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 3m32_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQYYPGTTKV AQNRRNFCNP EYELEKLREI SDEDVVKILG HRAPGEEYPS DATA SEQUENCE VHPPLEEMDE PEDAIREMVE PIDGAKAGDR VRYIQFTDSM YFAPAQPYVR DATA SEQUENCE SRAYLCRYRG ADAGTLSGRQ IIETRERDLE KISKELLETE FFDPARSGVR DATA SEQUENCE GKSVHGHSLR LDEDGMMFDM LRRQIYNKDT GRVEMVKNQI GDELDEPVDL DATA SEQUENCE GEPLDEETLM EKTTIYRVDG EAYRDDVEAV EIMQRIHVLR SQGGFNL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.283 177.584 -0.501 0.000 1.274 2 A CA 0.000 51.773 52.037 -0.440 0.000 0.836 2 A CB 0.000 18.560 19.000 -0.733 0.000 0.831 3 Q N -0.355 119.186 119.800 -0.432 0.000 2.259 3 Q HA 0.119 4.451 4.340 -0.013 0.000 0.201 3 Q C 0.165 176.135 176.000 -0.049 0.000 0.938 3 Q CA 1.307 57.002 55.803 -0.179 0.000 0.872 3 Q CB 0.105 28.788 28.738 -0.092 0.000 0.971 3 Q HN 0.867 nan 8.270 nan 0.000 0.494 4 Y N -2.356 117.989 120.300 0.075 0.000 2.742 4 Y HA -0.371 4.171 4.550 -0.013 0.000 0.485 4 Y C 0.190 176.215 175.900 0.209 0.000 1.119 4 Y CA 1.688 59.862 58.100 0.123 0.000 2.917 4 Y CB -1.200 37.327 38.460 0.113 0.000 0.951 4 Y HN 0.366 nan 8.280 nan 0.000 0.562 5 Y N 1.750 122.156 120.300 0.176 0.000 2.521 5 Y HA 0.566 5.109 4.550 -0.012 0.000 0.328 5 Y C -2.753 173.209 175.900 0.104 0.000 1.151 5 Y CA -2.484 55.695 58.100 0.131 0.000 1.054 5 Y CB 1.774 40.315 38.460 0.135 0.000 1.338 5 Y HN -0.166 nan 8.280 nan 0.000 0.453 6 P HA 0.695 nan 4.420 nan 0.000 0.278 6 P C -0.496 176.779 177.300 -0.041 0.000 1.266 6 P CA 0.141 63.132 63.100 -0.182 0.000 0.807 6 P CB 1.761 33.322 31.700 -0.231 0.000 1.094 7 G N -0.610 108.219 108.800 0.049 0.000 2.375 7 G HA2 0.178 4.130 3.960 -0.013 0.000 0.663 7 G HA3 0.178 4.130 3.960 -0.013 0.000 0.663 7 G C -0.156 174.820 174.900 0.127 0.000 1.391 7 G CA -0.034 45.146 45.100 0.133 0.000 0.949 7 G HN 0.718 nan 8.290 nan 0.000 0.646 8 T N -2.481 112.147 114.554 0.124 0.000 3.231 8 T HA 0.529 4.871 4.350 -0.013 0.000 0.292 8 T C 0.993 175.752 174.700 0.098 0.000 1.001 8 T CA 1.016 63.169 62.100 0.089 0.000 0.920 8 T CB -0.016 68.887 68.868 0.057 0.000 1.140 8 T HN 1.589 nan 8.240 nan 0.000 0.525 9 T N -0.370 114.272 114.554 0.146 0.000 2.847 9 T HA 0.451 4.793 4.350 -0.013 0.000 0.279 9 T C 1.162 175.904 174.700 0.069 0.000 0.984 9 T CA -0.891 61.288 62.100 0.132 0.000 0.988 9 T CB 1.697 70.709 68.868 0.240 0.000 1.040 9 T HN 0.051 nan 8.240 nan 0.000 0.528 10 K N 0.028 120.450 120.400 0.036 0.000 2.063 10 K HA -0.076 4.237 4.320 -0.013 0.000 0.208 10 K C 2.246 178.813 176.600 -0.055 0.000 1.048 10 K CA 1.026 57.307 56.287 -0.011 0.000 0.928 10 K CB -0.690 31.800 32.500 -0.016 0.000 0.713 10 K HN 0.359 nan 8.250 nan 0.000 0.442 11 V N 1.670 121.531 119.914 -0.088 0.000 2.252 11 V HA -0.335 3.778 4.120 -0.013 0.000 0.249 11 V C 2.427 178.406 176.094 -0.192 0.000 1.056 11 V CA 2.238 64.387 62.300 -0.253 0.000 1.022 11 V CB -0.770 30.665 31.823 -0.648 0.000 0.641 11 V HN 0.423 nan 8.190 nan 0.000 0.445 12 A N -0.804 121.997 122.820 -0.031 0.000 1.902 12 A HA -0.304 4.008 4.320 -0.013 0.000 0.217 12 A C 2.159 179.785 177.584 0.070 0.000 1.181 12 A CA 2.200 54.318 52.037 0.135 0.000 0.623 12 A CB -0.585 18.609 19.000 0.323 0.000 0.818 12 A HN 0.559 nan 8.150 nan 0.000 0.443 13 Q N 0.431 120.240 119.800 0.016 0.000 2.124 13 Q HA -0.151 4.181 4.340 -0.013 0.000 0.202 13 Q C 1.667 177.571 176.000 -0.159 0.000 0.977 13 Q CA 2.066 57.844 55.803 -0.041 0.000 0.850 13 Q CB -0.371 28.340 28.738 -0.044 0.000 0.901 13 Q HN 0.653 nan 8.270 nan 0.000 0.429 14 N N -0.064 118.533 118.700 -0.172 0.000 2.188 14 N HA -0.099 4.633 4.740 -0.013 0.000 0.184 14 N C 1.538 176.938 175.510 -0.184 0.000 1.018 14 N CA 1.142 54.035 53.050 -0.262 0.000 0.858 14 N CB -0.174 38.213 38.487 -0.166 0.000 0.989 14 N HN 0.300 nan 8.380 nan 0.000 0.426 15 R N 0.718 121.147 120.500 -0.119 0.000 2.081 15 R HA 0.048 4.380 4.340 -0.013 0.000 0.235 15 R C 2.212 178.452 176.300 -0.100 0.000 1.131 15 R CA 0.954 56.986 56.100 -0.114 0.000 0.960 15 R CB -0.124 29.987 30.300 -0.315 0.000 0.856 15 R HN 0.256 nan 8.270 nan 0.000 0.436 16 R N 0.397 120.856 120.500 -0.069 0.000 2.081 16 R HA -0.071 4.261 4.340 -0.013 0.000 0.235 16 R C 1.957 178.086 176.300 -0.285 0.000 1.131 16 R CA 1.360 57.425 56.100 -0.057 0.000 0.960 16 R CB -0.327 30.016 30.300 0.072 0.000 0.856 16 R HN 0.243 nan 8.270 nan 0.000 0.436 17 N N 0.420 118.869 118.700 -0.420 0.000 2.120 17 N HA -0.146 4.586 4.740 -0.013 0.000 0.188 17 N C 1.563 176.697 175.510 -0.627 0.000 1.024 17 N CA 1.300 53.847 53.050 -0.837 0.000 0.852 17 N CB -0.377 37.141 38.487 -1.615 0.000 1.003 17 N HN 0.089 nan 8.380 nan 0.000 0.424 18 F N 0.783 120.455 119.950 -0.463 0.000 2.216 18 F HA -0.103 4.416 4.527 -0.013 0.000 0.300 18 F C 2.381 178.039 175.800 -0.236 0.000 1.085 18 F CA 0.455 58.247 58.000 -0.347 0.000 1.326 18 F CB -0.537 38.240 39.000 -0.372 0.000 1.027 18 F HN 0.066 nan 8.300 nan 0.000 0.497 19 C N -0.780 118.418 119.300 -0.171 0.000 2.464 19 C HA -0.017 4.436 4.460 -0.013 0.000 0.278 19 C C 1.240 175.873 174.990 -0.595 0.000 1.375 19 C CA -0.091 58.709 59.018 -0.364 0.000 1.761 19 C CB -1.269 26.135 27.740 -0.560 0.000 1.944 19 C HN 0.234 nan 8.230 nan 0.000 0.509 20 N N 1.439 119.769 118.700 -0.616 0.000 2.405 20 N HA 0.119 4.852 4.740 -0.013 0.000 0.260 20 N C -1.884 173.591 175.510 -0.058 0.000 1.152 20 N CA -1.692 51.119 53.050 -0.399 0.000 0.948 20 N CB 1.062 39.450 38.487 -0.166 0.000 1.111 20 N HN 0.166 nan 8.380 nan 0.000 0.485 21 P HA -0.019 nan 4.420 nan 0.000 0.230 21 P C 0.341 177.674 177.300 0.054 0.000 1.158 21 P CA 0.800 63.917 63.100 0.027 0.000 0.769 21 P CB 0.459 32.178 31.700 0.030 0.000 0.807 22 E N -1.770 118.477 120.200 0.079 0.000 2.442 22 E HA -0.036 4.306 4.350 -0.013 0.000 0.195 22 E C 0.221 176.863 176.600 0.069 0.000 1.030 22 E CA -0.019 56.422 56.400 0.069 0.000 0.869 22 E CB -0.579 29.172 29.700 0.084 0.000 0.857 22 E HN 0.390 nan 8.360 nan 0.000 0.505 23 Y N 2.173 122.449 120.300 -0.039 0.000 2.359 23 Y HA 0.115 4.658 4.550 -0.012 0.000 0.334 23 Y C 0.278 176.139 175.900 -0.065 0.000 1.058 23 Y CA -0.635 57.425 58.100 -0.068 0.000 1.244 23 Y CB 0.560 38.946 38.460 -0.122 0.000 1.187 23 Y HN -0.193 nan 8.280 nan 0.000 0.510 24 E N 7.555 127.344 120.200 -0.685 0.000 2.070 24 E HA 0.198 4.540 4.350 -0.013 0.000 0.282 24 E C -0.913 175.255 176.600 -0.720 0.000 1.104 24 E CA -0.471 55.629 56.400 -0.500 0.000 0.876 24 E CB 0.252 29.753 29.700 -0.331 0.000 1.055 24 E HN 0.802 nan 8.360 nan 0.000 0.401 25 L N 4.112 125.140 121.223 -0.325 0.000 2.578 25 L HA -0.026 4.306 4.340 -0.013 0.000 0.279 25 L C 0.875 177.671 176.870 -0.123 0.000 1.227 25 L CA 0.573 55.332 54.840 -0.135 0.000 0.900 25 L CB 0.167 42.282 42.059 0.094 0.000 1.144 25 L HN 0.632 nan 8.230 nan 0.000 0.496 26 E N 4.165 124.312 120.200 -0.088 0.000 2.324 26 E HA 0.031 4.374 4.350 -0.013 0.000 0.271 26 E C -0.319 176.291 176.600 0.016 0.000 1.028 26 E CA -0.485 55.884 56.400 -0.051 0.000 0.890 26 E CB 0.686 30.372 29.700 -0.024 0.000 1.004 26 E HN 0.341 nan 8.360 nan 0.000 0.431 27 K N 4.933 125.342 120.400 0.016 0.000 2.258 27 K HA 0.137 4.449 4.320 -0.013 0.000 0.284 27 K C 0.289 176.920 176.600 0.052 0.000 1.051 27 K CA -0.188 56.129 56.287 0.050 0.000 0.923 27 K CB 0.539 33.061 32.500 0.036 0.000 1.046 27 K HN 0.649 nan 8.250 nan 0.000 0.474 28 L N 4.402 125.673 121.223 0.080 0.000 2.609 28 L HA 0.219 4.551 4.340 -0.013 0.000 0.230 28 L C 0.522 177.440 176.870 0.080 0.000 1.087 28 L CA -0.219 54.667 54.840 0.078 0.000 0.874 28 L CB 0.121 42.239 42.059 0.100 0.000 1.114 28 L HN 0.661 nan 8.230 nan 0.000 0.488 29 R N -0.257 120.297 120.500 0.089 0.000 2.692 29 R HA 0.530 4.862 4.340 -0.013 0.000 0.269 29 R C -1.401 174.940 176.300 0.067 0.000 1.030 29 R CA -0.788 55.361 56.100 0.082 0.000 0.882 29 R CB 1.813 32.183 30.300 0.115 0.000 1.250 29 R HN -0.255 nan 8.270 nan 0.000 0.465 30 E N 2.047 122.278 120.200 0.051 0.000 2.166 30 E HA 0.519 4.862 4.350 -0.013 0.000 0.275 30 E C -1.214 175.406 176.600 0.033 0.000 0.941 30 E CA -0.640 55.782 56.400 0.038 0.000 0.784 30 E CB 1.289 31.004 29.700 0.026 0.000 1.115 30 E HN 0.556 nan 8.360 nan 0.000 0.399 31 I N 3.322 123.906 120.570 0.024 0.000 2.533 31 I HA 0.270 4.433 4.170 -0.013 0.000 0.290 31 I C -0.093 176.024 176.117 0.001 0.000 1.056 31 I CA -1.010 60.297 61.300 0.012 0.000 1.057 31 I CB 2.087 40.090 38.000 0.006 0.000 1.240 31 I HN 0.628 nan 8.210 nan 0.000 0.423 32 S N 2.736 118.433 115.700 -0.005 0.000 2.584 32 S HA 0.113 4.575 4.470 -0.013 0.000 0.270 32 S C 0.593 175.183 174.600 -0.017 0.000 1.346 32 S CA -0.441 57.753 58.200 -0.010 0.000 1.018 32 S CB 1.084 64.277 63.200 -0.012 0.000 0.899 32 S HN 0.579 nan 8.310 nan 0.000 0.542 33 D N 0.922 121.312 120.400 -0.016 0.000 2.104 33 D HA -0.151 4.482 4.640 -0.013 0.000 0.194 33 D C 1.769 178.051 176.300 -0.030 0.000 0.994 33 D CA 1.855 55.843 54.000 -0.020 0.000 0.830 33 D CB -0.438 40.354 40.800 -0.013 0.000 0.959 33 D HN 0.904 nan 8.370 nan 0.000 0.452 34 E N 0.408 120.588 120.200 -0.032 0.000 2.077 34 E HA -0.192 4.151 4.350 -0.013 0.000 0.193 34 E C 1.185 177.756 176.600 -0.048 0.000 0.989 34 E CA 1.174 57.549 56.400 -0.041 0.000 0.800 34 E CB 0.157 29.834 29.700 -0.038 0.000 0.746 34 E HN 0.078 nan 8.360 nan 0.000 0.452 35 D N -0.112 120.264 120.400 -0.041 0.000 2.178 35 D HA -0.108 4.524 4.640 -0.013 0.000 0.202 35 D C 1.999 178.261 176.300 -0.064 0.000 0.974 35 D CA 0.666 54.638 54.000 -0.046 0.000 0.841 35 D CB 0.022 40.803 40.800 -0.031 0.000 0.953 35 D HN 0.104 nan 8.370 nan 0.000 0.478 36 V N 0.448 120.326 119.914 -0.060 0.000 2.358 36 V HA -0.185 3.928 4.120 -0.013 0.000 0.246 36 V C 2.598 178.632 176.094 -0.099 0.000 1.047 36 V CA 0.941 63.194 62.300 -0.080 0.000 1.035 36 V CB -0.334 31.451 31.823 -0.063 0.000 0.658 36 V HN 0.065 nan 8.190 nan 0.000 0.452 37 V N -0.273 119.592 119.914 -0.082 0.000 2.407 37 V HA -0.276 3.836 4.120 -0.013 0.000 0.248 37 V C 2.416 178.435 176.094 -0.125 0.000 1.055 37 V CA 1.999 64.244 62.300 -0.092 0.000 1.049 37 V CB -0.672 31.107 31.823 -0.073 0.000 0.662 37 V HN 0.548 nan 8.190 nan 0.000 0.455 38 K N -0.155 120.180 120.400 -0.108 0.000 2.002 38 K HA -0.104 4.208 4.320 -0.013 0.000 0.209 38 K C 2.054 178.566 176.600 -0.145 0.000 1.048 38 K CA 1.649 57.869 56.287 -0.111 0.000 0.930 38 K CB -0.311 32.141 32.500 -0.079 0.000 0.714 38 K HN 0.351 nan 8.250 nan 0.000 0.438 39 I N 1.174 121.657 120.570 -0.146 0.000 2.286 39 I HA -0.298 3.864 4.170 -0.013 0.000 0.248 39 I C 2.158 178.115 176.117 -0.266 0.000 1.115 39 I CA 1.161 62.357 61.300 -0.173 0.000 1.392 39 I CB -0.192 37.712 38.000 -0.159 0.000 1.065 39 I HN 0.153 nan 8.210 nan 0.000 0.418 40 L N 0.346 121.380 121.223 -0.315 0.000 2.046 40 L HA -0.130 4.202 4.340 -0.013 0.000 0.208 40 L C 1.788 178.190 176.870 -0.779 0.000 1.077 40 L CA 1.324 55.836 54.840 -0.546 0.000 0.747 40 L CB -0.893 40.896 42.059 -0.451 0.000 0.896 40 L HN 0.529 nan 8.230 nan 0.000 0.432 41 G N -1.377 107.127 108.800 -0.494 0.000 2.160 41 G HA2 -0.274 3.678 3.960 -0.013 0.000 0.251 41 G HA3 -0.274 3.678 3.960 -0.013 0.000 0.251 41 G C 0.545 175.242 174.900 -0.338 0.000 1.008 41 G CA 0.532 45.410 45.100 -0.370 0.000 0.724 41 G HN 0.458 nan 8.290 nan 0.000 0.514 42 H N -0.329 118.681 119.070 -0.101 0.000 2.553 42 H HA 0.173 4.721 4.556 -0.013 0.000 0.276 42 H C 1.694 176.991 175.328 -0.051 0.000 0.979 42 H CA 1.367 57.373 56.048 -0.070 0.000 1.268 42 H CB 0.565 30.278 29.762 -0.081 0.000 1.450 42 H HN 0.857 nan 8.280 nan 0.000 0.527 43 R N -0.126 120.390 120.500 0.025 0.000 2.774 43 R HA 0.735 5.067 4.340 -0.013 0.000 0.272 43 R C -1.106 175.157 176.300 -0.061 0.000 1.000 43 R CA -0.894 55.195 56.100 -0.019 0.000 0.906 43 R CB 1.709 31.988 30.300 -0.035 0.000 1.227 43 R HN -0.026 nan 8.270 nan 0.000 0.468 44 A N 1.958 124.739 122.820 -0.065 0.000 2.286 44 A HA 0.574 4.887 4.320 -0.013 0.000 0.286 44 A C -2.168 175.366 177.584 -0.083 0.000 1.097 44 A CA -1.870 50.127 52.037 -0.067 0.000 0.821 44 A CB 0.099 19.067 19.000 -0.053 0.000 1.076 44 A HN 0.692 nan 8.150 nan 0.000 0.490 45 P HA 0.206 nan 4.420 nan 0.000 0.271 45 P C 0.796 178.048 177.300 -0.081 0.000 1.216 45 P CA 1.371 64.423 63.100 -0.079 0.000 0.771 45 P CB 0.954 32.617 31.700 -0.061 0.000 0.864 46 G N 1.742 110.483 108.800 -0.098 0.000 2.189 46 G HA2 -0.292 3.660 3.960 -0.013 0.000 0.267 46 G HA3 -0.292 3.660 3.960 -0.013 0.000 0.267 46 G C 0.190 175.027 174.900 -0.105 0.000 0.975 46 G CA 0.406 45.450 45.100 -0.094 0.000 0.644 46 G HN 0.730 nan 8.290 nan 0.000 0.537 47 E N 1.070 121.196 120.200 -0.122 0.000 2.316 47 E HA 0.326 4.668 4.350 -0.013 0.000 0.275 47 E C 0.349 176.835 176.600 -0.191 0.000 1.029 47 E CA -0.544 55.783 56.400 -0.122 0.000 0.871 47 E CB 0.366 30.005 29.700 -0.102 0.000 1.022 47 E HN 0.319 nan 8.360 nan 0.000 0.418 48 E N 2.724 122.839 120.200 -0.142 0.000 2.404 48 E HA -0.022 4.320 4.350 -0.013 0.000 0.261 48 E C -0.693 175.818 176.600 -0.149 0.000 1.074 48 E CA 0.168 56.476 56.400 -0.154 0.000 0.917 48 E CB 0.222 29.891 29.700 -0.052 0.000 0.965 48 E HN 0.418 nan 8.360 nan 0.000 0.433 49 Y N 1.808 122.092 120.300 -0.027 0.000 2.650 49 Y HA 0.056 4.599 4.550 -0.013 0.000 0.331 49 Y C -1.530 174.346 175.900 -0.039 0.000 1.165 49 Y CA -1.128 56.951 58.100 -0.035 0.000 1.473 49 Y CB -0.449 37.985 38.460 -0.042 0.000 1.224 49 Y HN 0.238 nan 8.280 nan 0.000 0.533 50 P HA 0.249 nan 4.420 nan 0.000 0.274 50 P C -0.840 176.472 177.300 0.020 0.000 1.246 50 P CA -0.474 62.651 63.100 0.042 0.000 0.795 50 P CB 0.977 32.689 31.700 0.021 0.000 1.006 51 S N -0.391 115.301 115.700 -0.013 0.000 2.568 51 S HA 0.310 4.773 4.470 -0.013 0.000 0.302 51 S C 0.542 175.098 174.600 -0.073 0.000 1.082 51 S CA -0.610 57.549 58.200 -0.068 0.000 1.009 51 S CB 1.801 64.963 63.200 -0.063 0.000 1.069 51 S HN 0.302 nan 8.310 nan 0.000 0.500 52 V N 1.516 121.346 119.914 -0.139 0.000 3.431 52 V HA 0.231 4.344 4.120 -0.013 0.000 0.253 52 V C -0.269 175.822 176.094 -0.004 0.000 1.184 52 V CA 1.215 63.472 62.300 -0.072 0.000 1.104 52 V CB -0.410 31.379 31.823 -0.056 0.000 0.799 52 V HN 1.022 nan 8.190 nan 0.000 0.462 53 H N -2.116 116.952 119.070 -0.003 0.000 2.990 53 H HA 0.721 5.269 4.556 -0.013 0.000 0.336 53 H C -3.210 172.117 175.328 -0.002 0.000 1.306 53 H CA -2.606 53.441 56.048 -0.002 0.000 1.118 53 H CB 0.371 30.131 29.762 -0.004 0.000 1.856 53 H HN -0.178 nan 8.280 nan 0.000 0.538 54 P HA 0.183 nan 4.420 nan 0.000 0.272 54 P C -2.557 174.861 177.300 0.198 0.000 1.240 54 P CA -1.099 62.084 63.100 0.140 0.000 0.791 54 P CB -0.127 31.628 31.700 0.092 0.000 0.978 55 P HA 0.061 nan 4.420 nan 0.000 0.267 55 P C 0.957 178.313 177.300 0.093 0.000 1.200 55 P CA 0.246 63.396 63.100 0.084 0.000 0.772 55 P CB 0.262 31.985 31.700 0.039 0.000 0.855 56 L N 1.495 122.772 121.223 0.091 0.000 2.081 56 L HA -0.218 4.115 4.340 -0.013 0.000 0.212 56 L C 2.179 179.064 176.870 0.026 0.000 1.080 56 L CA 1.613 56.484 54.840 0.053 0.000 0.754 56 L CB -0.734 41.350 42.059 0.041 0.000 0.893 56 L HN 0.496 nan 8.230 nan 0.000 0.433 57 E N 0.412 120.627 120.200 0.026 0.000 2.160 57 E HA -0.233 4.110 4.350 -0.013 0.000 0.195 57 E C 1.828 178.438 176.600 0.015 0.000 0.991 57 E CA 1.214 57.624 56.400 0.017 0.000 0.810 57 E CB -0.053 29.656 29.700 0.016 0.000 0.742 57 E HN 0.615 nan 8.360 nan 0.000 0.466 58 E N -0.454 119.759 120.200 0.022 0.000 2.481 58 E HA -0.001 4.341 4.350 -0.013 0.000 0.195 58 E C 1.761 178.369 176.600 0.013 0.000 1.047 58 E CA 0.103 56.514 56.400 0.019 0.000 0.867 58 E CB 0.072 29.787 29.700 0.025 0.000 0.858 58 E HN 0.261 nan 8.360 nan 0.000 0.513 59 M N 0.087 119.692 119.600 0.009 0.000 2.435 59 M HA -0.030 4.442 4.480 -0.013 0.000 0.265 59 M C 0.218 176.513 176.300 -0.008 0.000 1.104 59 M CA 0.423 55.720 55.300 -0.004 0.000 1.140 59 M CB 0.070 32.658 32.600 -0.021 0.000 1.372 59 M HN -0.095 nan 8.290 nan 0.000 0.456 60 D N 2.980 123.377 120.400 -0.005 0.000 2.737 60 D HA -0.147 4.485 4.640 -0.013 0.000 0.238 60 D C -0.796 175.498 176.300 -0.010 0.000 1.157 60 D CA 0.520 54.517 54.000 -0.005 0.000 0.694 60 D CB -0.381 40.418 40.800 -0.003 0.000 1.021 60 D HN 0.482 nan 8.370 nan 0.000 0.420 61 E N 1.075 121.267 120.200 -0.013 0.000 2.354 61 E HA 0.386 4.729 4.350 -0.013 0.000 0.269 61 E C -1.537 175.056 176.600 -0.011 0.000 1.036 61 E CA -1.496 54.894 56.400 -0.017 0.000 0.876 61 E CB 0.268 29.955 29.700 -0.023 0.000 1.009 61 E HN 0.302 nan 8.360 nan 0.000 0.416 62 P HA -0.057 nan 4.420 nan 0.000 0.271 62 P C -0.334 176.962 177.300 -0.007 0.000 1.244 62 P CA -0.191 62.904 63.100 -0.008 0.000 0.793 62 P CB 0.492 32.188 31.700 -0.008 0.000 0.984 63 E N 0.285 120.483 120.200 -0.004 0.000 2.413 63 E HA 0.086 4.428 4.350 -0.013 0.000 0.263 63 E C -0.657 175.941 176.600 -0.003 0.000 1.015 63 E CA 0.061 56.460 56.400 -0.003 0.000 0.916 63 E CB 0.178 29.877 29.700 -0.002 0.000 0.947 63 E HN 0.364 nan 8.360 nan 0.000 0.440 64 D N 2.683 123.082 120.400 -0.003 0.000 2.688 64 D HA 0.167 4.799 4.640 -0.013 0.000 0.210 64 D C -0.228 176.072 176.300 -0.000 0.000 1.333 64 D CA -0.023 53.976 54.000 -0.002 0.000 0.920 64 D CB 1.181 41.979 40.800 -0.004 0.000 1.554 64 D HN 0.389 nan 8.370 nan 0.000 0.579 65 A N 4.232 127.053 122.820 0.001 0.000 1.969 65 A HA -0.066 4.246 4.320 -0.013 0.000 0.218 65 A C 1.961 179.547 177.584 0.004 0.000 1.169 65 A CA 0.850 52.889 52.037 0.003 0.000 0.635 65 A CB -0.276 18.726 19.000 0.003 0.000 0.810 65 A HN 0.646 nan 8.150 nan 0.000 0.445 66 I N -0.526 120.046 120.570 0.004 0.000 2.286 66 I HA -0.134 4.029 4.170 -0.013 0.000 0.245 66 I C 2.495 178.615 176.117 0.006 0.000 1.104 66 I CA 1.242 62.545 61.300 0.006 0.000 1.397 66 I CB -1.185 36.818 38.000 0.006 0.000 1.072 66 I HN 0.411 nan 8.210 nan 0.000 0.417 67 R N 1.352 121.853 120.500 0.003 0.000 2.091 67 R HA -0.207 4.125 4.340 -0.013 0.000 0.238 67 R C 2.005 178.307 176.300 0.004 0.000 1.136 67 R CA 1.670 57.771 56.100 0.002 0.000 0.959 67 R CB -0.069 30.230 30.300 -0.002 0.000 0.856 67 R HN 0.428 nan 8.270 nan 0.000 0.437 68 E N -0.357 119.845 120.200 0.004 0.000 2.204 68 E HA -0.151 4.192 4.350 -0.013 0.000 0.195 68 E C 1.910 178.514 176.600 0.007 0.000 0.990 68 E CA 1.327 57.730 56.400 0.004 0.000 0.821 68 E CB 0.029 29.731 29.700 0.004 0.000 0.750 68 E HN 0.394 nan 8.360 nan 0.000 0.477 69 M N 0.125 119.730 119.600 0.008 0.000 2.514 69 M HA 0.041 4.513 4.480 -0.013 0.000 0.258 69 M C -0.003 176.304 176.300 0.012 0.000 1.119 69 M CA 0.323 55.629 55.300 0.010 0.000 1.111 69 M CB 0.958 33.564 32.600 0.010 0.000 1.390 69 M HN -0.176 nan 8.290 nan 0.000 0.475 70 V N 1.481 121.402 119.914 0.012 0.000 2.347 70 V HA 0.166 4.278 4.120 -0.013 0.000 0.280 70 V C -0.259 175.844 176.094 0.014 0.000 1.021 70 V CA -0.768 61.541 62.300 0.015 0.000 0.847 70 V CB 1.220 33.053 31.823 0.016 0.000 0.990 70 V HN 0.146 nan 8.190 nan 0.000 0.444 71 E N 8.701 128.910 120.200 0.016 0.000 2.290 71 E HA 0.291 4.633 4.350 -0.013 0.000 0.277 71 E C -2.140 174.469 176.600 0.015 0.000 1.035 71 E CA -1.346 55.062 56.400 0.014 0.000 0.873 71 E CB 0.830 30.538 29.700 0.015 0.000 1.029 71 E HN 0.486 nan 8.360 nan 0.000 0.419 72 P HA 0.065 nan 4.420 nan 0.000 0.271 72 P C 0.156 177.460 177.300 0.007 0.000 1.218 72 P CA -0.214 62.893 63.100 0.013 0.000 0.780 72 P CB 0.408 32.117 31.700 0.016 0.000 0.901 73 I N -1.053 119.519 120.570 0.003 0.000 2.938 73 I HA 0.042 4.205 4.170 -0.013 0.000 0.285 73 I C 0.731 176.831 176.117 -0.028 0.000 1.182 73 I CA -0.113 61.180 61.300 -0.011 0.000 1.388 73 I CB 0.091 38.081 38.000 -0.017 0.000 1.390 73 I HN 0.119 nan 8.210 nan 0.000 0.600 74 D N 3.624 123.997 120.400 -0.044 0.000 2.144 74 D HA -0.077 4.555 4.640 -0.013 0.000 0.199 74 D C 2.147 178.390 176.300 -0.095 0.000 0.984 74 D CA 1.737 55.701 54.000 -0.060 0.000 0.834 74 D CB -0.325 40.434 40.800 -0.068 0.000 0.955 74 D HN 0.899 nan 8.370 nan 0.000 0.465 75 G N 0.547 109.269 108.800 -0.130 0.000 2.432 75 G HA2 -0.146 3.807 3.960 -0.013 0.000 0.219 75 G HA3 -0.146 3.807 3.960 -0.013 0.000 0.219 75 G C 1.675 176.506 174.900 -0.115 0.000 1.135 75 G CA 0.990 45.987 45.100 -0.173 0.000 0.767 75 G HN 0.386 nan 8.290 nan 0.000 0.550 76 A N 0.957 123.743 122.820 -0.057 0.000 1.898 76 A HA 0.047 4.359 4.320 -0.013 0.000 0.216 76 A C 2.273 179.878 177.584 0.035 0.000 1.181 76 A CA 1.796 53.834 52.037 0.003 0.000 0.620 76 A CB -0.337 18.681 19.000 0.031 0.000 0.819 76 A HN 0.348 nan 8.150 nan 0.000 0.442 77 K N -0.308 120.096 120.400 0.006 0.000 2.113 77 K HA -0.159 4.153 4.320 -0.013 0.000 0.208 77 K C 2.040 178.645 176.600 0.008 0.000 1.047 77 K CA 1.384 57.679 56.287 0.014 0.000 0.928 77 K CB -0.291 32.206 32.500 -0.005 0.000 0.716 77 K HN 0.462 nan 8.250 nan 0.000 0.446 78 A N -0.078 122.720 122.820 -0.037 0.000 2.123 78 A HA 0.176 4.488 4.320 -0.013 0.000 0.214 78 A C 1.460 178.994 177.584 -0.084 0.000 1.152 78 A CA 0.941 52.947 52.037 -0.053 0.000 0.728 78 A CB -0.084 18.861 19.000 -0.090 0.000 0.814 78 A HN 0.427 nan 8.150 nan 0.000 0.464 79 G N -0.116 108.595 108.800 -0.149 0.000 2.132 79 G HA2 -0.200 3.752 3.960 -0.013 0.000 0.234 79 G HA3 -0.200 3.752 3.960 -0.013 0.000 0.234 79 G C -0.409 174.249 174.900 -0.404 0.000 0.989 79 G CA 0.133 44.963 45.100 -0.450 0.000 0.676 79 G HN 0.453 nan 8.290 nan 0.000 0.522 80 D N 0.351 120.600 120.400 -0.251 0.000 2.419 80 D HA 0.249 4.882 4.640 -0.013 0.000 0.236 80 D C 1.386 177.578 176.300 -0.180 0.000 1.165 80 D CA 0.117 54.004 54.000 -0.188 0.000 0.882 80 D CB 0.434 41.105 40.800 -0.215 0.000 1.201 80 D HN 0.440 nan 8.370 nan 0.000 0.443 81 R N 0.167 120.598 120.500 -0.116 0.000 2.734 81 R HA 0.163 4.495 4.340 -0.013 0.000 0.266 81 R C -0.379 175.862 176.300 -0.097 0.000 1.044 81 R CA -0.363 55.681 56.100 -0.093 0.000 1.128 81 R CB 0.384 30.645 30.300 -0.065 0.000 1.010 81 R HN 0.163 nan 8.270 nan 0.000 0.461 82 V N 4.432 124.301 119.914 -0.076 0.000 2.432 82 V HA 0.226 4.339 4.120 -0.013 0.000 0.271 82 V C 0.458 176.492 176.094 -0.099 0.000 1.046 82 V CA -0.043 62.215 62.300 -0.070 0.000 0.945 82 V CB 0.842 32.648 31.823 -0.029 0.000 0.992 82 V HN 0.628 nan 8.190 nan 0.000 0.471 83 R N 3.111 123.519 120.500 -0.154 0.000 3.018 83 R HA 0.633 4.965 4.340 -0.013 0.000 0.243 83 R C -1.033 175.193 176.300 -0.122 0.000 1.315 83 R CA -0.772 55.157 56.100 -0.285 0.000 1.039 83 R CB 1.925 31.766 30.300 -0.766 0.000 1.315 83 R HN 0.706 nan 8.270 nan 0.000 0.492 84 Y N -1.689 118.501 120.300 -0.183 0.000 2.605 84 Y HA 0.815 5.357 4.550 -0.013 0.000 0.343 84 Y C -0.813 175.145 175.900 0.097 0.000 1.036 84 Y CA -1.301 56.795 58.100 -0.006 0.000 1.065 84 Y CB 1.516 39.976 38.460 0.000 0.000 1.288 84 Y HN 0.507 nan 8.280 nan 0.000 0.481 85 I N 1.939 122.532 120.570 0.039 0.000 2.686 85 I HA 0.443 4.606 4.170 -0.013 0.000 0.295 85 I C -1.696 174.493 176.117 0.120 0.000 1.114 85 I CA -0.749 60.507 61.300 -0.074 0.000 1.038 85 I CB 2.264 40.187 38.000 -0.128 0.000 1.238 85 I HN 0.936 nan 8.210 nan 0.000 0.420 86 Q N 5.822 125.610 119.800 -0.021 0.000 2.347 86 Q HA 0.549 4.882 4.340 -0.013 0.000 0.271 86 Q C -2.171 173.667 176.000 -0.269 0.000 1.064 86 Q CA -0.526 55.293 55.803 0.026 0.000 0.800 86 Q CB 2.142 30.956 28.738 0.126 0.000 1.304 86 Q HN 0.594 nan 8.270 nan 0.000 0.438 87 F N 0.464 120.473 119.950 0.098 0.000 2.577 87 F HA 0.539 5.058 4.527 -0.013 0.000 0.318 87 F C -0.121 175.726 175.800 0.077 0.000 1.065 87 F CA -0.636 57.429 58.000 0.110 0.000 0.929 87 F CB 2.750 41.833 39.000 0.139 0.000 1.237 87 F HN 0.345 nan 8.300 nan 0.000 0.468 88 T N 1.513 116.234 114.554 0.279 0.000 2.823 88 T HA 0.397 4.740 4.350 -0.013 0.000 0.279 88 T C -1.370 173.448 174.700 0.196 0.000 0.998 88 T CA -0.772 61.439 62.100 0.184 0.000 0.994 88 T CB 1.087 70.052 68.868 0.161 0.000 0.960 88 T HN 0.327 nan 8.240 nan 0.000 0.448 89 D N 1.634 122.108 120.400 0.123 0.000 2.629 89 D HA 0.267 4.899 4.640 -0.013 0.000 0.250 89 D C -0.190 176.161 176.300 0.084 0.000 1.126 89 D CA -0.319 53.738 54.000 0.094 0.000 0.852 89 D CB 2.084 42.903 40.800 0.031 0.000 1.335 89 D HN 0.430 nan 8.370 nan 0.000 0.518 90 S N 1.587 117.335 115.700 0.081 0.000 2.568 90 S HA 0.031 4.494 4.470 -0.013 0.000 0.282 90 S C 1.521 176.095 174.600 -0.045 0.000 1.338 90 S CA -0.095 58.145 58.200 0.067 0.000 1.045 90 S CB 0.505 63.778 63.200 0.121 0.000 0.873 90 S HN 0.384 nan 8.310 nan 0.000 0.516 91 M N 3.402 122.899 119.600 -0.172 0.000 2.619 91 M HA 0.033 4.506 4.480 -0.013 0.000 0.251 91 M C -0.445 175.414 176.300 -0.734 0.000 1.106 91 M CA 0.689 55.746 55.300 -0.406 0.000 1.086 91 M CB -0.113 32.209 32.600 -0.463 0.000 1.465 91 M HN 0.654 nan 8.290 nan 0.000 0.506 92 Y N 0.275 120.448 120.300 -0.210 0.000 2.767 92 Y HA 0.165 4.707 4.550 -0.012 0.000 0.354 92 Y C -0.429 175.422 175.900 -0.082 0.000 1.292 92 Y CA -0.645 57.303 58.100 -0.255 0.000 1.749 92 Y CB -1.239 37.201 38.460 -0.033 0.000 1.841 92 Y HN 0.123 nan 8.280 nan 0.000 0.454 93 F N -1.565 118.404 119.950 0.030 0.000 2.999 93 F HA -0.265 4.253 4.527 -0.014 0.000 0.291 93 F C 1.120 176.932 175.800 0.019 0.000 0.824 93 F CA -0.286 57.728 58.000 0.024 0.000 1.255 93 F CB -1.814 37.213 39.000 0.045 0.000 1.333 93 F HN 0.320 nan 8.300 nan 0.000 0.502 94 A N 0.923 123.802 122.820 0.098 0.000 2.466 94 A HA 0.433 4.745 4.320 -0.013 0.000 0.238 94 A C -0.667 176.959 177.584 0.069 0.000 1.074 94 A CA -0.268 51.812 52.037 0.072 0.000 0.774 94 A CB 0.114 19.135 19.000 0.035 0.000 1.015 94 A HN 0.099 nan 8.150 nan 0.000 0.498 95 P HA 0.007 nan 4.420 nan 0.000 0.215 95 P C 0.605 177.945 177.300 0.067 0.000 1.157 95 P CA 1.816 64.989 63.100 0.122 0.000 0.856 95 P CB 0.069 31.873 31.700 0.173 0.000 0.786 96 A N -0.259 122.520 122.820 -0.069 0.000 2.281 96 A HA 0.595 4.907 4.320 -0.013 0.000 0.329 96 A C -0.020 177.473 177.584 -0.151 0.000 1.122 96 A CA -0.251 51.599 52.037 -0.311 0.000 0.850 96 A CB 0.927 19.736 19.000 -0.319 0.000 1.207 96 A HN -0.039 nan 8.150 nan 0.000 0.495 97 Q N -0.687 118.992 119.800 -0.202 0.000 2.553 97 Q HA 0.336 4.668 4.340 -0.013 0.000 0.293 97 Q C -2.326 173.562 176.000 -0.187 0.000 1.038 97 Q CA -1.645 54.069 55.803 -0.149 0.000 0.777 97 Q CB 1.150 29.808 28.738 -0.133 0.000 1.487 97 Q HN 0.328 nan 8.270 nan 0.000 0.426 98 P HA -0.138 nan 4.420 nan 0.000 0.214 98 P C 0.929 178.009 177.300 -0.367 0.000 1.163 98 P CA 1.710 64.620 63.100 -0.317 0.000 0.883 98 P CB 0.044 31.498 31.700 -0.410 0.000 0.788 99 Y N -1.319 118.889 120.300 -0.154 0.000 2.373 99 Y HA -0.090 4.453 4.550 -0.012 0.000 0.293 99 Y C 2.362 178.158 175.900 -0.173 0.000 1.129 99 Y CA 0.553 58.567 58.100 -0.143 0.000 1.226 99 Y CB -1.339 37.058 38.460 -0.105 0.000 1.000 99 Y HN -0.258 nan 8.280 nan 0.000 0.549 100 V N 0.141 120.003 119.914 -0.086 0.000 2.332 100 V HA -0.332 3.780 4.120 -0.013 0.000 0.248 100 V C 2.284 178.264 176.094 -0.189 0.000 1.055 100 V CA 1.918 64.122 62.300 -0.161 0.000 1.038 100 V CB -0.412 31.260 31.823 -0.252 0.000 0.651 100 V HN 0.356 nan 8.190 nan 0.000 0.450 101 R N -0.343 119.989 120.500 -0.281 0.000 2.073 101 R HA -0.131 4.202 4.340 -0.013 0.000 0.234 101 R C 2.567 178.428 176.300 -0.733 0.000 1.134 101 R CA 1.810 57.612 56.100 -0.496 0.000 0.952 101 R CB -0.551 29.358 30.300 -0.651 0.000 0.850 101 R HN 0.433 nan 8.270 nan 0.000 0.433 102 S N 0.395 115.825 115.700 -0.450 0.000 2.383 102 S HA -0.075 4.388 4.470 -0.013 0.000 0.227 102 S C 1.830 176.395 174.600 -0.059 0.000 1.026 102 S CA 1.018 59.048 58.200 -0.283 0.000 0.981 102 S CB -0.107 63.031 63.200 -0.102 0.000 0.818 102 S HN 0.284 nan 8.310 nan 0.000 0.472 103 R N 1.229 121.722 120.500 -0.012 0.000 2.083 103 R HA -0.052 4.280 4.340 -0.013 0.000 0.237 103 R C 2.566 178.909 176.300 0.072 0.000 1.137 103 R CA 1.424 57.559 56.100 0.058 0.000 0.951 103 R CB -0.503 29.833 30.300 0.059 0.000 0.851 103 R HN 0.405 nan 8.270 nan 0.000 0.434 104 A N 0.290 123.147 122.820 0.061 0.000 1.930 104 A HA -0.151 4.162 4.320 -0.013 0.000 0.217 104 A C 1.730 179.447 177.584 0.221 0.000 1.175 104 A CA 1.045 53.174 52.037 0.154 0.000 0.627 104 A CB -0.545 18.648 19.000 0.323 0.000 0.815 104 A HN 0.262 nan 8.150 nan 0.000 0.443 105 Y N -0.752 119.587 120.300 0.066 0.000 2.181 105 Y HA -0.089 4.454 4.550 -0.012 0.000 0.288 105 Y C 1.964 177.891 175.900 0.044 0.000 1.146 105 Y CA 0.724 58.874 58.100 0.084 0.000 1.164 105 Y CB -0.847 37.729 38.460 0.194 0.000 0.982 105 Y HN 0.194 nan 8.280 nan 0.000 0.515 106 L N -1.772 119.588 121.223 0.229 0.000 2.554 106 L HA -0.054 4.278 4.340 -0.013 0.000 0.226 106 L C 1.969 178.903 176.870 0.108 0.000 1.137 106 L CA 0.703 55.638 54.840 0.159 0.000 0.863 106 L CB -0.600 41.544 42.059 0.141 0.000 0.985 106 L HN 0.220 nan 8.230 nan 0.000 0.451 107 C N -1.404 117.945 119.300 0.082 0.000 2.519 107 C HA 0.035 4.488 4.460 -0.013 0.000 0.281 107 C C 2.726 177.705 174.990 -0.018 0.000 1.331 107 C CA 0.079 59.138 59.018 0.067 0.000 1.725 107 C CB -0.364 27.419 27.740 0.072 0.000 2.079 107 C HN 0.456 nan 8.230 nan 0.000 0.496 108 R N -1.218 119.177 120.500 -0.175 0.000 2.140 108 R HA 0.104 4.437 4.340 -0.013 0.000 0.213 108 R C -0.415 175.663 176.300 -0.371 0.000 1.059 108 R CA 0.816 56.678 56.100 -0.397 0.000 1.000 108 R CB 0.082 29.907 30.300 -0.793 0.000 0.910 108 R HN 0.442 nan 8.270 nan 0.000 0.455 109 Y N 0.375 120.718 120.300 0.072 0.000 2.446 109 Y HA 0.407 4.949 4.550 -0.012 0.000 0.345 109 Y C 0.143 176.063 175.900 0.033 0.000 0.984 109 Y CA -1.460 56.654 58.100 0.023 0.000 1.058 109 Y CB 0.980 39.415 38.460 -0.043 0.000 1.220 109 Y HN -0.281 nan 8.280 nan 0.000 0.455 110 R N 0.304 120.916 120.500 0.187 0.000 2.500 110 R HA 0.475 4.807 4.340 -0.013 0.000 0.275 110 R C 0.596 176.951 176.300 0.091 0.000 1.051 110 R CA -0.045 56.122 56.100 0.113 0.000 1.088 110 R CB 0.541 30.887 30.300 0.076 0.000 1.063 110 R HN 0.990 nan 8.270 nan 0.000 0.511 111 G N 0.370 109.213 108.800 0.072 0.000 2.323 111 G HA2 -0.242 3.711 3.960 -0.013 0.000 0.292 111 G HA3 -0.242 3.711 3.960 -0.013 0.000 0.292 111 G C -0.274 174.660 174.900 0.056 0.000 1.040 111 G CA 0.364 45.495 45.100 0.052 0.000 0.942 111 G HN 0.766 nan 8.290 nan 0.000 0.506 112 A N -0.123 122.748 122.820 0.085 0.000 2.331 112 A HA 0.672 4.984 4.320 -0.013 0.000 0.320 112 A C -0.311 177.336 177.584 0.106 0.000 1.138 112 A CA -0.174 51.925 52.037 0.103 0.000 0.790 112 A CB 1.368 20.472 19.000 0.174 0.000 1.206 112 A HN 0.439 nan 8.150 nan 0.000 0.470 113 D N 2.296 122.753 120.400 0.095 0.000 2.454 113 D HA 0.553 5.185 4.640 -0.013 0.000 0.225 113 D C -0.193 176.179 176.300 0.120 0.000 1.081 113 D CA 0.049 54.103 54.000 0.090 0.000 0.864 113 D CB 1.144 41.982 40.800 0.063 0.000 1.040 113 D HN 0.644 nan 8.370 nan 0.000 0.517 114 A N 2.732 125.634 122.820 0.136 0.000 2.317 114 A HA 0.782 5.095 4.320 -0.013 0.000 0.327 114 A C 0.268 177.894 177.584 0.069 0.000 1.178 114 A CA -0.460 51.666 52.037 0.148 0.000 0.817 114 A CB 1.379 20.486 19.000 0.179 0.000 1.189 114 A HN 0.543 nan 8.150 nan 0.000 0.489 115 G N 0.635 109.456 108.800 0.035 0.000 2.566 115 G HA2 0.570 4.523 3.960 -0.013 0.000 0.311 115 G HA3 0.570 4.523 3.960 -0.013 0.000 0.311 115 G C -0.717 174.135 174.900 -0.080 0.000 1.322 115 G CA -0.340 44.754 45.100 -0.010 0.000 0.969 115 G HN 0.651 nan 8.290 nan 0.000 0.490 116 T N 1.725 116.195 114.554 -0.139 0.000 2.797 116 T HA 0.668 5.010 4.350 -0.013 0.000 0.279 116 T C -0.445 174.089 174.700 -0.277 0.000 0.991 116 T CA -0.177 61.734 62.100 -0.314 0.000 0.979 116 T CB 1.280 69.738 68.868 -0.683 0.000 0.943 116 T HN 0.299 nan 8.240 nan 0.000 0.444 117 L N 1.241 122.296 121.223 -0.281 0.000 2.341 117 L HA 0.518 4.850 4.340 -0.013 0.000 0.254 117 L C 1.622 178.322 176.870 -0.284 0.000 1.040 117 L CA -0.818 53.891 54.840 -0.218 0.000 0.837 117 L CB 1.151 43.131 42.059 -0.132 0.000 1.425 117 L HN 0.648 nan 8.230 nan 0.000 0.414 118 S N -0.682 114.860 115.700 -0.264 0.000 2.383 118 S HA -0.063 4.399 4.470 -0.013 0.000 0.227 118 S C 1.318 175.455 174.600 -0.772 0.000 1.026 118 S CA 1.024 58.965 58.200 -0.432 0.000 0.981 118 S CB -0.615 62.410 63.200 -0.291 0.000 0.818 118 S HN 0.855 nan 8.310 nan 0.000 0.472 119 G N 1.516 110.023 108.800 -0.488 0.000 3.159 119 G HA2 0.482 4.434 3.960 -0.013 0.000 0.232 119 G HA3 0.482 4.434 3.960 -0.013 0.000 0.232 119 G C 0.227 175.060 174.900 -0.112 0.000 1.116 119 G CA -0.654 44.253 45.100 -0.322 0.000 0.767 119 G HN 0.727 nan 8.290 nan 0.000 0.547 120 R N -1.336 119.090 120.500 -0.124 0.000 2.709 120 R HA 0.635 4.968 4.340 -0.013 0.000 0.270 120 R C -2.060 174.197 176.300 -0.071 0.000 1.038 120 R CA -0.973 55.102 56.100 -0.042 0.000 0.872 120 R CB 0.946 31.235 30.300 -0.017 0.000 1.259 120 R HN -0.035 nan 8.270 nan 0.000 0.473 121 Q N 2.288 122.086 119.800 -0.003 0.000 2.284 121 Q HA 0.502 4.834 4.340 -0.013 0.000 0.269 121 Q C -1.804 174.249 176.000 0.088 0.000 1.026 121 Q CA -0.695 55.092 55.803 -0.027 0.000 0.831 121 Q CB 2.639 31.321 28.738 -0.094 0.000 1.322 121 Q HN 0.800 nan 8.270 nan 0.000 0.419 122 I N 4.313 124.934 120.570 0.086 0.000 2.730 122 I HA 0.593 4.755 4.170 -0.013 0.000 0.298 122 I C -1.334 174.920 176.117 0.229 0.000 1.089 122 I CA -1.095 60.303 61.300 0.163 0.000 1.041 122 I CB 1.977 40.026 38.000 0.081 0.000 1.235 122 I HN 0.781 nan 8.210 nan 0.000 0.423 123 I N 6.177 126.912 120.570 0.275 0.000 2.509 123 I HA 0.452 4.614 4.170 -0.013 0.000 0.293 123 I C -1.209 174.994 176.117 0.143 0.000 1.020 123 I CA -0.305 61.130 61.300 0.224 0.000 1.088 123 I CB 1.640 39.751 38.000 0.186 0.000 1.267 123 I HN 0.615 nan 8.210 nan 0.000 0.430 124 E N 5.335 125.598 120.200 0.105 0.000 2.176 124 E HA 0.481 4.823 4.350 -0.013 0.000 0.267 124 E C -1.060 175.555 176.600 0.026 0.000 0.893 124 E CA -0.554 55.888 56.400 0.071 0.000 0.761 124 E CB 2.419 32.159 29.700 0.067 0.000 1.133 124 E HN 0.583 nan 8.360 nan 0.000 0.409 125 T N 0.851 115.395 114.554 -0.017 0.000 2.711 125 T HA 0.234 4.576 4.350 -0.013 0.000 0.302 125 T C -1.160 173.500 174.700 -0.067 0.000 1.373 125 T CA -0.874 61.204 62.100 -0.036 0.000 1.000 125 T CB 1.012 69.850 68.868 -0.050 0.000 1.483 125 T HN 0.261 nan 8.240 nan 0.000 0.499 126 R N 2.097 122.552 120.500 -0.074 0.000 2.585 126 R HA 0.081 4.413 4.340 -0.013 0.000 0.275 126 R C 1.387 177.603 176.300 -0.140 0.000 1.018 126 R CA 0.219 56.254 56.100 -0.108 0.000 1.072 126 R CB 0.165 30.399 30.300 -0.110 0.000 0.953 126 R HN 0.871 nan 8.270 nan 0.000 0.419 127 E N 3.530 123.639 120.200 -0.151 0.000 2.070 127 E HA -0.275 4.068 4.350 -0.013 0.000 0.197 127 E C 1.801 178.308 176.600 -0.155 0.000 1.004 127 E CA 1.867 58.196 56.400 -0.117 0.000 0.805 127 E CB 0.135 29.818 29.700 -0.028 0.000 0.744 127 E HN 0.567 nan 8.360 nan 0.000 0.451 128 R N 0.287 120.546 120.500 -0.402 0.000 2.115 128 R HA -0.119 4.214 4.340 -0.013 0.000 0.230 128 R C 1.481 177.669 176.300 -0.186 0.000 1.111 128 R CA 1.687 57.544 56.100 -0.406 0.000 0.976 128 R CB -0.308 29.517 30.300 -0.791 0.000 0.870 128 R HN 0.184 nan 8.270 nan 0.000 0.445 129 D N 1.403 121.695 120.400 -0.180 0.000 2.144 129 D HA -0.130 4.502 4.640 -0.013 0.000 0.200 129 D C 2.018 178.227 176.300 -0.152 0.000 0.978 129 D CA 0.877 54.793 54.000 -0.139 0.000 0.833 129 D CB -0.117 40.611 40.800 -0.119 0.000 0.961 129 D HN 0.180 nan 8.370 nan 0.000 0.470 130 L N 1.728 122.865 121.223 -0.143 0.000 2.079 130 L HA -0.189 4.143 4.340 -0.013 0.000 0.210 130 L C 1.951 178.742 176.870 -0.132 0.000 1.081 130 L CA 1.755 56.504 54.840 -0.150 0.000 0.752 130 L CB -0.404 41.590 42.059 -0.109 0.000 0.896 130 L HN -0.073 nan 8.230 nan 0.000 0.433 131 E N -0.665 119.491 120.200 -0.074 0.000 2.110 131 E HA -0.220 4.123 4.350 -0.013 0.000 0.193 131 E C 2.109 178.664 176.600 -0.076 0.000 0.988 131 E CA 1.268 57.639 56.400 -0.048 0.000 0.804 131 E CB -0.069 29.648 29.700 0.028 0.000 0.745 131 E HN 0.538 nan 8.360 nan 0.000 0.458 132 K N 0.454 120.801 120.400 -0.088 0.000 2.057 132 K HA -0.085 4.227 4.320 -0.013 0.000 0.206 132 K C 2.177 178.688 176.600 -0.148 0.000 1.050 132 K CA 0.874 57.107 56.287 -0.090 0.000 0.935 132 K CB -0.092 32.362 32.500 -0.077 0.000 0.715 132 K HN 0.122 nan 8.250 nan 0.000 0.439 133 I N 1.138 121.550 120.570 -0.263 0.000 2.163 133 I HA -0.296 3.866 4.170 -0.013 0.000 0.243 133 I C 2.207 178.117 176.117 -0.345 0.000 1.085 133 I CA 1.197 62.221 61.300 -0.460 0.000 1.347 133 I CB -0.231 37.320 38.000 -0.749 0.000 1.044 133 I HN 0.051 nan 8.210 nan 0.000 0.408 134 S N 0.333 115.890 115.700 -0.237 0.000 2.399 134 S HA -0.235 4.227 4.470 -0.013 0.000 0.231 134 S C 1.925 176.466 174.600 -0.099 0.000 1.022 134 S CA 1.461 59.571 58.200 -0.150 0.000 0.983 134 S CB -0.239 62.893 63.200 -0.115 0.000 0.803 134 S HN 0.298 nan 8.310 nan 0.000 0.480 135 K N 1.839 122.186 120.400 -0.088 0.000 2.057 135 K HA -0.123 4.189 4.320 -0.013 0.000 0.207 135 K C 2.050 178.639 176.600 -0.018 0.000 1.049 135 K CA 1.718 57.977 56.287 -0.046 0.000 0.931 135 K CB -0.261 32.219 32.500 -0.033 0.000 0.714 135 K HN 0.439 nan 8.250 nan 0.000 0.440 136 E N 0.045 120.231 120.200 -0.024 0.000 2.106 136 E HA -0.147 4.195 4.350 -0.013 0.000 0.192 136 E C 1.831 178.473 176.600 0.070 0.000 0.984 136 E CA 1.121 57.552 56.400 0.052 0.000 0.806 136 E CB -0.076 29.677 29.700 0.087 0.000 0.750 136 E HN 0.351 nan 8.360 nan 0.000 0.458 137 L N 0.429 121.599 121.223 -0.087 0.000 2.201 137 L HA -0.140 4.193 4.340 -0.013 0.000 0.212 137 L C 2.281 179.092 176.870 -0.098 0.000 1.105 137 L CA 0.629 55.352 54.840 -0.194 0.000 0.775 137 L CB -0.180 41.649 42.059 -0.382 0.000 0.913 137 L HN 0.266 nan 8.230 nan 0.000 0.440 138 L N -1.231 119.961 121.223 -0.051 0.000 2.354 138 L HA -0.020 4.312 4.340 -0.013 0.000 0.212 138 L C 2.228 179.142 176.870 0.073 0.000 1.091 138 L CA 0.562 55.331 54.840 -0.118 0.000 0.828 138 L CB -0.062 41.907 42.059 -0.149 0.000 0.973 138 L HN 0.179 nan 8.230 nan 0.000 0.461 139 E N -0.563 119.694 120.200 0.095 0.000 2.318 139 E HA -0.033 4.309 4.350 -0.013 0.000 0.193 139 E C 0.908 177.609 176.600 0.168 0.000 0.998 139 E CA 0.730 57.204 56.400 0.124 0.000 0.859 139 E CB 0.348 30.097 29.700 0.082 0.000 0.812 139 E HN 0.461 nan 8.360 nan 0.000 0.492 140 T N -1.414 113.269 114.554 0.216 0.000 2.893 140 T HA 0.092 4.435 4.350 -0.013 0.000 0.279 140 T C 1.040 175.910 174.700 0.283 0.000 0.991 140 T CA -0.654 61.585 62.100 0.231 0.000 0.950 140 T CB 1.267 70.296 68.868 0.269 0.000 1.223 140 T HN 0.076 nan 8.240 nan 0.000 0.585 141 E N -0.301 120.030 120.200 0.217 0.000 2.510 141 E HA -0.075 4.268 4.350 -0.013 0.000 0.202 141 E C 0.915 177.724 176.600 0.348 0.000 1.072 141 E CA 0.478 57.001 56.400 0.205 0.000 0.883 141 E CB -0.678 29.064 29.700 0.070 0.000 0.818 141 E HN 0.606 nan 8.360 nan 0.000 0.548 142 F N 0.726 120.897 119.950 0.369 0.000 2.333 142 F HA 0.033 4.553 4.527 -0.012 0.000 0.300 142 F C 0.750 176.617 175.800 0.111 0.000 1.083 142 F CA 0.874 58.985 58.000 0.185 0.000 1.395 142 F CB 0.034 39.063 39.000 0.048 0.000 1.056 142 F HN 0.071 nan 8.300 nan 0.000 0.529 143 F N 0.040 120.096 119.950 0.176 0.000 2.529 143 F HA 0.380 4.899 4.527 -0.013 0.000 0.320 143 F C -0.801 175.073 175.800 0.123 0.000 1.118 143 F CA -1.568 56.491 58.000 0.099 0.000 0.915 143 F CB 1.182 40.234 39.000 0.087 0.000 1.161 143 F HN -0.231 nan 8.300 nan 0.000 0.445 144 D N 6.882 126.970 120.400 -0.520 0.000 2.498 144 D HA 0.464 5.097 4.640 -0.013 0.000 0.247 144 D C -2.257 173.557 176.300 -0.810 0.000 1.070 144 D CA -2.256 51.489 54.000 -0.426 0.000 0.842 144 D CB 2.844 43.543 40.800 -0.168 0.000 1.361 144 D HN 0.225 nan 8.370 nan 0.000 0.484 145 P HA 0.076 nan 4.420 nan 0.000 0.245 145 P C 0.419 177.638 177.300 -0.135 0.000 1.206 145 P CA 0.290 63.188 63.100 -0.337 0.000 0.781 145 P CB 0.594 32.312 31.700 0.030 0.000 0.994 146 A N 0.554 123.309 122.820 -0.109 0.000 1.920 146 A HA 0.093 4.405 4.320 -0.013 0.000 0.209 146 A C 2.140 179.703 177.584 -0.036 0.000 1.229 146 A CA 0.455 52.468 52.037 -0.039 0.000 0.671 146 A CB -0.249 18.730 19.000 -0.036 0.000 0.886 146 A HN -0.075 nan 8.150 nan 0.000 0.461 147 R N 0.651 121.118 120.500 -0.056 0.000 2.317 147 R HA 0.240 4.573 4.340 -0.013 0.000 0.208 147 R C -0.401 175.898 176.300 -0.001 0.000 0.914 147 R CA 0.361 56.465 56.100 0.006 0.000 1.060 147 R CB -0.181 30.143 30.300 0.040 0.000 1.015 147 R HN 0.480 nan 8.270 nan 0.000 0.498 148 S N -0.880 114.773 115.700 -0.078 0.000 2.570 148 S HA 0.800 5.263 4.470 -0.013 0.000 0.286 148 S C -0.137 174.581 174.600 0.197 0.000 1.099 148 S CA -0.842 57.391 58.200 0.054 0.000 0.913 148 S CB 2.822 66.048 63.200 0.044 0.000 1.085 148 S HN 0.226 nan 8.310 nan 0.000 0.480 149 G N 0.278 109.326 108.800 0.413 0.000 2.701 149 G HA2 0.560 4.512 3.960 -0.013 0.000 0.300 149 G HA3 0.560 4.512 3.960 -0.013 0.000 0.300 149 G C -1.207 173.889 174.900 0.327 0.000 1.410 149 G CA -0.708 44.618 45.100 0.377 0.000 1.014 149 G HN 0.686 nan 8.290 nan 0.000 0.509 150 V N 1.612 121.601 119.914 0.125 0.000 2.408 150 V HA 0.568 4.681 4.120 -0.013 0.000 0.267 150 V C 0.170 176.169 176.094 -0.158 0.000 1.047 150 V CA -0.534 61.564 62.300 -0.336 0.000 0.937 150 V CB 0.166 31.729 31.823 -0.434 0.000 0.999 150 V HN 0.714 nan 8.190 nan 0.000 0.472 151 R N 3.197 123.613 120.500 -0.140 0.000 2.531 151 R HA 0.436 4.768 4.340 -0.013 0.000 0.293 151 R C 0.885 177.199 176.300 0.023 0.000 1.124 151 R CA -0.401 55.685 56.100 -0.023 0.000 0.945 151 R CB 1.865 32.182 30.300 0.028 0.000 1.195 151 R HN 0.780 nan 8.270 nan 0.000 0.433 152 G N 2.371 111.220 108.800 0.082 0.000 2.880 152 G HA2 -0.048 3.904 3.960 -0.013 0.000 0.209 152 G HA3 -0.048 3.904 3.960 -0.013 0.000 0.209 152 G C 0.157 175.062 174.900 0.008 0.000 1.157 152 G CA 0.412 45.603 45.100 0.151 0.000 0.779 152 G HN 0.515 nan 8.290 nan 0.000 0.539 153 K N -2.258 118.154 120.400 0.019 0.000 2.615 153 K HA 0.444 4.757 4.320 -0.013 0.000 0.291 153 K C -0.590 176.030 176.600 0.032 0.000 1.017 153 K CA -0.455 55.837 56.287 0.009 0.000 0.882 153 K CB 0.388 32.891 32.500 0.004 0.000 1.522 153 K HN 0.016 nan 8.250 nan 0.000 0.412 154 S N -0.306 115.420 115.700 0.044 0.000 3.436 154 S HA -0.133 4.329 4.470 -0.013 0.000 0.393 154 S C 0.600 175.271 174.600 0.119 0.000 0.914 154 S CA 0.656 58.901 58.200 0.075 0.000 1.317 154 S CB -1.846 61.387 63.200 0.055 0.000 0.920 154 S HN 0.966 nan 8.310 nan 0.000 0.564 155 V N -1.613 118.387 119.914 0.143 0.000 3.590 155 V HA 0.244 4.356 4.120 -0.013 0.000 0.265 155 V C 0.909 177.161 176.094 0.263 0.000 1.239 155 V CA 0.782 63.180 62.300 0.164 0.000 1.117 155 V CB -0.482 31.407 31.823 0.109 0.000 0.818 155 V HN 0.748 nan 8.190 nan 0.000 0.451 156 H N 1.588 120.779 119.070 0.202 0.000 3.190 156 H HA 0.343 4.891 4.556 -0.012 0.000 0.308 156 H C 1.259 176.795 175.328 0.347 0.000 0.972 156 H CA 2.038 58.229 56.048 0.239 0.000 1.349 156 H CB 0.347 30.249 29.762 0.234 0.000 1.267 156 H HN 0.586 nan 8.280 nan 0.000 0.584 157 G N 3.321 112.101 108.800 -0.034 0.000 2.977 157 G HA2 -0.240 3.712 3.960 -0.013 0.000 0.211 157 G HA3 -0.240 3.712 3.960 -0.013 0.000 0.211 157 G C 1.263 176.160 174.900 -0.004 0.000 0.994 157 G CA 0.271 45.409 45.100 0.063 0.000 0.795 157 G HN 0.872 nan 8.290 nan 0.000 0.518 158 H N 1.729 120.780 119.070 -0.032 0.000 2.456 158 H HA 0.024 4.572 4.556 -0.013 0.000 0.296 158 H C 1.980 177.264 175.328 -0.074 0.000 1.079 158 H CA 2.067 58.095 56.048 -0.033 0.000 1.322 158 H CB -0.281 29.455 29.762 -0.043 0.000 1.388 158 H HN 0.623 nan 8.280 nan 0.000 0.538 159 S N -0.074 115.155 115.700 -0.785 0.000 2.539 159 S HA 0.254 4.716 4.470 -0.013 0.000 0.221 159 S C 0.478 174.917 174.600 -0.268 0.000 0.987 159 S CA -0.682 57.146 58.200 -0.620 0.000 0.929 159 S CB 0.056 62.738 63.200 -0.863 0.000 0.832 159 S HN 0.022 nan 8.310 nan 0.000 0.492 160 L N 2.548 123.645 121.223 -0.210 0.000 2.418 160 L HA 0.441 4.774 4.340 -0.013 0.000 0.265 160 L C 0.794 177.697 176.870 0.054 0.000 1.143 160 L CA -0.247 54.518 54.840 -0.124 0.000 0.809 160 L CB 0.417 42.339 42.059 -0.229 0.000 1.124 160 L HN 0.131 nan 8.230 nan 0.000 0.456 161 R N 1.406 121.892 120.500 -0.023 0.000 2.679 161 R HA 0.243 4.575 4.340 -0.013 0.000 0.268 161 R C -0.611 175.625 176.300 -0.107 0.000 1.044 161 R CA -0.268 55.750 56.100 -0.136 0.000 1.105 161 R CB 0.146 30.373 30.300 -0.122 0.000 0.989 161 R HN 0.432 nan 8.270 nan 0.000 0.447 162 L N 1.968 123.060 121.223 -0.219 0.000 2.439 162 L HA 0.110 4.442 4.340 -0.013 0.000 0.261 162 L C 0.633 177.460 176.870 -0.071 0.000 1.153 162 L CA -0.600 54.177 54.840 -0.104 0.000 0.808 162 L CB 0.502 42.474 42.059 -0.146 0.000 1.126 162 L HN 0.727 nan 8.230 nan 0.000 0.460 163 D N 0.001 120.384 120.400 -0.027 0.000 2.414 163 D HA -0.024 4.609 4.640 -0.013 0.000 0.251 163 D C 0.630 176.894 176.300 -0.061 0.000 1.252 163 D CA -0.348 53.640 54.000 -0.020 0.000 0.999 163 D CB 0.502 41.312 40.800 0.015 0.000 1.093 163 D HN 0.343 nan 8.370 nan 0.000 0.515 164 E N -0.670 119.501 120.200 -0.047 0.000 2.338 164 E HA -0.100 4.242 4.350 -0.013 0.000 0.197 164 E C 0.595 177.132 176.600 -0.105 0.000 1.007 164 E CA 0.712 57.077 56.400 -0.059 0.000 0.849 164 E CB -0.135 29.548 29.700 -0.028 0.000 0.774 164 E HN 0.477 nan 8.360 nan 0.000 0.506 165 D N -0.538 119.764 120.400 -0.162 0.000 2.339 165 D HA 0.071 4.703 4.640 -0.013 0.000 0.217 165 D C 1.108 177.171 176.300 -0.396 0.000 1.050 165 D CA 0.711 54.494 54.000 -0.361 0.000 0.856 165 D CB 0.612 41.102 40.800 -0.518 0.000 0.922 165 D HN 0.259 nan 8.370 nan 0.000 0.518 166 G N 1.002 109.673 108.800 -0.215 0.000 2.143 166 G HA2 -0.254 3.698 3.960 -0.013 0.000 0.249 166 G HA3 -0.254 3.698 3.960 -0.013 0.000 0.249 166 G C 0.320 175.148 174.900 -0.120 0.000 0.981 166 G CA -0.104 44.904 45.100 -0.154 0.000 0.665 166 G HN 0.112 nan 8.290 nan 0.000 0.528 167 M N 0.343 119.872 119.600 -0.118 0.000 2.233 167 M HA 0.494 4.967 4.480 -0.013 0.000 0.355 167 M C 0.867 177.175 176.300 0.015 0.000 1.191 167 M CA -0.783 54.490 55.300 -0.045 0.000 1.101 167 M CB 1.271 33.855 32.600 -0.026 0.000 1.592 167 M HN 0.373 nan 8.290 nan 0.000 0.461 168 M N 2.394 122.022 119.600 0.048 0.000 2.252 168 M HA 0.118 4.591 4.480 -0.013 0.000 0.333 168 M C -0.489 175.894 176.300 0.139 0.000 1.111 168 M CA -0.041 55.324 55.300 0.109 0.000 1.140 168 M CB 0.486 33.155 32.600 0.115 0.000 1.538 168 M HN 0.517 nan 8.290 nan 0.000 0.448 169 F N 3.938 123.901 119.950 0.022 0.000 2.595 169 F HA 0.114 4.634 4.527 -0.013 0.000 0.359 169 F C -0.335 175.500 175.800 0.060 0.000 1.147 169 F CA 0.642 58.664 58.000 0.037 0.000 1.341 169 F CB 0.356 39.376 39.000 0.033 0.000 1.104 169 F HN 0.569 nan 8.300 nan 0.000 0.603 170 D N 6.480 126.413 120.400 -0.779 0.000 2.736 170 D HA 0.079 4.712 4.640 -0.013 0.000 0.243 170 D C 0.561 176.318 176.300 -0.905 0.000 1.304 170 D CA -0.463 53.179 54.000 -0.598 0.000 0.934 170 D CB 1.407 42.076 40.800 -0.218 0.000 1.382 170 D HN 0.810 nan 8.370 nan 0.000 0.571 171 M N 3.381 122.541 119.600 -0.734 0.000 2.195 171 M HA -0.104 4.368 4.480 -0.013 0.000 0.260 171 M C 0.480 176.661 176.300 -0.199 0.000 1.066 171 M CA 1.591 56.681 55.300 -0.349 0.000 1.089 171 M CB 0.242 32.874 32.600 0.055 0.000 1.377 171 M HN 0.483 nan 8.290 nan 0.000 0.411 172 L N -0.782 120.352 121.223 -0.148 0.000 2.640 172 L HA 0.207 4.539 4.340 -0.013 0.000 0.230 172 L C 0.282 177.099 176.870 -0.089 0.000 1.123 172 L CA -0.256 54.533 54.840 -0.085 0.000 0.900 172 L CB -0.125 41.908 42.059 -0.044 0.000 1.146 172 L HN 0.239 nan 8.230 nan 0.000 0.484 173 R N 1.001 121.420 120.500 -0.135 0.000 3.251 173 R HA -0.215 4.118 4.340 -0.013 0.000 0.249 173 R C 1.007 177.282 176.300 -0.042 0.000 0.949 173 R CA 0.210 56.256 56.100 -0.090 0.000 0.645 173 R CB -1.309 28.944 30.300 -0.079 0.000 1.065 173 R HN 0.441 nan 8.270 nan 0.000 0.452 174 R N 0.430 120.913 120.500 -0.029 0.000 2.153 174 R HA -0.021 4.311 4.340 -0.013 0.000 0.218 174 R C 0.424 176.739 176.300 0.024 0.000 1.072 174 R CA 1.060 57.157 56.100 -0.005 0.000 0.990 174 R CB 0.208 30.506 30.300 -0.002 0.000 0.889 174 R HN 0.389 nan 8.270 nan 0.000 0.452 175 Q N 0.578 120.401 119.800 0.039 0.000 2.325 175 Q HA 0.349 4.681 4.340 -0.013 0.000 0.270 175 Q C -1.252 174.789 176.000 0.070 0.000 1.020 175 Q CA -0.513 55.337 55.803 0.077 0.000 0.785 175 Q CB 2.427 31.240 28.738 0.124 0.000 1.259 175 Q HN -0.008 nan 8.270 nan 0.000 0.452 176 I N 2.845 123.457 120.570 0.071 0.000 2.362 176 I HA 0.193 4.355 4.170 -0.013 0.000 0.289 176 I C -0.526 175.658 176.117 0.111 0.000 0.994 176 I CA -0.875 60.471 61.300 0.076 0.000 1.158 176 I CB 0.653 38.677 38.000 0.039 0.000 1.315 176 I HN 0.640 nan 8.210 nan 0.000 0.451 177 Y N 7.199 127.508 120.300 0.014 0.000 2.377 177 Y HA 0.163 4.706 4.550 -0.012 0.000 0.330 177 Y C 0.550 176.456 175.900 0.011 0.000 1.108 177 Y CA 0.152 58.261 58.100 0.014 0.000 1.308 177 Y CB 0.510 38.977 38.460 0.012 0.000 1.216 177 Y HN 0.557 nan 8.280 nan 0.000 0.518 178 N N 5.978 124.381 118.700 -0.494 0.000 2.457 178 N HA 0.104 4.836 4.740 -0.013 0.000 0.250 178 N C 0.222 175.447 175.510 -0.473 0.000 0.982 178 N CA -0.166 52.685 53.050 -0.331 0.000 0.941 178 N CB 0.919 39.263 38.487 -0.237 0.000 1.120 178 N HN 0.813 nan 8.380 nan 0.000 0.505 179 K N 1.877 122.185 120.400 -0.154 0.000 2.152 179 K HA -0.123 4.189 4.320 -0.013 0.000 0.206 179 K C 0.222 176.794 176.600 -0.046 0.000 1.048 179 K CA 1.163 57.453 56.287 0.005 0.000 0.933 179 K CB 0.299 32.863 32.500 0.106 0.000 0.721 179 K HN 0.521 nan 8.250 nan 0.000 0.447 180 D N -0.041 120.313 120.400 -0.076 0.000 2.277 180 D HA -0.072 4.561 4.640 -0.013 0.000 0.208 180 D C 1.766 178.018 176.300 -0.080 0.000 0.962 180 D CA 1.393 55.360 54.000 -0.055 0.000 0.865 180 D CB 0.251 41.026 40.800 -0.042 0.000 0.939 180 D HN 0.392 nan 8.370 nan 0.000 0.510 181 T N -4.650 109.814 114.554 -0.150 0.000 2.975 181 T HA 0.331 4.674 4.350 -0.013 0.000 0.261 181 T C 1.668 176.273 174.700 -0.157 0.000 0.984 181 T CA 0.619 62.641 62.100 -0.129 0.000 0.911 181 T CB 0.801 69.598 68.868 -0.119 0.000 1.127 181 T HN 0.089 nan 8.240 nan 0.000 0.514 182 G N 2.185 110.801 108.800 -0.307 0.000 2.180 182 G HA2 -0.284 3.668 3.960 -0.013 0.000 0.263 182 G HA3 -0.284 3.668 3.960 -0.013 0.000 0.263 182 G C 0.078 174.867 174.900 -0.185 0.000 0.989 182 G CA 0.363 45.311 45.100 -0.252 0.000 0.692 182 G HN 0.730 nan 8.290 nan 0.000 0.526 183 R N -1.070 119.274 120.500 -0.261 0.000 2.787 183 R HA 0.657 4.990 4.340 -0.013 0.000 0.271 183 R C -0.347 175.890 176.300 -0.106 0.000 0.993 183 R CA -0.892 55.145 56.100 -0.104 0.000 0.993 183 R CB 2.129 32.392 30.300 -0.062 0.000 1.155 183 R HN 0.057 nan 8.270 nan 0.000 0.486 184 V N 1.745 121.680 119.914 0.034 0.000 2.472 184 V HA 0.271 4.383 4.120 -0.013 0.000 0.290 184 V C -0.141 175.992 176.094 0.065 0.000 1.037 184 V CA -0.516 61.835 62.300 0.084 0.000 0.908 184 V CB 1.629 33.543 31.823 0.152 0.000 0.985 184 V HN 0.711 nan 8.190 nan 0.000 0.454 185 E N 3.064 123.296 120.200 0.053 0.000 2.222 185 E HA 0.457 4.800 4.350 -0.013 0.000 0.267 185 E C -0.871 175.764 176.600 0.057 0.000 0.884 185 E CA -0.849 55.579 56.400 0.046 0.000 0.764 185 E CB 2.506 32.215 29.700 0.015 0.000 1.169 185 E HN 0.637 nan 8.360 nan 0.000 0.413 186 M N 3.832 123.466 119.600 0.057 0.000 2.143 186 M HA 0.062 4.534 4.480 -0.013 0.000 0.348 186 M C 0.261 176.569 176.300 0.014 0.000 1.375 186 M CA -0.030 55.297 55.300 0.044 0.000 1.124 186 M CB 0.616 33.239 32.600 0.039 0.000 1.669 186 M HN 0.490 nan 8.290 nan 0.000 0.469 187 V N 1.198 121.117 119.914 0.008 0.000 3.605 187 V HA 0.442 4.554 4.120 -0.013 0.000 0.284 187 V C 0.230 176.315 176.094 -0.014 0.000 1.386 187 V CA 0.266 62.564 62.300 -0.004 0.000 1.053 187 V CB -0.459 31.363 31.823 -0.002 0.000 0.857 187 V HN 0.766 nan 8.190 nan 0.000 0.436 188 K N 1.769 122.158 120.400 -0.018 0.000 2.444 188 K HA 0.482 4.794 4.320 -0.013 0.000 0.252 188 K C -0.637 175.936 176.600 -0.045 0.000 0.993 188 K CA -0.637 55.632 56.287 -0.030 0.000 0.847 188 K CB 1.693 34.178 32.500 -0.026 0.000 1.340 188 K HN 0.383 nan 8.250 nan 0.000 0.446 189 N N 0.031 118.695 118.700 -0.061 0.000 2.327 189 N HA -0.077 4.655 4.740 -0.013 0.000 0.257 189 N C 0.644 176.101 175.510 -0.089 0.000 1.281 189 N CA -0.066 52.927 53.050 -0.096 0.000 0.942 189 N CB 0.197 38.610 38.487 -0.123 0.000 1.199 189 N HN 0.667 nan 8.380 nan 0.000 0.532 190 Q N -1.599 118.121 119.800 -0.133 0.000 2.364 190 Q HA -0.025 4.308 4.340 -0.013 0.000 0.207 190 Q C 0.930 176.915 176.000 -0.026 0.000 0.970 190 Q CA 0.869 56.609 55.803 -0.104 0.000 0.888 190 Q CB -0.248 28.386 28.738 -0.173 0.000 0.951 190 Q HN 0.590 nan 8.270 nan 0.000 0.469 191 I N 0.470 121.031 120.570 -0.015 0.000 3.684 191 I HA 0.226 4.389 4.170 -0.013 0.000 0.304 191 I C 1.004 177.123 176.117 0.003 0.000 1.278 191 I CA 1.108 62.424 61.300 0.027 0.000 1.272 191 I CB 0.290 38.324 38.000 0.058 0.000 1.029 191 I HN 0.470 nan 8.210 nan 0.000 0.458 192 G N 0.155 108.944 108.800 -0.017 0.000 2.163 192 G HA2 -0.200 3.753 3.960 -0.013 0.000 0.213 192 G HA3 -0.200 3.753 3.960 -0.013 0.000 0.213 192 G C -0.094 174.794 174.900 -0.020 0.000 0.991 192 G CA -0.010 45.079 45.100 -0.018 0.000 0.653 192 G HN 0.340 nan 8.290 nan 0.000 0.518 193 D N 1.526 121.911 120.400 -0.025 0.000 2.302 193 D HA 0.390 5.022 4.640 -0.013 0.000 0.248 193 D C 0.721 177.003 176.300 -0.030 0.000 1.094 193 D CA 0.009 53.993 54.000 -0.025 0.000 0.897 193 D CB 0.788 41.572 40.800 -0.026 0.000 1.200 193 D HN 0.453 nan 8.370 nan 0.000 0.429 194 E N 1.215 121.400 120.200 -0.024 0.000 2.360 194 E HA 0.156 4.498 4.350 -0.013 0.000 0.269 194 E C 0.015 176.598 176.600 -0.028 0.000 1.022 194 E CA -0.209 56.177 56.400 -0.024 0.000 0.887 194 E CB 1.114 30.803 29.700 -0.018 0.000 0.990 194 E HN 0.267 nan 8.360 nan 0.000 0.426 195 L N 3.075 124.281 121.223 -0.029 0.000 2.375 195 L HA 0.005 4.337 4.340 -0.013 0.000 0.271 195 L C 1.591 178.445 176.870 -0.026 0.000 1.107 195 L CA -0.587 54.234 54.840 -0.033 0.000 0.806 195 L CB 0.640 42.679 42.059 -0.033 0.000 1.146 195 L HN 0.642 nan 8.230 nan 0.000 0.447 196 D N 1.062 121.445 120.400 -0.028 0.000 2.123 196 D HA -0.169 4.463 4.640 -0.013 0.000 0.196 196 D C 0.034 176.322 176.300 -0.020 0.000 0.992 196 D CA 1.421 55.407 54.000 -0.023 0.000 0.833 196 D CB 0.091 40.876 40.800 -0.025 0.000 0.954 196 D HN 0.572 nan 8.370 nan 0.000 0.455 197 E N 0.095 120.282 120.200 -0.022 0.000 2.308 197 E HA 0.381 4.723 4.350 -0.013 0.000 0.275 197 E C -2.631 173.959 176.600 -0.018 0.000 0.890 197 E CA -2.168 54.221 56.400 -0.018 0.000 0.754 197 E CB 2.785 32.474 29.700 -0.018 0.000 1.207 197 E HN 0.038 nan 8.360 nan 0.000 0.426 198 P HA 0.069 nan 4.420 nan 0.000 0.272 198 P C -0.571 176.725 177.300 -0.006 0.000 1.230 198 P CA -0.348 62.746 63.100 -0.009 0.000 0.788 198 P CB 0.692 32.389 31.700 -0.005 0.000 0.949 199 V N 1.879 121.793 119.914 0.000 0.000 2.370 199 V HA 0.150 4.262 4.120 -0.013 0.000 0.283 199 V C 0.403 176.512 176.094 0.025 0.000 1.023 199 V CA -0.438 61.865 62.300 0.006 0.000 0.857 199 V CB 0.901 32.723 31.823 -0.002 0.000 0.985 199 V HN 0.563 nan 8.190 nan 0.000 0.443 200 D N 3.760 124.175 120.400 0.025 0.000 2.390 200 D HA 0.213 4.846 4.640 -0.013 0.000 0.249 200 D C 0.595 176.937 176.300 0.069 0.000 1.144 200 D CA 0.105 54.128 54.000 0.038 0.000 0.880 200 D CB 0.851 41.666 40.800 0.025 0.000 1.182 200 D HN 0.490 nan 8.370 nan 0.000 0.451 201 L N 3.420 124.704 121.223 0.102 0.000 2.857 201 L HA 0.402 4.734 4.340 -0.013 0.000 0.249 201 L C 1.157 178.118 176.870 0.152 0.000 1.172 201 L CA -0.016 54.925 54.840 0.168 0.000 0.980 201 L CB -0.537 41.683 42.059 0.269 0.000 1.299 201 L HN 0.784 nan 8.230 nan 0.000 0.535 202 G N 0.976 109.835 108.800 0.099 0.000 2.728 202 G HA2 -0.195 3.757 3.960 -0.013 0.000 0.294 202 G HA3 -0.195 3.757 3.960 -0.013 0.000 0.294 202 G C -0.579 174.369 174.900 0.080 0.000 1.342 202 G CA -0.760 44.389 45.100 0.082 0.000 0.866 202 G HN 0.250 nan 8.290 nan 0.000 0.534 203 E N 1.092 121.335 120.200 0.072 0.000 2.301 203 E HA 0.446 4.788 4.350 -0.013 0.000 0.275 203 E C -2.133 174.519 176.600 0.086 0.000 1.030 203 E CA -1.381 55.070 56.400 0.086 0.000 0.852 203 E CB 0.765 30.509 29.700 0.074 0.000 1.060 203 E HN 0.346 nan 8.360 nan 0.000 0.401 204 P HA -0.069 nan 4.420 nan 0.000 0.265 204 P C -0.577 176.747 177.300 0.041 0.000 1.187 204 P CA 0.254 63.388 63.100 0.057 0.000 0.766 204 P CB 0.406 32.139 31.700 0.054 0.000 0.820 205 L N 2.780 124.016 121.223 0.021 0.000 2.485 205 L HA 0.048 4.380 4.340 -0.013 0.000 0.275 205 L C 1.170 178.049 176.870 0.015 0.000 1.207 205 L CA -0.164 54.688 54.840 0.020 0.000 0.855 205 L CB -0.132 41.937 42.059 0.018 0.000 1.114 205 L HN 0.498 nan 8.230 nan 0.000 0.485 206 D N 0.647 121.054 120.400 0.011 0.000 2.384 206 D HA -0.036 4.597 4.640 -0.013 0.000 0.244 206 D C 0.766 177.058 176.300 -0.013 0.000 1.251 206 D CA -0.475 53.526 54.000 0.001 0.000 0.961 206 D CB 0.548 41.349 40.800 0.000 0.000 1.116 206 D HN 0.598 nan 8.370 nan 0.000 0.484 207 E N -0.544 119.641 120.200 -0.025 0.000 2.077 207 E HA -0.282 4.060 4.350 -0.013 0.000 0.193 207 E C 1.737 178.288 176.600 -0.080 0.000 0.989 207 E CA 1.481 57.849 56.400 -0.053 0.000 0.800 207 E CB 0.004 29.668 29.700 -0.060 0.000 0.746 207 E HN 0.705 nan 8.360 nan 0.000 0.452 208 E N -0.529 119.635 120.200 -0.060 0.000 2.106 208 E HA -0.150 4.193 4.350 -0.013 0.000 0.192 208 E C 1.871 178.439 176.600 -0.053 0.000 0.984 208 E CA 1.672 58.034 56.400 -0.064 0.000 0.806 208 E CB -0.278 29.396 29.700 -0.043 0.000 0.750 208 E HN 0.070 nan 8.360 nan 0.000 0.458 209 T N 1.418 115.953 114.554 -0.032 0.000 2.857 209 T HA -0.010 4.333 4.350 -0.013 0.000 0.266 209 T C 1.882 176.572 174.700 -0.016 0.000 1.048 209 T CA 0.962 63.050 62.100 -0.019 0.000 1.139 209 T CB -0.155 68.711 68.868 -0.004 0.000 0.874 209 T HN 0.102 nan 8.240 nan 0.000 0.455 210 L N 0.340 121.552 121.223 -0.018 0.000 2.046 210 L HA -0.067 4.266 4.340 -0.013 0.000 0.208 210 L C 2.642 179.498 176.870 -0.022 0.000 1.077 210 L CA 0.873 55.720 54.840 0.010 0.000 0.747 210 L CB -0.482 41.599 42.059 0.037 0.000 0.896 210 L HN 0.236 nan 8.230 nan 0.000 0.432 211 M N -0.664 118.867 119.600 -0.115 0.000 2.229 211 M HA -0.160 4.312 4.480 -0.013 0.000 0.264 211 M C 2.064 178.322 176.300 -0.071 0.000 1.063 211 M CA 1.457 56.662 55.300 -0.159 0.000 1.114 211 M CB -1.011 31.451 32.600 -0.230 0.000 1.387 211 M HN 0.269 nan 8.290 nan 0.000 0.420 212 E N 0.162 120.331 120.200 -0.052 0.000 2.110 212 E HA -0.169 4.174 4.350 -0.013 0.000 0.193 212 E C 1.694 178.273 176.600 -0.035 0.000 0.988 212 E CA 1.002 57.379 56.400 -0.038 0.000 0.804 212 E CB -0.005 29.676 29.700 -0.031 0.000 0.745 212 E HN 0.513 nan 8.360 nan 0.000 0.458 213 K N 0.128 120.517 120.400 -0.018 0.000 2.353 213 K HA 0.082 4.394 4.320 -0.013 0.000 0.195 213 K C 0.751 177.369 176.600 0.029 0.000 1.031 213 K CA 0.011 56.289 56.287 -0.016 0.000 1.079 213 K CB 0.749 33.253 32.500 0.007 0.000 0.857 213 K HN -0.073 nan 8.250 nan 0.000 0.535 214 T N 0.955 115.537 114.554 0.048 0.000 2.898 214 T HA 0.037 4.379 4.350 -0.013 0.000 0.301 214 T C 1.011 175.723 174.700 0.020 0.000 1.049 214 T CA 0.083 62.237 62.100 0.090 0.000 1.095 214 T CB 0.929 69.917 68.868 0.200 0.000 0.976 214 T HN 0.282 nan 8.240 nan 0.000 0.539 215 T N 2.476 117.024 114.554 -0.011 0.000 3.132 215 T HA 0.361 4.703 4.350 -0.013 0.000 0.274 215 T C 0.477 175.064 174.700 -0.188 0.000 1.011 215 T CA -0.418 61.609 62.100 -0.122 0.000 0.899 215 T CB -0.337 68.476 68.868 -0.091 0.000 1.089 215 T HN 0.543 nan 8.240 nan 0.000 0.543 216 I N 1.748 122.246 120.570 -0.119 0.000 2.385 216 I HA 0.480 4.643 4.170 -0.013 0.000 0.294 216 I C -0.997 175.081 176.117 -0.066 0.000 0.988 216 I CA -1.575 59.655 61.300 -0.116 0.000 1.265 216 I CB 1.195 39.115 38.000 -0.133 0.000 1.388 216 I HN 0.127 nan 8.210 nan 0.000 0.480 217 Y N 6.981 127.280 120.300 -0.003 0.000 2.316 217 Y HA 0.513 5.058 4.550 -0.009 0.000 0.331 217 Y C 0.147 176.065 175.900 0.029 0.000 1.083 217 Y CA -0.155 57.981 58.100 0.060 0.000 1.206 217 Y CB 0.759 39.283 38.460 0.108 0.000 1.195 217 Y HN 0.432 nan 8.280 nan 0.000 0.497 218 R N 0.761 121.407 120.500 0.243 0.000 2.739 218 R HA 0.298 4.631 4.340 -0.013 0.000 0.271 218 R C 0.147 176.555 176.300 0.178 0.000 1.010 218 R CA -0.838 55.344 56.100 0.136 0.000 0.897 218 R CB 1.884 32.194 30.300 0.016 0.000 1.236 218 R HN 0.537 nan 8.270 nan 0.000 0.466 219 V N 1.271 121.261 119.914 0.127 0.000 2.594 219 V HA -0.191 3.921 4.120 -0.013 0.000 0.253 219 V C 0.814 176.995 176.094 0.144 0.000 1.069 219 V CA 2.622 64.992 62.300 0.117 0.000 1.082 219 V CB -0.301 31.569 31.823 0.079 0.000 0.680 219 V HN 0.851 nan 8.190 nan 0.000 0.469 220 D N -1.422 119.099 120.400 0.202 0.000 2.340 220 D HA 0.227 4.859 4.640 -0.013 0.000 0.217 220 D C 0.955 177.414 176.300 0.264 0.000 1.081 220 D CA 0.841 54.974 54.000 0.223 0.000 0.842 220 D CB 0.299 41.249 40.800 0.250 0.000 0.934 220 D HN 0.448 nan 8.370 nan 0.000 0.511 221 G N -0.152 108.838 108.800 0.317 0.000 3.267 221 G HA2 0.292 4.244 3.960 -0.013 0.000 0.200 221 G HA3 0.292 4.244 3.960 -0.013 0.000 0.200 221 G C -0.719 174.293 174.900 0.186 0.000 1.603 221 G CA -0.620 44.632 45.100 0.254 0.000 0.753 221 G HN 0.088 nan 8.290 nan 0.000 0.755 222 E N 0.736 121.072 120.200 0.226 0.000 2.134 222 E HA 0.555 4.898 4.350 -0.013 0.000 0.278 222 E C -0.360 176.438 176.600 0.331 0.000 0.959 222 E CA -0.557 55.986 56.400 0.239 0.000 0.783 222 E CB 1.874 31.720 29.700 0.244 0.000 1.095 222 E HN 0.512 nan 8.360 nan 0.000 0.399 223 A N 2.766 125.722 122.820 0.227 0.000 2.363 223 A HA 0.032 4.344 4.320 -0.013 0.000 0.270 223 A C 0.295 177.932 177.584 0.088 0.000 1.121 223 A CA -0.237 51.904 52.037 0.173 0.000 0.800 223 A CB 0.165 19.220 19.000 0.091 0.000 1.052 223 A HN 0.859 nan 8.150 nan 0.000 0.493 224 Y N 2.919 123.066 120.300 -0.254 0.000 2.224 224 Y HA -0.258 4.289 4.550 -0.005 0.000 0.289 224 Y C 2.431 178.122 175.900 -0.347 0.000 1.146 224 Y CA 2.495 60.156 58.100 -0.732 0.000 1.182 224 Y CB -0.123 37.935 38.460 -0.671 0.000 0.983 224 Y HN 0.821 nan 8.280 nan 0.000 0.524 225 R N -0.627 119.732 120.500 -0.235 0.000 2.193 225 R HA -0.120 4.212 4.340 -0.013 0.000 0.229 225 R C 0.890 177.065 176.300 -0.208 0.000 1.110 225 R CA 1.728 57.669 56.100 -0.265 0.000 0.988 225 R CB -0.520 29.704 30.300 -0.127 0.000 0.871 225 R HN 0.249 nan 8.270 nan 0.000 0.458 226 D N 0.678 121.000 120.400 -0.130 0.000 2.354 226 D HA -0.036 4.596 4.640 -0.013 0.000 0.209 226 D C -0.212 176.047 176.300 -0.068 0.000 1.015 226 D CA 0.587 54.546 54.000 -0.069 0.000 0.867 226 D CB -0.035 40.762 40.800 -0.004 0.000 0.933 226 D HN 0.157 nan 8.370 nan 0.000 0.520 227 D N 1.108 121.436 120.400 -0.119 0.000 2.619 227 D HA -0.008 4.624 4.640 -0.013 0.000 0.224 227 D C 1.752 177.963 176.300 -0.148 0.000 1.133 227 D CA -0.207 53.759 54.000 -0.056 0.000 1.017 227 D CB 0.405 41.255 40.800 0.084 0.000 1.077 227 D HN -0.097 nan 8.370 nan 0.000 0.503 228 V N 0.379 120.222 119.914 -0.120 0.000 2.594 228 V HA -0.157 3.956 4.120 -0.013 0.000 0.253 228 V C 1.664 177.688 176.094 -0.118 0.000 1.069 228 V CA 1.214 63.428 62.300 -0.143 0.000 1.082 228 V CB -0.469 31.298 31.823 -0.094 0.000 0.680 228 V HN 0.249 nan 8.190 nan 0.000 0.469 229 E N 1.265 121.423 120.200 -0.071 0.000 2.107 229 E HA -0.008 4.334 4.350 -0.013 0.000 0.191 229 E C 2.414 178.970 176.600 -0.073 0.000 0.982 229 E CA 1.164 57.529 56.400 -0.058 0.000 0.809 229 E CB -0.324 29.359 29.700 -0.028 0.000 0.756 229 E HN 0.721 nan 8.360 nan 0.000 0.459 230 A N 1.100 123.887 122.820 -0.055 0.000 1.902 230 A HA -0.131 4.181 4.320 -0.013 0.000 0.217 230 A C 2.502 180.047 177.584 -0.065 0.000 1.181 230 A CA 1.035 53.057 52.037 -0.025 0.000 0.623 230 A CB -0.633 18.482 19.000 0.191 0.000 0.818 230 A HN 0.101 nan 8.150 nan 0.000 0.443 231 V N 0.195 119.957 119.914 -0.253 0.000 2.343 231 V HA -0.293 3.819 4.120 -0.013 0.000 0.247 231 V C 2.544 178.557 176.094 -0.135 0.000 1.051 231 V CA 2.376 64.487 62.300 -0.315 0.000 1.036 231 V CB -0.745 30.790 31.823 -0.480 0.000 0.654 231 V HN 0.807 nan 8.190 nan 0.000 0.451 232 E N 0.040 120.172 120.200 -0.113 0.000 2.077 232 E HA -0.225 4.117 4.350 -0.013 0.000 0.193 232 E C 2.245 178.816 176.600 -0.047 0.000 0.989 232 E CA 1.575 57.933 56.400 -0.070 0.000 0.800 232 E CB -0.048 29.614 29.700 -0.063 0.000 0.746 232 E HN 0.450 nan 8.360 nan 0.000 0.452 233 I N 1.389 121.926 120.570 -0.054 0.000 2.226 233 I HA -0.280 3.882 4.170 -0.013 0.000 0.245 233 I C 2.580 178.690 176.117 -0.012 0.000 1.100 233 I CA 1.160 62.431 61.300 -0.047 0.000 1.374 233 I CB -1.139 36.803 38.000 -0.096 0.000 1.057 233 I HN 0.424 nan 8.210 nan 0.000 0.413 234 M N 0.863 120.471 119.600 0.013 0.000 2.080 234 M HA -0.252 4.221 4.480 -0.013 0.000 0.260 234 M C 2.202 178.537 176.300 0.058 0.000 1.068 234 M CA 1.905 57.242 55.300 0.061 0.000 1.109 234 M CB -0.596 32.088 32.600 0.140 0.000 1.342 234 M HN 0.316 nan 8.290 nan 0.000 0.405 235 Q N -0.720 119.100 119.800 0.032 0.000 2.119 235 Q HA -0.197 4.136 4.340 -0.013 0.000 0.201 235 Q C 2.180 178.224 176.000 0.074 0.000 0.972 235 Q CA 1.569 57.401 55.803 0.048 0.000 0.847 235 Q CB -0.291 28.449 28.738 0.002 0.000 0.903 235 Q HN 0.557 nan 8.270 nan 0.000 0.433 236 R N 0.803 121.323 120.500 0.035 0.000 2.080 236 R HA -0.165 4.168 4.340 -0.013 0.000 0.236 236 R C 2.135 178.457 176.300 0.036 0.000 1.137 236 R CA 1.343 57.458 56.100 0.026 0.000 0.943 236 R CB -0.152 30.149 30.300 0.002 0.000 0.846 236 R HN 0.180 nan 8.270 nan 0.000 0.431 237 I N 0.751 121.345 120.570 0.040 0.000 2.208 237 I HA -0.277 3.886 4.170 -0.013 0.000 0.245 237 I C 2.366 178.514 176.117 0.052 0.000 1.097 237 I CA 1.758 63.080 61.300 0.037 0.000 1.363 237 I CB -1.455 36.566 38.000 0.036 0.000 1.051 237 I HN 0.405 nan 8.210 nan 0.000 0.413 238 H N 1.031 120.102 119.070 0.001 0.000 2.319 238 H HA -0.137 4.411 4.556 -0.013 0.000 0.297 238 H C 2.194 177.524 175.328 0.004 0.000 1.097 238 H CA 2.237 58.287 56.048 0.003 0.000 1.285 238 H CB -0.126 29.638 29.762 0.002 0.000 1.368 238 H HN 0.039 nan 8.280 nan 0.000 0.495 239 V N 0.412 120.319 119.914 -0.010 0.000 2.358 239 V HA -0.207 3.906 4.120 -0.013 0.000 0.246 239 V C 2.664 178.717 176.094 -0.069 0.000 1.047 239 V CA 1.738 64.004 62.300 -0.055 0.000 1.035 239 V CB -0.523 31.314 31.823 0.023 0.000 0.658 239 V HN 0.402 nan 8.190 nan 0.000 0.452 240 L N -0.670 120.531 121.223 -0.036 0.000 2.093 240 L HA -0.133 4.200 4.340 -0.013 0.000 0.208 240 L C 2.745 179.592 176.870 -0.039 0.000 1.085 240 L CA 1.499 56.324 54.840 -0.026 0.000 0.755 240 L CB -0.583 41.469 42.059 -0.012 0.000 0.904 240 L HN 0.222 nan 8.230 nan 0.000 0.435 241 R N -0.482 119.981 120.500 -0.061 0.000 2.092 241 R HA -0.095 4.237 4.340 -0.013 0.000 0.231 241 R C 2.539 178.788 176.300 -0.084 0.000 1.119 241 R CA 1.425 57.488 56.100 -0.062 0.000 0.970 241 R CB -0.290 29.971 30.300 -0.066 0.000 0.864 241 R HN 0.262 nan 8.270 nan 0.000 0.440 242 S N 1.089 116.694 115.700 -0.158 0.000 2.359 242 S HA -0.206 4.256 4.470 -0.013 0.000 0.224 242 S C 1.895 176.484 174.600 -0.019 0.000 1.035 242 S CA 1.297 59.412 58.200 -0.142 0.000 1.018 242 S CB -0.164 62.892 63.200 -0.240 0.000 0.876 242 S HN 0.382 nan 8.310 nan 0.000 0.448 243 Q N 0.226 120.025 119.800 -0.002 0.000 2.079 243 Q HA -0.028 4.305 4.340 -0.013 0.000 0.200 243 Q C 2.553 178.606 176.000 0.087 0.000 0.974 243 Q CA 1.219 57.069 55.803 0.077 0.000 0.840 243 Q CB -0.509 28.256 28.738 0.046 0.000 0.898 243 Q HN 0.630 nan 8.270 nan 0.000 0.430 244 G N 0.206 109.024 108.800 0.029 0.000 2.432 244 G HA2 -0.204 3.749 3.960 -0.013 0.000 0.219 244 G HA3 -0.204 3.749 3.960 -0.013 0.000 0.219 244 G C 1.297 176.208 174.900 0.019 0.000 1.135 244 G CA 0.776 45.884 45.100 0.013 0.000 0.767 244 G HN 0.473 nan 8.290 nan 0.000 0.550 245 G N -0.110 108.712 108.800 0.038 0.000 2.484 245 G HA2 -0.036 3.917 3.960 -0.013 0.000 0.218 245 G HA3 -0.036 3.917 3.960 -0.013 0.000 0.218 245 G C 1.453 176.415 174.900 0.104 0.000 1.130 245 G CA 0.755 45.884 45.100 0.049 0.000 0.784 245 G HN 0.361 nan 8.290 nan 0.000 0.543 246 F N 2.753 122.686 119.950 -0.028 0.000 2.147 246 F HA 0.087 4.607 4.527 -0.012 0.000 0.291 246 F C 1.505 177.295 175.800 -0.017 0.000 1.093 246 F CA 1.408 59.395 58.000 -0.022 0.000 1.263 246 F CB 0.231 39.217 39.000 -0.024 0.000 1.036 246 F HN 0.295 nan 8.300 nan 0.000 0.481 247 N N -0.354 118.160 118.700 -0.309 0.000 2.162 247 N HA 0.136 4.868 4.740 -0.013 0.000 0.232 247 N C -0.342 175.045 175.510 -0.205 0.000 1.361 247 N CA 0.180 52.953 53.050 -0.461 0.000 0.786 247 N CB -0.315 37.666 38.487 -0.843 0.000 1.290 247 N HN 0.356 nan 8.380 nan 0.000 0.505 248 L N 0.000 121.164 121.223 -0.099 0.000 2.949 248 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 248 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 248 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502