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 2df4_1_B DATA FIRST_RESID 2 DATA SEQUENCE HFETVIGLEV HVELKTDSKM FSPSPAHFGA EPNSNTNVID LAYPGVLPVV DATA SEQUENCE NKRAVDWAMR AAMALNMEIA TESKFDRKNY FYPDNPKAYQ ISQFDQPIGE DATA SEQUENCE NGYIDIEVDG ETKRIGITRL HMEEDAGKST HKGEYSLVDL NRQGTPLIEI DATA SEQUENCE VSEPDIRSPK EAYAYLEKLR SIIQYTGVSD VKMEEGSLRC DANISLRPYG DATA SEQUENCE QEKFGTKAEL KNLNSFNYVR KGLEYEEKRQ EEELLNGGEI GQETRRFDES DATA SEQUENCE TGKTILMRVK EGSDDYRYFP EPDIVPLYID DAWKERVRQT IPELPDERKA DATA SEQUENCE KYVNELGLPA YDAHVLTLTK EMSDFFESTI EHGADVKLTS NWLMGGVNEY DATA SEQUENCE LNKNQVELLD TKLTPENLAG MIKLIEDGTM SSKIAKKVFP ELAAKGGNA 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.194 175.328 -0.223 0.000 0.993 2 H CA 0.000 55.978 56.048 -0.116 0.000 1.023 2 H CB 0.000 29.503 29.762 -0.432 0.000 1.292 3 F N 1.063 120.696 119.950 -0.529 0.000 2.680 3 F HA 0.580 5.109 4.527 0.003 0.000 0.315 3 F C -1.771 173.446 175.800 -0.972 0.000 1.099 3 F CA -1.145 56.266 58.000 -0.982 0.000 1.033 3 F CB 1.904 40.456 39.000 -0.746 0.000 1.285 3 F HN 0.218 nan 8.300 nan 0.000 0.457 4 E N 1.426 121.287 120.200 -0.565 0.000 2.158 4 E HA 0.473 4.825 4.350 0.003 0.000 0.271 4 E C -0.967 175.502 176.600 -0.219 0.000 0.911 4 E CA -0.975 55.325 56.400 -0.166 0.000 0.767 4 E CB 2.031 31.742 29.700 0.019 0.000 1.120 4 E HN 0.634 nan 8.360 nan 0.000 0.405 5 T N 0.390 114.817 114.554 -0.212 0.000 2.723 5 T HA 0.320 4.672 4.350 0.003 0.000 0.297 5 T C 0.207 174.856 174.700 -0.086 0.000 0.925 5 T CA -0.814 61.141 62.100 -0.242 0.000 1.030 5 T CB 0.518 69.198 68.868 -0.313 0.000 0.905 5 T HN 0.305 nan 8.240 nan 0.000 0.502 6 V N 6.157 126.063 119.914 -0.014 0.000 2.432 6 V HA 0.582 4.704 4.120 0.003 0.000 0.275 6 V C 0.478 176.560 176.094 -0.020 0.000 1.043 6 V CA -0.811 61.509 62.300 0.034 0.000 0.925 6 V CB 0.257 32.186 31.823 0.177 0.000 0.985 6 V HN 0.989 nan 8.190 nan 0.000 0.466 7 I N 1.694 122.234 120.570 -0.049 0.000 2.752 7 I HA 0.985 5.157 4.170 0.003 0.000 0.295 7 I C -0.136 175.916 176.117 -0.108 0.000 1.219 7 I CA -0.618 60.637 61.300 -0.075 0.000 1.030 7 I CB 2.434 40.388 38.000 -0.075 0.000 1.259 7 I HN 0.648 nan 8.210 nan 0.000 0.423 8 G N 5.063 113.796 108.800 -0.112 0.000 2.574 8 G HA2 0.756 4.718 3.960 0.003 0.000 0.299 8 G HA3 0.756 4.718 3.960 0.003 0.000 0.299 8 G C -1.532 173.291 174.900 -0.127 0.000 1.298 8 G CA -0.939 44.074 45.100 -0.146 0.000 0.952 8 G HN 0.608 nan 8.290 nan 0.000 0.477 9 L N 0.714 121.844 121.223 -0.153 0.000 2.349 9 L HA 0.453 4.795 4.340 0.003 0.000 0.278 9 L C -0.150 176.706 176.870 -0.024 0.000 0.996 9 L CA -0.660 54.139 54.840 -0.068 0.000 0.825 9 L CB 2.368 44.410 42.059 -0.028 0.000 1.243 9 L HN 0.614 nan 8.230 nan 0.000 0.412 10 E N 3.553 123.747 120.200 -0.011 0.000 2.046 10 E HA 0.405 4.757 4.350 0.003 0.000 0.279 10 E C -1.423 175.161 176.600 -0.026 0.000 0.989 10 E CA -0.509 55.872 56.400 -0.031 0.000 0.798 10 E CB 1.201 30.902 29.700 0.001 0.000 1.086 10 E HN 0.328 nan 8.360 nan 0.000 0.399 11 V N 5.013 124.880 119.914 -0.078 0.000 2.417 11 V HA 0.288 4.410 4.120 0.003 0.000 0.291 11 V C -0.678 175.315 176.094 -0.168 0.000 1.024 11 V CA -0.796 61.478 62.300 -0.043 0.000 0.861 11 V CB 1.334 33.162 31.823 0.009 0.000 0.985 11 V HN 0.700 nan 8.190 nan 0.000 0.436 12 H N 2.043 121.120 119.070 0.012 0.000 2.499 12 H HA 0.782 5.340 4.556 0.004 0.000 0.340 12 H C -0.575 174.764 175.328 0.018 0.000 1.148 12 H CA -0.478 55.572 56.048 0.004 0.000 1.215 12 H CB 2.022 31.796 29.762 0.019 0.000 1.529 12 H HN 0.444 nan 8.280 nan 0.000 0.510 13 V N 2.243 122.233 119.914 0.127 0.000 2.709 13 V HA 0.182 4.304 4.120 0.003 0.000 0.308 13 V C -0.359 175.797 176.094 0.105 0.000 1.062 13 V CA -0.931 61.425 62.300 0.094 0.000 0.901 13 V CB 2.052 33.906 31.823 0.052 0.000 1.003 13 V HN 0.796 nan 8.190 nan 0.000 0.425 14 E N 3.564 123.825 120.200 0.101 0.000 2.089 14 E HA 0.360 4.712 4.350 0.003 0.000 0.284 14 E C -1.203 175.474 176.600 0.129 0.000 1.023 14 E CA -0.664 55.799 56.400 0.105 0.000 0.819 14 E CB 1.264 31.022 29.700 0.096 0.000 1.076 14 E HN 0.336 nan 8.360 nan 0.000 0.396 15 L N 4.208 125.522 121.223 0.151 0.000 2.410 15 L HA 0.044 4.386 4.340 0.003 0.000 0.273 15 L C 0.767 177.783 176.870 0.243 0.000 1.152 15 L CA 0.284 55.275 54.840 0.253 0.000 0.855 15 L CB 0.158 42.378 42.059 0.268 0.000 1.129 15 L HN 0.368 nan 8.230 nan 0.000 0.463 16 K N 1.405 122.029 120.400 0.373 0.000 2.180 16 K HA 0.346 4.668 4.320 0.003 0.000 0.250 16 K C -0.267 176.498 176.600 0.274 0.000 1.135 16 K CA -0.459 56.004 56.287 0.294 0.000 1.037 16 K CB -0.168 32.486 32.500 0.258 0.000 1.624 16 K HN 0.650 nan 8.250 nan 0.000 0.382 17 T N -1.279 113.293 114.554 0.029 0.000 2.948 17 T HA 0.202 4.554 4.350 0.003 0.000 0.285 17 T C 0.421 175.083 174.700 -0.064 0.000 1.019 17 T CA -0.707 61.280 62.100 -0.187 0.000 1.013 17 T CB 1.437 70.094 68.868 -0.352 0.000 1.117 17 T HN 0.225 nan 8.240 nan 0.000 0.533 18 D N 1.235 121.582 120.400 -0.089 0.000 2.078 18 D HA 0.013 4.655 4.640 0.003 0.000 0.193 18 D C 1.406 177.693 176.300 -0.020 0.000 0.990 18 D CA 1.605 55.586 54.000 -0.031 0.000 0.827 18 D CB -0.425 40.349 40.800 -0.042 0.000 0.975 18 D HN 0.731 nan 8.370 nan 0.000 0.451 19 S N -0.569 115.096 115.700 -0.058 0.000 2.745 19 S HA 0.465 4.937 4.470 0.003 0.000 0.292 19 S C 0.182 174.740 174.600 -0.070 0.000 1.133 19 S CA -1.009 57.162 58.200 -0.048 0.000 0.998 19 S CB 2.197 65.365 63.200 -0.054 0.000 1.087 19 S HN -0.119 nan 8.310 nan 0.000 0.551 20 K N -0.307 120.054 120.400 -0.064 0.000 2.143 20 K HA 0.152 4.474 4.320 0.003 0.000 0.239 20 K C 1.166 177.661 176.600 -0.176 0.000 1.048 20 K CA -0.452 55.779 56.287 -0.094 0.000 0.867 20 K CB 0.012 32.471 32.500 -0.068 0.000 1.088 20 K HN 0.592 nan 8.250 nan 0.000 0.510 21 M N 0.283 119.711 119.600 -0.287 0.000 2.059 21 M HA -0.074 4.408 4.480 0.003 0.000 0.259 21 M C 0.548 176.423 176.300 -0.708 0.000 1.072 21 M CA 1.984 56.924 55.300 -0.599 0.000 1.117 21 M CB 0.113 32.171 32.600 -0.904 0.000 1.320 21 M HN 0.538 nan 8.290 nan 0.000 0.408 22 F N -0.942 118.968 119.950 -0.066 0.000 2.698 22 F HA 0.489 5.017 4.527 0.003 0.000 0.304 22 F C 0.268 176.030 175.800 -0.064 0.000 1.108 22 F CA -0.495 57.453 58.000 -0.086 0.000 1.263 22 F CB -0.044 38.895 39.000 -0.103 0.000 1.013 22 F HN 0.067 nan 8.300 nan 0.000 0.532 23 S N 0.901 116.621 115.700 0.034 0.000 2.536 23 S HA 0.389 4.861 4.470 0.003 0.000 0.271 23 S C -2.210 172.378 174.600 -0.020 0.000 1.134 23 S CA -1.251 56.957 58.200 0.013 0.000 0.897 23 S CB 1.824 65.030 63.200 0.009 0.000 1.094 23 S HN -0.118 nan 8.310 nan 0.000 0.473 24 P HA 0.029 nan 4.420 nan 0.000 0.234 24 P C 0.173 177.460 177.300 -0.022 0.000 1.167 24 P CA 0.207 63.293 63.100 -0.024 0.000 0.763 24 P CB -0.179 31.510 31.700 -0.019 0.000 0.835 25 S N 1.937 117.624 115.700 -0.021 0.000 2.558 25 S HA 0.097 4.569 4.470 0.003 0.000 0.291 25 S C -2.178 172.422 174.600 0.001 0.000 1.306 25 S CA -0.403 57.789 58.200 -0.013 0.000 1.056 25 S CB -0.622 62.564 63.200 -0.024 0.000 0.836 25 S HN 0.131 nan 8.310 nan 0.000 0.504 26 P HA 0.130 nan 4.420 nan 0.000 0.268 26 P C -0.035 177.321 177.300 0.093 0.000 1.204 26 P CA -0.064 63.071 63.100 0.058 0.000 0.768 26 P CB 0.515 32.265 31.700 0.084 0.000 0.842 27 A N 3.078 125.955 122.820 0.095 0.000 2.066 27 A HA -0.118 4.204 4.320 0.003 0.000 0.218 27 A C 0.937 178.664 177.584 0.237 0.000 1.157 27 A CA 1.257 53.367 52.037 0.122 0.000 0.670 27 A CB -0.831 18.217 19.000 0.079 0.000 0.804 27 A HN 0.596 nan 8.150 nan 0.000 0.453 28 H N -0.416 118.741 119.070 0.144 0.000 2.459 28 H HA 0.521 5.079 4.556 0.003 0.000 0.332 28 H C -1.331 174.113 175.328 0.194 0.000 1.094 28 H CA -0.993 55.132 56.048 0.128 0.000 1.224 28 H CB 0.785 30.561 29.762 0.024 0.000 1.449 28 H HN 0.207 nan 8.280 nan 0.000 0.484 29 F N 2.028 121.880 119.950 -0.162 0.000 2.598 29 F HA 0.701 5.230 4.527 0.003 0.000 0.327 29 F C 0.446 176.232 175.800 -0.023 0.000 1.057 29 F CA -0.883 57.104 58.000 -0.022 0.000 0.957 29 F CB 0.351 39.322 39.000 -0.049 0.000 1.278 29 F HN 0.487 nan 8.300 nan 0.000 0.484 30 G N -0.186 108.711 108.800 0.161 0.000 2.546 30 G HA2 0.446 4.408 3.960 0.003 0.000 0.239 30 G HA3 0.446 4.408 3.960 0.003 0.000 0.239 30 G C 0.395 175.335 174.900 0.067 0.000 1.476 30 G CA -0.345 44.797 45.100 0.070 0.000 1.064 30 G HN 1.067 nan 8.290 nan 0.000 0.561 31 A N -1.368 121.491 122.820 0.065 0.000 2.115 31 A HA 0.315 4.637 4.320 0.003 0.000 0.211 31 A C 1.150 178.791 177.584 0.096 0.000 1.169 31 A CA 0.545 52.624 52.037 0.070 0.000 0.787 31 A CB -0.227 18.793 19.000 0.035 0.000 0.858 31 A HN 0.577 nan 8.150 nan 0.000 0.474 32 E N 2.456 122.710 120.200 0.089 0.000 2.328 32 E HA 0.152 4.504 4.350 0.003 0.000 0.265 32 E C -2.299 174.349 176.600 0.080 0.000 1.057 32 E CA -2.072 54.371 56.400 0.071 0.000 0.916 32 E CB 0.612 30.345 29.700 0.054 0.000 0.993 32 E HN 0.263 nan 8.360 nan 0.000 0.446 33 P HA -0.090 nan 4.420 nan 0.000 0.269 33 P C -0.716 176.588 177.300 0.007 0.000 1.209 33 P CA 0.077 63.198 63.100 0.035 0.000 0.776 33 P CB 0.475 32.193 31.700 0.030 0.000 0.876 34 N N 0.157 118.839 118.700 -0.029 0.000 2.710 34 N HA -0.166 4.576 4.740 0.003 0.000 0.249 34 N C 0.744 176.240 175.510 -0.023 0.000 1.059 34 N CA 1.295 54.321 53.050 -0.040 0.000 0.720 34 N CB -1.478 36.993 38.487 -0.026 0.000 0.983 34 N HN 0.633 nan 8.380 nan 0.000 0.544 35 S N -1.701 113.995 115.700 -0.008 0.000 2.506 35 S HA 0.059 4.531 4.470 0.003 0.000 0.219 35 S C 0.713 175.319 174.600 0.008 0.000 1.031 35 S CA -0.064 58.142 58.200 0.009 0.000 0.911 35 S CB 0.409 63.631 63.200 0.037 0.000 0.812 35 S HN 0.304 nan 8.310 nan 0.000 0.497 36 N N 2.819 121.518 118.700 -0.001 0.000 3.131 36 N HA 0.292 5.034 4.740 0.003 0.000 0.312 36 N C -0.282 175.198 175.510 -0.049 0.000 1.433 36 N CA 0.220 53.271 53.050 0.002 0.000 1.141 36 N CB 0.257 38.773 38.487 0.047 0.000 1.431 36 N HN 0.619 nan 8.380 nan 0.000 0.523 37 T N -2.151 112.374 114.554 -0.049 0.000 2.716 37 T HA 0.700 5.052 4.350 0.003 0.000 0.286 37 T C -0.690 173.968 174.700 -0.069 0.000 1.052 37 T CA -0.854 61.206 62.100 -0.065 0.000 1.024 37 T CB 1.698 70.522 68.868 -0.074 0.000 1.349 37 T HN 0.325 nan 8.240 nan 0.000 0.525 38 N N -1.673 116.974 118.700 -0.087 0.000 3.179 38 N HA 0.310 5.052 4.740 0.003 0.000 0.250 38 N C 1.095 176.511 175.510 -0.158 0.000 1.507 38 N CA -0.345 52.636 53.050 -0.116 0.000 0.883 38 N CB 0.480 38.918 38.487 -0.083 0.000 1.435 38 N HN 0.955 nan 8.380 nan 0.000 0.532 39 V N -1.499 118.286 119.914 -0.216 0.000 2.324 39 V HA -0.169 3.953 4.120 0.003 0.000 0.250 39 V C 1.890 177.938 176.094 -0.076 0.000 1.060 39 V CA 1.641 63.781 62.300 -0.267 0.000 1.042 39 V CB -1.115 30.564 31.823 -0.241 0.000 0.650 39 V HN 0.644 nan 8.190 nan 0.000 0.450 40 I N 0.857 121.396 120.570 -0.051 0.000 2.090 40 I HA -0.201 3.971 4.170 0.003 0.000 0.236 40 I C 2.638 178.742 176.117 -0.022 0.000 1.064 40 I CA 2.277 63.566 61.300 -0.018 0.000 1.324 40 I CB -0.750 37.245 38.000 -0.008 0.000 1.044 40 I HN 0.302 nan 8.210 nan 0.000 0.399 41 D N 0.941 121.321 120.400 -0.032 0.000 2.190 41 D HA -0.163 4.479 4.640 0.003 0.000 0.200 41 D C 2.031 178.310 176.300 -0.035 0.000 0.992 41 D CA 1.315 55.292 54.000 -0.039 0.000 0.854 41 D CB -0.261 40.508 40.800 -0.053 0.000 0.936 41 D HN 0.380 nan 8.370 nan 0.000 0.462 42 L N -0.044 121.174 121.223 -0.009 0.000 2.591 42 L HA 0.218 4.560 4.340 0.003 0.000 0.228 42 L C 1.000 177.937 176.870 0.112 0.000 1.133 42 L CA 0.041 54.919 54.840 0.063 0.000 0.880 42 L CB -0.270 41.859 42.059 0.115 0.000 1.033 42 L HN -0.078 nan 8.230 nan 0.000 0.450 43 A N -1.051 121.794 122.820 0.042 0.000 2.745 43 A HA -0.270 4.052 4.320 0.003 0.000 0.296 43 A C 0.140 177.769 177.584 0.076 0.000 1.500 43 A CA 0.454 52.488 52.037 -0.006 0.000 0.766 43 A CB -2.653 16.280 19.000 -0.112 0.000 1.030 43 A HN 0.340 nan 8.150 nan 0.000 0.489 44 Y N 0.319 120.582 120.300 -0.061 0.000 2.457 44 Y HA 0.355 4.907 4.550 0.003 0.000 0.341 44 Y C -1.033 174.846 175.900 -0.036 0.000 1.240 44 Y CA -0.823 57.251 58.100 -0.043 0.000 1.437 44 Y CB 0.297 38.737 38.460 -0.033 0.000 1.328 44 Y HN 0.392 nan 8.280 nan 0.000 0.588 45 P HA 0.067 nan 4.420 nan 0.000 0.266 45 P C 0.493 177.828 177.300 0.058 0.000 1.195 45 P CA 1.101 64.210 63.100 0.015 0.000 0.768 45 P CB 0.733 32.417 31.700 -0.027 0.000 0.838 46 G N 1.098 109.924 108.800 0.043 0.000 2.159 46 G HA2 -0.196 3.766 3.960 0.003 0.000 0.256 46 G HA3 -0.196 3.766 3.960 0.003 0.000 0.256 46 G C 0.056 174.982 174.900 0.043 0.000 0.977 46 G CA 0.126 45.252 45.100 0.043 0.000 0.652 46 G HN 0.745 nan 8.290 nan 0.000 0.531 47 V N -1.389 118.552 119.914 0.046 0.000 2.743 47 V HA 0.891 5.013 4.120 0.003 0.000 0.301 47 V C 0.526 176.634 176.094 0.023 0.000 1.057 47 V CA -1.186 61.133 62.300 0.032 0.000 1.006 47 V CB 1.857 33.699 31.823 0.032 0.000 1.024 47 V HN 0.385 nan 8.190 nan 0.000 0.473 48 L N 3.394 124.627 121.223 0.016 0.000 2.354 48 L HA 0.653 4.995 4.340 0.003 0.000 0.264 48 L C -2.461 174.410 176.870 0.002 0.000 1.008 48 L CA -1.823 53.023 54.840 0.010 0.000 0.819 48 L CB 2.778 44.844 42.059 0.012 0.000 1.339 48 L HN 0.529 nan 8.230 nan 0.000 0.420 49 P HA 0.254 nan 4.420 nan 0.000 0.285 49 P C -1.215 176.092 177.300 0.011 0.000 1.259 49 P CA -0.333 62.749 63.100 -0.029 0.000 0.794 49 P CB 1.820 33.378 31.700 -0.237 0.000 0.940 50 V N 3.574 123.543 119.914 0.092 0.000 2.409 50 V HA 0.120 4.242 4.120 0.003 0.000 0.290 50 V C 0.452 176.622 176.094 0.127 0.000 1.017 50 V CA -0.953 61.394 62.300 0.077 0.000 0.841 50 V CB 1.677 33.526 31.823 0.043 0.000 1.003 50 V HN 0.302 nan 8.190 nan 0.000 0.426 51 V N 3.790 123.781 119.914 0.128 0.000 2.599 51 V HA 0.047 4.169 4.120 0.003 0.000 0.300 51 V C 0.893 177.005 176.094 0.031 0.000 1.034 51 V CA 0.011 62.378 62.300 0.112 0.000 1.115 51 V CB 0.522 32.413 31.823 0.115 0.000 0.934 51 V HN 0.926 nan 8.190 nan 0.000 0.485 52 N N 4.041 122.709 118.700 -0.054 0.000 2.401 52 N HA 0.060 4.802 4.740 0.003 0.000 0.255 52 N C 0.949 176.443 175.510 -0.026 0.000 1.110 52 N CA -0.065 52.938 53.050 -0.078 0.000 0.949 52 N CB 0.924 39.314 38.487 -0.161 0.000 1.110 52 N HN 0.790 nan 8.380 nan 0.000 0.490 53 K N 4.110 124.505 120.400 -0.009 0.000 2.032 53 K HA -0.172 4.150 4.320 0.003 0.000 0.209 53 K C 1.886 178.497 176.600 0.019 0.000 1.048 53 K CA 1.219 57.528 56.287 0.038 0.000 0.927 53 K CB 0.028 32.524 32.500 -0.007 0.000 0.712 53 K HN 0.522 nan 8.250 nan 0.000 0.441 54 R N 0.026 120.456 120.500 -0.117 0.000 2.081 54 R HA -0.125 4.217 4.340 0.003 0.000 0.235 54 R C 2.170 178.282 176.300 -0.314 0.000 1.131 54 R CA 1.390 57.322 56.100 -0.279 0.000 0.960 54 R CB -0.415 29.572 30.300 -0.521 0.000 0.856 54 R HN 0.330 nan 8.270 nan 0.000 0.436 55 A N 0.217 122.891 122.820 -0.245 0.000 1.948 55 A HA -0.164 4.158 4.320 0.003 0.000 0.220 55 A C 2.198 179.818 177.584 0.061 0.000 1.177 55 A CA 1.957 53.920 52.037 -0.123 0.000 0.636 55 A CB -0.520 18.410 19.000 -0.117 0.000 0.815 55 A HN 0.253 nan 8.150 nan 0.000 0.449 56 V N 0.046 120.033 119.914 0.123 0.000 2.283 56 V HA -0.202 3.920 4.120 0.003 0.000 0.243 56 V C 2.140 178.368 176.094 0.222 0.000 1.039 56 V CA 2.147 64.570 62.300 0.206 0.000 1.016 56 V CB -1.057 30.956 31.823 0.316 0.000 0.650 56 V HN 0.481 nan 8.190 nan 0.000 0.449 57 D N -0.602 119.978 120.400 0.300 0.000 2.116 57 D HA -0.209 4.433 4.640 0.003 0.000 0.193 57 D C 1.868 178.395 176.300 0.378 0.000 0.998 57 D CA 1.568 55.790 54.000 0.370 0.000 0.836 57 D CB -0.266 40.769 40.800 0.391 0.000 0.951 57 D HN 0.486 nan 8.370 nan 0.000 0.449 58 W N 1.248 122.599 121.300 0.085 0.000 2.358 58 W HA 0.066 4.728 4.660 0.003 0.000 0.303 58 W C 2.569 179.102 176.519 0.025 0.000 1.208 58 W CA 0.812 58.186 57.345 0.048 0.000 1.274 58 W CB -1.232 28.254 29.460 0.042 0.000 1.138 58 W HN -0.024 nan 8.180 nan 0.000 0.515 59 A N 0.843 123.824 122.820 0.268 0.000 1.883 59 A HA -0.235 4.087 4.320 0.003 0.000 0.217 59 A C 2.038 179.659 177.584 0.062 0.000 1.186 59 A CA 2.640 54.758 52.037 0.136 0.000 0.624 59 A CB -1.098 17.969 19.000 0.111 0.000 0.822 59 A HN 0.399 nan 8.150 nan 0.000 0.444 60 M N -1.937 117.690 119.600 0.044 0.000 2.595 60 M HA 0.184 4.665 4.480 0.003 0.000 0.248 60 M C 1.801 178.093 176.300 -0.013 0.000 1.119 60 M CA 1.568 56.849 55.300 -0.033 0.000 1.079 60 M CB -0.114 32.408 32.600 -0.130 0.000 1.472 60 M HN 0.326 nan 8.290 nan 0.000 0.501 61 R N 1.075 121.599 120.500 0.040 0.000 2.090 61 R HA 0.173 4.515 4.340 0.003 0.000 0.219 61 R C 2.203 178.488 176.300 -0.025 0.000 1.100 61 R CA 1.207 57.317 56.100 0.016 0.000 0.991 61 R CB -0.174 30.146 30.300 0.032 0.000 0.893 61 R HN 0.465 nan 8.270 nan 0.000 0.443 62 A N 0.436 123.245 122.820 -0.018 0.000 2.014 62 A HA 0.069 4.391 4.320 0.003 0.000 0.218 62 A C 2.181 179.729 177.584 -0.060 0.000 1.163 62 A CA 1.218 53.229 52.037 -0.044 0.000 0.652 62 A CB -0.415 18.569 19.000 -0.027 0.000 0.808 62 A HN 0.487 nan 8.150 nan 0.000 0.449 63 A N -0.365 122.425 122.820 -0.051 0.000 1.929 63 A HA -0.026 4.296 4.320 0.003 0.000 0.216 63 A C 2.211 179.746 177.584 -0.083 0.000 1.176 63 A CA 1.561 53.557 52.037 -0.068 0.000 0.628 63 A CB -0.461 18.500 19.000 -0.064 0.000 0.816 63 A HN 0.510 nan 8.150 nan 0.000 0.444 64 M N -0.581 118.974 119.600 -0.075 0.000 2.123 64 M HA -0.073 4.409 4.480 0.003 0.000 0.263 64 M C 2.456 178.695 176.300 -0.101 0.000 1.069 64 M CA 1.340 56.592 55.300 -0.080 0.000 1.133 64 M CB -0.429 32.135 32.600 -0.061 0.000 1.356 64 M HN 0.426 nan 8.290 nan 0.000 0.415 65 A N -0.066 122.696 122.820 -0.097 0.000 2.186 65 A HA -0.094 4.228 4.320 0.003 0.000 0.219 65 A C 1.706 179.187 177.584 -0.170 0.000 1.159 65 A CA 1.145 53.110 52.037 -0.120 0.000 0.680 65 A CB -0.508 18.431 19.000 -0.101 0.000 0.787 65 A HN 0.368 nan 8.150 nan 0.000 0.467 66 L N -0.164 120.958 121.223 -0.168 0.000 2.653 66 L HA 0.180 4.522 4.340 0.003 0.000 0.231 66 L C 0.040 176.741 176.870 -0.283 0.000 1.153 66 L CA 0.044 54.760 54.840 -0.206 0.000 0.933 66 L CB -0.919 41.055 42.059 -0.142 0.000 1.175 66 L HN 0.434 nan 8.230 nan 0.000 0.473 67 N N -0.111 118.421 118.700 -0.280 0.000 2.738 67 N HA -0.228 4.514 4.740 0.003 0.000 0.249 67 N C -0.090 175.338 175.510 -0.135 0.000 1.047 67 N CA 0.896 53.768 53.050 -0.297 0.000 0.707 67 N CB -1.191 36.806 38.487 -0.815 0.000 0.937 67 N HN 0.388 nan 8.380 nan 0.000 0.545 68 M N -0.124 119.422 119.600 -0.090 0.000 2.706 68 M HA 0.304 4.786 4.480 0.003 0.000 0.304 68 M C 0.649 176.927 176.300 -0.037 0.000 1.217 68 M CA -0.626 54.647 55.300 -0.044 0.000 0.922 68 M CB 1.794 34.360 32.600 -0.056 0.000 1.637 68 M HN 0.017 nan 8.290 nan 0.000 0.492 69 E N 1.830 122.011 120.200 -0.032 0.000 2.146 69 E HA 0.279 4.631 4.350 0.003 0.000 0.282 69 E C -1.191 175.369 176.600 -0.066 0.000 0.989 69 E CA -0.647 55.729 56.400 -0.040 0.000 0.799 69 E CB 0.811 30.493 29.700 -0.030 0.000 1.088 69 E HN 0.377 nan 8.360 nan 0.000 0.397 70 I N 3.592 124.111 120.570 -0.084 0.000 2.471 70 I HA 0.142 4.314 4.170 0.003 0.000 0.286 70 I C 0.861 176.898 176.117 -0.133 0.000 1.079 70 I CA -0.331 60.896 61.300 -0.121 0.000 1.398 70 I CB 0.011 37.922 38.000 -0.149 0.000 1.403 70 I HN 0.541 nan 8.210 nan 0.000 0.530 71 A N 5.319 128.055 122.820 -0.140 0.000 2.483 71 A HA 0.263 4.585 4.320 0.003 0.000 0.238 71 A C 1.249 178.727 177.584 -0.176 0.000 1.070 71 A CA 0.094 52.052 52.037 -0.133 0.000 0.770 71 A CB 0.046 18.971 19.000 -0.124 0.000 1.008 71 A HN 0.845 nan 8.150 nan 0.000 0.497 72 T N 1.171 115.639 114.554 -0.144 0.000 3.010 72 T HA 0.079 4.431 4.350 0.003 0.000 0.252 72 T C 0.341 174.943 174.700 -0.163 0.000 1.047 72 T CA 1.223 63.192 62.100 -0.218 0.000 1.140 72 T CB -0.051 68.736 68.868 -0.135 0.000 0.885 72 T HN 0.774 nan 8.240 nan 0.000 0.464 73 E N 1.164 121.355 120.200 -0.015 0.000 2.191 73 E HA 0.589 4.941 4.350 0.003 0.000 0.263 73 E C -1.187 175.412 176.600 -0.002 0.000 0.881 73 E CA -0.375 56.074 56.400 0.082 0.000 0.757 73 E CB 1.942 31.727 29.700 0.142 0.000 1.147 73 E HN -0.015 nan 8.360 nan 0.000 0.414 74 S N 2.892 118.584 115.700 -0.014 0.000 2.677 74 S HA 0.447 4.918 4.470 0.003 0.000 0.283 74 S C -1.478 173.075 174.600 -0.080 0.000 1.159 74 S CA -0.900 57.248 58.200 -0.087 0.000 1.001 74 S CB 0.414 63.514 63.200 -0.166 0.000 1.032 74 S HN 0.451 nan 8.310 nan 0.000 0.487 75 K N 2.656 123.006 120.400 -0.084 0.000 2.340 75 K HA 0.782 5.104 4.320 0.003 0.000 0.244 75 K C -1.190 175.352 176.600 -0.097 0.000 0.973 75 K CA -0.627 55.657 56.287 -0.005 0.000 0.828 75 K CB 0.321 32.876 32.500 0.090 0.000 1.226 75 K HN 0.284 nan 8.250 nan 0.000 0.437 76 F N 0.577 120.565 119.950 0.064 0.000 2.370 76 F HA 0.430 4.960 4.527 0.004 0.000 0.324 76 F C -0.153 175.647 175.800 0.001 0.000 1.116 76 F CA 0.082 58.112 58.000 0.049 0.000 1.123 76 F CB 1.103 40.122 39.000 0.033 0.000 1.238 76 F HN 0.584 nan 8.300 nan 0.000 0.536 77 D N -0.931 119.572 120.400 0.173 0.000 2.552 77 D HA 0.457 5.099 4.640 0.003 0.000 0.239 77 D C -1.085 175.161 176.300 -0.090 0.000 1.139 77 D CA -0.967 53.044 54.000 0.018 0.000 0.914 77 D CB 1.364 42.214 40.800 0.083 0.000 1.461 77 D HN 0.272 nan 8.370 nan 0.000 0.462 78 R N 0.890 121.145 120.500 -0.408 0.000 2.312 78 R HA 0.372 4.714 4.340 0.003 0.000 0.311 78 R C -0.382 175.714 176.300 -0.340 0.000 1.004 78 R CA -0.672 55.118 56.100 -0.517 0.000 0.902 78 R CB 1.311 30.906 30.300 -1.175 0.000 1.073 78 R HN 0.218 nan 8.270 nan 0.000 0.457 79 K N 3.476 123.795 120.400 -0.136 0.000 2.354 79 K HA 0.163 4.485 4.320 0.003 0.000 0.257 79 K C -0.789 175.832 176.600 0.036 0.000 1.062 79 K CA -0.463 55.701 56.287 -0.205 0.000 0.971 79 K CB 0.488 32.942 32.500 -0.077 0.000 1.305 79 K HN 0.510 nan 8.250 nan 0.000 0.449 80 N N 4.489 123.180 118.700 -0.015 0.000 2.430 80 N HA 0.119 4.860 4.740 0.003 0.000 0.265 80 N C -1.153 174.528 175.510 0.285 0.000 1.100 80 N CA 0.060 53.163 53.050 0.087 0.000 0.961 80 N CB 0.753 39.257 38.487 0.028 0.000 1.075 80 N HN 0.488 nan 8.380 nan 0.000 0.478 81 Y N -0.402 119.898 120.300 0.001 0.000 2.409 81 Y HA 0.433 4.985 4.550 0.003 0.000 0.321 81 Y C -1.859 174.062 175.900 0.034 0.000 1.209 81 Y CA -1.422 56.745 58.100 0.111 0.000 1.086 81 Y CB -0.185 38.399 38.460 0.208 0.000 1.320 81 Y HN 0.130 nan 8.280 nan 0.000 0.440 82 F N 4.608 124.634 119.950 0.126 0.000 2.438 82 F HA 0.562 5.091 4.527 0.003 0.000 0.356 82 F C -0.507 175.422 175.800 0.215 0.000 1.099 82 F CA -0.108 57.931 58.000 0.065 0.000 1.185 82 F CB 0.717 39.760 39.000 0.071 0.000 1.115 82 F HN 0.597 nan 8.300 nan 0.000 0.526 83 Y N 4.877 125.206 120.300 0.048 0.000 2.357 83 Y HA 0.247 4.799 4.550 0.003 0.000 0.319 83 Y C -2.210 173.690 175.900 0.001 0.000 1.225 83 Y CA -2.529 55.616 58.100 0.075 0.000 1.095 83 Y CB 1.718 40.281 38.460 0.172 0.000 1.302 83 Y HN 0.236 nan 8.280 nan 0.000 0.429 84 P HA -0.236 nan 4.420 nan 0.000 0.219 84 P C 0.414 177.594 177.300 -0.200 0.000 1.151 84 P CA 2.534 65.457 63.100 -0.295 0.000 0.850 84 P CB 0.251 31.708 31.700 -0.405 0.000 0.784 85 D N -3.800 116.500 120.400 -0.167 0.000 2.349 85 D HA 0.003 4.645 4.640 0.003 0.000 0.214 85 D C 0.344 176.641 176.300 -0.005 0.000 1.063 85 D CA 0.005 53.986 54.000 -0.032 0.000 0.847 85 D CB -0.868 39.969 40.800 0.061 0.000 0.933 85 D HN 0.069 nan 8.370 nan 0.000 0.513 86 N N 0.797 119.471 118.700 -0.043 0.000 2.841 86 N HA 0.188 4.930 4.740 0.003 0.000 0.257 86 N C -1.786 173.585 175.510 -0.231 0.000 1.396 86 N CA -1.991 50.964 53.050 -0.160 0.000 0.823 86 N CB 1.180 39.463 38.487 -0.339 0.000 1.162 86 N HN -0.213 nan 8.380 nan 0.000 0.503 87 P HA -0.210 nan 4.420 nan 0.000 0.217 87 P C 0.409 177.554 177.300 -0.258 0.000 1.148 87 P CA 1.331 64.324 63.100 -0.178 0.000 0.828 87 P CB 0.403 32.031 31.700 -0.120 0.000 0.783 88 K N -0.968 119.202 120.400 -0.383 0.000 2.486 88 K HA 0.215 4.537 4.320 0.003 0.000 0.194 88 K C 1.236 177.474 176.600 -0.603 0.000 1.033 88 K CA 0.663 56.602 56.287 -0.580 0.000 1.004 88 K CB -0.176 31.726 32.500 -0.997 0.000 0.798 88 K HN 0.035 nan 8.250 nan 0.000 0.495 89 A N 0.644 123.142 122.820 -0.537 0.000 3.172 89 A HA -0.232 4.090 4.320 0.003 0.000 0.263 89 A C -0.324 176.967 177.584 -0.488 0.000 1.215 89 A CA 1.712 53.357 52.037 -0.654 0.000 1.065 89 A CB -2.483 16.003 19.000 -0.857 0.000 1.148 89 A HN 0.559 nan 8.150 nan 0.000 0.904 90 Y N -2.459 117.594 120.300 -0.412 0.000 2.480 90 Y HA 0.688 5.240 4.550 0.003 0.000 0.329 90 Y C -0.958 174.824 175.900 -0.198 0.000 1.127 90 Y CA -0.690 57.234 58.100 -0.292 0.000 1.037 90 Y CB 0.488 38.802 38.460 -0.243 0.000 1.320 90 Y HN 0.496 nan 8.280 nan 0.000 0.446 91 Q N 4.587 124.498 119.800 0.184 0.000 2.290 91 Q HA 0.562 4.903 4.340 0.003 0.000 0.259 91 Q C -1.120 175.027 176.000 0.245 0.000 0.941 91 Q CA -0.720 55.207 55.803 0.208 0.000 0.912 91 Q CB 1.083 30.002 28.738 0.302 0.000 1.244 91 Q HN 0.876 nan 8.270 nan 0.000 0.441 92 I N 3.300 123.998 120.570 0.214 0.000 2.517 92 I HA 0.086 4.258 4.170 0.003 0.000 0.285 92 I C 0.379 176.700 176.117 0.340 0.000 1.106 92 I CA 0.324 61.684 61.300 0.100 0.000 1.402 92 I CB 0.830 38.559 38.000 -0.451 0.000 1.399 92 I HN 0.654 nan 8.210 nan 0.000 0.535 93 S N 5.237 121.146 115.700 0.349 0.000 3.341 93 S HA 0.504 4.976 4.470 0.003 0.000 0.326 93 S C -1.439 173.361 174.600 0.333 0.000 1.178 93 S CA -0.568 57.894 58.200 0.437 0.000 1.002 93 S CB 1.689 65.102 63.200 0.356 0.000 1.385 93 S HN 0.646 nan 8.310 nan 0.000 0.710 94 Q N 0.322 120.195 119.800 0.121 0.000 2.285 94 Q HA 0.422 4.764 4.340 0.003 0.000 0.269 94 Q C -1.085 174.791 176.000 -0.207 0.000 1.030 94 Q CA -0.476 55.291 55.803 -0.060 0.000 0.788 94 Q CB 2.017 30.681 28.738 -0.122 0.000 1.266 94 Q HN 0.589 nan 8.270 nan 0.000 0.438 95 F N 1.660 121.433 119.950 -0.294 0.000 2.350 95 F HA 0.178 4.708 4.527 0.004 0.000 0.253 95 F C 0.362 175.985 175.800 -0.295 0.000 1.088 95 F CA 0.691 58.436 58.000 -0.426 0.000 1.037 95 F CB 0.367 39.127 39.000 -0.399 0.000 1.107 95 F HN 0.494 nan 8.300 nan 0.000 0.603 96 D N 1.063 121.372 120.400 -0.151 0.000 2.383 96 D HA 0.111 4.753 4.640 0.003 0.000 0.248 96 D C -0.301 175.918 176.300 -0.136 0.000 1.170 96 D CA 0.002 53.875 54.000 -0.212 0.000 0.977 96 D CB 0.333 41.090 40.800 -0.071 0.000 1.120 96 D HN 0.318 nan 8.370 nan 0.000 0.481 97 Q N -1.392 118.332 119.800 -0.127 0.000 2.452 97 Q HA -0.140 4.202 4.340 0.003 0.000 0.318 97 Q C -2.233 173.689 176.000 -0.131 0.000 1.386 97 Q CA 0.096 55.836 55.803 -0.106 0.000 0.872 97 Q CB -1.550 27.145 28.738 -0.072 0.000 1.151 97 Q HN 0.362 nan 8.270 nan 0.000 0.417 98 P HA 0.011 nan 4.420 nan 0.000 0.275 98 P C 0.780 178.022 177.300 -0.096 0.000 1.227 98 P CA -0.096 62.947 63.100 -0.096 0.000 0.781 98 P CB 0.766 32.437 31.700 -0.049 0.000 0.906 99 I N 1.423 121.928 120.570 -0.107 0.000 2.300 99 I HA -0.177 3.995 4.170 0.003 0.000 0.252 99 I C 0.796 176.849 176.117 -0.106 0.000 1.119 99 I CA 1.641 62.865 61.300 -0.127 0.000 1.384 99 I CB -0.266 37.661 38.000 -0.121 0.000 1.062 99 I HN 0.460 nan 8.210 nan 0.000 0.426 100 G N 0.612 109.368 108.800 -0.073 0.000 2.662 100 G HA2 0.564 4.526 3.960 0.003 0.000 0.302 100 G HA3 0.564 4.526 3.960 0.003 0.000 0.302 100 G C -1.445 173.423 174.900 -0.052 0.000 1.389 100 G CA -0.374 44.686 45.100 -0.067 0.000 0.998 100 G HN 0.235 nan 8.290 nan 0.000 0.502 101 E N 1.134 121.304 120.200 -0.050 0.000 2.356 101 E HA 0.305 4.657 4.350 0.003 0.000 0.275 101 E C -0.735 175.852 176.600 -0.021 0.000 0.904 101 E CA -0.976 55.400 56.400 -0.040 0.000 0.757 101 E CB 1.741 31.410 29.700 -0.052 0.000 1.232 101 E HN 0.542 nan 8.360 nan 0.000 0.442 102 N N 1.138 119.834 118.700 -0.007 0.000 2.537 102 N HA -0.162 4.580 4.740 0.003 0.000 0.286 102 N C -0.554 174.994 175.510 0.064 0.000 1.245 102 N CA 1.153 54.217 53.050 0.023 0.000 0.704 102 N CB -0.745 37.751 38.487 0.016 0.000 0.910 102 N HN 0.699 nan 8.380 nan 0.000 0.542 103 G N -0.120 108.723 108.800 0.073 0.000 3.209 103 G HA2 0.856 4.818 3.960 0.003 0.000 0.236 103 G HA3 0.856 4.818 3.960 0.003 0.000 0.236 103 G C -0.808 174.218 174.900 0.209 0.000 1.329 103 G CA -0.345 44.800 45.100 0.075 0.000 1.015 103 G HN 0.563 nan 8.290 nan 0.000 0.571 104 Y N -2.274 118.025 120.300 -0.001 0.000 2.810 104 Y HA 0.634 5.186 4.550 0.002 0.000 0.355 104 Y C -1.346 174.556 175.900 0.004 0.000 1.211 104 Y CA -1.838 56.272 58.100 0.017 0.000 1.112 104 Y CB 0.640 39.104 38.460 0.006 0.000 1.383 104 Y HN 0.961 nan 8.280 nan 0.000 0.458 105 I N -0.538 120.122 120.570 0.151 0.000 2.722 105 I HA 0.531 4.703 4.170 0.003 0.000 0.292 105 I C -1.748 174.456 176.117 0.145 0.000 1.267 105 I CA -0.999 60.321 61.300 0.034 0.000 1.036 105 I CB 2.538 40.494 38.000 -0.073 0.000 1.281 105 I HN 0.563 nan 8.210 nan 0.000 0.423 106 D N 6.340 126.804 120.400 0.107 0.000 2.255 106 D HA 0.677 5.319 4.640 0.003 0.000 0.249 106 D C -0.232 176.098 176.300 0.050 0.000 1.078 106 D CA 0.138 54.194 54.000 0.093 0.000 0.896 106 D CB 2.580 43.426 40.800 0.078 0.000 1.194 106 D HN 0.677 nan 8.370 nan 0.000 0.429 107 I N -2.390 118.216 120.570 0.060 0.000 2.865 107 I HA 0.536 4.708 4.170 0.003 0.000 0.302 107 I C -0.880 175.268 176.117 0.053 0.000 1.140 107 I CA -1.074 60.260 61.300 0.055 0.000 1.021 107 I CB 2.443 40.492 38.000 0.082 0.000 1.233 107 I HN -0.121 nan 8.210 nan 0.000 0.427 108 E N 3.719 123.952 120.200 0.056 0.000 2.114 108 E HA 0.558 4.910 4.350 0.003 0.000 0.266 108 E C -0.728 175.901 176.600 0.049 0.000 0.896 108 E CA -0.403 56.027 56.400 0.050 0.000 0.750 108 E CB 1.819 31.549 29.700 0.050 0.000 1.121 108 E HN 0.603 nan 8.360 nan 0.000 0.413 109 V N -0.287 119.651 119.914 0.039 0.000 3.113 109 V HA 0.471 4.593 4.120 0.003 0.000 0.316 109 V C -0.041 176.065 176.094 0.021 0.000 1.125 109 V CA -1.338 60.981 62.300 0.032 0.000 1.026 109 V CB 1.811 33.657 31.823 0.038 0.000 1.080 109 V HN 0.657 nan 8.190 nan 0.000 0.444 110 D N 0.736 121.144 120.400 0.013 0.000 2.668 110 D HA 0.312 4.954 4.640 0.003 0.000 0.285 110 D C 0.622 176.930 176.300 0.015 0.000 1.492 110 D CA 1.488 55.495 54.000 0.010 0.000 1.237 110 D CB -0.192 40.613 40.800 0.008 0.000 1.153 110 D HN 1.416 nan 8.370 nan 0.000 0.571 111 G N 2.187 110.995 108.800 0.014 0.000 2.104 111 G HA2 -0.018 3.944 3.960 0.003 0.000 0.055 111 G HA3 -0.018 3.944 3.960 0.003 0.000 0.055 111 G C -0.616 174.292 174.900 0.015 0.000 0.815 111 G CA -0.204 44.904 45.100 0.014 0.000 1.125 111 G HN 0.429 nan 8.290 nan 0.000 0.379 112 E N -1.018 119.192 120.200 0.017 0.000 2.378 112 E HA 0.521 4.873 4.350 0.003 0.000 0.173 112 E C -0.908 175.705 176.600 0.022 0.000 0.853 112 E CA -0.553 55.857 56.400 0.018 0.000 0.866 112 E CB 0.854 30.562 29.700 0.013 0.000 2.077 112 E HN 0.295 nan 8.360 nan 0.000 0.408 113 T N 1.770 116.336 114.554 0.021 0.000 2.851 113 T HA 0.228 4.580 4.350 0.003 0.000 0.298 113 T C -0.279 174.436 174.700 0.024 0.000 0.977 113 T CA 0.274 62.389 62.100 0.025 0.000 1.126 113 T CB 0.347 69.228 68.868 0.021 0.000 0.916 113 T HN 0.185 nan 8.240 nan 0.000 0.529 114 K N 2.626 123.047 120.400 0.034 0.000 2.545 114 K HA 0.339 4.661 4.320 0.003 0.000 0.252 114 K C -0.605 176.025 176.600 0.049 0.000 0.948 114 K CA -0.804 55.503 56.287 0.034 0.000 0.827 114 K CB 1.290 33.812 32.500 0.036 0.000 1.128 114 K HN 0.497 nan 8.250 nan 0.000 0.429 115 R N 6.501 127.023 120.500 0.036 0.000 2.205 115 R HA 0.266 4.608 4.340 0.003 0.000 0.342 115 R C -0.645 175.696 176.300 0.068 0.000 1.058 115 R CA -0.299 55.838 56.100 0.061 0.000 0.904 115 R CB 0.187 30.479 30.300 -0.012 0.000 1.089 115 R HN 0.557 nan 8.270 nan 0.000 0.471 116 I N 3.557 124.199 120.570 0.119 0.000 2.396 116 I HA 0.274 4.446 4.170 0.003 0.000 0.292 116 I C 0.927 177.135 176.117 0.151 0.000 0.999 116 I CA -0.573 60.784 61.300 0.095 0.000 1.310 116 I CB 1.776 39.826 38.000 0.084 0.000 1.404 116 I HN 0.701 nan 8.210 nan 0.000 0.496 117 G N 6.696 115.549 108.800 0.088 0.000 2.356 117 G HA2 0.616 4.578 3.960 0.003 0.000 0.298 117 G HA3 0.616 4.578 3.960 0.003 0.000 0.298 117 G C -0.495 174.454 174.900 0.081 0.000 1.145 117 G CA -0.527 44.643 45.100 0.117 0.000 0.850 117 G HN 0.530 nan 8.290 nan 0.000 0.487 118 I N 2.808 123.441 120.570 0.105 0.000 2.306 118 I HA 0.106 4.278 4.170 0.003 0.000 0.288 118 I C 1.932 178.068 176.117 0.030 0.000 1.036 118 I CA -0.470 60.874 61.300 0.073 0.000 1.221 118 I CB 1.657 39.703 38.000 0.076 0.000 1.385 118 I HN 0.741 nan 8.210 nan 0.000 0.472 119 T N 5.018 119.575 114.554 0.004 0.000 2.652 119 T HA -0.126 4.226 4.350 0.003 0.000 0.267 119 T C 0.885 175.573 174.700 -0.020 0.000 1.039 119 T CA 0.975 63.066 62.100 -0.014 0.000 1.153 119 T CB 0.143 68.991 68.868 -0.034 0.000 0.863 119 T HN 0.719 nan 8.240 nan 0.000 0.428 120 R N -0.577 119.914 120.500 -0.016 0.000 2.781 120 R HA 0.762 5.104 4.340 0.003 0.000 0.269 120 R C -1.928 174.365 176.300 -0.012 0.000 1.025 120 R CA -1.254 54.840 56.100 -0.010 0.000 0.914 120 R CB 1.384 31.687 30.300 0.005 0.000 1.236 120 R HN 0.317 nan 8.270 nan 0.000 0.465 121 L N 2.239 123.457 121.223 -0.008 0.000 2.611 121 L HA 0.438 4.780 4.340 0.003 0.000 0.263 121 L C -1.288 175.567 176.870 -0.025 0.000 0.969 121 L CA -0.514 54.286 54.840 -0.067 0.000 0.894 121 L CB 1.438 43.455 42.059 -0.069 0.000 1.229 121 L HN 0.949 nan 8.230 nan 0.000 0.416 122 H N 3.076 122.119 119.070 -0.046 0.000 2.812 122 H HA 0.634 5.192 4.556 0.003 0.000 0.355 122 H C -1.409 173.941 175.328 0.036 0.000 1.207 122 H CA -1.345 54.684 56.048 -0.032 0.000 1.217 122 H CB 1.790 31.529 29.762 -0.038 0.000 1.874 122 H HN 0.496 nan 8.280 nan 0.000 0.581 123 M N 1.276 121.006 119.600 0.217 0.000 2.268 123 M HA 0.341 4.822 4.480 0.003 0.000 0.344 123 M C -0.441 176.123 176.300 0.439 0.000 1.106 123 M CA -0.103 55.357 55.300 0.266 0.000 1.010 123 M CB 2.119 34.920 32.600 0.336 0.000 1.649 123 M HN 0.594 nan 8.290 nan 0.000 0.443 124 E N 1.157 121.559 120.200 0.337 0.000 2.428 124 E HA 0.487 4.839 4.350 0.003 0.000 0.259 124 E C -1.232 175.526 176.600 0.263 0.000 0.930 124 E CA -1.033 55.598 56.400 0.385 0.000 0.823 124 E CB 2.041 31.951 29.700 0.350 0.000 1.403 124 E HN 0.673 nan 8.360 nan 0.000 0.415 125 E N 1.002 121.370 120.200 0.279 0.000 2.224 125 E HA 0.317 4.669 4.350 0.003 0.000 0.265 125 E C -1.260 175.417 176.600 0.129 0.000 0.878 125 E CA -0.797 55.700 56.400 0.162 0.000 0.759 125 E CB 1.685 31.558 29.700 0.288 0.000 1.164 125 E HN 0.236 nan 8.360 nan 0.000 0.414 126 D N 2.094 122.535 120.400 0.068 0.000 2.368 126 D HA 0.290 4.932 4.640 0.003 0.000 0.240 126 D C -0.531 175.795 176.300 0.043 0.000 1.169 126 D CA 0.136 54.164 54.000 0.048 0.000 0.906 126 D CB 1.273 42.091 40.800 0.031 0.000 1.187 126 D HN 0.603 nan 8.370 nan 0.000 0.435 127 A N 1.526 124.375 122.820 0.047 0.000 2.247 127 A HA 0.724 5.046 4.320 0.003 0.000 0.313 127 A C 0.660 178.253 177.584 0.015 0.000 1.109 127 A CA -0.101 51.967 52.037 0.051 0.000 0.890 127 A CB 0.493 19.567 19.000 0.123 0.000 1.239 127 A HN 0.560 nan 8.150 nan 0.000 0.506 128 G N -0.874 107.928 108.800 0.003 0.000 2.588 128 G HA2 0.471 4.433 3.960 0.003 0.000 0.278 128 G HA3 0.471 4.433 3.960 0.003 0.000 0.278 128 G C -0.260 174.645 174.900 0.008 0.000 1.307 128 G CA -0.383 44.696 45.100 -0.035 0.000 1.016 128 G HN 0.785 nan 8.290 nan 0.000 0.503 129 K N -0.664 119.731 120.400 -0.009 0.000 2.358 129 K HA 0.463 4.785 4.320 0.003 0.000 0.260 129 K C -0.696 175.925 176.600 0.036 0.000 0.956 129 K CA -0.401 55.908 56.287 0.037 0.000 0.834 129 K CB 1.409 33.934 32.500 0.041 0.000 1.102 129 K HN 0.330 nan 8.250 nan 0.000 0.431 130 S N 3.265 119.008 115.700 0.072 0.000 2.434 130 S HA 0.218 4.690 4.470 0.003 0.000 0.318 130 S C -0.729 173.976 174.600 0.174 0.000 1.062 130 S CA -0.548 57.684 58.200 0.053 0.000 1.116 130 S CB 0.372 63.550 63.200 -0.037 0.000 0.977 130 S HN 0.640 nan 8.310 nan 0.000 0.480 131 T N 5.198 119.828 114.554 0.127 0.000 2.851 131 T HA 0.192 4.544 4.350 0.003 0.000 0.298 131 T C -0.485 174.335 174.700 0.200 0.000 0.977 131 T CA -0.049 62.157 62.100 0.176 0.000 1.126 131 T CB 0.030 68.949 68.868 0.084 0.000 0.916 131 T HN 0.561 nan 8.240 nan 0.000 0.529 132 H N 3.014 122.054 119.070 -0.050 0.000 2.872 132 H HA 0.331 4.888 4.556 0.003 0.000 0.273 132 H C 0.273 175.504 175.328 -0.162 0.000 1.205 132 H CA -0.323 55.668 56.048 -0.095 0.000 1.342 132 H CB 0.109 29.830 29.762 -0.070 0.000 1.469 132 H HN 0.122 nan 8.280 nan 0.000 0.487 133 K N 2.114 122.397 120.400 -0.196 0.000 2.244 133 K HA 0.453 4.775 4.320 0.003 0.000 0.260 133 K C 0.995 176.988 176.600 -1.011 0.000 0.951 133 K CA -0.041 56.017 56.287 -0.381 0.000 0.826 133 K CB 2.355 34.731 32.500 -0.207 0.000 1.108 133 K HN 0.844 nan 8.250 nan 0.000 0.433 134 G N 2.790 111.161 108.800 -0.715 0.000 2.578 134 G HA2 -0.301 3.661 3.960 0.003 0.000 0.284 134 G HA3 -0.301 3.661 3.960 0.003 0.000 0.284 134 G C 0.316 174.909 174.900 -0.510 0.000 1.283 134 G CA -0.098 44.596 45.100 -0.678 0.000 0.944 134 G HN 0.614 nan 8.290 nan 0.000 0.558 135 E N 0.641 120.729 120.200 -0.187 0.000 2.463 135 E HA 0.192 4.544 4.350 0.003 0.000 0.191 135 E C 0.743 177.374 176.600 0.051 0.000 1.083 135 E CA 0.792 57.183 56.400 -0.015 0.000 0.872 135 E CB -0.205 29.546 29.700 0.084 0.000 0.966 135 E HN 0.518 nan 8.360 nan 0.000 0.491 136 Y N -2.078 118.202 120.300 -0.032 0.000 2.853 136 Y HA 0.734 5.286 4.550 0.003 0.000 0.332 136 Y C 0.258 176.102 175.900 -0.092 0.000 1.229 136 Y CA -1.872 56.194 58.100 -0.056 0.000 1.177 136 Y CB 0.482 38.917 38.460 -0.042 0.000 1.435 136 Y HN -0.363 nan 8.280 nan 0.000 0.659 137 S N 0.830 116.571 115.700 0.069 0.000 2.543 137 S HA 0.515 4.987 4.470 0.003 0.000 0.271 137 S C -1.795 172.813 174.600 0.012 0.000 1.148 137 S CA -0.754 57.396 58.200 -0.083 0.000 0.914 137 S CB 1.340 64.401 63.200 -0.233 0.000 1.096 137 S HN 0.460 nan 8.310 nan 0.000 0.471 138 L N 2.950 124.181 121.223 0.013 0.000 2.295 138 L HA 0.648 4.990 4.340 0.003 0.000 0.285 138 L C -0.396 176.470 176.870 -0.006 0.000 1.035 138 L CA -0.578 54.282 54.840 0.032 0.000 0.806 138 L CB 1.313 43.409 42.059 0.062 0.000 1.214 138 L HN 0.430 nan 8.230 nan 0.000 0.426 139 V N 2.360 122.262 119.914 -0.020 0.000 2.513 139 V HA 0.433 4.555 4.120 0.003 0.000 0.299 139 V C -0.426 175.650 176.094 -0.031 0.000 1.035 139 V CA -0.636 61.640 62.300 -0.039 0.000 0.889 139 V CB 2.351 34.134 31.823 -0.067 0.000 0.988 139 V HN 0.677 nan 8.190 nan 0.000 0.440 140 D N 4.048 124.425 120.400 -0.039 0.000 2.389 140 D HA 0.256 4.898 4.640 0.003 0.000 0.256 140 D C -0.014 176.225 176.300 -0.102 0.000 1.239 140 D CA -0.456 53.511 54.000 -0.056 0.000 0.925 140 D CB 1.725 42.502 40.800 -0.038 0.000 1.145 140 D HN 0.212 nan 8.370 nan 0.000 0.542 141 L N 3.508 124.669 121.223 -0.104 0.000 2.693 141 L HA 0.090 4.432 4.340 0.003 0.000 0.242 141 L C 1.829 178.577 176.870 -0.204 0.000 1.157 141 L CA 0.196 54.959 54.840 -0.127 0.000 0.929 141 L CB -1.388 40.618 42.059 -0.089 0.000 1.103 141 L HN 0.354 nan 8.230 nan 0.000 0.430 142 N N 0.667 119.185 118.700 -0.303 0.000 2.069 142 N HA -0.230 4.512 4.740 0.003 0.000 0.191 142 N C 1.955 177.055 175.510 -0.683 0.000 1.031 142 N CA 1.242 53.982 53.050 -0.517 0.000 0.852 142 N CB -0.041 37.986 38.487 -0.767 0.000 1.018 142 N HN 0.368 nan 8.380 nan 0.000 0.423 143 R N 1.059 121.133 120.500 -0.710 0.000 2.148 143 R HA -0.021 4.321 4.340 0.003 0.000 0.223 143 R C 0.664 176.848 176.300 -0.193 0.000 1.088 143 R CA 0.253 56.082 56.100 -0.451 0.000 0.985 143 R CB -0.030 30.118 30.300 -0.254 0.000 0.880 143 R HN 0.118 nan 8.270 nan 0.000 0.451 144 Q N 0.650 120.353 119.800 -0.162 0.000 2.348 144 Q HA -0.089 4.253 4.340 0.003 0.000 0.331 144 Q C 0.550 176.514 176.000 -0.060 0.000 1.099 144 Q CA 1.830 57.584 55.803 -0.083 0.000 1.021 144 Q CB 0.449 29.138 28.738 -0.082 0.000 1.166 144 Q HN 0.603 nan 8.270 nan 0.000 0.393 145 G N 3.098 111.889 108.800 -0.015 0.000 2.179 145 G HA2 -0.262 3.700 3.960 0.003 0.000 0.260 145 G HA3 -0.262 3.700 3.960 0.003 0.000 0.260 145 G C 0.247 175.123 174.900 -0.041 0.000 0.977 145 G CA 0.474 45.574 45.100 -0.001 0.000 0.641 145 G HN 0.684 nan 8.290 nan 0.000 0.533 146 T N 4.475 119.012 114.554 -0.029 0.000 2.853 146 T HA 0.443 4.795 4.350 0.003 0.000 0.298 146 T C -1.682 173.000 174.700 -0.029 0.000 0.978 146 T CA 0.002 62.089 62.100 -0.021 0.000 1.152 146 T CB 1.490 70.371 68.868 0.022 0.000 0.914 146 T HN 0.284 nan 8.240 nan 0.000 0.539 147 P HA 0.131 nan 4.420 nan 0.000 0.262 147 P C -0.781 176.532 177.300 0.022 0.000 1.182 147 P CA 0.179 63.235 63.100 -0.073 0.000 0.761 147 P CB 0.566 32.202 31.700 -0.105 0.000 0.795 148 L N 3.708 124.965 121.223 0.057 0.000 2.303 148 L HA 0.646 4.988 4.340 0.003 0.000 0.256 148 L C 0.307 177.235 176.870 0.098 0.000 1.034 148 L CA -1.326 53.576 54.840 0.104 0.000 0.832 148 L CB 2.146 44.295 42.059 0.150 0.000 1.403 148 L HN 0.331 nan 8.230 nan 0.000 0.419 149 I N -1.508 119.101 120.570 0.065 0.000 2.548 149 I HA 0.512 4.684 4.170 0.003 0.000 0.287 149 I C -0.966 175.057 176.117 -0.158 0.000 1.103 149 I CA -0.546 60.734 61.300 -0.033 0.000 1.049 149 I CB 2.113 40.107 38.000 -0.009 0.000 1.232 149 I HN 0.570 nan 8.210 nan 0.000 0.429 150 E N 6.283 126.228 120.200 -0.425 0.000 2.227 150 E HA 0.585 4.936 4.350 0.003 0.000 0.282 150 E C -1.237 175.091 176.600 -0.454 0.000 1.015 150 E CA -0.723 55.303 56.400 -0.624 0.000 0.823 150 E CB 1.672 30.840 29.700 -0.888 0.000 1.081 150 E HN 0.668 nan 8.360 nan 0.000 0.396 151 I N 5.290 125.679 120.570 -0.301 0.000 2.437 151 I HA 0.211 4.383 4.170 0.003 0.000 0.279 151 I C -0.878 175.187 176.117 -0.086 0.000 1.028 151 I CA -0.876 60.336 61.300 -0.147 0.000 1.142 151 I CB 1.529 39.478 38.000 -0.086 0.000 1.266 151 I HN 0.246 nan 8.210 nan 0.000 0.461 152 V N 4.716 124.595 119.914 -0.058 0.000 2.439 152 V HA 0.340 4.462 4.120 0.003 0.000 0.282 152 V C 0.574 176.658 176.094 -0.017 0.000 1.039 152 V CA -0.558 61.721 62.300 -0.035 0.000 0.913 152 V CB 1.517 33.325 31.823 -0.026 0.000 0.983 152 V HN 0.836 nan 8.190 nan 0.000 0.460 153 S N 2.648 118.319 115.700 -0.049 0.000 2.586 153 S HA 0.486 4.958 4.470 0.003 0.000 0.274 153 S C -0.305 174.229 174.600 -0.110 0.000 1.281 153 S CA -0.638 57.497 58.200 -0.109 0.000 1.035 153 S CB 1.453 64.421 63.200 -0.386 0.000 0.962 153 S HN 0.743 nan 8.310 nan 0.000 0.512 154 E N 2.377 122.526 120.200 -0.085 0.000 2.398 154 E HA 0.212 4.564 4.350 0.003 0.000 0.263 154 E C -2.027 174.514 176.600 -0.098 0.000 1.046 154 E CA -2.018 54.342 56.400 -0.067 0.000 0.908 154 E CB 0.426 30.105 29.700 -0.036 0.000 0.963 154 E HN 0.497 nan 8.360 nan 0.000 0.431 155 P HA 0.011 nan 4.420 nan 0.000 0.235 155 P C -0.805 176.461 177.300 -0.056 0.000 1.720 155 P CA 0.266 63.319 63.100 -0.077 0.000 1.003 155 P CB 0.305 31.971 31.700 -0.056 0.000 1.968 156 D N 0.343 120.694 120.400 -0.082 0.000 2.338 156 D HA 0.013 4.655 4.640 0.003 0.000 0.224 156 D C 1.234 177.498 176.300 -0.059 0.000 0.967 156 D CA 0.121 54.089 54.000 -0.053 0.000 0.896 156 D CB -0.256 40.518 40.800 -0.043 0.000 1.028 156 D HN 0.305 nan 8.370 nan 0.000 0.493 157 I N 1.588 122.086 120.570 -0.119 0.000 2.821 157 I HA -0.099 4.073 4.170 0.003 0.000 0.294 157 I C 0.621 176.705 176.117 -0.056 0.000 1.210 157 I CA 0.393 61.632 61.300 -0.102 0.000 1.430 157 I CB 0.580 38.464 38.000 -0.192 0.000 1.356 157 I HN -0.229 nan 8.210 nan 0.000 0.563 158 R N 5.132 125.621 120.500 -0.018 0.000 2.509 158 R HA 0.281 4.623 4.340 0.003 0.000 0.300 158 R C -0.371 175.931 176.300 0.004 0.000 0.985 158 R CA 0.417 56.517 56.100 0.001 0.000 1.092 158 R CB -0.603 29.718 30.300 0.035 0.000 1.237 158 R HN 0.884 nan 8.270 nan 0.000 0.546 159 S N -1.364 114.335 115.700 -0.001 0.000 2.552 159 S HA 0.309 4.781 4.470 0.003 0.000 0.272 159 S C -2.501 172.103 174.600 0.008 0.000 1.150 159 S CA -1.033 57.171 58.200 0.007 0.000 0.849 159 S CB 2.696 65.915 63.200 0.032 0.000 1.113 159 S HN -0.211 nan 8.310 nan 0.000 0.458 160 P HA -0.115 nan 4.420 nan 0.000 0.222 160 P C 0.786 178.116 177.300 0.050 0.000 1.142 160 P CA 1.043 64.155 63.100 0.020 0.000 0.788 160 P CB 0.157 31.868 31.700 0.018 0.000 0.767 161 K N 0.381 120.807 120.400 0.044 0.000 2.168 161 K HA 0.021 4.343 4.320 0.003 0.000 0.201 161 K C 2.075 178.728 176.600 0.088 0.000 1.049 161 K CA 0.798 57.117 56.287 0.052 0.000 0.974 161 K CB -0.285 32.222 32.500 0.012 0.000 0.792 161 K HN 0.206 nan 8.250 nan 0.000 0.463 162 E N 0.661 120.899 120.200 0.062 0.000 2.209 162 E HA -0.155 4.197 4.350 0.003 0.000 0.196 162 E C 1.812 178.464 176.600 0.086 0.000 0.993 162 E CA 0.996 57.437 56.400 0.068 0.000 0.819 162 E CB -0.001 29.721 29.700 0.036 0.000 0.745 162 E HN 0.244 nan 8.360 nan 0.000 0.477 163 A N 0.845 123.703 122.820 0.063 0.000 1.873 163 A HA -0.211 4.111 4.320 0.003 0.000 0.215 163 A C 2.019 179.644 177.584 0.069 0.000 1.186 163 A CA 1.302 53.367 52.037 0.047 0.000 0.616 163 A CB -0.776 18.229 19.000 0.009 0.000 0.823 163 A HN 0.370 nan 8.150 nan 0.000 0.442 164 Y N 0.803 121.071 120.300 -0.053 0.000 2.070 164 Y HA -0.176 4.376 4.550 0.003 0.000 0.280 164 Y C 2.714 178.541 175.900 -0.122 0.000 1.148 164 Y CA 1.523 59.555 58.100 -0.113 0.000 1.125 164 Y CB -0.811 37.627 38.460 -0.036 0.000 0.975 164 Y HN 0.306 nan 8.280 nan 0.000 0.492 165 A N -0.616 122.394 122.820 0.316 0.000 1.948 165 A HA -0.294 4.028 4.320 0.003 0.000 0.220 165 A C 2.178 179.798 177.584 0.060 0.000 1.177 165 A CA 1.998 54.160 52.037 0.210 0.000 0.636 165 A CB -1.610 17.485 19.000 0.159 0.000 0.815 165 A HN 0.750 nan 8.150 nan 0.000 0.449 166 Y N -0.185 120.067 120.300 -0.079 0.000 2.109 166 Y HA -0.135 4.416 4.550 0.003 0.000 0.285 166 Y C 2.008 177.774 175.900 -0.224 0.000 1.131 166 Y CA 1.671 59.698 58.100 -0.122 0.000 1.121 166 Y CB -0.436 37.961 38.460 -0.104 0.000 0.987 166 Y HN 0.189 nan 8.280 nan 0.000 0.495 167 L N 1.099 122.097 121.223 -0.375 0.000 2.043 167 L HA -0.247 4.095 4.340 0.003 0.000 0.212 167 L C 2.516 178.965 176.870 -0.703 0.000 1.075 167 L CA 2.142 56.567 54.840 -0.691 0.000 0.752 167 L CB -1.395 39.990 42.059 -1.122 0.000 0.891 167 L HN 0.430 nan 8.230 nan 0.000 0.432 168 E N -0.858 118.956 120.200 -0.644 0.000 2.051 168 E HA -0.243 4.109 4.350 0.003 0.000 0.192 168 E C 2.201 178.736 176.600 -0.108 0.000 0.991 168 E CA 0.962 57.287 56.400 -0.124 0.000 0.799 168 E CB 0.080 29.786 29.700 0.010 0.000 0.748 168 E HN 0.139 nan 8.360 nan 0.000 0.449 169 K N 0.807 121.093 120.400 -0.189 0.000 2.097 169 K HA -0.153 4.169 4.320 0.003 0.000 0.206 169 K C 2.228 178.670 176.600 -0.264 0.000 1.049 169 K CA 0.628 56.790 56.287 -0.207 0.000 0.933 169 K CB -0.460 31.930 32.500 -0.183 0.000 0.717 169 K HN 0.169 nan 8.250 nan 0.000 0.442 170 L N 1.512 122.511 121.223 -0.373 0.000 1.988 170 L HA -0.105 4.237 4.340 0.003 0.000 0.207 170 L C 2.525 179.280 176.870 -0.193 0.000 1.071 170 L CA 1.684 56.303 54.840 -0.369 0.000 0.744 170 L CB -0.752 40.965 42.059 -0.569 0.000 0.893 170 L HN 0.061 nan 8.230 nan 0.000 0.433 171 R N -0.335 120.102 120.500 -0.105 0.000 2.113 171 R HA -0.210 4.132 4.340 0.003 0.000 0.244 171 R C 2.432 178.730 176.300 -0.003 0.000 1.142 171 R CA 2.009 58.130 56.100 0.034 0.000 0.953 171 R CB -1.099 29.376 30.300 0.292 0.000 0.860 171 R HN 0.602 nan 8.270 nan 0.000 0.438 172 S N 0.244 115.923 115.700 -0.036 0.000 2.359 172 S HA -0.134 4.338 4.470 0.003 0.000 0.222 172 S C 2.209 176.748 174.600 -0.102 0.000 1.038 172 S CA 1.714 59.877 58.200 -0.062 0.000 1.051 172 S CB -0.280 62.827 63.200 -0.154 0.000 0.944 172 S HN 0.405 nan 8.310 nan 0.000 0.433 173 I N 0.722 121.172 120.570 -0.200 0.000 2.163 173 I HA -0.193 3.979 4.170 0.003 0.000 0.243 173 I C 2.186 178.252 176.117 -0.084 0.000 1.085 173 I CA 1.148 62.318 61.300 -0.217 0.000 1.347 173 I CB -0.485 37.376 38.000 -0.231 0.000 1.044 173 I HN 0.317 nan 8.210 nan 0.000 0.408 174 I N 0.387 120.915 120.570 -0.071 0.000 2.226 174 I HA -0.294 3.878 4.170 0.003 0.000 0.245 174 I C 2.607 178.720 176.117 -0.007 0.000 1.100 174 I CA 1.417 62.690 61.300 -0.045 0.000 1.374 174 I CB -0.790 37.185 38.000 -0.042 0.000 1.057 174 I HN 0.281 nan 8.210 nan 0.000 0.413 175 Q N -0.169 119.652 119.800 0.034 0.000 2.152 175 Q HA -0.255 4.087 4.340 0.003 0.000 0.206 175 Q C 2.273 178.320 176.000 0.077 0.000 0.985 175 Q CA 1.944 57.780 55.803 0.054 0.000 0.863 175 Q CB -0.335 28.458 28.738 0.091 0.000 0.904 175 Q HN 0.513 nan 8.270 nan 0.000 0.422 176 Y N 0.234 120.475 120.300 -0.099 0.000 2.352 176 Y HA -0.122 4.430 4.550 0.003 0.000 0.292 176 Y C 2.549 178.376 175.900 -0.122 0.000 1.136 176 Y CA 1.673 59.715 58.100 -0.097 0.000 1.227 176 Y CB -0.534 37.871 38.460 -0.092 0.000 0.991 176 Y HN 0.303 nan 8.280 nan 0.000 0.545 177 T N -3.746 110.811 114.554 0.005 0.000 3.085 177 T HA 0.130 4.482 4.350 0.003 0.000 0.263 177 T C 1.788 176.338 174.700 -0.249 0.000 1.127 177 T CA 0.637 62.670 62.100 -0.113 0.000 1.103 177 T CB -0.672 68.121 68.868 -0.126 0.000 0.921 177 T HN 0.464 nan 8.240 nan 0.000 0.510 178 G N 0.915 109.582 108.800 -0.221 0.000 2.249 178 G HA2 -0.259 3.703 3.960 0.003 0.000 0.273 178 G HA3 -0.259 3.703 3.960 0.003 0.000 0.273 178 G C 0.683 175.259 174.900 -0.541 0.000 1.036 178 G CA 0.611 45.528 45.100 -0.304 0.000 0.824 178 G HN 1.477 nan 8.290 nan 0.000 0.504 179 V N -3.740 115.911 119.914 -0.440 0.000 3.578 179 V HA 0.746 4.868 4.120 0.003 0.000 0.290 179 V C 0.614 176.682 176.094 -0.042 0.000 1.376 179 V CA 0.998 63.023 62.300 -0.458 0.000 1.083 179 V CB 0.830 32.514 31.823 -0.233 0.000 0.911 179 V HN 1.510 nan 8.190 nan 0.000 0.433 180 S N -0.351 115.323 115.700 -0.043 0.000 2.578 180 S HA 0.300 4.772 4.470 0.003 0.000 0.285 180 S C -0.400 174.206 174.600 0.010 0.000 1.126 180 S CA -0.160 58.061 58.200 0.035 0.000 0.878 180 S CB 1.638 64.872 63.200 0.056 0.000 1.091 180 S HN 0.297 nan 8.310 nan 0.000 0.450 181 D N 2.270 122.686 120.400 0.026 0.000 2.378 181 D HA -0.035 4.606 4.640 0.003 0.000 0.222 181 D C 1.649 177.948 176.300 -0.001 0.000 0.980 181 D CA 1.434 55.439 54.000 0.008 0.000 0.907 181 D CB -0.392 40.418 40.800 0.016 0.000 0.899 181 D HN 1.313 nan 8.370 nan 0.000 0.527 182 V N -1.564 118.358 119.914 0.013 0.000 4.482 182 V HA -0.332 3.790 4.120 0.003 0.000 0.232 182 V C -0.047 176.037 176.094 -0.016 0.000 0.583 182 V CA 0.924 63.233 62.300 0.014 0.000 0.816 182 V CB -2.515 29.318 31.823 0.015 0.000 0.795 182 V HN 0.180 nan 8.190 nan 0.000 1.066 183 K N -0.074 120.313 120.400 -0.022 0.000 2.211 183 K HA 0.612 4.934 4.320 0.003 0.000 0.275 183 K C 1.000 177.583 176.600 -0.028 0.000 1.024 183 K CA -0.341 55.912 56.287 -0.057 0.000 0.887 183 K CB 1.589 34.060 32.500 -0.048 0.000 1.084 183 K HN 0.333 nan 8.250 nan 0.000 0.463 184 M N 1.651 121.220 119.600 -0.053 0.000 2.349 184 M HA -0.117 4.365 4.480 0.003 0.000 0.266 184 M C 0.706 177.018 176.300 0.019 0.000 1.076 184 M CA 1.570 56.877 55.300 0.012 0.000 1.126 184 M CB -0.068 32.554 32.600 0.037 0.000 1.392 184 M HN 0.536 nan 8.290 nan 0.000 0.440 185 E N 0.379 120.574 120.200 -0.009 0.000 2.516 185 E HA -0.084 4.268 4.350 0.003 0.000 0.199 185 E C 0.924 177.528 176.600 0.007 0.000 1.069 185 E CA 0.683 57.087 56.400 0.007 0.000 0.876 185 E CB -0.172 29.523 29.700 -0.009 0.000 0.843 185 E HN 0.530 nan 8.360 nan 0.000 0.530 186 E N -1.012 119.191 120.200 0.005 0.000 2.508 186 E HA 0.203 4.555 4.350 0.003 0.000 0.217 186 E C 0.918 177.532 176.600 0.023 0.000 0.896 186 E CA 0.266 56.670 56.400 0.006 0.000 1.118 186 E CB 0.885 30.583 29.700 -0.003 0.000 1.133 186 E HN 0.271 nan 8.360 nan 0.000 0.526 187 G N 1.758 110.579 108.800 0.035 0.000 2.175 187 G HA2 -0.321 3.641 3.960 0.003 0.000 0.244 187 G HA3 -0.321 3.641 3.960 0.003 0.000 0.244 187 G C 1.025 175.961 174.900 0.059 0.000 0.982 187 G CA 0.597 45.727 45.100 0.051 0.000 0.641 187 G HN 0.327 nan 8.290 nan 0.000 0.527 188 S N -0.496 115.234 115.700 0.051 0.000 2.720 188 S HA 0.579 5.051 4.470 0.003 0.000 0.222 188 S C 0.530 175.171 174.600 0.067 0.000 0.958 188 S CA 0.684 58.920 58.200 0.060 0.000 0.943 188 S CB 0.603 63.833 63.200 0.050 0.000 0.779 188 S HN 1.349 nan 8.310 nan 0.000 0.526 189 L N 1.372 122.640 121.223 0.074 0.000 2.830 189 L HA 0.485 4.827 4.340 0.003 0.000 0.259 189 L C -1.664 175.272 176.870 0.111 0.000 0.943 189 L CA -0.095 54.801 54.840 0.093 0.000 0.997 189 L CB 1.763 43.876 42.059 0.090 0.000 1.427 189 L HN 0.239 nan 8.230 nan 0.000 0.456 190 R N 3.324 123.901 120.500 0.129 0.000 2.803 190 R HA 0.824 5.166 4.340 0.003 0.000 0.276 190 R C -1.091 175.295 176.300 0.144 0.000 0.978 190 R CA -0.595 55.584 56.100 0.131 0.000 0.939 190 R CB 2.584 32.954 30.300 0.116 0.000 1.179 190 R HN 0.610 nan 8.270 nan 0.000 0.472 191 C N 1.242 120.617 119.300 0.125 0.000 2.686 191 C HA 0.528 4.990 4.460 0.003 0.000 0.318 191 C C -1.593 173.447 174.990 0.082 0.000 1.160 191 C CA -0.475 58.604 59.018 0.102 0.000 1.396 191 C CB 1.300 29.086 27.740 0.076 0.000 1.924 191 C HN 0.853 nan 8.230 nan 0.000 0.471 192 D N 2.738 123.181 120.400 0.073 0.000 2.481 192 D HA 0.746 5.388 4.640 0.003 0.000 0.244 192 D C -0.642 175.670 176.300 0.020 0.000 1.057 192 D CA 0.144 54.174 54.000 0.051 0.000 0.848 192 D CB 1.989 42.830 40.800 0.069 0.000 1.388 192 D HN 0.907 nan 8.370 nan 0.000 0.475 193 A N 2.038 124.859 122.820 0.002 0.000 2.355 193 A HA 0.637 4.959 4.320 0.003 0.000 0.317 193 A C -0.899 176.671 177.584 -0.024 0.000 1.094 193 A CA -0.855 51.169 52.037 -0.021 0.000 0.764 193 A CB 0.909 19.890 19.000 -0.033 0.000 1.230 193 A HN 0.490 nan 8.150 nan 0.000 0.448 194 N N 1.613 120.289 118.700 -0.040 0.000 2.417 194 N HA 0.500 5.242 4.740 0.003 0.000 0.274 194 N C -1.403 174.073 175.510 -0.057 0.000 0.987 194 N CA -0.083 52.940 53.050 -0.045 0.000 0.912 194 N CB 2.277 40.733 38.487 -0.053 0.000 1.177 194 N HN 0.725 nan 8.380 nan 0.000 0.490 195 I N 0.494 121.033 120.570 -0.051 0.000 2.582 195 I HA 0.447 4.619 4.170 0.003 0.000 0.292 195 I C -1.089 174.997 176.117 -0.050 0.000 1.066 195 I CA -0.328 60.939 61.300 -0.055 0.000 1.053 195 I CB 1.708 39.675 38.000 -0.054 0.000 1.241 195 I HN 0.354 nan 8.210 nan 0.000 0.421 196 S N 6.562 122.242 115.700 -0.033 0.000 2.533 196 S HA 0.701 5.173 4.470 0.003 0.000 0.271 196 S C -1.692 172.959 174.600 0.085 0.000 1.143 196 S CA -0.517 57.698 58.200 0.025 0.000 0.891 196 S CB 1.383 64.583 63.200 -0.001 0.000 1.105 196 S HN 0.436 nan 8.310 nan 0.000 0.468 197 L N 4.070 125.309 121.223 0.027 0.000 2.325 197 L HA 0.705 5.047 4.340 0.003 0.000 0.278 197 L C 0.174 176.964 176.870 -0.133 0.000 1.023 197 L CA -0.275 54.481 54.840 -0.140 0.000 0.811 197 L CB 1.389 43.245 42.059 -0.338 0.000 1.249 197 L HN 0.753 nan 8.230 nan 0.000 0.431 198 R N 2.690 122.979 120.500 -0.352 0.000 2.473 198 R HA 0.584 4.926 4.340 0.003 0.000 0.303 198 R C -2.896 173.172 176.300 -0.387 0.000 1.002 198 R CA -1.506 54.274 56.100 -0.533 0.000 0.884 198 R CB 1.655 31.232 30.300 -1.204 0.000 1.173 198 R HN 0.314 nan 8.270 nan 0.000 0.464 199 P HA -0.073 nan 4.420 nan 0.000 0.264 199 P C -0.713 176.504 177.300 -0.138 0.000 1.193 199 P CA 0.125 63.128 63.100 -0.160 0.000 0.763 199 P CB 0.303 31.974 31.700 -0.047 0.000 0.810 200 Y N 2.024 122.338 120.300 0.022 0.000 2.812 200 Y HA 0.149 4.701 4.550 0.003 0.000 0.348 200 Y C 2.276 178.165 175.900 -0.019 0.000 1.274 200 Y CA 2.043 60.143 58.100 -0.001 0.000 1.489 200 Y CB -0.734 37.741 38.460 0.026 0.000 1.348 200 Y HN 0.842 nan 8.280 nan 0.000 0.646 201 G N -0.266 108.636 108.800 0.171 0.000 2.812 201 G HA2 -0.250 3.712 3.960 0.003 0.000 0.219 201 G HA3 -0.250 3.712 3.960 0.003 0.000 0.219 201 G C 0.229 175.148 174.900 0.033 0.000 1.275 201 G CA 0.282 45.426 45.100 0.075 0.000 0.769 201 G HN 0.804 nan 8.290 nan 0.000 0.527 202 Q N 1.040 120.845 119.800 0.009 0.000 2.195 202 Q HA 0.602 4.944 4.340 0.003 0.000 0.250 202 Q C 0.440 176.402 176.000 -0.063 0.000 0.988 202 Q CA -0.266 55.526 55.803 -0.020 0.000 0.911 202 Q CB 1.560 30.285 28.738 -0.022 0.000 1.258 202 Q HN 0.299 nan 8.270 nan 0.000 0.475 203 E N 0.615 120.786 120.200 -0.049 0.000 2.400 203 E HA 0.071 4.423 4.350 0.003 0.000 0.195 203 E C -0.132 176.419 176.600 -0.082 0.000 1.012 203 E CA 0.056 56.420 56.400 -0.061 0.000 0.875 203 E CB 0.302 30.010 29.700 0.014 0.000 0.859 203 E HN 0.320 nan 8.360 nan 0.000 0.498 204 K N 0.574 120.944 120.400 -0.050 0.000 2.319 204 K HA 0.162 4.484 4.320 0.003 0.000 0.265 204 K C -0.392 176.153 176.600 -0.092 0.000 1.000 204 K CA -0.026 56.273 56.287 0.019 0.000 0.943 204 K CB -0.032 32.483 32.500 0.024 0.000 0.950 204 K HN -0.262 nan 8.250 nan 0.000 0.485 205 F N -0.338 119.600 119.950 -0.021 0.000 2.557 205 F HA 0.507 5.035 4.527 0.003 0.000 0.336 205 F C 1.450 177.229 175.800 -0.036 0.000 1.058 205 F CA 0.056 58.033 58.000 -0.038 0.000 0.988 205 F CB 1.378 40.353 39.000 -0.041 0.000 1.275 205 F HN 0.614 nan 8.300 nan 0.000 0.488 206 G N -0.568 108.327 108.800 0.159 0.000 3.137 206 G HA2 0.286 4.248 3.960 0.003 0.000 0.163 206 G HA3 0.286 4.248 3.960 0.003 0.000 0.163 206 G C -0.289 174.658 174.900 0.077 0.000 1.602 206 G CA -0.078 45.065 45.100 0.072 0.000 1.067 206 G HN 0.577 nan 8.290 nan 0.000 0.568 207 T N -0.682 113.894 114.554 0.037 0.000 2.874 207 T HA 0.480 4.832 4.350 0.003 0.000 0.281 207 T C -0.460 174.247 174.700 0.011 0.000 0.994 207 T CA -0.331 61.781 62.100 0.021 0.000 1.015 207 T CB 0.806 69.679 68.868 0.010 0.000 1.028 207 T HN 0.399 nan 8.240 nan 0.000 0.523 208 K N 1.588 121.982 120.400 -0.011 0.000 2.507 208 K HA 0.671 4.993 4.320 0.003 0.000 0.252 208 K C -1.516 175.069 176.600 -0.026 0.000 0.943 208 K CA -0.774 55.491 56.287 -0.036 0.000 0.808 208 K CB 1.374 33.823 32.500 -0.085 0.000 1.142 208 K HN 0.707 nan 8.250 nan 0.000 0.426 209 A N 3.227 126.034 122.820 -0.021 0.000 2.374 209 A HA 0.430 4.751 4.320 0.003 0.000 0.317 209 A C -1.313 176.267 177.584 -0.008 0.000 1.094 209 A CA -0.693 51.340 52.037 -0.006 0.000 0.765 209 A CB 1.465 20.471 19.000 0.011 0.000 1.268 209 A HN 0.804 nan 8.150 nan 0.000 0.438 210 E N 2.175 122.377 120.200 0.002 0.000 2.109 210 E HA 0.471 4.823 4.350 0.003 0.000 0.278 210 E C -1.290 175.320 176.600 0.016 0.000 0.954 210 E CA -0.371 56.032 56.400 0.005 0.000 0.779 210 E CB 0.652 30.359 29.700 0.011 0.000 1.093 210 E HN 0.628 nan 8.360 nan 0.000 0.401 211 L N 5.055 126.286 121.223 0.014 0.000 2.281 211 L HA 0.331 4.673 4.340 0.003 0.000 0.285 211 L C 0.500 177.389 176.870 0.032 0.000 1.074 211 L CA -0.187 54.668 54.840 0.024 0.000 0.817 211 L CB 0.600 42.659 42.059 0.001 0.000 1.168 211 L HN 0.338 nan 8.230 nan 0.000 0.434 212 K N 2.575 123.003 120.400 0.047 0.000 2.221 212 K HA 0.256 4.578 4.320 0.003 0.000 0.243 212 K C 0.058 176.698 176.600 0.066 0.000 0.968 212 K CA -0.775 55.539 56.287 0.045 0.000 0.846 212 K CB 1.639 34.157 32.500 0.030 0.000 1.141 212 K HN 0.503 nan 8.250 nan 0.000 0.434 213 N N 0.845 119.576 118.700 0.052 0.000 2.862 213 N HA -0.161 4.581 4.740 0.003 0.000 0.248 213 N C -1.478 174.083 175.510 0.086 0.000 1.116 213 N CA 0.325 53.403 53.050 0.047 0.000 0.727 213 N CB -1.516 36.980 38.487 0.015 0.000 1.083 213 N HN 0.474 nan 8.380 nan 0.000 0.555 214 L N 0.456 121.726 121.223 0.079 0.000 2.268 214 L HA 0.368 4.710 4.340 0.003 0.000 0.289 214 L C 0.982 177.918 176.870 0.111 0.000 1.064 214 L CA -0.446 54.443 54.840 0.081 0.000 0.824 214 L CB 0.789 42.870 42.059 0.035 0.000 1.202 214 L HN 0.179 nan 8.230 nan 0.000 0.433 215 N N 1.330 120.114 118.700 0.140 0.000 2.205 215 N HA 0.046 4.788 4.740 0.003 0.000 0.201 215 N C -0.026 175.637 175.510 0.255 0.000 1.128 215 N CA 0.073 53.223 53.050 0.167 0.000 0.867 215 N CB 1.081 39.633 38.487 0.108 0.000 0.996 215 N HN 0.629 nan 8.380 nan 0.000 0.503 216 S N -1.116 114.801 115.700 0.361 0.000 2.537 216 S HA 0.385 4.857 4.470 0.003 0.000 0.270 216 S C 0.391 175.200 174.600 0.349 0.000 1.142 216 S CA -0.652 57.734 58.200 0.309 0.000 0.870 216 S CB 0.684 64.046 63.200 0.270 0.000 1.112 216 S HN -0.205 nan 8.310 nan 0.000 0.466 217 F N 2.499 122.441 119.950 -0.013 0.000 2.063 217 F HA -0.149 4.380 4.527 0.003 0.000 0.298 217 F C 2.520 178.325 175.800 0.009 0.000 1.105 217 F CA 2.286 60.199 58.000 -0.145 0.000 1.215 217 F CB -1.329 37.440 39.000 -0.386 0.000 0.972 217 F HN 0.816 nan 8.300 nan 0.000 0.483 218 N N -1.160 117.722 118.700 0.303 0.000 2.223 218 N HA -0.223 4.519 4.740 0.003 0.000 0.185 218 N C 1.769 177.361 175.510 0.135 0.000 1.016 218 N CA 1.098 54.289 53.050 0.235 0.000 0.863 218 N CB -0.387 38.149 38.487 0.081 0.000 0.983 218 N HN 0.170 nan 8.380 nan 0.000 0.429 219 Y N 0.143 120.526 120.300 0.138 0.000 2.263 219 Y HA -0.055 4.497 4.550 0.003 0.000 0.292 219 Y C 2.398 178.211 175.900 -0.145 0.000 1.130 219 Y CA 1.097 59.230 58.100 0.055 0.000 1.179 219 Y CB -0.818 37.738 38.460 0.160 0.000 0.998 219 Y HN 0.070 nan 8.280 nan 0.000 0.532 220 V N -0.606 119.373 119.914 0.108 0.000 2.392 220 V HA -0.273 3.849 4.120 0.003 0.000 0.249 220 V C 2.355 178.422 176.094 -0.046 0.000 1.059 220 V CA 2.241 64.527 62.300 -0.023 0.000 1.051 220 V CB -0.786 31.038 31.823 0.003 0.000 0.658 220 V HN 0.299 nan 8.190 nan 0.000 0.455 221 R N 0.101 120.628 120.500 0.045 0.000 2.066 221 R HA -0.127 4.215 4.340 0.003 0.000 0.232 221 R C 2.524 178.829 176.300 0.010 0.000 1.131 221 R CA 1.585 57.720 56.100 0.059 0.000 0.955 221 R CB -0.220 30.166 30.300 0.144 0.000 0.851 221 R HN 0.448 nan 8.270 nan 0.000 0.432 222 K N -0.173 120.229 120.400 0.004 0.000 2.001 222 K HA -0.130 4.192 4.320 0.003 0.000 0.214 222 K C 2.070 178.609 176.600 -0.101 0.000 1.050 222 K CA 1.808 58.103 56.287 0.014 0.000 0.934 222 K CB -0.993 31.588 32.500 0.135 0.000 0.718 222 K HN 0.412 nan 8.250 nan 0.000 0.443 223 G N 1.449 109.938 108.800 -0.519 0.000 2.421 223 G HA2 -0.217 3.745 3.960 0.003 0.000 0.216 223 G HA3 -0.217 3.745 3.960 0.003 0.000 0.216 223 G C 1.657 176.494 174.900 -0.105 0.000 1.171 223 G CA 0.478 45.266 45.100 -0.520 0.000 0.775 223 G HN 0.099 nan 8.290 nan 0.000 0.543 224 L N 1.601 122.758 121.223 -0.110 0.000 1.956 224 L HA -0.161 4.181 4.340 0.003 0.000 0.216 224 L C 3.083 179.958 176.870 0.007 0.000 1.073 224 L CA 2.645 57.463 54.840 -0.037 0.000 0.762 224 L CB -0.890 41.148 42.059 -0.036 0.000 0.889 224 L HN 0.665 nan 8.230 nan 0.000 0.433 225 E N -2.254 117.960 120.200 0.024 0.000 2.204 225 E HA -0.304 4.048 4.350 0.003 0.000 0.195 225 E C 2.212 178.852 176.600 0.067 0.000 0.990 225 E CA 1.519 57.941 56.400 0.037 0.000 0.821 225 E CB -0.807 28.921 29.700 0.047 0.000 0.750 225 E HN 0.606 nan 8.360 nan 0.000 0.477 226 Y N 1.991 122.291 120.300 -0.000 0.000 2.153 226 Y HA -0.154 4.398 4.550 0.003 0.000 0.289 226 Y C 2.359 178.270 175.900 0.017 0.000 1.127 226 Y CA 1.981 60.102 58.100 0.034 0.000 1.131 226 Y CB -0.186 38.324 38.460 0.083 0.000 0.995 226 Y HN 0.019 nan 8.280 nan 0.000 0.505 227 E N 0.972 121.336 120.200 0.274 0.000 2.070 227 E HA -0.285 4.067 4.350 0.003 0.000 0.197 227 E C 2.193 178.776 176.600 -0.029 0.000 1.004 227 E CA 1.950 58.438 56.400 0.147 0.000 0.805 227 E CB -0.512 29.254 29.700 0.109 0.000 0.744 227 E HN 0.681 nan 8.360 nan 0.000 0.451 228 E N -0.232 119.936 120.200 -0.054 0.000 2.065 228 E HA -0.310 4.042 4.350 0.003 0.000 0.201 228 E C 1.744 178.256 176.600 -0.148 0.000 1.016 228 E CA 1.850 58.172 56.400 -0.129 0.000 0.818 228 E CB -0.062 29.570 29.700 -0.113 0.000 0.749 228 E HN 0.023 nan 8.360 nan 0.000 0.453 229 K N 0.540 120.857 120.400 -0.137 0.000 2.148 229 K HA -0.080 4.242 4.320 0.003 0.000 0.204 229 K C 2.095 178.584 176.600 -0.186 0.000 1.050 229 K CA 0.954 57.156 56.287 -0.143 0.000 0.942 229 K CB -0.302 32.096 32.500 -0.169 0.000 0.724 229 K HN 0.085 nan 8.250 nan 0.000 0.446 230 R N 1.386 121.728 120.500 -0.263 0.000 2.082 230 R HA -0.202 4.140 4.340 0.003 0.000 0.234 230 R C 1.858 178.105 176.300 -0.088 0.000 1.136 230 R CA 2.250 58.228 56.100 -0.202 0.000 0.935 230 R CB -0.181 30.053 30.300 -0.109 0.000 0.842 230 R HN 0.472 nan 8.270 nan 0.000 0.430 231 Q N -0.482 119.274 119.800 -0.074 0.000 2.444 231 Q HA -0.056 4.286 4.340 0.003 0.000 0.206 231 Q C 1.553 177.512 176.000 -0.069 0.000 0.948 231 Q CA 0.881 56.650 55.803 -0.057 0.000 0.946 231 Q CB 0.096 28.800 28.738 -0.055 0.000 1.027 231 Q HN 0.503 nan 8.270 nan 0.000 0.513 232 E N 1.890 122.042 120.200 -0.079 0.000 2.072 232 E HA -0.191 4.161 4.350 0.003 0.000 0.190 232 E C 1.442 178.059 176.600 0.029 0.000 0.982 232 E CA 1.136 57.524 56.400 -0.020 0.000 0.803 232 E CB 0.177 29.895 29.700 0.029 0.000 0.755 232 E HN 0.524 nan 8.360 nan 0.000 0.453 233 E N 0.504 120.703 120.200 -0.001 0.000 2.031 233 E HA -0.198 4.154 4.350 0.003 0.000 0.193 233 E C 2.146 178.752 176.600 0.010 0.000 0.994 233 E CA 0.980 57.384 56.400 0.007 0.000 0.800 233 E CB -0.097 29.595 29.700 -0.012 0.000 0.752 233 E HN 0.237 nan 8.360 nan 0.000 0.447 234 E N 0.922 121.121 120.200 -0.001 0.000 2.086 234 E HA -0.244 4.108 4.350 0.003 0.000 0.205 234 E C 2.212 178.818 176.600 0.010 0.000 1.027 234 E CA 0.956 57.359 56.400 0.004 0.000 0.830 234 E CB -0.487 29.213 29.700 -0.000 0.000 0.751 234 E HN 0.128 nan 8.360 nan 0.000 0.456 235 L N 0.317 121.546 121.223 0.009 0.000 2.043 235 L HA -0.202 4.140 4.340 0.003 0.000 0.212 235 L C 2.283 179.171 176.870 0.030 0.000 1.075 235 L CA 1.409 56.260 54.840 0.018 0.000 0.752 235 L CB -0.518 41.552 42.059 0.018 0.000 0.891 235 L HN 0.072 nan 8.230 nan 0.000 0.432 236 L N -1.105 120.142 121.223 0.039 0.000 2.056 236 L HA -0.070 4.272 4.340 0.003 0.000 0.202 236 L C 2.200 179.085 176.870 0.026 0.000 1.086 236 L CA 1.436 56.299 54.840 0.039 0.000 0.758 236 L CB -1.319 40.770 42.059 0.049 0.000 0.912 236 L HN 0.208 nan 8.230 nan 0.000 0.446 237 N N -0.535 118.178 118.700 0.022 0.000 2.069 237 N HA -0.163 4.579 4.740 0.003 0.000 0.196 237 N C 1.363 176.882 175.510 0.015 0.000 1.024 237 N CA 2.095 55.155 53.050 0.017 0.000 0.869 237 N CB -0.401 38.095 38.487 0.014 0.000 1.035 237 N HN 0.521 nan 8.380 nan 0.000 0.434 238 G N -3.062 105.747 108.800 0.015 0.000 4.308 238 G HA2 0.299 4.261 3.960 0.003 0.000 0.198 238 G HA3 0.299 4.261 3.960 0.003 0.000 0.198 238 G C 0.121 175.029 174.900 0.014 0.000 0.980 238 G CA 0.252 45.361 45.100 0.014 0.000 0.961 238 G HN 0.611 nan 8.290 nan 0.000 0.318 239 G N 0.337 109.145 108.800 0.013 0.000 3.344 239 G HA2 0.191 4.153 3.960 0.003 0.000 0.677 239 G HA3 0.191 4.153 3.960 0.003 0.000 0.677 239 G C -0.403 174.505 174.900 0.014 0.000 1.155 239 G CA 0.693 45.801 45.100 0.013 0.000 1.137 239 G HN 1.049 nan 8.290 nan 0.000 0.571 240 E N 2.109 122.317 120.200 0.014 0.000 2.063 240 E HA 0.429 4.781 4.350 0.003 0.000 0.265 240 E C 0.913 177.522 176.600 0.015 0.000 0.919 240 E CA -1.145 55.264 56.400 0.014 0.000 0.756 240 E CB 0.563 30.271 29.700 0.014 0.000 1.120 240 E HN 0.655 nan 8.360 nan 0.000 0.414 241 I N 3.799 124.380 120.570 0.018 0.000 2.826 241 I HA 0.343 4.515 4.170 0.003 0.000 0.295 241 I C 0.057 176.184 176.117 0.016 0.000 1.213 241 I CA 1.291 62.604 61.300 0.021 0.000 1.436 241 I CB -0.461 37.556 38.000 0.029 0.000 1.348 241 I HN 0.635 nan 8.210 nan 0.000 0.570 242 G N 6.515 115.323 108.800 0.013 0.000 2.655 242 G HA2 0.295 4.257 3.960 0.003 0.000 0.296 242 G HA3 0.295 4.257 3.960 0.003 0.000 0.296 242 G C -1.581 173.319 174.900 0.001 0.000 1.485 242 G CA -0.672 44.432 45.100 0.007 0.000 0.869 242 G HN 0.634 nan 8.290 nan 0.000 0.540 243 Q N 0.620 120.417 119.800 -0.004 0.000 2.294 243 Q HA 0.518 4.860 4.340 0.003 0.000 0.257 243 Q C 0.253 176.251 176.000 -0.004 0.000 0.955 243 Q CA -0.126 55.671 55.803 -0.011 0.000 0.936 243 Q CB 0.491 29.219 28.738 -0.016 0.000 1.188 243 Q HN 0.704 nan 8.270 nan 0.000 0.420 244 E N 1.226 121.425 120.200 -0.002 0.000 2.456 244 E HA 0.692 5.044 4.350 0.003 0.000 0.276 244 E C -1.082 175.522 176.600 0.008 0.000 0.981 244 E CA -1.092 55.311 56.400 0.005 0.000 0.814 244 E CB 1.374 31.081 29.700 0.012 0.000 1.382 244 E HN 0.373 nan 8.360 nan 0.000 0.459 245 T N 0.646 115.208 114.554 0.013 0.000 2.841 245 T HA 0.537 4.889 4.350 0.003 0.000 0.283 245 T C -0.693 174.022 174.700 0.025 0.000 1.000 245 T CA -0.737 61.373 62.100 0.017 0.000 0.977 245 T CB 1.147 70.023 68.868 0.014 0.000 0.979 245 T HN 0.307 nan 8.240 nan 0.000 0.446 246 R N 1.667 122.186 120.500 0.032 0.000 2.628 246 R HA 0.507 4.849 4.340 0.003 0.000 0.288 246 R C -0.327 176.004 176.300 0.051 0.000 0.980 246 R CA -1.057 55.070 56.100 0.044 0.000 0.891 246 R CB 2.244 32.581 30.300 0.062 0.000 1.188 246 R HN 0.611 nan 8.270 nan 0.000 0.450 247 R N 1.923 122.449 120.500 0.043 0.000 2.312 247 R HA 0.320 4.662 4.340 0.003 0.000 0.311 247 R C -0.914 175.423 176.300 0.063 0.000 1.004 247 R CA -0.537 55.587 56.100 0.040 0.000 0.902 247 R CB 0.894 31.194 30.300 -0.001 0.000 1.073 247 R HN 0.377 nan 8.270 nan 0.000 0.457 248 F N 3.103 122.999 119.950 -0.090 0.000 2.411 248 F HA 0.169 4.698 4.527 0.004 0.000 0.355 248 F C -0.174 175.526 175.800 -0.165 0.000 1.117 248 F CA -1.089 56.832 58.000 -0.131 0.000 1.139 248 F CB 1.033 39.957 39.000 -0.127 0.000 1.120 248 F HN 0.587 nan 8.300 nan 0.000 0.493 249 D N 6.057 125.969 120.400 -0.813 0.000 2.365 249 D HA 0.047 4.689 4.640 0.003 0.000 0.237 249 D C 0.913 176.532 176.300 -1.135 0.000 1.190 249 D CA 0.208 53.766 54.000 -0.737 0.000 0.867 249 D CB 0.785 41.333 40.800 -0.419 0.000 1.050 249 D HN 0.765 nan 8.370 nan 0.000 0.491 250 E N 1.408 121.045 120.200 -0.938 0.000 2.086 250 E HA -0.252 4.100 4.350 0.003 0.000 0.200 250 E C 1.943 178.379 176.600 -0.272 0.000 1.012 250 E CA 1.733 57.709 56.400 -0.707 0.000 0.812 250 E CB 0.092 29.526 29.700 -0.444 0.000 0.743 250 E HN 0.545 nan 8.360 nan 0.000 0.453 251 S N 0.895 116.461 115.700 -0.223 0.000 2.335 251 S HA -0.188 4.284 4.470 0.003 0.000 0.216 251 S C 2.404 176.949 174.600 -0.092 0.000 1.032 251 S CA 1.836 59.977 58.200 -0.100 0.000 1.000 251 S CB -1.163 61.984 63.200 -0.089 0.000 0.928 251 S HN 0.417 nan 8.310 nan 0.000 0.434 252 T N -1.700 112.764 114.554 -0.150 0.000 2.915 252 T HA 0.298 4.650 4.350 0.003 0.000 0.269 252 T C 1.800 176.442 174.700 -0.096 0.000 1.071 252 T CA 1.284 63.319 62.100 -0.107 0.000 1.132 252 T CB -1.142 67.654 68.868 -0.120 0.000 0.878 252 T HN 1.535 nan 8.240 nan 0.000 0.479 253 G N 1.560 110.243 108.800 -0.194 0.000 2.141 253 G HA2 -0.221 3.741 3.960 0.003 0.000 0.242 253 G HA3 -0.221 3.741 3.960 0.003 0.000 0.242 253 G C -0.147 174.671 174.900 -0.137 0.000 0.982 253 G CA 0.260 45.365 45.100 0.009 0.000 0.662 253 G HN 0.838 nan 8.290 nan 0.000 0.527 254 K N 0.263 120.406 120.400 -0.429 0.000 2.281 254 K HA 0.728 5.050 4.320 0.003 0.000 0.242 254 K C 0.140 176.509 176.600 -0.386 0.000 0.971 254 K CA -0.341 55.420 56.287 -0.877 0.000 0.834 254 K CB 1.638 33.839 32.500 -0.498 0.000 1.181 254 K HN 0.312 nan 8.250 nan 0.000 0.435 255 T N -0.950 113.443 114.554 -0.268 0.000 2.875 255 T HA 0.558 4.910 4.350 0.003 0.000 0.284 255 T C -0.147 174.571 174.700 0.029 0.000 0.995 255 T CA -0.777 61.346 62.100 0.038 0.000 1.060 255 T CB 0.216 69.175 68.868 0.152 0.000 0.967 255 T HN 0.315 nan 8.240 nan 0.000 0.476 256 I N 3.573 124.152 120.570 0.015 0.000 2.404 256 I HA 0.307 4.479 4.170 0.003 0.000 0.293 256 I C 0.026 176.161 176.117 0.029 0.000 0.992 256 I CA -1.226 60.082 61.300 0.015 0.000 1.149 256 I CB 1.737 39.726 38.000 -0.018 0.000 1.315 256 I HN 0.592 nan 8.210 nan 0.000 0.446 257 L N 7.798 129.042 121.223 0.035 0.000 2.433 257 L HA 0.199 4.541 4.340 0.003 0.000 0.275 257 L C 0.671 177.554 176.870 0.022 0.000 1.128 257 L CA 0.368 55.228 54.840 0.032 0.000 0.875 257 L CB 0.544 42.623 42.059 0.034 0.000 1.171 257 L HN 0.892 nan 8.230 nan 0.000 0.463 258 M N 4.154 123.766 119.600 0.020 0.000 2.337 258 M HA 0.347 4.828 4.480 0.003 0.000 0.256 258 M C 0.288 176.599 176.300 0.018 0.000 1.075 258 M CA 0.007 55.318 55.300 0.018 0.000 1.024 258 M CB 0.606 33.217 32.600 0.017 0.000 1.429 258 M HN 0.596 nan 8.290 nan 0.000 0.497 259 R N 0.264 120.774 120.500 0.017 0.000 3.197 259 R HA 0.462 4.804 4.340 0.003 0.000 0.261 259 R C -2.371 173.935 176.300 0.011 0.000 1.015 259 R CA -0.515 55.593 56.100 0.013 0.000 0.949 259 R CB 1.682 31.989 30.300 0.012 0.000 1.256 259 R HN 0.038 nan 8.270 nan 0.000 0.514 260 V N 4.959 124.877 119.914 0.008 0.000 2.347 260 V HA 0.358 4.480 4.120 0.003 0.000 0.280 260 V C -0.212 175.882 176.094 0.000 0.000 1.021 260 V CA -0.897 61.406 62.300 0.005 0.000 0.847 260 V CB 1.577 33.404 31.823 0.007 0.000 0.990 260 V HN 0.585 nan 8.190 nan 0.000 0.444 261 K N 4.175 124.574 120.400 -0.003 0.000 2.472 261 K HA -0.021 4.301 4.320 0.003 0.000 0.280 261 K C 1.205 177.799 176.600 -0.010 0.000 1.028 261 K CA 0.241 56.522 56.287 -0.009 0.000 1.045 261 K CB 0.673 33.166 32.500 -0.011 0.000 0.902 261 K HN 0.914 nan 8.250 nan 0.000 0.478 262 E N 1.494 121.685 120.200 -0.015 0.000 2.481 262 E HA 0.075 4.427 4.350 0.003 0.000 0.195 262 E C 0.854 177.445 176.600 -0.015 0.000 1.047 262 E CA 0.263 56.655 56.400 -0.013 0.000 0.867 262 E CB 0.323 30.014 29.700 -0.015 0.000 0.858 262 E HN 0.682 nan 8.360 nan 0.000 0.513 263 G N 0.396 109.184 108.800 -0.019 0.000 2.441 263 G HA2 0.118 4.080 3.960 0.003 0.000 0.225 263 G HA3 0.118 4.080 3.960 0.003 0.000 0.225 263 G C -1.437 173.449 174.900 -0.023 0.000 1.200 263 G CA -0.310 44.780 45.100 -0.018 0.000 0.947 263 G HN 0.017 nan 8.290 nan 0.000 0.484 264 S N 1.076 116.763 115.700 -0.022 0.000 2.422 264 S HA 0.442 4.914 4.470 0.003 0.000 0.308 264 S C -0.346 174.212 174.600 -0.070 0.000 1.097 264 S CA -0.526 57.664 58.200 -0.018 0.000 1.099 264 S CB 0.259 63.469 63.200 0.016 0.000 0.976 264 S HN 0.375 nan 8.310 nan 0.000 0.471 265 D N 3.622 123.944 120.400 -0.129 0.000 2.662 265 D HA -0.087 4.555 4.640 0.003 0.000 0.233 265 D C -0.218 175.802 176.300 -0.467 0.000 1.129 265 D CA 0.988 54.776 54.000 -0.353 0.000 0.851 265 D CB 0.389 40.871 40.800 -0.529 0.000 1.152 265 D HN 0.549 nan 8.370 nan 0.000 0.507 266 D N 2.338 122.500 120.400 -0.395 0.000 2.339 266 D HA 0.013 4.655 4.640 0.003 0.000 0.241 266 D C 0.000 176.073 176.300 -0.379 0.000 1.183 266 D CA -0.315 53.526 54.000 -0.265 0.000 0.859 266 D CB 0.344 41.071 40.800 -0.121 0.000 1.067 266 D HN 0.322 nan 8.370 nan 0.000 0.484 267 Y N 2.316 122.523 120.300 -0.156 0.000 2.507 267 Y HA 0.224 4.776 4.550 0.003 0.000 0.254 267 Y C 0.875 176.534 175.900 -0.402 0.000 1.171 267 Y CA -0.384 57.500 58.100 -0.360 0.000 1.238 267 Y CB 0.111 38.105 38.460 -0.777 0.000 1.148 267 Y HN 0.294 nan 8.280 nan 0.000 0.525 268 R N 0.196 120.643 120.500 -0.089 0.000 3.109 268 R HA -0.255 4.087 4.340 0.003 0.000 0.241 268 R C -1.191 175.086 176.300 -0.038 0.000 0.882 268 R CA 0.203 56.299 56.100 -0.007 0.000 0.604 268 R CB -2.160 28.185 30.300 0.075 0.000 1.040 268 R HN 0.282 nan 8.270 nan 0.000 0.480 269 Y N 1.194 121.389 120.300 -0.175 0.000 2.610 269 Y HA 0.174 4.726 4.550 0.004 0.000 0.332 269 Y C 0.752 176.561 175.900 -0.152 0.000 1.201 269 Y CA 0.499 58.378 58.100 -0.369 0.000 1.465 269 Y CB 0.377 38.219 38.460 -1.029 0.000 1.283 269 Y HN 0.256 nan 8.280 nan 0.000 0.563 270 F N 1.958 121.889 119.950 -0.031 0.000 2.672 270 F HA 0.569 5.098 4.527 0.003 0.000 0.311 270 F C -3.502 172.291 175.800 -0.013 0.000 1.113 270 F CA -3.629 54.354 58.000 -0.028 0.000 0.996 270 F CB 0.863 39.832 39.000 -0.052 0.000 1.286 270 F HN 0.123 nan 8.300 nan 0.000 0.441 271 P HA -0.025 nan 4.420 nan 0.000 0.257 271 P C -0.535 176.843 177.300 0.130 0.000 1.162 271 P CA 0.568 63.763 63.100 0.160 0.000 0.762 271 P CB 0.423 32.227 31.700 0.174 0.000 0.753 272 E N 7.888 128.089 120.200 0.000 0.000 2.383 272 E HA -0.017 4.334 4.350 0.003 0.000 0.257 272 E C -1.299 175.328 176.600 0.044 0.000 1.079 272 E CA -1.535 54.831 56.400 -0.057 0.000 0.934 272 E CB 0.048 29.688 29.700 -0.099 0.000 0.978 272 E HN 0.336 nan 8.360 nan 0.000 0.462 273 P HA -0.088 nan 4.420 nan 0.000 0.221 273 P C 0.071 177.396 177.300 0.043 0.000 1.150 273 P CA 0.725 63.870 63.100 0.075 0.000 0.800 273 P CB 0.400 32.152 31.700 0.086 0.000 0.787 274 D N 0.089 120.499 120.400 0.016 0.000 2.350 274 D HA 0.023 4.665 4.640 0.003 0.000 0.216 274 D C 0.904 177.200 176.300 -0.007 0.000 0.968 274 D CA 0.802 54.804 54.000 0.003 0.000 0.894 274 D CB 0.192 40.985 40.800 -0.011 0.000 0.909 274 D HN 0.332 nan 8.370 nan 0.000 0.520 275 I N 1.263 121.832 120.570 -0.001 0.000 2.382 275 I HA 0.089 4.261 4.170 0.003 0.000 0.285 275 I C 0.086 176.262 176.117 0.098 0.000 1.007 275 I CA -0.810 60.503 61.300 0.022 0.000 1.142 275 I CB 2.576 40.548 38.000 -0.046 0.000 1.289 275 I HN -0.317 nan 8.210 nan 0.000 0.453 276 V N 9.022 128.995 119.914 0.098 0.000 2.763 276 V HA 0.126 4.248 4.120 0.003 0.000 0.306 276 V C -1.752 174.443 176.094 0.168 0.000 1.059 276 V CA -0.757 61.612 62.300 0.115 0.000 1.138 276 V CB 0.733 32.614 31.823 0.096 0.000 0.940 276 V HN 0.561 nan 8.190 nan 0.000 0.489 277 P HA 0.162 nan 4.420 nan 0.000 0.269 277 P C -0.852 176.578 177.300 0.217 0.000 1.211 277 P CA 0.119 63.326 63.100 0.179 0.000 0.781 277 P CB 0.316 32.097 31.700 0.134 0.000 0.877 278 L N 1.868 123.223 121.223 0.221 0.000 2.322 278 L HA 0.399 4.741 4.340 0.003 0.000 0.279 278 L C -0.498 176.530 176.870 0.264 0.000 1.036 278 L CA -0.634 54.362 54.840 0.260 0.000 0.807 278 L CB 0.925 43.107 42.059 0.205 0.000 1.226 278 L HN 0.386 nan 8.230 nan 0.000 0.433 279 Y N 4.280 124.690 120.300 0.182 0.000 2.749 279 Y HA 0.451 5.003 4.550 0.003 0.000 0.343 279 Y C -0.274 175.735 175.900 0.181 0.000 1.015 279 Y CA -0.833 57.347 58.100 0.132 0.000 1.270 279 Y CB 0.456 38.994 38.460 0.130 0.000 1.097 279 Y HN 0.360 nan 8.280 nan 0.000 0.571 280 I N 6.412 126.794 120.570 -0.314 0.000 2.483 280 I HA 0.052 4.224 4.170 0.003 0.000 0.291 280 I C 0.257 176.131 176.117 -0.405 0.000 1.112 280 I CA 0.177 61.224 61.300 -0.421 0.000 1.350 280 I CB -0.044 37.533 38.000 -0.704 0.000 1.419 280 I HN 0.510 nan 8.210 nan 0.000 0.523 281 D N 5.069 125.403 120.400 -0.110 0.000 2.432 281 D HA 0.101 4.743 4.640 0.003 0.000 0.258 281 D C 0.277 176.583 176.300 0.010 0.000 1.146 281 D CA -0.583 53.360 54.000 -0.095 0.000 1.015 281 D CB 1.249 42.099 40.800 0.084 0.000 1.107 281 D HN 0.347 nan 8.370 nan 0.000 0.529 282 D N 0.425 120.834 120.400 0.015 0.000 2.087 282 D HA -0.191 4.451 4.640 0.003 0.000 0.192 282 D C 2.029 178.380 176.300 0.084 0.000 0.993 282 D CA 2.090 56.109 54.000 0.031 0.000 0.828 282 D CB -0.714 40.105 40.800 0.032 0.000 0.968 282 D HN 0.600 nan 8.370 nan 0.000 0.448 283 A N 1.362 124.245 122.820 0.105 0.000 1.915 283 A HA -0.240 4.082 4.320 0.003 0.000 0.220 283 A C 2.127 179.825 177.584 0.190 0.000 1.198 283 A CA 1.973 54.081 52.037 0.117 0.000 0.647 283 A CB -1.280 17.779 19.000 0.098 0.000 0.825 283 A HN 0.410 nan 8.150 nan 0.000 0.456 284 W N 0.842 122.141 121.300 -0.002 0.000 2.354 284 W HA -0.111 4.551 4.660 0.003 0.000 0.315 284 W C 2.039 178.557 176.519 -0.001 0.000 1.206 284 W CA 1.828 59.175 57.345 0.002 0.000 1.290 284 W CB -0.653 28.803 29.460 -0.008 0.000 1.152 284 W HN 0.382 nan 8.180 nan 0.000 0.489 285 K N -0.236 120.255 120.400 0.152 0.000 2.211 285 K HA -0.189 4.133 4.320 0.003 0.000 0.204 285 K C 1.806 178.440 176.600 0.057 0.000 1.047 285 K CA 1.428 57.715 56.287 -0.000 0.000 0.935 285 K CB -0.168 32.293 32.500 -0.065 0.000 0.728 285 K HN 0.063 nan 8.250 nan 0.000 0.452 286 E N 0.882 121.137 120.200 0.091 0.000 2.028 286 E HA -0.095 4.257 4.350 0.003 0.000 0.190 286 E C 2.023 178.680 176.600 0.094 0.000 0.984 286 E CA 0.875 57.320 56.400 0.074 0.000 0.800 286 E CB -0.078 29.661 29.700 0.065 0.000 0.758 286 E HN 0.235 nan 8.360 nan 0.000 0.448 287 R N 0.464 121.044 120.500 0.134 0.000 2.159 287 R HA -0.189 4.153 4.340 0.003 0.000 0.249 287 R C 2.467 178.849 176.300 0.136 0.000 1.136 287 R CA 2.285 58.465 56.100 0.134 0.000 0.951 287 R CB -0.832 29.568 30.300 0.167 0.000 0.876 287 R HN 0.213 nan 8.270 nan 0.000 0.440 288 V N -1.536 118.482 119.914 0.174 0.000 3.129 288 V HA 0.013 4.135 4.120 0.003 0.000 0.259 288 V C 2.141 178.277 176.094 0.070 0.000 1.116 288 V CA 1.232 63.615 62.300 0.138 0.000 1.127 288 V CB -0.403 31.517 31.823 0.162 0.000 0.742 288 V HN 0.083 nan 8.190 nan 0.000 0.474 289 R N 1.185 121.718 120.500 0.055 0.000 2.061 289 R HA -0.135 4.206 4.340 0.003 0.000 0.230 289 R C 2.510 178.825 176.300 0.024 0.000 1.140 289 R CA 2.168 58.283 56.100 0.024 0.000 0.940 289 R CB -0.943 29.369 30.300 0.020 0.000 0.839 289 R HN 0.633 nan 8.270 nan 0.000 0.429 290 Q N 0.056 119.876 119.800 0.034 0.000 2.096 290 Q HA -0.155 4.187 4.340 0.003 0.000 0.204 290 Q C 1.188 177.203 176.000 0.026 0.000 0.982 290 Q CA 2.252 58.072 55.803 0.029 0.000 0.850 290 Q CB -0.791 27.967 28.738 0.035 0.000 0.901 290 Q HN 0.356 nan 8.270 nan 0.000 0.422 291 T N 0.660 115.235 114.554 0.035 0.000 3.570 291 T HA 0.124 4.476 4.350 0.003 0.000 0.258 291 T C 0.458 175.158 174.700 0.001 0.000 1.178 291 T CA -0.079 62.036 62.100 0.026 0.000 1.002 291 T CB -0.801 68.097 68.868 0.049 0.000 0.993 291 T HN 0.201 nan 8.240 nan 0.000 0.567 292 I N 2.170 122.740 120.570 0.001 0.000 2.404 292 I HA 0.401 4.573 4.170 0.003 0.000 0.293 292 I C -1.902 174.217 176.117 0.004 0.000 0.992 292 I CA -2.529 58.766 61.300 -0.008 0.000 1.149 292 I CB 2.171 40.163 38.000 -0.014 0.000 1.315 292 I HN 0.112 nan 8.210 nan 0.000 0.446 293 P HA 0.265 nan 4.420 nan 0.000 0.333 293 P C -1.013 176.318 177.300 0.052 0.000 1.315 293 P CA -0.636 62.486 63.100 0.036 0.000 0.746 293 P CB 0.437 32.163 31.700 0.043 0.000 1.575 294 E N 0.401 120.649 120.200 0.080 0.000 2.001 294 E HA 0.198 4.550 4.350 0.003 0.000 0.279 294 E C -0.371 176.289 176.600 0.099 0.000 1.045 294 E CA -0.518 55.923 56.400 0.068 0.000 0.833 294 E CB 0.104 29.846 29.700 0.069 0.000 1.077 294 E HN 0.159 nan 8.360 nan 0.000 0.397 295 L N 3.978 125.195 121.223 -0.010 0.000 2.492 295 L HA -0.009 4.333 4.340 0.003 0.000 0.280 295 L C -1.190 175.476 176.870 -0.341 0.000 1.240 295 L CA -1.160 53.561 54.840 -0.199 0.000 0.831 295 L CB -0.477 41.453 42.059 -0.214 0.000 1.100 295 L HN 0.289 nan 8.230 nan 0.000 0.505 296 P HA -0.193 nan 4.420 nan 0.000 0.217 296 P C 1.046 178.155 177.300 -0.318 0.000 1.158 296 P CA 1.426 64.182 63.100 -0.572 0.000 0.887 296 P CB 0.280 31.575 31.700 -0.675 0.000 0.792 297 D N -0.538 119.709 120.400 -0.255 0.000 2.081 297 D HA -0.159 4.483 4.640 0.003 0.000 0.194 297 D C 1.776 178.004 176.300 -0.121 0.000 0.986 297 D CA 1.363 55.267 54.000 -0.159 0.000 0.837 297 D CB -0.557 40.172 40.800 -0.118 0.000 0.985 297 D HN 0.255 nan 8.370 nan 0.000 0.448 298 E N 0.447 120.588 120.200 -0.098 0.000 2.265 298 E HA -0.093 4.259 4.350 0.003 0.000 0.196 298 E C 1.964 178.528 176.600 -0.060 0.000 0.996 298 E CA 0.387 56.755 56.400 -0.054 0.000 0.832 298 E CB -0.132 29.549 29.700 -0.032 0.000 0.756 298 E HN 0.146 nan 8.360 nan 0.000 0.491 299 R N 0.628 121.056 120.500 -0.120 0.000 2.153 299 R HA 0.001 4.343 4.340 0.003 0.000 0.218 299 R C 2.052 178.105 176.300 -0.412 0.000 1.072 299 R CA 1.035 57.030 56.100 -0.175 0.000 0.990 299 R CB 0.117 30.334 30.300 -0.139 0.000 0.889 299 R HN 0.067 nan 8.270 nan 0.000 0.452 300 K N -0.312 119.897 120.400 -0.317 0.000 2.137 300 K HA 0.038 4.360 4.320 0.003 0.000 0.202 300 K C 1.723 178.285 176.600 -0.064 0.000 1.052 300 K CA 0.998 57.114 56.287 -0.285 0.000 0.961 300 K CB 0.024 32.416 32.500 -0.181 0.000 0.741 300 K HN 0.117 nan 8.250 nan 0.000 0.452 301 A N 1.206 124.006 122.820 -0.032 0.000 2.121 301 A HA -0.113 4.209 4.320 0.003 0.000 0.218 301 A C 1.856 179.490 177.584 0.084 0.000 1.154 301 A CA 1.288 53.342 52.037 0.029 0.000 0.679 301 A CB -0.256 18.752 19.000 0.013 0.000 0.795 301 A HN 0.313 nan 8.150 nan 0.000 0.458 302 K N -2.013 118.457 120.400 0.116 0.000 2.426 302 K HA 0.054 4.376 4.320 0.003 0.000 0.193 302 K C 0.452 177.290 176.600 0.396 0.000 1.028 302 K CA 0.393 56.809 56.287 0.213 0.000 1.047 302 K CB 0.012 32.642 32.500 0.216 0.000 0.821 302 K HN 0.492 nan 8.250 nan 0.000 0.513 303 Y N -0.965 119.376 120.300 0.069 0.000 2.458 303 Y HA 0.093 4.645 4.550 0.003 0.000 0.256 303 Y C 1.418 177.354 175.900 0.059 0.000 1.159 303 Y CA -0.445 57.704 58.100 0.081 0.000 1.261 303 Y CB 0.264 38.760 38.460 0.060 0.000 1.119 303 Y HN -0.180 nan 8.280 nan 0.000 0.524 304 V N -0.174 119.860 119.914 0.200 0.000 2.365 304 V HA -0.136 3.985 4.120 0.003 0.000 0.232 304 V C 1.589 177.737 176.094 0.091 0.000 1.065 304 V CA 1.720 64.093 62.300 0.121 0.000 1.054 304 V CB -0.460 31.415 31.823 0.086 0.000 0.685 304 V HN 0.166 nan 8.190 nan 0.000 0.480 305 N N -0.070 118.677 118.700 0.079 0.000 2.132 305 N HA -0.048 4.694 4.740 0.003 0.000 0.187 305 N C 0.972 176.517 175.510 0.059 0.000 1.038 305 N CA 0.633 53.718 53.050 0.059 0.000 0.846 305 N CB -0.046 38.470 38.487 0.048 0.000 1.012 305 N HN 0.535 nan 8.380 nan 0.000 0.429 306 E N 1.368 121.609 120.200 0.070 0.000 2.344 306 E HA 0.032 4.384 4.350 0.003 0.000 0.270 306 E C -0.100 176.539 176.600 0.065 0.000 1.021 306 E CA -0.140 56.297 56.400 0.061 0.000 0.887 306 E CB 0.317 30.058 29.700 0.069 0.000 0.997 306 E HN 0.244 nan 8.360 nan 0.000 0.429 307 L N 3.826 125.071 121.223 0.037 0.000 3.597 307 L HA -0.182 4.160 4.340 0.003 0.000 0.440 307 L C 0.341 177.238 176.870 0.045 0.000 1.277 307 L CA 0.233 55.088 54.840 0.025 0.000 0.852 307 L CB -0.942 41.114 42.059 -0.005 0.000 1.708 307 L HN 0.827 nan 8.230 nan 0.000 0.885 308 G N 1.940 110.767 108.800 0.045 0.000 2.424 308 G HA2 0.144 4.106 3.960 0.003 0.000 0.291 308 G HA3 0.144 4.106 3.960 0.003 0.000 0.291 308 G C -0.151 174.780 174.900 0.051 0.000 0.712 308 G CA 0.152 45.282 45.100 0.050 0.000 1.874 308 G HN 0.276 nan 8.290 nan 0.000 0.434 309 L N 3.387 124.653 121.223 0.072 0.000 2.334 309 L HA 0.609 4.951 4.340 0.003 0.000 0.272 309 L C -1.643 175.274 176.870 0.078 0.000 1.020 309 L CA -2.042 52.840 54.840 0.070 0.000 0.812 309 L CB 1.889 43.994 42.059 0.077 0.000 1.264 309 L HN 0.159 nan 8.230 nan 0.000 0.439 310 P HA 0.079 nan 4.420 nan 0.000 0.304 310 P C -0.549 176.804 177.300 0.089 0.000 1.332 310 P CA 0.764 63.905 63.100 0.069 0.000 0.807 310 P CB 0.400 32.137 31.700 0.061 0.000 1.545 311 A N -2.093 120.784 122.820 0.095 0.000 2.010 311 A HA -0.010 4.312 4.320 0.003 0.000 0.210 311 A C 2.198 179.854 177.584 0.121 0.000 1.479 311 A CA 0.621 52.715 52.037 0.095 0.000 0.748 311 A CB -1.788 17.257 19.000 0.074 0.000 1.125 311 A HN 0.493 nan 8.150 nan 0.000 0.522 312 Y N 2.168 122.467 120.300 -0.002 0.000 2.181 312 Y HA -0.320 4.232 4.550 0.003 0.000 0.284 312 Y C 1.647 177.561 175.900 0.024 0.000 1.179 312 Y CA 2.316 60.399 58.100 -0.028 0.000 1.179 312 Y CB -0.436 37.993 38.460 -0.051 0.000 0.973 312 Y HN 0.476 nan 8.280 nan 0.000 0.519 313 D N 0.179 120.734 120.400 0.259 0.000 2.077 313 D HA -0.203 4.439 4.640 0.003 0.000 0.193 313 D C 2.353 178.714 176.300 0.100 0.000 0.989 313 D CA 1.894 55.997 54.000 0.173 0.000 0.831 313 D CB -0.792 40.078 40.800 0.116 0.000 0.979 313 D HN 0.409 nan 8.370 nan 0.000 0.449 314 A N -0.092 122.800 122.820 0.120 0.000 2.076 314 A HA -0.259 4.063 4.320 0.003 0.000 0.220 314 A C 1.948 179.545 177.584 0.021 0.000 1.160 314 A CA 2.161 54.263 52.037 0.108 0.000 0.653 314 A CB -1.029 18.035 19.000 0.106 0.000 0.801 314 A HN 0.541 nan 8.150 nan 0.000 0.455 315 H N -1.364 117.650 119.070 -0.093 0.000 2.294 315 H HA 0.008 4.566 4.556 0.003 0.000 0.306 315 H C 1.912 177.158 175.328 -0.137 0.000 1.065 315 H CA 1.801 57.767 56.048 -0.136 0.000 1.343 315 H CB -0.169 29.483 29.762 -0.183 0.000 1.396 315 H HN 0.153 nan 8.280 nan 0.000 0.506 316 V N 0.734 120.734 119.914 0.143 0.000 2.970 316 V HA -0.064 4.058 4.120 0.003 0.000 0.260 316 V C 1.866 177.970 176.094 0.016 0.000 1.100 316 V CA 1.257 63.607 62.300 0.083 0.000 1.122 316 V CB -0.535 31.307 31.823 0.031 0.000 0.721 316 V HN 0.513 nan 8.190 nan 0.000 0.483 317 L N 0.527 121.751 121.223 0.001 0.000 2.270 317 L HA 0.015 4.357 4.340 0.003 0.000 0.210 317 L C 2.345 179.237 176.870 0.037 0.000 1.104 317 L CA 1.565 56.410 54.840 0.008 0.000 0.804 317 L CB -0.436 41.585 42.059 -0.064 0.000 0.937 317 L HN 0.572 nan 8.230 nan 0.000 0.450 318 T N -3.665 110.866 114.554 -0.037 0.000 3.122 318 T HA 0.056 4.407 4.350 0.003 0.000 0.250 318 T C 1.598 176.327 174.700 0.049 0.000 1.067 318 T CA -0.178 61.920 62.100 -0.003 0.000 0.966 318 T CB 0.094 68.847 68.868 -0.191 0.000 1.002 318 T HN -0.024 nan 8.240 nan 0.000 0.542 319 L N 2.940 124.154 121.223 -0.016 0.000 2.079 319 L HA 0.110 4.452 4.340 0.003 0.000 0.210 319 L C 1.341 178.280 176.870 0.115 0.000 1.081 319 L CA 1.629 56.451 54.840 -0.031 0.000 0.752 319 L CB -0.629 41.407 42.059 -0.039 0.000 0.896 319 L HN 0.727 nan 8.230 nan 0.000 0.433 320 T N -6.202 108.445 114.554 0.156 0.000 2.896 320 T HA 0.253 4.605 4.350 0.003 0.000 0.297 320 T C 0.651 175.273 174.700 -0.130 0.000 1.108 320 T CA -0.714 61.448 62.100 0.103 0.000 1.004 320 T CB 1.851 70.722 68.868 0.006 0.000 1.159 320 T HN -0.021 nan 8.240 nan 0.000 0.499 321 K N 0.334 120.391 120.400 -0.572 0.000 2.031 321 K HA -0.103 4.219 4.320 0.003 0.000 0.205 321 K C 2.068 178.501 176.600 -0.278 0.000 1.049 321 K CA 1.533 57.315 56.287 -0.841 0.000 0.939 321 K CB -0.094 31.872 32.500 -0.890 0.000 0.717 321 K HN 0.764 nan 8.250 nan 0.000 0.438 322 E N 0.974 121.083 120.200 -0.153 0.000 2.049 322 E HA -0.287 4.065 4.350 0.003 0.000 0.198 322 E C 2.026 178.675 176.600 0.082 0.000 1.007 322 E CA 1.372 57.763 56.400 -0.016 0.000 0.809 322 E CB -0.657 29.033 29.700 -0.017 0.000 0.749 322 E HN 0.292 nan 8.360 nan 0.000 0.450 323 M N 1.933 121.564 119.600 0.052 0.000 2.110 323 M HA -0.198 4.283 4.480 0.003 0.000 0.257 323 M C 2.486 178.935 176.300 0.248 0.000 1.071 323 M CA 2.382 57.755 55.300 0.122 0.000 1.096 323 M CB -0.835 31.812 32.600 0.079 0.000 1.300 323 M HN 0.107 nan 8.290 nan 0.000 0.411 324 S N -0.255 115.560 115.700 0.192 0.000 2.370 324 S HA -0.182 4.290 4.470 0.003 0.000 0.226 324 S C 1.666 176.475 174.600 0.348 0.000 1.033 324 S CA 1.818 60.201 58.200 0.305 0.000 1.011 324 S CB -0.689 62.640 63.200 0.215 0.000 0.852 324 S HN 0.646 nan 8.310 nan 0.000 0.457 325 D N 0.066 120.585 120.400 0.199 0.000 2.117 325 D HA -0.073 4.569 4.640 0.003 0.000 0.198 325 D C 1.619 178.034 176.300 0.192 0.000 0.982 325 D CA 0.884 54.976 54.000 0.154 0.000 0.828 325 D CB -0.504 40.340 40.800 0.072 0.000 0.967 325 D HN 0.458 nan 8.370 nan 0.000 0.464 326 F N 1.006 121.022 119.950 0.110 0.000 2.069 326 F HA -0.249 4.280 4.527 0.003 0.000 0.298 326 F C 2.199 178.091 175.800 0.154 0.000 1.113 326 F CA 1.236 59.305 58.000 0.116 0.000 1.214 326 F CB -0.447 38.628 39.000 0.124 0.000 0.978 326 F HN -0.113 nan 8.300 nan 0.000 0.474 327 F N 1.359 121.484 119.950 0.292 0.000 2.095 327 F HA -0.221 4.308 4.527 0.003 0.000 0.298 327 F C 2.228 178.068 175.800 0.067 0.000 1.104 327 F CA 2.271 60.387 58.000 0.194 0.000 1.232 327 F CB -0.752 38.377 39.000 0.214 0.000 0.987 327 F HN 0.081 nan 8.300 nan 0.000 0.475 328 E N -0.555 119.561 120.200 -0.139 0.000 2.285 328 E HA -0.098 4.254 4.350 0.003 0.000 0.194 328 E C 2.220 178.667 176.600 -0.255 0.000 0.997 328 E CA 0.978 57.197 56.400 -0.302 0.000 0.845 328 E CB -0.128 29.563 29.700 -0.014 0.000 0.782 328 E HN 0.372 nan 8.360 nan 0.000 0.491 329 S N 0.271 115.854 115.700 -0.196 0.000 2.414 329 S HA -0.048 4.424 4.470 0.003 0.000 0.227 329 S C 1.922 176.361 174.600 -0.267 0.000 1.022 329 S CA 0.891 58.945 58.200 -0.244 0.000 0.958 329 S CB 0.097 63.167 63.200 -0.217 0.000 0.797 329 S HN 0.201 nan 8.310 nan 0.000 0.493 330 T N 1.653 116.068 114.554 -0.232 0.000 3.065 330 T HA 0.302 4.654 4.350 0.003 0.000 0.252 330 T C 1.521 176.141 174.700 -0.135 0.000 1.099 330 T CA 0.038 62.071 62.100 -0.113 0.000 1.063 330 T CB -0.025 68.769 68.868 -0.122 0.000 0.948 330 T HN 0.283 nan 8.240 nan 0.000 0.506 331 I N 0.971 121.364 120.570 -0.294 0.000 2.333 331 I HA -0.064 4.108 4.170 0.003 0.000 0.246 331 I C 2.517 178.515 176.117 -0.197 0.000 1.106 331 I CA 1.284 62.393 61.300 -0.318 0.000 1.411 331 I CB 0.183 37.836 38.000 -0.579 0.000 1.082 331 I HN 0.086 nan 8.210 nan 0.000 0.420 332 E N 0.405 120.475 120.200 -0.217 0.000 2.072 332 E HA -0.279 4.073 4.350 0.003 0.000 0.190 332 E C 2.175 178.705 176.600 -0.118 0.000 0.982 332 E CA 1.583 57.876 56.400 -0.178 0.000 0.803 332 E CB -0.312 29.252 29.700 -0.227 0.000 0.755 332 E HN 0.455 nan 8.360 nan 0.000 0.453 333 H N -0.964 118.039 119.070 -0.111 0.000 2.362 333 H HA -0.126 4.433 4.556 0.004 0.000 0.294 333 H C 1.436 176.723 175.328 -0.067 0.000 1.113 333 H CA 1.943 57.937 56.048 -0.090 0.000 1.253 333 H CB -0.026 29.674 29.762 -0.105 0.000 1.363 333 H HN 0.452 nan 8.280 nan 0.000 0.494 334 G N -2.173 106.663 108.800 0.061 0.000 3.732 334 G HA2 0.039 4.001 3.960 0.003 0.000 0.220 334 G HA3 0.039 4.001 3.960 0.003 0.000 0.220 334 G C 0.037 174.950 174.900 0.021 0.000 0.903 334 G CA 0.068 45.184 45.100 0.026 0.000 0.896 334 G HN 0.603 nan 8.290 nan 0.000 0.685 335 A N 0.942 123.775 122.820 0.022 0.000 2.409 335 A HA 0.548 4.870 4.320 0.003 0.000 0.267 335 A C 0.176 177.776 177.584 0.026 0.000 1.127 335 A CA 0.327 52.391 52.037 0.045 0.000 0.795 335 A CB 0.344 19.386 19.000 0.069 0.000 1.061 335 A HN 0.364 nan 8.150 nan 0.000 0.502 336 D N 2.842 123.272 120.400 0.050 0.000 2.458 336 D HA 0.148 4.790 4.640 0.003 0.000 0.243 336 D C 1.352 177.679 176.300 0.044 0.000 1.146 336 D CA 0.208 54.228 54.000 0.034 0.000 0.877 336 D CB 0.648 41.471 40.800 0.039 0.000 1.176 336 D HN 0.218 nan 8.370 nan 0.000 0.461 337 V N 4.993 124.919 119.914 0.020 0.000 2.258 337 V HA -0.408 3.714 4.120 0.003 0.000 0.252 337 V C 2.493 178.663 176.094 0.127 0.000 1.039 337 V CA 2.229 64.563 62.300 0.056 0.000 1.060 337 V CB -0.707 31.140 31.823 0.041 0.000 0.690 337 V HN 0.690 nan 8.190 nan 0.000 0.482 338 K N -0.587 119.855 120.400 0.070 0.000 2.052 338 K HA -0.204 4.118 4.320 0.003 0.000 0.215 338 K C 2.061 178.666 176.600 0.009 0.000 1.053 338 K CA 1.636 57.944 56.287 0.034 0.000 0.934 338 K CB -1.065 31.427 32.500 -0.013 0.000 0.717 338 K HN 0.304 nan 8.250 nan 0.000 0.450 339 L N 1.034 122.261 121.223 0.006 0.000 1.987 339 L HA -0.289 4.053 4.340 0.003 0.000 0.230 339 L C 2.690 179.606 176.870 0.077 0.000 1.089 339 L CA 2.927 57.755 54.840 -0.020 0.000 0.802 339 L CB -2.213 39.931 42.059 0.140 0.000 0.905 339 L HN 0.417 nan 8.230 nan 0.000 0.441 340 T N -3.202 111.530 114.554 0.296 0.000 2.684 340 T HA -0.216 4.136 4.350 0.003 0.000 0.267 340 T C 2.119 177.055 174.700 0.393 0.000 1.036 340 T CA 1.660 64.025 62.100 0.441 0.000 1.148 340 T CB -0.736 68.371 68.868 0.397 0.000 0.863 340 T HN 0.289 nan 8.240 nan 0.000 0.436 341 S N 2.181 118.080 115.700 0.333 0.000 2.368 341 S HA -0.248 4.224 4.470 0.003 0.000 0.226 341 S C 2.104 176.743 174.600 0.066 0.000 1.044 341 S CA 1.712 59.997 58.200 0.142 0.000 1.062 341 S CB -0.775 62.469 63.200 0.073 0.000 0.931 341 S HN 0.588 nan 8.310 nan 0.000 0.440 342 N N -0.195 118.482 118.700 -0.037 0.000 2.244 342 N HA -0.069 4.673 4.740 0.003 0.000 0.183 342 N C 1.497 176.947 175.510 -0.100 0.000 1.016 342 N CA 1.170 54.123 53.050 -0.162 0.000 0.866 342 N CB -0.530 37.727 38.487 -0.384 0.000 0.980 342 N HN 0.660 nan 8.380 nan 0.000 0.430 343 W N 0.698 122.017 121.300 0.032 0.000 2.467 343 W HA 0.045 4.707 4.660 0.003 0.000 0.275 343 W C 1.669 178.200 176.519 0.020 0.000 1.239 343 W CA -0.318 57.018 57.345 -0.016 0.000 1.266 343 W CB 0.164 29.635 29.460 0.019 0.000 1.112 343 W HN 0.007 nan 8.180 nan 0.000 0.576 344 L N -0.965 120.455 121.223 0.329 0.000 2.121 344 L HA -0.052 4.290 4.340 0.003 0.000 0.200 344 L C 2.311 179.290 176.870 0.182 0.000 1.077 344 L CA 1.352 56.347 54.840 0.258 0.000 0.766 344 L CB -1.724 40.491 42.059 0.260 0.000 0.931 344 L HN 0.042 nan 8.230 nan 0.000 0.452 345 M N -0.406 119.282 119.600 0.147 0.000 2.405 345 M HA -0.220 4.261 4.480 0.003 0.000 0.256 345 M C 1.022 177.419 176.300 0.162 0.000 1.067 345 M CA 2.228 57.622 55.300 0.158 0.000 1.073 345 M CB -0.465 32.228 32.600 0.156 0.000 1.273 345 M HN 0.309 nan 8.290 nan 0.000 0.443 346 G N -4.181 104.698 108.800 0.132 0.000 3.013 346 G HA2 0.508 4.470 3.960 0.003 0.000 0.278 346 G HA3 0.508 4.470 3.960 0.003 0.000 0.278 346 G C 0.333 175.312 174.900 0.131 0.000 1.353 346 G CA -0.373 44.799 45.100 0.119 0.000 1.043 346 G HN 0.839 nan 8.290 nan 0.000 0.523 347 G N -1.476 107.389 108.800 0.109 0.000 5.155 347 G HA2 -0.266 3.696 3.960 0.003 0.000 0.239 347 G HA3 -0.266 3.696 3.960 0.003 0.000 0.239 347 G C 1.768 176.707 174.900 0.064 0.000 1.409 347 G CA 2.105 47.212 45.100 0.011 0.000 0.927 347 G HN 2.042 nan 8.290 nan 0.000 0.710 348 V N -1.072 118.924 119.914 0.137 0.000 2.346 348 V HA 0.124 4.246 4.120 0.003 0.000 0.244 348 V C 2.243 178.526 176.094 0.315 0.000 1.037 348 V CA 2.573 65.109 62.300 0.394 0.000 1.029 348 V CB -0.766 31.273 31.823 0.361 0.000 0.663 348 V HN 0.439 nan 8.190 nan 0.000 0.454 349 N N 1.220 120.047 118.700 0.212 0.000 2.069 349 N HA -0.172 4.570 4.740 0.003 0.000 0.191 349 N C 1.898 177.507 175.510 0.165 0.000 1.031 349 N CA 2.264 55.413 53.050 0.164 0.000 0.852 349 N CB -0.412 38.158 38.487 0.138 0.000 1.018 349 N HN 0.729 nan 8.380 nan 0.000 0.423 350 E N -1.137 119.167 120.200 0.172 0.000 2.268 350 E HA -0.183 4.169 4.350 0.003 0.000 0.195 350 E C 1.433 178.134 176.600 0.169 0.000 0.995 350 E CA 0.482 56.968 56.400 0.143 0.000 0.836 350 E CB -0.132 29.644 29.700 0.126 0.000 0.763 350 E HN 0.502 nan 8.360 nan 0.000 0.491 351 Y N 1.183 121.567 120.300 0.140 0.000 2.243 351 Y HA -0.142 4.410 4.550 0.003 0.000 0.293 351 Y C 1.850 177.801 175.900 0.084 0.000 1.124 351 Y CA 0.867 59.060 58.100 0.156 0.000 1.159 351 Y CB -0.026 38.623 38.460 0.314 0.000 1.008 351 Y HN -0.091 nan 8.280 nan 0.000 0.527 352 L N 1.409 122.779 121.223 0.245 0.000 2.017 352 L HA -0.244 4.098 4.340 0.003 0.000 0.208 352 L C 2.498 179.360 176.870 -0.014 0.000 1.073 352 L CA 2.070 56.973 54.840 0.106 0.000 0.745 352 L CB -1.613 40.521 42.059 0.124 0.000 0.894 352 L HN 0.441 nan 8.230 nan 0.000 0.432 353 N N 0.249 118.958 118.700 0.014 0.000 2.120 353 N HA -0.225 4.517 4.740 0.003 0.000 0.188 353 N C 1.778 177.261 175.510 -0.046 0.000 1.024 353 N CA 1.409 54.455 53.050 -0.007 0.000 0.852 353 N CB 0.133 38.633 38.487 0.022 0.000 1.003 353 N HN 0.172 nan 8.380 nan 0.000 0.424 354 K N 0.345 120.702 120.400 -0.071 0.000 2.365 354 K HA 0.076 4.397 4.320 0.003 0.000 0.199 354 K C 1.107 177.603 176.600 -0.172 0.000 1.045 354 K CA 0.664 56.891 56.287 -0.101 0.000 0.962 354 K CB 0.006 32.455 32.500 -0.085 0.000 0.759 354 K HN 0.300 nan 8.250 nan 0.000 0.469 355 N N -0.863 117.680 118.700 -0.262 0.000 2.171 355 N HA -0.002 4.740 4.740 0.003 0.000 0.212 355 N C -0.517 174.896 175.510 -0.160 0.000 1.184 355 N CA 0.012 52.894 53.050 -0.281 0.000 0.888 355 N CB 0.545 38.694 38.487 -0.563 0.000 1.038 355 N HN -0.096 nan 8.380 nan 0.000 0.517 356 Q N -0.714 119.019 119.800 -0.112 0.000 2.439 356 Q HA -0.142 4.200 4.340 0.003 0.000 0.247 356 Q C -0.188 175.784 176.000 -0.047 0.000 0.899 356 Q CA 0.976 56.741 55.803 -0.063 0.000 1.201 356 Q CB -2.350 26.357 28.738 -0.052 0.000 1.608 356 Q HN 0.427 nan 8.270 nan 0.000 0.563 357 V N -0.669 119.215 119.914 -0.049 0.000 1.935 357 V HA 0.011 4.133 4.120 0.003 0.000 0.262 357 V C 1.672 177.774 176.094 0.012 0.000 1.726 357 V CA 0.912 63.212 62.300 0.001 0.000 1.656 357 V CB -0.706 31.160 31.823 0.072 0.000 1.532 357 V HN 0.328 nan 8.190 nan 0.000 0.509 358 E N 2.242 122.437 120.200 -0.008 0.000 2.338 358 E HA -0.114 4.238 4.350 0.003 0.000 0.197 358 E C 0.872 177.459 176.600 -0.021 0.000 1.007 358 E CA 0.563 56.955 56.400 -0.014 0.000 0.849 358 E CB -0.232 29.455 29.700 -0.022 0.000 0.774 358 E HN 0.759 nan 8.360 nan 0.000 0.506 359 L N 2.165 123.378 121.223 -0.016 0.000 2.650 359 L HA 0.093 4.435 4.340 0.003 0.000 0.239 359 L C 1.228 178.078 176.870 -0.034 0.000 1.412 359 L CA -0.478 54.350 54.840 -0.019 0.000 1.219 359 L CB -0.418 41.635 42.059 -0.011 0.000 1.534 359 L HN 0.102 nan 8.230 nan 0.000 0.430 360 L N -0.277 120.908 121.223 -0.062 0.000 2.671 360 L HA -0.211 4.131 4.340 0.003 0.000 0.236 360 L C 1.504 178.302 176.870 -0.119 0.000 1.178 360 L CA 1.685 56.439 54.840 -0.143 0.000 0.829 360 L CB -0.442 41.496 42.059 -0.202 0.000 0.956 360 L HN 0.446 nan 8.230 nan 0.000 0.455 361 D N -2.044 118.338 120.400 -0.029 0.000 2.369 361 D HA -0.050 4.592 4.640 0.003 0.000 0.231 361 D C 1.602 177.925 176.300 0.039 0.000 0.967 361 D CA 1.321 55.342 54.000 0.035 0.000 0.905 361 D CB -0.017 40.804 40.800 0.036 0.000 1.044 361 D HN 0.225 nan 8.370 nan 0.000 0.487 362 T N 1.108 115.670 114.554 0.014 0.000 3.284 362 T HA -0.006 4.346 4.350 0.003 0.000 0.252 362 T C 0.680 175.383 174.700 0.005 0.000 1.144 362 T CA 0.362 62.469 62.100 0.012 0.000 1.021 362 T CB -0.067 68.803 68.868 0.003 0.000 0.984 362 T HN -0.040 nan 8.240 nan 0.000 0.545 363 K N 0.536 120.937 120.400 0.001 0.000 2.066 363 K HA 0.464 4.786 4.320 0.003 0.000 0.261 363 K C 0.384 176.980 176.600 -0.008 0.000 0.992 363 K CA -0.844 55.432 56.287 -0.019 0.000 1.309 363 K CB -1.101 31.374 32.500 -0.042 0.000 2.459 363 K HN 0.226 nan 8.250 nan 0.000 0.942 364 L N 1.270 122.460 121.223 -0.054 0.000 2.536 364 L HA 0.152 4.494 4.340 0.003 0.000 0.294 364 L C 0.180 177.166 176.870 0.194 0.000 1.257 364 L CA 0.447 55.279 54.840 -0.013 0.000 0.850 364 L CB -0.260 41.721 42.059 -0.130 0.000 1.105 364 L HN 0.720 nan 8.230 nan 0.000 0.517 365 T N -0.782 113.907 114.554 0.226 0.000 2.907 365 T HA 0.644 4.996 4.350 0.003 0.000 0.290 365 T C -2.111 172.575 174.700 -0.023 0.000 1.066 365 T CA -1.569 60.697 62.100 0.278 0.000 1.012 365 T CB 1.629 70.552 68.868 0.092 0.000 1.184 365 T HN 0.458 nan 8.240 nan 0.000 0.522 366 P HA -0.081 nan 4.420 nan 0.000 0.215 366 P C 1.039 178.187 177.300 -0.253 0.000 1.153 366 P CA 1.226 63.954 63.100 -0.619 0.000 0.853 366 P CB 0.016 31.413 31.700 -0.505 0.000 0.788 367 E N -0.582 119.482 120.200 -0.226 0.000 2.077 367 E HA -0.172 4.179 4.350 0.003 0.000 0.193 367 E C 1.710 178.153 176.600 -0.262 0.000 0.989 367 E CA 1.404 57.575 56.400 -0.381 0.000 0.800 367 E CB -1.069 28.499 29.700 -0.221 0.000 0.746 367 E HN 0.437 nan 8.360 nan 0.000 0.452 368 N N 0.552 119.168 118.700 -0.140 0.000 2.092 368 N HA -0.091 4.651 4.740 0.003 0.000 0.189 368 N C 1.741 177.206 175.510 -0.074 0.000 1.040 368 N CA 0.653 53.648 53.050 -0.092 0.000 0.845 368 N CB -0.191 38.266 38.487 -0.050 0.000 1.017 368 N HN 0.035 nan 8.380 nan 0.000 0.426 369 L N 1.866 123.077 121.223 -0.021 0.000 2.127 369 L HA -0.103 4.239 4.340 0.003 0.000 0.211 369 L C 2.239 179.106 176.870 -0.006 0.000 1.089 369 L CA 1.396 56.255 54.840 0.033 0.000 0.757 369 L CB -1.164 41.018 42.059 0.204 0.000 0.899 369 L HN 0.124 nan 8.230 nan 0.000 0.434 370 A N 0.067 122.846 122.820 -0.068 0.000 1.917 370 A HA -0.201 4.121 4.320 0.003 0.000 0.219 370 A C 2.381 179.937 177.584 -0.046 0.000 1.182 370 A CA 1.907 53.907 52.037 -0.062 0.000 0.633 370 A CB -1.335 17.564 19.000 -0.169 0.000 0.819 370 A HN 0.515 nan 8.150 nan 0.000 0.448 371 G N -0.998 107.757 108.800 -0.075 0.000 2.453 371 G HA2 -0.289 3.672 3.960 0.003 0.000 0.215 371 G HA3 -0.289 3.672 3.960 0.003 0.000 0.215 371 G C 1.642 176.523 174.900 -0.031 0.000 1.201 371 G CA 1.270 46.338 45.100 -0.055 0.000 0.784 371 G HN 0.489 nan 8.290 nan 0.000 0.545 372 M N 0.231 119.806 119.600 -0.042 0.000 2.146 372 M HA -0.172 4.310 4.480 0.003 0.000 0.256 372 M C 2.289 178.569 176.300 -0.033 0.000 1.075 372 M CA 1.548 56.816 55.300 -0.055 0.000 1.082 372 M CB -0.228 32.319 32.600 -0.088 0.000 1.355 372 M HN 0.189 nan 8.290 nan 0.000 0.402 373 I N 0.961 121.535 120.570 0.006 0.000 2.179 373 I HA -0.302 3.870 4.170 0.003 0.000 0.242 373 I C 2.351 178.530 176.117 0.103 0.000 1.088 373 I CA 1.932 63.295 61.300 0.106 0.000 1.357 373 I CB -1.738 36.350 38.000 0.146 0.000 1.051 373 I HN 0.497 nan 8.210 nan 0.000 0.409 374 K N 1.160 121.593 120.400 0.054 0.000 2.062 374 K HA -0.158 4.164 4.320 0.003 0.000 0.205 374 K C 2.241 178.863 176.600 0.038 0.000 1.051 374 K CA 1.027 57.340 56.287 0.042 0.000 0.941 374 K CB -0.804 31.706 32.500 0.018 0.000 0.719 374 K HN 0.104 nan 8.250 nan 0.000 0.440 375 L N 1.774 123.011 121.223 0.024 0.000 2.081 375 L HA -0.124 4.218 4.340 0.003 0.000 0.212 375 L C 2.203 179.096 176.870 0.039 0.000 1.080 375 L CA 1.579 56.430 54.840 0.019 0.000 0.754 375 L CB -0.102 41.959 42.059 0.002 0.000 0.893 375 L HN 0.270 nan 8.230 nan 0.000 0.433 376 I N -1.922 118.687 120.570 0.066 0.000 2.494 376 I HA -0.131 4.040 4.170 0.003 0.000 0.250 376 I C 2.326 178.503 176.117 0.099 0.000 1.112 376 I CA 0.591 61.951 61.300 0.100 0.000 1.438 376 I CB -0.305 37.801 38.000 0.178 0.000 1.111 376 I HN 0.176 nan 8.210 nan 0.000 0.431 377 E N 1.988 122.252 120.200 0.105 0.000 2.108 377 E HA -0.320 4.032 4.350 0.003 0.000 0.203 377 E C 1.334 177.966 176.600 0.053 0.000 1.022 377 E CA 2.451 58.901 56.400 0.083 0.000 0.823 377 E CB -0.042 29.704 29.700 0.076 0.000 0.744 377 E HN 0.690 nan 8.360 nan 0.000 0.456 378 D N -3.142 117.283 120.400 0.042 0.000 2.489 378 D HA 0.060 4.702 4.640 0.003 0.000 0.343 378 D C 1.264 177.579 176.300 0.024 0.000 1.295 378 D CA 0.611 54.629 54.000 0.029 0.000 0.908 378 D CB -0.643 40.171 40.800 0.023 0.000 1.382 378 D HN 0.208 nan 8.370 nan 0.000 0.468 379 G N 1.622 110.438 108.800 0.026 0.000 2.751 379 G HA2 0.154 4.116 3.960 0.003 0.000 0.187 379 G HA3 0.154 4.116 3.960 0.003 0.000 0.187 379 G C 0.923 175.835 174.900 0.019 0.000 1.733 379 G CA 1.628 46.740 45.100 0.019 0.000 0.898 379 G HN 0.368 nan 8.290 nan 0.000 0.408 380 T N -0.911 113.655 114.554 0.020 0.000 2.732 380 T HA 0.240 4.592 4.350 0.003 0.000 0.365 380 T C 1.516 176.232 174.700 0.027 0.000 1.077 380 T CA 0.186 62.298 62.100 0.020 0.000 1.044 380 T CB 0.140 69.019 68.868 0.018 0.000 1.220 380 T HN 0.223 nan 8.240 nan 0.000 0.517 381 M N 0.234 119.850 119.600 0.028 0.000 3.145 381 M HA 0.200 4.682 4.480 0.003 0.000 0.255 381 M C 1.339 177.666 176.300 0.046 0.000 1.341 381 M CA 0.392 55.712 55.300 0.033 0.000 1.129 381 M CB -0.615 32.002 32.600 0.028 0.000 0.885 381 M HN 0.668 nan 8.290 nan 0.000 0.630 382 S N -1.429 114.301 115.700 0.051 0.000 2.745 382 S HA 0.351 4.823 4.470 0.003 0.000 0.306 382 S C 0.719 175.372 174.600 0.089 0.000 1.137 382 S CA -0.410 57.833 58.200 0.070 0.000 0.900 382 S CB 1.445 64.678 63.200 0.055 0.000 1.176 382 S HN 0.539 nan 8.310 nan 0.000 0.520 383 S N 1.924 117.701 115.700 0.128 0.000 2.112 383 S HA -0.349 4.123 4.470 0.003 0.000 0.467 383 S C 1.756 176.434 174.600 0.130 0.000 0.990 383 S CA 2.331 60.635 58.200 0.173 0.000 2.788 383 S CB -1.186 62.102 63.200 0.147 0.000 2.015 383 S HN 0.808 nan 8.310 nan 0.000 0.525 384 K N 0.626 121.082 120.400 0.093 0.000 2.206 384 K HA -0.240 4.082 4.320 0.003 0.000 0.211 384 K C 1.994 178.628 176.600 0.057 0.000 1.047 384 K CA 2.053 58.382 56.287 0.070 0.000 0.933 384 K CB -0.438 32.092 32.500 0.051 0.000 0.721 384 K HN 0.527 nan 8.250 nan 0.000 0.471 385 I N 0.096 120.696 120.570 0.050 0.000 2.454 385 I HA -0.222 3.950 4.170 0.003 0.000 0.254 385 I C 1.910 178.042 176.117 0.025 0.000 1.156 385 I CA 1.071 62.391 61.300 0.034 0.000 1.433 385 I CB -0.123 37.894 38.000 0.028 0.000 1.082 385 I HN 0.242 nan 8.210 nan 0.000 0.432 386 A N 0.371 123.205 122.820 0.023 0.000 2.172 386 A HA -0.232 4.090 4.320 0.003 0.000 0.216 386 A C 2.249 179.827 177.584 -0.009 0.000 1.154 386 A CA 1.355 53.369 52.037 -0.038 0.000 0.701 386 A CB -0.484 18.443 19.000 -0.122 0.000 0.789 386 A HN 0.447 nan 8.150 nan 0.000 0.465 387 K N -0.275 120.148 120.400 0.039 0.000 2.015 387 K HA -0.231 4.091 4.320 0.003 0.000 0.216 387 K C 2.064 178.720 176.600 0.093 0.000 1.052 387 K CA 1.877 58.203 56.287 0.065 0.000 0.937 387 K CB -0.105 32.434 32.500 0.064 0.000 0.719 387 K HN 0.243 nan 8.250 nan 0.000 0.446 388 K N 0.689 121.132 120.400 0.072 0.000 2.308 388 K HA -0.014 4.308 4.320 0.003 0.000 0.197 388 K C 2.042 178.672 176.600 0.050 0.000 1.049 388 K CA 0.917 57.247 56.287 0.072 0.000 0.991 388 K CB 0.118 32.647 32.500 0.048 0.000 0.836 388 K HN 0.244 nan 8.250 nan 0.000 0.500 389 V N 0.011 119.944 119.914 0.032 0.000 2.546 389 V HA -0.215 3.907 4.120 0.003 0.000 0.254 389 V C 2.111 178.197 176.094 -0.012 0.000 1.076 389 V CA 1.621 63.921 62.300 -0.000 0.000 1.087 389 V CB -1.016 30.801 31.823 -0.011 0.000 0.674 389 V HN 0.144 nan 8.190 nan 0.000 0.470 390 F N 2.601 122.462 119.950 -0.149 0.000 2.039 390 F HA 0.142 4.671 4.527 0.003 0.000 0.294 390 F C 0.190 175.863 175.800 -0.212 0.000 1.130 390 F CA 1.717 59.588 58.000 -0.214 0.000 1.189 390 F CB -1.629 37.219 39.000 -0.253 0.000 0.983 390 F HN 0.220 nan 8.300 nan 0.000 0.471 391 P HA -0.191 nan 4.420 nan 0.000 0.215 391 P C 1.646 178.839 177.300 -0.178 0.000 1.157 391 P CA 2.047 65.061 63.100 -0.144 0.000 0.874 391 P CB -0.093 31.715 31.700 0.181 0.000 0.790 392 E N -0.393 119.745 120.200 -0.103 0.000 2.023 392 E HA -0.170 4.182 4.350 0.003 0.000 0.196 392 E C 1.912 178.418 176.600 -0.155 0.000 1.003 392 E CA 0.983 57.330 56.400 -0.088 0.000 0.809 392 E CB -1.134 28.535 29.700 -0.053 0.000 0.755 392 E HN 0.115 nan 8.360 nan 0.000 0.449 393 L N 0.738 121.840 121.223 -0.202 0.000 2.129 393 L HA -0.189 4.153 4.340 0.003 0.000 0.212 393 L C 2.048 178.733 176.870 -0.308 0.000 1.087 393 L CA 2.162 56.868 54.840 -0.223 0.000 0.757 393 L CB -0.903 41.027 42.059 -0.215 0.000 0.896 393 L HN -0.008 nan 8.230 nan 0.000 0.434 394 A N -0.082 122.432 122.820 -0.510 0.000 1.855 394 A HA 0.060 4.382 4.320 0.003 0.000 0.213 394 A C 2.439 179.849 177.584 -0.290 0.000 1.195 394 A CA 1.407 53.097 52.037 -0.578 0.000 0.610 394 A CB -0.853 17.414 19.000 -1.222 0.000 0.837 394 A HN 0.529 nan 8.150 nan 0.000 0.444 395 A N -2.150 120.566 122.820 -0.173 0.000 2.015 395 A HA 0.149 4.471 4.320 0.003 0.000 0.219 395 A C 1.446 179.003 177.584 -0.045 0.000 1.163 395 A CA 1.466 53.487 52.037 -0.026 0.000 0.646 395 A CB -0.016 19.014 19.000 0.049 0.000 0.806 395 A HN 0.379 nan 8.150 nan 0.000 0.448 396 K N -4.108 116.248 120.400 -0.073 0.000 2.160 396 K HA 0.457 4.779 4.320 0.003 0.000 0.251 396 K C 0.429 176.988 176.600 -0.070 0.000 0.760 396 K CA 0.000 56.253 56.287 -0.057 0.000 0.613 396 K CB 0.027 32.506 32.500 -0.034 0.000 1.455 396 K HN 0.864 nan 8.250 nan 0.000 0.378 397 G N -0.465 108.304 108.800 -0.052 0.000 2.726 397 G HA2 -0.202 3.759 3.960 0.003 0.000 0.261 397 G HA3 -0.202 3.759 3.960 0.003 0.000 0.261 397 G C 0.494 175.358 174.900 -0.060 0.000 1.352 397 G CA 0.629 45.697 45.100 -0.053 0.000 0.906 397 G HN 0.807 nan 8.290 nan 0.000 0.566 398 G N -1.973 106.792 108.800 -0.059 0.000 2.578 398 G HA2 0.389 4.351 3.960 0.003 0.000 0.184 398 G HA3 0.389 4.351 3.960 0.003 0.000 0.184 398 G C 0.740 175.599 174.900 -0.068 0.000 1.289 398 G CA 1.343 46.407 45.100 -0.061 0.000 0.847 398 G HN 1.154 nan 8.290 nan 0.000 0.880 399 N N -1.017 117.646 118.700 -0.062 0.000 2.994 399 N HA 0.493 5.235 4.740 0.003 0.000 0.287 399 N C 0.087 175.565 175.510 -0.053 0.000 0.846 399 N CA 1.465 54.479 53.050 -0.060 0.000 1.256 399 N CB 0.880 39.334 38.487 -0.055 0.000 1.330 399 N HN 0.811 nan 8.380 nan 0.000 1.205 400 A N 0.000 122.793 122.820 -0.045 0.000 2.254 400 A HA 0.000 4.322 4.320 0.003 0.000 0.244 400 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 400 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 400 A HN 0.000 nan 8.150 nan 0.000 0.486