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 2osu_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXKELIKEXX XXXNPALQLH DWVEYYRPFA ANGQSANYIP ALGKVNDSQL DATA SEQUENCE GICVLEPDGT XIHAGDWNVS FTXQSISKVI SFIAACXSRG IPYVLDRVDV DATA SEQUENCE EPXXXXXXXX XXXXXXXXGK PFNPXINAGA LTIASILPGE SAYEKLEFLY DATA SEQUENCE SVXETLIGKR PRIHEEVFRS EWETAHRNRA LAYYLKETNF LEAEVEETLE DATA SEQUENCE VYLKQCAXES TTEDIALIGL ILAHDGYHPI RHEQVIPKDV AKLAKALXLT DATA SEQUENCE CGXYNASGKY AAFVGVPAKS GVSGGIXALV PPSXXXXQPF QSGCGIGIYG DATA SEQUENCE PAIDEYGNSL TGGXLLKHXA QEWELSIF 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.587 177.584 0.006 0.000 1.274 0 A CA 0.000 52.041 52.037 0.006 0.000 0.836 0 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 E N 3.578 123.783 120.200 0.008 0.000 2.343 3 E HA 0.472 4.822 4.350 -0.000 0.000 0.257 3 E C -1.053 175.553 176.600 0.009 0.000 1.079 3 E CA -1.120 55.286 56.400 0.009 0.000 0.891 3 E CB 1.146 30.852 29.700 0.009 0.000 1.732 3 E HN 0.282 nan 8.360 nan 0.000 0.465 4 L N 0.035 121.264 121.223 0.010 0.000 2.421 4 L HA 0.577 4.917 4.340 -0.000 0.000 0.267 4 L C -0.365 176.508 176.870 0.005 0.000 1.036 4 L CA -1.525 53.320 54.840 0.008 0.000 0.829 4 L CB 0.771 42.837 42.059 0.012 0.000 1.437 4 L HN 0.541 nan 8.230 nan 0.000 0.488 5 I N -0.710 119.860 120.570 0.001 0.000 2.359 5 I HA 0.385 4.555 4.170 -0.000 0.000 0.294 5 I C -0.172 175.945 176.117 0.000 0.000 0.987 5 I CA -0.825 60.474 61.300 -0.002 0.000 1.225 5 I CB 0.712 38.707 38.000 -0.008 0.000 1.366 5 I HN 0.318 nan 8.210 nan 0.000 0.466 6 K N 4.967 125.368 120.400 0.002 0.000 2.382 6 K HA 0.161 4.481 4.320 -0.000 0.000 0.275 6 K C 0.170 176.771 176.600 0.001 0.000 1.009 6 K CA 0.088 56.377 56.287 0.004 0.000 0.970 6 K CB 0.724 33.227 32.500 0.005 0.000 0.934 6 K HN 0.796 nan 8.250 nan 0.000 0.479 14 P HA -0.077 nan 4.420 nan 0.000 0.218 14 P C 0.958 178.260 177.300 0.004 0.000 1.149 14 P CA 0.929 63.982 63.100 -0.078 0.000 0.817 14 P CB 0.343 31.790 31.700 -0.423 0.000 0.785 15 A N -0.618 122.166 122.820 -0.060 0.000 1.872 15 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 15 A C 2.205 179.752 177.584 -0.062 0.000 1.187 15 A CA 1.175 53.178 52.037 -0.058 0.000 0.614 15 A CB -1.521 17.422 19.000 -0.095 0.000 0.826 15 A HN 0.082 nan 8.150 nan 0.000 0.442 16 L N -0.631 120.544 121.223 -0.080 0.000 1.989 16 L HA -0.289 4.051 4.340 -0.000 0.000 0.211 16 L C 2.963 179.745 176.870 -0.146 0.000 1.071 16 L CA 1.799 56.592 54.840 -0.077 0.000 0.749 16 L CB -0.798 41.220 42.059 -0.068 0.000 0.890 16 L HN 0.496 nan 8.230 nan 0.000 0.431 17 Q N -0.084 119.550 119.800 -0.278 0.000 2.062 17 Q HA -0.273 4.066 4.340 -0.000 0.000 0.209 17 Q C 2.351 177.715 176.000 -1.061 0.000 0.996 17 Q CA 1.705 57.034 55.803 -0.790 0.000 0.859 17 Q CB -0.375 27.880 28.738 -0.806 0.000 0.920 17 Q HN 0.513 nan 8.270 nan 0.000 0.415 18 L N -0.435 120.490 121.223 -0.495 0.000 2.127 18 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 18 L C 2.488 179.350 176.870 -0.013 0.000 1.089 18 L CA 1.485 56.231 54.840 -0.156 0.000 0.757 18 L CB -0.484 41.633 42.059 0.097 0.000 0.899 18 L HN 0.382 nan 8.230 nan 0.000 0.434 19 H N -0.036 118.978 119.070 -0.094 0.000 2.357 19 H HA -0.170 4.386 4.556 -0.000 0.000 0.301 19 H C 1.866 177.198 175.328 0.006 0.000 1.082 19 H CA 1.912 57.955 56.048 -0.009 0.000 1.342 19 H CB 0.131 29.884 29.762 -0.015 0.000 1.389 19 H HN 0.200 nan 8.280 nan 0.000 0.511 20 D N -0.263 120.108 120.400 -0.048 0.000 2.117 20 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 20 D C 1.734 178.080 176.300 0.076 0.000 0.982 20 D CA 0.874 54.861 54.000 -0.022 0.000 0.828 20 D CB -0.383 40.417 40.800 -0.000 0.000 0.967 20 D HN 0.536 nan 8.370 nan 0.000 0.464 21 W N 0.943 122.195 121.300 -0.080 0.000 2.436 21 W HA 0.009 4.669 4.660 0.000 0.000 0.284 21 W C 2.214 178.761 176.519 0.046 0.000 1.225 21 W CA -0.028 57.242 57.345 -0.124 0.000 1.271 21 W CB -1.252 28.110 29.460 -0.164 0.000 1.114 21 W HN -0.131 nan 8.180 nan 0.000 0.559 22 V N 0.598 120.653 119.914 0.235 0.000 2.307 22 V HA -0.223 3.896 4.120 -0.000 0.000 0.245 22 V C 2.397 178.551 176.094 0.100 0.000 1.045 22 V CA 1.820 64.226 62.300 0.177 0.000 1.024 22 V CB -0.604 31.292 31.823 0.123 0.000 0.651 22 V HN -0.019 nan 8.190 nan 0.000 0.449 23 E N -0.662 119.531 120.200 -0.012 0.000 2.153 23 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 23 E C 1.989 178.613 176.600 0.040 0.000 0.988 23 E CA 1.480 57.865 56.400 -0.024 0.000 0.811 23 E CB -0.301 29.334 29.700 -0.110 0.000 0.746 23 E HN 0.782 nan 8.360 nan 0.000 0.466 24 Y N -0.175 120.089 120.300 -0.061 0.000 2.184 24 Y HA -0.233 4.317 4.550 -0.000 0.000 0.290 24 Y C 1.785 177.669 175.900 -0.025 0.000 1.129 24 Y CA 1.500 59.524 58.100 -0.127 0.000 1.144 24 Y CB -0.262 37.997 38.460 -0.336 0.000 0.995 24 Y HN -0.030 nan 8.280 nan 0.000 0.513 25 Y N -0.136 120.280 120.300 0.193 0.000 2.519 25 Y HA 0.071 4.621 4.550 -0.000 0.000 0.287 25 Y C 2.564 178.578 175.900 0.190 0.000 1.128 25 Y CA 0.595 58.787 58.100 0.154 0.000 1.282 25 Y CB -0.511 37.989 38.460 0.067 0.000 1.027 25 Y HN 0.039 nan 8.280 nan 0.000 0.551 26 R N 0.579 121.215 120.500 0.227 0.000 2.094 26 R HA -0.174 4.165 4.340 -0.000 0.000 0.239 26 R C -0.798 175.562 176.300 0.100 0.000 1.137 26 R CA 1.904 58.085 56.100 0.135 0.000 0.943 26 R CB -1.325 29.019 30.300 0.073 0.000 0.850 26 R HN 0.196 nan 8.270 nan 0.000 0.433 27 P HA -0.139 nan 4.420 nan 0.000 0.222 27 P C 0.426 177.662 177.300 -0.106 0.000 1.142 27 P CA 1.202 64.247 63.100 -0.092 0.000 0.788 27 P CB -0.110 31.448 31.700 -0.238 0.000 0.767 28 F N -0.593 119.332 119.950 -0.042 0.000 2.748 28 F HA 0.082 4.609 4.527 -0.000 0.000 0.299 28 F C 2.219 178.009 175.800 -0.017 0.000 1.154 28 F CA 0.465 58.453 58.000 -0.021 0.000 1.446 28 F CB -0.963 38.051 39.000 0.024 0.000 1.112 28 F HN -0.103 nan 8.300 nan 0.000 0.584 29 A N 0.061 122.960 122.820 0.131 0.000 2.225 29 A HA 0.046 4.366 4.320 -0.000 0.000 0.215 29 A C 2.284 179.880 177.584 0.021 0.000 1.164 29 A CA 1.190 53.261 52.037 0.056 0.000 0.710 29 A CB -0.912 18.100 19.000 0.020 0.000 0.780 29 A HN 0.264 nan 8.150 nan 0.000 0.473 30 A N -0.273 122.549 122.820 0.004 0.000 2.206 30 A HA -0.016 4.304 4.320 -0.000 0.000 0.211 30 A C 1.502 179.084 177.584 -0.004 0.000 1.158 30 A CA 0.988 53.014 52.037 -0.018 0.000 0.761 30 A CB -0.267 18.701 19.000 -0.053 0.000 0.801 30 A HN 0.489 nan 8.150 nan 0.000 0.473 31 N N -0.320 118.396 118.700 0.026 0.000 2.280 31 N HA 0.134 4.874 4.740 -0.000 0.000 0.192 31 N C 0.813 176.341 175.510 0.031 0.000 1.109 31 N CA 0.900 53.971 53.050 0.036 0.000 0.855 31 N CB 0.636 39.170 38.487 0.078 0.000 0.974 31 N HN 0.451 nan 8.380 nan 0.000 0.482 32 G N -0.769 108.046 108.800 0.025 0.000 3.262 32 G HA2 0.642 4.601 3.960 -0.000 0.000 0.229 32 G HA3 0.642 4.601 3.960 -0.000 0.000 0.229 32 G C -0.975 173.926 174.900 0.001 0.000 1.280 32 G CA -0.174 44.934 45.100 0.014 0.000 0.951 32 G HN -0.002 nan 8.290 nan 0.000 0.589 33 Q N -1.217 118.581 119.800 -0.003 0.000 2.534 33 Q HA 0.449 4.789 4.340 -0.000 0.000 0.290 33 Q C -0.555 175.436 176.000 -0.014 0.000 0.991 33 Q CA -0.763 55.034 55.803 -0.009 0.000 0.783 33 Q CB 2.367 31.101 28.738 -0.006 0.000 1.470 33 Q HN 0.806 nan 8.270 nan 0.000 0.406 34 S N -0.056 115.632 115.700 -0.020 0.000 2.624 34 S HA 0.632 5.102 4.470 -0.000 0.000 0.263 34 S C 0.113 174.699 174.600 -0.023 0.000 1.287 34 S CA -0.482 57.703 58.200 -0.026 0.000 0.990 34 S CB 0.966 64.150 63.200 -0.026 0.000 0.950 34 S HN 0.675 nan 8.310 nan 0.000 0.561 35 A N 1.285 124.081 122.820 -0.040 0.000 2.524 35 A HA 0.238 4.558 4.320 -0.000 0.000 0.250 35 A C 0.787 178.320 177.584 -0.085 0.000 1.078 35 A CA -0.370 51.627 52.037 -0.067 0.000 0.761 35 A CB -0.842 18.050 19.000 -0.180 0.000 1.012 35 A HN 0.944 nan 8.150 nan 0.000 0.500 36 N N 0.595 119.289 118.700 -0.011 0.000 2.251 36 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 36 N C 1.490 176.996 175.510 -0.007 0.000 1.019 36 N CA 1.784 54.836 53.050 0.003 0.000 0.862 36 N CB -0.300 38.216 38.487 0.049 0.000 0.992 36 N HN 0.939 nan 8.380 nan 0.000 0.429 37 Y N 0.472 120.759 120.300 -0.023 0.000 2.421 37 Y HA 0.156 4.706 4.550 -0.000 0.000 0.292 37 Y C 0.064 175.947 175.900 -0.028 0.000 1.136 37 Y CA 0.263 58.347 58.100 -0.025 0.000 1.255 37 Y CB -0.509 37.935 38.460 -0.027 0.000 0.991 37 Y HN -0.117 nan 8.280 nan 0.000 0.552 38 I N 3.211 123.489 120.570 -0.487 0.000 2.291 38 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 38 I C -1.792 174.218 176.117 -0.179 0.000 1.050 38 I CA -2.174 58.940 61.300 -0.309 0.000 1.245 38 I CB 1.276 39.042 38.000 -0.389 0.000 1.405 38 I HN -0.085 nan 8.210 nan 0.000 0.478 39 P HA -0.172 nan 4.420 nan 0.000 0.217 39 P C 1.419 178.679 177.300 -0.067 0.000 1.150 39 P CA 0.969 64.030 63.100 -0.064 0.000 0.832 39 P CB 0.288 31.965 31.700 -0.038 0.000 0.787 40 A N -1.105 121.666 122.820 -0.083 0.000 2.121 40 A HA -0.065 4.254 4.320 -0.000 0.000 0.218 40 A C 2.098 179.621 177.584 -0.102 0.000 1.154 40 A CA 0.999 52.983 52.037 -0.089 0.000 0.679 40 A CB -1.375 17.555 19.000 -0.116 0.000 0.795 40 A HN 0.143 nan 8.150 nan 0.000 0.458 41 L N -1.291 119.865 121.223 -0.113 0.000 2.249 41 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 41 L C 2.194 179.029 176.870 -0.058 0.000 1.090 41 L CA 0.706 55.491 54.840 -0.091 0.000 0.802 41 L CB -0.333 41.648 42.059 -0.130 0.000 0.947 41 L HN 0.476 nan 8.230 nan 0.000 0.453 42 G N -0.204 108.557 108.800 -0.065 0.000 3.375 42 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.247 42 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.247 42 G C 0.963 175.851 174.900 -0.020 0.000 1.343 42 G CA 0.186 45.261 45.100 -0.041 0.000 1.368 42 G HN 0.185 nan 8.290 nan 0.000 0.549 43 K N -0.866 119.527 120.400 -0.011 0.000 2.554 43 K HA 0.247 4.566 4.320 -0.000 0.000 0.211 43 K C 0.246 176.857 176.600 0.018 0.000 1.226 43 K CA -0.114 56.174 56.287 0.002 0.000 1.025 43 K CB 1.136 33.635 32.500 -0.001 0.000 1.021 43 K HN 0.110 nan 8.250 nan 0.000 0.600 44 V N 2.223 122.153 119.914 0.026 0.000 2.686 44 V HA 0.134 4.253 4.120 -0.000 0.000 0.295 44 V C 0.205 176.320 176.094 0.035 0.000 1.057 44 V CA -1.030 61.302 62.300 0.053 0.000 1.012 44 V CB 1.295 33.175 31.823 0.095 0.000 1.006 44 V HN 0.260 nan 8.190 nan 0.000 0.477 45 N N 2.701 121.427 118.700 0.043 0.000 2.386 45 N HA -0.080 4.660 4.740 -0.000 0.000 0.273 45 N C 0.716 176.223 175.510 -0.005 0.000 1.331 45 N CA 0.418 53.482 53.050 0.023 0.000 0.891 45 N CB 0.512 39.020 38.487 0.034 0.000 1.139 45 N HN 0.687 nan 8.380 nan 0.000 0.487 46 D N 1.180 121.570 120.400 -0.017 0.000 2.219 46 D HA -0.079 4.560 4.640 -0.000 0.000 0.205 46 D C 1.188 177.457 176.300 -0.052 0.000 0.970 46 D CA 0.981 54.958 54.000 -0.039 0.000 0.851 46 D CB 0.241 41.026 40.800 -0.025 0.000 0.943 46 D HN 0.461 nan 8.370 nan 0.000 0.488 47 S N -0.847 114.834 115.700 -0.031 0.000 2.593 47 S HA 0.080 4.549 4.470 -0.000 0.000 0.217 47 S C 0.374 174.960 174.600 -0.023 0.000 0.966 47 S CA -0.228 57.960 58.200 -0.022 0.000 0.914 47 S CB -0.046 63.149 63.200 -0.008 0.000 0.776 47 S HN 0.227 nan 8.310 nan 0.000 0.523 48 Q N 1.189 120.959 119.800 -0.049 0.000 2.364 48 Q HA 0.349 4.688 4.340 -0.000 0.000 0.267 48 Q C -0.747 175.192 176.000 -0.102 0.000 0.999 48 Q CA 0.519 56.294 55.803 -0.046 0.000 0.886 48 Q CB 0.778 29.497 28.738 -0.031 0.000 1.243 48 Q HN 0.300 nan 8.270 nan 0.000 0.415 49 L N 1.238 122.458 121.223 -0.005 0.000 2.562 49 L HA 0.684 5.024 4.340 -0.000 0.000 0.266 49 L C -1.146 175.804 176.870 0.134 0.000 0.949 49 L CA -0.229 54.624 54.840 0.022 0.000 0.879 49 L CB 1.840 43.937 42.059 0.062 0.000 1.278 49 L HN 0.805 nan 8.230 nan 0.000 0.404 50 G N 4.181 113.095 108.800 0.191 0.000 2.690 50 G HA2 0.714 4.674 3.960 -0.000 0.000 0.293 50 G HA3 0.714 4.674 3.960 -0.000 0.000 0.293 50 G C -2.214 172.870 174.900 0.306 0.000 1.399 50 G CA -0.489 44.790 45.100 0.298 0.000 0.890 50 G HN 0.577 nan 8.290 nan 0.000 0.485 51 I N -0.351 120.428 120.570 0.347 0.000 2.722 51 I HA 0.584 4.754 4.170 -0.000 0.000 0.292 51 I C -1.388 174.909 176.117 0.300 0.000 1.267 51 I CA -0.759 60.719 61.300 0.295 0.000 1.036 51 I CB 1.879 40.027 38.000 0.247 0.000 1.281 51 I HN 0.736 nan 8.210 nan 0.000 0.423 52 C N 7.575 127.031 119.300 0.260 0.000 2.408 52 C HA 0.826 5.285 4.460 -0.000 0.000 0.321 52 C C -0.894 174.158 174.990 0.104 0.000 1.245 52 C CA -0.201 58.931 59.018 0.190 0.000 1.523 52 C CB 1.009 28.901 27.740 0.254 0.000 2.178 52 C HN 0.536 nan 8.230 nan 0.000 0.488 53 V N 7.132 127.065 119.914 0.031 0.000 2.495 53 V HA 0.503 4.623 4.120 -0.000 0.000 0.298 53 V C -0.312 175.730 176.094 -0.087 0.000 1.031 53 V CA -0.509 61.749 62.300 -0.070 0.000 0.871 53 V CB 1.596 33.315 31.823 -0.173 0.000 0.988 53 V HN 0.810 nan 8.190 nan 0.000 0.432 54 L N 4.209 125.374 121.223 -0.097 0.000 2.325 54 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 54 L C 0.040 176.869 176.870 -0.069 0.000 1.004 54 L CA -0.350 54.454 54.840 -0.061 0.000 0.823 54 L CB 1.929 43.968 42.059 -0.032 0.000 1.236 54 L HN 0.728 nan 8.230 nan 0.000 0.415 55 E N 5.198 125.385 120.200 -0.021 0.000 2.283 55 E HA 0.230 4.580 4.350 -0.000 0.000 0.267 55 E C -1.672 174.934 176.600 0.010 0.000 1.045 55 E CA -1.684 54.735 56.400 0.031 0.000 0.884 55 E CB 1.246 31.002 29.700 0.094 0.000 1.106 55 E HN 0.403 nan 8.360 nan 0.000 0.408 56 P HA -0.130 nan 4.420 nan 0.000 0.229 56 P C 0.413 177.704 177.300 -0.014 0.000 1.160 56 P CA 0.947 64.011 63.100 -0.060 0.000 0.777 56 P CB 0.182 31.805 31.700 -0.129 0.000 0.814 57 D N -0.839 119.576 120.400 0.026 0.000 2.363 57 D HA 0.025 4.665 4.640 -0.000 0.000 0.226 57 D C 1.511 177.824 176.300 0.022 0.000 1.020 57 D CA 0.916 54.938 54.000 0.037 0.000 0.892 57 D CB -0.641 40.183 40.800 0.041 0.000 0.900 57 D HN 0.276 nan 8.370 nan 0.000 0.531 58 G N -0.713 108.091 108.800 0.005 0.000 2.278 58 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.210 58 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.210 58 G C 0.667 175.565 174.900 -0.002 0.000 1.000 58 G CA 0.148 45.248 45.100 0.001 0.000 0.635 58 G HN 0.472 nan 8.290 nan 0.000 0.495 62 H N 3.844 122.733 119.070 -0.301 0.000 2.930 62 H HA 0.945 5.501 4.556 -0.000 0.000 0.371 62 H C -1.488 173.701 175.328 -0.231 0.000 1.169 62 H CA -1.159 54.661 56.048 -0.380 0.000 1.157 62 H CB 2.381 31.485 29.762 -1.096 0.000 1.789 62 H HN 0.710 nan 8.280 nan 0.000 0.547 63 A N 1.229 124.151 122.820 0.170 0.000 2.515 63 A HA 0.778 5.098 4.320 -0.000 0.000 0.296 63 A C 0.652 178.456 177.584 0.366 0.000 1.094 63 A CA -0.126 52.063 52.037 0.253 0.000 0.718 63 A CB 1.401 20.525 19.000 0.208 0.000 1.307 63 A HN 1.567 nan 8.150 nan 0.000 0.408 64 G N 0.459 109.472 108.800 0.355 0.000 2.528 64 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.262 64 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.262 64 G C -0.341 174.776 174.900 0.361 0.000 1.200 64 G CA 0.276 45.559 45.100 0.305 0.000 0.951 64 G HN 0.910 nan 8.290 nan 0.000 0.566 65 D N 2.012 122.573 120.400 0.269 0.000 2.994 65 D HA 0.127 4.767 4.640 -0.000 0.000 0.240 65 D C 1.587 178.013 176.300 0.210 0.000 1.195 65 D CA 0.316 54.431 54.000 0.191 0.000 0.957 65 D CB -0.536 40.383 40.800 0.197 0.000 1.105 65 D HN 0.604 nan 8.370 nan 0.000 0.477 66 W N 0.387 121.767 121.300 0.133 0.000 2.678 66 W HA 0.025 4.685 4.660 -0.000 0.000 0.256 66 W C 0.636 177.199 176.519 0.074 0.000 1.280 66 W CA -0.004 57.418 57.345 0.128 0.000 1.345 66 W CB -0.503 29.024 29.460 0.110 0.000 1.118 66 W HN 0.026 nan 8.180 nan 0.000 0.629 67 N N 0.974 119.149 118.700 -0.874 0.000 2.204 67 N HA 0.102 4.841 4.740 -0.000 0.000 0.219 67 N C -0.780 174.448 175.510 -0.471 0.000 1.151 67 N CA -0.059 52.390 53.050 -1.001 0.000 0.867 67 N CB 0.675 38.117 38.487 -1.743 0.000 1.043 67 N HN -0.224 nan 8.380 nan 0.000 0.516 68 V N 1.135 120.900 119.914 -0.248 0.000 2.498 68 V HA 0.117 4.236 4.120 -0.000 0.000 0.279 68 V C 0.567 176.567 176.094 -0.157 0.000 1.048 68 V CA -0.258 61.961 62.300 -0.135 0.000 0.967 68 V CB 1.297 33.132 31.823 0.021 0.000 0.988 68 V HN 0.095 nan 8.190 nan 0.000 0.473 69 S N 4.878 120.474 115.700 -0.173 0.000 2.548 69 S HA 0.688 5.158 4.470 -0.000 0.000 0.277 69 S C -0.649 173.842 174.600 -0.182 0.000 1.315 69 S CA -0.408 57.642 58.200 -0.250 0.000 1.050 69 S CB 0.013 63.087 63.200 -0.210 0.000 0.918 69 S HN 0.571 nan 8.310 nan 0.000 0.497 70 F N 0.522 120.311 119.950 -0.268 0.000 2.685 70 F HA 0.721 5.247 4.527 -0.000 0.000 0.315 70 F C 0.110 175.864 175.800 -0.077 0.000 1.126 70 F CA -1.083 56.793 58.000 -0.207 0.000 0.950 70 F CB 0.479 39.189 39.000 -0.484 0.000 1.360 70 F HN 0.494 nan 8.300 nan 0.000 0.469 74 S N 1.060 116.850 115.700 0.150 0.000 2.442 74 S HA 0.006 4.476 4.470 -0.000 0.000 0.236 74 S C 1.913 176.561 174.600 0.080 0.000 1.007 74 S CA 0.915 59.193 58.200 0.130 0.000 0.965 74 S CB -0.275 63.002 63.200 0.128 0.000 0.773 74 S HN 0.349 nan 8.310 nan 0.000 0.504 75 I N 2.210 122.836 120.570 0.093 0.000 2.399 75 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 75 I C 2.546 178.710 176.117 0.079 0.000 1.146 75 I CA 1.346 62.695 61.300 0.082 0.000 1.412 75 I CB -0.661 37.412 38.000 0.122 0.000 1.076 75 I HN 0.393 nan 8.210 nan 0.000 0.432 76 S N 0.759 116.508 115.700 0.082 0.000 2.423 76 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 76 S C 1.847 176.513 174.600 0.111 0.000 1.014 76 S CA 0.597 58.845 58.200 0.080 0.000 0.965 76 S CB -0.334 62.898 63.200 0.054 0.000 0.785 76 S HN 0.418 nan 8.310 nan 0.000 0.495 77 K N 0.878 121.354 120.400 0.127 0.000 2.127 77 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 77 K C 2.010 178.712 176.600 0.171 0.000 1.047 77 K CA 1.639 58.024 56.287 0.163 0.000 0.927 77 K CB -0.670 31.910 32.500 0.134 0.000 0.716 77 K HN 0.303 nan 8.250 nan 0.000 0.450 78 V N 1.722 121.711 119.914 0.125 0.000 2.358 78 V HA -0.233 3.886 4.120 -0.000 0.000 0.246 78 V C 2.184 178.398 176.094 0.200 0.000 1.047 78 V CA 1.386 63.775 62.300 0.149 0.000 1.035 78 V CB -0.411 31.462 31.823 0.083 0.000 0.658 78 V HN 0.248 nan 8.190 nan 0.000 0.452 79 I N 1.379 122.033 120.570 0.141 0.000 2.179 79 I HA -0.174 3.995 4.170 -0.000 0.000 0.242 79 I C 2.695 178.890 176.117 0.130 0.000 1.088 79 I CA 2.147 63.516 61.300 0.113 0.000 1.357 79 I CB -1.850 36.195 38.000 0.075 0.000 1.051 79 I HN 0.509 nan 8.210 nan 0.000 0.409 80 S N 1.121 116.916 115.700 0.158 0.000 2.387 80 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 80 S C 2.066 176.776 174.600 0.184 0.000 1.026 80 S CA 0.612 58.911 58.200 0.164 0.000 0.972 80 S CB -1.275 62.031 63.200 0.178 0.000 0.814 80 S HN 0.378 nan 8.310 nan 0.000 0.477 81 F N 2.663 122.674 119.950 0.101 0.000 2.069 81 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 81 F C 1.957 177.814 175.800 0.095 0.000 1.113 81 F CA 1.283 59.340 58.000 0.096 0.000 1.214 81 F CB -0.560 38.487 39.000 0.078 0.000 0.978 81 F HN 0.120 nan 8.300 nan 0.000 0.474 82 I N 0.332 120.937 120.570 0.058 0.000 2.163 82 I HA -0.362 3.807 4.170 -0.000 0.000 0.243 82 I C 2.695 178.786 176.117 -0.044 0.000 1.085 82 I CA 1.403 62.685 61.300 -0.031 0.000 1.347 82 I CB -0.915 37.139 38.000 0.091 0.000 1.044 82 I HN 0.301 nan 8.210 nan 0.000 0.408 83 A N 0.514 123.357 122.820 0.038 0.000 1.902 83 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 83 A C 2.526 180.233 177.584 0.206 0.000 1.181 83 A CA 1.929 54.058 52.037 0.154 0.000 0.623 83 A CB -0.911 18.196 19.000 0.178 0.000 0.818 83 A HN 0.445 nan 8.150 nan 0.000 0.443 84 A N -0.913 121.937 122.820 0.050 0.000 1.902 84 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 84 A C 1.634 179.162 177.584 -0.094 0.000 1.181 84 A CA 1.129 53.155 52.037 -0.019 0.000 0.623 84 A CB -1.221 17.773 19.000 -0.011 0.000 0.818 84 A HN 0.560 nan 8.150 nan 0.000 0.443 88 R N 1.946 122.339 120.500 -0.178 0.000 2.223 88 R HA 0.445 4.785 4.340 -0.000 0.000 0.198 88 R C 1.251 177.480 176.300 -0.119 0.000 0.984 88 R CA 1.022 56.964 56.100 -0.264 0.000 1.018 88 R CB -0.489 29.612 30.300 -0.333 0.000 0.945 88 R HN 0.813 nan 8.270 nan 0.000 0.479 89 G N 0.719 109.491 108.800 -0.047 0.000 2.692 89 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.686 89 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.686 89 G C 0.714 175.636 174.900 0.035 0.000 1.243 89 G CA -0.355 44.746 45.100 0.002 0.000 0.782 89 G HN 0.090 nan 8.290 nan 0.000 0.625 90 I N 1.439 122.027 120.570 0.030 0.000 2.163 90 I HA -0.115 4.055 4.170 -0.000 0.000 0.243 90 I C 0.300 176.470 176.117 0.088 0.000 1.085 90 I CA 1.911 63.239 61.300 0.047 0.000 1.347 90 I CB -0.873 37.161 38.000 0.056 0.000 1.044 90 I HN 0.455 nan 8.210 nan 0.000 0.408 91 P HA -0.234 nan 4.420 nan 0.000 0.216 91 P C 1.597 178.966 177.300 0.115 0.000 1.153 91 P CA 1.540 64.695 63.100 0.091 0.000 0.858 91 P CB -0.135 31.613 31.700 0.080 0.000 0.789 92 Y N 0.105 120.414 120.300 0.015 0.000 2.181 92 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 92 Y C 2.096 178.016 175.900 0.034 0.000 1.146 92 Y CA 1.311 59.420 58.100 0.016 0.000 1.164 92 Y CB -0.828 37.629 38.460 -0.004 0.000 0.982 92 Y HN -0.285 nan 8.280 nan 0.000 0.515 93 V N 0.509 120.554 119.914 0.218 0.000 2.295 93 V HA -0.319 3.800 4.120 -0.000 0.000 0.246 93 V C 2.271 178.442 176.094 0.129 0.000 1.049 93 V CA 1.956 64.351 62.300 0.159 0.000 1.024 93 V CB -0.733 31.134 31.823 0.073 0.000 0.648 93 V HN 0.419 nan 8.190 nan 0.000 0.447 94 L N -0.079 121.218 121.223 0.123 0.000 2.551 94 L HA -0.081 4.258 4.340 -0.000 0.000 0.228 94 L C 1.857 178.765 176.870 0.064 0.000 1.153 94 L CA 0.741 55.649 54.840 0.114 0.000 0.851 94 L CB -0.644 41.484 42.059 0.115 0.000 0.959 94 L HN 0.352 nan 8.230 nan 0.000 0.451 95 D N 0.456 120.866 120.400 0.017 0.000 2.277 95 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 95 D C 2.066 178.398 176.300 0.053 0.000 0.962 95 D CA 0.942 54.937 54.000 -0.008 0.000 0.865 95 D CB 0.233 40.970 40.800 -0.105 0.000 0.939 95 D HN 0.243 nan 8.370 nan 0.000 0.510 96 R N -0.851 119.689 120.500 0.068 0.000 2.404 96 R HA 0.294 4.634 4.340 -0.000 0.000 0.237 96 R C -0.343 176.064 176.300 0.180 0.000 0.907 96 R CA 0.006 56.227 56.100 0.201 0.000 1.063 96 R CB 1.864 32.229 30.300 0.109 0.000 1.134 96 R HN -0.120 nan 8.270 nan 0.000 0.529 97 V N 0.473 120.457 119.914 0.117 0.000 2.888 97 V HA 0.195 4.315 4.120 -0.000 0.000 0.309 97 V C -1.405 174.725 176.094 0.060 0.000 1.114 97 V CA -1.014 61.340 62.300 0.090 0.000 0.940 97 V CB 2.657 34.584 31.823 0.174 0.000 1.021 97 V HN -0.054 nan 8.190 nan 0.000 0.426 98 D N 1.625 122.030 120.400 0.008 0.000 2.225 98 D HA 0.399 5.039 4.640 -0.000 0.000 0.249 98 D C 0.649 176.947 176.300 -0.003 0.000 1.052 98 D CA -0.098 53.897 54.000 -0.009 0.000 0.909 98 D CB 2.226 42.990 40.800 -0.060 0.000 1.186 98 D HN 0.382 nan 8.370 nan 0.000 0.431 99 V N -0.480 119.432 119.914 -0.003 0.000 3.647 99 V HA 0.298 4.418 4.120 -0.000 0.000 0.279 99 V C 0.325 176.404 176.094 -0.026 0.000 1.314 99 V CA -0.200 62.085 62.300 -0.025 0.000 1.125 99 V CB -0.283 31.537 31.823 -0.005 0.000 0.907 99 V HN 0.256 nan 8.190 nan 0.000 0.434 100 E N 2.718 122.906 120.200 -0.020 0.000 2.316 100 E HA 0.389 4.739 4.350 -0.000 0.000 0.275 100 E C -2.207 174.385 176.600 -0.013 0.000 1.029 100 E CA -2.119 54.271 56.400 -0.016 0.000 0.871 100 E CB 0.833 30.521 29.700 -0.020 0.000 1.022 100 E HN 0.336 nan 8.360 nan 0.000 0.418 119 K N 1.167 121.621 120.400 0.090 0.000 2.426 119 K HA 0.864 5.184 4.320 -0.000 0.000 0.251 119 K C -2.856 173.263 176.600 -0.803 0.000 0.941 119 K CA -2.041 54.126 56.287 -0.201 0.000 0.808 119 K CB 2.669 34.988 32.500 -0.301 0.000 1.265 119 K HN 0.385 nan 8.250 nan 0.000 0.432 120 P HA 0.230 nan 4.420 nan 0.000 0.274 120 P C -1.020 175.880 177.300 -0.668 0.000 1.237 120 P CA -0.274 62.319 63.100 -0.846 0.000 0.793 120 P CB 0.390 31.923 31.700 -0.279 0.000 0.977 121 F N -0.310 119.451 119.950 -0.314 0.000 2.557 121 F HA 0.324 4.851 4.527 -0.000 0.000 0.336 121 F C 1.291 177.033 175.800 -0.097 0.000 1.058 121 F CA -0.741 57.162 58.000 -0.161 0.000 0.988 121 F CB 0.764 39.683 39.000 -0.134 0.000 1.275 121 F HN 0.237 nan 8.300 nan 0.000 0.488 122 N N 2.833 121.624 118.700 0.151 0.000 2.513 122 N HA 0.140 4.880 4.740 -0.000 0.000 0.268 122 N C -2.598 172.937 175.510 0.041 0.000 1.180 122 N CA -1.146 51.937 53.050 0.054 0.000 0.948 122 N CB 0.905 39.412 38.487 0.033 0.000 1.083 122 N HN 0.152 nan 8.380 nan 0.000 0.455 126 N N 1.640 120.341 118.700 0.002 0.000 2.060 126 N HA -0.267 4.473 4.740 -0.000 0.000 0.195 126 N C 1.710 177.078 175.510 -0.238 0.000 1.028 126 N CA 2.089 55.078 53.050 -0.103 0.000 0.861 126 N CB -0.112 38.326 38.487 -0.081 0.000 1.029 126 N HN 0.756 nan 8.380 nan 0.000 0.428 127 A N 1.074 123.741 122.820 -0.256 0.000 1.877 127 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 127 A C 2.409 179.919 177.584 -0.124 0.000 1.186 127 A CA 1.858 53.703 52.037 -0.320 0.000 0.620 127 A CB -1.246 17.272 19.000 -0.804 0.000 0.822 127 A HN 0.408 nan 8.150 nan 0.000 0.443 128 G N -0.609 108.185 108.800 -0.010 0.000 2.422 128 G HA2 0.008 3.968 3.960 -0.000 0.000 0.218 128 G HA3 0.008 3.968 3.960 -0.000 0.000 0.218 128 G C 1.681 176.619 174.900 0.064 0.000 1.146 128 G CA 1.429 46.573 45.100 0.075 0.000 0.769 128 G HN 0.811 nan 8.290 nan 0.000 0.547 129 A N 0.314 123.147 122.820 0.022 0.000 1.969 129 A HA 0.197 4.517 4.320 -0.000 0.000 0.218 129 A C 2.400 179.987 177.584 0.005 0.000 1.169 129 A CA 1.001 53.086 52.037 0.080 0.000 0.635 129 A CB -0.292 18.811 19.000 0.172 0.000 0.810 129 A HN 0.350 nan 8.150 nan 0.000 0.445 130 L N -0.747 120.360 121.223 -0.193 0.000 2.046 130 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 130 L C 2.802 179.678 176.870 0.010 0.000 1.077 130 L CA 1.767 56.507 54.840 -0.166 0.000 0.747 130 L CB -0.812 41.095 42.059 -0.253 0.000 0.896 130 L HN 0.325 nan 8.230 nan 0.000 0.432 131 T N 0.097 114.681 114.554 0.050 0.000 2.684 131 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 131 T C 1.947 176.730 174.700 0.138 0.000 1.036 131 T CA 1.246 63.417 62.100 0.119 0.000 1.148 131 T CB -0.113 68.849 68.868 0.157 0.000 0.863 131 T HN 0.075 nan 8.240 nan 0.000 0.436 132 I N 1.767 122.428 120.570 0.153 0.000 2.127 132 I HA -0.174 3.995 4.170 -0.000 0.000 0.241 132 I C 3.002 179.210 176.117 0.152 0.000 1.075 132 I CA 1.397 62.803 61.300 0.177 0.000 1.334 132 I CB -1.690 36.449 38.000 0.232 0.000 1.040 132 I HN 0.203 nan 8.210 nan 0.000 0.405 133 A N 1.061 123.978 122.820 0.162 0.000 1.927 133 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 133 A C 2.479 180.130 177.584 0.111 0.000 1.185 133 A CA 2.808 54.937 52.037 0.154 0.000 0.639 133 A CB -0.983 18.142 19.000 0.209 0.000 0.820 133 A HN 0.596 nan 8.150 nan 0.000 0.451 134 S N -0.153 115.610 115.700 0.104 0.000 2.515 134 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 134 S C 1.536 176.186 174.600 0.083 0.000 0.987 134 S CA 0.956 59.207 58.200 0.085 0.000 0.936 134 S CB -0.672 62.576 63.200 0.081 0.000 0.766 134 S HN 0.919 nan 8.310 nan 0.000 0.528 135 I N -1.783 118.846 120.570 0.099 0.000 3.956 135 I HA 0.418 4.588 4.170 -0.000 0.000 0.333 135 I C 0.082 176.205 176.117 0.010 0.000 1.302 135 I CA -0.622 60.740 61.300 0.102 0.000 1.122 135 I CB -0.166 37.969 38.000 0.225 0.000 1.013 135 I HN 0.056 nan 8.210 nan 0.000 0.405 136 L N 4.290 125.514 121.223 0.002 0.000 2.543 136 L HA 0.153 4.493 4.340 -0.000 0.000 0.285 136 L C -1.881 174.892 176.870 -0.161 0.000 1.236 136 L CA -1.237 53.560 54.840 -0.071 0.000 0.871 136 L CB -0.124 41.941 42.059 0.011 0.000 1.121 136 L HN 0.051 nan 8.230 nan 0.000 0.501 137 P HA 0.292 nan 4.420 nan 0.000 0.275 137 P C -0.157 177.021 177.300 -0.204 0.000 1.227 137 P CA 0.107 63.012 63.100 -0.325 0.000 0.781 137 P CB 1.343 32.719 31.700 -0.540 0.000 0.906 138 G N 2.085 110.811 108.800 -0.123 0.000 2.348 138 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.606 138 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.606 138 G C -0.143 174.740 174.900 -0.029 0.000 1.466 138 G CA -0.501 44.562 45.100 -0.061 0.000 0.950 138 G HN 0.352 nan 8.290 nan 0.000 0.657 139 E N -0.661 119.535 120.200 -0.005 0.000 2.474 139 E HA 0.222 4.572 4.350 -0.000 0.000 0.195 139 E C 1.186 177.801 176.600 0.024 0.000 1.039 139 E CA 0.938 57.342 56.400 0.006 0.000 0.881 139 E CB 0.813 30.516 29.700 0.004 0.000 0.970 139 E HN 0.945 nan 8.360 nan 0.000 0.486 140 S N -1.750 113.971 115.700 0.036 0.000 2.705 140 S HA 0.657 5.127 4.470 -0.000 0.000 0.280 140 S C 0.925 175.561 174.600 0.059 0.000 1.174 140 S CA -0.250 57.983 58.200 0.055 0.000 0.823 140 S CB 1.502 64.743 63.200 0.068 0.000 1.162 140 S HN -0.086 nan 8.310 nan 0.000 0.487 141 A N 0.188 123.051 122.820 0.072 0.000 1.898 141 A HA 0.036 4.355 4.320 -0.000 0.000 0.216 141 A C 1.847 179.444 177.584 0.022 0.000 1.181 141 A CA 1.604 53.671 52.037 0.051 0.000 0.620 141 A CB -1.416 17.624 19.000 0.066 0.000 0.819 141 A HN 0.957 nan 8.150 nan 0.000 0.442 142 Y N 0.841 121.114 120.300 -0.045 0.000 2.181 142 Y HA -0.200 4.349 4.550 -0.000 0.000 0.288 142 Y C 2.314 178.179 175.900 -0.059 0.000 1.146 142 Y CA 2.268 60.335 58.100 -0.056 0.000 1.164 142 Y CB -0.105 38.334 38.460 -0.034 0.000 0.982 142 Y HN 0.482 nan 8.280 nan 0.000 0.515 143 E N -0.269 120.007 120.200 0.127 0.000 2.107 143 E HA -0.174 4.175 4.350 -0.000 0.000 0.191 143 E C 2.072 178.654 176.600 -0.029 0.000 0.982 143 E CA 1.111 57.545 56.400 0.058 0.000 0.809 143 E CB -0.078 29.659 29.700 0.062 0.000 0.756 143 E HN 0.464 nan 8.360 nan 0.000 0.459 144 K N 0.692 121.066 120.400 -0.043 0.000 2.057 144 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 144 K C 2.143 178.671 176.600 -0.121 0.000 1.049 144 K CA 1.004 57.260 56.287 -0.052 0.000 0.931 144 K CB -0.100 32.383 32.500 -0.028 0.000 0.714 144 K HN 0.099 nan 8.250 nan 0.000 0.440 145 L N 0.591 121.640 121.223 -0.289 0.000 2.240 145 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 145 L C 2.421 178.772 176.870 -0.864 0.000 1.106 145 L CA 0.648 55.096 54.840 -0.653 0.000 0.793 145 L CB -0.130 41.475 42.059 -0.757 0.000 0.927 145 L HN 0.154 nan 8.230 nan 0.000 0.446 146 E N 0.444 120.348 120.200 -0.494 0.000 2.072 146 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 146 E C 1.961 178.499 176.600 -0.104 0.000 0.985 146 E CA 1.378 57.600 56.400 -0.297 0.000 0.801 146 E CB -0.267 29.317 29.700 -0.194 0.000 0.750 146 E HN 0.363 nan 8.360 nan 0.000 0.452 147 F N 0.165 120.004 119.950 -0.184 0.000 2.146 147 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 147 F C 1.941 177.677 175.800 -0.107 0.000 1.096 147 F CA 1.249 59.182 58.000 -0.111 0.000 1.275 147 F CB -0.438 38.506 39.000 -0.093 0.000 1.008 147 F HN 0.202 nan 8.300 nan 0.000 0.480 148 L N -0.127 121.057 121.223 -0.065 0.000 1.989 148 L HA -0.263 4.077 4.340 -0.000 0.000 0.211 148 L C 2.179 178.996 176.870 -0.088 0.000 1.071 148 L CA 1.979 56.745 54.840 -0.123 0.000 0.749 148 L CB -1.401 40.583 42.059 -0.126 0.000 0.890 148 L HN 0.193 nan 8.230 nan 0.000 0.431 149 Y N -0.322 119.907 120.300 -0.118 0.000 2.274 149 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 149 Y C 2.959 178.772 175.900 -0.145 0.000 1.145 149 Y CA 0.921 58.945 58.100 -0.127 0.000 1.203 149 Y CB -1.559 36.821 38.460 -0.133 0.000 0.984 149 Y HN 0.480 nan 8.280 nan 0.000 0.533 150 S N -0.985 114.693 115.700 -0.038 0.000 2.395 150 S HA -0.011 4.459 4.470 -0.000 0.000 0.225 150 S C 1.195 175.689 174.600 -0.177 0.000 1.027 150 S CA 0.244 58.382 58.200 -0.103 0.000 0.965 150 S CB -1.071 62.065 63.200 -0.108 0.000 0.812 150 S HN 0.007 nan 8.310 nan 0.000 0.482 154 T N 0.045 114.570 114.554 -0.049 0.000 2.977 154 T HA 0.001 4.351 4.350 -0.000 0.000 0.271 154 T C 1.748 176.468 174.700 0.034 0.000 1.105 154 T CA 1.113 63.190 62.100 -0.037 0.000 1.116 154 T CB -0.113 68.722 68.868 -0.056 0.000 0.878 154 T HN 0.156 nan 8.240 nan 0.000 0.509 155 L N 0.177 121.422 121.223 0.036 0.000 2.262 155 L HA 0.383 4.722 4.340 -0.000 0.000 0.197 155 L C 2.613 179.540 176.870 0.095 0.000 1.073 155 L CA 0.791 55.672 54.840 0.067 0.000 0.800 155 L CB -0.247 41.812 42.059 0.001 0.000 0.987 155 L HN 0.308 nan 8.230 nan 0.000 0.470 156 I N -3.298 117.294 120.570 0.037 0.000 3.783 156 I HA 0.407 4.577 4.170 -0.000 0.000 0.310 156 I C 1.224 177.353 176.117 0.020 0.000 1.274 156 I CA 0.629 61.944 61.300 0.025 0.000 1.294 156 I CB 0.355 38.345 38.000 -0.017 0.000 1.051 156 I HN 0.300 nan 8.210 nan 0.000 0.435 157 G N 2.395 111.197 108.800 0.003 0.000 2.136 157 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.242 157 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.242 157 G C 0.035 174.910 174.900 -0.041 0.000 0.989 157 G CA 0.454 45.538 45.100 -0.026 0.000 0.682 157 G HN 0.793 nan 8.290 nan 0.000 0.522 158 K N -1.477 118.894 120.400 -0.049 0.000 2.568 158 K HA 0.705 5.025 4.320 -0.000 0.000 0.273 158 K C -0.225 176.327 176.600 -0.080 0.000 0.951 158 K CA -1.281 54.967 56.287 -0.064 0.000 0.854 158 K CB 1.499 33.958 32.500 -0.069 0.000 1.424 158 K HN 0.122 nan 8.250 nan 0.000 0.427 159 R N 1.244 121.688 120.500 -0.093 0.000 2.594 159 R HA 0.254 4.594 4.340 -0.000 0.000 0.272 159 R C -2.053 174.135 176.300 -0.188 0.000 1.074 159 R CA -1.300 54.722 56.100 -0.130 0.000 1.105 159 R CB 0.390 30.615 30.300 -0.125 0.000 1.008 159 R HN 0.545 nan 8.270 nan 0.000 0.472 160 P HA 0.251 nan 4.420 nan 0.000 0.290 160 P C -1.044 176.053 177.300 -0.339 0.000 1.275 160 P CA -0.632 62.303 63.100 -0.274 0.000 0.841 160 P CB 0.994 32.544 31.700 -0.250 0.000 1.042 161 R N 1.779 122.125 120.500 -0.257 0.000 2.438 161 R HA 0.316 4.656 4.340 -0.000 0.000 0.287 161 R C -0.003 176.159 176.300 -0.230 0.000 1.077 161 R CA -0.488 55.470 56.100 -0.238 0.000 1.034 161 R CB 0.314 30.492 30.300 -0.203 0.000 0.993 161 R HN 0.444 nan 8.270 nan 0.000 0.459 162 I N 3.519 123.960 120.570 -0.215 0.000 2.359 162 I HA 0.097 4.267 4.170 -0.000 0.000 0.294 162 I C 0.504 176.589 176.117 -0.053 0.000 0.987 162 I CA -0.554 60.665 61.300 -0.136 0.000 1.225 162 I CB 1.126 39.032 38.000 -0.157 0.000 1.366 162 I HN 0.431 nan 8.210 nan 0.000 0.466 163 H N 5.400 124.437 119.070 -0.056 0.000 3.109 163 H HA 0.064 4.620 4.556 -0.000 0.000 0.266 163 H C 0.962 176.320 175.328 0.050 0.000 1.334 163 H CA 0.144 56.184 56.048 -0.013 0.000 1.456 163 H CB 0.541 30.301 29.762 -0.004 0.000 1.587 163 H HN 0.578 nan 8.280 nan 0.000 0.500 164 E N 3.274 123.605 120.200 0.217 0.000 2.150 164 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 164 E C 1.864 178.634 176.600 0.284 0.000 0.985 164 E CA 1.332 57.861 56.400 0.216 0.000 0.814 164 E CB 0.150 29.911 29.700 0.101 0.000 0.752 164 E HN 0.804 nan 8.360 nan 0.000 0.466 165 E N -0.469 119.917 120.200 0.310 0.000 2.047 165 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 165 E C 2.016 178.658 176.600 0.071 0.000 0.987 165 E CA 1.390 57.906 56.400 0.194 0.000 0.799 165 E CB 0.054 29.890 29.700 0.226 0.000 0.752 165 E HN 0.202 nan 8.360 nan 0.000 0.449 166 V N 1.291 121.167 119.914 -0.063 0.000 2.287 166 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 166 V C 2.203 178.311 176.094 0.023 0.000 1.053 166 V CA 2.132 64.341 62.300 -0.152 0.000 1.027 166 V CB -0.780 30.838 31.823 -0.342 0.000 0.646 166 V HN 0.376 nan 8.190 nan 0.000 0.447 167 F N 1.326 121.282 119.950 0.010 0.000 2.065 167 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 167 F C 2.606 178.467 175.800 0.102 0.000 1.112 167 F CA 2.059 60.091 58.000 0.053 0.000 1.212 167 F CB -0.438 38.586 39.000 0.040 0.000 0.975 167 F HN -0.049 nan 8.300 nan 0.000 0.476 168 R N 0.176 120.604 120.500 -0.121 0.000 2.080 168 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 168 R C 2.682 178.918 176.300 -0.106 0.000 1.137 168 R CA 2.054 58.050 56.100 -0.172 0.000 0.943 168 R CB -0.959 29.360 30.300 0.031 0.000 0.846 168 R HN 0.525 nan 8.270 nan 0.000 0.431 169 S N 1.096 116.761 115.700 -0.059 0.000 2.368 169 S HA -0.177 4.292 4.470 -0.000 0.000 0.224 169 S C 1.943 176.502 174.600 -0.069 0.000 1.029 169 S CA 1.424 59.596 58.200 -0.046 0.000 0.988 169 S CB -0.251 62.923 63.200 -0.044 0.000 0.838 169 S HN 0.535 nan 8.310 nan 0.000 0.462 170 E N 0.185 120.334 120.200 -0.086 0.000 2.077 170 E HA -0.193 4.156 4.350 -0.000 0.000 0.193 170 E C 2.090 178.644 176.600 -0.076 0.000 0.989 170 E CA 1.057 57.415 56.400 -0.069 0.000 0.800 170 E CB -0.912 28.770 29.700 -0.029 0.000 0.746 170 E HN 0.792 nan 8.360 nan 0.000 0.452 171 W N 2.380 123.453 121.300 -0.379 0.000 2.342 171 W HA -0.160 4.500 4.660 -0.000 0.000 0.297 171 W C 1.538 177.934 176.519 -0.205 0.000 1.213 171 W CA 1.671 58.796 57.345 -0.368 0.000 1.251 171 W CB 0.069 29.104 29.460 -0.708 0.000 1.136 171 W HN 0.088 nan 8.180 nan 0.000 0.526 172 E N -0.363 119.800 120.200 -0.060 0.000 2.051 172 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 172 E C 1.917 178.370 176.600 -0.244 0.000 0.991 172 E CA 2.370 58.706 56.400 -0.106 0.000 0.799 172 E CB -0.717 28.980 29.700 -0.005 0.000 0.748 172 E HN 0.299 nan 8.360 nan 0.000 0.449 173 T N -2.132 112.265 114.554 -0.261 0.000 3.251 173 T HA 0.477 4.827 4.350 -0.000 0.000 0.259 173 T C 0.654 175.047 174.700 -0.512 0.000 0.998 173 T CA 0.126 61.973 62.100 -0.421 0.000 0.905 173 T CB 0.306 69.052 68.868 -0.204 0.000 1.067 173 T HN 0.037 nan 8.240 nan 0.000 0.569 174 A N 0.610 123.174 122.820 -0.427 0.000 3.163 174 A HA 0.376 4.696 4.320 -0.000 0.000 0.283 174 A C 1.052 178.541 177.584 -0.159 0.000 1.412 174 A CA -0.561 51.338 52.037 -0.230 0.000 1.053 174 A CB -0.921 17.987 19.000 -0.154 0.000 1.082 174 A HN 0.783 nan 8.150 nan 0.000 0.639 175 H N -0.275 118.768 119.070 -0.046 0.000 2.319 175 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 175 H C 2.334 177.648 175.328 -0.023 0.000 1.092 175 H CA 1.921 57.947 56.048 -0.037 0.000 1.302 175 H CB 0.119 29.862 29.762 -0.032 0.000 1.373 175 H HN 0.560 nan 8.280 nan 0.000 0.497 176 R N 0.771 121.321 120.500 0.083 0.000 2.081 176 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 176 R C 1.777 178.076 176.300 -0.001 0.000 1.131 176 R CA 1.554 57.665 56.100 0.019 0.000 0.960 176 R CB 0.056 30.338 30.300 -0.030 0.000 0.856 176 R HN 0.314 nan 8.270 nan 0.000 0.436 177 N N 0.443 119.145 118.700 0.004 0.000 2.244 177 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 177 N C 1.685 177.186 175.510 -0.016 0.000 1.016 177 N CA 1.047 54.087 53.050 -0.017 0.000 0.866 177 N CB -0.141 38.371 38.487 0.041 0.000 0.980 177 N HN 0.274 nan 8.380 nan 0.000 0.430 178 R N 0.659 121.169 120.500 0.017 0.000 2.075 178 R HA 0.056 4.396 4.340 -0.000 0.000 0.232 178 R C 2.191 178.598 176.300 0.177 0.000 1.126 178 R CA 1.096 57.235 56.100 0.064 0.000 0.963 178 R CB -0.241 30.122 30.300 0.104 0.000 0.858 178 R HN 0.155 nan 8.270 nan 0.000 0.435 179 A N 1.499 124.401 122.820 0.138 0.000 1.865 179 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 179 A C 2.179 179.842 177.584 0.132 0.000 1.191 179 A CA 1.328 53.447 52.037 0.136 0.000 0.623 179 A CB -0.736 18.299 19.000 0.057 0.000 0.826 179 A HN 0.181 nan 8.150 nan 0.000 0.444 180 L N -0.845 120.399 121.223 0.036 0.000 1.989 180 L HA -0.255 4.084 4.340 -0.000 0.000 0.211 180 L C 3.150 180.058 176.870 0.064 0.000 1.071 180 L CA 1.330 56.173 54.840 0.004 0.000 0.749 180 L CB -0.792 41.193 42.059 -0.123 0.000 0.890 180 L HN 0.467 nan 8.230 nan 0.000 0.431 181 A N -0.660 122.154 122.820 -0.009 0.000 1.908 181 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 181 A C 2.058 179.596 177.584 -0.077 0.000 1.181 181 A CA 1.745 53.736 52.037 -0.076 0.000 0.627 181 A CB -0.919 17.979 19.000 -0.170 0.000 0.818 181 A HN 0.387 nan 8.150 nan 0.000 0.445 182 Y N -2.193 118.148 120.300 0.068 0.000 2.293 182 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 182 Y C 2.250 178.207 175.900 0.095 0.000 1.137 182 Y CA 1.253 59.394 58.100 0.069 0.000 1.202 182 Y CB -0.730 37.763 38.460 0.056 0.000 0.990 182 Y HN 0.534 nan 8.280 nan 0.000 0.537 183 Y N 0.201 120.597 120.300 0.160 0.000 2.145 183 Y HA -0.253 4.296 4.550 -0.000 0.000 0.286 183 Y C 1.967 177.954 175.900 0.145 0.000 1.145 183 Y CA 1.668 59.843 58.100 0.125 0.000 1.148 183 Y CB -0.524 37.981 38.460 0.076 0.000 0.981 183 Y HN 0.011 nan 8.280 nan 0.000 0.507 184 L N 0.133 121.443 121.223 0.144 0.000 2.083 184 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 184 L C 2.450 179.368 176.870 0.080 0.000 1.083 184 L CA 1.672 56.594 54.840 0.137 0.000 0.752 184 L CB -0.578 41.591 42.059 0.182 0.000 0.899 184 L HN 0.114 nan 8.230 nan 0.000 0.433 185 K N 0.782 121.206 120.400 0.040 0.000 2.026 185 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 185 K C 2.030 178.635 176.600 0.007 0.000 1.048 185 K CA 1.550 57.851 56.287 0.025 0.000 0.929 185 K CB -0.096 32.420 32.500 0.027 0.000 0.713 185 K HN 0.122 nan 8.250 nan 0.000 0.439 186 E N -0.212 119.987 120.200 -0.002 0.000 2.085 186 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 186 E C 1.418 177.956 176.600 -0.104 0.000 0.994 186 E CA 2.248 58.621 56.400 -0.045 0.000 0.801 186 E CB -0.411 29.258 29.700 -0.052 0.000 0.743 186 E HN 0.501 nan 8.360 nan 0.000 0.453 187 T N -2.544 111.912 114.554 -0.164 0.000 3.129 187 T HA 0.111 4.460 4.350 -0.000 0.000 0.251 187 T C 0.727 175.347 174.700 -0.132 0.000 1.117 187 T CA 0.355 62.385 62.100 -0.117 0.000 1.034 187 T CB -0.096 68.703 68.868 -0.115 0.000 0.968 187 T HN 0.261 nan 8.240 nan 0.000 0.526 188 N N -0.448 118.172 118.700 -0.133 0.000 2.989 188 N HA -0.138 4.601 4.740 -0.000 0.000 0.247 188 N C -0.697 174.576 175.510 -0.393 0.000 1.119 188 N CA 0.298 53.200 53.050 -0.246 0.000 0.755 188 N CB -1.632 36.668 38.487 -0.311 0.000 1.100 188 N HN 0.493 nan 8.380 nan 0.000 0.550 189 F N -0.088 119.850 119.950 -0.021 0.000 2.682 189 F HA 0.368 4.895 4.527 -0.000 0.000 0.308 189 F C 0.641 176.451 175.800 0.017 0.000 1.093 189 F CA -0.052 57.952 58.000 0.007 0.000 1.244 189 F CB 0.526 39.558 39.000 0.052 0.000 1.052 189 F HN 0.001 nan 8.300 nan 0.000 0.573 190 L N 0.947 122.244 121.223 0.124 0.000 2.287 190 L HA 0.346 4.686 4.340 -0.000 0.000 0.287 190 L C 0.919 177.821 176.870 0.054 0.000 1.022 190 L CA -0.063 54.829 54.840 0.087 0.000 0.814 190 L CB 0.980 43.067 42.059 0.047 0.000 1.217 190 L HN -0.036 nan 8.230 nan 0.000 0.420 191 E N 3.667 123.909 120.200 0.070 0.000 2.403 191 E HA 0.345 4.695 4.350 -0.000 0.000 0.188 191 E C -0.087 176.543 176.600 0.049 0.000 1.056 191 E CA 0.032 56.469 56.400 0.062 0.000 0.892 191 E CB 0.571 30.333 29.700 0.104 0.000 1.049 191 E HN 0.588 nan 8.360 nan 0.000 0.465 192 A N 0.413 123.259 122.820 0.042 0.000 2.524 192 A HA 0.501 4.821 4.320 -0.000 0.000 0.289 192 A C -0.373 177.227 177.584 0.025 0.000 1.248 192 A CA -0.711 51.348 52.037 0.036 0.000 0.712 192 A CB 1.376 20.403 19.000 0.045 0.000 1.312 192 A HN -0.119 nan 8.150 nan 0.000 0.441 193 E N -0.327 119.891 120.200 0.029 0.000 2.371 193 E HA 0.282 4.632 4.350 -0.000 0.000 0.257 193 E C 1.332 177.926 176.600 -0.011 0.000 1.134 193 E CA -0.270 56.141 56.400 0.019 0.000 0.919 193 E CB 1.202 30.929 29.700 0.044 0.000 1.025 193 E HN 0.317 nan 8.360 nan 0.000 0.438 194 V N 1.943 121.804 119.914 -0.089 0.000 2.261 194 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 194 V C 2.033 178.091 176.094 -0.059 0.000 1.047 194 V CA 1.653 63.827 62.300 -0.210 0.000 1.015 194 V CB -0.307 31.107 31.823 -0.681 0.000 0.642 194 V HN 0.525 nan 8.190 nan 0.000 0.446 195 E N -0.097 120.125 120.200 0.038 0.000 2.110 195 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 195 E C 2.162 178.930 176.600 0.280 0.000 0.988 195 E CA 1.344 57.863 56.400 0.198 0.000 0.804 195 E CB -0.275 29.584 29.700 0.265 0.000 0.745 195 E HN 0.765 nan 8.360 nan 0.000 0.458 196 E N 0.462 120.770 120.200 0.180 0.000 2.038 196 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 196 E C 1.828 178.526 176.600 0.163 0.000 1.000 196 E CA 1.833 58.328 56.400 0.157 0.000 0.803 196 E CB 0.047 29.808 29.700 0.102 0.000 0.750 196 E HN 0.103 nan 8.360 nan 0.000 0.448 197 T N 2.167 116.797 114.554 0.126 0.000 2.684 197 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 197 T C 1.779 176.605 174.700 0.211 0.000 1.036 197 T CA 0.998 63.175 62.100 0.129 0.000 1.148 197 T CB -0.223 68.683 68.868 0.064 0.000 0.863 197 T HN 0.145 nan 8.240 nan 0.000 0.436 198 L N 1.039 122.396 121.223 0.224 0.000 2.046 198 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 198 L C 2.584 179.769 176.870 0.525 0.000 1.077 198 L CA 1.861 56.895 54.840 0.323 0.000 0.747 198 L CB -0.887 41.291 42.059 0.198 0.000 0.896 198 L HN 0.442 nan 8.230 nan 0.000 0.432 199 E N -0.655 119.882 120.200 0.563 0.000 2.051 199 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 199 E C 2.157 178.939 176.600 0.302 0.000 0.991 199 E CA 1.758 58.456 56.400 0.495 0.000 0.799 199 E CB 0.151 30.009 29.700 0.262 0.000 0.748 199 E HN 0.305 nan 8.360 nan 0.000 0.449 200 V N 0.530 120.573 119.914 0.215 0.000 2.332 200 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 200 V C 2.179 178.389 176.094 0.193 0.000 1.055 200 V CA 2.178 64.558 62.300 0.134 0.000 1.038 200 V CB -0.789 31.098 31.823 0.108 0.000 0.651 200 V HN 0.428 nan 8.190 nan 0.000 0.450 201 Y N 0.290 120.686 120.300 0.160 0.000 2.200 201 Y HA -0.139 4.411 4.550 -0.000 0.000 0.290 201 Y C 2.229 178.253 175.900 0.207 0.000 1.137 201 Y CA 1.556 59.752 58.100 0.161 0.000 1.163 201 Y CB -0.063 38.483 38.460 0.143 0.000 0.988 201 Y HN 0.121 nan 8.280 nan 0.000 0.518 202 L N 0.062 121.412 121.223 0.213 0.000 2.217 202 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 202 L C 2.339 179.381 176.870 0.288 0.000 1.107 202 L CA 0.948 55.920 54.840 0.220 0.000 0.783 202 L CB -0.455 41.884 42.059 0.466 0.000 0.919 202 L HN 0.154 nan 8.230 nan 0.000 0.442 203 K N 0.513 121.048 120.400 0.225 0.000 2.076 203 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 203 K C 2.084 178.730 176.600 0.076 0.000 1.051 203 K CA 1.331 57.657 56.287 0.066 0.000 0.949 203 K CB -0.232 32.212 32.500 -0.093 0.000 0.726 203 K HN 0.507 nan 8.250 nan 0.000 0.443 204 Q N 0.424 120.255 119.800 0.051 0.000 2.096 204 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 204 Q C 2.271 178.273 176.000 0.004 0.000 0.982 204 Q CA 1.991 57.826 55.803 0.052 0.000 0.850 204 Q CB -0.842 27.921 28.738 0.042 0.000 0.901 204 Q HN 0.142 nan 8.270 nan 0.000 0.422 205 C N 1.150 120.396 119.300 -0.091 0.000 2.413 205 C HA 0.107 4.567 4.460 -0.000 0.000 0.277 205 C C 1.812 176.807 174.990 0.008 0.000 1.265 205 C CA 0.271 59.239 59.018 -0.084 0.000 1.752 205 C CB -1.347 26.272 27.740 -0.202 0.000 1.998 205 C HN 0.677 nan 8.230 nan 0.000 0.489 209 S N 0.466 115.824 115.700 -0.570 0.000 2.570 209 S HA 0.679 5.149 4.470 -0.000 0.000 0.270 209 S C -1.027 173.046 174.600 -0.878 0.000 1.149 209 S CA -0.090 57.736 58.200 -0.623 0.000 0.837 209 S CB 1.824 64.668 63.200 -0.593 0.000 1.124 209 S HN 0.584 nan 8.310 nan 0.000 0.465 210 T N -0.609 113.663 114.554 -0.469 0.000 2.919 210 T HA 0.467 4.817 4.350 -0.000 0.000 0.282 210 T C 1.670 176.407 174.700 0.061 0.000 1.020 210 T CA 0.223 62.174 62.100 -0.248 0.000 0.994 210 T CB 0.497 69.281 68.868 -0.140 0.000 1.180 210 T HN 0.972 nan 8.240 nan 0.000 0.566 211 T N -2.087 112.651 114.554 0.306 0.000 2.849 211 T HA -0.160 4.189 4.350 -0.000 0.000 0.270 211 T C 1.557 176.414 174.700 0.261 0.000 1.066 211 T CA 1.649 63.964 62.100 0.359 0.000 1.130 211 T CB -0.664 68.442 68.868 0.398 0.000 0.864 211 T HN 0.791 nan 8.240 nan 0.000 0.481 212 E N 1.200 121.554 120.200 0.257 0.000 2.047 212 E HA -0.190 4.159 4.350 -0.000 0.000 0.191 212 E C 1.748 178.413 176.600 0.108 0.000 0.987 212 E CA 1.504 58.033 56.400 0.215 0.000 0.799 212 E CB -0.131 29.738 29.700 0.282 0.000 0.752 212 E HN 0.536 nan 8.360 nan 0.000 0.449 213 D N 0.756 121.187 120.400 0.052 0.000 2.144 213 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 213 D C 2.196 178.506 176.300 0.016 0.000 0.984 213 D CA 1.500 55.503 54.000 0.004 0.000 0.834 213 D CB -0.306 40.458 40.800 -0.060 0.000 0.955 213 D HN 0.505 nan 8.370 nan 0.000 0.465 214 I N -1.304 119.298 120.570 0.053 0.000 2.500 214 I HA 0.036 4.205 4.170 -0.000 0.000 0.252 214 I C 2.336 178.495 176.117 0.069 0.000 1.142 214 I CA 0.810 62.155 61.300 0.076 0.000 1.451 214 I CB -0.284 37.802 38.000 0.144 0.000 1.093 214 I HN -0.185 nan 8.210 nan 0.000 0.430 215 A N 1.718 124.587 122.820 0.082 0.000 1.933 215 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 215 A C 2.279 179.868 177.584 0.009 0.000 1.175 215 A CA 1.886 53.955 52.037 0.054 0.000 0.628 215 A CB -0.816 18.228 19.000 0.072 0.000 0.814 215 A HN 0.521 nan 8.150 nan 0.000 0.444 216 L N -0.137 121.085 121.223 -0.001 0.000 2.072 216 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 216 L C 2.180 178.996 176.870 -0.090 0.000 1.079 216 L CA 1.622 56.427 54.840 -0.058 0.000 0.752 216 L CB -0.473 41.555 42.059 -0.052 0.000 0.906 216 L HN 0.416 nan 8.230 nan 0.000 0.436 217 I N -0.489 120.053 120.570 -0.046 0.000 2.286 217 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 217 I C 2.448 178.553 176.117 -0.020 0.000 1.115 217 I CA 1.266 62.543 61.300 -0.039 0.000 1.392 217 I CB -1.061 36.935 38.000 -0.006 0.000 1.065 217 I HN 0.401 nan 8.210 nan 0.000 0.418 218 G N 1.048 109.847 108.800 -0.001 0.000 2.418 218 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 218 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 218 G C 1.678 176.585 174.900 0.011 0.000 1.158 218 G CA 0.666 45.773 45.100 0.010 0.000 0.771 218 G HN 0.292 nan 8.290 nan 0.000 0.545 219 L N 0.664 121.883 121.223 -0.006 0.000 2.012 219 L HA -0.008 4.331 4.340 -0.000 0.000 0.210 219 L C 2.680 179.581 176.870 0.052 0.000 1.073 219 L CA 1.528 56.381 54.840 0.021 0.000 0.748 219 L CB -0.334 41.701 42.059 -0.041 0.000 0.891 219 L HN 0.269 nan 8.230 nan 0.000 0.431 220 I N -0.901 119.636 120.570 -0.055 0.000 2.163 220 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 220 I C 2.374 178.525 176.117 0.057 0.000 1.085 220 I CA 1.515 62.783 61.300 -0.053 0.000 1.347 220 I CB -0.392 37.508 38.000 -0.168 0.000 1.044 220 I HN 0.270 nan 8.210 nan 0.000 0.408 221 L N 0.446 121.694 121.223 0.042 0.000 2.083 221 L HA -0.196 4.143 4.340 -0.000 0.000 0.209 221 L C 2.808 179.714 176.870 0.060 0.000 1.083 221 L CA 1.254 56.127 54.840 0.055 0.000 0.752 221 L CB -0.754 41.330 42.059 0.041 0.000 0.899 221 L HN 0.246 nan 8.230 nan 0.000 0.433 222 A N -1.239 121.619 122.820 0.064 0.000 2.024 222 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 222 A C 1.759 179.298 177.584 -0.075 0.000 1.164 222 A CA 1.336 53.378 52.037 0.010 0.000 0.643 222 A CB -0.675 18.344 19.000 0.032 0.000 0.806 222 A HN 0.495 nan 8.150 nan 0.000 0.451 223 H N -0.689 118.409 119.070 0.047 0.000 2.507 223 H HA 0.092 4.648 4.556 -0.000 0.000 0.294 223 H C -0.506 174.883 175.328 0.102 0.000 1.064 223 H CA 0.184 56.283 56.048 0.085 0.000 1.138 223 H CB 0.235 30.093 29.762 0.161 0.000 1.515 223 H HN 0.424 nan 8.280 nan 0.000 0.547 224 D N 0.400 120.873 120.400 0.122 0.000 2.800 224 D HA -0.152 4.488 4.640 -0.000 0.000 0.232 224 D C 1.326 177.708 176.300 0.137 0.000 1.137 224 D CA 1.170 55.231 54.000 0.101 0.000 0.718 224 D CB -1.508 39.334 40.800 0.069 0.000 1.084 224 D HN 0.798 nan 8.370 nan 0.000 0.432 225 G N -0.403 108.483 108.800 0.144 0.000 2.141 225 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.242 225 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.242 225 G C -0.060 174.937 174.900 0.161 0.000 0.982 225 G CA 0.293 45.465 45.100 0.121 0.000 0.662 225 G HN 0.542 nan 8.290 nan 0.000 0.527 226 Y N 2.052 122.403 120.300 0.085 0.000 2.327 226 Y HA 0.610 5.159 4.550 -0.000 0.000 0.336 226 Y C 0.483 176.413 175.900 0.050 0.000 1.035 226 Y CA -1.261 56.892 58.100 0.088 0.000 1.165 226 Y CB 0.703 39.232 38.460 0.114 0.000 1.181 226 Y HN 0.246 nan 8.280 nan 0.000 0.494 227 H N 9.101 127.836 119.070 -0.558 0.000 3.004 227 H HA 0.213 4.769 4.556 -0.000 0.000 0.267 227 H C -2.079 172.830 175.328 -0.699 0.000 1.165 227 H CA -2.353 53.411 56.048 -0.473 0.000 1.450 227 H CB 1.309 30.854 29.762 -0.363 0.000 1.488 227 H HN 0.570 nan 8.280 nan 0.000 0.478 228 P HA -0.000 nan 4.420 nan 0.000 0.241 228 P C 1.068 178.145 177.300 -0.372 0.000 1.191 228 P CA 0.372 63.335 63.100 -0.229 0.000 0.771 228 P CB 0.515 32.053 31.700 -0.271 0.000 0.929 229 I N -1.102 119.348 120.570 -0.200 0.000 2.628 229 I HA 0.052 4.221 4.170 -0.000 0.000 0.255 229 I C 2.460 178.321 176.117 -0.426 0.000 1.119 229 I CA 0.986 62.154 61.300 -0.220 0.000 1.448 229 I CB -0.159 37.851 38.000 0.017 0.000 1.133 229 I HN -0.242 nan 8.210 nan 0.000 0.438 230 R N -0.649 119.587 120.500 -0.440 0.000 2.210 230 R HA 0.034 4.373 4.340 -0.000 0.000 0.203 230 R C -0.153 175.952 176.300 -0.324 0.000 1.010 230 R CA 0.327 56.144 56.100 -0.472 0.000 1.008 230 R CB 0.083 29.952 30.300 -0.719 0.000 0.923 230 R HN 0.363 nan 8.270 nan 0.000 0.469 231 H N -0.204 118.720 119.070 -0.245 0.000 2.882 231 H HA -0.147 4.408 4.556 -0.000 0.000 0.314 231 H C -0.706 174.510 175.328 -0.186 0.000 1.270 231 H CA 1.086 57.022 56.048 -0.187 0.000 1.165 231 H CB -1.478 28.300 29.762 0.026 0.000 1.436 231 H HN 0.276 nan 8.280 nan 0.000 0.431 232 E N 0.521 120.521 120.200 -0.333 0.000 2.390 232 E HA 0.404 4.753 4.350 -0.000 0.000 0.277 232 E C -0.791 175.708 176.600 -0.167 0.000 0.939 232 E CA -0.812 55.508 56.400 -0.134 0.000 0.769 232 E CB 1.475 31.117 29.700 -0.097 0.000 1.251 232 E HN 0.181 nan 8.360 nan 0.000 0.450 233 Q N 2.321 122.152 119.800 0.052 0.000 2.323 233 Q HA 0.289 4.628 4.340 -0.000 0.000 0.257 233 Q C 0.205 176.233 176.000 0.047 0.000 1.022 233 Q CA 0.257 56.127 55.803 0.113 0.000 0.919 233 Q CB 0.902 29.745 28.738 0.175 0.000 1.220 233 Q HN 0.499 nan 8.270 nan 0.000 0.427 234 V N 1.981 121.916 119.914 0.035 0.000 3.263 234 V HA 0.389 4.509 4.120 -0.000 0.000 0.248 234 V C 0.617 176.727 176.094 0.026 0.000 1.145 234 V CA 0.388 62.701 62.300 0.023 0.000 1.107 234 V CB -0.033 31.813 31.823 0.038 0.000 0.797 234 V HN 0.570 nan 8.190 nan 0.000 0.467 235 I N 1.645 122.242 120.570 0.046 0.000 2.509 235 I HA 0.523 4.692 4.170 -0.000 0.000 0.293 235 I C -2.662 173.492 176.117 0.062 0.000 1.020 235 I CA -2.417 58.911 61.300 0.046 0.000 1.088 235 I CB 2.317 40.347 38.000 0.050 0.000 1.267 235 I HN 0.001 nan 8.210 nan 0.000 0.430 236 P HA 0.031 nan 4.420 nan 0.000 0.270 236 P C 0.294 177.634 177.300 0.067 0.000 1.223 236 P CA -0.327 62.808 63.100 0.059 0.000 0.785 236 P CB 0.849 32.577 31.700 0.046 0.000 0.923 237 K N 1.976 122.417 120.400 0.068 0.000 2.062 237 K HA -0.170 4.149 4.320 -0.000 0.000 0.205 237 K C 1.240 177.878 176.600 0.062 0.000 1.051 237 K CA 1.908 58.236 56.287 0.068 0.000 0.941 237 K CB -0.424 32.111 32.500 0.060 0.000 0.719 237 K HN 0.505 nan 8.250 nan 0.000 0.440 238 D N 0.479 120.914 120.400 0.058 0.000 2.144 238 D HA -0.144 4.495 4.640 -0.000 0.000 0.199 238 D C 1.955 178.304 176.300 0.081 0.000 0.984 238 D CA 1.015 55.052 54.000 0.062 0.000 0.834 238 D CB -0.627 40.205 40.800 0.054 0.000 0.955 238 D HN 0.081 nan 8.370 nan 0.000 0.465 239 V N 1.353 121.313 119.914 0.076 0.000 2.287 239 V HA -0.238 3.881 4.120 -0.000 0.000 0.248 239 V C 2.862 179.037 176.094 0.134 0.000 1.053 239 V CA 2.090 64.445 62.300 0.093 0.000 1.027 239 V CB -1.087 30.763 31.823 0.044 0.000 0.646 239 V HN 0.426 nan 8.190 nan 0.000 0.447 240 A N -0.616 122.265 122.820 0.101 0.000 1.933 240 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 240 A C 2.303 179.939 177.584 0.088 0.000 1.175 240 A CA 1.643 53.737 52.037 0.096 0.000 0.628 240 A CB -0.384 18.666 19.000 0.082 0.000 0.814 240 A HN 0.446 nan 8.150 nan 0.000 0.444 241 K N -0.794 119.653 120.400 0.077 0.000 2.057 241 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 241 K C 1.909 178.552 176.600 0.072 0.000 1.050 241 K CA 1.115 57.438 56.287 0.059 0.000 0.935 241 K CB -0.625 31.904 32.500 0.048 0.000 0.715 241 K HN 0.440 nan 8.250 nan 0.000 0.439 242 L N 1.427 122.719 121.223 0.116 0.000 2.046 242 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 242 L C 2.236 179.179 176.870 0.122 0.000 1.077 242 L CA 1.863 56.791 54.840 0.147 0.000 0.747 242 L CB -0.992 41.218 42.059 0.250 0.000 0.896 242 L HN 0.128 nan 8.230 nan 0.000 0.432 243 A N -0.489 122.447 122.820 0.194 0.000 1.892 243 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 243 A C 2.366 179.963 177.584 0.021 0.000 1.188 243 A CA 2.266 54.373 52.037 0.117 0.000 0.631 243 A CB -0.581 18.531 19.000 0.185 0.000 0.822 243 A HN 0.499 nan 8.150 nan 0.000 0.447 244 K N -0.380 120.040 120.400 0.032 0.000 2.057 244 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 244 K C 2.328 178.920 176.600 -0.013 0.000 1.049 244 K CA 1.223 57.512 56.287 0.004 0.000 0.931 244 K CB -0.380 32.123 32.500 0.004 0.000 0.714 244 K HN 0.458 nan 8.250 nan 0.000 0.440 245 A N 1.475 124.291 122.820 -0.006 0.000 1.865 245 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 245 A C 1.194 178.757 177.584 -0.035 0.000 1.191 245 A CA 1.050 53.081 52.037 -0.010 0.000 0.623 245 A CB -0.828 18.174 19.000 0.004 0.000 0.826 245 A HN 0.166 nan 8.150 nan 0.000 0.444 249 T N -3.731 110.828 114.554 0.008 0.000 3.040 249 T HA 0.063 4.412 4.350 -0.000 0.000 0.252 249 T C 1.103 175.798 174.700 -0.008 0.000 1.064 249 T CA 0.783 62.889 62.100 0.010 0.000 1.110 249 T CB -0.076 68.794 68.868 0.004 0.000 0.921 249 T HN 0.317 nan 8.240 nan 0.000 0.480 250 C N 2.094 121.369 119.300 -0.042 0.000 3.482 250 C HA 0.678 5.138 4.460 -0.000 0.000 0.299 250 C C 1.163 176.081 174.990 -0.120 0.000 2.619 250 C CA -0.738 58.244 59.018 -0.060 0.000 1.533 250 C CB -0.874 26.831 27.740 -0.058 0.000 3.079 250 C HN 0.753 nan 8.230 nan 0.000 0.433 254 N N 0.173 119.085 118.700 0.354 0.000 2.313 254 N HA 0.367 5.107 4.740 -0.000 0.000 0.207 254 N C 0.296 175.915 175.510 0.182 0.000 1.141 254 N CA 0.584 53.796 53.050 0.270 0.000 0.830 254 N CB 0.317 38.990 38.487 0.311 0.000 1.008 254 N HN 0.439 nan 8.380 nan 0.000 0.481 255 A N -0.613 122.261 122.820 0.090 0.000 2.470 255 A HA 0.230 4.549 4.320 -0.000 0.000 0.251 255 A C 1.699 179.368 177.584 0.142 0.000 1.245 255 A CA -0.229 51.770 52.037 -0.064 0.000 0.932 255 A CB 0.194 19.078 19.000 -0.192 0.000 1.037 255 A HN 0.059 nan 8.150 nan 0.000 0.522 256 S N 0.243 116.011 115.700 0.113 0.000 2.368 256 S HA -0.118 4.351 4.470 -0.000 0.000 0.225 256 S C 2.095 176.767 174.600 0.120 0.000 1.030 256 S CA 1.562 59.829 58.200 0.110 0.000 0.999 256 S CB -0.345 62.882 63.200 0.045 0.000 0.844 256 S HN 0.762 nan 8.310 nan 0.000 0.459 257 G N 1.654 110.498 108.800 0.072 0.000 2.418 257 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 257 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 257 G C 1.423 176.346 174.900 0.039 0.000 1.158 257 G CA 0.763 45.885 45.100 0.037 0.000 0.771 257 G HN 0.437 nan 8.290 nan 0.000 0.545 258 K N -0.686 119.749 120.400 0.057 0.000 2.025 258 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 258 K C 2.224 178.864 176.600 0.066 0.000 1.049 258 K CA 1.110 57.442 56.287 0.076 0.000 0.933 258 K CB -0.325 32.138 32.500 -0.061 0.000 0.714 258 K HN 0.389 nan 8.250 nan 0.000 0.438 259 Y N 0.994 121.318 120.300 0.040 0.000 2.128 259 Y HA -0.282 4.267 4.550 -0.000 0.000 0.284 259 Y C 2.513 178.452 175.900 0.066 0.000 1.154 259 Y CA 1.435 59.566 58.100 0.051 0.000 1.149 259 Y CB -0.510 37.962 38.460 0.021 0.000 0.976 259 Y HN 0.111 nan 8.280 nan 0.000 0.505 260 A N 0.077 123.016 122.820 0.197 0.000 1.892 260 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 260 A C 2.414 180.008 177.584 0.016 0.000 1.188 260 A CA 2.300 54.442 52.037 0.176 0.000 0.631 260 A CB -1.352 17.718 19.000 0.117 0.000 0.822 260 A HN 0.442 nan 8.150 nan 0.000 0.447 261 A N -2.156 120.561 122.820 -0.170 0.000 1.968 261 A HA 0.205 4.525 4.320 -0.000 0.000 0.217 261 A C 1.575 178.752 177.584 -0.678 0.000 1.169 261 A CA 1.357 53.090 52.037 -0.507 0.000 0.638 261 A CB -0.405 18.194 19.000 -0.668 0.000 0.812 261 A HN 0.511 nan 8.150 nan 0.000 0.446 262 F N -2.392 117.508 119.950 -0.083 0.000 2.706 262 F HA 0.272 4.799 4.527 -0.000 0.000 0.313 262 F C 1.381 177.131 175.800 -0.084 0.000 1.096 262 F CA 0.114 58.050 58.000 -0.106 0.000 1.219 262 F CB 0.944 39.839 39.000 -0.175 0.000 1.051 262 F HN -0.001 nan 8.300 nan 0.000 0.568 263 V N -1.409 118.569 119.914 0.106 0.000 3.161 263 V HA 0.439 4.559 4.120 -0.000 0.000 0.221 263 V C 1.798 177.984 176.094 0.153 0.000 1.296 263 V CA 0.640 63.013 62.300 0.123 0.000 1.306 263 V CB 0.019 31.954 31.823 0.187 0.000 1.171 263 V HN 0.208 nan 8.190 nan 0.000 0.513 264 G N 1.403 110.327 108.800 0.206 0.000 2.141 264 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.242 264 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.242 264 G C 0.186 175.135 174.900 0.080 0.000 0.982 264 G CA 0.374 45.621 45.100 0.245 0.000 0.662 264 G HN 1.362 nan 8.290 nan 0.000 0.527 265 V N -2.345 117.626 119.914 0.095 0.000 2.581 265 V HA 0.859 4.978 4.120 -0.000 0.000 0.303 265 V C -2.168 173.946 176.094 0.034 0.000 1.041 265 V CA -2.965 59.359 62.300 0.040 0.000 0.907 265 V CB 1.829 33.689 31.823 0.062 0.000 0.994 265 V HN 0.022 nan 8.190 nan 0.000 0.442 266 P HA 0.482 nan 4.420 nan 0.000 0.267 266 P C -0.431 176.865 177.300 -0.008 0.000 1.209 266 P CA 0.539 63.635 63.100 -0.007 0.000 0.763 266 P CB 0.735 32.424 31.700 -0.019 0.000 0.816 267 A N 2.833 125.634 122.820 -0.031 0.000 2.539 267 A HA 0.781 5.100 4.320 -0.000 0.000 0.296 267 A C -1.022 176.502 177.584 -0.100 0.000 1.073 267 A CA -0.606 51.393 52.037 -0.063 0.000 0.700 267 A CB 1.682 20.618 19.000 -0.106 0.000 1.296 267 A HN 0.330 nan 8.150 nan 0.000 0.405 268 K N 0.622 120.969 120.400 -0.087 0.000 2.507 268 K HA 0.611 4.931 4.320 -0.000 0.000 0.251 268 K C -0.377 176.176 176.600 -0.078 0.000 0.943 268 K CA 0.108 56.336 56.287 -0.099 0.000 0.794 268 K CB 1.674 34.142 32.500 -0.055 0.000 1.188 268 K HN 0.994 nan 8.250 nan 0.000 0.428 269 S N 1.495 117.130 115.700 -0.109 0.000 2.690 269 S HA 0.898 5.368 4.470 -0.000 0.000 0.291 269 S C 0.082 174.728 174.600 0.077 0.000 1.138 269 S CA -0.499 57.696 58.200 -0.007 0.000 1.013 269 S CB 1.596 64.818 63.200 0.037 0.000 1.053 269 S HN 0.699 nan 8.310 nan 0.000 0.539 270 G N -0.387 108.511 108.800 0.162 0.000 2.620 270 G HA2 0.506 4.466 3.960 -0.000 0.000 0.301 270 G HA3 0.506 4.466 3.960 -0.000 0.000 0.301 270 G C 0.441 175.471 174.900 0.217 0.000 1.347 270 G CA -0.424 44.808 45.100 0.220 0.000 0.971 270 G HN 1.408 nan 8.290 nan 0.000 0.488 271 V N -0.506 119.543 119.914 0.224 0.000 3.078 271 V HA -0.039 4.080 4.120 -0.000 0.000 0.265 271 V C 2.167 178.300 176.094 0.065 0.000 1.122 271 V CA 1.959 64.338 62.300 0.132 0.000 1.141 271 V CB -0.406 31.491 31.823 0.124 0.000 0.735 271 V HN 0.741 nan 8.190 nan 0.000 0.498 272 S N 0.073 115.829 115.700 0.094 0.000 2.607 272 S HA 0.389 4.859 4.470 -0.000 0.000 0.224 272 S C 1.657 176.317 174.600 0.101 0.000 0.969 272 S CA 0.638 58.905 58.200 0.112 0.000 0.927 272 S CB 0.122 63.443 63.200 0.202 0.000 0.772 272 S HN 1.693 nan 8.310 nan 0.000 0.533 273 G N 0.111 108.927 108.800 0.026 0.000 2.148 273 G HA2 -0.032 3.927 3.960 -0.000 0.000 0.203 273 G HA3 -0.032 3.927 3.960 -0.000 0.000 0.203 273 G C 0.240 175.066 174.900 -0.123 0.000 0.993 273 G CA -0.451 44.595 45.100 -0.090 0.000 0.661 273 G HN 0.993 nan 8.290 nan 0.000 0.518 274 G N -0.442 108.292 108.800 -0.111 0.000 2.420 274 G HA2 0.698 4.658 3.960 -0.000 0.000 0.284 274 G HA3 0.698 4.658 3.960 -0.000 0.000 0.284 274 G C -0.030 174.879 174.900 0.014 0.000 1.177 274 G CA -0.353 44.658 45.100 -0.149 0.000 0.841 274 G HN 0.568 nan 8.290 nan 0.000 0.527 278 L N -2.796 118.437 121.223 0.017 0.000 2.653 278 L HA 0.894 5.234 4.340 -0.000 0.000 0.257 278 L C -1.378 175.495 176.870 0.005 0.000 0.969 278 L CA -0.806 54.038 54.840 0.006 0.000 0.869 278 L CB 1.673 43.737 42.059 0.008 0.000 1.439 278 L HN 0.690 nan 8.230 nan 0.000 0.414 279 V N 1.475 121.389 119.914 -0.000 0.000 2.443 279 V HA 0.607 4.727 4.120 -0.000 0.000 0.293 279 V C -2.244 173.839 176.094 -0.018 0.000 1.021 279 V CA -1.361 60.943 62.300 0.007 0.000 0.848 279 V CB 1.663 33.515 31.823 0.048 0.000 0.998 279 V HN 0.734 nan 8.190 nan 0.000 0.424 280 P HA 0.256 nan 4.420 nan 0.000 0.272 280 P C -2.682 174.563 177.300 -0.092 0.000 1.230 280 P CA -1.347 61.693 63.100 -0.101 0.000 0.788 280 P CB -0.163 31.480 31.700 -0.095 0.000 0.949 281 P HA 0.078 nan 4.420 nan 0.000 0.268 281 P C -0.265 177.003 177.300 -0.053 0.000 1.204 281 P CA 0.476 63.523 63.100 -0.088 0.000 0.768 281 P CB 0.314 31.936 31.700 -0.130 0.000 0.842 288 P HA 0.485 nan 4.420 nan 0.000 0.276 288 P C -0.751 176.199 177.300 -0.583 0.000 1.261 288 P CA -0.182 62.458 63.100 -0.767 0.000 0.800 288 P CB 0.231 31.017 31.700 -1.524 0.000 1.066 289 F N -1.270 118.586 119.950 -0.157 0.000 2.983 289 F HA -0.216 4.311 4.527 -0.000 0.000 0.288 289 F C 1.654 177.434 175.800 -0.033 0.000 0.980 289 F CA 0.610 58.561 58.000 -0.082 0.000 0.965 289 F CB -2.318 36.642 39.000 -0.067 0.000 0.967 289 F HN 0.411 nan 8.300 nan 0.000 0.800 290 Q N -1.407 118.434 119.800 0.067 0.000 2.230 290 Q HA -0.065 4.274 4.340 -0.000 0.000 0.202 290 Q C 1.643 177.684 176.000 0.068 0.000 0.963 290 Q CA 1.552 57.387 55.803 0.053 0.000 0.866 290 Q CB -0.170 28.575 28.738 0.012 0.000 0.931 290 Q HN 0.475 nan 8.270 nan 0.000 0.452 291 S N 0.378 116.137 115.700 0.097 0.000 2.607 291 S HA 0.268 4.738 4.470 -0.000 0.000 0.224 291 S C 0.701 175.394 174.600 0.154 0.000 0.969 291 S CA 0.437 58.711 58.200 0.123 0.000 0.927 291 S CB -0.099 63.187 63.200 0.144 0.000 0.772 291 S HN 0.763 nan 8.310 nan 0.000 0.533 292 G N 0.348 109.230 108.800 0.137 0.000 2.710 292 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.668 292 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.668 292 G C -0.427 174.539 174.900 0.111 0.000 1.320 292 G CA -0.762 44.401 45.100 0.105 0.000 0.860 292 G HN 1.324 nan 8.290 nan 0.000 0.538 293 C N -1.924 117.393 119.300 0.028 0.000 3.275 293 C HA 0.928 5.388 4.460 -0.000 0.000 0.345 293 C C 0.412 175.363 174.990 -0.064 0.000 1.257 293 C CA 0.218 59.187 59.018 -0.081 0.000 1.203 293 C CB 1.372 28.869 27.740 -0.405 0.000 1.492 293 C HN 2.722 nan 8.230 nan 0.000 0.484 294 G N 0.416 109.173 108.800 -0.071 0.000 2.417 294 G HA2 0.801 4.760 3.960 -0.000 0.000 0.334 294 G HA3 0.801 4.760 3.960 -0.000 0.000 0.334 294 G C -1.305 173.565 174.900 -0.050 0.000 1.150 294 G CA -0.816 44.261 45.100 -0.037 0.000 0.923 294 G HN 0.979 nan 8.290 nan 0.000 0.485 295 I N 0.601 121.170 120.570 -0.002 0.000 2.533 295 I HA 0.532 4.702 4.170 -0.000 0.000 0.290 295 I C 0.256 176.421 176.117 0.080 0.000 1.056 295 I CA -0.776 60.544 61.300 0.033 0.000 1.057 295 I CB 2.691 40.718 38.000 0.046 0.000 1.240 295 I HN 0.619 nan 8.210 nan 0.000 0.423 296 G N 6.807 115.681 108.800 0.123 0.000 2.530 296 G HA2 0.825 4.784 3.960 -0.000 0.000 0.316 296 G HA3 0.825 4.784 3.960 -0.000 0.000 0.316 296 G C -1.093 173.928 174.900 0.202 0.000 1.298 296 G CA -0.354 44.850 45.100 0.174 0.000 0.948 296 G HN 0.443 nan 8.290 nan 0.000 0.486 297 I N 1.086 121.768 120.570 0.187 0.000 2.647 297 I HA 0.419 4.588 4.170 -0.000 0.000 0.295 297 I C -1.560 174.645 176.117 0.145 0.000 1.078 297 I CA -1.059 60.343 61.300 0.170 0.000 1.048 297 I CB 2.943 41.012 38.000 0.115 0.000 1.239 297 I HN 0.586 nan 8.210 nan 0.000 0.421 298 Y N 3.749 124.024 120.300 -0.042 0.000 2.373 298 Y HA 0.700 5.250 4.550 -0.000 0.000 0.336 298 Y C -0.328 175.503 175.900 -0.116 0.000 0.979 298 Y CA -0.593 57.372 58.100 -0.225 0.000 1.080 298 Y CB 2.133 40.437 38.460 -0.261 0.000 1.190 298 Y HN 0.550 nan 8.280 nan 0.000 0.446 299 G N 6.741 115.171 108.800 -0.617 0.000 2.562 299 G HA2 0.244 4.204 3.960 -0.000 0.000 0.298 299 G HA3 0.244 4.204 3.960 -0.000 0.000 0.298 299 G C -2.881 171.732 174.900 -0.478 0.000 1.499 299 G CA -1.208 43.586 45.100 -0.509 0.000 1.036 299 G HN 0.448 nan 8.290 nan 0.000 0.543 300 P HA -0.040 nan 4.420 nan 0.000 0.219 300 P C 1.308 178.516 177.300 -0.154 0.000 1.146 300 P CA 1.183 64.081 63.100 -0.336 0.000 0.808 300 P CB 0.397 31.936 31.700 -0.269 0.000 0.779 301 A N 0.488 123.229 122.820 -0.132 0.000 2.444 301 A HA 0.372 4.692 4.320 -0.000 0.000 0.273 301 A C 0.475 178.036 177.584 -0.038 0.000 1.136 301 A CA -0.237 51.763 52.037 -0.061 0.000 0.799 301 A CB -1.121 17.856 19.000 -0.037 0.000 1.081 301 A HN 0.211 nan 8.150 nan 0.000 0.509 302 I N 0.108 120.669 120.570 -0.015 0.000 2.707 302 I HA 0.742 4.912 4.170 -0.000 0.000 0.309 302 I C -0.059 176.075 176.117 0.029 0.000 1.001 302 I CA -1.140 60.167 61.300 0.011 0.000 1.129 302 I CB 1.630 39.640 38.000 0.017 0.000 1.308 302 I HN 0.624 nan 8.210 nan 0.000 0.466 303 D N 1.811 122.249 120.400 0.063 0.000 2.511 303 D HA 0.159 4.799 4.640 -0.000 0.000 0.276 303 D C 0.292 176.617 176.300 0.041 0.000 1.220 303 D CA -0.413 53.635 54.000 0.079 0.000 1.077 303 D CB 0.336 41.230 40.800 0.157 0.000 1.126 303 D HN 0.651 nan 8.370 nan 0.000 0.583 304 E N -1.440 118.753 120.200 -0.011 0.000 2.502 304 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 304 E C 0.541 176.952 176.600 -0.315 0.000 1.062 304 E CA 0.308 56.604 56.400 -0.173 0.000 0.867 304 E CB -0.220 29.333 29.700 -0.246 0.000 0.888 304 E HN 0.504 nan 8.360 nan 0.000 0.510 305 Y N -0.189 120.110 120.300 -0.003 0.000 2.458 305 Y HA 0.249 4.798 4.550 -0.001 0.000 0.254 305 Y C 1.701 177.545 175.900 -0.093 0.000 1.120 305 Y CA 0.228 58.329 58.100 0.002 0.000 1.282 305 Y CB 1.112 39.628 38.460 0.093 0.000 1.109 305 Y HN 0.114 nan 8.280 nan 0.000 0.526 306 G N 0.609 109.424 108.800 0.025 0.000 2.138 306 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.193 306 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.193 306 G C -0.477 174.457 174.900 0.057 0.000 0.998 306 G CA -0.311 44.706 45.100 -0.139 0.000 0.668 306 G HN 0.425 nan 8.290 nan 0.000 0.516 307 N N -0.029 118.768 118.700 0.162 0.000 2.384 307 N HA 0.569 5.309 4.740 -0.000 0.000 0.301 307 N C 0.141 175.712 175.510 0.101 0.000 1.133 307 N CA -0.160 52.990 53.050 0.165 0.000 0.853 307 N CB 1.479 40.071 38.487 0.174 0.000 1.241 307 N HN 0.155 nan 8.380 nan 0.000 0.502 308 S N 1.171 116.904 115.700 0.054 0.000 2.626 308 S HA -0.039 4.431 4.470 -0.000 0.000 0.303 308 S C 1.107 175.727 174.600 0.033 0.000 1.256 308 S CA -0.261 57.945 58.200 0.009 0.000 1.069 308 S CB -0.017 63.161 63.200 -0.037 0.000 0.807 308 S HN 0.522 nan 8.310 nan 0.000 0.500 309 L N 4.710 125.944 121.223 0.019 0.000 1.988 309 L HA -0.077 4.262 4.340 -0.000 0.000 0.207 309 L C 2.714 179.572 176.870 -0.020 0.000 1.071 309 L CA 2.055 56.910 54.840 0.024 0.000 0.744 309 L CB -0.765 41.317 42.059 0.037 0.000 0.893 309 L HN 0.960 nan 8.230 nan 0.000 0.433 310 T N -4.223 110.320 114.554 -0.020 0.000 3.014 310 T HA 0.008 4.358 4.350 -0.000 0.000 0.263 310 T C 1.786 176.447 174.700 -0.066 0.000 1.078 310 T CA 0.561 62.640 62.100 -0.035 0.000 1.135 310 T CB -0.553 68.348 68.868 0.054 0.000 0.895 310 T HN 0.403 nan 8.240 nan 0.000 0.480 311 G N 1.731 110.507 108.800 -0.040 0.000 2.408 311 G HA2 0.278 4.238 3.960 -0.000 0.000 0.217 311 G HA3 0.278 4.238 3.960 -0.000 0.000 0.217 311 G C 0.943 175.839 174.900 -0.007 0.000 1.150 311 G CA 0.280 45.371 45.100 -0.015 0.000 0.776 311 G HN 0.789 nan 8.290 nan 0.000 0.542 315 L N 0.886 122.105 121.223 -0.006 0.000 2.042 315 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 315 L C 2.338 179.215 176.870 0.011 0.000 1.076 315 L CA 2.443 57.319 54.840 0.059 0.000 0.749 315 L CB -0.207 41.922 42.059 0.118 0.000 0.893 315 L HN 0.514 nan 8.230 nan 0.000 0.432 316 K N -1.006 119.354 120.400 -0.067 0.000 2.097 316 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 316 K C 0.971 177.457 176.600 -0.190 0.000 1.050 316 K CA 0.603 56.818 56.287 -0.120 0.000 0.938 316 K CB -0.132 32.246 32.500 -0.202 0.000 0.718 316 K HN 0.351 nan 8.250 nan 0.000 0.442 320 Q N 0.128 119.856 119.800 -0.121 0.000 2.062 320 Q HA -0.093 4.247 4.340 -0.000 0.000 0.196 320 Q C 1.761 177.673 176.000 -0.146 0.000 0.967 320 Q CA 1.766 57.486 55.803 -0.139 0.000 0.832 320 Q CB -0.078 28.518 28.738 -0.236 0.000 0.899 320 Q HN 0.688 nan 8.270 nan 0.000 0.442 321 E N -0.058 119.969 120.200 -0.288 0.000 2.051 321 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 321 E C 0.952 177.600 176.600 0.079 0.000 0.991 321 E CA 1.146 57.422 56.400 -0.207 0.000 0.799 321 E CB 0.000 29.462 29.700 -0.398 0.000 0.748 321 E HN 0.327 nan 8.360 nan 0.000 0.449 322 W N 0.956 122.347 121.300 0.151 0.000 3.239 322 W HA 0.316 4.975 4.660 -0.000 0.000 0.348 322 W C -0.438 176.147 176.519 0.111 0.000 1.183 322 W CA 0.011 57.448 57.345 0.152 0.000 1.819 322 W CB -0.585 29.012 29.460 0.230 0.000 1.091 322 W HN 0.125 nan 8.180 nan 0.000 0.629 323 E N 0.312 120.660 120.200 0.246 0.000 2.230 323 E HA -0.237 4.113 4.350 -0.000 0.000 0.206 323 E C 0.830 177.533 176.600 0.172 0.000 1.309 323 E CA 0.096 56.593 56.400 0.162 0.000 0.697 323 E CB -1.506 28.270 29.700 0.126 0.000 1.146 323 E HN 0.291 nan 8.360 nan 0.000 0.363 324 L N -0.457 120.882 121.223 0.194 0.000 2.418 324 L HA 0.034 4.374 4.340 -0.000 0.000 0.218 324 L C 1.428 178.360 176.870 0.103 0.000 1.125 324 L CA 0.086 55.036 54.840 0.184 0.000 0.835 324 L CB 0.077 42.279 42.059 0.239 0.000 0.953 324 L HN 0.141 nan 8.230 nan 0.000 0.454 325 S N 1.455 117.210 115.700 0.093 0.000 2.626 325 S HA -0.038 4.432 4.470 -0.000 0.000 0.303 325 S C 1.356 175.944 174.600 -0.021 0.000 1.256 325 S CA -0.359 57.883 58.200 0.069 0.000 1.069 325 S CB 0.265 63.551 63.200 0.143 0.000 0.807 325 S HN 0.371 nan 8.310 nan 0.000 0.500 326 I N 2.668 123.129 120.570 -0.182 0.000 3.550 326 I HA 0.216 4.386 4.170 -0.000 0.000 0.295 326 I C -0.182 175.683 176.117 -0.421 0.000 1.291 326 I CA -0.054 61.068 61.300 -0.296 0.000 1.298 326 I CB -0.424 37.370 38.000 -0.342 0.000 1.026 326 I HN 0.346 nan 8.210 nan 0.000 0.491 327 F N 0.000 119.949 119.950 -0.002 0.000 2.286 327 F HA 0.000 4.527 4.527 0.000 0.000 0.279 327 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 327 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 327 F HN 0.000 nan 8.300 nan 0.000 0.574