000 1.037 228 D HN 0.762 nan 8.370 nan 0.000 0.423 229 L N 1.057 122.267 121.223 -0.022 0.000 2.333 229 L HA 0.389 4.729 4.340 0.000 0.000 0.280 229 L C 0.510 177.382 176.870 0.004 0.000 1.004 229 L CA -0.914 53.928 54.840 0.004 0.000 0.820 229 L CB 1.068 43.135 42.059 0.012 0.000 1.247 229 L HN -0.027 nan 8.230 nan 0.000 0.416 230 K N 2.604 123.027 120.400 0.039 0.000 2.295 230 K HA 0.383 4.703 4.320 0.000 0.000 0.270 230 K C -0.852 175.755 176.600 0.013 0.000 1.011 230 K CA -0.346 55.984 56.287 0.071 0.000 0.953 230 K CB 1.575 34.214 32.500 0.232 0.000 0.956 230 K HN 0.328 nan 8.250 nan 0.000 0.477 231 V N 2.315 122.213 119.914 -0.027 0.000 2.864 231 V HA 0.465 4.585 4.120 0.000 0.000 0.314 231 V C -0.776 175.234 176.094 -0.139 0.000 1.073 231 V CA -0.844 61.373 62.300 -0.137 0.000 0.956 231 V CB 2.209 33.876 31.823 -0.260 0.000 1.023 231 V HN 0.436 nan 8.190 nan 0.000 0.435 232 V N 2.379 122.127 119.914 -0.277 0.000 2.711 232 V HA 0.877 4.997 4.120 0.000 0.000 0.304 232 V C -0.358 175.435 176.094 -0.501 0.000 1.097 232 V CA -0.360 61.686 62.300 -0.424 0.000 0.906 232 V CB 1.796 33.116 31.823 -0.837 0.000 1.015 232 V HN 1.089 nan 8.190 nan 0.000 0.427 233 A N 4.164 126.831 122.820 -0.256 0.000 2.422 233 A HA 0.968 5.288 4.320 0.000 0.000 0.302 233 A C -1.431 176.103 177.584 -0.084 0.000 1.041 233 A CA -0.620 51.342 52.037 -0.125 0.000 0.708 233 A CB 2.185 21.247 19.000 0.103 0.000 1.257 233 A HN 0.821 nan 8.150 nan 0.000 0.414 234 V N 1.505 121.457 119.914 0.062 0.000 2.623 234 V HA 0.516 4.636 4.120 0.000 0.000 0.304 234 V C -0.018 176.189 176.094 0.190 0.000 1.054 234 V CA -0.532 61.830 62.300 0.103 0.000 0.882 234 V CB 1.912 33.831 31.823 0.161 0.000 1.002 234 V HN 0.881 nan 8.190 nan 0.000 0.424 235 S N 3.005 118.751 115.700 0.078 0.000 2.489 235 S HA 0.754 5.224 4.470 0.000 0.000 0.291 235 S C 0.216 174.860 174.600 0.074 0.000 1.151 235 S CA -0.373 57.916 58.200 0.148 0.000 1.082 235 S CB 1.670 64.973 63.200 0.172 0.000 1.019 235 S HN 1.061 nan 8.310 nan 0.000 0.492 236 A N 3.737 126.678 122.820 0.203 0.000 2.260 236 A HA 0.503 4.823 4.320 0.000 0.000 0.312 236 A C -0.009 177.641 177.584 0.111 0.000 1.321 236 A CA -0.621 51.500 52.037 0.140 0.000 0.928 236 A CB -0.119 19.077 19.000 0.326 0.000 1.158 236 A HN 0.709 nan 8.150 nan 0.000 0.542 237 I N 4.075 124.674 120.570 0.048 0.000 2.505 237 I HA 0.017 4.187 4.170 0.000 0.000 0.287 237 I C 1.634 177.777 176.117 0.043 0.000 1.104 237 I CA 0.729 62.057 61.300 0.048 0.000 1.387 237 I CB 0.035 38.046 38.000 0.018 0.000 1.404 237 I HN 0.787 nan 8.210 nan 0.000 0.528 238 T N 2.576 117.162 114.554 0.054 0.000 3.060 238 T HA 0.143 4.493 4.350 0.000 0.000 0.249 238 T C 0.525 175.224 174.700 -0.001 0.000 1.079 238 T CA -0.183 61.938 62.100 0.036 0.000 1.013 238 T CB 0.075 68.977 68.868 0.057 0.000 0.975 238 T HN 0.734 nan 8.240 nan 0.000 0.518 264 N N 0.155 118.822 118.700 -0.055 0.000 2.120 264 N HA -0.068 4.672 4.740 0.000 0.000 0.188 264 N C 1.364 176.807 175.510 -0.112 0.000 1.024 264 N CA 1.169 54.078 53.050 -0.235 0.000 0.852 264 N CB -0.267 37.766 38.487 -0.757 0.000 1.003 264 N HN 0.150 nan 8.380 nan 0.000 0.424 265 F N 1.860 121.702 119.950 -0.180 0.000 2.102 265 F HA 0.005 4.532 4.527 0.000 0.000 0.298 265 F C 2.215 178.005 175.800 -0.017 0.000 1.105 265 F CA 0.641 58.596 58.000 -0.075 0.000 1.239 265 F CB -0.616 38.352 39.000 -0.055 0.000 0.991 265 F HN -0.048 nan 8.300 nan 0.000 0.474 266 I N -0.089 120.589 120.570 0.179 0.000 2.208 266 I HA -0.388 3.782 4.170 0.000 0.000 0.245 266 I C 1.910 178.095 176.117 0.114 0.000 1.097 266 I CA 1.896 63.235 61.300 0.065 0.000 1.363 266 I CB -0.686 37.321 38.000 0.012 0.000 1.051 266 I HN 0.207 nan 8.210 nan 0.000 0.413 267 N N 0.553 119.353 118.700 0.167 0.000 2.188 267 N HA -0.182 4.558 4.740 0.000 0.000 0.184 267 N C 1.831 177.501 175.510 0.267 0.000 1.018 267 N CA 0.692 53.863 53.050 0.201 0.000 0.858 267 N CB -0.073 38.559 38.487 0.242 0.000 0.989 267 N HN 0.180 nan 8.380 nan 0.000 0.426 268 L N 1.301 122.750 121.223 0.376 0.000 2.017 268 L HA -0.065 4.275 4.340 0.000 0.000 0.208 268 L C 1.797 178.877 176.870 0.349 0.000 1.073 268 L CA 1.446 56.542 54.840 0.426 0.000 0.745 268 L CB -0.376 42.005 42.059 0.537 0.000 0.894 268 L HN 0.168 nan 8.230 nan 0.000 0.432 269 I N -1.307 119.422 120.570 0.266 0.000 2.142 269 I HA -0.378 3.792 4.170 0.000 0.000 0.240 269 I C 2.513 178.730 176.117 0.168 0.000 1.078 269 I CA 1.530 62.900 61.300 0.117 0.000 1.343 269 I CB -0.485 37.426 38.000 -0.148 0.000 1.046 269 I HN 0.377 nan 8.210 nan 0.000 0.405 270 C N 0.787 120.151 119.300 0.106 0.000 2.425 270 C HA -0.095 4.365 4.460 0.000 0.000 0.277 270 C C 2.916 177.988 174.990 0.136 0.000 1.280 270 C CA 1.061 60.135 59.018 0.093 0.000 1.744 270 C CB -1.723 26.049 27.740 0.052 0.000 1.989 270 C HN 0.695 nan 8.230 nan 0.000 0.491 271 G N -0.665 108.239 108.800 0.174 0.000 2.408 271 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 271 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 271 G C 1.388 176.405 174.900 0.195 0.000 1.150 271 G CA 0.599 45.794 45.100 0.159 0.000 0.776 271 G HN 0.497 nan 8.290 nan 0.000 0.542 272 F N 0.789 120.827 119.950 0.145 0.000 2.134 272 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 272 F C 2.271 178.155 175.800 0.140 0.000 1.097 272 F CA 0.797 58.902 58.000 0.175 0.000 1.264 272 F CB -0.150 39.025 39.000 0.292 0.000 1.001 272 F HN 0.029 nan 8.300 nan 0.000 0.479 273 L N 1.032 122.369 121.223 0.190 0.000 2.012 273 L HA -0.191 4.149 4.340 0.000 0.000 0.210 273 L C 2.667 179.524 176.870 -0.022 0.000 1.073 273 L CA 1.848 56.730 54.840 0.070 0.000 0.748 273 L CB -1.371 40.781 42.059 0.156 0.000 0.891 273 L HN 0.209 nan 8.230 nan 0.000 0.431 274 R N -0.126 120.384 120.500 0.017 0.000 2.091 274 R HA -0.192 4.148 4.340 0.000 0.000 0.238 274 R C 2.072 178.351 176.300 -0.035 0.000 1.136 274 R CA 1.621 57.724 56.100 0.004 0.000 0.959 274 R CB -0.073 30.245 30.300 0.029 0.000 0.856 274 R HN 0.290 nan 8.270 nan 0.000 0.437 275 K N -0.037 120.322 120.400 -0.068 0.000 2.439 275 K HA -0.015 4.305 4.320 0.000 0.000 0.197 275 K C 1.685 178.204 176.600 -0.135 0.000 1.041 275 K CA 0.575 56.812 56.287 -0.084 0.000 0.970 275 K CB 0.142 32.606 32.500 -0.061 0.000 0.773 275 K HN 0.334 nan 8.250 nan 0.000 0.479 276 I N 0.255 120.696 120.570 -0.214 0.000 4.057 276 I HA 0.086 4.256 4.170 0.000 0.000 0.334 276 I C 0.544 176.608 176.117 -0.089 0.000 1.308 276 I CA -0.132 61.053 61.300 -0.190 0.000 1.125 276 I CB 0.157 37.942 38.000 -0.357 0.000 1.034 276 I HN -0.044 nan 8.210 nan 0.000 0.401 277 A N 0.000 122.783 122.820 -0.062 0.000 2.254 277 A HA 0.000 4.320 4.320 0.000 0.000 0.244 277 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 277 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486