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 1xg4_1_D DATA FIRST_RESID 3 DATA SEQUENCE LHSPGKAFRA ALTKENPLQI VGTINANHAL LAQRAGYQAI YLSGGGVAAG DATA SEQUENCE SLGLPDLGIS TLDDVLTDIR RITDVCSLPL LVDADIGFGS SAFNVARTVK DATA SEQUENCE SMIKAGAAGL HIEDQVGAKR SGHRPNKAIV SKEEMVDRIR AAVDAKTDPD DATA SEQUENCE FVIMARTDAL AVEGLDAAIE RAQAYVEAGA EMLFPEAITE LAMYRQFADA DATA SEQUENCE VQVPILANIT EFGATPLFTT DELRSAHVAM ALYPLSAFRA MNRAAEHVYN DATA SEQUENCE VLRQEGTQKS VIDTMQTRNE LYESINYYQY EEK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.930 176.870 0.101 0.000 1.165 3 L CA 0.000 54.884 54.840 0.073 0.000 0.813 3 L CB 0.000 42.090 42.059 0.051 0.000 0.961 4 H N 2.313 121.401 119.070 0.030 0.000 2.610 4 H HA 0.357 4.912 4.556 -0.001 0.000 0.336 4 H C -0.981 174.376 175.328 0.050 0.000 1.087 4 H CA 0.209 56.281 56.048 0.039 0.000 1.405 4 H CB 1.925 31.711 29.762 0.039 0.000 1.460 4 H HN 0.546 nan 8.280 nan 0.000 0.538 5 S N 5.579 120.969 115.700 -0.517 0.000 2.438 5 S HA 0.286 4.756 4.470 -0.001 0.000 0.316 5 S C -1.859 172.419 174.600 -0.536 0.000 1.084 5 S CA -1.554 56.432 58.200 -0.357 0.000 1.107 5 S CB 1.413 64.534 63.200 -0.131 0.000 0.981 5 S HN 0.585 nan 8.310 nan 0.000 0.466 6 P HA 0.021 nan 4.420 nan 0.000 0.217 6 P C 1.572 178.913 177.300 0.070 0.000 1.150 6 P CA 1.068 64.174 63.100 0.010 0.000 0.832 6 P CB -0.062 31.738 31.700 0.166 0.000 0.787 7 G N 0.066 108.916 108.800 0.083 0.000 2.422 7 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.218 7 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.218 7 G C 1.606 176.572 174.900 0.109 0.000 1.146 7 G CA 0.759 45.919 45.100 0.100 0.000 0.769 7 G HN 0.261 nan 8.290 nan 0.000 0.547 8 K N 0.484 120.905 120.400 0.035 0.000 2.097 8 K HA 0.055 4.374 4.320 -0.001 0.000 0.206 8 K C 2.755 179.381 176.600 0.043 0.000 1.049 8 K CA 1.162 57.463 56.287 0.024 0.000 0.933 8 K CB -0.253 32.231 32.500 -0.026 0.000 0.717 8 K HN 0.218 nan 8.250 nan 0.000 0.442 9 A N 0.433 123.279 122.820 0.042 0.000 1.930 9 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 9 A C 1.933 179.595 177.584 0.129 0.000 1.175 9 A CA 1.064 53.161 52.037 0.100 0.000 0.627 9 A CB -0.679 18.430 19.000 0.182 0.000 0.815 9 A HN 0.488 nan 8.150 nan 0.000 0.443 10 F N 0.749 120.712 119.950 0.023 0.000 2.113 10 F HA -0.131 4.395 4.527 -0.001 0.000 0.297 10 F C 2.368 178.172 175.800 0.006 0.000 1.103 10 F CA 1.805 59.816 58.000 0.019 0.000 1.248 10 F CB -0.222 38.778 39.000 -0.000 0.000 0.999 10 F HN 0.110 nan 8.300 nan 0.000 0.475 11 R N 0.076 120.628 120.500 0.086 0.000 2.096 11 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 11 R C 2.421 178.675 176.300 -0.077 0.000 1.127 11 R CA 1.226 57.319 56.100 -0.012 0.000 0.968 11 R CB -0.818 29.517 30.300 0.058 0.000 0.861 11 R HN 0.388 nan 8.270 nan 0.000 0.440 12 A N 1.154 123.950 122.820 -0.040 0.000 1.930 12 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 12 A C 2.355 179.893 177.584 -0.077 0.000 1.175 12 A CA 1.452 53.466 52.037 -0.039 0.000 0.627 12 A CB -0.549 18.451 19.000 -0.001 0.000 0.815 12 A HN 0.378 nan 8.150 nan 0.000 0.443 13 A N -0.248 122.501 122.820 -0.118 0.000 1.933 13 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 13 A C 2.145 179.612 177.584 -0.195 0.000 1.175 13 A CA 1.422 53.373 52.037 -0.144 0.000 0.628 13 A CB -0.557 18.340 19.000 -0.172 0.000 0.814 13 A HN 0.475 nan 8.150 nan 0.000 0.444 14 L N -0.177 120.877 121.223 -0.282 0.000 2.046 14 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 14 L C 2.981 179.768 176.870 -0.138 0.000 1.077 14 L CA 1.891 56.586 54.840 -0.242 0.000 0.747 14 L CB -0.645 41.259 42.059 -0.259 0.000 0.896 14 L HN 0.671 nan 8.230 nan 0.000 0.432 15 T N -3.281 111.209 114.554 -0.106 0.000 3.072 15 T HA -0.190 4.159 4.350 -0.001 0.000 0.266 15 T C 1.651 176.315 174.700 -0.060 0.000 1.127 15 T CA 0.872 62.930 62.100 -0.071 0.000 1.107 15 T CB -0.066 68.771 68.868 -0.051 0.000 0.910 15 T HN 0.262 nan 8.240 nan 0.000 0.513 16 K N 0.457 120.818 120.400 -0.065 0.000 2.355 16 K HA 0.238 4.557 4.320 -0.001 0.000 0.198 16 K C 0.240 176.811 176.600 -0.049 0.000 1.039 16 K CA -0.080 56.178 56.287 -0.048 0.000 1.075 16 K CB 0.547 33.024 32.500 -0.039 0.000 0.870 16 K HN 0.469 nan 8.250 nan 0.000 0.540 17 E N 0.738 120.901 120.200 -0.062 0.000 2.294 17 E HA 0.143 4.492 4.350 -0.001 0.000 0.272 17 E C -1.866 174.699 176.600 -0.058 0.000 0.896 17 E CA -0.566 55.803 56.400 -0.053 0.000 0.802 17 E CB 1.080 30.753 29.700 -0.046 0.000 1.267 17 E HN 0.061 nan 8.360 nan 0.000 0.406 18 N N 5.730 124.403 118.700 -0.046 0.000 2.491 18 N HA 0.351 5.090 4.740 -0.001 0.000 0.274 18 N C -2.688 172.803 175.510 -0.032 0.000 1.023 18 N CA -1.448 51.574 53.050 -0.047 0.000 0.902 18 N CB 1.866 40.323 38.487 -0.050 0.000 1.267 18 N HN 0.370 nan 8.380 nan 0.000 0.503 19 P HA 0.206 nan 4.420 nan 0.000 0.278 19 P C -0.318 176.962 177.300 -0.033 0.000 1.258 19 P CA -0.670 62.401 63.100 -0.047 0.000 0.811 19 P CB 1.720 33.385 31.700 -0.059 0.000 1.063 20 L N 1.891 123.079 121.223 -0.057 0.000 2.315 20 L HA 0.136 4.476 4.340 -0.001 0.000 0.283 20 L C 0.387 177.273 176.870 0.027 0.000 1.089 20 L CA -0.182 54.633 54.840 -0.041 0.000 0.833 20 L CB 0.126 42.109 42.059 -0.128 0.000 1.170 20 L HN 0.416 nan 8.230 nan 0.000 0.442 21 Q N 5.927 125.805 119.800 0.131 0.000 2.295 21 Q HA 0.387 4.726 4.340 -0.001 0.000 0.259 21 Q C -0.833 175.340 176.000 0.289 0.000 0.976 21 Q CA -0.001 55.977 55.803 0.292 0.000 0.923 21 Q CB 1.644 30.646 28.738 0.440 0.000 1.185 21 Q HN 0.579 nan 8.270 nan 0.000 0.410 22 I N 3.673 124.358 120.570 0.192 0.000 2.382 22 I HA 0.268 4.437 4.170 -0.001 0.000 0.285 22 I C -0.115 176.068 176.117 0.110 0.000 1.007 22 I CA -1.051 60.329 61.300 0.134 0.000 1.142 22 I CB 1.266 39.311 38.000 0.075 0.000 1.289 22 I HN 0.289 nan 8.210 nan 0.000 0.453 23 V N 2.553 122.469 119.914 0.003 0.000 2.532 23 V HA 0.774 4.894 4.120 -0.001 0.000 0.295 23 V C 0.650 176.790 176.094 0.077 0.000 1.041 23 V CA -0.576 61.700 62.300 -0.040 0.000 0.926 23 V CB 1.206 32.763 31.823 -0.443 0.000 0.992 23 V HN 0.776 nan 8.190 nan 0.000 0.457 24 G N 2.628 111.529 108.800 0.168 0.000 2.398 24 G HA2 0.493 4.453 3.960 -0.001 0.000 0.246 24 G HA3 0.493 4.453 3.960 -0.001 0.000 0.246 24 G C 0.195 175.178 174.900 0.139 0.000 1.289 24 G CA 0.340 45.588 45.100 0.248 0.000 0.869 24 G HN 1.403 nan 8.290 nan 0.000 0.543 25 T N 0.871 115.491 114.554 0.111 0.000 2.864 25 T HA 0.285 4.635 4.350 -0.001 0.000 0.299 25 T C 0.984 175.714 174.700 0.050 0.000 1.011 25 T CA -0.663 61.504 62.100 0.112 0.000 0.975 25 T CB 1.470 70.398 68.868 0.100 0.000 0.962 25 T HN 0.195 nan 8.240 nan 0.000 0.448 26 I N 2.872 123.474 120.570 0.053 0.000 2.614 26 I HA 0.080 4.249 4.170 -0.001 0.000 0.258 26 I C 0.805 176.860 176.117 -0.104 0.000 1.189 26 I CA 0.798 62.055 61.300 -0.073 0.000 1.462 26 I CB -0.301 37.667 38.000 -0.053 0.000 1.092 26 I HN 0.924 nan 8.210 nan 0.000 0.442 27 N N -2.415 116.229 118.700 -0.093 0.000 3.020 27 N HA 0.307 5.047 4.740 -0.001 0.000 0.248 27 N C 0.642 176.140 175.510 -0.021 0.000 1.480 27 N CA -0.103 52.896 53.050 -0.085 0.000 0.874 27 N CB 0.848 39.254 38.487 -0.135 0.000 1.433 27 N HN -0.178 nan 8.380 nan 0.000 0.530 28 A N 0.566 123.379 122.820 -0.011 0.000 1.940 28 A HA -0.272 4.048 4.320 -0.001 0.000 0.219 28 A C 1.914 179.533 177.584 0.059 0.000 1.176 28 A CA 1.894 53.946 52.037 0.024 0.000 0.631 28 A CB -1.087 17.920 19.000 0.011 0.000 0.814 28 A HN 0.807 nan 8.150 nan 0.000 0.446 29 N N -0.700 118.035 118.700 0.058 0.000 2.084 29 N HA -0.220 4.519 4.740 -0.001 0.000 0.190 29 N C 1.605 177.262 175.510 0.246 0.000 1.030 29 N CA 1.891 55.018 53.050 0.128 0.000 0.849 29 N CB -0.398 38.163 38.487 0.123 0.000 1.012 29 N HN 0.588 nan 8.380 nan 0.000 0.423 30 H N 0.414 119.513 119.070 0.048 0.000 2.457 30 H HA 0.130 4.685 4.556 -0.001 0.000 0.294 30 H C 1.924 177.282 175.328 0.050 0.000 1.064 30 H CA 0.976 57.054 56.048 0.051 0.000 1.330 30 H CB -0.527 29.268 29.762 0.055 0.000 1.395 30 H HN 0.375 nan 8.280 nan 0.000 0.541 31 A N 0.629 123.551 122.820 0.170 0.000 1.902 31 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 31 A C 2.444 180.096 177.584 0.114 0.000 1.181 31 A CA 1.114 53.222 52.037 0.118 0.000 0.623 31 A CB -0.739 18.316 19.000 0.091 0.000 0.818 31 A HN 0.341 nan 8.150 nan 0.000 0.443 32 L N -0.659 120.632 121.223 0.113 0.000 2.093 32 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 32 L C 2.519 179.451 176.870 0.103 0.000 1.085 32 L CA 0.776 55.678 54.840 0.104 0.000 0.755 32 L CB -0.518 41.600 42.059 0.099 0.000 0.904 32 L HN 0.369 nan 8.230 nan 0.000 0.435 33 L N -0.302 120.981 121.223 0.101 0.000 2.046 33 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 33 L C 2.911 179.840 176.870 0.097 0.000 1.077 33 L CA 1.217 56.099 54.840 0.070 0.000 0.747 33 L CB -0.726 41.332 42.059 -0.002 0.000 0.896 33 L HN 0.255 nan 8.230 nan 0.000 0.432 34 A N -0.467 122.419 122.820 0.110 0.000 1.902 34 A HA -0.295 4.025 4.320 -0.001 0.000 0.217 34 A C 2.254 179.998 177.584 0.266 0.000 1.181 34 A CA 1.929 54.077 52.037 0.185 0.000 0.623 34 A CB -0.588 18.449 19.000 0.063 0.000 0.818 34 A HN 0.499 nan 8.150 nan 0.000 0.443 35 Q N -0.541 119.363 119.800 0.174 0.000 2.084 35 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 35 Q C 2.194 178.262 176.000 0.113 0.000 0.978 35 Q CA 1.537 57.428 55.803 0.147 0.000 0.844 35 Q CB -0.092 28.714 28.738 0.113 0.000 0.898 35 Q HN 0.661 nan 8.270 nan 0.000 0.426 36 R N -0.500 120.061 120.500 0.101 0.000 2.189 36 R HA -0.019 4.320 4.340 -0.001 0.000 0.223 36 R C 1.864 178.200 176.300 0.059 0.000 1.092 36 R CA 0.871 57.015 56.100 0.073 0.000 0.989 36 R CB -0.056 30.287 30.300 0.071 0.000 0.876 36 R HN 0.221 nan 8.270 nan 0.000 0.457 37 A N -0.218 122.656 122.820 0.091 0.000 2.251 37 A HA 0.246 4.566 4.320 -0.001 0.000 0.209 37 A C 1.391 178.932 177.584 -0.072 0.000 1.187 37 A CA 0.772 52.841 52.037 0.052 0.000 0.823 37 A CB 0.085 19.181 19.000 0.159 0.000 0.846 37 A HN 0.422 nan 8.150 nan 0.000 0.486 38 G N -2.471 106.306 108.800 -0.038 0.000 2.179 38 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.220 38 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.220 38 G C 0.035 174.839 174.900 -0.160 0.000 0.990 38 G CA 0.023 45.051 45.100 -0.121 0.000 0.646 38 G HN 0.368 nan 8.290 nan 0.000 0.517 39 Y N 0.785 121.101 120.300 0.026 0.000 2.457 39 Y HA 0.388 4.938 4.550 -0.001 0.000 0.341 39 Y C 1.744 177.672 175.900 0.046 0.000 1.240 39 Y CA 0.673 58.796 58.100 0.038 0.000 1.437 39 Y CB 0.631 39.124 38.460 0.055 0.000 1.328 39 Y HN 0.077 nan 8.280 nan 0.000 0.588 40 Q N 1.068 120.990 119.800 0.202 0.000 2.246 40 Q HA 0.438 4.778 4.340 -0.001 0.000 0.222 40 Q C -0.409 175.682 176.000 0.153 0.000 0.851 40 Q CA 0.179 56.059 55.803 0.128 0.000 0.945 40 Q CB 1.058 29.830 28.738 0.057 0.000 1.122 40 Q HN 0.630 nan 8.270 nan 0.000 0.508 41 A N 0.989 123.934 122.820 0.207 0.000 2.589 41 A HA 0.720 5.040 4.320 -0.001 0.000 0.296 41 A C -0.872 176.848 177.584 0.227 0.000 1.062 41 A CA -0.768 51.413 52.037 0.240 0.000 0.686 41 A CB 1.125 20.283 19.000 0.263 0.000 1.282 41 A HN 0.198 nan 8.150 nan 0.000 0.404 42 I N -1.766 118.938 120.570 0.222 0.000 3.206 42 I HA 0.890 5.059 4.170 -0.001 0.000 0.313 42 I C -1.066 175.198 176.117 0.245 0.000 1.103 42 I CA -1.156 60.253 61.300 0.181 0.000 0.985 42 I CB 2.131 40.210 38.000 0.132 0.000 1.240 42 I HN 0.707 nan 8.210 nan 0.000 0.464 43 Y N 2.272 122.601 120.300 0.049 0.000 2.492 43 Y HA 0.677 5.227 4.550 -0.001 0.000 0.346 43 Y C -1.795 174.120 175.900 0.026 0.000 0.997 43 Y CA -1.233 56.890 58.100 0.039 0.000 1.025 43 Y CB 2.116 40.607 38.460 0.051 0.000 1.263 43 Y HN 0.642 nan 8.280 nan 0.000 0.454 44 L N 5.750 126.663 121.223 -0.517 0.000 2.283 44 L HA 0.493 4.832 4.340 -0.001 0.000 0.281 44 L C -0.427 175.941 176.870 -0.837 0.000 1.033 44 L CA -0.092 54.467 54.840 -0.468 0.000 0.848 44 L CB 0.714 42.611 42.059 -0.270 0.000 1.226 44 L HN 0.620 nan 8.230 nan 0.000 0.429 45 S N 2.855 118.193 115.700 -0.602 0.000 2.531 45 S HA 0.364 4.834 4.470 -0.001 0.000 0.279 45 S C 1.450 175.945 174.600 -0.176 0.000 1.305 45 S CA 0.158 58.151 58.200 -0.344 0.000 1.058 45 S CB 1.083 64.305 63.200 0.037 0.000 0.899 45 S HN 0.890 nan 8.310 nan 0.000 0.493 46 G N 3.800 112.560 108.800 -0.067 0.000 2.408 46 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.217 46 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.217 46 G C 1.319 176.226 174.900 0.013 0.000 1.150 46 G CA 0.530 45.628 45.100 -0.004 0.000 0.776 46 G HN 0.907 nan 8.290 nan 0.000 0.542 47 G N 0.526 109.354 108.800 0.046 0.000 2.443 47 G HA2 0.136 4.096 3.960 -0.001 0.000 0.219 47 G HA3 0.136 4.096 3.960 -0.001 0.000 0.219 47 G C 1.619 176.488 174.900 -0.050 0.000 1.131 47 G CA 1.255 46.383 45.100 0.046 0.000 0.775 47 G HN 0.541 nan 8.290 nan 0.000 0.547 48 G N 0.251 108.963 108.800 -0.147 0.000 2.426 48 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.214 48 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.214 48 G C 1.698 176.423 174.900 -0.291 0.000 1.156 48 G CA 0.917 45.781 45.100 -0.392 0.000 0.802 48 G HN 0.262 nan 8.290 nan 0.000 0.534 49 V N 1.594 121.410 119.914 -0.164 0.000 2.343 49 V HA -0.128 3.992 4.120 -0.001 0.000 0.247 49 V C 3.270 179.324 176.094 -0.066 0.000 1.051 49 V CA 2.072 64.306 62.300 -0.109 0.000 1.036 49 V CB -0.707 31.073 31.823 -0.072 0.000 0.654 49 V HN 0.464 nan 8.190 nan 0.000 0.451 50 A N 0.056 122.855 122.820 -0.035 0.000 1.832 50 A HA -0.081 4.239 4.320 -0.001 0.000 0.214 50 A C 2.415 180.009 177.584 0.017 0.000 1.200 50 A CA 2.121 54.162 52.037 0.006 0.000 0.610 50 A CB -1.048 17.971 19.000 0.032 0.000 0.842 50 A HN 0.552 nan 8.150 nan 0.000 0.444 51 A N -1.103 121.732 122.820 0.024 0.000 1.930 51 A HA 0.209 4.528 4.320 -0.001 0.000 0.217 51 A C 2.262 179.949 177.584 0.171 0.000 1.175 51 A CA 1.995 54.102 52.037 0.117 0.000 0.627 51 A CB -1.046 18.084 19.000 0.218 0.000 0.815 51 A HN 0.702 nan 8.150 nan 0.000 0.443 52 G N -1.497 107.297 108.800 -0.009 0.000 2.524 52 G HA2 0.065 4.024 3.960 -0.001 0.000 0.210 52 G HA3 0.065 4.024 3.960 -0.001 0.000 0.210 52 G C 1.749 176.672 174.900 0.039 0.000 1.187 52 G CA 0.963 46.098 45.100 0.058 0.000 0.825 52 G HN 0.442 nan 8.290 nan 0.000 0.558 53 S N 0.458 116.135 115.700 -0.038 0.000 2.406 53 S HA 0.085 4.555 4.470 -0.001 0.000 0.228 53 S C 2.069 176.670 174.600 0.000 0.000 1.020 53 S CA 0.713 58.900 58.200 -0.022 0.000 0.965 53 S CB -0.105 63.064 63.200 -0.051 0.000 0.798 53 S HN 0.246 nan 8.310 nan 0.000 0.488 54 L N -0.286 120.941 121.223 0.007 0.000 2.609 54 L HA 0.336 4.676 4.340 -0.001 0.000 0.230 54 L C 1.494 178.385 176.870 0.035 0.000 1.087 54 L CA 0.288 55.138 54.840 0.016 0.000 0.874 54 L CB -0.323 41.743 42.059 0.011 0.000 1.114 54 L HN 0.413 nan 8.230 nan 0.000 0.488 55 G N 1.627 110.462 108.800 0.058 0.000 2.198 55 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 55 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 55 G C -0.091 174.846 174.900 0.061 0.000 1.025 55 G CA 0.331 45.476 45.100 0.074 0.000 0.769 55 G HN 0.233 nan 8.290 nan 0.000 0.507 56 L N -1.000 120.257 121.223 0.057 0.000 2.301 56 L HA 0.591 4.930 4.340 -0.001 0.000 0.264 56 L C -2.133 174.772 176.870 0.058 0.000 1.016 56 L CA -2.762 52.108 54.840 0.050 0.000 0.821 56 L CB 1.988 44.070 42.059 0.038 0.000 1.346 56 L HN -0.169 nan 8.230 nan 0.000 0.429 57 P HA 0.002 nan 4.420 nan 0.000 0.272 57 P C -1.016 176.318 177.300 0.056 0.000 1.223 57 P CA -0.183 62.951 63.100 0.057 0.000 0.784 57 P CB 0.437 32.165 31.700 0.047 0.000 0.923 58 D N 2.308 122.746 120.400 0.063 0.000 2.608 58 D HA 0.097 4.737 4.640 -0.001 0.000 0.224 58 D C -0.314 176.016 176.300 0.049 0.000 1.123 58 D CA 0.373 54.409 54.000 0.061 0.000 1.030 58 D CB -0.994 39.852 40.800 0.077 0.000 1.093 58 D HN 0.221 nan 8.370 nan 0.000 0.497 59 L N 1.420 122.668 121.223 0.041 0.000 3.291 59 L HA 0.344 4.683 4.340 -0.001 0.000 0.307 59 L C 1.261 178.145 176.870 0.024 0.000 1.303 59 L CA -0.400 54.458 54.840 0.029 0.000 0.949 59 L CB 0.665 42.741 42.059 0.029 0.000 1.375 59 L HN 0.442 nan 8.230 nan 0.000 0.596 60 G N 0.412 109.227 108.800 0.025 0.000 2.176 60 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.252 60 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.252 60 G C 0.629 175.562 174.900 0.055 0.000 1.024 60 G CA 0.701 45.816 45.100 0.025 0.000 0.755 60 G HN 0.464 nan 8.290 nan 0.000 0.507 61 I N 0.944 121.550 120.570 0.060 0.000 3.035 61 I HA 0.067 4.237 4.170 -0.001 0.000 0.271 61 I C 1.933 178.095 176.117 0.074 0.000 1.190 61 I CA 0.816 62.151 61.300 0.058 0.000 1.472 61 I CB -0.201 37.824 38.000 0.042 0.000 1.116 61 I HN 0.426 nan 8.210 nan 0.000 0.443 62 S N 1.412 117.171 115.700 0.098 0.000 2.579 62 S HA 0.216 4.685 4.470 -0.001 0.000 0.275 62 S C 0.331 175.015 174.600 0.140 0.000 1.345 62 S CA -0.546 57.712 58.200 0.096 0.000 1.031 62 S CB 0.658 63.922 63.200 0.107 0.000 0.892 62 S HN 0.361 nan 8.310 nan 0.000 0.529 63 T N -0.184 114.368 114.554 -0.002 0.000 2.948 63 T HA 0.469 4.819 4.350 -0.001 0.000 0.285 63 T C 0.943 175.327 174.700 -0.527 0.000 1.019 63 T CA -0.828 61.204 62.100 -0.113 0.000 1.013 63 T CB 0.957 69.769 68.868 -0.094 0.000 1.117 63 T HN 0.531 nan 8.240 nan 0.000 0.533 64 L N 0.928 121.657 121.223 -0.823 0.000 2.042 64 L HA -0.003 4.337 4.340 -0.001 0.000 0.210 64 L C 2.136 178.688 176.870 -0.532 0.000 1.076 64 L CA 2.582 56.755 54.840 -1.111 0.000 0.749 64 L CB -1.228 40.442 42.059 -0.649 0.000 0.893 64 L HN 0.995 nan 8.230 nan 0.000 0.432 65 D N -1.050 119.160 120.400 -0.316 0.000 2.123 65 D HA -0.241 4.398 4.640 -0.001 0.000 0.196 65 D C 1.659 177.855 176.300 -0.172 0.000 0.992 65 D CA 1.604 55.487 54.000 -0.195 0.000 0.833 65 D CB -0.088 40.634 40.800 -0.130 0.000 0.954 65 D HN 0.476 nan 8.370 nan 0.000 0.455 66 D N -0.190 120.105 120.400 -0.175 0.000 2.123 66 D HA -0.129 4.510 4.640 -0.001 0.000 0.196 66 D C 2.318 178.536 176.300 -0.136 0.000 0.992 66 D CA 0.901 54.825 54.000 -0.125 0.000 0.833 66 D CB -0.221 40.522 40.800 -0.094 0.000 0.954 66 D HN 0.235 nan 8.370 nan 0.000 0.455 67 V N 1.329 121.125 119.914 -0.197 0.000 2.358 67 V HA -0.181 3.938 4.120 -0.001 0.000 0.246 67 V C 2.712 178.722 176.094 -0.140 0.000 1.047 67 V CA 0.941 63.143 62.300 -0.164 0.000 1.035 67 V CB -0.487 31.221 31.823 -0.190 0.000 0.658 67 V HN 0.164 nan 8.190 nan 0.000 0.452 68 L N -0.164 120.962 121.223 -0.163 0.000 2.042 68 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 68 L C 2.667 179.485 176.870 -0.086 0.000 1.076 68 L CA 1.967 56.737 54.840 -0.116 0.000 0.749 68 L CB -1.080 40.905 42.059 -0.123 0.000 0.893 68 L HN 0.356 nan 8.230 nan 0.000 0.432 69 T N -0.812 113.689 114.554 -0.088 0.000 2.684 69 T HA -0.203 4.146 4.350 -0.001 0.000 0.267 69 T C 1.454 176.119 174.700 -0.058 0.000 1.036 69 T CA 1.721 63.781 62.100 -0.066 0.000 1.148 69 T CB -0.254 68.575 68.868 -0.064 0.000 0.863 69 T HN 0.314 nan 8.240 nan 0.000 0.436 70 D N 0.635 120.995 120.400 -0.067 0.000 2.178 70 D HA 0.031 4.671 4.640 -0.001 0.000 0.202 70 D C 2.040 178.309 176.300 -0.051 0.000 0.974 70 D CA 0.545 54.508 54.000 -0.062 0.000 0.841 70 D CB -0.334 40.419 40.800 -0.078 0.000 0.953 70 D HN 0.378 nan 8.370 nan 0.000 0.478 71 I N 0.593 121.131 120.570 -0.053 0.000 2.179 71 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 71 I C 2.440 178.546 176.117 -0.018 0.000 1.088 71 I CA 1.023 62.303 61.300 -0.034 0.000 1.357 71 I CB -0.105 37.876 38.000 -0.031 0.000 1.051 71 I HN -0.075 nan 8.210 nan 0.000 0.409 72 R N 0.438 120.923 120.500 -0.025 0.000 2.081 72 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 72 R C 2.464 178.758 176.300 -0.010 0.000 1.131 72 R CA 1.237 57.328 56.100 -0.016 0.000 0.960 72 R CB -0.328 29.958 30.300 -0.024 0.000 0.856 72 R HN 0.285 nan 8.270 nan 0.000 0.436 73 R N 0.535 121.024 120.500 -0.017 0.000 2.083 73 R HA -0.084 4.255 4.340 -0.001 0.000 0.237 73 R C 2.264 178.563 176.300 -0.001 0.000 1.137 73 R CA 1.491 57.583 56.100 -0.013 0.000 0.951 73 R CB -0.349 29.938 30.300 -0.022 0.000 0.851 73 R HN 0.199 nan 8.270 nan 0.000 0.434 74 I N -0.158 120.412 120.570 0.000 0.000 2.163 74 I HA -0.256 3.913 4.170 -0.001 0.000 0.240 74 I C 2.361 178.497 176.117 0.031 0.000 1.081 74 I CA 1.773 63.083 61.300 0.017 0.000 1.353 74 I CB -0.492 37.516 38.000 0.013 0.000 1.054 74 I HN 0.368 nan 8.210 nan 0.000 0.407 75 T N -2.949 111.623 114.554 0.030 0.000 3.055 75 T HA -0.079 4.270 4.350 -0.001 0.000 0.265 75 T C 1.368 176.089 174.700 0.036 0.000 1.111 75 T CA 0.796 62.922 62.100 0.043 0.000 1.118 75 T CB -0.310 68.590 68.868 0.054 0.000 0.909 75 T HN 0.157 nan 8.240 nan 0.000 0.501 76 D N 0.634 121.049 120.400 0.025 0.000 2.219 76 D HA 0.021 4.660 4.640 -0.001 0.000 0.205 76 D C 1.925 178.243 176.300 0.029 0.000 0.970 76 D CA 0.516 54.529 54.000 0.022 0.000 0.851 76 D CB 0.120 40.928 40.800 0.014 0.000 0.943 76 D HN 0.391 nan 8.370 nan 0.000 0.488 77 V N -0.952 118.983 119.914 0.035 0.000 3.484 77 V HA 0.180 4.299 4.120 -0.001 0.000 0.252 77 V C 0.108 176.233 176.094 0.051 0.000 1.282 77 V CA 0.046 62.374 62.300 0.046 0.000 1.104 77 V CB 1.017 32.867 31.823 0.045 0.000 0.868 77 V HN 0.183 nan 8.190 nan 0.000 0.457 78 C N 1.291 120.622 119.300 0.051 0.000 2.303 78 C HA 0.561 5.021 4.460 -0.001 0.000 0.326 78 C C 2.032 177.056 174.990 0.056 0.000 1.285 78 C CA 0.199 59.253 59.018 0.060 0.000 1.675 78 C CB 0.852 28.636 27.740 0.072 0.000 2.289 78 C HN 0.626 nan 8.230 nan 0.000 0.512 79 S N 5.112 120.840 115.700 0.047 0.000 2.562 79 S HA 0.124 4.594 4.470 -0.001 0.000 0.221 79 S C 0.463 175.113 174.600 0.082 0.000 0.975 79 S CA 0.062 58.280 58.200 0.030 0.000 0.918 79 S CB -0.425 62.768 63.200 -0.012 0.000 0.772 79 S HN 0.759 nan 8.310 nan 0.000 0.531 80 L N 3.201 124.487 121.223 0.105 0.000 2.456 80 L HA 0.287 4.626 4.340 -0.001 0.000 0.272 80 L C -2.043 174.931 176.870 0.173 0.000 1.189 80 L CA -1.874 53.051 54.840 0.142 0.000 0.846 80 L CB -0.064 42.083 42.059 0.145 0.000 1.111 80 L HN 0.091 nan 8.230 nan 0.000 0.475 81 P HA 0.055 nan 4.420 nan 0.000 0.271 81 P C -0.882 176.546 177.300 0.213 0.000 1.220 81 P CA -0.326 62.920 63.100 0.245 0.000 0.768 81 P CB 1.190 33.099 31.700 0.348 0.000 0.848 82 L N 5.208 126.509 121.223 0.130 0.000 2.280 82 L HA 0.384 4.723 4.340 -0.001 0.000 0.287 82 L C -0.704 176.156 176.870 -0.017 0.000 1.023 82 L CA -0.952 53.936 54.840 0.081 0.000 0.819 82 L CB 0.942 43.039 42.059 0.064 0.000 1.212 82 L HN 0.196 nan 8.230 nan 0.000 0.420 83 L N 6.483 127.696 121.223 -0.016 0.000 2.305 83 L HA 0.589 4.929 4.340 -0.001 0.000 0.281 83 L C -0.879 175.980 176.870 -0.017 0.000 1.085 83 L CA 0.158 54.941 54.840 -0.095 0.000 0.813 83 L CB 1.346 43.407 42.059 0.002 0.000 1.157 83 L HN 0.425 nan 8.230 nan 0.000 0.436 84 V N 4.254 124.105 119.914 -0.105 0.000 2.555 84 V HA 0.313 4.432 4.120 -0.001 0.000 0.302 84 V C -0.532 175.365 176.094 -0.328 0.000 1.038 84 V CA -0.831 61.346 62.300 -0.206 0.000 0.887 84 V CB 1.664 33.432 31.823 -0.091 0.000 0.991 84 V HN 0.753 nan 8.190 nan 0.000 0.434 85 D N 3.818 123.936 120.400 -0.471 0.000 2.338 85 D HA 0.324 4.963 4.640 -0.001 0.000 0.255 85 D C 0.503 176.645 176.300 -0.264 0.000 1.237 85 D CA -0.013 53.638 54.000 -0.582 0.000 0.883 85 D CB 1.691 42.354 40.800 -0.228 0.000 1.087 85 D HN 0.660 nan 8.370 nan 0.000 0.485 86 A N 4.141 126.806 122.820 -0.259 0.000 2.545 86 A HA 0.182 4.501 4.320 -0.001 0.000 0.277 86 A C 0.960 178.371 177.584 -0.289 0.000 1.301 86 A CA -0.216 51.798 52.037 -0.039 0.000 0.935 86 A CB 0.004 19.032 19.000 0.047 0.000 1.093 86 A HN 0.641 nan 8.150 nan 0.000 0.519 87 D N 0.056 120.313 120.400 -0.238 0.000 3.910 87 D HA -0.304 4.335 4.640 -0.001 0.000 0.153 87 D C 1.015 177.154 176.300 -0.269 0.000 0.802 87 D CA 2.520 56.355 54.000 -0.274 0.000 1.009 87 D CB -0.958 39.559 40.800 -0.471 0.000 0.453 87 D HN 0.807 nan 8.370 nan 0.000 0.422 88 I N -2.889 117.459 120.570 -0.370 0.000 3.941 88 I HA 0.539 4.708 4.170 -0.001 0.000 0.335 88 I C 1.245 177.220 176.117 -0.235 0.000 1.402 88 I CA 0.594 61.747 61.300 -0.246 0.000 1.112 88 I CB 0.644 38.531 38.000 -0.188 0.000 1.043 88 I HN 0.589 nan 8.210 nan 0.000 0.395 89 G N 0.905 109.505 108.800 -0.333 0.000 2.184 89 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.206 89 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.206 89 G C 0.187 175.090 174.900 0.004 0.000 0.995 89 G CA -0.265 44.760 45.100 -0.125 0.000 0.651 89 G HN 0.301 nan 8.290 nan 0.000 0.511 90 F N -0.923 119.019 119.950 -0.013 0.000 2.905 90 F HA 0.157 4.684 4.527 -0.001 0.000 0.291 90 F C 1.198 176.996 175.800 -0.004 0.000 1.002 90 F CA 1.758 59.752 58.000 -0.010 0.000 0.978 90 F CB -1.300 37.692 39.000 -0.012 0.000 1.036 90 F HN 1.669 nan 8.300 nan 0.000 0.820 91 G N -0.739 108.114 108.800 0.088 0.000 2.336 91 G HA2 0.448 4.407 3.960 -0.001 0.000 0.300 91 G HA3 0.448 4.407 3.960 -0.001 0.000 0.300 91 G C 0.121 175.029 174.900 0.013 0.000 1.375 91 G CA -0.249 44.892 45.100 0.067 0.000 0.885 91 G HN 0.753 nan 8.290 nan 0.000 0.599 92 S N -1.619 114.086 115.700 0.007 0.000 2.524 92 S HA 0.462 4.931 4.470 -0.001 0.000 0.216 92 S C 1.173 175.740 174.600 -0.056 0.000 0.987 92 S CA 1.166 59.353 58.200 -0.022 0.000 0.909 92 S CB -0.038 63.153 63.200 -0.014 0.000 0.781 92 S HN 1.996 nan 8.310 nan 0.000 0.521 93 S N -0.168 115.494 115.700 -0.064 0.000 2.709 93 S HA 0.825 5.294 4.470 -0.001 0.000 0.302 93 S C 0.952 175.452 174.600 -0.166 0.000 1.127 93 S CA -0.333 57.768 58.200 -0.166 0.000 0.905 93 S CB 1.220 64.252 63.200 -0.281 0.000 1.151 93 S HN 0.337 nan 8.310 nan 0.000 0.510 94 A N 0.235 122.884 122.820 -0.285 0.000 2.125 94 A HA 0.139 4.459 4.320 -0.001 0.000 0.219 94 A C 1.433 178.993 177.584 -0.041 0.000 1.156 94 A CA 1.017 52.949 52.037 -0.175 0.000 0.671 94 A CB -1.077 17.804 19.000 -0.198 0.000 0.794 94 A HN 0.728 nan 8.150 nan 0.000 0.459 95 F N 0.738 120.691 119.950 0.006 0.000 2.186 95 F HA -0.088 4.439 4.527 -0.001 0.000 0.299 95 F C 2.225 178.032 175.800 0.012 0.000 1.090 95 F CA 0.679 58.683 58.000 0.006 0.000 1.307 95 F CB -0.857 38.146 39.000 0.004 0.000 1.019 95 F HN 0.260 nan 8.300 nan 0.000 0.489 96 N N 0.403 119.210 118.700 0.179 0.000 2.171 96 N HA -0.104 4.635 4.740 -0.001 0.000 0.184 96 N C 2.148 177.722 175.510 0.107 0.000 1.021 96 N CA 1.241 54.368 53.050 0.128 0.000 0.854 96 N CB -0.522 38.026 38.487 0.101 0.000 0.994 96 N HN 0.133 nan 8.380 nan 0.000 0.426 97 V N 2.011 121.967 119.914 0.070 0.000 2.343 97 V HA -0.207 3.912 4.120 -0.001 0.000 0.247 97 V C 2.541 178.678 176.094 0.072 0.000 1.051 97 V CA 1.868 64.202 62.300 0.057 0.000 1.036 97 V CB -0.917 30.914 31.823 0.014 0.000 0.654 97 V HN 0.278 nan 8.190 nan 0.000 0.451 98 A N -0.106 122.763 122.820 0.083 0.000 1.898 98 A HA -0.242 4.077 4.320 -0.001 0.000 0.216 98 A C 2.409 180.025 177.584 0.052 0.000 1.181 98 A CA 1.989 54.070 52.037 0.074 0.000 0.620 98 A CB -0.549 18.514 19.000 0.104 0.000 0.819 98 A HN 0.482 nan 8.150 nan 0.000 0.442 99 R N -0.865 119.674 120.500 0.065 0.000 2.092 99 R HA -0.100 4.240 4.340 -0.001 0.000 0.231 99 R C 2.100 178.412 176.300 0.019 0.000 1.119 99 R CA 1.865 57.984 56.100 0.032 0.000 0.970 99 R CB -0.487 29.837 30.300 0.040 0.000 0.864 99 R HN 0.493 nan 8.270 nan 0.000 0.440 100 T N 0.273 114.863 114.554 0.060 0.000 2.708 100 T HA -0.116 4.233 4.350 -0.001 0.000 0.266 100 T C 1.807 176.527 174.700 0.033 0.000 1.037 100 T CA 1.521 63.667 62.100 0.078 0.000 1.146 100 T CB -0.171 68.815 68.868 0.197 0.000 0.865 100 T HN 0.026 nan 8.240 nan 0.000 0.435 101 V N 1.566 121.498 119.914 0.030 0.000 2.255 101 V HA -0.219 3.900 4.120 -0.001 0.000 0.247 101 V C 2.456 178.439 176.094 -0.186 0.000 1.051 101 V CA 1.732 64.015 62.300 -0.029 0.000 1.018 101 V CB -0.500 31.336 31.823 0.021 0.000 0.641 101 V HN 0.485 nan 8.190 nan 0.000 0.445 102 K N -0.044 120.283 120.400 -0.122 0.000 2.057 102 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 102 K C 2.393 178.903 176.600 -0.150 0.000 1.049 102 K CA 1.733 57.932 56.287 -0.146 0.000 0.931 102 K CB -0.337 32.115 32.500 -0.081 0.000 0.714 102 K HN 0.366 nan 8.250 nan 0.000 0.440 103 S N 1.055 116.692 115.700 -0.105 0.000 2.368 103 S HA -0.056 4.413 4.470 -0.001 0.000 0.224 103 S C 1.913 176.446 174.600 -0.111 0.000 1.029 103 S CA 1.167 59.310 58.200 -0.095 0.000 0.988 103 S CB -0.075 63.081 63.200 -0.074 0.000 0.838 103 S HN 0.245 nan 8.310 nan 0.000 0.462 104 M N 0.478 120.006 119.600 -0.120 0.000 2.229 104 M HA 0.006 4.485 4.480 -0.001 0.000 0.264 104 M C 1.856 178.051 176.300 -0.176 0.000 1.063 104 M CA 1.172 56.415 55.300 -0.095 0.000 1.114 104 M CB -0.523 32.083 32.600 0.010 0.000 1.387 104 M HN 0.274 nan 8.290 nan 0.000 0.420 105 I N 0.242 120.575 120.570 -0.395 0.000 2.202 105 I HA -0.303 3.866 4.170 -0.001 0.000 0.242 105 I C 2.548 178.554 176.117 -0.185 0.000 1.091 105 I CA 1.314 62.343 61.300 -0.451 0.000 1.368 105 I CB -0.394 37.242 38.000 -0.606 0.000 1.058 105 I HN 0.285 nan 8.210 nan 0.000 0.410 106 K N 1.517 121.828 120.400 -0.149 0.000 2.148 106 K HA -0.139 4.180 4.320 -0.001 0.000 0.204 106 K C 2.065 178.633 176.600 -0.053 0.000 1.050 106 K CA 1.346 57.583 56.287 -0.083 0.000 0.942 106 K CB -0.066 32.388 32.500 -0.076 0.000 0.724 106 K HN 0.283 nan 8.250 nan 0.000 0.446 107 A N 0.080 122.865 122.820 -0.057 0.000 2.121 107 A HA 0.096 4.416 4.320 -0.001 0.000 0.218 107 A C 1.528 179.109 177.584 -0.005 0.000 1.154 107 A CA 1.295 53.312 52.037 -0.034 0.000 0.679 107 A CB -0.418 18.557 19.000 -0.042 0.000 0.795 107 A HN 0.616 nan 8.150 nan 0.000 0.458 108 G N -2.864 105.941 108.800 0.008 0.000 2.205 108 G HA2 0.220 4.180 3.960 -0.001 0.000 0.180 108 G HA3 0.220 4.180 3.960 -0.001 0.000 0.180 108 G C 0.365 175.324 174.900 0.099 0.000 1.004 108 G CA 0.115 45.248 45.100 0.054 0.000 0.670 108 G HN 1.425 nan 8.290 nan 0.000 0.496 109 A N 0.213 123.103 122.820 0.117 0.000 2.425 109 A HA 0.798 5.117 4.320 -0.001 0.000 0.242 109 A C 1.588 179.367 177.584 0.325 0.000 1.077 109 A CA 1.054 53.213 52.037 0.203 0.000 0.781 109 A CB 0.729 19.883 19.000 0.256 0.000 1.020 109 A HN 1.663 nan 8.150 nan 0.000 0.494 110 A N 1.000 123.912 122.820 0.153 0.000 2.095 110 A HA 0.545 4.864 4.320 -0.001 0.000 0.212 110 A C 1.082 178.440 177.584 -0.378 0.000 1.162 110 A CA 1.282 53.340 52.037 0.036 0.000 0.753 110 A CB -0.252 18.743 19.000 -0.008 0.000 0.840 110 A HN 2.147 nan 8.150 nan 0.000 0.468 111 G N -1.482 106.958 108.800 -0.599 0.000 2.441 111 G HA2 0.574 4.533 3.960 -0.001 0.000 0.294 111 G HA3 0.574 4.533 3.960 -0.001 0.000 0.294 111 G C -1.631 172.910 174.900 -0.598 0.000 1.393 111 G CA -0.014 44.363 45.100 -1.205 0.000 0.796 111 G HN 1.092 nan 8.290 nan 0.000 0.494 112 L N -2.178 118.767 121.223 -0.464 0.000 2.568 112 L HA 0.948 5.287 4.340 -0.001 0.000 0.257 112 L C -0.897 175.954 176.870 -0.032 0.000 1.024 112 L CA -1.407 53.351 54.840 -0.136 0.000 0.854 112 L CB 1.616 43.713 42.059 0.062 0.000 1.460 112 L HN 1.017 nan 8.230 nan 0.000 0.409 113 H N 0.147 119.250 119.070 0.054 0.000 2.572 113 H HA 0.850 5.406 4.556 -0.001 0.000 0.359 113 H C -1.251 174.094 175.328 0.029 0.000 1.134 113 H CA -1.147 54.945 56.048 0.073 0.000 1.187 113 H CB 1.752 31.636 29.762 0.203 0.000 1.597 113 H HN 1.004 nan 8.280 nan 0.000 0.524 114 I N 2.341 123.006 120.570 0.159 0.000 2.569 114 I HA 0.365 4.534 4.170 -0.001 0.000 0.296 114 I C -0.736 175.372 176.117 -0.015 0.000 1.028 114 I CA -0.841 60.479 61.300 0.034 0.000 1.082 114 I CB 1.826 39.808 38.000 -0.029 0.000 1.264 114 I HN 0.996 nan 8.210 nan 0.000 0.429 115 E N 4.271 124.430 120.200 -0.068 0.000 2.264 115 E HA 0.292 4.642 4.350 -0.001 0.000 0.260 115 E C -1.112 175.402 176.600 -0.144 0.000 0.961 115 E CA -0.659 55.666 56.400 -0.126 0.000 0.834 115 E CB 1.486 31.103 29.700 -0.139 0.000 1.230 115 E HN 0.627 nan 8.360 nan 0.000 0.412 116 D N 0.192 120.517 120.400 -0.124 0.000 2.370 116 D HA 0.019 4.658 4.640 -0.001 0.000 0.230 116 D C -0.064 176.200 176.300 -0.059 0.000 1.143 116 D CA -0.155 53.788 54.000 -0.094 0.000 0.834 116 D CB 0.010 40.806 40.800 -0.005 0.000 0.944 116 D HN 0.290 nan 8.370 nan 0.000 0.504 117 Q N -0.064 119.692 119.800 -0.074 0.000 2.382 117 Q HA 0.379 4.718 4.340 -0.001 0.000 0.229 117 Q C -0.376 175.590 176.000 -0.058 0.000 1.006 117 Q CA -0.696 55.072 55.803 -0.059 0.000 0.916 117 Q CB 2.000 30.699 28.738 -0.064 0.000 1.235 117 Q HN 0.032 nan 8.270 nan 0.000 0.512 118 V N 2.131 122.020 119.914 -0.043 0.000 2.385 118 V HA 0.257 4.377 4.120 -0.001 0.000 0.269 118 V C 1.088 177.158 176.094 -0.039 0.000 1.043 118 V CA 0.738 63.014 62.300 -0.039 0.000 0.906 118 V CB 0.059 31.866 31.823 -0.026 0.000 0.995 118 V HN 1.101 nan 8.190 nan 0.000 0.467 119 G N 5.241 114.013 108.800 -0.045 0.000 2.704 119 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.344 119 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.344 119 G C 0.766 175.641 174.900 -0.041 0.000 1.200 119 G CA 0.504 45.580 45.100 -0.041 0.000 0.962 119 G HN 1.712 nan 8.290 nan 0.000 0.552 120 A N 1.654 124.459 122.820 -0.024 0.000 2.797 120 A HA 0.576 4.896 4.320 -0.001 0.000 0.296 120 A C 0.822 178.394 177.584 -0.019 0.000 1.580 120 A CA 1.182 53.209 52.037 -0.016 0.000 1.277 120 A CB -0.442 18.556 19.000 -0.003 0.000 1.101 120 A HN 1.120 nan 8.150 nan 0.000 0.562 121 K N 1.720 122.100 120.400 -0.033 0.000 2.132 121 K HA 0.520 4.840 4.320 -0.001 0.000 0.240 121 K C 0.302 176.897 176.600 -0.009 0.000 1.036 121 K CA -0.125 56.143 56.287 -0.031 0.000 0.888 121 K CB 0.340 32.808 32.500 -0.054 0.000 1.071 121 K HN 0.734 nan 8.250 nan 0.000 0.502 122 R N -1.498 119.000 120.500 -0.004 0.000 2.817 122 R HA 0.474 4.813 4.340 -0.001 0.000 0.268 122 R C -0.898 175.419 176.300 0.028 0.000 1.027 122 R CA -0.981 55.130 56.100 0.019 0.000 0.928 122 R CB 1.091 31.403 30.300 0.020 0.000 1.228 122 R HN 0.683 nan 8.270 nan 0.000 0.469 123 S N -0.556 115.182 115.700 0.063 0.000 2.558 123 S HA 0.046 4.515 4.470 -0.001 0.000 0.291 123 S C 1.332 175.968 174.600 0.061 0.000 1.306 123 S CA 0.381 58.640 58.200 0.100 0.000 1.056 123 S CB 0.448 63.740 63.200 0.153 0.000 0.836 123 S HN 0.744 nan 8.310 nan 0.000 0.504 124 G N 2.582 111.402 108.800 0.034 0.000 2.559 124 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.216 124 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.216 124 G C 0.992 175.750 174.900 -0.238 0.000 1.126 124 G CA 0.294 45.323 45.100 -0.118 0.000 0.778 124 G HN 0.926 nan 8.290 nan 0.000 0.543 125 H N -0.216 118.881 119.070 0.046 0.000 2.520 125 H HA 0.249 4.805 4.556 -0.001 0.000 0.284 125 H C 0.444 175.802 175.328 0.049 0.000 1.037 125 H CA -0.122 55.958 56.048 0.054 0.000 1.168 125 H CB 0.688 30.497 29.762 0.077 0.000 1.497 125 H HN 0.078 nan 8.280 nan 0.000 0.547 126 R N 1.723 122.277 120.500 0.091 0.000 2.668 126 R HA 0.327 4.666 4.340 -0.001 0.000 0.279 126 R C -2.170 174.150 176.300 0.033 0.000 0.976 126 R CA -2.000 54.141 56.100 0.069 0.000 0.978 126 R CB 0.995 31.332 30.300 0.062 0.000 1.133 126 R HN 0.165 nan 8.270 nan 0.000 0.484 127 P HA 0.162 nan 4.420 nan 0.000 0.276 127 P C -0.700 176.607 177.300 0.011 0.000 1.261 127 P CA -0.353 62.757 63.100 0.018 0.000 0.800 127 P CB 0.506 32.219 31.700 0.021 0.000 1.066 128 N N -1.743 116.960 118.700 0.005 0.000 2.740 128 N HA -0.146 4.594 4.740 -0.001 0.000 0.248 128 N C -0.072 175.437 175.510 -0.002 0.000 1.062 128 N CA 1.024 54.075 53.050 0.002 0.000 0.704 128 N CB -1.411 37.080 38.487 0.006 0.000 0.968 128 N HN 0.620 nan 8.380 nan 0.000 0.547 129 K N -0.617 119.778 120.400 -0.008 0.000 2.098 129 K HA 0.757 5.077 4.320 -0.001 0.000 0.257 129 K C 0.031 176.623 176.600 -0.014 0.000 0.999 129 K CA -0.550 55.729 56.287 -0.013 0.000 0.924 129 K CB 1.534 34.019 32.500 -0.024 0.000 1.028 129 K HN 0.108 nan 8.250 nan 0.000 0.466 130 A N 2.586 125.396 122.820 -0.016 0.000 2.355 130 A HA 0.635 4.954 4.320 -0.001 0.000 0.317 130 A C -0.410 177.164 177.584 -0.017 0.000 1.094 130 A CA -1.119 50.910 52.037 -0.013 0.000 0.764 130 A CB 0.562 19.555 19.000 -0.011 0.000 1.230 130 A HN 0.861 nan 8.150 nan 0.000 0.448 131 I N 0.460 121.023 120.570 -0.010 0.000 2.740 131 I HA 0.823 4.992 4.170 -0.001 0.000 0.303 131 I C 0.120 176.236 176.117 -0.001 0.000 1.044 131 I CA -1.208 60.088 61.300 -0.007 0.000 1.064 131 I CB 1.831 39.836 38.000 0.008 0.000 1.249 131 I HN 0.542 nan 8.210 nan 0.000 0.433 132 V N 1.434 121.345 119.914 -0.004 0.000 3.385 132 V HA 0.485 4.604 4.120 -0.001 0.000 0.301 132 V C 0.806 176.913 176.094 0.021 0.000 1.082 132 V CA -0.170 62.127 62.300 -0.003 0.000 1.085 132 V CB 1.020 32.830 31.823 -0.023 0.000 1.152 132 V HN 1.038 nan 8.190 nan 0.000 0.465 133 S N 0.233 115.943 115.700 0.018 0.000 2.584 133 S HA 0.141 4.610 4.470 -0.001 0.000 0.270 133 S C 0.963 175.604 174.600 0.069 0.000 1.346 133 S CA 0.378 58.599 58.200 0.034 0.000 1.018 133 S CB 0.566 63.778 63.200 0.020 0.000 0.899 133 S HN 1.003 nan 8.310 nan 0.000 0.542 134 K N 0.810 121.267 120.400 0.095 0.000 2.103 134 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 134 K C 1.567 178.257 176.600 0.149 0.000 1.048 134 K CA 1.861 58.254 56.287 0.175 0.000 0.930 134 K CB -0.265 32.299 32.500 0.107 0.000 0.716 134 K HN 0.701 nan 8.250 nan 0.000 0.444 135 E N 0.696 120.941 120.200 0.075 0.000 2.077 135 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 135 E C 1.820 178.433 176.600 0.022 0.000 0.989 135 E CA 1.371 57.799 56.400 0.047 0.000 0.800 135 E CB -0.151 29.564 29.700 0.025 0.000 0.746 135 E HN 0.334 nan 8.360 nan 0.000 0.452 136 E N 0.060 120.264 120.200 0.008 0.000 2.106 136 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 136 E C 1.836 178.404 176.600 -0.053 0.000 0.984 136 E CA 0.910 57.296 56.400 -0.024 0.000 0.806 136 E CB -0.143 29.540 29.700 -0.029 0.000 0.750 136 E HN 0.193 nan 8.360 nan 0.000 0.458 137 M N -0.505 119.059 119.600 -0.059 0.000 2.132 137 M HA -0.054 4.426 4.480 -0.001 0.000 0.263 137 M C 1.895 178.074 176.300 -0.200 0.000 1.065 137 M CA 1.168 56.350 55.300 -0.196 0.000 1.122 137 M CB -0.435 31.951 32.600 -0.357 0.000 1.365 137 M HN 0.058 nan 8.290 nan 0.000 0.411 138 V N 0.888 120.768 119.914 -0.057 0.000 2.392 138 V HA -0.306 3.813 4.120 -0.001 0.000 0.249 138 V C 1.939 178.015 176.094 -0.029 0.000 1.059 138 V CA 2.197 64.496 62.300 -0.002 0.000 1.051 138 V CB -1.013 30.855 31.823 0.075 0.000 0.658 138 V HN 0.446 nan 8.190 nan 0.000 0.455 139 D N -0.361 120.018 120.400 -0.036 0.000 2.144 139 D HA -0.119 4.520 4.640 -0.001 0.000 0.200 139 D C 2.404 178.670 176.300 -0.056 0.000 0.978 139 D CA 1.025 55.000 54.000 -0.041 0.000 0.833 139 D CB -0.244 40.528 40.800 -0.048 0.000 0.961 139 D HN 0.426 nan 8.370 nan 0.000 0.470 140 R N 0.266 120.717 120.500 -0.082 0.000 2.092 140 R HA 0.001 4.340 4.340 -0.001 0.000 0.231 140 R C 2.544 178.804 176.300 -0.066 0.000 1.119 140 R CA 0.578 56.629 56.100 -0.083 0.000 0.970 140 R CB -0.272 29.961 30.300 -0.111 0.000 0.864 140 R HN 0.265 nan 8.270 nan 0.000 0.440 141 I N 0.533 121.052 120.570 -0.085 0.000 2.252 141 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 141 I C 2.512 178.625 176.117 -0.007 0.000 1.102 141 I CA 1.296 62.565 61.300 -0.052 0.000 1.385 141 I CB -0.229 37.729 38.000 -0.071 0.000 1.064 141 I HN 0.116 nan 8.210 nan 0.000 0.414 142 R N 0.704 121.201 120.500 -0.005 0.000 2.081 142 R HA -0.135 4.205 4.340 -0.001 0.000 0.235 142 R C 2.463 178.774 176.300 0.018 0.000 1.131 142 R CA 1.481 57.589 56.100 0.013 0.000 0.960 142 R CB -0.455 29.851 30.300 0.011 0.000 0.856 142 R HN 0.366 nan 8.270 nan 0.000 0.436 143 A N 1.200 124.023 122.820 0.006 0.000 1.902 143 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 143 A C 2.364 179.969 177.584 0.035 0.000 1.181 143 A CA 1.722 53.769 52.037 0.017 0.000 0.623 143 A CB -0.659 18.339 19.000 -0.004 0.000 0.818 143 A HN 0.403 nan 8.150 nan 0.000 0.443 144 A N -0.606 122.234 122.820 0.032 0.000 1.877 144 A HA 0.001 4.320 4.320 -0.001 0.000 0.216 144 A C 2.228 179.859 177.584 0.077 0.000 1.186 144 A CA 1.808 53.880 52.037 0.059 0.000 0.620 144 A CB -0.984 18.050 19.000 0.057 0.000 0.822 144 A HN 0.409 nan 8.150 nan 0.000 0.443 145 V N 0.530 120.483 119.914 0.066 0.000 2.407 145 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 145 V C 2.273 178.406 176.094 0.065 0.000 1.055 145 V CA 2.453 64.797 62.300 0.074 0.000 1.049 145 V CB -0.812 31.047 31.823 0.060 0.000 0.662 145 V HN 0.725 nan 8.190 nan 0.000 0.455 146 D N 0.125 120.556 120.400 0.052 0.000 2.264 146 D HA -0.065 4.574 4.640 -0.001 0.000 0.208 146 D C 1.953 178.278 176.300 0.042 0.000 0.966 146 D CA 1.088 55.115 54.000 0.045 0.000 0.864 146 D CB -0.034 40.791 40.800 0.042 0.000 0.933 146 D HN 0.399 nan 8.370 nan 0.000 0.499 147 A N -0.067 122.780 122.820 0.045 0.000 2.169 147 A HA 0.032 4.351 4.320 -0.001 0.000 0.212 147 A C 0.952 178.541 177.584 0.008 0.000 1.153 147 A CA 0.038 52.092 52.037 0.029 0.000 0.756 147 A CB -0.247 18.772 19.000 0.032 0.000 0.813 147 A HN 0.083 nan 8.150 nan 0.000 0.471 148 K N 1.113 121.533 120.400 0.034 0.000 2.466 148 K HA 0.062 4.381 4.320 -0.001 0.000 0.278 148 K C 1.059 177.657 176.600 -0.005 0.000 1.048 148 K CA 0.770 57.074 56.287 0.028 0.000 1.088 148 K CB 0.387 32.952 32.500 0.110 0.000 0.884 148 K HN 0.505 nan 8.250 nan 0.000 0.478 149 T N -1.709 112.811 114.554 -0.057 0.000 3.037 149 T HA -0.026 4.324 4.350 -0.001 0.000 0.251 149 T C 0.257 174.942 174.700 -0.024 0.000 1.079 149 T CA -0.062 62.011 62.100 -0.045 0.000 1.067 149 T CB 0.211 69.036 68.868 -0.072 0.000 0.948 149 T HN 0.423 nan 8.240 nan 0.000 0.496 150 D N 2.284 122.675 120.400 -0.014 0.000 2.440 150 D HA 0.310 4.949 4.640 -0.001 0.000 0.239 150 D C -1.704 174.649 176.300 0.089 0.000 1.084 150 D CA -2.647 51.372 54.000 0.032 0.000 0.843 150 D CB 2.376 43.199 40.800 0.039 0.000 1.097 150 D HN -0.085 nan 8.370 nan 0.000 0.531 151 P HA -0.105 nan 4.420 nan 0.000 0.219 151 P C 0.337 177.695 177.300 0.096 0.000 1.146 151 P CA 0.876 64.022 63.100 0.077 0.000 0.808 151 P CB 0.589 32.319 31.700 0.051 0.000 0.779 152 D N -1.395 119.064 120.400 0.099 0.000 2.349 152 D HA 0.016 4.656 4.640 -0.001 0.000 0.215 152 D C 0.593 176.973 176.300 0.132 0.000 1.016 152 D CA -0.142 53.915 54.000 0.095 0.000 0.870 152 D CB -0.347 40.490 40.800 0.062 0.000 0.917 152 D HN 0.149 nan 8.370 nan 0.000 0.524 153 F N 1.966 121.921 119.950 0.009 0.000 2.563 153 F HA 0.011 4.538 4.527 -0.001 0.000 0.363 153 F C 0.128 175.933 175.800 0.008 0.000 1.123 153 F CA -0.293 57.706 58.000 -0.001 0.000 1.307 153 F CB 0.666 39.662 39.000 -0.007 0.000 1.115 153 F HN -0.372 nan 8.300 nan 0.000 0.592 154 V N 7.505 127.025 119.914 -0.658 0.000 2.407 154 V HA 0.236 4.356 4.120 -0.001 0.000 0.278 154 V C 0.088 175.897 176.094 -0.475 0.000 1.037 154 V CA -0.744 61.298 62.300 -0.430 0.000 0.900 154 V CB 1.136 32.757 31.823 -0.337 0.000 0.983 154 V HN 0.419 nan 8.190 nan 0.000 0.459 155 I N 6.025 126.503 120.570 -0.153 0.000 2.330 155 I HA 0.397 4.566 4.170 -0.001 0.000 0.286 155 I C -0.051 176.062 176.117 -0.005 0.000 1.025 155 I CA -0.062 61.208 61.300 -0.051 0.000 1.197 155 I CB 1.225 39.255 38.000 0.049 0.000 1.358 155 I HN 0.640 nan 8.210 nan 0.000 0.467 156 M N 5.797 125.407 119.600 0.016 0.000 2.300 156 M HA 0.687 5.166 4.480 -0.001 0.000 0.348 156 M C -0.630 175.742 176.300 0.120 0.000 1.151 156 M CA -0.449 54.905 55.300 0.090 0.000 1.046 156 M CB 1.797 34.477 32.600 0.134 0.000 1.647 156 M HN 0.628 nan 8.290 nan 0.000 0.451 157 A N 5.137 128.025 122.820 0.113 0.000 2.292 157 A HA 0.649 4.968 4.320 -0.001 0.000 0.319 157 A C -0.785 176.850 177.584 0.085 0.000 1.206 157 A CA -0.768 51.314 52.037 0.075 0.000 0.835 157 A CB 0.780 19.832 19.000 0.087 0.000 1.164 157 A HN 0.965 nan 8.150 nan 0.000 0.505 158 R N 1.336 121.815 120.500 -0.035 0.000 2.514 158 R HA 0.613 4.952 4.340 -0.001 0.000 0.301 158 R C -0.993 175.223 176.300 -0.140 0.000 0.962 158 R CA -0.084 55.876 56.100 -0.234 0.000 0.882 158 R CB 1.559 31.469 30.300 -0.651 0.000 1.143 158 R HN 0.641 nan 8.270 nan 0.000 0.452 159 T N 1.456 115.937 114.554 -0.121 0.000 2.824 159 T HA 0.242 4.592 4.350 -0.001 0.000 0.282 159 T C -0.392 174.237 174.700 -0.118 0.000 0.993 159 T CA -0.668 61.434 62.100 0.004 0.000 0.967 159 T CB 1.209 70.154 68.868 0.127 0.000 0.960 159 T HN 0.670 nan 8.240 nan 0.000 0.441 160 D N 3.611 123.960 120.400 -0.086 0.000 2.388 160 D HA 0.228 4.868 4.640 -0.001 0.000 0.221 160 D C 1.594 177.866 176.300 -0.048 0.000 1.133 160 D CA 0.006 53.943 54.000 -0.105 0.000 0.831 160 D CB 0.682 41.417 40.800 -0.107 0.000 0.962 160 D HN 0.672 nan 8.370 nan 0.000 0.502 161 A N 0.630 123.446 122.820 -0.006 0.000 2.066 161 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 161 A C 2.055 179.648 177.584 0.015 0.000 1.157 161 A CA 0.440 52.486 52.037 0.015 0.000 0.670 161 A CB -0.197 18.826 19.000 0.037 0.000 0.804 161 A HN 0.244 nan 8.150 nan 0.000 0.453 162 L N 0.158 121.395 121.223 0.023 0.000 1.990 162 L HA -0.193 4.146 4.340 -0.001 0.000 0.213 162 L C 2.590 179.462 176.870 0.002 0.000 1.072 162 L CA 2.567 57.426 54.840 0.031 0.000 0.755 162 L CB -0.816 41.263 42.059 0.034 0.000 0.889 162 L HN 0.324 nan 8.230 nan 0.000 0.432 163 A N -1.845 120.964 122.820 -0.018 0.000 2.067 163 A HA -0.041 4.279 4.320 -0.001 0.000 0.219 163 A C 2.098 179.675 177.584 -0.012 0.000 1.158 163 A CA 1.687 53.712 52.037 -0.019 0.000 0.661 163 A CB -0.666 18.314 19.000 -0.034 0.000 0.801 163 A HN 0.376 nan 8.150 nan 0.000 0.452 164 V N -0.703 119.204 119.914 -0.011 0.000 2.492 164 V HA -0.044 4.075 4.120 -0.001 0.000 0.241 164 V C 1.814 177.905 176.094 -0.004 0.000 1.041 164 V CA 1.654 63.950 62.300 -0.007 0.000 1.057 164 V CB -0.442 31.377 31.823 -0.007 0.000 0.711 164 V HN 0.617 nan 8.190 nan 0.000 0.468 165 E N -0.191 120.008 120.200 -0.002 0.000 2.526 165 E HA 0.454 4.804 4.350 -0.001 0.000 0.208 165 E C 0.844 177.439 176.600 -0.008 0.000 0.997 165 E CA 0.544 56.941 56.400 -0.004 0.000 0.961 165 E CB 1.178 30.876 29.700 -0.003 0.000 1.030 165 E HN 0.549 nan 8.360 nan 0.000 0.483 166 G N 1.365 110.163 108.800 -0.004 0.000 2.663 166 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.686 166 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.686 166 G C 0.084 174.979 174.900 -0.008 0.000 1.288 166 G CA -0.332 44.763 45.100 -0.009 0.000 0.836 166 G HN 0.076 nan 8.290 nan 0.000 0.584 167 L N 0.242 121.451 121.223 -0.022 0.000 1.989 167 L HA 0.026 4.366 4.340 -0.001 0.000 0.211 167 L C 2.497 179.294 176.870 -0.122 0.000 1.071 167 L CA 3.154 57.961 54.840 -0.054 0.000 0.749 167 L CB -0.645 41.366 42.059 -0.080 0.000 0.890 167 L HN 0.682 nan 8.230 nan 0.000 0.431 168 D N -0.155 120.179 120.400 -0.110 0.000 2.123 168 D HA -0.189 4.451 4.640 -0.001 0.000 0.196 168 D C 2.119 178.356 176.300 -0.106 0.000 0.992 168 D CA 1.614 55.540 54.000 -0.124 0.000 0.833 168 D CB -0.196 40.550 40.800 -0.090 0.000 0.954 168 D HN 0.533 nan 8.370 nan 0.000 0.455 169 A N 1.052 123.831 122.820 -0.068 0.000 1.969 169 A HA 0.041 4.361 4.320 -0.001 0.000 0.218 169 A C 2.318 179.871 177.584 -0.051 0.000 1.169 169 A CA 1.833 53.837 52.037 -0.054 0.000 0.635 169 A CB -0.469 18.512 19.000 -0.032 0.000 0.810 169 A HN 0.236 nan 8.150 nan 0.000 0.445 170 A N -0.056 122.754 122.820 -0.016 0.000 1.930 170 A HA -0.011 4.309 4.320 -0.001 0.000 0.217 170 A C 2.074 179.706 177.584 0.080 0.000 1.175 170 A CA 1.389 53.470 52.037 0.073 0.000 0.627 170 A CB -0.512 18.621 19.000 0.223 0.000 0.815 170 A HN 0.486 nan 8.150 nan 0.000 0.443 171 I N -0.824 119.668 120.570 -0.129 0.000 2.353 171 I HA -0.209 3.961 4.170 -0.001 0.000 0.248 171 I C 2.508 178.537 176.117 -0.147 0.000 1.119 171 I CA 1.605 62.744 61.300 -0.268 0.000 1.417 171 I CB -0.289 37.419 38.000 -0.486 0.000 1.078 171 I HN 0.502 nan 8.210 nan 0.000 0.421 172 E N 1.286 121.402 120.200 -0.139 0.000 2.077 172 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 172 E C 2.357 178.847 176.600 -0.183 0.000 0.989 172 E CA 1.196 57.521 56.400 -0.126 0.000 0.800 172 E CB 0.103 29.745 29.700 -0.097 0.000 0.746 172 E HN 0.328 nan 8.360 nan 0.000 0.452 173 R N -0.094 120.254 120.500 -0.253 0.000 2.081 173 R HA -0.088 4.252 4.340 -0.001 0.000 0.235 173 R C 2.427 178.174 176.300 -0.922 0.000 1.131 173 R CA 1.138 56.897 56.100 -0.568 0.000 0.960 173 R CB -0.318 29.666 30.300 -0.527 0.000 0.856 173 R HN 0.180 nan 8.270 nan 0.000 0.436 174 A N 1.076 123.618 122.820 -0.463 0.000 1.908 174 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 174 A C 2.031 179.552 177.584 -0.105 0.000 1.181 174 A CA 1.455 53.367 52.037 -0.208 0.000 0.627 174 A CB -0.445 18.668 19.000 0.188 0.000 0.818 174 A HN 0.368 nan 8.150 nan 0.000 0.445 175 Q N -0.887 118.856 119.800 -0.095 0.000 2.119 175 Q HA -0.059 4.281 4.340 -0.001 0.000 0.201 175 Q C 2.423 178.414 176.000 -0.016 0.000 0.972 175 Q CA 1.249 57.033 55.803 -0.032 0.000 0.847 175 Q CB -0.358 28.357 28.738 -0.039 0.000 0.903 175 Q HN 0.695 nan 8.270 nan 0.000 0.433 176 A N 0.262 123.041 122.820 -0.068 0.000 1.930 176 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 176 A C 1.639 179.333 177.584 0.184 0.000 1.175 176 A CA 1.103 53.157 52.037 0.029 0.000 0.627 176 A CB -0.601 18.407 19.000 0.014 0.000 0.815 176 A HN 0.330 nan 8.150 nan 0.000 0.443 177 Y N -0.246 120.076 120.300 0.037 0.000 2.200 177 Y HA -0.101 4.449 4.550 -0.001 0.000 0.290 177 Y C 2.647 178.571 175.900 0.040 0.000 1.137 177 Y CA 0.600 58.722 58.100 0.036 0.000 1.163 177 Y CB -1.217 37.266 38.460 0.038 0.000 0.988 177 Y HN 0.107 nan 8.280 nan 0.000 0.518 178 V N -0.060 119.976 119.914 0.204 0.000 2.453 178 V HA -0.203 3.916 4.120 -0.001 0.000 0.247 178 V C 2.321 178.475 176.094 0.100 0.000 1.048 178 V CA 1.900 64.280 62.300 0.133 0.000 1.049 178 V CB -0.473 31.413 31.823 0.106 0.000 0.672 178 V HN 0.184 nan 8.190 nan 0.000 0.457 179 E N 1.039 121.294 120.200 0.091 0.000 2.153 179 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 179 E C 2.017 178.661 176.600 0.072 0.000 0.988 179 E CA 1.417 57.858 56.400 0.068 0.000 0.811 179 E CB -0.383 29.351 29.700 0.056 0.000 0.746 179 E HN 0.544 nan 8.360 nan 0.000 0.466 180 A N -1.148 121.728 122.820 0.094 0.000 2.206 180 A HA 0.314 4.634 4.320 -0.001 0.000 0.211 180 A C 1.735 179.358 177.584 0.065 0.000 1.158 180 A CA 1.152 53.236 52.037 0.078 0.000 0.761 180 A CB -0.315 18.738 19.000 0.089 0.000 0.801 180 A HN 0.448 nan 8.150 nan 0.000 0.473 181 G N -2.531 106.312 108.800 0.072 0.000 2.260 181 G HA2 0.205 4.165 3.960 -0.001 0.000 0.179 181 G HA3 0.205 4.165 3.960 -0.001 0.000 0.179 181 G C 0.409 175.350 174.900 0.068 0.000 1.002 181 G CA -0.047 45.090 45.100 0.063 0.000 0.677 181 G HN 1.446 nan 8.290 nan 0.000 0.486 182 A N 0.559 123.428 122.820 0.083 0.000 2.546 182 A HA 0.534 4.854 4.320 -0.001 0.000 0.243 182 A C 1.082 178.715 177.584 0.081 0.000 1.063 182 A CA 1.298 53.387 52.037 0.085 0.000 0.757 182 A CB 0.134 19.208 19.000 0.123 0.000 0.991 182 A HN 0.506 nan 8.150 nan 0.000 0.503 183 E N 1.487 121.728 120.200 0.068 0.000 2.318 183 E HA 0.120 4.469 4.350 -0.001 0.000 0.193 183 E C 0.019 176.663 176.600 0.073 0.000 0.998 183 E CA 0.657 57.094 56.400 0.063 0.000 0.859 183 E CB 0.158 29.888 29.700 0.049 0.000 0.812 183 E HN 0.805 nan 8.360 nan 0.000 0.492 184 M N 0.519 120.169 119.600 0.082 0.000 2.569 184 M HA 0.390 4.869 4.480 -0.001 0.000 0.279 184 M C -1.682 174.684 176.300 0.109 0.000 1.253 184 M CA -0.979 54.376 55.300 0.092 0.000 0.867 184 M CB 2.783 35.443 32.600 0.100 0.000 1.727 184 M HN -0.087 nan 8.290 nan 0.000 0.467 185 L N 1.419 122.707 121.223 0.108 0.000 2.362 185 L HA 0.705 5.044 4.340 -0.001 0.000 0.271 185 L C -1.862 175.090 176.870 0.137 0.000 1.002 185 L CA -0.282 54.634 54.840 0.128 0.000 0.818 185 L CB 1.843 43.976 42.059 0.123 0.000 1.298 185 L HN 0.602 nan 8.230 nan 0.000 0.420 186 F N 6.983 126.886 119.950 -0.078 0.000 2.552 186 F HA 0.583 5.109 4.527 -0.001 0.000 0.369 186 F C -2.569 173.111 175.800 -0.200 0.000 1.112 186 F CA -3.132 54.782 58.000 -0.143 0.000 1.129 186 F CB 0.859 39.739 39.000 -0.199 0.000 1.360 186 F HN 0.288 nan 8.300 nan 0.000 0.473 187 P HA 0.136 nan 4.420 nan 0.000 0.284 187 P C -0.474 176.821 177.300 -0.008 0.000 1.343 187 P CA 0.010 62.912 63.100 -0.330 0.000 0.826 187 P CB 1.168 32.223 31.700 -1.076 0.000 0.956 188 E N 4.327 124.458 120.200 -0.115 0.000 2.366 188 E HA 0.384 4.733 4.350 -0.001 0.000 0.266 188 E C 0.350 176.898 176.600 -0.088 0.000 1.051 188 E CA -0.260 56.107 56.400 -0.055 0.000 0.884 188 E CB 0.076 29.563 29.700 -0.355 0.000 1.006 188 E HN 0.532 nan 8.360 nan 0.000 0.417 189 A N 4.476 127.256 122.820 -0.068 0.000 2.687 189 A HA -0.169 4.150 4.320 -0.001 0.000 0.299 189 A C 0.125 177.683 177.584 -0.044 0.000 1.497 189 A CA 0.495 52.418 52.037 -0.190 0.000 0.751 189 A CB -1.972 16.710 19.000 -0.530 0.000 1.048 189 A HN 0.455 nan 8.150 nan 0.000 0.464 190 I N 0.722 121.291 120.570 -0.001 0.000 2.692 190 I HA 0.103 4.273 4.170 -0.001 0.000 0.284 190 I C 1.879 178.015 176.117 0.032 0.000 1.159 190 I CA 1.303 62.537 61.300 -0.110 0.000 1.423 190 I CB 0.979 38.633 38.000 -0.577 0.000 1.380 190 I HN 0.721 nan 8.210 nan 0.000 0.580 191 T N 1.566 116.137 114.554 0.028 0.000 2.990 191 T HA 0.260 4.610 4.350 -0.001 0.000 0.250 191 T C 0.436 175.236 174.700 0.166 0.000 1.041 191 T CA -0.115 62.041 62.100 0.094 0.000 1.010 191 T CB 0.288 69.188 68.868 0.054 0.000 1.003 191 T HN 0.591 nan 8.240 nan 0.000 0.499 192 E N 0.462 120.735 120.200 0.121 0.000 2.256 192 E HA 0.439 4.788 4.350 -0.001 0.000 0.268 192 E C 0.322 176.935 176.600 0.023 0.000 0.877 192 E CA -0.567 55.923 56.400 0.151 0.000 0.757 192 E CB 2.572 32.308 29.700 0.060 0.000 1.183 192 E HN -0.064 nan 8.360 nan 0.000 0.418 193 L N 1.821 123.028 121.223 -0.027 0.000 2.021 193 L HA -0.306 4.033 4.340 -0.001 0.000 0.215 193 L C 2.190 178.991 176.870 -0.116 0.000 1.074 193 L CA 2.166 56.802 54.840 -0.340 0.000 0.760 193 L CB -0.315 41.505 42.059 -0.398 0.000 0.889 193 L HN 0.792 nan 8.230 nan 0.000 0.433 194 A N -0.645 122.133 122.820 -0.070 0.000 2.032 194 A HA -0.277 4.042 4.320 -0.001 0.000 0.221 194 A C 2.153 179.713 177.584 -0.040 0.000 1.165 194 A CA 1.958 53.965 52.037 -0.050 0.000 0.645 194 A CB -0.470 18.506 19.000 -0.041 0.000 0.807 194 A HN 0.521 nan 8.150 nan 0.000 0.453 195 M N -2.166 117.394 119.600 -0.065 0.000 2.159 195 M HA -0.153 4.326 4.480 -0.001 0.000 0.263 195 M C 2.015 178.368 176.300 0.089 0.000 1.063 195 M CA 1.453 56.729 55.300 -0.040 0.000 1.110 195 M CB -0.519 32.037 32.600 -0.072 0.000 1.374 195 M HN 0.525 nan 8.290 nan 0.000 0.411 196 Y N 0.076 120.435 120.300 0.100 0.000 2.181 196 Y HA -0.224 4.325 4.550 -0.001 0.000 0.288 196 Y C 2.649 178.606 175.900 0.095 0.000 1.146 196 Y CA 1.535 59.700 58.100 0.108 0.000 1.164 196 Y CB -0.693 37.745 38.460 -0.037 0.000 0.982 196 Y HN 0.147 nan 8.280 nan 0.000 0.515 197 R N 0.837 121.427 120.500 0.150 0.000 2.096 197 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 197 R C 1.938 178.258 176.300 0.033 0.000 1.127 197 R CA 1.684 57.803 56.100 0.030 0.000 0.968 197 R CB -0.528 29.718 30.300 -0.092 0.000 0.861 197 R HN 0.444 nan 8.270 nan 0.000 0.440 198 Q N -1.312 118.493 119.800 0.009 0.000 2.079 198 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 198 Q C 1.881 177.830 176.000 -0.087 0.000 0.974 198 Q CA 1.734 57.486 55.803 -0.085 0.000 0.840 198 Q CB -0.168 28.456 28.738 -0.190 0.000 0.898 198 Q HN 0.313 nan 8.270 nan 0.000 0.430 199 F N 0.390 120.348 119.950 0.013 0.000 2.146 199 F HA -0.172 4.354 4.527 -0.001 0.000 0.298 199 F C 2.358 178.188 175.800 0.049 0.000 1.096 199 F CA 1.048 59.066 58.000 0.030 0.000 1.275 199 F CB -0.526 38.511 39.000 0.061 0.000 1.008 199 F HN 0.069 nan 8.300 nan 0.000 0.480 200 A N 0.073 123.045 122.820 0.253 0.000 1.883 200 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 200 A C 1.976 179.639 177.584 0.133 0.000 1.186 200 A CA 2.169 54.318 52.037 0.186 0.000 0.624 200 A CB -0.874 18.247 19.000 0.202 0.000 0.822 200 A HN 0.291 nan 8.150 nan 0.000 0.444 201 D N -0.082 120.375 120.400 0.095 0.000 2.178 201 D HA -0.001 4.638 4.640 -0.001 0.000 0.202 201 D C 2.096 178.415 176.300 0.032 0.000 0.974 201 D CA 1.389 55.424 54.000 0.058 0.000 0.841 201 D CB -0.341 40.471 40.800 0.019 0.000 0.953 201 D HN 0.457 nan 8.370 nan 0.000 0.478 202 A N 0.518 123.347 122.820 0.016 0.000 1.970 202 A HA -0.035 4.284 4.320 -0.001 0.000 0.216 202 A C 2.281 179.882 177.584 0.029 0.000 1.170 202 A CA 1.432 53.466 52.037 -0.005 0.000 0.645 202 A CB -0.167 18.793 19.000 -0.067 0.000 0.816 202 A HN 0.235 nan 8.150 nan 0.000 0.447 203 V N -5.173 114.783 119.914 0.071 0.000 3.523 203 V HA 0.114 4.233 4.120 -0.001 0.000 0.255 203 V C 0.548 176.683 176.094 0.067 0.000 1.226 203 V CA 0.613 62.959 62.300 0.077 0.000 1.092 203 V CB -0.229 31.663 31.823 0.115 0.000 0.817 203 V HN 0.459 nan 8.190 nan 0.000 0.458 204 Q N 0.351 120.191 119.800 0.067 0.000 2.494 204 Q HA -0.158 4.181 4.340 -0.001 0.000 0.266 204 Q C 0.011 176.040 176.000 0.048 0.000 1.053 204 Q CA 1.220 57.054 55.803 0.051 0.000 1.029 204 Q CB -2.730 26.031 28.738 0.038 0.000 1.423 204 Q HN 1.236 nan 8.270 nan 0.000 0.516 205 V N -5.058 114.893 119.914 0.061 0.000 3.102 205 V HA 0.829 4.948 4.120 -0.001 0.000 0.312 205 V C -2.520 173.606 176.094 0.055 0.000 1.135 205 V CA -2.773 59.561 62.300 0.056 0.000 1.022 205 V CB 1.923 33.788 31.823 0.069 0.000 1.056 205 V HN -0.180 nan 8.190 nan 0.000 0.436 206 P HA 0.272 nan 4.420 nan 0.000 0.265 206 P C -0.797 176.525 177.300 0.037 0.000 1.193 206 P CA 0.238 63.355 63.100 0.027 0.000 0.765 206 P CB 0.138 31.851 31.700 0.022 0.000 0.823 207 I N 3.927 124.508 120.570 0.018 0.000 2.392 207 I HA 0.351 4.520 4.170 -0.001 0.000 0.295 207 I C 0.236 176.304 176.117 -0.081 0.000 0.985 207 I CA -0.663 60.642 61.300 0.010 0.000 1.221 207 I CB 1.133 39.167 38.000 0.056 0.000 1.366 207 I HN 0.298 nan 8.210 nan 0.000 0.467 208 L N 5.784 126.934 121.223 -0.122 0.000 2.307 208 L HA 0.785 5.124 4.340 -0.001 0.000 0.284 208 L C -0.245 176.405 176.870 -0.367 0.000 1.023 208 L CA -0.380 54.290 54.840 -0.284 0.000 0.810 208 L CB 1.524 43.353 42.059 -0.383 0.000 1.231 208 L HN 0.722 nan 8.230 nan 0.000 0.423 209 A N 3.466 126.011 122.820 -0.459 0.000 2.288 209 A HA 0.409 4.729 4.320 -0.001 0.000 0.320 209 A C -0.698 176.653 177.584 -0.389 0.000 1.217 209 A CA -0.628 51.141 52.037 -0.448 0.000 0.840 209 A CB 0.621 19.148 19.000 -0.788 0.000 1.179 209 A HN 0.718 nan 8.150 nan 0.000 0.504 210 N N 3.074 121.651 118.700 -0.204 0.000 2.521 210 N HA 0.172 4.912 4.740 -0.001 0.000 0.236 210 N C -0.475 175.009 175.510 -0.042 0.000 1.067 210 N CA -0.516 52.421 53.050 -0.188 0.000 0.939 210 N CB 0.119 38.658 38.487 0.087 0.000 1.201 210 N HN 0.421 nan 8.380 nan 0.000 0.511 211 I N 2.438 122.887 120.570 -0.202 0.000 2.204 211 I HA 0.081 4.250 4.170 -0.001 0.000 0.285 211 I C 1.067 177.144 176.117 -0.067 0.000 1.112 211 I CA -0.092 61.143 61.300 -0.109 0.000 1.502 211 I CB -1.379 36.529 38.000 -0.154 0.000 1.499 211 I HN 0.337 nan 8.210 nan 0.000 0.661 212 T N 2.610 117.122 114.554 -0.071 0.000 2.922 212 T HA 0.348 4.697 4.350 -0.001 0.000 0.285 212 T C 0.323 174.918 174.700 -0.174 0.000 1.005 212 T CA -0.278 61.770 62.100 -0.085 0.000 1.061 212 T CB 1.265 70.077 68.868 -0.094 0.000 1.007 212 T HN 0.385 nan 8.240 nan 0.000 0.502 213 E N 1.712 121.808 120.200 -0.173 0.000 2.345 213 E HA 0.419 4.769 4.350 -0.001 0.000 0.259 213 E C -0.074 176.353 176.600 -0.288 0.000 1.117 213 E CA -0.354 55.799 56.400 -0.411 0.000 0.913 213 E CB -0.007 29.272 29.700 -0.701 0.000 1.057 213 E HN 0.631 nan 8.360 nan 0.000 0.432 214 F N -0.726 119.190 119.950 -0.057 0.000 3.067 214 F HA -0.185 4.342 4.527 -0.001 0.000 0.279 214 F C 0.697 176.463 175.800 -0.056 0.000 0.945 214 F CA 0.980 58.956 58.000 -0.041 0.000 0.948 214 F CB -1.785 37.205 39.000 -0.017 0.000 0.898 214 F HN 0.485 nan 8.300 nan 0.000 0.746 215 G N -0.907 107.883 108.800 -0.017 0.000 3.247 215 G HA2 0.714 4.673 3.960 -0.001 0.000 0.226 215 G HA3 0.714 4.673 3.960 -0.001 0.000 0.226 215 G C 0.465 175.462 174.900 0.162 0.000 1.220 215 G CA -0.197 44.909 45.100 0.011 0.000 0.875 215 G HN 0.476 nan 8.290 nan 0.000 0.606 216 A N -0.941 122.141 122.820 0.436 0.000 2.218 216 A HA 0.444 4.763 4.320 -0.001 0.000 0.209 216 A C 0.947 178.630 177.584 0.166 0.000 1.168 216 A CA 0.840 53.019 52.037 0.236 0.000 0.804 216 A CB -0.183 18.921 19.000 0.172 0.000 0.834 216 A HN 0.419 nan 8.150 nan 0.000 0.482 217 T N 2.480 117.149 114.554 0.192 0.000 2.767 217 T HA 0.487 4.837 4.350 -0.001 0.000 0.284 217 T C -2.655 171.961 174.700 -0.139 0.000 0.973 217 T CA -1.000 61.160 62.100 0.100 0.000 0.996 217 T CB 1.496 70.514 68.868 0.250 0.000 0.927 217 T HN 0.049 nan 8.240 nan 0.000 0.456 218 P HA 0.160 nan 4.420 nan 0.000 0.271 218 P C -0.371 176.525 177.300 -0.673 0.000 1.233 218 P CA -0.458 62.278 63.100 -0.607 0.000 0.789 218 P CB 0.452 31.606 31.700 -0.910 0.000 0.951 219 L N 1.946 122.916 121.223 -0.421 0.000 2.384 219 L HA 0.209 4.549 4.340 -0.001 0.000 0.258 219 L C -0.047 176.726 176.870 -0.163 0.000 1.266 219 L CA -0.370 54.332 54.840 -0.230 0.000 1.162 219 L CB -1.127 40.851 42.059 -0.136 0.000 1.375 219 L HN 0.242 nan 8.230 nan 0.000 0.420 220 F N 0.578 120.558 119.950 0.050 0.000 2.471 220 F HA 0.136 4.662 4.527 -0.001 0.000 0.353 220 F C 1.515 177.343 175.800 0.048 0.000 1.113 220 F CA -0.590 57.438 58.000 0.048 0.000 1.262 220 F CB 0.546 39.578 39.000 0.053 0.000 1.146 220 F HN 0.319 nan 8.300 nan 0.000 0.578 221 T N -2.413 112.289 114.554 0.248 0.000 2.849 221 T HA 0.211 4.560 4.350 -0.001 0.000 0.284 221 T C 1.298 176.075 174.700 0.128 0.000 1.004 221 T CA -0.059 62.133 62.100 0.154 0.000 1.021 221 T CB 1.097 70.028 68.868 0.104 0.000 1.013 221 T HN 0.725 nan 8.240 nan 0.000 0.527 222 T N -1.426 113.191 114.554 0.104 0.000 2.881 222 T HA -0.109 4.240 4.350 -0.001 0.000 0.270 222 T C 1.243 175.962 174.700 0.032 0.000 1.068 222 T CA 1.155 63.296 62.100 0.068 0.000 1.131 222 T CB -0.529 68.383 68.868 0.073 0.000 0.871 222 T HN 0.603 nan 8.240 nan 0.000 0.479 223 D N 1.607 122.029 120.400 0.038 0.000 2.117 223 D HA -0.039 4.600 4.640 -0.001 0.000 0.198 223 D C 2.280 178.590 176.300 0.017 0.000 0.982 223 D CA 1.102 55.116 54.000 0.024 0.000 0.828 223 D CB -0.225 40.591 40.800 0.027 0.000 0.967 223 D HN 0.617 nan 8.370 nan 0.000 0.464 224 E N 0.337 120.557 120.200 0.033 0.000 2.077 224 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 224 E C 2.384 178.943 176.600 -0.068 0.000 0.989 224 E CA 0.463 56.867 56.400 0.007 0.000 0.800 224 E CB -0.076 29.671 29.700 0.078 0.000 0.746 224 E HN 0.257 nan 8.360 nan 0.000 0.452 225 L N 0.552 121.732 121.223 -0.072 0.000 2.083 225 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 225 L C 2.763 179.574 176.870 -0.097 0.000 1.083 225 L CA 1.036 55.783 54.840 -0.155 0.000 0.752 225 L CB -0.378 41.582 42.059 -0.164 0.000 0.899 225 L HN 0.080 nan 8.230 nan 0.000 0.433 226 R N 0.290 120.765 120.500 -0.042 0.000 2.096 226 R HA -0.165 4.174 4.340 -0.001 0.000 0.235 226 R C 2.574 178.901 176.300 0.046 0.000 1.127 226 R CA 1.654 57.752 56.100 -0.004 0.000 0.968 226 R CB -0.119 30.180 30.300 -0.001 0.000 0.861 226 R HN 0.451 nan 8.270 nan 0.000 0.440 227 S N -0.371 115.339 115.700 0.016 0.000 2.423 227 S HA -0.037 4.432 4.470 -0.001 0.000 0.231 227 S C 1.692 176.278 174.600 -0.023 0.000 1.014 227 S CA 0.877 59.088 58.200 0.019 0.000 0.965 227 S CB 0.097 63.290 63.200 -0.012 0.000 0.785 227 S HN 0.385 nan 8.310 nan 0.000 0.495 228 A N 0.208 123.002 122.820 -0.044 0.000 2.370 228 A HA 0.333 4.653 4.320 -0.001 0.000 0.238 228 A C 0.415 178.011 177.584 0.020 0.000 1.289 228 A CA -0.115 51.876 52.037 -0.077 0.000 0.885 228 A CB -1.094 17.870 19.000 -0.060 0.000 0.961 228 A HN 0.760 nan 8.150 nan 0.000 0.499 229 H N -1.997 117.051 119.070 -0.036 0.000 2.839 229 H HA -0.133 4.422 4.556 -0.001 0.000 0.298 229 H C -0.531 174.768 175.328 -0.048 0.000 1.224 229 H CA 0.029 56.059 56.048 -0.030 0.000 1.144 229 H CB -1.775 27.985 29.762 -0.003 0.000 1.372 229 H HN 0.265 nan 8.280 nan 0.000 0.408 230 V N 0.517 120.433 119.914 0.003 0.000 2.461 230 V HA 0.283 4.403 4.120 -0.001 0.000 0.275 230 V C 1.215 177.249 176.094 -0.099 0.000 1.047 230 V CA 0.889 63.121 62.300 -0.113 0.000 0.955 230 V CB 1.502 33.140 31.823 -0.307 0.000 0.988 230 V HN 0.536 nan 8.190 nan 0.000 0.471 231 A N 5.583 128.347 122.820 -0.094 0.000 2.030 231 A HA 0.375 4.694 4.320 -0.001 0.000 0.215 231 A C 0.774 178.291 177.584 -0.112 0.000 1.164 231 A CA 0.679 52.662 52.037 -0.090 0.000 0.697 231 A CB 0.079 19.038 19.000 -0.068 0.000 0.827 231 A HN 0.690 nan 8.150 nan 0.000 0.457 232 M N -0.830 118.683 119.600 -0.144 0.000 2.386 232 M HA 0.576 5.055 4.480 -0.001 0.000 0.293 232 M C -1.086 175.071 176.300 -0.238 0.000 1.120 232 M CA -0.304 54.903 55.300 -0.156 0.000 0.909 232 M CB 2.537 35.062 32.600 -0.124 0.000 1.661 232 M HN 0.079 nan 8.290 nan 0.000 0.452 233 A N 3.041 125.725 122.820 -0.226 0.000 2.291 233 A HA 0.781 5.101 4.320 -0.001 0.000 0.311 233 A C -1.495 175.739 177.584 -0.583 0.000 1.224 233 A CA -0.562 51.244 52.037 -0.385 0.000 0.821 233 A CB 0.717 19.581 19.000 -0.227 0.000 1.172 233 A HN 0.762 nan 8.150 nan 0.000 0.494 234 L N 2.681 123.472 121.223 -0.720 0.000 2.309 234 L HA 0.685 5.024 4.340 -0.001 0.000 0.282 234 L C -1.462 174.920 176.870 -0.814 0.000 1.036 234 L CA -0.223 54.207 54.840 -0.683 0.000 0.806 234 L CB 0.819 42.477 42.059 -0.668 0.000 1.220 234 L HN 0.583 nan 8.230 nan 0.000 0.429 235 Y N 6.201 126.416 120.300 -0.142 0.000 2.787 235 Y HA 0.364 4.913 4.550 -0.001 0.000 0.352 235 Y C -1.757 174.128 175.900 -0.025 0.000 1.027 235 Y CA -1.708 56.350 58.100 -0.070 0.000 1.219 235 Y CB 0.370 38.797 38.460 -0.055 0.000 1.110 235 Y HN 0.556 nan 8.280 nan 0.000 0.614 236 P HA -0.154 nan 4.420 nan 0.000 0.216 236 P C 0.636 178.094 177.300 0.264 0.000 1.150 236 P CA 1.622 64.857 63.100 0.224 0.000 0.837 236 P CB 0.833 32.674 31.700 0.235 0.000 0.786 237 L N -1.888 119.474 121.223 0.230 0.000 3.259 237 L HA 0.216 4.556 4.340 -0.001 0.000 0.292 237 L C 2.091 179.136 176.870 0.293 0.000 1.219 237 L CA 0.004 55.013 54.840 0.282 0.000 1.035 237 L CB -0.014 42.243 42.059 0.330 0.000 1.424 237 L HN -0.205 nan 8.230 nan 0.000 0.603 238 S N 1.416 117.240 115.700 0.207 0.000 2.368 238 S HA -0.306 4.163 4.470 -0.001 0.000 0.226 238 S C 2.233 176.918 174.600 0.142 0.000 1.044 238 S CA 2.009 60.298 58.200 0.148 0.000 1.062 238 S CB -0.229 63.027 63.200 0.094 0.000 0.931 238 S HN 0.545 nan 8.310 nan 0.000 0.440 239 A N 0.893 123.799 122.820 0.143 0.000 1.930 239 A HA -0.035 4.284 4.320 -0.001 0.000 0.217 239 A C 1.913 179.635 177.584 0.231 0.000 1.175 239 A CA 1.445 53.560 52.037 0.131 0.000 0.627 239 A CB -0.852 18.203 19.000 0.093 0.000 0.815 239 A HN 0.465 nan 8.150 nan 0.000 0.443 240 F N 1.114 121.143 119.950 0.131 0.000 2.095 240 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 240 F C 2.353 178.218 175.800 0.108 0.000 1.104 240 F CA 1.908 59.986 58.000 0.131 0.000 1.232 240 F CB -0.326 38.745 39.000 0.118 0.000 0.987 240 F HN 0.146 nan 8.300 nan 0.000 0.475 241 R N 0.158 120.701 120.500 0.073 0.000 2.081 241 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 241 R C 2.432 178.699 176.300 -0.055 0.000 1.131 241 R CA 1.327 57.394 56.100 -0.055 0.000 0.960 241 R CB -0.979 29.399 30.300 0.130 0.000 0.856 241 R HN 0.401 nan 8.270 nan 0.000 0.436 242 A N 1.859 124.687 122.820 0.013 0.000 1.929 242 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 242 A C 2.231 179.805 177.584 -0.015 0.000 1.176 242 A CA 1.317 53.356 52.037 0.003 0.000 0.628 242 A CB -0.490 18.520 19.000 0.017 0.000 0.816 242 A HN 0.419 nan 8.150 nan 0.000 0.444 243 M N -0.452 119.151 119.600 0.006 0.000 2.159 243 M HA -0.151 4.329 4.480 -0.001 0.000 0.263 243 M C 1.272 177.539 176.300 -0.056 0.000 1.063 243 M CA 2.296 57.612 55.300 0.027 0.000 1.110 243 M CB -0.567 32.135 32.600 0.171 0.000 1.374 243 M HN 0.240 nan 8.290 nan 0.000 0.411 244 N N 0.986 119.585 118.700 -0.168 0.000 2.142 244 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 244 N C 1.863 177.308 175.510 -0.108 0.000 1.023 244 N CA 1.544 54.476 53.050 -0.196 0.000 0.852 244 N CB -0.528 37.729 38.487 -0.383 0.000 0.998 244 N HN 0.451 nan 8.380 nan 0.000 0.424 245 R N 1.005 121.451 120.500 -0.090 0.000 2.081 245 R HA 0.048 4.388 4.340 -0.001 0.000 0.235 245 R C 1.969 178.254 176.300 -0.025 0.000 1.131 245 R CA 1.462 57.530 56.100 -0.053 0.000 0.960 245 R CB -0.488 29.780 30.300 -0.052 0.000 0.856 245 R HN 0.171 nan 8.270 nan 0.000 0.436 246 A N 0.305 123.108 122.820 -0.028 0.000 1.902 246 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 246 A C 2.364 179.920 177.584 -0.045 0.000 1.181 246 A CA 1.764 53.798 52.037 -0.005 0.000 0.623 246 A CB -1.002 17.991 19.000 -0.010 0.000 0.818 246 A HN 0.524 nan 8.150 nan 0.000 0.443 247 A N -0.457 122.295 122.820 -0.113 0.000 1.898 247 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 247 A C 2.040 179.431 177.584 -0.321 0.000 1.181 247 A CA 1.711 53.572 52.037 -0.292 0.000 0.620 247 A CB -0.543 18.309 19.000 -0.246 0.000 0.819 247 A HN 0.671 nan 8.150 nan 0.000 0.442 248 E N -0.916 119.242 120.200 -0.070 0.000 2.085 248 E HA -0.285 4.065 4.350 -0.001 0.000 0.194 248 E C 1.913 178.568 176.600 0.091 0.000 0.994 248 E CA 1.301 57.744 56.400 0.073 0.000 0.801 248 E CB -0.377 29.362 29.700 0.065 0.000 0.743 248 E HN 0.849 nan 8.360 nan 0.000 0.453 249 H N -0.261 118.778 119.070 -0.051 0.000 2.321 249 H HA -0.116 4.439 4.556 -0.001 0.000 0.300 249 H C 2.151 177.454 175.328 -0.041 0.000 1.087 249 H CA 1.613 57.639 56.048 -0.035 0.000 1.319 249 H CB 0.201 29.937 29.762 -0.044 0.000 1.379 249 H HN 0.109 nan 8.280 nan 0.000 0.501 250 V N 0.817 120.637 119.914 -0.156 0.000 2.287 250 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 250 V C 2.290 178.324 176.094 -0.100 0.000 1.053 250 V CA 1.881 64.047 62.300 -0.222 0.000 1.027 250 V CB -0.865 30.803 31.823 -0.259 0.000 0.646 250 V HN 0.444 nan 8.190 nan 0.000 0.447 251 Y N 0.907 121.184 120.300 -0.039 0.000 2.181 251 Y HA -0.165 4.384 4.550 -0.001 0.000 0.288 251 Y C 2.587 178.466 175.900 -0.035 0.000 1.146 251 Y CA 1.171 59.254 58.100 -0.029 0.000 1.164 251 Y CB -0.984 37.469 38.460 -0.011 0.000 0.982 251 Y HN 0.319 nan 8.280 nan 0.000 0.515 252 N N -0.204 118.576 118.700 0.133 0.000 2.106 252 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 252 N C 2.097 177.613 175.510 0.009 0.000 1.029 252 N CA 1.476 54.567 53.050 0.068 0.000 0.848 252 N CB -0.740 37.794 38.487 0.079 0.000 1.007 252 N HN 0.164 nan 8.380 nan 0.000 0.423 253 V N 2.016 121.888 119.914 -0.070 0.000 2.295 253 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 253 V C 2.476 178.538 176.094 -0.053 0.000 1.049 253 V CA 1.107 63.345 62.300 -0.104 0.000 1.024 253 V CB -0.500 31.170 31.823 -0.254 0.000 0.648 253 V HN 0.281 nan 8.190 nan 0.000 0.447 254 L N -0.441 120.762 121.223 -0.034 0.000 2.083 254 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 254 L C 2.758 179.633 176.870 0.009 0.000 1.083 254 L CA 1.644 56.481 54.840 -0.004 0.000 0.752 254 L CB -0.239 41.839 42.059 0.031 0.000 0.899 254 L HN 0.280 nan 8.230 nan 0.000 0.433 255 R N -0.129 120.383 120.500 0.020 0.000 2.073 255 R HA -0.138 4.202 4.340 -0.001 0.000 0.229 255 R C 2.207 178.510 176.300 0.005 0.000 1.120 255 R CA 1.559 57.666 56.100 0.013 0.000 0.967 255 R CB -0.204 30.106 30.300 0.017 0.000 0.862 255 R HN 0.445 nan 8.270 nan 0.000 0.436 256 Q N -0.588 119.214 119.800 0.003 0.000 2.137 256 Q HA -0.037 4.302 4.340 -0.001 0.000 0.198 256 Q C 1.528 177.526 176.000 -0.003 0.000 0.960 256 Q CA 1.364 57.168 55.803 0.001 0.000 0.847 256 Q CB 0.174 28.915 28.738 0.004 0.000 0.915 256 Q HN 0.447 nan 8.270 nan 0.000 0.448 257 E N -0.698 119.497 120.200 -0.008 0.000 2.400 257 E HA 0.065 4.414 4.350 -0.001 0.000 0.195 257 E C 0.712 177.308 176.600 -0.008 0.000 1.012 257 E CA 0.365 56.759 56.400 -0.010 0.000 0.875 257 E CB 0.628 30.318 29.700 -0.017 0.000 0.859 257 E HN 0.468 nan 8.360 nan 0.000 0.498 258 G N 1.930 110.726 108.800 -0.006 0.000 2.148 258 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.254 258 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.254 258 G C 0.262 175.158 174.900 -0.006 0.000 0.981 258 G CA 0.812 45.909 45.100 -0.004 0.000 0.670 258 G HN 0.337 nan 8.290 nan 0.000 0.528 259 T N -1.447 113.101 114.554 -0.010 0.000 2.893 259 T HA 0.478 4.828 4.350 -0.001 0.000 0.337 259 T C 0.464 175.150 174.700 -0.023 0.000 1.587 259 T CA 0.599 62.691 62.100 -0.013 0.000 1.066 259 T CB 1.282 70.142 68.868 -0.013 0.000 1.414 259 T HN 0.591 nan 8.240 nan 0.000 0.488 260 Q N 2.553 122.337 119.800 -0.026 0.000 2.280 260 Q HA 0.241 4.581 4.340 -0.001 0.000 0.201 260 Q C 1.111 177.085 176.000 -0.042 0.000 0.890 260 Q CA -0.064 55.713 55.803 -0.043 0.000 0.947 260 Q CB 0.033 28.747 28.738 -0.040 0.000 1.081 260 Q HN 0.715 nan 8.270 nan 0.000 0.502 261 K N 1.483 121.864 120.400 -0.031 0.000 2.089 261 K HA -0.166 4.153 4.320 -0.001 0.000 0.210 261 K C 2.051 178.635 176.600 -0.027 0.000 1.048 261 K CA 2.089 58.361 56.287 -0.025 0.000 0.926 261 K CB -0.086 32.403 32.500 -0.018 0.000 0.714 261 K HN 0.434 nan 8.250 nan 0.000 0.448 262 S N 0.157 115.838 115.700 -0.032 0.000 2.555 262 S HA -0.036 4.433 4.470 -0.001 0.000 0.230 262 S C 1.540 176.121 174.600 -0.031 0.000 0.978 262 S CA 0.771 58.956 58.200 -0.026 0.000 0.934 262 S CB -0.070 63.115 63.200 -0.024 0.000 0.766 262 S HN 0.180 nan 8.310 nan 0.000 0.533 263 V N -2.555 117.326 119.914 -0.055 0.000 3.346 263 V HA 0.437 4.556 4.120 -0.001 0.000 0.309 263 V C 1.523 177.597 176.094 -0.033 0.000 1.457 263 V CA -0.414 61.853 62.300 -0.054 0.000 1.069 263 V CB -0.671 31.062 31.823 -0.150 0.000 0.944 263 V HN 0.252 nan 8.190 nan 0.000 0.449 264 I N 3.527 124.079 120.570 -0.029 0.000 2.264 264 I HA -0.201 3.969 4.170 -0.001 0.000 0.248 264 I C 2.292 178.399 176.117 -0.017 0.000 1.111 264 I CA 2.499 63.783 61.300 -0.026 0.000 1.382 264 I CB -0.971 37.014 38.000 -0.024 0.000 1.060 264 I HN 0.636 nan 8.210 nan 0.000 0.418 265 D N -0.316 120.079 120.400 -0.007 0.000 2.378 265 D HA -0.148 4.491 4.640 -0.001 0.000 0.222 265 D C 1.614 177.917 176.300 0.004 0.000 0.980 265 D CA 1.129 55.128 54.000 -0.002 0.000 0.907 265 D CB -0.632 40.170 40.800 0.003 0.000 0.899 265 D HN 0.405 nan 8.370 nan 0.000 0.527 266 T N -3.455 111.104 114.554 0.010 0.000 3.069 266 T HA 0.247 4.596 4.350 -0.001 0.000 0.252 266 T C 0.603 175.304 174.700 0.002 0.000 1.053 266 T CA -0.548 61.562 62.100 0.018 0.000 0.964 266 T CB -0.288 68.614 68.868 0.057 0.000 1.005 266 T HN 0.018 nan 8.240 nan 0.000 0.532 267 M N 2.147 121.740 119.600 -0.010 0.000 2.363 267 M HA 0.365 4.845 4.480 -0.001 0.000 0.343 267 M C 0.027 176.316 176.300 -0.019 0.000 1.165 267 M CA -0.721 54.568 55.300 -0.018 0.000 1.046 267 M CB 1.964 34.547 32.600 -0.029 0.000 1.648 267 M HN 0.154 nan 8.290 nan 0.000 0.452 268 Q N 2.405 122.195 119.800 -0.016 0.000 2.311 268 Q HA 0.116 4.455 4.340 -0.001 0.000 0.272 268 Q C -0.335 175.644 176.000 -0.033 0.000 1.012 268 Q CA -0.118 55.676 55.803 -0.015 0.000 0.891 268 Q CB 0.863 29.600 28.738 -0.002 0.000 1.201 268 Q HN 0.794 nan 8.270 nan 0.000 0.391 269 T N 0.888 115.417 114.554 -0.042 0.000 2.828 269 T HA 0.132 4.482 4.350 -0.001 0.000 0.290 269 T C 0.965 175.593 174.700 -0.119 0.000 1.019 269 T CA -0.414 61.643 62.100 -0.071 0.000 1.031 269 T CB 1.126 69.957 68.868 -0.062 0.000 1.001 269 T HN 0.869 nan 8.240 nan 0.000 0.531 270 R N 0.719 121.102 120.500 -0.195 0.000 2.096 270 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 270 R C 1.858 177.872 176.300 -0.476 0.000 1.127 270 R CA 1.532 57.397 56.100 -0.392 0.000 0.968 270 R CB -0.357 29.655 30.300 -0.480 0.000 0.861 270 R HN 0.676 nan 8.270 nan 0.000 0.440 271 N N 0.873 119.421 118.700 -0.253 0.000 2.188 271 N HA -0.154 4.586 4.740 -0.001 0.000 0.184 271 N C 1.381 176.895 175.510 0.006 0.000 1.018 271 N CA 1.411 54.405 53.050 -0.093 0.000 0.858 271 N CB -0.117 38.364 38.487 -0.010 0.000 0.989 271 N HN 0.455 nan 8.380 nan 0.000 0.426 272 E N 0.510 120.700 120.200 -0.016 0.000 2.072 272 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 272 E C 1.899 178.532 176.600 0.055 0.000 0.985 272 E CA 0.421 56.837 56.400 0.028 0.000 0.801 272 E CB -0.094 29.611 29.700 0.009 0.000 0.750 272 E HN 0.110 nan 8.360 nan 0.000 0.452 273 L N 0.512 121.747 121.223 0.020 0.000 2.017 273 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 273 L C 2.084 179.084 176.870 0.216 0.000 1.073 273 L CA 1.753 56.643 54.840 0.083 0.000 0.745 273 L CB -0.633 41.450 42.059 0.039 0.000 0.894 273 L HN 0.096 nan 8.230 nan 0.000 0.432 274 Y N 0.305 120.582 120.300 -0.040 0.000 2.207 274 Y HA -0.176 4.374 4.550 -0.001 0.000 0.287 274 Y C 2.710 178.655 175.900 0.075 0.000 1.156 274 Y CA 1.150 59.219 58.100 -0.052 0.000 1.182 274 Y CB -0.742 37.577 38.460 -0.235 0.000 0.979 274 Y HN 0.318 nan 8.280 nan 0.000 0.521 275 E N -0.240 120.118 120.200 0.265 0.000 2.072 275 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 275 E C 2.369 179.065 176.600 0.160 0.000 0.985 275 E CA 1.398 57.924 56.400 0.209 0.000 0.801 275 E CB -0.464 29.334 29.700 0.163 0.000 0.750 275 E HN 0.509 nan 8.360 nan 0.000 0.452 276 S N 0.894 116.678 115.700 0.139 0.000 2.423 276 S HA -0.103 4.366 4.470 -0.001 0.000 0.231 276 S C 1.957 176.628 174.600 0.118 0.000 1.014 276 S CA 1.037 59.307 58.200 0.116 0.000 0.965 276 S CB -0.553 62.708 63.200 0.102 0.000 0.785 276 S HN 0.424 nan 8.310 nan 0.000 0.495 277 I N -2.644 118.003 120.570 0.128 0.000 3.941 277 I HA 0.383 4.552 4.170 -0.001 0.000 0.335 277 I C -0.296 175.895 176.117 0.124 0.000 1.402 277 I CA -0.515 60.844 61.300 0.099 0.000 1.112 277 I CB -0.470 37.564 38.000 0.056 0.000 1.043 277 I HN -0.039 nan 8.210 nan 0.000 0.395 278 N N 1.609 120.407 118.700 0.163 0.000 2.740 278 N HA -0.306 4.433 4.740 -0.001 0.000 0.248 278 N C 0.493 176.135 175.510 0.220 0.000 1.062 278 N CA 1.153 54.323 53.050 0.200 0.000 0.704 278 N CB -1.632 36.982 38.487 0.211 0.000 0.968 278 N HN 0.720 nan 8.380 nan 0.000 0.547 279 Y N 0.505 120.776 120.300 -0.049 0.000 2.030 279 Y HA -0.289 4.261 4.550 -0.001 0.000 0.274 279 Y C 2.073 177.842 175.900 -0.218 0.000 1.153 279 Y CA 2.214 60.132 58.100 -0.304 0.000 1.115 279 Y CB -0.682 37.274 38.460 -0.840 0.000 0.969 279 Y HN 0.330 nan 8.280 nan 0.000 0.488 280 Y N 0.316 120.777 120.300 0.268 0.000 2.315 280 Y HA -0.305 4.244 4.550 -0.001 0.000 0.288 280 Y C 2.822 178.749 175.900 0.045 0.000 1.154 280 Y CA 1.555 59.757 58.100 0.171 0.000 1.229 280 Y CB -0.488 38.103 38.460 0.218 0.000 0.980 280 Y HN 0.335 nan 8.280 nan 0.000 0.540 281 Q N -0.618 119.282 119.800 0.166 0.000 2.124 281 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 281 Q C 1.534 177.503 176.000 -0.053 0.000 0.977 281 Q CA 1.715 57.550 55.803 0.053 0.000 0.850 281 Q CB -0.238 28.518 28.738 0.030 0.000 0.901 281 Q HN 0.562 nan 8.270 nan 0.000 0.429 282 Y N 0.897 121.099 120.300 -0.164 0.000 2.130 282 Y HA -0.138 4.412 4.550 -0.001 0.000 0.287 282 Y C 2.320 178.084 175.900 -0.227 0.000 1.124 282 Y CA 1.492 59.461 58.100 -0.219 0.000 1.118 282 Y CB -0.136 38.128 38.460 -0.327 0.000 0.994 282 Y HN 0.140 nan 8.280 nan 0.000 0.497 283 E N 0.200 120.297 120.200 -0.172 0.000 2.108 283 E HA -0.347 4.003 4.350 -0.001 0.000 0.203 283 E C 2.053 178.642 176.600 -0.017 0.000 1.022 283 E CA 1.790 58.108 56.400 -0.137 0.000 0.823 283 E CB -0.236 29.391 29.700 -0.122 0.000 0.744 283 E HN 0.543 nan 8.360 nan 0.000 0.456 284 E N 0.669 120.881 120.200 0.020 0.000 2.267 284 E HA -0.138 4.211 4.350 -0.001 0.000 0.197 284 E C 0.261 176.857 176.600 -0.006 0.000 0.998 284 E CA 0.855 57.270 56.400 0.026 0.000 0.830 284 E CB 0.256 29.978 29.700 0.037 0.000 0.751 284 E HN 0.072 nan 8.360 nan 0.000 0.491 285 K N 0.000 120.382 120.400 -0.030 0.000 2.780 285 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 285 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 285 K CB 0.000 32.451 32.500 -0.081 0.000 1.064 285 K HN 0.000 nan 8.250 nan 0.000 0.543