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_B 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 0.000 175.561 176.000 -0.731 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 0.526 120.466 119.950 -0.017 0.000 2.509 6 F HA 0.582 5.109 4.527 0.000 0.000 0.334 6 F C 0.922 176.641 175.800 -0.135 0.000 1.060 6 F CA -0.922 57.027 58.000 -0.084 0.000 0.997 6 F CB 1.642 40.571 39.000 -0.119 0.000 1.271 6 F HN 0.442 nan 8.300 nan 0.000 0.488 7 S N -0.124 115.609 115.700 0.053 0.000 2.548 7 S HA 0.158 4.628 4.470 0.000 0.000 0.277 7 S C 0.235 174.716 174.600 -0.198 0.000 1.315 7 S CA -0.350 57.836 58.200 -0.024 0.000 1.050 7 S CB 0.085 63.268 63.200 -0.028 0.000 0.918 7 S HN 0.630 nan 8.310 nan 0.000 0.497 8 H N 3.949 122.958 119.070 -0.102 0.000 2.594 8 H HA 0.190 4.746 4.556 0.000 0.000 0.279 8 H C 0.982 175.905 175.328 -0.676 0.000 1.042 8 H CA -0.165 55.643 56.048 -0.400 0.000 1.177 8 H CB 0.290 29.693 29.762 -0.599 0.000 1.524 8 H HN 0.580 nan 8.280 nan 0.000 0.537 9 N N 1.411 120.014 118.700 -0.161 0.000 2.094 9 N HA -0.118 4.622 4.740 0.000 0.000 0.191 9 N C -0.952 174.581 175.510 0.039 0.000 1.023 9 N CA 1.032 54.127 53.050 0.076 0.000 0.857 9 N CB -1.206 37.353 38.487 0.120 0.000 1.013 9 N HN 0.363 nan 8.380 nan 0.000 0.426 10 P HA -0.054 nan 4.420 nan 0.000 0.216 10 P C 1.500 178.842 177.300 0.069 0.000 1.153 10 P CA 0.717 63.831 63.100 0.025 0.000 0.848 10 P CB 0.062 31.755 31.700 -0.011 0.000 0.787 11 L N -2.142 119.075 121.223 -0.011 0.000 2.083 11 L HA -0.141 4.199 4.340 0.000 0.000 0.209 11 L C 2.326 179.237 176.870 0.067 0.000 1.083 11 L CA 1.823 56.657 54.840 -0.010 0.000 0.752 11 L CB -1.510 40.498 42.059 -0.085 0.000 0.899 11 L HN -0.035 nan 8.230 nan 0.000 0.433 12 F N -1.898 118.134 119.950 0.135 0.000 2.113 12 F HA -0.255 4.272 4.527 0.000 0.000 0.297 12 F C 2.620 178.481 175.800 0.102 0.000 1.103 12 F CA 0.748 58.813 58.000 0.107 0.000 1.248 12 F CB -0.783 38.278 39.000 0.101 0.000 0.999 12 F HN 0.089 nan 8.300 nan 0.000 0.475 13 C N 0.430 119.917 119.300 0.312 0.000 2.413 13 C HA -0.190 4.270 4.460 0.000 0.000 0.276 13 C C 2.749 177.847 174.990 0.181 0.000 1.248 13 C CA 0.230 59.378 59.018 0.217 0.000 1.742 13 C CB -1.036 26.848 27.740 0.240 0.000 2.017 13 C HN 0.388 nan 8.230 nan 0.000 0.481 14 I N 1.293 121.969 120.570 0.175 0.000 2.151 14 I HA -0.194 3.976 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 1.947 63.340 61.300 0.155 0.000 1.339 14 I CB -1.450 36.629 38.000 0.132 0.000 1.039 14 I HN 0.361 nan 8.210 nan 0.000 0.409 15 D N 0.566 121.062 120.400 0.160 0.000 2.117 15 D HA -0.090 4.550 4.640 0.000 0.000 0.198 15 D C 2.367 178.754 176.300 0.145 0.000 0.982 15 D CA 0.958 55.044 54.000 0.143 0.000 0.828 15 D CB -0.095 40.796 40.800 0.152 0.000 0.967 15 D HN 0.322 nan 8.370 nan 0.000 0.464 16 I N 0.640 121.309 120.570 0.165 0.000 2.226 16 I HA -0.220 3.950 4.170 0.000 0.000 0.245 16 I C 2.302 178.561 176.117 0.236 0.000 1.100 16 I CA 0.723 62.134 61.300 0.185 0.000 1.374 16 I CB -0.090 38.003 38.000 0.155 0.000 1.057 16 I HN -0.040 nan 8.210 nan 0.000 0.413 17 I N 0.528 121.207 120.570 0.182 0.000 2.394 17 I HA -0.267 3.903 4.170 0.000 0.000 0.251 17 I C 2.391 178.625 176.117 0.194 0.000 1.136 17 I CA 1.270 62.682 61.300 0.186 0.000 1.425 17 I CB -0.340 37.750 38.000 0.149 0.000 1.079 17 I HN 0.157 nan 8.210 nan 0.000 0.425 18 K N 0.155 120.649 120.400 0.157 0.000 2.152 18 K HA -0.150 4.170 4.320 0.000 0.000 0.206 18 K C 2.067 178.717 176.600 0.083 0.000 1.048 18 K CA 1.674 58.034 56.287 0.122 0.000 0.933 18 K CB -0.244 32.316 32.500 0.100 0.000 0.721 18 K HN 0.296 nan 8.250 nan 0.000 0.447 19 T N 0.042 114.638 114.554 0.069 0.000 2.821 19 T HA -0.118 4.232 4.350 0.000 0.000 0.267 19 T C 1.278 175.875 174.700 -0.172 0.000 1.046 19 T CA 1.277 63.332 62.100 -0.075 0.000 1.139 19 T CB -0.151 68.618 68.868 -0.165 0.000 0.871 19 T HN 0.232 nan 8.240 nan 0.000 0.454 20 Y N 0.341 120.641 120.300 0.001 0.000 2.510 20 Y HA 0.389 4.939 4.550 0.000 0.000 0.273 20 Y C 1.094 176.971 175.900 -0.037 0.000 1.119 20 Y CA 0.110 58.198 58.100 -0.020 0.000 1.286 20 Y CB 0.455 38.896 38.460 -0.032 0.000 1.061 20 Y HN -0.073 nan 8.280 nan 0.000 0.542 21 K N 1.223 121.693 120.400 0.115 0.000 2.950 21 K HA 0.255 4.575 4.320 0.000 0.000 0.199 21 K C -3.150 173.510 176.600 0.099 0.000 1.144 21 K CA -2.130 54.174 56.287 0.029 0.000 0.983 21 K CB 0.682 33.129 32.500 -0.087 0.000 1.187 21 K HN -0.166 nan 8.250 nan 0.000 0.595 22 P HA 0.122 nan 4.420 nan 0.000 0.272 22 P C -0.867 176.528 177.300 0.159 0.000 1.230 22 P CA 0.226 63.391 63.100 0.108 0.000 0.788 22 P CB 0.516 32.253 31.700 0.062 0.000 0.949 23 D N -0.618 119.872 120.400 0.150 0.000 2.735 23 D HA -0.239 4.402 4.640 0.000 0.000 0.235 23 D C -0.718 175.727 176.300 0.242 0.000 1.175 23 D CA 1.193 55.284 54.000 0.151 0.000 0.683 23 D CB -1.430 39.440 40.800 0.115 0.000 1.008 23 D HN 0.358 nan 8.370 nan 0.000 0.416 24 F N 0.544 120.531 119.950 0.062 0.000 2.562 24 F HA 0.310 4.837 4.527 0.000 0.000 0.319 24 F C -0.588 175.244 175.800 0.053 0.000 1.154 24 F CA -0.456 57.581 58.000 0.063 0.000 0.931 24 F CB 1.762 40.797 39.000 0.059 0.000 1.198 24 F HN -0.235 nan 8.300 nan 0.000 0.444 25 T N 7.816 122.066 114.554 -0.506 0.000 2.977 25 T HA 0.338 4.688 4.350 0.000 0.000 0.346 25 T C -2.725 171.601 174.700 -0.623 0.000 1.140 25 T CA -1.182 60.679 62.100 -0.398 0.000 1.040 25 T CB 0.895 69.660 68.868 -0.172 0.000 1.046 25 T HN 0.338 nan 8.240 nan 0.000 0.494 26 P HA 0.295 nan 4.420 nan 0.000 0.271 26 P C 0.302 177.478 177.300 -0.207 0.000 1.218 26 P CA -0.468 62.353 63.100 -0.465 0.000 0.780 26 P CB 1.710 33.309 31.700 -0.168 0.000 0.901 27 R N 0.753 121.166 120.500 -0.145 0.000 2.195 27 R HA 0.224 4.564 4.340 0.000 0.000 0.197 27 R C 0.046 176.301 176.300 -0.076 0.000 0.990 27 R CA 0.381 56.432 56.100 -0.082 0.000 1.048 27 R CB 0.495 30.764 30.300 -0.052 0.000 0.997 27 R HN 0.331 nan 8.270 nan 0.000 0.502 28 V N 0.961 120.828 119.914 -0.077 0.000 2.604 28 V HA 0.553 4.673 4.120 0.000 0.000 0.305 28 V C -0.645 175.311 176.094 -0.231 0.000 1.043 28 V CA -1.015 61.192 62.300 -0.155 0.000 0.888 28 V CB 1.705 33.461 31.823 -0.111 0.000 0.995 28 V HN 0.152 nan 8.190 nan 0.000 0.429 29 A N 4.329 126.889 122.820 -0.433 0.000 2.318 29 A HA 0.910 5.230 4.320 0.000 0.000 0.324 29 A C -1.175 176.042 177.584 -0.612 0.000 1.170 29 A CA -0.287 51.358 52.037 -0.654 0.000 0.810 29 A CB 0.587 18.843 19.000 -1.241 0.000 1.198 29 A HN 0.606 nan 8.150 nan 0.000 0.484 30 F N 1.034 120.812 119.950 -0.285 0.000 2.522 30 F HA 0.623 5.150 4.527 0.000 0.000 0.324 30 F C 0.119 175.907 175.800 -0.021 0.000 1.077 30 F CA -0.485 57.455 58.000 -0.100 0.000 0.944 30 F CB 2.106 41.043 39.000 -0.106 0.000 1.175 30 F HN 0.338 nan 8.300 nan 0.000 0.468 31 I N 4.253 124.970 120.570 0.246 0.000 2.411 31 I HA 0.291 4.461 4.170 0.000 0.000 0.284 31 I C -1.101 175.120 176.117 0.173 0.000 1.012 31 I CA -0.434 60.994 61.300 0.213 0.000 1.119 31 I CB 1.277 39.379 38.000 0.170 0.000 1.261 31 I HN 0.299 nan 8.210 nan 0.000 0.448 32 L N 6.264 127.564 121.223 0.130 0.000 2.257 32 L HA 0.467 4.807 4.340 0.000 0.000 0.290 32 L C 1.177 178.086 176.870 0.066 0.000 1.044 32 L CA -0.335 54.530 54.840 0.042 0.000 0.810 32 L CB 0.979 43.024 42.059 -0.022 0.000 1.193 32 L HN 0.679 nan 8.230 nan 0.000 0.425 33 G N 2.269 111.108 108.800 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 0.869 175.833 174.900 0.107 0.000 1.472 33 G CA -0.035 45.134 45.100 0.115 0.000 1.059 33 G HN 0.618 nan 8.290 nan 0.000 0.555 34 S N 0.079 115.863 115.700 0.139 0.000 2.415 34 S HA -0.090 4.380 4.470 0.000 0.000 0.236 34 S C 2.301 176.943 174.600 0.069 0.000 1.295 34 S CA 1.202 59.474 58.200 0.120 0.000 2.080 34 S CB -1.140 62.141 63.200 0.135 0.000 0.831 34 S HN 0.955 nan 8.310 nan 0.000 0.368 35 G N 0.402 109.239 108.800 0.062 0.000 2.916 35 G HA2 0.080 4.040 3.960 0.000 0.000 0.205 35 G HA3 0.080 4.040 3.960 0.000 0.000 0.205 35 G C 0.678 175.575 174.900 -0.005 0.000 1.163 35 G CA -0.039 45.080 45.100 0.031 0.000 0.821 35 G HN 0.411 nan 8.290 nan 0.000 0.515 36 L N 0.545 121.751 121.223 -0.028 0.000 2.612 36 L HA 0.154 4.494 4.340 0.000 0.000 0.230 36 L C 2.560 179.362 176.870 -0.114 0.000 1.140 36 L CA 0.189 54.963 54.840 -0.109 0.000 0.896 36 L CB 0.030 41.968 42.059 -0.201 0.000 1.065 36 L HN 0.326 nan 8.230 nan 0.000 0.447 37 G N -0.082 108.679 108.800 -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 1.669 176.517 174.900 -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 0.249 123.023 122.820 -0.075 0.000 2.159 38 A HA -0.101 4.219 4.320 0.000 0.000 0.222 38 A C 2.270 179.796 177.584 -0.096 0.000 1.163 38 A CA 1.817 53.811 52.037 -0.073 0.000 0.664 38 A CB -0.331 18.636 19.000 -0.055 0.000 0.803 38 A HN 0.515 nan 8.150 nan 0.000 0.470 39 L N -0.596 120.544 121.223 -0.139 0.000 2.072 39 L HA 0.074 4.414 4.340 0.000 0.000 0.205 39 L C 2.567 179.333 176.870 -0.173 0.000 1.079 39 L CA 2.131 56.864 54.840 -0.178 0.000 0.752 39 L CB -0.992 40.901 42.059 -0.277 0.000 0.906 39 L HN 0.299 nan 8.230 nan 0.000 0.436 40 A N -0.853 121.870 122.820 -0.163 0.000 2.131 40 A HA -0.217 4.103 4.320 0.000 0.000 0.220 40 A C 1.856 179.382 177.584 -0.097 0.000 1.158 40 A CA 1.724 53.680 52.037 -0.134 0.000 0.665 40 A CB -0.833 18.105 19.000 -0.104 0.000 0.795 40 A HN 0.598 nan 8.150 nan 0.000 0.460 41 D N -0.465 119.884 120.400 -0.086 0.000 2.264 41 D HA -0.104 4.536 4.640 0.000 0.000 0.208 41 D C 1.418 177.684 176.300 -0.057 0.000 0.966 41 D CA 1.010 54.971 54.000 -0.064 0.000 0.864 41 D CB -0.136 40.631 40.800 -0.054 0.000 0.933 41 D HN 0.639 nan 8.370 nan 0.000 0.499 42 Q N 0.024 119.782 119.800 -0.069 0.000 2.247 42 Q HA 0.210 4.550 4.340 0.000 0.000 0.205 42 Q C 0.194 176.166 176.000 -0.047 0.000 0.896 42 Q CA -0.168 55.602 55.803 -0.054 0.000 0.950 42 Q CB 0.718 29.421 28.738 -0.059 0.000 1.054 42 Q HN 0.253 nan 8.270 nan 0.000 0.482 43 I N 1.428 121.967 120.570 -0.052 0.000 2.441 43 I HA 0.013 4.183 4.170 0.000 0.000 0.287 43 I C 0.460 176.576 176.117 -0.001 0.000 1.049 43 I CA -0.093 61.188 61.300 -0.031 0.000 1.381 43 I CB 0.887 38.857 38.000 -0.049 0.000 1.409 43 I HN 0.046 nan 8.210 nan 0.000 0.523 44 E N 5.499 125.726 120.200 0.044 0.000 2.324 44 E HA 0.074 4.424 4.350 0.000 0.000 0.271 44 E C -0.269 176.372 176.600 0.069 0.000 1.028 44 E CA 0.079 56.518 56.400 0.064 0.000 0.890 44 E CB 0.204 29.969 29.700 0.109 0.000 1.004 44 E HN 0.530 nan 8.360 nan 0.000 0.431 45 N N 1.417 120.136 118.700 0.031 0.000 2.738 45 N HA -0.239 4.501 4.740 0.000 0.000 0.249 45 N C -1.023 174.472 175.510 -0.025 0.000 1.047 45 N CA 0.294 53.352 53.050 0.014 0.000 0.707 45 N CB -0.781 37.734 38.487 0.047 0.000 0.937 45 N HN 0.493 nan 8.380 nan 0.000 0.545 46 A N 0.059 122.860 122.820 -0.030 0.000 2.492 46 A HA 0.430 4.750 4.320 0.000 0.000 0.254 46 A C 0.470 178.017 177.584 -0.062 0.000 1.091 46 A CA 0.101 52.104 52.037 -0.056 0.000 0.768 46 A CB 0.576 19.547 19.000 -0.047 0.000 1.028 46 A HN 0.168 nan 8.150 nan 0.000 0.498 47 V N 2.516 122.378 119.914 -0.088 0.000 2.409 47 V HA 0.605 4.725 4.120 0.000 0.000 0.291 47 V C 0.450 176.496 176.094 -0.080 0.000 1.020 47 V CA -0.197 62.062 62.300 -0.067 0.000 0.848 47 V CB 1.300 33.081 31.823 -0.069 0.000 0.990 47 V HN 1.143 nan 8.190 nan 0.000 0.430 48 A N 6.619 129.391 122.820 -0.079 0.000 2.288 48 A HA 0.887 5.207 4.320 0.000 0.000 0.320 48 A C -0.646 176.831 177.584 -0.178 0.000 1.217 48 A CA -0.460 51.510 52.037 -0.112 0.000 0.840 48 A CB 0.517 19.457 19.000 -0.100 0.000 1.179 48 A HN 0.785 nan 8.150 nan 0.000 0.504 49 I N 1.988 122.426 120.570 -0.221 0.000 2.389 49 I HA 0.253 4.423 4.170 0.000 0.000 0.288 49 I C 0.666 176.633 176.117 -0.250 0.000 0.999 49 I CA -0.480 60.617 61.300 -0.339 0.000 1.129 49 I CB 2.005 39.750 38.000 -0.425 0.000 1.288 49 I HN 0.623 nan 8.210 nan 0.000 0.444 50 S N 4.464 120.027 115.700 -0.228 0.000 2.549 50 S HA 0.086 4.556 4.470 0.000 0.000 0.283 50 S C 1.028 175.587 174.600 -0.069 0.000 1.320 50 S CA -0.062 58.033 58.200 -0.175 0.000 1.058 50 S CB 0.338 63.464 63.200 -0.124 0.000 0.882 50 S HN 0.431 nan 8.310 nan 0.000 0.498 51 Y N 2.574 122.811 120.300 -0.106 0.000 2.465 51 Y HA -0.069 4.481 4.550 0.000 0.000 0.289 51 Y C 2.095 177.969 175.900 -0.044 0.000 1.150 51 Y CA 0.929 58.983 58.100 -0.077 0.000 1.293 51 Y CB -0.750 37.749 38.460 0.065 0.000 0.977 51 Y HN 0.765 nan 8.280 nan 0.000 0.556 52 E N -0.186 120.072 120.200 0.097 0.000 2.418 52 E HA -0.114 4.237 4.350 0.000 0.000 0.197 52 E C 1.344 177.954 176.600 0.018 0.000 1.026 52 E CA 0.547 56.980 56.400 0.055 0.000 0.862 52 E CB -0.045 29.671 29.700 0.027 0.000 0.799 52 E HN 0.448 nan 8.360 nan 0.000 0.518 53 K N 0.210 120.596 120.400 -0.023 0.000 2.358 53 K HA 0.211 4.531 4.320 0.000 0.000 0.197 53 K C -0.109 176.462 176.600 -0.047 0.000 1.025 53 K CA 0.020 56.281 56.287 -0.044 0.000 1.104 53 K CB 0.725 33.157 32.500 -0.113 0.000 0.855 53 K HN -0.031 nan 8.250 nan 0.000 0.531 54 L N 3.328 124.522 121.223 -0.048 0.000 2.353 54 L HA 0.336 4.676 4.340 0.000 0.000 0.270 54 L C -2.436 174.514 176.870 0.132 0.000 1.003 54 L CA -2.260 52.548 54.840 -0.054 0.000 0.862 54 L CB 1.313 43.088 42.059 -0.474 0.000 1.221 54 L HN -0.156 nan 8.230 nan 0.000 0.430 55 P HA 0.036 nan 4.420 nan 0.000 0.264 55 P C 0.865 178.300 177.300 0.225 0.000 1.193 55 P CA 0.886 64.101 63.100 0.192 0.000 0.763 55 P CB 1.327 33.163 31.700 0.227 0.000 0.810 56 G N 2.209 111.088 108.800 0.132 0.000 2.258 56 G HA2 -0.251 3.709 3.960 0.000 0.000 0.233 56 G HA3 -0.251 3.709 3.960 0.000 0.000 0.233 56 G C -0.073 174.770 174.900 -0.095 0.000 1.006 56 G CA -0.476 44.632 45.100 0.013 0.000 0.620 56 G HN 0.420 nan 8.290 nan 0.000 0.511 57 F N 3.375 123.221 119.950 -0.174 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 -0.278 0.000 1.101 57 F CA -1.450 56.347 58.000 -0.339 0.000 1.251 57 F CB 0.797 39.526 39.000 -0.452 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 -0.353 177.024 177.300 0.129 0.000 1.635 58 P CA 0.179 63.226 63.100 -0.089 0.000 1.206 58 P CB -0.292 31.320 31.700 -0.146 0.000 1.911 59 V N 2.516 122.529 119.914 0.165 0.000 2.539 59 V HA -0.088 4.032 4.120 0.000 0.000 0.300 59 V C 1.705 177.906 176.094 0.178 0.000 1.019 59 V CA 0.629 63.067 62.300 0.230 0.000 1.160 59 V CB -0.130 31.777 31.823 0.140 0.000 0.901 59 V HN 0.539 nan 8.190 nan 0.000 0.481 69 L N 2.224 123.399 121.223 -0.080 0.000 2.322 69 L HA 0.614 4.954 4.340 0.000 0.000 0.281 69 L C -1.539 175.339 176.870 0.013 0.000 1.014 69 L CA -0.608 54.312 54.840 0.134 0.000 0.815 69 L CB 1.817 43.964 42.059 0.146 0.000 1.247 69 L HN 0.536 nan 8.230 nan 0.000 0.421 70 V N 6.002 125.940 119.914 0.040 0.000 2.448 70 V HA 0.494 4.614 4.120 0.000 0.000 0.295 70 V C -0.404 175.689 176.094 -0.001 0.000 1.025 70 V CA -0.693 61.598 62.300 -0.015 0.000 0.859 70 V CB 1.564 33.367 31.823 -0.034 0.000 0.988 70 V HN 0.492 nan 8.190 nan 0.000 0.431 71 L N 4.312 125.493 121.223 -0.070 0.000 2.329 71 L HA 0.991 5.331 4.340 0.000 0.000 0.279 71 L C 0.587 177.278 176.870 -0.299 0.000 1.014 71 L CA 0.203 54.951 54.840 -0.152 0.000 0.814 71 L CB 1.013 42.900 42.059 -0.286 0.000 1.257 71 L HN 0.888 nan 8.230 nan 0.000 0.424 72 G N 1.947 110.586 108.800 -0.268 0.000 2.399 72 G HA2 0.206 4.166 3.960 0.000 0.000 0.256 72 G HA3 0.206 4.166 3.960 0.000 0.000 0.256 72 G C -1.407 173.430 174.900 -0.105 0.000 1.236 72 G CA -0.621 44.353 45.100 -0.209 0.000 0.914 72 G HN 0.531 nan 8.290 nan 0.000 0.482 73 H N -0.786 118.348 119.070 0.108 0.000 2.622 73 H HA 0.751 5.307 4.556 0.000 0.000 0.363 73 H C -1.260 174.104 175.328 0.059 0.000 1.151 73 H CA -0.384 55.741 56.048 0.128 0.000 1.184 73 H CB 2.346 32.176 29.762 0.113 0.000 1.643 73 H HN 0.370 nan 8.280 nan 0.000 0.531 74 L N 2.668 123.976 121.223 0.141 0.000 2.470 74 L HA 0.144 4.484 4.340 0.000 0.000 0.268 74 L C -0.355 176.565 176.870 0.084 0.000 0.964 74 L CA -0.391 54.486 54.840 0.062 0.000 0.839 74 L CB 1.625 43.673 42.059 -0.018 0.000 1.276 74 L HN 0.594 nan 8.230 nan 0.000 0.403 75 Q N 3.445 123.282 119.800 0.062 0.000 2.457 75 Q HA -0.201 4.139 4.340 0.000 0.000 0.283 75 Q C 1.091 177.139 176.000 0.081 0.000 1.234 75 Q CA 1.312 57.151 55.803 0.059 0.000 0.877 75 Q CB -1.964 26.808 28.738 0.056 0.000 1.250 75 Q HN 1.277 nan 8.270 nan 0.000 0.481 76 G N -2.098 106.768 108.800 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 0.148 175.181 174.900 0.221 0.000 1.012 76 G CA 0.381 45.562 45.100 0.135 0.000 0.749 76 G HN 0.459 nan 8.290 nan 0.000 0.512 77 V N 1.798 121.845 119.914 0.221 0.000 2.459 77 V HA 0.508 4.628 4.120 0.000 0.000 0.295 77 V C -1.611 174.555 176.094 0.120 0.000 1.029 77 V CA -1.908 60.496 62.300 0.174 0.000 0.874 77 V CB 2.052 33.938 31.823 0.106 0.000 0.985 77 V HN 0.172 nan 8.190 nan 0.000 0.438 78 P HA 0.164 nan 4.420 nan 0.000 0.266 78 P C -0.751 176.494 177.300 -0.093 0.000 1.215 78 P CA 0.376 63.299 63.100 -0.296 0.000 0.763 78 P CB 1.364 32.813 31.700 -0.418 0.000 0.806 79 V N 4.714 124.683 119.914 0.091 0.000 2.962 79 V HA 0.436 4.556 4.120 0.000 0.000 0.313 79 V C -0.262 175.979 176.094 0.245 0.000 1.099 79 V CA -0.947 61.451 62.300 0.164 0.000 0.971 79 V CB 3.042 34.977 31.823 0.186 0.000 1.028 79 V HN 0.362 nan 8.190 nan 0.000 0.430 80 V N 3.695 123.717 119.914 0.180 0.000 2.680 80 V HA 0.732 4.853 4.120 0.000 0.000 0.309 80 V C -1.082 175.092 176.094 0.133 0.000 1.052 80 V CA -0.188 62.214 62.300 0.171 0.000 0.908 80 V CB 1.707 33.641 31.823 0.185 0.000 1.001 80 V HN 1.015 nan 8.190 nan 0.000 0.431 81 C N 7.687 127.083 119.300 0.161 0.000 2.516 81 C HA 0.562 5.022 4.460 0.000 0.000 0.338 81 C C -0.194 174.937 174.990 0.234 0.000 1.132 81 C CA -0.784 58.339 59.018 0.175 0.000 1.310 81 C CB 1.258 29.038 27.740 0.067 0.000 1.898 81 C HN 0.961 nan 8.230 nan 0.000 0.452 82 M N 4.831 124.626 119.600 0.324 0.000 2.108 82 M HA 0.257 4.737 4.480 0.000 0.000 0.347 82 M C 0.030 176.502 176.300 0.286 0.000 1.326 82 M CA 0.343 55.902 55.300 0.431 0.000 1.126 82 M CB 0.583 33.501 32.600 0.530 0.000 1.606 82 M HN 0.495 nan 8.290 nan 0.000 0.462 83 K N 3.302 123.822 120.400 0.200 0.000 2.206 83 K HA 0.493 4.813 4.320 0.000 0.000 0.268 83 K C 0.011 176.675 176.600 0.107 0.000 1.111 83 K CA -0.307 56.024 56.287 0.074 0.000 0.955 83 K CB 0.445 32.922 32.500 -0.038 0.000 1.406 83 K HN 0.948 nan 8.250 nan 0.000 0.427 84 G N 2.331 111.244 108.800 0.190 0.000 2.885 84 G HA2 -0.133 3.827 3.960 0.000 0.000 0.685 84 G HA3 -0.133 3.827 3.960 0.000 0.000 0.685 84 G C -0.913 174.168 174.900 0.302 0.000 1.216 84 G CA -1.133 44.106 45.100 0.233 0.000 0.790 84 G HN 0.619 nan 8.290 nan 0.000 0.631 85 R N 0.523 121.114 120.500 0.152 0.000 2.950 85 R HA 0.920 5.260 4.340 0.000 0.000 0.253 85 R C 0.448 176.667 176.300 -0.135 0.000 1.168 85 R CA -0.580 55.505 56.100 -0.024 0.000 1.014 85 R CB 1.033 31.238 30.300 -0.158 0.000 1.228 85 R HN 1.455 nan 8.270 nan 0.000 0.487 86 G N -0.342 108.294 108.800 -0.274 0.000 2.417 86 G HA2 0.588 4.548 3.960 0.000 0.000 0.334 86 G HA3 0.588 4.548 3.960 0.000 0.000 0.334 86 G C -1.377 173.238 174.900 -0.475 0.000 1.150 86 G CA -0.559 44.393 45.100 -0.247 0.000 0.923 86 G HN 0.570 nan 8.290 nan 0.000 0.485 87 H N 0.039 118.910 119.070 -0.332 0.000 2.834 87 H HA 0.353 4.909 4.556 0.000 0.000 0.369 87 H C 0.230 175.320 175.328 -0.396 0.000 1.174 87 H CA -0.856 54.900 56.048 -0.485 0.000 1.165 87 H CB 1.858 30.915 29.762 -1.175 0.000 1.820 87 H HN 0.376 nan 8.280 nan 0.000 0.558 88 F N 1.521 121.353 119.950 -0.197 0.000 2.171 88 F HA -0.222 4.305 4.527 0.000 0.000 0.300 88 F C 1.632 177.397 175.800 -0.058 0.000 1.090 88 F CA 1.223 59.162 58.000 -0.103 0.000 1.293 88 F CB -0.191 38.786 39.000 -0.039 0.000 1.013 88 F HN 0.686 nan 8.300 nan 0.000 0.486 89 Y N -0.209 120.126 120.300 0.059 0.000 2.639 89 Y HA 0.048 4.598 4.550 0.000 0.000 0.297 89 Y C 1.646 177.448 175.900 -0.163 0.000 1.151 89 Y CA 0.546 58.594 58.100 -0.086 0.000 1.335 89 Y CB -1.937 36.517 38.460 -0.011 0.000 0.994 89 Y HN 0.244 nan 8.280 nan 0.000 0.548 90 E N 0.467 120.631 120.200 -0.059 0.000 2.427 90 E HA 0.117 4.467 4.350 0.000 0.000 0.196 90 E C 1.656 178.190 176.600 -0.109 0.000 1.028 90 E CA 0.569 56.968 56.400 -0.002 0.000 0.864 90 E CB -0.219 29.459 29.700 -0.037 0.000 0.813 90 E HN 0.740 nan 8.360 nan 0.000 0.514 91 G N 1.646 110.284 108.800 -0.270 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 0.700 175.469 174.900 -0.218 0.000 0.986 91 G CA 0.020 44.964 45.100 -0.261 0.000 0.651 91 G HN 0.199 nan 8.290 nan 0.000 0.523 92 R N 0.466 120.839 120.500 -0.212 0.000 2.552 92 R HA 0.470 4.810 4.340 0.000 0.000 0.314 92 R C 1.416 177.640 176.300 -0.127 0.000 1.041 92 R CA 0.423 56.440 56.100 -0.139 0.000 1.076 92 R CB 0.362 30.602 30.300 -0.100 0.000 1.290 92 R HN 1.385 nan 8.270 nan 0.000 0.563 93 G N 1.334 110.018 108.800 -0.193 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 0.537 175.524 174.900 0.145 0.000 1.367 93 G CA -0.436 44.651 45.100 -0.022 0.000 0.871 93 G HN 0.071 nan 8.290 nan 0.000 0.560 94 M N 1.333 121.083 119.600 0.250 0.000 2.619 94 M HA 0.034 4.514 4.480 0.000 0.000 0.251 94 M C 2.527 178.846 176.300 0.032 0.000 1.106 94 M CA 2.063 57.467 55.300 0.174 0.000 1.086 94 M CB -1.326 31.330 32.600 0.094 0.000 1.465 94 M HN 0.925 nan 8.290 nan 0.000 0.506 95 T N -2.950 111.599 114.554 -0.008 0.000 3.107 95 T HA 0.131 4.481 4.350 0.000 0.000 0.249 95 T C 1.635 176.267 174.700 -0.114 0.000 1.096 95 T CA -0.108 61.949 62.100 -0.072 0.000 1.012 95 T CB -0.526 68.297 68.868 -0.076 0.000 0.977 95 T HN 0.324 nan 8.240 nan 0.000 0.527 96 I N 0.353 120.863 120.570 -0.101 0.000 2.399 96 I HA -0.128 4.042 4.170 0.000 0.000 0.254 96 I C 1.557 177.545 176.117 -0.214 0.000 1.146 96 I CA 1.358 62.571 61.300 -0.144 0.000 1.412 96 I CB -0.005 37.917 38.000 -0.130 0.000 1.076 96 I HN 0.233 nan 8.210 nan 0.000 0.432 97 M N -0.918 118.551 119.600 -0.219 0.000 2.333 97 M HA 0.072 4.552 4.480 0.000 0.000 0.257 97 M C 1.866 177.967 176.300 -0.332 0.000 1.078 97 M CA 0.470 55.596 55.300 -0.289 0.000 1.005 97 M CB -0.481 31.986 32.600 -0.223 0.000 1.444 97 M HN 0.113 nan 8.290 nan 0.000 0.496 98 T N 0.932 115.315 114.554 -0.285 0.000 2.708 98 T HA -0.127 4.223 4.350 0.000 0.000 0.266 98 T C 1.338 175.789 174.700 -0.414 0.000 1.037 98 T CA 1.518 63.432 62.100 -0.310 0.000 1.146 98 T CB -0.061 68.654 68.868 -0.256 0.000 0.865 98 T HN 0.277 nan 8.240 nan 0.000 0.435 99 D N 1.257 121.409 120.400 -0.413 0.000 2.123 99 D HA -0.034 4.606 4.640 0.000 0.000 0.196 99 D C 2.376 178.307 176.300 -0.614 0.000 0.992 99 D CA 1.298 55.027 54.000 -0.451 0.000 0.833 99 D CB -0.501 40.100 40.800 -0.332 0.000 0.954 99 D HN 0.383 nan 8.370 nan 0.000 0.455 100 A N 0.670 122.961 122.820 -0.882 0.000 1.883 100 A HA -0.185 4.135 4.320 0.000 0.000 0.217 100 A C 2.216 179.107 177.584 -1.155 0.000 1.186 100 A CA 1.106 52.320 52.037 -1.370 0.000 0.624 100 A CB -0.699 17.334 19.000 -1.612 0.000 0.822 100 A HN 0.133 nan 8.150 nan 0.000 0.444 101 I N -0.172 119.935 120.570 -0.772 0.000 2.264 101 I HA -0.212 3.958 4.170 0.000 0.000 0.248 101 I C 2.539 178.453 176.117 -0.338 0.000 1.111 101 I CA 1.388 62.408 61.300 -0.467 0.000 1.382 101 I CB -0.491 37.376 38.000 -0.221 0.000 1.060 101 I HN 0.259 nan 8.210 nan 0.000 0.418 102 R N -0.789 119.456 120.500 -0.426 0.000 2.115 102 R HA -0.108 4.232 4.340 0.000 0.000 0.230 102 R C 2.151 178.346 176.300 -0.175 0.000 1.111 102 R CA 1.690 57.549 56.100 -0.401 0.000 0.976 102 R CB -0.541 29.225 30.300 -0.889 0.000 0.870 102 R HN 0.343 nan 8.270 nan 0.000 0.445 103 T N 0.720 115.129 114.554 -0.243 0.000 2.777 103 T HA -0.092 4.258 4.350 0.000 0.000 0.266 103 T C 1.288 176.049 174.700 0.102 0.000 1.040 103 T CA 1.141 63.212 62.100 -0.049 0.000 1.141 103 T CB -0.188 68.672 68.868 -0.014 0.000 0.868 103 T HN 0.056 nan 8.240 nan 0.000 0.444 104 F N 1.829 121.804 119.950 0.041 0.000 2.134 104 F HA 0.034 4.561 4.527 0.000 0.000 0.299 104 F C 2.324 178.143 175.800 0.033 0.000 1.097 104 F CA 0.628 58.656 58.000 0.047 0.000 1.264 104 F CB -0.925 38.081 39.000 0.011 0.000 1.001 104 F HN 0.053 nan 8.300 nan 0.000 0.479 105 K N 0.940 121.466 120.400 0.209 0.000 2.026 105 K HA -0.113 4.207 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 1.370 57.740 56.287 0.139 0.000 0.929 105 K CB -0.755 31.814 32.500 0.116 0.000 0.713 105 K HN 0.267 nan 8.250 nan 0.000 0.439 106 L N 0.357 121.673 121.223 0.156 0.000 2.191 106 L HA -0.108 4.232 4.340 0.000 0.000 0.212 106 L C 2.159 179.099 176.870 0.116 0.000 1.103 106 L CA 0.775 55.696 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 0.208 nan 8.230 nan 0.000 0.438 107 L N -0.542 120.769 121.223 0.146 0.000 2.362 107 L HA -0.060 4.280 4.340 0.000 0.000 0.219 107 L C 1.500 178.413 176.870 0.072 0.000 1.134 107 L CA 0.946 55.866 54.840 0.134 0.000 0.807 107 L CB -0.395 41.781 42.059 0.195 0.000 0.927 107 L HN 0.540 nan 8.230 nan 0.000 0.447 108 G N -1.457 107.382 108.800 0.065 0.000 2.154 108 G HA2 -0.215 3.745 3.960 0.000 0.000 0.186 108 G HA3 -0.215 3.745 3.960 0.000 0.000 0.186 108 G C 0.254 175.158 174.900 0.007 0.000 1.000 108 G CA -0.181 44.934 45.100 0.024 0.000 0.664 108 G HN 0.271 nan 8.290 nan 0.000 0.513 109 C N 1.179 120.494 119.300 0.026 0.000 2.676 109 C HA 0.480 4.940 4.460 0.000 0.000 0.416 109 C C 1.744 176.735 174.990 0.002 0.000 1.299 109 C CA 0.491 59.503 59.018 -0.009 0.000 2.048 109 C CB 0.822 28.547 27.740 -0.026 0.000 2.713 109 C HN 0.712 nan 8.230 nan 0.000 0.624 110 E N 0.560 120.755 120.200 -0.008 0.000 2.473 110 E HA 0.315 4.666 4.350 0.000 0.000 0.204 110 E C -0.096 176.525 176.600 0.035 0.000 0.994 110 E CA -0.018 56.399 56.400 0.028 0.000 0.945 110 E CB 0.097 29.829 29.700 0.053 0.000 0.990 110 E HN 0.725 nan 8.360 nan 0.000 0.493 111 L N -1.416 119.784 121.223 -0.040 0.000 2.556 111 L HA 0.555 4.895 4.340 0.000 0.000 0.257 111 L C -1.737 175.025 176.870 -0.179 0.000 0.955 111 L CA -1.393 53.394 54.840 -0.089 0.000 0.850 111 L CB 1.966 43.916 42.059 -0.182 0.000 1.398 111 L HN -0.034 nan 8.230 nan 0.000 0.412 112 L N 2.575 123.693 121.223 -0.174 0.000 2.282 112 L HA 0.585 4.925 4.340 0.000 0.000 0.288 112 L C -1.464 175.249 176.870 -0.261 0.000 1.033 112 L CA -0.004 54.709 54.840 -0.212 0.000 0.807 112 L CB 1.242 43.245 42.059 -0.093 0.000 1.209 112 L HN 0.691 nan 8.230 nan 0.000 0.423 113 F N 6.303 125.950 119.950 -0.505 0.000 2.311 113 F HA 0.371 4.898 4.527 0.000 0.000 0.371 113 F C -0.090 175.575 175.800 -0.225 0.000 1.083 113 F CA -0.688 57.020 58.000 -0.486 0.000 1.113 113 F CB 0.614 39.049 39.000 -0.942 0.000 1.349 113 F HN 0.682 nan 8.300 nan 0.000 0.470 114 C N 5.487 124.815 119.300 0.047 0.000 2.452 114 C HA 0.799 5.259 4.460 0.000 0.000 0.379 114 C C 0.249 175.393 174.990 0.256 0.000 1.275 114 C CA 0.127 59.225 59.018 0.133 0.000 2.056 114 C CB -0.042 27.712 27.740 0.024 0.000 2.506 114 C HN 0.911 nan 8.230 nan 0.000 0.560 115 T N 3.956 118.667 114.554 0.262 0.000 2.906 115 T HA 0.783 5.133 4.350 0.000 0.000 0.295 115 T C -1.055 173.769 174.700 0.208 0.000 1.061 115 T CA -0.605 61.682 62.100 0.312 0.000 1.000 115 T CB 1.712 70.700 68.868 0.199 0.000 1.103 115 T HN 1.067 nan 8.240 nan 0.000 0.486 116 N N 0.090 118.944 118.700 0.257 0.000 3.043 116 N HA 0.446 5.186 4.740 0.000 0.000 0.243 116 N C -1.485 174.182 175.510 0.263 0.000 1.347 116 N CA -0.874 52.307 53.050 0.219 0.000 0.896 116 N CB 1.503 40.088 38.487 0.163 0.000 1.501 116 N HN 1.022 nan 8.380 nan 0.000 0.504 117 A N 0.191 123.162 122.820 0.251 0.000 2.331 117 A HA 0.859 5.179 4.320 0.000 0.000 0.283 117 A C -0.025 177.716 177.584 0.262 0.000 1.142 117 A CA 0.247 52.427 52.037 0.237 0.000 0.812 117 A CB 0.179 19.305 19.000 0.211 0.000 1.074 117 A HN 1.244 nan 8.150 nan 0.000 0.497 118 A N 1.117 124.072 122.820 0.225 0.000 2.581 118 A HA 0.836 5.156 4.320 0.000 0.000 0.290 118 A C -0.041 177.625 177.584 0.138 0.000 1.119 118 A CA -0.103 52.071 52.037 0.229 0.000 0.670 118 A CB 0.682 19.872 19.000 0.315 0.000 1.280 118 A HN 1.935 nan 8.150 nan 0.000 0.425 119 G N -0.248 108.611 108.800 0.097 0.000 2.410 119 G HA2 0.547 4.507 3.960 0.000 0.000 0.330 119 G HA3 0.547 4.507 3.960 0.000 0.000 0.330 119 G C -0.161 174.745 174.900 0.010 0.000 1.142 119 G CA 0.330 45.447 45.100 0.030 0.000 0.902 119 G HN 1.209 nan 8.290 nan 0.000 0.491 120 S N 0.244 115.941 115.700 -0.006 0.000 2.541 120 S HA 0.376 4.846 4.470 0.000 0.000 0.283 120 S C 0.875 175.457 174.600 -0.030 0.000 1.196 120 S CA -0.784 57.410 58.200 -0.011 0.000 1.062 120 S CB 0.876 64.072 63.200 -0.007 0.000 1.009 120 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 0.365 4.705 4.340 0.000 0.000 0.238 121 L C 0.465 177.318 176.870 -0.029 0.000 1.143 121 L CA 0.003 54.819 54.840 -0.040 0.000 0.937 121 L CB 0.009 42.038 42.059 -0.050 0.000 1.225 121 L HN 0.484 nan 8.230 nan 0.000 0.507 122 R N -0.313 120.175 120.500 -0.020 0.000 2.480 122 R HA 0.316 4.656 4.340 0.000 0.000 0.306 122 R C -2.037 174.255 176.300 -0.014 0.000 0.958 122 R CA -1.766 54.325 56.100 -0.015 0.000 0.861 122 R CB 1.493 31.787 30.300 -0.009 0.000 1.171 122 R HN -0.262 nan 8.270 nan 0.000 0.445 123 P HA -0.226 nan 4.420 nan 0.000 0.215 123 P C 0.409 177.703 177.300 -0.009 0.000 1.153 123 P CA 1.320 64.412 63.100 -0.013 0.000 0.853 123 P CB 0.261 31.954 31.700 -0.013 0.000 0.788 124 E N -0.922 119.274 120.200 -0.006 0.000 2.273 124 E HA -0.076 4.274 4.350 0.000 0.000 0.198 124 E C 0.030 176.630 176.600 0.000 0.000 1.002 124 E CA 0.661 57.060 56.400 -0.002 0.000 0.828 124 E CB -0.480 29.220 29.700 -0.000 0.000 0.747 124 E HN 0.088 nan 8.360 nan 0.000 0.491 125 V N 1.415 121.328 119.914 -0.002 0.000 2.326 125 V HA 0.508 4.628 4.120 0.000 0.000 0.281 125 V C 0.392 176.483 176.094 -0.004 0.000 1.015 125 V CA -0.468 61.832 62.300 -0.000 0.000 0.823 125 V CB 1.304 33.129 31.823 0.002 0.000 1.009 125 V HN 0.254 nan 8.190 nan 0.000 0.436 126 G N 2.766 111.563 108.800 -0.005 0.000 2.887 126 G HA2 0.706 4.666 3.960 0.000 0.000 0.277 126 G HA3 0.706 4.666 3.960 0.000 0.000 0.277 126 G C -0.019 174.875 174.900 -0.009 0.000 1.346 126 G CA -0.436 44.658 45.100 -0.009 0.000 1.058 126 G HN 0.999 nan 8.290 nan 0.000 0.535 127 A N -1.462 121.352 122.820 -0.011 0.000 2.567 127 A HA 0.484 4.804 4.320 0.000 0.000 0.240 127 A C 1.538 179.116 177.584 -0.010 0.000 1.053 127 A CA 1.601 53.633 52.037 -0.009 0.000 0.755 127 A CB -0.564 18.429 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 0.261 45.347 45.100 -0.024 0.000 0.627 128 G HN 1.245 nan 8.290 nan 0.000 0.501 129 S N 0.601 116.274 115.700 -0.045 0.000 2.593 129 S HA 0.659 5.129 4.470 0.000 0.000 0.269 129 S C 0.265 174.803 174.600 -0.104 0.000 1.334 129 S CA 0.007 58.169 58.200 -0.062 0.000 1.015 129 S CB 1.227 64.413 63.200 -0.025 0.000 0.912 129 S HN 0.457 nan 8.310 nan 0.000 0.541 130 L N 1.888 123.023 121.223 -0.147 0.000 2.346 130 L HA 0.652 4.992 4.340 0.000 0.000 0.276 130 L C -1.090 175.719 176.870 -0.102 0.000 1.006 130 L CA -0.787 53.918 54.840 -0.225 0.000 0.817 130 L CB 1.752 43.560 42.059 -0.418 0.000 1.272 130 L HN 0.323 nan 8.230 nan 0.000 0.421 131 V N 1.963 121.825 119.914 -0.086 0.000 2.577 131 V HA 0.533 4.653 4.120 0.000 0.000 0.303 131 V C 0.074 176.152 176.094 -0.027 0.000 1.042 131 V CA -0.712 61.573 62.300 -0.025 0.000 0.872 131 V CB 1.825 33.654 31.823 0.010 0.000 0.998 131 V HN 0.843 nan 8.190 nan 0.000 0.423 132 A N 5.973 128.783 122.820 -0.016 0.000 2.362 132 A HA 0.722 5.042 4.320 0.000 0.000 0.276 132 A C -0.288 177.269 177.584 -0.046 0.000 1.153 132 A CA -0.312 51.709 52.037 -0.027 0.000 0.813 132 A CB 0.112 19.108 19.000 -0.007 0.000 1.081 132 A HN 0.835 nan 8.150 nan 0.000 0.507 133 L N 3.127 124.300 121.223 -0.083 0.000 2.319 133 L HA 0.263 4.603 4.340 0.000 0.000 0.280 133 L C 1.343 178.030 176.870 -0.306 0.000 1.099 133 L CA -0.260 54.452 54.840 -0.214 0.000 0.828 133 L CB 1.069 42.936 42.059 -0.320 0.000 1.150 133 L HN 1.024 nan 8.230 nan 0.000 0.442 134 K N -0.224 120.000 120.400 -0.293 0.000 2.360 134 K HA 0.312 4.632 4.320 0.000 0.000 0.196 134 K C -0.144 176.317 176.600 -0.232 0.000 1.049 134 K CA -0.183 56.003 56.287 -0.168 0.000 1.049 134 K CB 0.796 33.261 32.500 -0.059 0.000 0.881 134 K HN 0.472 nan 8.250 nan 0.000 0.542 135 D N -0.116 119.989 120.400 -0.491 0.000 2.769 135 D HA 0.163 4.803 4.640 0.000 0.000 0.309 135 D C -1.717 174.447 176.300 -0.227 0.000 1.315 135 D CA -0.540 53.278 54.000 -0.305 0.000 0.780 135 D CB 1.243 41.993 40.800 -0.084 0.000 1.312 135 D HN 0.315 nan 8.370 nan 0.000 0.437 136 H N -1.127 117.974 119.070 0.051 0.000 3.008 136 H HA 0.686 5.242 4.556 0.000 0.000 0.354 136 H C -1.112 174.291 175.328 0.125 0.000 1.252 136 H CA -0.931 55.203 56.048 0.143 0.000 1.117 136 H CB 1.351 31.299 29.762 0.309 0.000 1.857 136 H HN 0.257 nan 8.280 nan 0.000 0.547 137 I N 2.500 123.298 120.570 0.380 0.000 2.439 137 I HA 0.104 4.274 4.170 0.000 0.000 0.285 137 I C -0.609 175.607 176.117 0.165 0.000 1.021 137 I CA -0.667 60.773 61.300 0.234 0.000 1.091 137 I CB 1.650 39.709 38.000 0.098 0.000 1.242 137 I HN 0.512 nan 8.210 nan 0.000 0.439 138 N N 3.605 122.393 118.700 0.147 0.000 2.444 138 N HA 0.249 4.989 4.740 0.000 0.000 0.271 138 N C 0.247 175.754 175.510 -0.005 0.000 1.069 138 N CA 0.306 53.369 53.050 0.022 0.000 0.965 138 N CB 1.272 39.755 38.487 -0.006 0.000 1.092 138 N HN 0.497 nan 8.380 nan 0.000 0.476 139 T N 2.535 117.068 114.554 -0.035 0.000 3.010 139 T HA 0.249 4.599 4.350 0.000 0.000 0.257 139 T C 0.530 175.146 174.700 -0.140 0.000 1.020 139 T CA -0.086 61.984 62.100 -0.050 0.000 0.938 139 T CB -0.012 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 3.182 122.658 119.600 -0.206 0.000 2.240 140 M HA 0.261 4.741 4.480 0.000 0.000 0.333 140 M C -2.122 173.966 176.300 -0.354 0.000 1.110 140 M CA -1.812 53.241 55.300 -0.413 0.000 1.173 140 M CB 0.207 32.480 32.600 -0.545 0.000 1.458 140 M HN -0.137 nan 8.290 nan 0.000 0.458 141 P HA 0.136 nan 4.420 nan 0.000 0.271 141 P C 0.288 177.493 177.300 -0.159 0.000 1.226 141 P CA 0.488 63.458 63.100 -0.217 0.000 0.765 141 P CB 0.284 31.902 31.700 -0.137 0.000 0.835 142 G N 3.219 111.970 108.800 -0.082 0.000 2.641 142 G HA2 -0.076 3.884 3.960 0.000 0.000 0.254 142 G HA3 -0.076 3.884 3.960 0.000 0.000 0.254 142 G C -0.355 174.516 174.900 -0.050 0.000 1.315 142 G CA 0.180 45.254 45.100 -0.044 0.000 0.907 142 G HN 0.953 nan 8.290 nan 0.000 0.572 143 T N -3.478 111.066 114.554 -0.016 0.000 2.843 143 T HA 0.720 5.070 4.350 0.000 0.000 0.302 143 T C -1.785 172.920 174.700 0.008 0.000 1.232 143 T CA -0.411 61.687 62.100 -0.003 0.000 1.009 143 T CB 2.218 71.098 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 1.232 178.505 177.300 -0.046 0.000 1.157 144 P CA 1.099 64.189 63.100 -0.018 0.000 0.874 144 P CB -0.102 31.581 31.700 -0.027 0.000 0.790 145 M N -1.492 118.093 119.600 -0.025 0.000 2.659 145 M HA 0.010 4.490 4.480 0.000 0.000 0.243 145 M C 0.022 176.295 176.300 -0.044 0.000 1.111 145 M CA -0.036 55.212 55.300 -0.085 0.000 1.070 145 M CB -0.964 31.596 32.600 -0.066 0.000 1.525 145 M HN -0.328 nan 8.290 nan 0.000 0.517 146 V N 1.087 120.992 119.914 -0.016 0.000 2.540 146 V HA 0.454 4.574 4.120 0.000 0.000 0.297 146 V C 1.013 177.099 176.094 -0.013 0.000 1.024 146 V CA 0.762 63.057 62.300 -0.008 0.000 1.105 146 V CB -0.493 31.331 31.823 0.003 0.000 0.938 146 V HN 0.709 nan 8.190 nan 0.000 0.482 147 G N 3.989 112.784 108.800 -0.009 0.000 2.343 147 G HA2 -0.081 3.879 3.960 0.000 0.000 0.562 147 G HA3 -0.081 3.879 3.960 0.000 0.000 0.562 147 G C -0.869 174.038 174.900 0.013 0.000 1.269 147 G CA -0.993 44.106 45.100 -0.002 0.000 1.011 147 G HN 0.669 nan 8.290 nan 0.000 0.498 148 L N 0.788 122.036 121.223 0.042 0.000 2.525 148 L HA 0.147 4.487 4.340 0.000 0.000 0.278 148 L C 1.016 177.985 176.870 0.165 0.000 1.218 148 L CA -0.278 54.630 54.840 0.113 0.000 0.878 148 L CB 0.379 42.532 42.059 0.156 0.000 1.127 148 L HN 0.659 nan 8.230 nan 0.000 0.492 149 N N 1.712 120.475 118.700 0.105 0.000 2.497 149 N HA -0.019 4.721 4.740 0.000 0.000 0.271 149 N C -0.503 174.992 175.510 -0.024 0.000 1.142 149 N CA -0.236 52.839 53.050 0.040 0.000 0.965 149 N CB 0.663 39.149 38.487 -0.002 0.000 1.077 149 N HN 0.395 nan 8.380 nan 0.000 0.462 150 D N 2.482 122.837 120.400 -0.075 0.000 2.422 150 D HA 0.076 4.716 4.640 0.000 0.000 0.227 150 D C -0.071 176.115 176.300 -0.191 0.000 1.190 150 D CA -0.268 53.525 54.000 -0.344 0.000 0.905 150 D CB 0.327 41.083 40.800 -0.073 0.000 1.034 150 D HN 0.514 nan 8.370 nan 0.000 0.507 151 D N 2.659 122.875 120.400 -0.307 0.000 2.265 151 D HA -0.153 4.487 4.640 0.000 0.000 0.208 151 D C 1.620 177.768 176.300 -0.253 0.000 0.977 151 D CA 0.631 54.505 54.000 -0.210 0.000 0.871 151 D CB 0.204 40.891 40.800 -0.189 0.000 0.925 151 D HN 0.477 nan 8.370 nan 0.000 0.485 152 R N -0.837 119.444 120.500 -0.366 0.000 2.237 152 R HA -0.029 4.311 4.340 0.000 0.000 0.219 152 R C 1.299 177.164 176.300 -0.724 0.000 1.080 152 R CA 0.672 56.444 56.100 -0.547 0.000 0.995 152 R CB 0.013 29.879 30.300 -0.724 0.000 0.875 152 R HN 0.224 nan 8.270 nan 0.000 0.462 153 F N -1.550 118.286 119.950 -0.189 0.000 2.667 153 F HA 0.361 4.888 4.527 0.000 0.000 0.288 153 F C 1.157 176.738 175.800 -0.365 0.000 1.086 153 F CA 0.245 58.126 58.000 -0.198 0.000 1.297 153 F CB 0.883 39.814 39.000 -0.114 0.000 1.059 153 F HN -0.026 nan 8.300 nan 0.000 0.624 154 G N -0.441 108.180 108.800 -0.298 0.000 2.495 154 G HA2 0.398 4.358 3.960 0.000 0.000 0.294 154 G HA3 0.398 4.358 3.960 0.000 0.000 0.294 154 G C -1.517 173.176 174.900 -0.344 0.000 1.397 154 G CA -0.865 43.823 45.100 -0.687 0.000 0.790 154 G HN -0.079 nan 8.290 nan 0.000 0.486 155 E N -0.517 119.534 120.200 -0.248 0.000 2.314 155 E HA 0.339 4.689 4.350 0.000 0.000 0.262 155 E C 1.223 177.907 176.600 0.139 0.000 1.093 155 E CA -0.794 55.604 56.400 -0.003 0.000 0.908 155 E CB 1.854 31.584 29.700 0.050 0.000 1.091 155 E HN 0.473 nan 8.360 nan 0.000 0.425 156 R N 1.010 121.522 120.500 0.021 0.000 2.094 156 R HA -0.115 4.225 4.340 0.000 0.000 0.239 156 R C -0.075 176.056 176.300 -0.281 0.000 1.137 156 R CA 1.702 57.671 56.100 -0.217 0.000 0.943 156 R CB -0.210 29.814 30.300 -0.460 0.000 0.850 156 R HN 0.391 nan 8.270 nan 0.000 0.433 157 F N -0.341 119.754 119.950 0.241 0.000 2.470 157 F HA 0.462 4.989 4.527 0.000 0.000 0.329 157 F C -0.447 175.545 175.800 0.320 0.000 1.072 157 F CA -1.038 57.080 58.000 0.196 0.000 0.989 157 F CB 1.581 40.620 39.000 0.066 0.000 1.193 157 F HN 0.043 nan 8.300 nan 0.000 0.481 158 F N -1.141 118.950 119.950 0.234 0.000 2.678 158 F HA 0.603 5.130 4.527 0.000 0.000 0.308 158 F C -0.851 175.013 175.800 0.107 0.000 1.118 158 F CA -1.220 56.864 58.000 0.139 0.000 0.959 158 F CB 1.109 40.175 39.000 0.110 0.000 1.305 158 F HN 0.387 nan 8.300 nan 0.000 0.443 159 S N 1.851 117.628 115.700 0.129 0.000 2.554 159 S HA 0.557 5.027 4.470 0.000 0.000 0.278 159 S C 0.008 174.648 174.600 0.067 0.000 1.242 159 S CA -0.721 57.499 58.200 0.034 0.000 1.051 159 S CB 0.953 64.180 63.200 0.044 0.000 0.986 159 S HN 0.797 nan 8.310 nan 0.000 0.502 160 L N 3.160 124.383 121.223 0.000 0.000 2.700 160 L HA 0.357 4.697 4.340 0.000 0.000 0.234 160 L C 1.036 177.905 176.870 -0.003 0.000 1.156 160 L CA -0.386 54.460 54.840 0.009 0.000 0.946 160 L CB -0.446 41.592 42.059 -0.035 0.000 1.216 160 L HN 0.734 nan 8.230 nan 0.000 0.493 161 A N 0.571 123.395 122.820 0.007 0.000 2.477 161 A HA 0.062 4.382 4.320 0.000 0.000 0.246 161 A C 1.074 178.666 177.584 0.014 0.000 1.078 161 A CA 0.237 52.279 52.037 0.007 0.000 0.770 161 A CB -0.187 18.816 19.000 0.006 0.000 1.011 161 A HN 0.663 nan 8.150 nan 0.000 0.494 162 N N 0.383 119.096 118.700 0.022 0.000 2.735 162 N HA -0.264 4.476 4.740 0.000 0.000 0.248 162 N C 1.030 176.548 175.510 0.013 0.000 1.083 162 N CA 0.420 53.486 53.050 0.027 0.000 0.703 162 N CB -0.731 37.761 38.487 0.009 0.000 1.005 162 N HN 0.950 nan 8.380 nan 0.000 0.550 163 A N -0.313 122.508 122.820 0.001 0.000 1.933 163 A HA -0.108 4.212 4.320 0.000 0.000 0.218 163 A C 0.576 178.004 177.584 -0.261 0.000 1.175 163 A CA 1.212 53.173 52.037 -0.127 0.000 0.628 163 A CB -0.215 18.670 19.000 -0.191 0.000 0.814 163 A HN 0.484 nan 8.150 nan 0.000 0.444 164 Y N 1.067 121.362 120.300 -0.008 0.000 2.802 164 Y HA 0.330 4.880 4.550 0.000 0.000 0.330 164 Y C -0.001 175.901 175.900 0.004 0.000 1.193 164 Y CA -1.591 56.504 58.100 -0.009 0.000 1.427 164 Y CB -0.562 37.886 38.460 -0.020 0.000 1.357 164 Y HN 0.273 nan 8.280 nan 0.000 0.501 165 D N 1.846 122.291 120.400 0.076 0.000 3.434 165 D HA -0.139 4.501 4.640 0.000 0.000 0.215 165 D C 1.210 177.550 176.300 0.066 0.000 1.157 165 D CA 0.803 54.840 54.000 0.062 0.000 0.785 165 D CB 0.827 41.688 40.800 0.103 0.000 1.164 165 D HN 0.663 nan 8.370 nan 0.000 0.580 166 A N 4.143 126.978 122.820 0.026 0.000 1.902 166 A HA -0.225 4.095 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 1.769 53.822 52.037 0.026 0.000 0.623 166 A CB -0.449 18.555 19.000 0.008 0.000 0.818 166 A HN 0.804 nan 8.150 nan 0.000 0.443 167 E N -1.054 119.113 120.200 -0.055 0.000 2.038 167 E HA -0.230 4.120 4.350 0.000 0.000 0.195 167 E C 1.807 178.425 176.600 0.031 0.000 1.000 167 E CA 1.589 57.939 56.400 -0.084 0.000 0.803 167 E CB -0.334 29.220 29.700 -0.242 0.000 0.750 167 E HN 0.787 nan 8.360 nan 0.000 0.448 168 Y N -0.029 120.341 120.300 0.116 0.000 2.333 168 Y HA -0.110 4.440 4.550 0.000 0.000 0.290 168 Y C 2.625 178.626 175.900 0.168 0.000 1.144 168 Y CA 0.665 58.902 58.100 0.228 0.000 1.228 168 Y CB 0.021 38.614 38.460 0.222 0.000 0.985 168 Y HN -0.002 nan 8.280 nan 0.000 0.542 169 R N -0.111 120.519 120.500 0.216 0.000 2.115 169 R HA -0.125 4.215 4.340 0.000 0.000 0.230 169 R C 2.465 178.840 176.300 0.127 0.000 1.111 169 R CA 0.873 57.051 56.100 0.130 0.000 0.976 169 R CB -0.332 30.018 30.300 0.083 0.000 0.870 169 R HN 0.305 nan 8.270 nan 0.000 0.445 170 A N 0.759 123.652 122.820 0.121 0.000 1.930 170 A HA -0.121 4.199 4.320 0.000 0.000 0.217 170 A C 1.924 179.584 177.584 0.127 0.000 1.175 170 A CA 1.012 53.105 52.037 0.094 0.000 0.627 170 A CB -0.229 18.810 19.000 0.064 0.000 0.815 170 A HN 0.091 nan 8.150 nan 0.000 0.443 171 L N -0.945 120.399 121.223 0.201 0.000 2.083 171 L HA -0.112 4.228 4.340 0.000 0.000 0.209 171 L C 2.312 179.345 176.870 0.272 0.000 1.083 171 L CA 1.126 56.109 54.840 0.240 0.000 0.752 171 L CB -0.913 41.351 42.059 0.341 0.000 0.899 171 L HN 0.272 nan 8.230 nan 0.000 0.433 172 L N -0.960 120.442 121.223 0.298 0.000 2.046 172 L HA -0.200 4.140 4.340 0.000 0.000 0.208 172 L C 2.614 179.565 176.870 0.135 0.000 1.077 172 L CA 1.598 56.580 54.840 0.237 0.000 0.747 172 L CB -0.937 41.208 42.059 0.142 0.000 0.896 172 L HN 0.338 nan 8.230 nan 0.000 0.432 173 Q N -0.293 119.565 119.800 0.097 0.000 2.096 173 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 173 Q C 2.211 178.219 176.000 0.014 0.000 0.982 173 Q CA 1.406 57.235 55.803 0.043 0.000 0.850 173 Q CB -0.235 28.526 28.738 0.039 0.000 0.901 173 Q HN 0.539 nan 8.270 nan 0.000 0.422 174 K N 0.002 120.427 120.400 0.041 0.000 2.002 174 K HA -0.094 4.226 4.320 0.000 0.000 0.209 174 K C 2.230 178.829 176.600 -0.003 0.000 1.048 174 K CA 1.421 57.720 56.287 0.021 0.000 0.930 174 K CB -0.332 32.194 32.500 0.043 0.000 0.714 174 K HN 0.023 nan 8.250 nan 0.000 0.438 175 V N 1.739 121.675 119.914 0.037 0.000 2.324 175 V HA -0.285 3.835 4.120 0.000 0.000 0.250 175 V C 2.459 178.473 176.094 -0.133 0.000 1.060 175 V CA 2.098 64.410 62.300 0.020 0.000 1.042 175 V CB -0.833 31.072 31.823 0.137 0.000 0.650 175 V HN 0.380 nan 8.190 nan 0.000 0.450 176 A N -0.586 122.103 122.820 -0.219 0.000 1.972 176 A HA -0.228 4.092 4.320 0.000 0.000 0.219 176 A C 2.303 179.598 177.584 -0.482 0.000 1.169 176 A CA 1.902 53.562 52.037 -0.627 0.000 0.635 176 A CB -0.403 18.324 19.000 -0.456 0.000 0.810 176 A HN 0.555 nan 8.150 nan 0.000 0.446 177 K N -0.166 120.098 120.400 -0.226 0.000 2.026 177 K HA -0.116 4.204 4.320 0.000 0.000 0.208 177 K C 1.438 177.953 176.600 -0.143 0.000 1.048 177 K CA 1.419 57.618 56.287 -0.148 0.000 0.929 177 K CB -0.170 32.286 32.500 -0.072 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 0.109 176.665 176.600 -0.074 0.000 1.163 178 E CA 0.662 57.020 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 0.388 nan 8.360 nan 0.000 0.537 179 E N -1.795 118.328 120.200 -0.129 0.000 2.642 179 E HA 0.133 4.483 4.350 0.000 0.000 0.206 179 E C 0.436 177.024 176.600 -0.019 0.000 0.939 179 E CA 0.188 56.557 56.400 -0.052 0.000 1.372 179 E CB 1.387 31.075 29.700 -0.021 0.000 1.334 179 E HN 0.148 nan 8.360 nan 0.000 0.709 180 G N 2.328 111.068 108.800 -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 0.230 45.317 45.100 -0.021 0.000 1.012 180 G HN 0.239 nan 8.290 nan 0.000 0.511 181 F N -1.718 118.244 119.950 0.020 0.000 2.641 181 F HA 0.829 5.356 4.527 0.000 0.000 0.308 181 F C -2.818 172.987 175.800 0.009 0.000 1.105 181 F CA -3.551 54.457 58.000 0.013 0.000 0.964 181 F CB 0.329 39.336 39.000 0.012 0.000 1.294 181 F HN 0.052 nan 8.300 nan 0.000 0.442 182 P HA 0.372 nan 4.420 nan 0.000 0.269 182 P C -1.170 176.294 177.300 0.275 0.000 1.209 182 P CA -0.144 63.063 63.100 0.178 0.000 0.776 182 P CB 0.960 32.729 31.700 0.116 0.000 0.876 183 L N 2.245 123.558 121.223 0.151 0.000 2.514 183 L HA 0.294 4.634 4.340 0.000 0.000 0.257 183 L C -0.037 176.877 176.870 0.074 0.000 1.101 183 L CA -0.255 54.679 54.840 0.157 0.000 0.911 183 L CB 0.532 42.694 42.059 0.171 0.000 1.162 183 L HN 0.388 nan 8.230 nan 0.000 0.477 184 T N 1.479 116.066 114.554 0.055 0.000 2.900 184 T HA 0.279 4.629 4.350 0.000 0.000 0.307 184 T C 0.040 174.752 174.700 0.019 0.000 1.065 184 T CA 0.028 62.146 62.100 0.030 0.000 1.105 184 T CB 0.441 69.323 68.868 0.023 0.000 0.979 184 T HN 0.656 nan 8.240 nan 0.000 0.544 185 E N 1.435 121.642 120.200 0.010 0.000 2.183 185 E HA 0.601 4.951 4.350 0.000 0.000 0.271 185 E C -0.025 176.570 176.600 -0.009 0.000 0.919 185 E CA -1.032 55.367 56.400 -0.002 0.000 0.781 185 E CB 1.889 31.588 29.700 -0.001 0.000 1.140 185 E HN 0.901 nan 8.360 nan 0.000 0.402 186 G N 0.609 109.397 108.800 -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 -1.258 173.621 174.900 -0.036 0.000 1.416 186 G CA -0.489 44.601 45.100 -0.016 0.000 0.829 186 G HN 0.308 nan 8.290 nan 0.000 0.480 187 V N 0.841 120.747 119.914 -0.013 0.000 2.383 187 V HA 0.420 4.540 4.120 0.000 0.000 0.275 187 V C -0.617 175.515 176.094 0.063 0.000 1.036 187 V CA -0.465 61.833 62.300 -0.003 0.000 0.889 187 V CB 0.985 32.807 31.823 -0.001 0.000 0.985 187 V HN 0.575 nan 8.190 nan 0.000 0.459 188 F N 6.366 126.277 119.950 -0.064 0.000 2.404 188 F HA 0.638 5.165 4.527 0.000 0.000 0.345 188 F C -0.029 175.804 175.800 0.054 0.000 1.110 188 F CA -0.397 57.602 58.000 -0.003 0.000 1.130 188 F CB 1.543 40.539 39.000 -0.007 0.000 1.129 188 F HN 0.352 nan 8.300 nan 0.000 0.500 189 V N 6.246 125.828 119.914 -0.553 0.000 2.444 189 V HA 0.569 4.689 4.120 0.000 0.000 0.294 189 V C -0.540 175.211 176.094 -0.572 0.000 1.022 189 V CA -0.155 61.948 62.300 -0.329 0.000 0.850 189 V CB 1.106 32.833 31.823 -0.159 0.000 0.992 189 V HN 0.956 nan 8.190 nan 0.000 0.426 190 S N 5.841 121.420 115.700 -0.202 0.000 2.580 190 S HA 0.566 5.036 4.470 0.000 0.000 0.274 190 S C -0.786 173.849 174.600 0.059 0.000 1.329 190 S CA -0.246 57.949 58.200 -0.008 0.000 1.036 190 S CB 0.921 64.210 63.200 0.148 0.000 0.919 190 S HN 1.229 nan 8.310 nan 0.000 0.515 191 Y N 3.275 123.556 120.300 -0.031 0.000 2.442 191 Y HA 0.449 4.999 4.550 0.000 0.000 0.344 191 Y C -2.123 173.808 175.900 0.051 0.000 0.976 191 Y CA -2.183 55.909 58.100 -0.013 0.000 1.040 191 Y CB 2.141 40.595 38.460 -0.010 0.000 1.228 191 Y HN 0.503 nan 8.280 nan 0.000 0.451 192 P HA 0.014 nan 4.420 nan 0.000 0.215 192 P C 0.574 177.934 177.300 0.101 0.000 1.153 192 P CA 2.194 65.224 63.100 -0.118 0.000 0.853 192 P CB 0.318 31.892 31.700 -0.210 0.000 0.788 193 G N 0.756 109.476 108.800 -0.134 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 -1.763 173.135 174.900 -0.003 0.000 1.331 193 G CA 0.251 45.365 45.100 0.024 0.000 0.890 193 G HN 0.210 nan 8.290 nan 0.000 0.572 194 P HA 0.026 nan 4.420 nan 0.000 0.236 194 P C 0.679 177.748 177.300 -0.385 0.000 1.177 194 P CA 0.855 63.707 63.100 -0.413 0.000 0.773 194 P CB -0.356 31.027 31.700 -0.528 0.000 0.878 195 N N 0.504 119.096 118.700 -0.180 0.000 2.415 195 N HA -0.016 4.724 4.740 0.000 0.000 0.248 195 N C -0.211 175.238 175.510 -0.102 0.000 1.271 195 N CA -0.118 52.861 53.050 -0.119 0.000 0.913 195 N CB 0.402 38.908 38.487 0.030 0.000 1.129 195 N HN -0.151 nan 8.380 nan 0.000 0.444 196 F N 0.205 120.202 119.950 0.078 0.000 2.375 196 F HA 0.163 4.690 4.527 0.000 0.000 0.313 196 F C 1.044 176.837 175.800 -0.012 0.000 1.176 196 F CA -0.366 57.656 58.000 0.036 0.000 1.142 196 F CB 0.302 39.288 39.000 -0.023 0.000 1.275 196 F HN 0.421 nan 8.300 nan 0.000 0.544 197 E N -0.300 119.858 120.200 -0.069 0.000 2.383 197 E HA 0.236 4.586 4.350 0.000 0.000 0.264 197 E C -0.023 176.524 176.600 -0.088 0.000 1.050 197 E CA -0.320 55.862 56.400 -0.363 0.000 0.896 197 E CB 0.286 29.611 29.700 -0.624 0.000 0.982 197 E HN 0.547 nan 8.360 nan 0.000 0.424 198 T N -1.247 113.283 114.554 -0.041 0.000 2.828 198 T HA 0.410 4.760 4.350 0.000 0.000 0.290 198 T C 1.141 175.818 174.700 -0.039 0.000 1.019 198 T CA -0.324 61.773 62.100 -0.004 0.000 1.031 198 T CB 1.362 70.245 68.868 0.025 0.000 1.001 198 T HN 0.420 nan 8.240 nan 0.000 0.531 199 A N 1.079 123.883 122.820 -0.027 0.000 1.933 199 A HA 0.213 4.533 4.320 0.000 0.000 0.218 199 A C 2.614 180.179 177.584 -0.031 0.000 1.175 199 A CA 1.611 53.627 52.037 -0.035 0.000 0.628 199 A CB -1.483 17.502 19.000 -0.026 0.000 0.814 199 A HN 1.208 nan 8.150 nan 0.000 0.444 200 A N -0.172 122.638 122.820 -0.017 0.000 1.930 200 A HA -0.154 4.166 4.320 0.000 0.000 0.217 200 A C 1.896 179.472 177.584 -0.013 0.000 1.175 200 A CA 1.589 53.620 52.037 -0.010 0.000 0.627 200 A CB -0.499 18.502 19.000 0.002 0.000 0.815 200 A HN 0.625 nan 8.150 nan 0.000 0.443 201 E N -0.415 119.776 120.200 -0.015 0.000 2.110 201 E HA -0.164 4.186 4.350 0.000 0.000 0.193 201 E C 1.791 178.357 176.600 -0.056 0.000 0.988 201 E CA 1.041 57.431 56.400 -0.016 0.000 0.804 201 E CB -0.188 29.505 29.700 -0.012 0.000 0.745 201 E HN 0.505 nan 8.360 nan 0.000 0.458 202 I N 0.774 121.295 120.570 -0.080 0.000 2.252 202 I HA -0.209 3.961 4.170 0.000 0.000 0.245 202 I C 2.306 178.390 176.117 -0.056 0.000 1.102 202 I CA 1.295 62.543 61.300 -0.087 0.000 1.385 202 I CB -0.796 37.152 38.000 -0.088 0.000 1.064 202 I HN 0.053 nan 8.210 nan 0.000 0.414 203 R N -0.036 120.440 120.500 -0.040 0.000 2.096 203 R HA -0.166 4.174 4.340 0.000 0.000 0.235 203 R C 2.297 178.583 176.300 -0.023 0.000 1.127 203 R CA 1.245 57.328 56.100 -0.028 0.000 0.968 203 R CB -0.292 29.996 30.300 -0.020 0.000 0.861 203 R HN 0.273 nan 8.270 nan 0.000 0.440 204 M N 0.198 119.786 119.600 -0.019 0.000 2.117 204 M HA -0.203 4.277 4.480 0.000 0.000 0.262 204 M C 1.756 178.047 176.300 -0.015 0.000 1.065 204 M CA 1.858 57.152 55.300 -0.010 0.000 1.114 204 M CB -0.202 32.399 32.600 0.001 0.000 1.361 204 M HN 0.202 nan 8.290 nan 0.000 0.408 205 M N -0.054 119.529 119.600 -0.028 0.000 2.229 205 M HA -0.213 4.267 4.480 0.000 0.000 0.264 205 M C 2.112 178.392 176.300 -0.034 0.000 1.063 205 M CA 1.653 56.932 55.300 -0.036 0.000 1.114 205 M CB -0.330 32.232 32.600 -0.064 0.000 1.387 205 M HN 0.375 nan 8.290 nan 0.000 0.420 206 Q N 0.428 120.208 119.800 -0.033 0.000 2.016 206 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 206 Q C 2.039 178.028 176.000 -0.018 0.000 0.978 206 Q CA 1.416 57.203 55.803 -0.027 0.000 0.833 206 Q CB -0.207 28.515 28.738 -0.026 0.000 0.895 206 Q HN 0.515 nan 8.270 nan 0.000 0.427 207 I N 0.232 120.793 120.570 -0.015 0.000 2.264 207 I HA -0.278 3.892 4.170 0.000 0.000 0.248 207 I C 1.960 178.072 176.117 -0.008 0.000 1.111 207 I CA 0.787 62.081 61.300 -0.010 0.000 1.382 207 I CB -0.113 37.883 38.000 -0.008 0.000 1.060 207 I HN 0.210 nan 8.210 nan 0.000 0.418 208 I N 0.371 120.936 120.570 -0.008 0.000 2.830 208 I HA -0.088 4.082 4.170 0.000 0.000 0.263 208 I C 1.669 177.784 176.117 -0.004 0.000 1.230 208 I CA 1.182 62.479 61.300 -0.004 0.000 1.480 208 I CB -0.447 37.552 38.000 -0.002 0.000 1.095 208 I HN 0.398 nan 8.210 nan 0.000 0.455 209 G N -0.799 107.995 108.800 -0.009 0.000 2.175 209 G HA2 -0.127 3.833 3.960 0.000 0.000 0.182 209 G HA3 -0.127 3.833 3.960 0.000 0.000 0.182 209 G C 0.729 175.622 174.900 -0.012 0.000 1.003 209 G CA -0.244 44.851 45.100 -0.008 0.000 0.666 209 G HN 0.723 nan 8.290 nan 0.000 0.506 210 G N -0.697 108.090 108.800 -0.021 0.000 2.507 210 G HA2 0.507 4.467 3.960 0.000 0.000 0.271 210 G HA3 0.507 4.467 3.960 0.000 0.000 0.271 210 G C 0.292 175.173 174.900 -0.032 0.000 1.189 210 G CA 0.464 45.545 45.100 -0.032 0.000 0.859 210 G HN 0.072 nan 8.290 nan 0.000 0.542 211 D N -0.947 119.436 120.400 -0.029 0.000 2.457 211 D HA 0.104 4.744 4.640 0.000 0.000 0.254 211 D C 0.404 176.692 176.300 -0.019 0.000 1.097 211 D CA 0.495 54.485 54.000 -0.018 0.000 0.870 211 D CB 1.309 42.107 40.800 -0.004 0.000 1.253 211 D HN 0.158 nan 8.370 nan 0.000 0.500 212 V N 1.114 121.011 119.914 -0.028 0.000 2.962 212 V HA 0.503 4.623 4.120 0.000 0.000 0.313 212 V C -0.718 175.246 176.094 -0.216 0.000 1.099 212 V CA -0.966 61.320 62.300 -0.023 0.000 0.971 212 V CB 3.208 35.115 31.823 0.140 0.000 1.028 212 V HN -0.148 nan 8.190 nan 0.000 0.430 213 V N 2.183 121.968 119.914 -0.215 0.000 2.709 213 V HA 1.032 5.152 4.120 0.000 0.000 0.308 213 V C -0.006 175.955 176.094 -0.221 0.000 1.062 213 V CA 0.646 62.724 62.300 -0.371 0.000 0.901 213 V CB 1.613 33.307 31.823 -0.214 0.000 1.003 213 V HN 1.186 nan 8.190 nan 0.000 0.425 214 G N 4.391 112.999 108.800 -0.319 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 -0.565 174.550 174.900 0.359 0.000 1.415 214 G CA -0.604 44.645 45.100 0.248 0.000 0.785 214 G HN 0.673 nan 8.290 nan 0.000 0.483 215 M N 0.886 120.757 119.600 0.451 0.000 2.404 215 M HA 0.265 4.745 4.480 0.000 0.000 0.271 215 M C 0.869 177.432 176.300 0.438 0.000 1.128 215 M CA -0.061 55.501 55.300 0.436 0.000 0.982 215 M CB 0.451 33.334 32.600 0.472 0.000 1.445 215 M HN 0.568 nan 8.290 nan 0.000 0.495 216 S N -2.159 113.806 115.700 0.442 0.000 3.952 216 S HA 0.683 5.153 4.470 0.000 0.000 0.293 216 S C 0.912 175.582 174.600 0.118 0.000 1.090 216 S CA -0.175 58.166 58.200 0.235 0.000 1.264 216 S CB 1.555 64.847 63.200 0.153 0.000 1.393 216 S HN -0.000 nan 8.310 nan 0.000 0.757 217 V N -0.665 119.218 119.914 -0.052 0.000 0.588 217 V HA -0.355 3.765 4.120 0.000 0.000 0.092 217 V C 2.000 178.040 176.094 -0.090 0.000 1.830 217 V CA 1.892 64.086 62.300 -0.176 0.000 3.401 217 V CB -2.410 29.022 31.823 -0.651 0.000 0.689 217 V HN 0.756 nan 8.190 nan 0.000 0.712 218 V N 1.429 121.308 119.914 -0.058 0.000 2.278 218 V HA -0.242 3.878 4.120 0.000 0.000 0.251 218 V C 0.284 176.339 176.094 -0.065 0.000 1.062 218 V CA 3.388 65.608 62.300 -0.133 0.000 1.038 218 V CB -1.671 30.041 31.823 -0.185 0.000 0.646 218 V HN 0.558 nan 8.190 nan 0.000 0.447 219 P HA -0.121 nan 4.420 nan 0.000 0.214 219 P C 1.549 178.821 177.300 -0.047 0.000 1.162 219 P CA 1.364 64.443 63.100 -0.036 0.000 0.879 219 P CB -0.006 31.674 31.700 -0.034 0.000 0.786 220 E N -0.643 119.520 120.200 -0.061 0.000 2.038 220 E HA -0.135 4.215 4.350 0.000 0.000 0.195 220 E C 2.035 178.610 176.600 -0.041 0.000 1.000 220 E CA 1.156 57.517 56.400 -0.064 0.000 0.803 220 E CB -1.382 28.286 29.700 -0.053 0.000 0.750 220 E HN -0.008 nan 8.360 nan 0.000 0.448 221 V N 1.041 120.938 119.914 -0.029 0.000 2.295 221 V HA -0.257 3.863 4.120 0.000 0.000 0.246 221 V C 2.230 178.345 176.094 0.034 0.000 1.049 221 V CA 1.697 63.977 62.300 -0.034 0.000 1.024 221 V CB -0.481 31.322 31.823 -0.032 0.000 0.648 221 V HN 0.264 nan 8.190 nan 0.000 0.447 222 I N 0.020 120.656 120.570 0.110 0.000 2.208 222 I HA -0.237 3.933 4.170 0.000 0.000 0.245 222 I C 2.575 178.784 176.117 0.152 0.000 1.097 222 I CA 1.644 63.076 61.300 0.220 0.000 1.363 222 I CB -0.407 37.727 38.000 0.224 0.000 1.051 222 I HN 0.268 nan 8.210 nan 0.000 0.413 223 S N 0.626 116.342 115.700 0.027 0.000 2.382 223 S HA -0.158 4.312 4.470 0.000 0.000 0.228 223 S C 2.207 176.764 174.600 -0.072 0.000 1.027 223 S CA 1.318 59.480 58.200 -0.063 0.000 0.991 223 S CB -0.282 62.845 63.200 -0.123 0.000 0.823 223 S HN 0.556 nan 8.310 nan 0.000 0.469 224 A N 2.167 124.959 122.820 -0.046 0.000 1.873 224 A HA -0.070 4.250 4.320 0.000 0.000 0.215 224 A C 2.144 179.696 177.584 -0.052 0.000 1.186 224 A CA 0.981 52.991 52.037 -0.045 0.000 0.616 224 A CB -0.368 18.610 19.000 -0.036 0.000 0.823 224 A HN 0.235 nan 8.150 nan 0.000 0.442 225 R N -0.438 120.052 120.500 -0.016 0.000 2.091 225 R HA -0.148 4.192 4.340 0.000 0.000 0.238 225 R C 2.107 178.317 176.300 -0.149 0.000 1.136 225 R CA 1.582 57.690 56.100 0.013 0.000 0.959 225 R CB -1.408 29.001 30.300 0.181 0.000 0.856 225 R HN 0.853 nan 8.270 nan 0.000 0.437 226 H N 0.658 119.389 119.070 -0.566 0.000 2.352 226 H HA -0.130 4.426 4.556 0.000 0.000 0.299 226 H C 1.067 176.110 175.328 -0.476 0.000 1.097 226 H CA 1.958 57.342 56.048 -1.107 0.000 1.311 226 H CB 0.187 29.265 29.762 -1.139 0.000 1.377 226 H HN 0.346 nan 8.280 nan 0.000 0.504 227 C N 0.872 119.984 119.300 -0.314 0.000 2.525 227 C HA 0.241 4.702 4.460 0.000 0.000 0.313 227 C C 0.343 175.260 174.990 -0.123 0.000 1.311 227 C CA -0.018 58.880 59.018 -0.200 0.000 1.725 227 C CB -1.482 26.250 27.740 -0.013 0.000 1.926 227 C HN 0.585 nan 8.230 nan 0.000 0.595 228 D N 0.304 120.621 120.400 -0.139 0.000 2.697 228 D HA -0.190 4.450 4.640 0.000 0.000 0.238 228 D C -0.451 175.832 176.300 -0.028 0.000 1.152 228 D CA 0.632 54.590 54.000 -0.070 0.000 0.666 228 D CB -1.061 39.698 40.800 -0.068 0.000 1.037 228 D HN 0.762 nan 8.370 nan 0.000 0.423 229 L N 1.071 122.281 121.223 -0.022 0.000 2.333 229 L HA 0.388 4.728 4.340 0.000 0.000 0.280 229 L C 0.513 177.385 176.870 0.003 0.000 1.004 229 L CA -0.916 53.926 54.840 0.003 0.000 0.820 229 L CB 1.071 43.137 42.059 0.012 0.000 1.247 229 L HN -0.027 nan 8.230 nan 0.000 0.416 230 K N 2.598 123.020 120.400 0.038 0.000 2.295 230 K HA 0.384 4.704 4.320 0.000 0.000 0.270 230 K C -0.853 175.754 176.600 0.012 0.000 1.011 230 K CA -0.346 55.983 56.287 0.070 0.000 0.953 230 K CB 1.576 34.215 32.500 0.231 0.000 0.956 230 K HN 0.327 nan 8.250 nan 0.000 0.477 231 V N 2.313 122.209 119.914 -0.029 0.000 2.864 231 V HA 0.465 4.585 4.120 0.000 0.000 0.314 231 V C -0.776 175.233 176.094 -0.142 0.000 1.073 231 V CA -0.845 61.371 62.300 -0.140 0.000 0.956 231 V CB 2.209 33.874 31.823 -0.263 0.000 1.023 231 V HN 0.436 nan 8.190 nan 0.000 0.435 232 V N 2.373 122.119 119.914 -0.280 0.000 2.711 232 V HA 0.877 4.997 4.120 0.000 0.000 0.304 232 V C -0.359 175.433 176.094 -0.504 0.000 1.097 232 V CA -0.360 61.684 62.300 -0.427 0.000 0.906 232 V CB 1.795 33.114 31.823 -0.840 0.000 1.015 232 V HN 1.090 nan 8.190 nan 0.000 0.427 233 A N 4.166 126.832 122.820 -0.257 0.000 2.422 233 A HA 0.969 5.289 4.320 0.000 0.000 0.302 233 A C -1.433 176.100 177.584 -0.084 0.000 1.041 233 A CA -0.620 51.342 52.037 -0.125 0.000 0.708 233 A CB 2.184 21.247 19.000 0.105 0.000 1.257 233 A HN 0.820 nan 8.150 nan 0.000 0.414 234 V N 1.496 121.448 119.914 0.062 0.000 2.623 234 V HA 0.520 4.640 4.120 0.000 0.000 0.304 234 V C -0.024 176.184 176.094 0.191 0.000 1.054 234 V CA -0.532 61.831 62.300 0.103 0.000 0.882 234 V CB 1.931 33.852 31.823 0.163 0.000 1.002 234 V HN 0.883 nan 8.190 nan 0.000 0.424 235 S N 2.984 118.731 115.700 0.079 0.000 2.525 235 S HA 0.756 5.226 4.470 0.000 0.000 0.290 235 S C 0.206 174.852 174.600 0.076 0.000 1.152 235 S CA -0.376 57.914 58.200 0.150 0.000 1.072 235 S CB 1.679 64.983 63.200 0.173 0.000 1.027 235 S HN 1.062 nan 8.310 nan 0.000 0.500 236 A N 3.723 126.666 122.820 0.204 0.000 2.260 236 A HA 0.503 4.823 4.320 0.000 0.000 0.312 236 A C -0.010 177.641 177.584 0.112 0.000 1.321 236 A CA -0.621 51.502 52.037 0.142 0.000 0.928 236 A CB -0.124 19.071 19.000 0.326 0.000 1.158 236 A HN 0.709 nan 8.150 nan 0.000 0.542 237 I N 4.057 124.656 120.570 0.049 0.000 2.505 237 I HA 0.018 4.188 4.170 0.000 0.000 0.287 237 I C 1.625 177.768 176.117 0.044 0.000 1.104 237 I CA 0.731 62.060 61.300 0.048 0.000 1.387 237 I CB 0.040 38.051 38.000 0.018 0.000 1.404 237 I HN 0.784 nan 8.210 nan 0.000 0.528 238 T N 2.561 117.148 114.554 0.054 0.000 3.060 238 T HA 0.147 4.497 4.350 0.000 0.000 0.249 238 T C 0.518 175.218 174.700 -0.001 0.000 1.079 238 T CA -0.197 61.925 62.100 0.036 0.000 1.013 238 T CB 0.070 68.973 68.868 0.057 0.000 0.975 238 T HN 0.736 nan 8.240 nan 0.000 0.518 264 N N 0.164 118.831 118.700 -0.055 0.000 2.120 264 N HA -0.070 4.670 4.740 0.000 0.000 0.188 264 N C 1.367 176.810 175.510 -0.113 0.000 1.024 264 N CA 1.180 54.088 53.050 -0.236 0.000 0.852 264 N CB -0.271 37.757 38.487 -0.765 0.000 1.003 264 N HN 0.151 nan 8.380 nan 0.000 0.424 265 F N 1.857 121.699 119.950 -0.180 0.000 2.102 265 F HA 0.004 4.531 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 -0.074 0.000 1.239 265 F CB -0.617 38.350 39.000 -0.054 0.000 0.991 265 F HN -0.048 nan 8.300 nan 0.000 0.474 266 I N -0.085 120.593 120.570 0.180 0.000 2.208 266 I HA -0.389 3.781 4.170 0.000 0.000 0.245 266 I C 1.911 178.097 176.117 0.114 0.000 1.097 266 I CA 1.899 63.238 61.300 0.065 0.000 1.363 266 I CB -0.688 37.319 38.000 0.012 0.000 1.051 266 I HN 0.206 nan 8.210 nan 0.000 0.413 267 N N 0.557 119.357 118.700 0.167 0.000 2.188 267 N HA -0.184 4.556 4.740 0.000 0.000 0.184 267 N C 1.830 177.500 175.510 0.266 0.000 1.018 267 N CA 0.700 53.871 53.050 0.201 0.000 0.858 267 N CB -0.076 38.556 38.487 0.242 0.000 0.989 267 N HN 0.181 nan 8.380 nan 0.000 0.426 268 L N 1.295 122.743 121.223 0.375 0.000 2.017 268 L HA -0.065 4.275 4.340 0.000 0.000 0.208 268 L C 1.799 178.878 176.870 0.348 0.000 1.073 268 L CA 1.449 56.544 54.840 0.425 0.000 0.745 268 L CB -0.376 42.005 42.059 0.536 0.000 0.894 268 L HN 0.169 nan 8.230 nan 0.000 0.432 269 I N -1.310 119.419 120.570 0.266 0.000 2.142 269 I HA -0.377 3.793 4.170 0.000 0.000 0.240 269 I C 2.512 178.729 176.117 0.167 0.000 1.078 269 I CA 1.525 62.895 61.300 0.116 0.000 1.343 269 I CB -0.477 37.434 38.000 -0.148 0.000 1.046 269 I HN 0.379 nan 8.210 nan 0.000 0.405 270 C N 0.776 120.140 119.300 0.106 0.000 2.425 270 C HA -0.094 4.366 4.460 0.000 0.000 0.277 270 C C 2.921 177.992 174.990 0.135 0.000 1.280 270 C CA 1.057 60.130 59.018 0.092 0.000 1.744 270 C CB -1.720 26.051 27.740 0.052 0.000 1.989 270 C HN 0.693 nan 8.230 nan 0.000 0.491 271 G N -0.637 108.266 108.800 0.172 0.000 2.408 271 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 271 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 271 G C 1.391 176.407 174.900 0.194 0.000 1.150 271 G CA 0.620 45.815 45.100 0.158 0.000 0.776 271 G HN 0.496 nan 8.290 nan 0.000 0.542 272 F N 0.788 120.825 119.950 0.145 0.000 2.134 272 F HA 0.006 4.533 4.527 0.000 0.000 0.299 272 F C 2.274 178.158 175.800 0.140 0.000 1.097 272 F CA 0.803 58.908 58.000 0.175 0.000 1.264 272 F CB -0.162 39.013 39.000 0.292 0.000 1.001 272 F HN 0.031 nan 8.300 nan 0.000 0.479 273 L N 1.031 122.366 121.223 0.188 0.000 2.012 273 L HA -0.192 4.148 4.340 0.000 0.000 0.210 273 L C 2.669 179.525 176.870 -0.023 0.000 1.073 273 L CA 1.852 56.733 54.840 0.069 0.000 0.748 273 L CB -1.369 40.783 42.059 0.156 0.000 0.891 273 L HN 0.210 nan 8.230 nan 0.000 0.431 274 R N -0.125 120.385 120.500 0.016 0.000 2.091 274 R HA -0.193 4.147 4.340 0.000 0.000 0.238 274 R C 2.073 178.352 176.300 -0.035 0.000 1.136 274 R CA 1.631 57.733 56.100 0.004 0.000 0.959 274 R CB -0.076 30.241 30.300 0.029 0.000 0.856 274 R HN 0.289 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 1.684 178.203 176.600 -0.135 0.000 1.041 275 K CA 0.574 56.811 56.287 -0.084 0.000 0.970 275 K CB 0.142 32.605 32.500 -0.061 0.000 0.773 275 K HN 0.335 nan 8.250 nan 0.000 0.479 276 I N 0.244 120.686 120.570 -0.213 0.000 4.057 276 I HA 0.086 4.256 4.170 0.000 0.000 0.334 276 I C 0.540 176.604 176.117 -0.088 0.000 1.308 276 I CA -0.132 61.055 61.300 -0.189 0.000 1.125 276 I CB 0.159 37.946 38.000 -0.356 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 -0.018 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