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 3eq1_1_A DATA FIRST_RESID 19 DATA SEQUENCE RVIRVGTRKS QLARIQTDSV VATLKASYPG LQFEIIAXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXFT KELEHALEKN EVDLVVHSLK DLPTVLPPGF TIGAICKREN DATA SEQUENCE PHDAVVFHPK FVGKTLETLP EKSVVGTSSL RRAAQLQRKF PHLEFRSIQG DATA SEQUENCE NLNTRLRKLD EQQEFSAIIL ATAGLQRMGW HNRVGQILHP EECMYAVGQG DATA SEQUENCE ALGVEVRAKD QDILDLVGVL HDPETLLRCI AERAFLRHLE GGCSVPVAVH DATA SEQUENCE TAMKDGQLYL TGGVWSLDGS DSIQETMQAT IHVPXQHEXX XXDDPQLVGI DATA SEQUENCE TARNIPRGPQ LAAQNLGISL ANLLLSKGAK NILDVARQ 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.235 176.300 -0.108 0.000 0.893 19 R CA 0.000 56.054 56.100 -0.076 0.000 0.921 19 R CB 0.000 30.255 30.300 -0.075 0.000 0.687 20 V N 4.538 124.392 119.914 -0.100 0.000 2.686 20 V HA 0.334 4.452 4.120 -0.003 0.000 0.295 20 V C 0.440 176.449 176.094 -0.142 0.000 1.055 20 V CA -0.475 61.742 62.300 -0.137 0.000 1.050 20 V CB 0.826 32.593 31.823 -0.093 0.000 0.984 20 V HN 0.489 nan 8.190 nan 0.000 0.482 21 I N 7.420 127.844 120.570 -0.243 0.000 2.389 21 I HA 0.286 4.454 4.170 -0.003 0.000 0.295 21 I C 0.783 176.897 176.117 -0.006 0.000 1.117 21 I CA 0.474 61.667 61.300 -0.178 0.000 1.317 21 I CB -0.354 37.405 38.000 -0.401 0.000 1.431 21 I HN 0.606 nan 8.210 nan 0.000 0.521 22 R N 4.605 125.114 120.500 0.016 0.000 2.298 22 R HA 0.485 4.823 4.340 -0.003 0.000 0.310 22 R C -0.654 175.688 176.300 0.069 0.000 1.068 22 R CA -0.402 55.725 56.100 0.046 0.000 0.957 22 R CB 1.359 31.673 30.300 0.023 0.000 1.003 22 R HN 0.335 nan 8.270 nan 0.000 0.454 23 V N 3.053 123.014 119.914 0.079 0.000 2.326 23 V HA 0.322 4.440 4.120 -0.003 0.000 0.281 23 V C 0.593 176.693 176.094 0.010 0.000 1.015 23 V CA -0.857 61.476 62.300 0.056 0.000 0.823 23 V CB 1.568 33.434 31.823 0.072 0.000 1.009 23 V HN 0.948 nan 8.190 nan 0.000 0.436 24 G N 2.491 111.283 108.800 -0.012 0.000 2.403 24 G HA2 0.521 4.479 3.960 -0.003 0.000 0.259 24 G HA3 0.521 4.479 3.960 -0.003 0.000 0.259 24 G C -0.234 174.619 174.900 -0.079 0.000 1.244 24 G CA 0.010 45.088 45.100 -0.037 0.000 0.849 24 G HN 0.662 nan 8.290 nan 0.000 0.532 25 T N 0.805 115.312 114.554 -0.078 0.000 2.889 25 T HA 0.470 4.818 4.350 -0.003 0.000 0.315 25 T C 0.155 174.800 174.700 -0.092 0.000 1.291 25 T CA -0.764 61.274 62.100 -0.102 0.000 1.028 25 T CB 1.067 69.887 68.868 -0.080 0.000 1.235 25 T HN 0.631 nan 8.240 nan 0.000 0.491 26 R N 1.878 122.311 120.500 -0.112 0.000 2.774 26 R HA 0.309 4.647 4.340 -0.003 0.000 0.269 26 R C 1.689 177.963 176.300 -0.043 0.000 1.068 26 R CA -0.620 55.423 56.100 -0.095 0.000 1.180 26 R CB 0.486 30.713 30.300 -0.122 0.000 1.077 26 R HN 0.558 nan 8.270 nan 0.000 0.513 27 K N 0.242 120.635 120.400 -0.011 0.000 2.228 27 K HA -0.024 4.294 4.320 -0.003 0.000 0.202 27 K C 0.489 177.101 176.600 0.020 0.000 1.051 27 K CA 0.539 56.832 56.287 0.010 0.000 0.960 27 K CB -0.174 32.344 32.500 0.029 0.000 0.743 27 K HN 0.583 nan 8.250 nan 0.000 0.458 28 S N 2.543 118.263 115.700 0.033 0.000 2.563 28 S HA -0.062 4.406 4.470 -0.003 0.000 0.284 28 S C 1.426 176.041 174.600 0.025 0.000 1.331 28 S CA -0.393 57.833 58.200 0.043 0.000 1.047 28 S CB 0.861 64.100 63.200 0.065 0.000 0.859 28 S HN 0.358 nan 8.310 nan 0.000 0.514 29 Q N 1.637 121.456 119.800 0.032 0.000 2.061 29 Q HA -0.194 4.144 4.340 -0.003 0.000 0.204 29 Q C 1.950 177.959 176.000 0.015 0.000 0.984 29 Q CA 1.333 57.150 55.803 0.022 0.000 0.846 29 Q CB -0.936 27.823 28.738 0.034 0.000 0.902 29 Q HN 0.705 nan 8.270 nan 0.000 0.421 30 L N 1.327 122.568 121.223 0.029 0.000 2.046 30 L HA -0.026 4.312 4.340 -0.003 0.000 0.208 30 L C 2.475 179.346 176.870 0.002 0.000 1.077 30 L CA 2.063 56.917 54.840 0.023 0.000 0.747 30 L CB -0.972 41.113 42.059 0.043 0.000 0.896 30 L HN 0.253 nan 8.230 nan 0.000 0.432 31 A N -0.313 122.505 122.820 -0.003 0.000 1.865 31 A HA -0.280 4.038 4.320 -0.003 0.000 0.217 31 A C 2.567 180.125 177.584 -0.043 0.000 1.191 31 A CA 2.005 54.024 52.037 -0.031 0.000 0.623 31 A CB -0.738 18.236 19.000 -0.043 0.000 0.826 31 A HN 0.489 nan 8.150 nan 0.000 0.444 32 R N -0.479 120.001 120.500 -0.033 0.000 2.120 32 R HA -0.076 4.262 4.340 -0.003 0.000 0.234 32 R C 1.964 178.239 176.300 -0.042 0.000 1.123 32 R CA 1.474 57.551 56.100 -0.038 0.000 0.975 32 R CB -0.377 29.907 30.300 -0.027 0.000 0.866 32 R HN 0.625 nan 8.270 nan 0.000 0.446 33 I N 0.582 121.131 120.570 -0.035 0.000 2.142 33 I HA -0.319 3.850 4.170 -0.003 0.000 0.240 33 I C 2.347 178.436 176.117 -0.046 0.000 1.078 33 I CA 1.484 62.760 61.300 -0.039 0.000 1.343 33 I CB -0.384 37.597 38.000 -0.032 0.000 1.046 33 I HN 0.317 nan 8.210 nan 0.000 0.405 34 Q N 0.290 120.065 119.800 -0.042 0.000 2.061 34 Q HA -0.229 4.109 4.340 -0.003 0.000 0.204 34 Q C 2.285 178.247 176.000 -0.062 0.000 0.984 34 Q CA 2.476 58.252 55.803 -0.046 0.000 0.846 34 Q CB -0.497 28.218 28.738 -0.038 0.000 0.902 34 Q HN 0.657 nan 8.270 nan 0.000 0.421 35 T N -0.665 113.846 114.554 -0.071 0.000 2.788 35 T HA -0.181 4.167 4.350 -0.003 0.000 0.268 35 T C 1.265 175.909 174.700 -0.093 0.000 1.044 35 T CA 1.522 63.571 62.100 -0.084 0.000 1.139 35 T CB -0.285 68.532 68.868 -0.086 0.000 0.867 35 T HN 0.077 nan 8.240 nan 0.000 0.454 36 D N 1.917 122.266 120.400 -0.084 0.000 2.117 36 D HA -0.087 4.551 4.640 -0.003 0.000 0.197 36 D C 2.630 178.866 176.300 -0.106 0.000 0.987 36 D CA 1.787 55.730 54.000 -0.095 0.000 0.829 36 D CB -0.562 40.194 40.800 -0.074 0.000 0.961 36 D HN 0.668 nan 8.370 nan 0.000 0.460 37 S N -0.221 115.427 115.700 -0.086 0.000 2.399 37 S HA -0.107 4.361 4.470 -0.003 0.000 0.231 37 S C 2.161 176.704 174.600 -0.095 0.000 1.022 37 S CA 0.817 58.968 58.200 -0.082 0.000 0.983 37 S CB -0.541 62.620 63.200 -0.063 0.000 0.803 37 S HN 0.086 nan 8.310 nan 0.000 0.480 38 V N 1.686 121.539 119.914 -0.101 0.000 2.255 38 V HA -0.101 4.017 4.120 -0.003 0.000 0.243 38 V C 2.688 178.681 176.094 -0.169 0.000 1.038 38 V CA 1.575 63.811 62.300 -0.106 0.000 1.008 38 V CB -0.802 30.969 31.823 -0.086 0.000 0.645 38 V HN 0.460 nan 8.190 nan 0.000 0.449 39 V N 0.704 120.474 119.914 -0.239 0.000 2.380 39 V HA -0.325 3.793 4.120 -0.003 0.000 0.251 39 V C 2.708 178.566 176.094 -0.394 0.000 1.063 39 V CA 2.130 64.155 62.300 -0.459 0.000 1.055 39 V CB -1.340 30.215 31.823 -0.446 0.000 0.657 39 V HN 0.569 nan 8.190 nan 0.000 0.455 40 A N -0.301 122.382 122.820 -0.229 0.000 1.933 40 A HA -0.217 4.101 4.320 -0.003 0.000 0.218 40 A C 2.373 179.876 177.584 -0.134 0.000 1.175 40 A CA 2.475 54.416 52.037 -0.159 0.000 0.628 40 A CB -0.832 18.101 19.000 -0.111 0.000 0.814 40 A HN 0.517 nan 8.150 nan 0.000 0.444 41 T N 0.078 114.556 114.554 -0.127 0.000 2.985 41 T HA 0.090 4.438 4.350 -0.003 0.000 0.266 41 T C 1.696 176.334 174.700 -0.103 0.000 1.076 41 T CA 0.926 62.967 62.100 -0.100 0.000 1.135 41 T CB -0.215 68.606 68.868 -0.079 0.000 0.890 41 T HN 0.349 nan 8.240 nan 0.000 0.480 42 L N 0.420 121.581 121.223 -0.103 0.000 2.109 42 L HA 0.038 4.376 4.340 -0.003 0.000 0.207 42 L C 2.502 179.426 176.870 0.089 0.000 1.086 42 L CA 1.151 56.008 54.840 0.028 0.000 0.760 42 L CB -0.339 41.776 42.059 0.094 0.000 0.910 42 L HN 0.153 nan 8.230 nan 0.000 0.437 43 K N -0.017 120.370 120.400 -0.023 0.000 2.365 43 K HA -0.025 4.293 4.320 -0.003 0.000 0.199 43 K C 2.112 178.721 176.600 0.016 0.000 1.045 43 K CA 0.879 57.211 56.287 0.075 0.000 0.962 43 K CB -0.016 32.486 32.500 0.003 0.000 0.759 43 K HN 0.251 nan 8.250 nan 0.000 0.469 44 A N 0.558 123.344 122.820 -0.057 0.000 1.929 44 A HA -0.058 4.260 4.320 -0.003 0.000 0.216 44 A C 2.097 179.604 177.584 -0.128 0.000 1.176 44 A CA 1.395 53.387 52.037 -0.076 0.000 0.628 44 A CB -0.121 18.829 19.000 -0.083 0.000 0.816 44 A HN 0.097 nan 8.150 nan 0.000 0.444 45 S N -1.931 113.613 115.700 -0.260 0.000 2.458 45 S HA 0.124 4.592 4.470 -0.003 0.000 0.223 45 S C -0.150 174.137 174.600 -0.521 0.000 1.019 45 S CA 0.233 58.144 58.200 -0.483 0.000 0.937 45 S CB -0.172 62.556 63.200 -0.787 0.000 0.788 45 S HN 0.621 nan 8.310 nan 0.000 0.511 46 Y N 0.709 121.048 120.300 0.064 0.000 2.747 46 Y HA 0.338 4.888 4.550 -0.001 0.000 0.362 46 Y C -2.142 173.807 175.900 0.082 0.000 1.026 46 Y CA -2.375 55.767 58.100 0.071 0.000 1.135 46 Y CB 0.546 39.063 38.460 0.095 0.000 1.175 46 Y HN 0.093 nan 8.280 nan 0.000 0.643 47 P HA -0.258 nan 4.420 nan 0.000 0.218 47 P C 1.761 179.129 177.300 0.113 0.000 1.165 47 P CA 2.511 65.668 63.100 0.096 0.000 0.922 47 P CB 0.242 31.978 31.700 0.059 0.000 0.794 48 G N -1.481 107.380 108.800 0.102 0.000 2.551 48 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.216 48 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.216 48 G C 0.398 175.342 174.900 0.074 0.000 1.137 48 G CA -0.208 44.936 45.100 0.074 0.000 0.798 48 G HN 0.226 nan 8.290 nan 0.000 0.536 49 L N 1.415 122.698 121.223 0.100 0.000 2.678 49 L HA 0.016 4.354 4.340 -0.003 0.000 0.285 49 L C 0.078 176.923 176.870 -0.041 0.000 1.233 49 L CA 0.118 54.954 54.840 -0.007 0.000 0.920 49 L CB 0.234 42.318 42.059 0.041 0.000 1.176 49 L HN 0.132 nan 8.230 nan 0.000 0.495 50 Q N 4.745 124.427 119.800 -0.197 0.000 2.256 50 Q HA 0.372 4.710 4.340 -0.003 0.000 0.254 50 Q C -1.063 174.740 176.000 -0.329 0.000 0.916 50 Q CA -0.115 55.612 55.803 -0.127 0.000 0.932 50 Q CB 1.352 30.041 28.738 -0.082 0.000 1.207 50 Q HN 0.570 nan 8.270 nan 0.000 0.426 51 F N 0.489 120.441 119.950 0.003 0.000 2.618 51 F HA 0.441 4.967 4.527 -0.000 0.000 0.332 51 F C 0.259 176.057 175.800 -0.004 0.000 1.061 51 F CA -0.782 57.218 58.000 -0.000 0.000 0.974 51 F CB 1.838 40.841 39.000 0.005 0.000 1.310 51 F HN 0.386 nan 8.300 nan 0.000 0.491 52 E N 1.507 121.830 120.200 0.205 0.000 2.313 52 E HA 0.416 4.764 4.350 -0.003 0.000 0.280 52 E C -1.861 174.792 176.600 0.087 0.000 0.898 52 E CA -0.586 55.878 56.400 0.106 0.000 0.803 52 E CB 1.393 31.126 29.700 0.054 0.000 1.286 52 E HN 0.447 nan 8.360 nan 0.000 0.401 53 I N 5.170 125.775 120.570 0.058 0.000 2.395 53 I HA 0.289 4.457 4.170 -0.003 0.000 0.289 53 I C -0.165 175.962 176.117 0.017 0.000 1.023 53 I CA -0.046 61.271 61.300 0.030 0.000 1.350 53 I CB 1.033 39.038 38.000 0.008 0.000 1.409 53 I HN 0.478 nan 8.210 nan 0.000 0.507 54 I N 6.290 126.865 120.570 0.009 0.000 2.448 54 I HA 0.510 4.678 4.170 -0.003 0.000 0.281 54 I C 0.410 176.522 176.117 -0.008 0.000 1.027 54 I CA -0.613 60.689 61.300 0.005 0.000 1.111 54 I CB 1.286 39.291 38.000 0.009 0.000 1.236 54 I HN 0.664 nan 8.210 nan 0.000 0.452 78 T N -3.499 110.959 114.554 -0.160 0.000 3.086 78 T HA 0.095 4.443 4.350 -0.003 0.000 0.250 78 T C 1.455 176.110 174.700 -0.073 0.000 1.074 78 T CA 0.494 62.481 62.100 -0.188 0.000 0.988 78 T CB 0.312 69.150 68.868 -0.050 0.000 0.988 78 T HN 0.508 nan 8.240 nan 0.000 0.530 79 K N 1.360 121.741 120.400 -0.032 0.000 2.209 79 K HA -0.145 4.173 4.320 -0.003 0.000 0.204 79 K C 1.767 178.383 176.600 0.027 0.000 1.048 79 K CA 1.141 57.426 56.287 -0.004 0.000 0.940 79 K CB 0.011 32.535 32.500 0.040 0.000 0.729 79 K HN 0.268 nan 8.250 nan 0.000 0.451 80 E N 1.216 121.420 120.200 0.006 0.000 2.038 80 E HA -0.228 4.120 4.350 -0.003 0.000 0.195 80 E C 2.132 178.755 176.600 0.039 0.000 1.000 80 E CA 1.224 57.637 56.400 0.021 0.000 0.803 80 E CB -0.523 29.168 29.700 -0.016 0.000 0.750 80 E HN 0.382 nan 8.360 nan 0.000 0.448 81 L N 0.911 122.122 121.223 -0.021 0.000 2.079 81 L HA -0.198 4.141 4.340 -0.003 0.000 0.210 81 L C 2.494 179.357 176.870 -0.011 0.000 1.081 81 L CA 1.337 56.163 54.840 -0.024 0.000 0.752 81 L CB -0.499 41.516 42.059 -0.073 0.000 0.896 81 L HN 0.131 nan 8.230 nan 0.000 0.433 82 E N -0.751 119.415 120.200 -0.056 0.000 2.110 82 E HA -0.273 4.075 4.350 -0.003 0.000 0.193 82 E C 2.046 178.687 176.600 0.068 0.000 0.988 82 E CA 1.331 57.620 56.400 -0.185 0.000 0.804 82 E CB -0.118 29.376 29.700 -0.344 0.000 0.745 82 E HN 0.523 nan 8.360 nan 0.000 0.458 83 H N -0.371 118.727 119.070 0.047 0.000 2.457 83 H HA 0.014 4.567 4.556 -0.005 0.000 0.294 83 H C 1.794 177.173 175.328 0.085 0.000 1.064 83 H CA 1.218 57.323 56.048 0.095 0.000 1.330 83 H CB 0.174 29.972 29.762 0.060 0.000 1.395 83 H HN 0.163 nan 8.280 nan 0.000 0.541 84 A N -0.117 122.807 122.820 0.174 0.000 2.066 84 A HA -0.023 4.295 4.320 -0.003 0.000 0.218 84 A C 2.225 179.865 177.584 0.093 0.000 1.157 84 A CA 0.679 52.785 52.037 0.114 0.000 0.670 84 A CB -0.414 18.628 19.000 0.069 0.000 0.804 84 A HN 0.448 nan 8.150 nan 0.000 0.453 85 L N -0.948 120.347 121.223 0.119 0.000 2.109 85 L HA -0.126 4.212 4.340 -0.003 0.000 0.207 85 L C 2.523 179.487 176.870 0.158 0.000 1.086 85 L CA 1.220 56.161 54.840 0.170 0.000 0.760 85 L CB -0.332 41.903 42.059 0.293 0.000 0.910 85 L HN 0.459 nan 8.230 nan 0.000 0.437 86 E N -0.166 120.117 120.200 0.138 0.000 2.106 86 E HA -0.159 4.189 4.350 -0.003 0.000 0.192 86 E C 1.571 178.155 176.600 -0.027 0.000 0.984 86 E CA 0.655 57.056 56.400 0.002 0.000 0.806 86 E CB 0.181 29.814 29.700 -0.112 0.000 0.750 86 E HN 0.207 nan 8.360 nan 0.000 0.458 87 K N 1.001 121.400 120.400 -0.002 0.000 2.589 87 K HA -0.045 4.273 4.320 -0.003 0.000 0.192 87 K C 0.515 177.130 176.600 0.026 0.000 1.029 87 K CA 0.117 56.418 56.287 0.023 0.000 1.031 87 K CB -0.223 32.323 32.500 0.077 0.000 0.821 87 K HN 0.064 nan 8.250 nan 0.000 0.502 88 N N 1.810 120.526 118.700 0.026 0.000 2.681 88 N HA -0.214 4.524 4.740 -0.003 0.000 0.250 88 N C 0.271 175.796 175.510 0.026 0.000 1.133 88 N CA 1.202 54.266 53.050 0.023 0.000 0.732 88 N CB -0.832 37.660 38.487 0.008 0.000 1.107 88 N HN 0.478 nan 8.380 nan 0.000 0.559 89 E N -1.400 118.822 120.200 0.036 0.000 2.112 89 E HA 0.039 4.388 4.350 -0.003 0.000 0.190 89 E C 0.368 176.986 176.600 0.029 0.000 0.979 89 E CA 0.963 57.383 56.400 0.033 0.000 0.814 89 E CB 0.349 30.075 29.700 0.042 0.000 0.762 89 E HN 0.179 nan 8.360 nan 0.000 0.460 90 V N 1.156 121.092 119.914 0.037 0.000 2.864 90 V HA 0.087 4.205 4.120 -0.003 0.000 0.314 90 V C 0.066 176.184 176.094 0.040 0.000 1.073 90 V CA -0.568 61.752 62.300 0.033 0.000 0.956 90 V CB 2.099 33.939 31.823 0.028 0.000 1.023 90 V HN 0.030 nan 8.190 nan 0.000 0.435 91 D N 1.366 121.789 120.400 0.037 0.000 2.379 91 D HA 0.200 4.838 4.640 -0.003 0.000 0.218 91 D C -0.133 176.199 176.300 0.053 0.000 1.006 91 D CA 0.760 54.784 54.000 0.040 0.000 0.893 91 D CB 1.245 42.059 40.800 0.023 0.000 1.019 91 D HN 0.396 nan 8.370 nan 0.000 0.503 92 L N -1.323 119.929 121.223 0.049 0.000 2.472 92 L HA 0.624 4.962 4.340 -0.003 0.000 0.260 92 L C -1.157 175.715 176.870 0.003 0.000 0.963 92 L CA -1.059 53.807 54.840 0.042 0.000 0.829 92 L CB 2.207 44.300 42.059 0.057 0.000 1.348 92 L HN -0.374 nan 8.230 nan 0.000 0.408 93 V N 2.092 121.991 119.914 -0.025 0.000 2.680 93 V HA 0.698 4.816 4.120 -0.003 0.000 0.309 93 V C -0.440 175.546 176.094 -0.181 0.000 1.052 93 V CA -0.720 61.503 62.300 -0.129 0.000 0.908 93 V CB 2.212 33.931 31.823 -0.173 0.000 1.001 93 V HN 0.650 nan 8.190 nan 0.000 0.431 94 V N 4.495 124.249 119.914 -0.266 0.000 2.347 94 V HA 0.487 4.605 4.120 -0.003 0.000 0.280 94 V C -0.267 175.630 176.094 -0.327 0.000 1.021 94 V CA -0.495 61.681 62.300 -0.206 0.000 0.847 94 V CB 0.741 32.488 31.823 -0.127 0.000 0.990 94 V HN 0.820 nan 8.190 nan 0.000 0.444 95 H N 1.672 120.717 119.070 -0.040 0.000 2.651 95 H HA 0.479 5.034 4.556 -0.003 0.000 0.353 95 H C -0.216 175.097 175.328 -0.025 0.000 1.178 95 H CA -0.680 55.344 56.048 -0.039 0.000 1.224 95 H CB 2.193 31.929 29.762 -0.043 0.000 1.702 95 H HN 0.507 nan 8.280 nan 0.000 0.550 96 S N 1.828 117.602 115.700 0.125 0.000 2.528 96 S HA 0.038 4.506 4.470 -0.003 0.000 0.277 96 S C 1.828 176.470 174.600 0.071 0.000 1.297 96 S CA -0.541 57.701 58.200 0.071 0.000 1.052 96 S CB 0.590 63.821 63.200 0.052 0.000 0.917 96 S HN 0.441 nan 8.310 nan 0.000 0.492 97 L N 3.929 125.182 121.223 0.050 0.000 2.043 97 L HA -0.198 4.140 4.340 -0.003 0.000 0.212 97 L C 2.499 179.388 176.870 0.031 0.000 1.075 97 L CA 1.710 56.574 54.840 0.041 0.000 0.752 97 L CB -0.316 41.765 42.059 0.037 0.000 0.891 97 L HN 0.764 nan 8.230 nan 0.000 0.432 98 K N -1.598 118.824 120.400 0.036 0.000 2.442 98 K HA -0.142 4.176 4.320 -0.003 0.000 0.198 98 K C 0.686 177.303 176.600 0.030 0.000 1.042 98 K CA 1.355 57.666 56.287 0.041 0.000 0.958 98 K CB -0.115 32.416 32.500 0.051 0.000 0.766 98 K HN 0.257 nan 8.250 nan 0.000 0.474 99 D N 0.860 121.273 120.400 0.020 0.000 2.339 99 D HA 0.136 4.774 4.640 -0.003 0.000 0.217 99 D C -0.075 176.191 176.300 -0.057 0.000 1.050 99 D CA 0.219 54.222 54.000 0.006 0.000 0.856 99 D CB 0.279 41.100 40.800 0.036 0.000 0.922 99 D HN 0.192 nan 8.370 nan 0.000 0.518 100 L N 1.834 123.014 121.223 -0.071 0.000 2.282 100 L HA 0.348 4.686 4.340 -0.003 0.000 0.288 100 L C -2.091 174.742 176.870 -0.061 0.000 1.033 100 L CA -1.881 52.882 54.840 -0.128 0.000 0.807 100 L CB 1.454 43.427 42.059 -0.142 0.000 1.209 100 L HN -0.320 nan 8.230 nan 0.000 0.423 101 P HA -0.027 nan 4.420 nan 0.000 0.267 101 P C 0.832 178.128 177.300 -0.007 0.000 1.201 101 P CA -0.073 63.013 63.100 -0.025 0.000 0.775 101 P CB 0.489 32.174 31.700 -0.025 0.000 0.854 102 T N -1.922 112.637 114.554 0.008 0.000 2.962 102 T HA 0.003 4.351 4.350 -0.003 0.000 0.270 102 T C 0.608 175.320 174.700 0.020 0.000 1.088 102 T CA 0.602 62.714 62.100 0.020 0.000 1.127 102 T CB -0.277 68.605 68.868 0.022 0.000 0.883 102 T HN 0.156 nan 8.240 nan 0.000 0.493 103 V N 2.213 122.136 119.914 0.015 0.000 2.409 103 V HA 0.459 4.577 4.120 -0.003 0.000 0.290 103 V C -0.466 175.646 176.094 0.030 0.000 1.017 103 V CA -1.153 61.162 62.300 0.024 0.000 0.841 103 V CB 1.305 33.140 31.823 0.020 0.000 1.003 103 V HN 0.216 nan 8.190 nan 0.000 0.426 104 L N 7.391 128.642 121.223 0.047 0.000 2.417 104 L HA 0.459 4.797 4.340 -0.003 0.000 0.268 104 L C -1.935 175.015 176.870 0.133 0.000 1.158 104 L CA -1.094 53.792 54.840 0.078 0.000 0.819 104 L CB 0.115 42.236 42.059 0.103 0.000 1.112 104 L HN 0.413 nan 8.230 nan 0.000 0.458 105 P HA 0.052 nan 4.420 nan 0.000 0.266 105 P C -2.495 174.911 177.300 0.176 0.000 1.193 105 P CA -0.731 62.513 63.100 0.239 0.000 0.770 105 P CB -0.277 31.675 31.700 0.421 0.000 0.836 106 P HA 0.049 nan 4.420 nan 0.000 0.262 106 P C 1.023 178.203 177.300 -0.200 0.000 1.182 106 P CA 1.367 64.441 63.100 -0.044 0.000 0.761 106 P CB 0.085 31.758 31.700 -0.045 0.000 0.795 107 G N 1.183 109.863 108.800 -0.200 0.000 2.232 107 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.226 107 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.226 107 G C -0.084 174.596 174.900 -0.366 0.000 0.996 107 G CA -0.507 44.388 45.100 -0.342 0.000 0.626 107 G HN 0.387 nan 8.290 nan 0.000 0.509 108 F N 0.716 120.667 119.950 0.002 0.000 2.450 108 F HA 0.867 5.390 4.527 -0.006 0.000 0.328 108 F C 0.742 176.551 175.800 0.015 0.000 1.068 108 F CA -0.048 57.958 58.000 0.009 0.000 1.007 108 F CB 2.130 41.134 39.000 0.007 0.000 1.251 108 F HN 0.105 nan 8.300 nan 0.000 0.492 109 T N 1.009 115.713 114.554 0.251 0.000 2.827 109 T HA 0.507 4.855 4.350 -0.003 0.000 0.328 109 T C -1.444 173.332 174.700 0.125 0.000 1.598 109 T CA -0.650 61.538 62.100 0.147 0.000 1.043 109 T CB 0.794 69.728 68.868 0.110 0.000 1.447 109 T HN 0.397 nan 8.240 nan 0.000 0.491 110 I N 3.320 123.953 120.570 0.104 0.000 2.291 110 I HA 0.328 4.496 4.170 -0.003 0.000 0.292 110 I C 1.667 177.855 176.117 0.117 0.000 1.064 110 I CA -0.237 61.122 61.300 0.099 0.000 1.269 110 I CB 1.154 39.209 38.000 0.091 0.000 1.418 110 I HN 0.889 nan 8.210 nan 0.000 0.485 111 G N 5.032 113.881 108.800 0.081 0.000 2.511 111 G HA2 0.297 4.255 3.960 -0.003 0.000 0.217 111 G HA3 0.297 4.255 3.960 -0.003 0.000 0.217 111 G C 0.525 175.352 174.900 -0.121 0.000 1.133 111 G CA 0.501 45.633 45.100 0.054 0.000 0.792 111 G HN 0.654 nan 8.290 nan 0.000 0.539 112 A N -0.038 122.687 122.820 -0.157 0.000 2.488 112 A HA 0.627 4.945 4.320 -0.003 0.000 0.298 112 A C -1.432 176.109 177.584 -0.072 0.000 1.044 112 A CA -0.535 51.231 52.037 -0.452 0.000 0.693 112 A CB 1.388 20.178 19.000 -0.349 0.000 1.272 112 A HN 0.006 nan 8.150 nan 0.000 0.402 113 I N 2.307 122.942 120.570 0.108 0.000 2.359 113 I HA 0.259 4.428 4.170 -0.003 0.000 0.284 113 I C 0.229 176.406 176.117 0.101 0.000 1.018 113 I CA -0.476 60.911 61.300 0.144 0.000 1.173 113 I CB 0.123 38.237 38.000 0.189 0.000 1.326 113 I HN 0.648 nan 8.210 nan 0.000 0.462 114 C N 4.535 123.856 119.300 0.035 0.000 2.639 114 C HA 0.147 4.605 4.460 -0.003 0.000 0.360 114 C C 1.359 176.362 174.990 0.022 0.000 1.351 114 C CA -0.747 58.281 59.018 0.017 0.000 2.408 114 C CB 0.213 27.949 27.740 -0.008 0.000 2.517 114 C HN 0.682 nan 8.230 nan 0.000 0.696 115 K N 0.981 121.388 120.400 0.012 0.000 2.561 115 K HA -0.013 4.305 4.320 -0.003 0.000 0.280 115 K C 0.421 177.015 176.600 -0.010 0.000 0.975 115 K CA 0.404 56.693 56.287 0.003 0.000 1.024 115 K CB 0.335 32.833 32.500 -0.003 0.000 0.883 115 K HN 0.598 nan 8.250 nan 0.000 0.496 116 R N 2.905 123.394 120.500 -0.019 0.000 2.390 116 R HA 0.045 4.383 4.340 -0.003 0.000 0.291 116 R C -0.095 176.178 176.300 -0.045 0.000 1.070 116 R CA -0.139 55.937 56.100 -0.040 0.000 1.014 116 R CB 0.738 31.001 30.300 -0.061 0.000 1.007 116 R HN 0.705 nan 8.270 nan 0.000 0.466 117 E N 1.440 121.610 120.200 -0.051 0.000 4.367 117 E HA 0.032 4.380 4.350 -0.003 0.000 0.345 117 E C -0.305 176.263 176.600 -0.054 0.000 1.312 117 E CA -0.643 55.730 56.400 -0.044 0.000 2.005 117 E CB 0.243 29.922 29.700 -0.035 0.000 1.642 117 E HN 0.525 nan 8.360 nan 0.000 0.783 118 N N 1.392 120.073 118.700 -0.031 0.000 2.411 118 N HA 0.043 4.781 4.740 -0.003 0.000 0.259 118 N C -2.021 173.448 175.510 -0.068 0.000 1.103 118 N CA -1.290 51.759 53.050 -0.002 0.000 0.954 118 N CB 0.864 39.380 38.487 0.050 0.000 1.085 118 N HN 0.103 nan 8.380 nan 0.000 0.485 119 P HA 0.047 nan 4.420 nan 0.000 0.235 119 P C -0.551 176.491 177.300 -0.429 0.000 1.177 119 P CA 0.635 63.384 63.100 -0.585 0.000 0.785 119 P CB 0.189 31.094 31.700 -1.325 0.000 0.885 120 H N 0.238 119.235 119.070 -0.121 0.000 2.771 120 H HA 0.106 4.660 4.556 -0.003 0.000 0.364 120 H C 0.640 175.999 175.328 0.050 0.000 1.133 120 H CA 0.565 56.658 56.048 0.075 0.000 1.423 120 H CB -0.075 29.727 29.762 0.068 0.000 1.425 120 H HN 0.007 nan 8.280 nan 0.000 0.606 121 D N 0.271 120.789 120.400 0.196 0.000 2.283 121 D HA 0.479 5.117 4.640 -0.003 0.000 0.248 121 D C -0.249 176.090 176.300 0.065 0.000 1.072 121 D CA -0.205 53.854 54.000 0.098 0.000 0.929 121 D CB 1.533 42.375 40.800 0.069 0.000 1.182 121 D HN 0.605 nan 8.370 nan 0.000 0.433 122 A N 0.954 123.780 122.820 0.010 0.000 2.469 122 A HA 0.626 4.944 4.320 -0.003 0.000 0.299 122 A C -0.916 176.605 177.584 -0.106 0.000 1.098 122 A CA -0.649 51.368 52.037 -0.034 0.000 0.737 122 A CB 1.488 20.475 19.000 -0.021 0.000 1.312 122 A HN 0.295 nan 8.150 nan 0.000 0.414 123 V N 0.798 120.602 119.914 -0.183 0.000 2.513 123 V HA 0.523 4.641 4.120 -0.003 0.000 0.299 123 V C -0.546 175.279 176.094 -0.450 0.000 1.035 123 V CA -0.533 61.537 62.300 -0.384 0.000 0.889 123 V CB 1.529 32.986 31.823 -0.609 0.000 0.988 123 V HN 0.615 nan 8.190 nan 0.000 0.440 124 V N 5.188 124.840 119.914 -0.436 0.000 2.350 124 V HA 0.469 4.587 4.120 -0.003 0.000 0.285 124 V C -0.420 175.485 176.094 -0.316 0.000 1.014 124 V CA -0.427 61.688 62.300 -0.308 0.000 0.831 124 V CB 1.006 32.708 31.823 -0.201 0.000 1.000 124 V HN 0.644 nan 8.190 nan 0.000 0.433 125 F N 2.900 122.846 119.950 -0.006 0.000 2.371 125 F HA 0.375 4.900 4.527 -0.003 0.000 0.329 125 F C 1.089 176.954 175.800 0.107 0.000 1.107 125 F CA -0.346 57.692 58.000 0.063 0.000 1.137 125 F CB 0.474 39.529 39.000 0.093 0.000 1.214 125 F HN 0.491 nan 8.300 nan 0.000 0.536 126 H N 3.800 123.071 119.070 0.336 0.000 2.948 126 H HA -0.002 4.553 4.556 -0.003 0.000 0.351 126 H C -1.754 173.686 175.328 0.188 0.000 1.079 126 H CA -0.968 55.228 56.048 0.247 0.000 1.407 126 H CB 1.325 31.296 29.762 0.349 0.000 1.373 126 H HN 0.284 nan 8.280 nan 0.000 0.605 127 P HA -0.216 nan 4.420 nan 0.000 0.216 127 P C 1.308 178.626 177.300 0.030 0.000 1.154 127 P CA 2.546 65.591 63.100 -0.092 0.000 0.865 127 P CB 0.057 31.622 31.700 -0.226 0.000 0.789 128 K N -1.140 119.355 120.400 0.158 0.000 2.211 128 K HA -0.076 4.242 4.320 -0.003 0.000 0.203 128 K C 1.214 177.657 176.600 -0.262 0.000 1.050 128 K CA 1.399 57.621 56.287 -0.108 0.000 0.945 128 K CB -0.943 31.388 32.500 -0.282 0.000 0.732 128 K HN 0.146 nan 8.250 nan 0.000 0.451 129 F N 2.018 122.034 119.950 0.109 0.000 2.645 129 F HA 0.180 4.705 4.527 -0.003 0.000 0.300 129 F C 0.188 175.903 175.800 -0.142 0.000 1.115 129 F CA -0.889 57.090 58.000 -0.035 0.000 1.355 129 F CB 0.623 39.619 39.000 -0.006 0.000 1.026 129 F HN -0.272 nan 8.300 nan 0.000 0.536 130 V N 1.174 121.131 119.914 0.071 0.000 2.540 130 V HA 0.223 4.341 4.120 -0.003 0.000 0.297 130 V C 1.147 177.205 176.094 -0.060 0.000 1.024 130 V CA 1.428 63.742 62.300 0.024 0.000 1.105 130 V CB 0.266 32.108 31.823 0.032 0.000 0.938 130 V HN 0.700 nan 8.190 nan 0.000 0.482 131 G N 4.142 112.878 108.800 -0.106 0.000 2.238 131 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.217 131 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.217 131 G C 0.331 175.109 174.900 -0.203 0.000 0.996 131 G CA -0.243 44.792 45.100 -0.107 0.000 0.632 131 G HN 0.518 nan 8.290 nan 0.000 0.503 132 K N 1.084 121.228 120.400 -0.427 0.000 2.179 132 K HA 0.747 5.065 4.320 -0.003 0.000 0.238 132 K C 0.755 176.930 176.600 -0.709 0.000 1.033 132 K CA 0.475 56.457 56.287 -0.508 0.000 0.926 132 K CB 0.763 32.978 32.500 -0.476 0.000 1.151 132 K HN 0.591 nan 8.250 nan 0.000 0.492 133 T N -3.238 111.097 114.554 -0.365 0.000 2.926 133 T HA 0.393 4.741 4.350 -0.003 0.000 0.289 133 T C 1.496 176.221 174.700 0.041 0.000 1.054 133 T CA -0.858 61.238 62.100 -0.006 0.000 1.015 133 T CB 0.656 69.556 68.868 0.054 0.000 1.167 133 T HN 0.330 nan 8.240 nan 0.000 0.526 134 L N 0.410 121.698 121.223 0.108 0.000 2.187 134 L HA -0.094 4.244 4.340 -0.003 0.000 0.213 134 L C 2.627 179.234 176.870 -0.438 0.000 1.100 134 L CA 1.526 56.185 54.840 -0.302 0.000 0.765 134 L CB -0.538 41.067 42.059 -0.757 0.000 0.904 134 L HN 0.793 nan 8.230 nan 0.000 0.437 135 E N -0.945 119.162 120.200 -0.155 0.000 2.371 135 E HA -0.094 4.255 4.350 -0.003 0.000 0.194 135 E C 1.357 177.995 176.600 0.064 0.000 1.012 135 E CA 1.338 57.809 56.400 0.118 0.000 0.860 135 E CB 0.005 29.870 29.700 0.274 0.000 0.811 135 E HN 0.514 nan 8.360 nan 0.000 0.502 136 T N -1.431 113.110 114.554 -0.022 0.000 3.252 136 T HA 0.323 4.671 4.350 -0.003 0.000 0.286 136 T C 0.335 174.985 174.700 -0.083 0.000 1.013 136 T CA -0.370 61.711 62.100 -0.031 0.000 0.914 136 T CB -0.204 68.644 68.868 -0.034 0.000 1.131 136 T HN -0.105 nan 8.240 nan 0.000 0.529 137 L N 1.971 123.115 121.223 -0.132 0.000 2.418 137 L HA 0.476 4.814 4.340 -0.003 0.000 0.265 137 L C -2.006 174.771 176.870 -0.154 0.000 1.143 137 L CA -2.502 52.202 54.840 -0.227 0.000 0.809 137 L CB 0.615 42.489 42.059 -0.308 0.000 1.124 137 L HN 0.051 nan 8.230 nan 0.000 0.456 138 P HA 0.019 nan 4.420 nan 0.000 0.267 138 P C -0.843 176.405 177.300 -0.087 0.000 1.200 138 P CA -0.123 62.932 63.100 -0.075 0.000 0.772 138 P CB 0.353 32.041 31.700 -0.020 0.000 0.855 139 E N 2.250 122.425 120.200 -0.042 0.000 2.415 139 E HA -0.032 4.316 4.350 -0.003 0.000 0.262 139 E C 0.313 176.892 176.600 -0.035 0.000 1.038 139 E CA 0.046 56.434 56.400 -0.020 0.000 0.921 139 E CB 0.124 29.807 29.700 -0.029 0.000 0.950 139 E HN 0.362 nan 8.360 nan 0.000 0.438 140 K N -0.189 120.195 120.400 -0.026 0.000 3.446 140 K HA -0.141 4.177 4.320 -0.003 0.000 0.312 140 K C -0.576 175.963 176.600 -0.101 0.000 1.329 140 K CA 0.281 56.540 56.287 -0.048 0.000 0.935 140 K CB -1.540 30.944 32.500 -0.028 0.000 1.281 140 K HN 0.381 nan 8.250 nan 0.000 0.457 141 S N 1.386 116.996 115.700 -0.149 0.000 2.510 141 S HA 0.185 4.653 4.470 -0.003 0.000 0.279 141 S C 0.533 174.994 174.600 -0.232 0.000 1.284 141 S CA -0.516 57.560 58.200 -0.207 0.000 1.059 141 S CB 1.217 64.223 63.200 -0.324 0.000 0.901 141 S HN 0.158 nan 8.310 nan 0.000 0.491 142 V N 5.275 125.078 119.914 -0.183 0.000 2.427 142 V HA 0.165 4.283 4.120 -0.003 0.000 0.268 142 V C 0.176 176.226 176.094 -0.073 0.000 1.046 142 V CA -0.357 61.845 62.300 -0.164 0.000 0.970 142 V CB 0.594 32.305 31.823 -0.187 0.000 1.001 142 V HN 0.633 nan 8.190 nan 0.000 0.476 143 V N 4.470 124.283 119.914 -0.169 0.000 2.435 143 V HA 0.657 4.775 4.120 -0.003 0.000 0.290 143 V C 0.813 176.991 176.094 0.141 0.000 1.030 143 V CA -0.383 61.874 62.300 -0.071 0.000 0.881 143 V CB 1.666 33.306 31.823 -0.304 0.000 0.983 143 V HN 0.923 nan 8.190 nan 0.000 0.445 144 G N 1.801 110.668 108.800 0.112 0.000 2.356 144 G HA2 0.587 4.545 3.960 -0.003 0.000 0.298 144 G HA3 0.587 4.545 3.960 -0.003 0.000 0.298 144 G C -0.363 174.494 174.900 -0.071 0.000 1.145 144 G CA -0.236 44.819 45.100 -0.075 0.000 0.850 144 G HN 0.858 nan 8.290 nan 0.000 0.487 145 T N -0.483 114.070 114.554 -0.001 0.000 3.802 145 T HA 0.283 4.631 4.350 -0.003 0.000 0.397 145 T C -0.130 174.582 174.700 0.021 0.000 1.404 145 T CA -0.544 61.555 62.100 -0.002 0.000 1.151 145 T CB 0.571 69.463 68.868 0.039 0.000 1.329 145 T HN 0.344 nan 8.240 nan 0.000 0.474 146 S N 3.013 118.711 115.700 -0.003 0.000 2.519 146 S HA 0.400 4.869 4.470 -0.003 0.000 0.245 146 S C 0.111 174.715 174.600 0.006 0.000 1.152 146 S CA -0.376 57.830 58.200 0.010 0.000 1.175 146 S CB 0.136 63.338 63.200 0.003 0.000 0.829 146 S HN 0.721 nan 8.310 nan 0.000 0.472 147 S N 1.268 116.968 115.700 -0.000 0.000 2.596 147 S HA 0.467 4.935 4.470 -0.003 0.000 0.318 147 S C 0.910 175.496 174.600 -0.023 0.000 1.097 147 S CA -0.794 57.401 58.200 -0.009 0.000 1.080 147 S CB 0.374 63.564 63.200 -0.017 0.000 0.991 147 S HN 0.390 nan 8.310 nan 0.000 0.471 148 L N 4.300 125.518 121.223 -0.008 0.000 2.017 148 L HA -0.073 4.265 4.340 -0.003 0.000 0.208 148 L C 2.877 179.720 176.870 -0.046 0.000 1.073 148 L CA 1.368 56.200 54.840 -0.012 0.000 0.745 148 L CB -0.502 41.569 42.059 0.020 0.000 0.894 148 L HN 0.717 nan 8.230 nan 0.000 0.432 149 R N 0.689 121.170 120.500 -0.031 0.000 2.094 149 R HA -0.201 4.137 4.340 -0.003 0.000 0.239 149 R C 2.497 178.673 176.300 -0.207 0.000 1.137 149 R CA 1.798 57.855 56.100 -0.072 0.000 0.943 149 R CB -0.111 30.183 30.300 -0.010 0.000 0.850 149 R HN 0.281 nan 8.270 nan 0.000 0.433 150 R N -0.185 120.221 120.500 -0.157 0.000 2.066 150 R HA -0.037 4.301 4.340 -0.003 0.000 0.232 150 R C 2.430 178.546 176.300 -0.306 0.000 1.131 150 R CA 1.323 57.304 56.100 -0.198 0.000 0.955 150 R CB -0.374 29.863 30.300 -0.105 0.000 0.851 150 R HN 0.301 nan 8.270 nan 0.000 0.432 151 A N 1.453 124.120 122.820 -0.254 0.000 1.851 151 A HA -0.190 4.128 4.320 -0.003 0.000 0.216 151 A C 2.413 179.737 177.584 -0.434 0.000 1.195 151 A CA 1.936 53.764 52.037 -0.350 0.000 0.622 151 A CB -1.064 17.856 19.000 -0.133 0.000 0.831 151 A HN 0.408 nan 8.150 nan 0.000 0.444 152 A N -1.048 121.597 122.820 -0.292 0.000 1.892 152 A HA -0.294 4.024 4.320 -0.003 0.000 0.218 152 A C 2.154 179.451 177.584 -0.478 0.000 1.188 152 A CA 2.015 53.891 52.037 -0.269 0.000 0.631 152 A CB -0.690 18.241 19.000 -0.116 0.000 0.822 152 A HN 0.690 nan 8.150 nan 0.000 0.447 153 Q N -1.008 118.370 119.800 -0.704 0.000 2.172 153 Q HA 0.031 4.369 4.340 -0.003 0.000 0.200 153 Q C 1.944 177.651 176.000 -0.489 0.000 0.964 153 Q CA 1.127 56.434 55.803 -0.827 0.000 0.855 153 Q CB -0.147 28.051 28.738 -0.899 0.000 0.918 153 Q HN 0.700 nan 8.270 nan 0.000 0.444 154 L N -0.035 120.877 121.223 -0.519 0.000 2.375 154 L HA -0.076 4.262 4.340 -0.003 0.000 0.215 154 L C 2.057 178.685 176.870 -0.403 0.000 1.108 154 L CA 0.471 55.057 54.840 -0.424 0.000 0.830 154 L CB -0.049 41.631 42.059 -0.631 0.000 0.959 154 L HN 0.207 nan 8.230 nan 0.000 0.457 155 Q N -0.237 119.244 119.800 -0.532 0.000 2.230 155 Q HA -0.173 4.166 4.340 -0.003 0.000 0.202 155 Q C 2.142 178.111 176.000 -0.052 0.000 0.963 155 Q CA 0.958 56.687 55.803 -0.124 0.000 0.866 155 Q CB 0.002 28.681 28.738 -0.098 0.000 0.931 155 Q HN 0.386 nan 8.270 nan 0.000 0.452 156 R N 0.848 121.267 120.500 -0.134 0.000 2.093 156 R HA -0.094 4.244 4.340 -0.003 0.000 0.224 156 R C 1.958 178.170 176.300 -0.147 0.000 1.101 156 R CA 1.134 57.177 56.100 -0.095 0.000 0.979 156 R CB 0.216 30.482 30.300 -0.057 0.000 0.877 156 R HN -0.112 nan 8.270 nan 0.000 0.441 157 K N -0.634 119.617 120.400 -0.250 0.000 2.314 157 K HA 0.032 4.350 4.320 -0.003 0.000 0.198 157 K C -0.546 175.593 176.600 -0.768 0.000 1.045 157 K CA 0.773 56.755 56.287 -0.508 0.000 0.988 157 K CB 0.452 32.569 32.500 -0.638 0.000 0.783 157 K HN 0.033 nan 8.250 nan 0.000 0.484 158 F N 0.388 120.377 119.950 0.064 0.000 2.660 158 F HA 0.367 4.892 4.527 -0.003 0.000 0.352 158 F C -2.123 173.752 175.800 0.125 0.000 1.257 158 F CA -2.468 55.607 58.000 0.126 0.000 1.200 158 F CB 1.756 40.896 39.000 0.233 0.000 1.473 158 F HN -0.085 nan 8.300 nan 0.000 0.561 159 P HA -0.149 nan 4.420 nan 0.000 0.217 159 P C 1.133 178.374 177.300 -0.098 0.000 1.150 159 P CA 1.541 64.584 63.100 -0.095 0.000 0.832 159 P CB 0.106 31.598 31.700 -0.346 0.000 0.787 160 H N -1.432 117.723 119.070 0.141 0.000 2.536 160 H HA 0.247 4.801 4.556 -0.003 0.000 0.276 160 H C 0.556 175.906 175.328 0.037 0.000 1.019 160 H CA 0.201 56.297 56.048 0.080 0.000 1.159 160 H CB -0.382 29.418 29.762 0.064 0.000 1.373 160 H HN 0.193 nan 8.280 nan 0.000 0.584 161 L N 1.099 122.390 121.223 0.114 0.000 2.346 161 L HA 0.279 4.617 4.340 -0.003 0.000 0.276 161 L C 0.542 177.286 176.870 -0.211 0.000 1.006 161 L CA -0.671 54.102 54.840 -0.112 0.000 0.817 161 L CB 2.711 44.616 42.059 -0.258 0.000 1.272 161 L HN 0.084 nan 8.230 nan 0.000 0.421 162 E N 2.386 122.422 120.200 -0.274 0.000 2.283 162 E HA 0.321 4.669 4.350 -0.003 0.000 0.278 162 E C -1.595 174.781 176.600 -0.373 0.000 1.027 162 E CA -0.534 55.760 56.400 -0.177 0.000 0.843 162 E CB 0.880 30.526 29.700 -0.090 0.000 1.062 162 E HN 0.320 nan 8.360 nan 0.000 0.401 163 F N 4.110 124.080 119.950 0.033 0.000 2.347 163 F HA 0.369 4.894 4.527 -0.003 0.000 0.366 163 F C 0.540 176.375 175.800 0.059 0.000 1.107 163 F CA -0.713 57.312 58.000 0.043 0.000 1.058 163 F CB 1.228 40.244 39.000 0.026 0.000 1.236 163 F HN 0.310 nan 8.300 nan 0.000 0.456 164 R N 1.803 122.431 120.500 0.212 0.000 2.589 164 R HA 0.570 4.908 4.340 -0.003 0.000 0.293 164 R C 0.056 176.505 176.300 0.249 0.000 0.963 164 R CA -0.575 55.646 56.100 0.201 0.000 0.905 164 R CB 1.405 31.797 30.300 0.153 0.000 1.144 164 R HN 0.710 nan 8.270 nan 0.000 0.459 165 S N 3.955 119.763 115.700 0.178 0.000 2.584 165 S HA 0.279 4.747 4.470 -0.003 0.000 0.270 165 S C 0.195 174.890 174.600 0.159 0.000 1.346 165 S CA -0.557 57.721 58.200 0.130 0.000 1.018 165 S CB 0.675 63.926 63.200 0.085 0.000 0.899 165 S HN 0.624 nan 8.310 nan 0.000 0.542 166 I N 0.705 121.296 120.570 0.034 0.000 2.722 166 I HA 0.372 4.540 4.170 -0.003 0.000 0.292 166 I C -1.396 174.689 176.117 -0.054 0.000 1.267 166 I CA -0.493 60.779 61.300 -0.047 0.000 1.036 166 I CB 1.959 39.714 38.000 -0.407 0.000 1.281 166 I HN 0.841 nan 8.210 nan 0.000 0.423 167 Q N 4.745 124.529 119.800 -0.027 0.000 2.399 167 Q HA 0.833 5.171 4.340 -0.003 0.000 0.276 167 Q C -0.571 175.409 176.000 -0.035 0.000 1.098 167 Q CA -0.829 54.959 55.803 -0.025 0.000 0.827 167 Q CB 2.528 31.264 28.738 -0.004 0.000 1.386 167 Q HN 1.012 nan 8.270 nan 0.000 0.443 168 G N 1.691 110.472 108.800 -0.032 0.000 2.539 168 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.686 168 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.686 168 G C -0.761 174.123 174.900 -0.027 0.000 1.258 168 G CA -0.612 44.471 45.100 -0.028 0.000 0.846 168 G HN 0.803 nan 8.290 nan 0.000 0.647 169 N N 0.142 118.836 118.700 -0.011 0.000 2.235 169 N HA 0.138 4.876 4.740 -0.003 0.000 0.231 169 N C 1.815 177.316 175.510 -0.016 0.000 1.330 169 N CA 0.220 53.272 53.050 0.004 0.000 0.898 169 N CB 0.454 38.958 38.487 0.029 0.000 1.151 169 N HN 0.944 nan 8.380 nan 0.000 0.472 170 L N -0.319 120.904 121.223 -0.000 0.000 2.079 170 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 170 L C 1.878 178.709 176.870 -0.064 0.000 1.081 170 L CA 1.361 56.185 54.840 -0.025 0.000 0.752 170 L CB -0.366 41.709 42.059 0.026 0.000 0.896 170 L HN 0.491 nan 8.230 nan 0.000 0.433 171 N N -1.129 117.565 118.700 -0.012 0.000 2.171 171 N HA -0.129 4.609 4.740 -0.003 0.000 0.184 171 N C 1.700 177.176 175.510 -0.058 0.000 1.021 171 N CA 1.813 54.849 53.050 -0.025 0.000 0.854 171 N CB -0.415 38.112 38.487 0.065 0.000 0.994 171 N HN 0.302 nan 8.380 nan 0.000 0.426 172 T N 1.800 116.333 114.554 -0.035 0.000 2.720 172 T HA -0.086 4.262 4.350 -0.003 0.000 0.268 172 T C 1.953 176.612 174.700 -0.069 0.000 1.037 172 T CA 1.068 63.145 62.100 -0.038 0.000 1.144 172 T CB -0.033 68.821 68.868 -0.024 0.000 0.864 172 T HN 0.297 nan 8.240 nan 0.000 0.444 173 R N 0.427 120.866 120.500 -0.102 0.000 2.115 173 R HA 0.093 4.431 4.340 -0.003 0.000 0.230 173 R C 2.395 178.591 176.300 -0.172 0.000 1.111 173 R CA 0.865 56.873 56.100 -0.154 0.000 0.976 173 R CB -0.446 29.744 30.300 -0.183 0.000 0.870 173 R HN 0.374 nan 8.270 nan 0.000 0.445 174 L N 0.176 121.284 121.223 -0.190 0.000 2.156 174 L HA -0.088 4.250 4.340 -0.003 0.000 0.208 174 L C 2.521 179.292 176.870 -0.166 0.000 1.095 174 L CA 1.080 55.776 54.840 -0.239 0.000 0.770 174 L CB -0.268 41.552 42.059 -0.399 0.000 0.914 174 L HN 0.123 nan 8.230 nan 0.000 0.439 175 R N 0.295 120.728 120.500 -0.112 0.000 2.081 175 R HA -0.146 4.192 4.340 -0.003 0.000 0.235 175 R C 2.265 178.550 176.300 -0.026 0.000 1.131 175 R CA 1.220 57.284 56.100 -0.060 0.000 0.960 175 R CB -0.240 30.041 30.300 -0.032 0.000 0.856 175 R HN 0.371 nan 8.270 nan 0.000 0.436 176 K N 0.621 121.012 120.400 -0.014 0.000 2.025 176 K HA -0.131 4.187 4.320 -0.003 0.000 0.207 176 K C 2.143 178.812 176.600 0.114 0.000 1.049 176 K CA 0.991 57.315 56.287 0.060 0.000 0.933 176 K CB -0.317 32.222 32.500 0.066 0.000 0.714 176 K HN 0.025 nan 8.250 nan 0.000 0.438 177 L N 1.810 123.054 121.223 0.036 0.000 2.042 177 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 177 L C 1.420 178.328 176.870 0.064 0.000 1.076 177 L CA 2.000 56.892 54.840 0.087 0.000 0.749 177 L CB -0.311 41.724 42.059 -0.040 0.000 0.893 177 L HN 0.092 nan 8.230 nan 0.000 0.432 178 D N -0.867 119.504 120.400 -0.048 0.000 2.144 178 D HA -0.083 4.555 4.640 -0.003 0.000 0.207 178 D C 2.037 178.306 176.300 -0.051 0.000 0.970 178 D CA 1.300 55.220 54.000 -0.132 0.000 0.853 178 D CB 0.050 40.766 40.800 -0.139 0.000 1.007 178 D HN 0.487 nan 8.370 nan 0.000 0.469 179 E N 0.723 120.922 120.200 -0.001 0.000 2.004 179 E HA -0.076 4.272 4.350 -0.003 0.000 0.192 179 E C 1.248 177.888 176.600 0.067 0.000 0.987 179 E CA 0.224 56.638 56.400 0.024 0.000 0.822 179 E CB -0.142 29.567 29.700 0.016 0.000 0.779 179 E HN 0.162 nan 8.360 nan 0.000 0.458 180 Q N 1.667 121.514 119.800 0.079 0.000 2.428 180 Q HA -0.129 4.209 4.340 -0.003 0.000 0.276 180 Q C -0.556 175.516 176.000 0.121 0.000 1.059 180 Q CA 0.513 56.368 55.803 0.087 0.000 0.923 180 Q CB 0.966 29.758 28.738 0.090 0.000 1.283 180 Q HN 0.040 nan 8.270 nan 0.000 0.447 181 Q N 2.134 121.974 119.800 0.067 0.000 2.834 181 Q HA 0.148 4.486 4.340 -0.003 0.000 0.271 181 Q C -0.105 175.872 176.000 -0.039 0.000 1.196 181 Q CA 0.072 55.900 55.803 0.042 0.000 1.063 181 Q CB 0.451 29.197 28.738 0.013 0.000 1.265 181 Q HN 0.840 nan 8.270 nan 0.000 0.526 182 E N 1.271 121.433 120.200 -0.063 0.000 2.879 182 E HA 0.152 4.500 4.350 -0.003 0.000 0.206 182 E C -0.727 175.651 176.600 -0.370 0.000 0.969 182 E CA 0.061 56.289 56.400 -0.287 0.000 1.496 182 E CB 0.364 29.775 29.700 -0.482 0.000 1.454 182 E HN 0.362 nan 8.360 nan 0.000 0.750 183 F N 1.716 121.685 119.950 0.031 0.000 2.408 183 F HA 0.295 4.821 4.527 -0.003 0.000 0.344 183 F C 1.080 176.924 175.800 0.074 0.000 1.112 183 F CA -0.445 57.568 58.000 0.022 0.000 1.096 183 F CB 2.025 41.036 39.000 0.018 0.000 1.129 183 F HN -0.068 nan 8.300 nan 0.000 0.486 184 S N 1.421 117.224 115.700 0.173 0.000 2.528 184 S HA 0.502 4.970 4.470 -0.003 0.000 0.219 184 S C 0.509 175.242 174.600 0.222 0.000 0.985 184 S CA 0.384 58.679 58.200 0.158 0.000 0.914 184 S CB 0.041 63.108 63.200 -0.222 0.000 0.776 184 S HN 0.725 nan 8.310 nan 0.000 0.526 185 A N 0.880 123.785 122.820 0.141 0.000 2.544 185 A HA 0.737 5.055 4.320 -0.003 0.000 0.291 185 A C -1.460 176.076 177.584 -0.080 0.000 1.055 185 A CA -1.014 51.015 52.037 -0.013 0.000 0.651 185 A CB 0.459 19.346 19.000 -0.187 0.000 1.296 185 A HN 0.409 nan 8.150 nan 0.000 0.431 186 I N -1.969 118.480 120.570 -0.202 0.000 3.191 186 I HA 0.828 4.996 4.170 -0.003 0.000 0.313 186 I C -1.501 174.496 176.117 -0.201 0.000 1.193 186 I CA -1.231 59.940 61.300 -0.214 0.000 0.968 186 I CB 2.012 39.848 38.000 -0.274 0.000 1.262 186 I HN 0.444 nan 8.210 nan 0.000 0.456 187 I N 3.628 124.113 120.570 -0.141 0.000 2.433 187 I HA 0.630 4.799 4.170 -0.003 0.000 0.292 187 I C -0.490 175.572 176.117 -0.091 0.000 1.001 187 I CA -0.557 60.681 61.300 -0.103 0.000 1.119 187 I CB 1.477 39.453 38.000 -0.041 0.000 1.289 187 I HN 0.584 nan 8.210 nan 0.000 0.438 188 L N 3.251 124.429 121.223 -0.076 0.000 2.479 188 L HA 0.668 5.006 4.340 -0.003 0.000 0.255 188 L C -0.032 176.828 176.870 -0.017 0.000 1.026 188 L CA -1.002 53.808 54.840 -0.050 0.000 0.842 188 L CB 2.308 44.329 42.059 -0.063 0.000 1.444 188 L HN 0.666 nan 8.230 nan 0.000 0.409 189 A N 0.164 122.985 122.820 0.002 0.000 2.450 189 A HA 0.368 4.686 4.320 -0.003 0.000 0.255 189 A C 1.005 178.606 177.584 0.028 0.000 1.096 189 A CA -0.018 52.030 52.037 0.019 0.000 0.778 189 A CB 0.453 19.464 19.000 0.018 0.000 1.031 189 A HN 0.834 nan 8.150 nan 0.000 0.494 190 T N 2.686 117.265 114.554 0.042 0.000 2.720 190 T HA -0.171 4.177 4.350 -0.003 0.000 0.268 190 T C 2.213 176.947 174.700 0.058 0.000 1.037 190 T CA 2.047 64.182 62.100 0.059 0.000 1.144 190 T CB -0.295 68.618 68.868 0.076 0.000 0.864 190 T HN 0.909 nan 8.240 nan 0.000 0.444 191 A N 1.336 124.175 122.820 0.032 0.000 1.940 191 A HA 0.084 4.402 4.320 -0.003 0.000 0.219 191 A C 2.611 180.214 177.584 0.032 0.000 1.176 191 A CA 1.860 53.909 52.037 0.019 0.000 0.631 191 A CB -1.294 17.701 19.000 -0.009 0.000 0.814 191 A HN 0.527 nan 8.150 nan 0.000 0.446 192 G N -0.355 108.469 108.800 0.040 0.000 2.402 192 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.216 192 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.216 192 G C 1.536 176.492 174.900 0.094 0.000 1.162 192 G CA 0.917 46.050 45.100 0.055 0.000 0.777 192 G HN 0.431 nan 8.290 nan 0.000 0.539 193 L N -0.097 121.193 121.223 0.111 0.000 2.093 193 L HA -0.082 4.256 4.340 -0.003 0.000 0.208 193 L C 2.909 179.884 176.870 0.175 0.000 1.085 193 L CA 1.317 56.268 54.840 0.185 0.000 0.755 193 L CB -0.294 41.863 42.059 0.163 0.000 0.904 193 L HN 0.250 nan 8.230 nan 0.000 0.435 194 Q N 0.504 120.376 119.800 0.120 0.000 2.124 194 Q HA -0.172 4.166 4.340 -0.003 0.000 0.202 194 Q C 2.235 178.252 176.000 0.028 0.000 0.977 194 Q CA 1.607 57.457 55.803 0.078 0.000 0.850 194 Q CB 0.004 28.764 28.738 0.037 0.000 0.901 194 Q HN 0.303 nan 8.270 nan 0.000 0.429 195 R N -0.997 119.519 120.500 0.026 0.000 2.115 195 R HA 0.014 4.352 4.340 -0.003 0.000 0.226 195 R C 1.999 178.290 176.300 -0.014 0.000 1.100 195 R CA 1.229 57.328 56.100 -0.001 0.000 0.980 195 R CB -0.112 30.191 30.300 0.004 0.000 0.875 195 R HN 0.346 nan 8.270 nan 0.000 0.445 196 M N -0.710 118.899 119.600 0.016 0.000 2.419 196 M HA 0.080 4.558 4.480 -0.003 0.000 0.264 196 M C 1.035 177.204 176.300 -0.218 0.000 1.082 196 M CA 1.023 56.300 55.300 -0.039 0.000 1.119 196 M CB -0.225 32.463 32.600 0.147 0.000 1.398 196 M HN 0.463 nan 8.290 nan 0.000 0.453 197 G N -0.463 108.258 108.800 -0.132 0.000 2.149 197 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.235 197 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.235 197 G C -0.021 174.736 174.900 -0.238 0.000 1.018 197 G CA -0.093 44.897 45.100 -0.184 0.000 0.728 197 G HN 0.637 nan 8.290 nan 0.000 0.508 198 W N -0.539 120.787 121.300 0.043 0.000 3.151 198 W HA 0.417 5.075 4.660 -0.003 0.000 0.424 198 W C 1.648 178.194 176.519 0.045 0.000 1.012 198 W CA -0.147 57.216 57.345 0.029 0.000 2.018 198 W CB 0.153 29.617 29.460 0.006 0.000 1.087 198 W HN 0.513 nan 8.180 nan 0.000 0.740 199 H N 1.622 120.787 119.070 0.160 0.000 2.422 199 H HA -0.235 4.319 4.556 -0.003 0.000 0.298 199 H C 2.126 177.519 175.328 0.110 0.000 1.098 199 H CA 2.461 58.571 56.048 0.103 0.000 1.315 199 H CB -0.077 29.714 29.762 0.048 0.000 1.382 199 H HN 0.123 nan 8.280 nan 0.000 0.523 200 N N 0.548 119.250 118.700 0.004 0.000 2.223 200 N HA -0.158 4.580 4.740 -0.003 0.000 0.185 200 N C 1.282 176.778 175.510 -0.023 0.000 1.016 200 N CA 0.950 53.971 53.050 -0.047 0.000 0.863 200 N CB -0.220 38.319 38.487 0.086 0.000 0.983 200 N HN 0.326 nan 8.380 nan 0.000 0.429 201 R N 0.816 121.353 120.500 0.062 0.000 2.307 201 R HA 0.182 4.520 4.340 -0.003 0.000 0.199 201 R C 0.118 176.401 176.300 -0.027 0.000 1.000 201 R CA -0.124 55.985 56.100 0.016 0.000 1.023 201 R CB -0.399 29.884 30.300 -0.028 0.000 0.908 201 R HN 0.116 nan 8.270 nan 0.000 0.473 202 V N 1.193 121.071 119.914 -0.059 0.000 2.446 202 V HA 0.063 4.181 4.120 -0.003 0.000 0.276 202 V C 1.577 177.655 176.094 -0.026 0.000 1.030 202 V CA 0.462 62.726 62.300 -0.060 0.000 1.033 202 V CB 1.050 32.831 31.823 -0.071 0.000 0.993 202 V HN 0.339 nan 8.190 nan 0.000 0.477 203 G N 4.038 112.854 108.800 0.027 0.000 2.656 203 G HA2 0.097 4.055 3.960 -0.003 0.000 0.211 203 G HA3 0.097 4.055 3.960 -0.003 0.000 0.211 203 G C 0.443 175.466 174.900 0.204 0.000 1.137 203 G CA 0.143 45.360 45.100 0.195 0.000 0.802 203 G HN 0.608 nan 8.290 nan 0.000 0.527 204 Q N 0.115 119.965 119.800 0.082 0.000 2.313 204 Q HA 0.352 4.690 4.340 -0.003 0.000 0.260 204 Q C -1.764 174.220 176.000 -0.026 0.000 0.972 204 Q CA -0.739 55.102 55.803 0.063 0.000 0.886 204 Q CB 1.755 30.578 28.738 0.141 0.000 1.373 204 Q HN -0.035 nan 8.270 nan 0.000 0.416 205 I N 5.492 126.019 120.570 -0.072 0.000 2.291 205 I HA 0.211 4.379 4.170 -0.003 0.000 0.292 205 I C 0.103 176.078 176.117 -0.237 0.000 1.064 205 I CA -0.278 60.944 61.300 -0.131 0.000 1.269 205 I CB 0.422 38.312 38.000 -0.182 0.000 1.418 205 I HN 0.666 nan 8.210 nan 0.000 0.485 206 L N 7.178 128.354 121.223 -0.079 0.000 2.462 206 L HA 0.110 4.448 4.340 -0.003 0.000 0.272 206 L C 0.514 177.419 176.870 0.058 0.000 1.166 206 L CA -0.073 54.754 54.840 -0.021 0.000 0.880 206 L CB -0.138 41.964 42.059 0.072 0.000 1.142 206 L HN 0.508 nan 8.230 nan 0.000 0.473 207 H N 3.835 123.033 119.070 0.213 0.000 2.505 207 H HA 0.129 4.683 4.556 -0.003 0.000 0.355 207 H C -1.531 173.911 175.328 0.189 0.000 1.179 207 H CA -1.502 54.694 56.048 0.247 0.000 1.343 207 H CB 0.563 30.415 29.762 0.151 0.000 1.501 207 H HN 0.379 nan 8.280 nan 0.000 0.569 208 P HA -0.182 nan 4.420 nan 0.000 0.219 208 P C 0.746 178.087 177.300 0.069 0.000 1.146 208 P CA 1.200 64.376 63.100 0.126 0.000 0.808 208 P CB 0.289 32.024 31.700 0.058 0.000 0.779 209 E N -0.269 119.986 120.200 0.093 0.000 2.502 209 E HA -0.068 4.280 4.350 -0.003 0.000 0.194 209 E C 1.018 177.644 176.600 0.044 0.000 1.062 209 E CA 0.749 57.178 56.400 0.048 0.000 0.867 209 E CB -0.346 29.370 29.700 0.028 0.000 0.888 209 E HN 0.441 nan 8.360 nan 0.000 0.510 210 E N -0.383 119.863 120.200 0.078 0.000 2.367 210 E HA 0.180 4.528 4.350 -0.003 0.000 0.204 210 E C 0.018 176.619 176.600 0.002 0.000 0.840 210 E CA 0.225 56.656 56.400 0.051 0.000 1.051 210 E CB 1.094 30.898 29.700 0.173 0.000 1.051 210 E HN 0.101 nan 8.360 nan 0.000 0.509 211 C N 1.631 120.941 119.300 0.017 0.000 2.924 211 C HA 0.395 4.853 4.460 -0.003 0.000 0.400 211 C C -1.216 173.755 174.990 -0.032 0.000 1.032 211 C CA -0.671 58.308 59.018 -0.065 0.000 1.236 211 C CB -0.256 27.460 27.740 -0.040 0.000 1.660 211 C HN 0.227 nan 8.230 nan 0.000 0.510 212 M N 5.132 124.671 119.600 -0.101 0.000 2.288 212 M HA 0.394 4.872 4.480 -0.003 0.000 0.334 212 M C -0.330 175.895 176.300 -0.125 0.000 1.150 212 M CA -0.314 54.897 55.300 -0.148 0.000 1.118 212 M CB 0.989 33.523 32.600 -0.109 0.000 1.501 212 M HN 0.769 nan 8.290 nan 0.000 0.462 213 Y N 0.308 120.603 120.300 -0.009 0.000 2.300 213 Y HA 0.691 5.239 4.550 -0.003 0.000 0.328 213 Y C 0.210 176.116 175.900 0.010 0.000 1.270 213 Y CA -1.733 56.352 58.100 -0.024 0.000 1.352 213 Y CB -0.133 38.285 38.460 -0.070 0.000 1.286 213 Y HN 0.707 nan 8.280 nan 0.000 0.536 214 A N 1.843 124.796 122.820 0.221 0.000 2.466 214 A HA 0.414 4.732 4.320 -0.003 0.000 0.238 214 A C 0.250 177.965 177.584 0.218 0.000 1.074 214 A CA -0.266 51.873 52.037 0.169 0.000 0.774 214 A CB -0.370 18.699 19.000 0.115 0.000 1.015 214 A HN 1.328 nan 8.150 nan 0.000 0.498 215 V N 0.890 120.910 119.914 0.176 0.000 2.617 215 V HA 0.458 4.576 4.120 -0.003 0.000 0.304 215 V C 1.202 177.370 176.094 0.123 0.000 1.040 215 V CA 0.268 62.668 62.300 0.167 0.000 1.149 215 V CB -0.183 31.736 31.823 0.159 0.000 0.914 215 V HN 2.610 nan 8.190 nan 0.000 0.487 216 G N 2.420 111.281 108.800 0.102 0.000 2.168 216 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.257 216 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.257 216 G C 0.260 175.171 174.900 0.018 0.000 0.997 216 G CA 0.761 45.890 45.100 0.049 0.000 0.708 216 G HN 1.546 nan 8.290 nan 0.000 0.520 217 Q N -0.518 119.289 119.800 0.013 0.000 2.313 217 Q HA 0.449 4.787 4.340 -0.003 0.000 0.266 217 Q C 1.537 177.465 176.000 -0.121 0.000 0.989 217 Q CA 1.049 56.833 55.803 -0.031 0.000 0.890 217 Q CB 0.252 28.993 28.738 0.004 0.000 1.200 217 Q HN 1.569 nan 8.270 nan 0.000 0.396 218 G N 2.039 110.795 108.800 -0.075 0.000 2.176 218 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.253 218 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.253 218 G C -0.104 174.760 174.900 -0.060 0.000 0.979 218 G CA 0.011 45.062 45.100 -0.081 0.000 0.641 218 G HN 0.995 nan 8.290 nan 0.000 0.530 219 A N 0.047 122.842 122.820 -0.041 0.000 2.350 219 A HA 0.853 5.171 4.320 -0.003 0.000 0.324 219 A C 0.004 177.590 177.584 0.002 0.000 1.118 219 A CA -0.610 51.414 52.037 -0.020 0.000 0.783 219 A CB 1.094 20.085 19.000 -0.014 0.000 1.236 219 A HN 0.705 nan 8.150 nan 0.000 0.457 220 L N 1.781 123.007 121.223 0.005 0.000 2.325 220 L HA 0.651 4.989 4.340 -0.003 0.000 0.279 220 L C 0.737 177.624 176.870 0.029 0.000 1.054 220 L CA -0.483 54.365 54.840 0.014 0.000 0.804 220 L CB 1.749 43.805 42.059 -0.004 0.000 1.200 220 L HN 0.804 nan 8.230 nan 0.000 0.436 221 G N 1.817 110.647 108.800 0.051 0.000 2.530 221 G HA2 0.562 4.520 3.960 -0.003 0.000 0.316 221 G HA3 0.562 4.520 3.960 -0.003 0.000 0.316 221 G C -1.032 173.911 174.900 0.071 0.000 1.298 221 G CA -0.350 44.788 45.100 0.064 0.000 0.948 221 G HN 0.287 nan 8.290 nan 0.000 0.486 222 V N 2.187 122.126 119.914 0.042 0.000 2.350 222 V HA 0.313 4.432 4.120 -0.003 0.000 0.276 222 V C 0.290 176.425 176.094 0.069 0.000 1.028 222 V CA -0.675 61.646 62.300 0.036 0.000 0.860 222 V CB 1.215 33.035 31.823 -0.005 0.000 0.990 222 V HN 0.832 nan 8.190 nan 0.000 0.453 223 E N 4.703 124.969 120.200 0.109 0.000 2.174 223 E HA 0.601 4.949 4.350 -0.003 0.000 0.282 223 E C -0.820 175.839 176.600 0.097 0.000 0.992 223 E CA -0.401 56.067 56.400 0.113 0.000 0.803 223 E CB 1.739 31.528 29.700 0.147 0.000 1.090 223 E HN 0.647 nan 8.360 nan 0.000 0.396 224 V N 1.103 121.091 119.914 0.124 0.000 3.160 224 V HA 0.594 4.712 4.120 -0.003 0.000 0.310 224 V C -0.476 175.739 176.094 0.201 0.000 1.181 224 V CA -1.309 61.072 62.300 0.135 0.000 1.047 224 V CB 1.656 33.533 31.823 0.090 0.000 1.068 224 V HN 0.653 nan 8.190 nan 0.000 0.441 225 R N 0.950 121.550 120.500 0.167 0.000 2.442 225 R HA 0.526 4.864 4.340 -0.003 0.000 0.291 225 R C 1.290 177.627 176.300 0.061 0.000 1.069 225 R CA 0.350 56.521 56.100 0.118 0.000 1.022 225 R CB 1.335 31.667 30.300 0.053 0.000 0.976 225 R HN 1.012 nan 8.270 nan 0.000 0.443 226 A N 3.835 126.672 122.820 0.028 0.000 2.015 226 A HA -0.122 4.196 4.320 -0.003 0.000 0.219 226 A C 1.150 178.734 177.584 0.001 0.000 1.163 226 A CA 1.168 53.218 52.037 0.021 0.000 0.646 226 A CB 0.011 19.015 19.000 0.007 0.000 0.806 226 A HN 0.637 nan 8.150 nan 0.000 0.448 227 K N 0.002 120.389 120.400 -0.022 0.000 2.469 227 K HA 0.042 4.360 4.320 -0.003 0.000 0.201 227 K C -0.613 175.980 176.600 -0.013 0.000 1.028 227 K CA 0.048 56.322 56.287 -0.023 0.000 1.170 227 K CB 0.163 32.638 32.500 -0.042 0.000 0.874 227 K HN 0.196 nan 8.250 nan 0.000 0.507 228 D N 1.148 121.548 120.400 0.001 0.000 2.460 228 D HA 0.024 4.663 4.640 -0.003 0.000 0.268 228 D C 0.728 177.033 176.300 0.008 0.000 1.153 228 D CA -0.106 53.896 54.000 0.003 0.000 0.929 228 D CB 1.164 41.971 40.800 0.011 0.000 1.015 228 D HN -0.110 nan 8.370 nan 0.000 0.502 229 Q N 1.597 121.398 119.800 0.002 0.000 2.170 229 Q HA -0.126 4.212 4.340 -0.003 0.000 0.203 229 Q C 0.807 176.807 176.000 -0.001 0.000 0.976 229 Q CA 1.591 57.398 55.803 0.006 0.000 0.858 229 Q CB 0.251 28.991 28.738 0.003 0.000 0.907 229 Q HN 0.359 nan 8.270 nan 0.000 0.433 230 D N -0.305 120.087 120.400 -0.014 0.000 2.078 230 D HA -0.145 4.493 4.640 -0.003 0.000 0.193 230 D C 1.722 178.001 176.300 -0.034 0.000 0.990 230 D CA 1.224 55.204 54.000 -0.033 0.000 0.827 230 D CB -0.166 40.606 40.800 -0.046 0.000 0.975 230 D HN 0.255 nan 8.370 nan 0.000 0.451 231 I N 0.853 121.411 120.570 -0.021 0.000 2.208 231 I HA -0.203 3.965 4.170 -0.003 0.000 0.245 231 I C 2.591 178.717 176.117 0.015 0.000 1.097 231 I CA 0.752 62.048 61.300 -0.007 0.000 1.363 231 I CB -1.105 36.903 38.000 0.012 0.000 1.051 231 I HN 0.094 nan 8.210 nan 0.000 0.413 232 L N 0.285 121.523 121.223 0.025 0.000 2.127 232 L HA -0.257 4.081 4.340 -0.003 0.000 0.211 232 L C 2.265 179.165 176.870 0.051 0.000 1.089 232 L CA 1.349 56.216 54.840 0.044 0.000 0.757 232 L CB -0.487 41.603 42.059 0.050 0.000 0.899 232 L HN 0.289 nan 8.230 nan 0.000 0.434 233 D N -0.233 120.186 120.400 0.032 0.000 2.103 233 D HA -0.121 4.517 4.640 -0.003 0.000 0.199 233 D C 2.391 178.725 176.300 0.056 0.000 0.978 233 D CA 0.963 54.987 54.000 0.040 0.000 0.829 233 D CB -0.044 40.762 40.800 0.011 0.000 0.981 233 D HN 0.252 nan 8.370 nan 0.000 0.464 234 L N 0.706 121.934 121.223 0.008 0.000 1.970 234 L HA -0.170 4.168 4.340 -0.003 0.000 0.212 234 L C 2.597 179.577 176.870 0.184 0.000 1.071 234 L CA 0.871 55.726 54.840 0.024 0.000 0.751 234 L CB -0.458 41.530 42.059 -0.117 0.000 0.889 234 L HN -0.073 nan 8.230 nan 0.000 0.432 235 V N 0.246 120.223 119.914 0.105 0.000 2.720 235 V HA -0.199 3.919 4.120 -0.003 0.000 0.256 235 V C 2.478 178.576 176.094 0.005 0.000 1.082 235 V CA 1.674 64.017 62.300 0.072 0.000 1.101 235 V CB -0.941 30.898 31.823 0.028 0.000 0.693 235 V HN 0.617 nan 8.190 nan 0.000 0.479 236 G N 0.557 109.385 108.800 0.048 0.000 2.448 236 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.219 236 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.219 236 G C 1.650 176.616 174.900 0.110 0.000 1.127 236 G CA 1.221 46.365 45.100 0.072 0.000 0.766 236 G HN 0.585 nan 8.290 nan 0.000 0.552 237 V N -0.521 119.457 119.914 0.107 0.000 2.568 237 V HA -0.119 3.999 4.120 -0.003 0.000 0.253 237 V C 2.600 178.729 176.094 0.058 0.000 1.072 237 V CA 1.415 63.760 62.300 0.075 0.000 1.084 237 V CB -0.640 31.184 31.823 0.001 0.000 0.676 237 V HN 0.349 nan 8.190 nan 0.000 0.469 238 L N -0.918 120.308 121.223 0.005 0.000 2.465 238 L HA 0.073 4.411 4.340 -0.003 0.000 0.224 238 L C 1.184 178.051 176.870 -0.004 0.000 1.145 238 L CA 0.261 55.085 54.840 -0.026 0.000 0.834 238 L CB -0.860 41.160 42.059 -0.066 0.000 0.944 238 L HN 0.376 nan 8.230 nan 0.000 0.451 239 H N 1.362 120.473 119.070 0.067 0.000 3.046 239 H HA 0.010 4.565 4.556 -0.002 0.000 0.303 239 H C -0.557 174.795 175.328 0.041 0.000 1.002 239 H CA 0.127 56.207 56.048 0.053 0.000 1.460 239 H CB 0.516 30.316 29.762 0.062 0.000 1.493 239 H HN 0.022 nan 8.280 nan 0.000 0.559 240 D N 5.137 125.634 120.400 0.162 0.000 2.329 240 D HA 0.185 4.823 4.640 -0.003 0.000 0.232 240 D C -1.657 174.668 176.300 0.041 0.000 1.088 240 D CA -2.032 52.016 54.000 0.080 0.000 0.835 240 D CB 1.505 42.334 40.800 0.048 0.000 1.078 240 D HN 0.155 nan 8.370 nan 0.000 0.495 241 P HA -0.207 nan 4.420 nan 0.000 0.213 241 P C 1.085 178.361 177.300 -0.040 0.000 1.176 241 P CA 1.197 64.263 63.100 -0.056 0.000 0.919 241 P CB 0.175 31.826 31.700 -0.083 0.000 0.791 242 E N -1.017 119.169 120.200 -0.023 0.000 2.070 242 E HA -0.198 4.150 4.350 -0.003 0.000 0.197 242 E C 1.724 178.320 176.600 -0.008 0.000 1.004 242 E CA 2.129 58.521 56.400 -0.014 0.000 0.805 242 E CB -0.632 29.067 29.700 -0.002 0.000 0.744 242 E HN 0.110 nan 8.360 nan 0.000 0.451 243 T N 1.483 116.038 114.554 0.001 0.000 2.759 243 T HA -0.182 4.166 4.350 -0.003 0.000 0.269 243 T C 1.770 176.477 174.700 0.012 0.000 1.042 243 T CA 1.259 63.363 62.100 0.006 0.000 1.140 243 T CB -0.311 68.566 68.868 0.014 0.000 0.864 243 T HN 0.173 nan 8.240 nan 0.000 0.455 244 L N 1.053 122.281 121.223 0.009 0.000 1.994 244 L HA 0.030 4.368 4.340 -0.003 0.000 0.208 244 L C 2.165 179.022 176.870 -0.021 0.000 1.071 244 L CA 1.642 56.479 54.840 -0.005 0.000 0.745 244 L CB -0.754 41.264 42.059 -0.067 0.000 0.892 244 L HN 0.237 nan 8.230 nan 0.000 0.431 245 L N -0.794 120.408 121.223 -0.036 0.000 2.046 245 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 245 L C 2.805 179.669 176.870 -0.009 0.000 1.077 245 L CA 1.503 56.322 54.840 -0.035 0.000 0.747 245 L CB -0.615 41.414 42.059 -0.051 0.000 0.896 245 L HN 0.275 nan 8.230 nan 0.000 0.432 246 R N -0.798 119.702 120.500 0.001 0.000 2.081 246 R HA -0.126 4.212 4.340 -0.003 0.000 0.235 246 R C 2.334 178.651 176.300 0.029 0.000 1.131 246 R CA 1.649 57.758 56.100 0.016 0.000 0.960 246 R CB -0.607 29.702 30.300 0.015 0.000 0.856 246 R HN 0.386 nan 8.270 nan 0.000 0.436 247 C N 0.314 119.631 119.300 0.029 0.000 2.448 247 C HA 0.077 4.535 4.460 -0.003 0.000 0.280 247 C C 2.445 177.464 174.990 0.050 0.000 1.398 247 C CA 0.123 59.168 59.018 0.045 0.000 1.774 247 C CB -0.724 27.042 27.740 0.043 0.000 1.888 247 C HN 0.431 nan 8.230 nan 0.000 0.519 248 I N 1.228 121.818 120.570 0.034 0.000 2.286 248 I HA -0.147 4.021 4.170 -0.003 0.000 0.245 248 I C 2.774 178.922 176.117 0.051 0.000 1.104 248 I CA 1.388 62.709 61.300 0.035 0.000 1.397 248 I CB -0.508 37.498 38.000 0.010 0.000 1.072 248 I HN 0.254 nan 8.210 nan 0.000 0.417 249 A N 0.839 123.684 122.820 0.042 0.000 1.865 249 A HA -0.263 4.055 4.320 -0.003 0.000 0.217 249 A C 2.167 179.809 177.584 0.097 0.000 1.191 249 A CA 1.996 54.063 52.037 0.051 0.000 0.623 249 A CB -0.687 18.325 19.000 0.020 0.000 0.826 249 A HN 0.464 nan 8.150 nan 0.000 0.444 250 E N -0.798 119.455 120.200 0.088 0.000 2.106 250 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 250 E C 2.333 179.052 176.600 0.197 0.000 0.984 250 E CA 1.118 57.597 56.400 0.132 0.000 0.806 250 E CB -0.145 29.620 29.700 0.109 0.000 0.750 250 E HN 0.545 nan 8.360 nan 0.000 0.458 251 R N 0.388 120.970 120.500 0.137 0.000 2.093 251 R HA 0.037 4.375 4.340 -0.003 0.000 0.224 251 R C 2.346 178.719 176.300 0.122 0.000 1.101 251 R CA 0.854 57.026 56.100 0.119 0.000 0.979 251 R CB -0.147 30.201 30.300 0.081 0.000 0.877 251 R HN 0.086 nan 8.270 nan 0.000 0.441 252 A N 1.112 124.009 122.820 0.127 0.000 1.858 252 A HA -0.215 4.103 4.320 -0.003 0.000 0.216 252 A C 1.938 179.619 177.584 0.162 0.000 1.190 252 A CA 1.249 53.359 52.037 0.122 0.000 0.617 252 A CB -0.752 18.308 19.000 0.101 0.000 0.827 252 A HN 0.362 nan 8.150 nan 0.000 0.443 253 F N 0.330 120.306 119.950 0.044 0.000 2.063 253 F HA -0.240 4.285 4.527 -0.004 0.000 0.298 253 F C 1.911 177.752 175.800 0.067 0.000 1.109 253 F CA 2.202 60.229 58.000 0.046 0.000 1.212 253 F CB -0.457 38.561 39.000 0.030 0.000 0.973 253 F HN 0.207 nan 8.300 nan 0.000 0.480 254 L N 0.814 122.097 121.223 0.101 0.000 2.083 254 L HA -0.135 4.203 4.340 -0.003 0.000 0.209 254 L C 2.505 179.345 176.870 -0.051 0.000 1.083 254 L CA 1.988 56.818 54.840 -0.017 0.000 0.752 254 L CB -0.911 41.219 42.059 0.118 0.000 0.899 254 L HN 0.193 nan 8.230 nan 0.000 0.433 255 R N -1.286 119.220 120.500 0.011 0.000 2.081 255 R HA -0.230 4.108 4.340 -0.003 0.000 0.235 255 R C 2.275 178.561 176.300 -0.024 0.000 1.131 255 R CA 1.989 58.093 56.100 0.005 0.000 0.960 255 R CB -0.714 29.610 30.300 0.040 0.000 0.856 255 R HN 0.612 nan 8.270 nan 0.000 0.436 256 H N -0.969 118.041 119.070 -0.101 0.000 2.555 256 H HA 0.199 4.753 4.556 -0.003 0.000 0.269 256 H C 0.842 176.071 175.328 -0.165 0.000 0.988 256 H CA 0.791 56.772 56.048 -0.112 0.000 1.178 256 H CB 0.236 29.943 29.762 -0.092 0.000 1.373 256 H HN 0.168 nan 8.280 nan 0.000 0.588 257 L N 0.159 121.292 121.223 -0.151 0.000 2.653 257 L HA 0.096 4.434 4.340 -0.003 0.000 0.231 257 L C 0.222 177.012 176.870 -0.133 0.000 1.153 257 L CA 0.217 54.947 54.840 -0.183 0.000 0.933 257 L CB 0.075 41.951 42.059 -0.304 0.000 1.175 257 L HN 0.297 nan 8.230 nan 0.000 0.473 258 E N 0.353 120.480 120.200 -0.122 0.000 2.403 258 E HA -0.200 4.149 4.350 -0.003 0.000 0.241 258 E C 0.716 177.281 176.600 -0.058 0.000 1.201 258 E CA 0.351 56.699 56.400 -0.088 0.000 0.721 258 E CB -1.105 28.541 29.700 -0.090 0.000 1.245 258 E HN 0.618 nan 8.360 nan 0.000 0.392 259 G N -0.656 108.111 108.800 -0.055 0.000 2.451 259 G HA2 0.642 4.601 3.960 -0.003 0.000 0.303 259 G HA3 0.642 4.601 3.960 -0.003 0.000 0.303 259 G C 0.403 175.302 174.900 -0.001 0.000 1.166 259 G CA -0.035 45.050 45.100 -0.024 0.000 0.884 259 G HN 0.185 nan 8.290 nan 0.000 0.514 260 G N -1.758 107.051 108.800 0.014 0.000 3.122 260 G HA2 0.341 4.299 3.960 -0.003 0.000 0.180 260 G HA3 0.341 4.299 3.960 -0.003 0.000 0.180 260 G C 1.203 176.124 174.900 0.034 0.000 1.279 260 G CA 0.567 45.679 45.100 0.020 0.000 0.987 260 G HN 1.040 nan 8.290 nan 0.000 0.589 261 C N 0.076 119.394 119.300 0.031 0.000 2.457 261 C HA 0.185 4.643 4.460 -0.003 0.000 0.278 261 C C 1.890 176.905 174.990 0.042 0.000 1.309 261 C CA 1.483 60.523 59.018 0.038 0.000 1.735 261 C CB -1.071 26.688 27.740 0.031 0.000 1.992 261 C HN 0.669 nan 8.230 nan 0.000 0.493 262 S N 1.352 117.074 115.700 0.037 0.000 2.497 262 S HA 0.557 5.025 4.470 -0.003 0.000 0.193 262 S C -0.500 174.123 174.600 0.040 0.000 1.360 262 S CA -0.026 58.196 58.200 0.036 0.000 1.204 262 S CB -0.079 63.139 63.200 0.030 0.000 1.171 262 S HN 0.987 nan 8.310 nan 0.000 0.502 263 V N -2.572 117.374 119.914 0.052 0.000 2.914 263 V HA 0.721 4.839 4.120 -0.003 0.000 0.314 263 V C -3.121 173.030 176.094 0.094 0.000 1.084 263 V CA -2.876 59.461 62.300 0.061 0.000 0.963 263 V CB 1.383 33.237 31.823 0.051 0.000 1.025 263 V HN 0.104 nan 8.190 nan 0.000 0.432 264 P HA 0.230 nan 4.420 nan 0.000 0.237 264 P C -0.611 176.881 177.300 0.319 0.000 1.701 264 P CA 0.375 63.594 63.100 0.198 0.000 0.955 264 P CB -0.285 31.544 31.700 0.214 0.000 1.937 265 V N 0.494 120.567 119.914 0.265 0.000 2.577 265 V HA 0.757 4.875 4.120 -0.003 0.000 0.303 265 V C 0.136 176.423 176.094 0.323 0.000 1.042 265 V CA -1.004 61.490 62.300 0.324 0.000 0.872 265 V CB 1.856 33.814 31.823 0.225 0.000 0.998 265 V HN 0.217 nan 8.190 nan 0.000 0.423 266 A N 4.089 127.167 122.820 0.431 0.000 2.386 266 A HA 1.051 5.369 4.320 -0.003 0.000 0.308 266 A C -0.498 177.174 177.584 0.145 0.000 1.128 266 A CA -0.437 51.751 52.037 0.252 0.000 0.789 266 A CB 2.282 21.398 19.000 0.193 0.000 1.325 266 A HN 1.739 nan 8.150 nan 0.000 0.437 267 V N -1.790 118.097 119.914 -0.044 0.000 3.165 267 V HA 0.846 4.964 4.120 -0.003 0.000 0.309 267 V C -0.949 174.923 176.094 -0.370 0.000 1.267 267 V CA -0.595 61.604 62.300 -0.168 0.000 1.067 267 V CB 1.951 33.702 31.823 -0.121 0.000 1.082 267 V HN 1.365 nan 8.190 nan 0.000 0.451 268 H N 1.050 119.903 119.070 -0.361 0.000 3.128 268 H HA 0.633 5.187 4.556 -0.003 0.000 0.336 268 H C -1.370 173.913 175.328 -0.075 0.000 1.026 268 H CA 0.573 56.409 56.048 -0.353 0.000 1.376 268 H CB 1.885 31.458 29.762 -0.315 0.000 1.882 268 H HN 1.248 nan 8.280 nan 0.000 0.479 269 T N 2.097 116.573 114.554 -0.130 0.000 2.908 269 T HA 0.915 5.263 4.350 -0.003 0.000 0.290 269 T C -0.568 174.119 174.700 -0.022 0.000 1.034 269 T CA -0.606 61.513 62.100 0.031 0.000 1.010 269 T CB 2.282 71.175 68.868 0.042 0.000 1.068 269 T HN 0.778 nan 8.240 nan 0.000 0.481 270 A N 2.528 125.430 122.820 0.137 0.000 2.566 270 A HA 0.712 5.030 4.320 -0.003 0.000 0.297 270 A C -1.014 176.694 177.584 0.207 0.000 1.059 270 A CA -0.995 51.119 52.037 0.128 0.000 0.691 270 A CB 1.549 20.631 19.000 0.136 0.000 1.282 270 A HN 0.857 nan 8.150 nan 0.000 0.401 271 M N 1.813 121.498 119.600 0.141 0.000 2.243 271 M HA 0.504 4.982 4.480 -0.003 0.000 0.324 271 M C -0.590 175.794 176.300 0.140 0.000 1.031 271 M CA -0.294 55.104 55.300 0.163 0.000 0.949 271 M CB 2.009 34.662 32.600 0.088 0.000 1.615 271 M HN 0.686 nan 8.290 nan 0.000 0.430 272 K N 3.106 123.628 120.400 0.203 0.000 2.652 272 K HA 0.227 4.545 4.320 -0.003 0.000 0.249 272 K C -1.472 175.221 176.600 0.156 0.000 0.986 272 K CA -0.316 56.055 56.287 0.141 0.000 0.867 272 K CB 0.990 33.538 32.500 0.080 0.000 1.201 272 K HN 0.699 nan 8.250 nan 0.000 0.450 273 D N 3.697 124.157 120.400 0.100 0.000 2.828 273 D HA -0.169 4.469 4.640 -0.003 0.000 0.241 273 D C 0.756 177.107 176.300 0.085 0.000 1.142 273 D CA 1.963 56.013 54.000 0.083 0.000 0.755 273 D CB -1.214 39.632 40.800 0.077 0.000 1.014 273 D HN 1.068 nan 8.370 nan 0.000 0.420 274 G N -0.536 108.312 108.800 0.081 0.000 2.396 274 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.242 274 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.242 274 G C 0.255 175.182 174.900 0.046 0.000 1.069 274 G CA 0.429 45.574 45.100 0.073 0.000 0.633 274 G HN 0.459 nan 8.290 nan 0.000 0.517 275 Q N 0.146 119.978 119.800 0.052 0.000 2.261 275 Q HA 0.631 4.969 4.340 -0.003 0.000 0.252 275 Q C -0.227 175.764 176.000 -0.014 0.000 0.915 275 Q CA -0.494 55.277 55.803 -0.054 0.000 0.915 275 Q CB 1.904 30.548 28.738 -0.157 0.000 1.204 275 Q HN 0.612 nan 8.270 nan 0.000 0.421 276 L N 3.329 124.476 121.223 -0.126 0.000 2.298 276 L HA 0.377 4.715 4.340 -0.003 0.000 0.284 276 L C -1.629 175.169 176.870 -0.121 0.000 1.013 276 L CA -0.414 54.411 54.840 -0.025 0.000 0.824 276 L CB 0.564 42.607 42.059 -0.027 0.000 1.221 276 L HN 0.408 nan 8.230 nan 0.000 0.418 277 Y N 5.522 125.834 120.300 0.020 0.000 2.330 277 Y HA 0.603 5.151 4.550 -0.003 0.000 0.336 277 Y C -0.390 175.521 175.900 0.018 0.000 1.036 277 Y CA -0.647 57.466 58.100 0.023 0.000 1.125 277 Y CB 1.775 40.264 38.460 0.050 0.000 1.194 277 Y HN 0.553 nan 8.280 nan 0.000 0.469 278 L N 3.365 124.643 121.223 0.092 0.000 2.356 278 L HA 0.641 4.979 4.340 -0.003 0.000 0.277 278 L C -0.773 176.066 176.870 -0.053 0.000 0.996 278 L CA -0.233 54.605 54.840 -0.004 0.000 0.822 278 L CB 1.848 43.855 42.059 -0.087 0.000 1.256 278 L HN 0.569 nan 8.230 nan 0.000 0.413 279 T N 3.947 118.452 114.554 -0.083 0.000 2.812 279 T HA 0.831 5.179 4.350 -0.003 0.000 0.282 279 T C -0.175 174.367 174.700 -0.263 0.000 0.990 279 T CA -0.454 61.569 62.100 -0.129 0.000 0.960 279 T CB 1.451 70.275 68.868 -0.074 0.000 0.948 279 T HN 0.873 nan 8.240 nan 0.000 0.438 280 G N 0.768 109.375 108.800 -0.323 0.000 2.563 280 G HA2 0.777 4.735 3.960 -0.003 0.000 0.302 280 G HA3 0.777 4.735 3.960 -0.003 0.000 0.302 280 G C -0.804 174.041 174.900 -0.092 0.000 1.301 280 G CA -0.897 43.964 45.100 -0.398 0.000 0.965 280 G HN 0.934 nan 8.290 nan 0.000 0.480 281 G N -1.123 107.671 108.800 -0.010 0.000 2.718 281 G HA2 0.768 4.726 3.960 -0.003 0.000 0.295 281 G HA3 0.768 4.726 3.960 -0.003 0.000 0.295 281 G C -0.980 173.648 174.900 -0.454 0.000 1.421 281 G CA -0.009 44.863 45.100 -0.380 0.000 0.902 281 G HN 1.602 nan 8.290 nan 0.000 0.501 282 V N -2.191 117.289 119.914 -0.723 0.000 2.960 282 V HA 0.907 5.025 4.120 -0.003 0.000 0.315 282 V C -1.023 174.693 176.094 -0.631 0.000 1.087 282 V CA -1.275 60.797 62.300 -0.380 0.000 0.982 282 V CB 2.271 33.995 31.823 -0.165 0.000 1.039 282 V HN 0.782 nan 8.190 nan 0.000 0.437 283 W N 0.530 121.833 121.300 0.004 0.000 3.127 283 W HA 0.583 5.241 4.660 -0.004 0.000 0.330 283 W C -0.014 176.498 176.519 -0.011 0.000 1.187 283 W CA -0.391 56.948 57.345 -0.011 0.000 1.198 283 W CB 2.513 31.958 29.460 -0.024 0.000 1.408 283 W HN 0.903 nan 8.180 nan 0.000 0.529 284 S N 0.787 116.604 115.700 0.195 0.000 2.593 284 S HA 0.223 4.691 4.470 -0.003 0.000 0.269 284 S C 1.177 175.849 174.600 0.119 0.000 1.334 284 S CA -0.610 57.660 58.200 0.117 0.000 1.015 284 S CB 1.042 64.287 63.200 0.074 0.000 0.912 284 S HN 0.479 nan 8.310 nan 0.000 0.541 285 L N 0.777 122.045 121.223 0.074 0.000 2.151 285 L HA -0.199 4.139 4.340 -0.003 0.000 0.215 285 L C 2.126 179.014 176.870 0.031 0.000 1.084 285 L CA 2.007 56.876 54.840 0.049 0.000 0.764 285 L CB -0.788 41.294 42.059 0.038 0.000 0.891 285 L HN 0.863 nan 8.230 nan 0.000 0.435 286 D N -1.334 119.091 120.400 0.042 0.000 2.360 286 D HA 0.011 4.649 4.640 -0.003 0.000 0.210 286 D C 1.456 177.772 176.300 0.027 0.000 1.047 286 D CA 0.854 54.870 54.000 0.027 0.000 0.854 286 D CB 0.402 41.223 40.800 0.036 0.000 0.936 286 D HN 0.286 nan 8.370 nan 0.000 0.514 287 G N 1.184 110.034 108.800 0.082 0.000 2.155 287 G HA2 -0.403 3.555 3.960 -0.003 0.000 0.257 287 G HA3 -0.403 3.555 3.960 -0.003 0.000 0.257 287 G C 1.187 176.186 174.900 0.165 0.000 0.983 287 G CA 1.093 46.291 45.100 0.163 0.000 0.676 287 G HN 0.549 nan 8.290 nan 0.000 0.528 288 S N 0.295 116.054 115.700 0.099 0.000 2.343 288 S HA -0.005 4.463 4.470 -0.003 0.000 0.219 288 S C 0.848 175.487 174.600 0.066 0.000 1.033 288 S CA 1.437 59.677 58.200 0.066 0.000 1.014 288 S CB -0.166 63.060 63.200 0.042 0.000 0.915 288 S HN 0.891 nan 8.310 nan 0.000 0.435 289 D N 0.792 121.226 120.400 0.057 0.000 2.192 289 D HA 0.607 5.245 4.640 -0.003 0.000 0.246 289 D C -0.751 175.534 176.300 -0.026 0.000 1.042 289 D CA -0.444 53.564 54.000 0.014 0.000 0.847 289 D CB 1.766 42.563 40.800 -0.005 0.000 1.186 289 D HN 0.264 nan 8.370 nan 0.000 0.461 290 S N 1.374 117.007 115.700 -0.111 0.000 2.564 290 S HA 0.675 5.143 4.470 -0.003 0.000 0.274 290 S C -1.444 172.965 174.600 -0.318 0.000 1.124 290 S CA -0.857 57.135 58.200 -0.347 0.000 0.869 290 S CB 1.118 64.087 63.200 -0.385 0.000 1.105 290 S HN 0.459 nan 8.310 nan 0.000 0.472 291 I N 2.731 123.032 120.570 -0.448 0.000 2.468 291 I HA 0.411 4.579 4.170 -0.003 0.000 0.285 291 I C -0.942 174.972 176.117 -0.339 0.000 1.039 291 I CA -0.451 60.673 61.300 -0.292 0.000 1.074 291 I CB 1.967 39.851 38.000 -0.193 0.000 1.228 291 I HN 0.555 nan 8.210 nan 0.000 0.436 292 Q N 5.630 125.294 119.800 -0.227 0.000 2.309 292 Q HA 0.504 4.842 4.340 -0.003 0.000 0.270 292 Q C -1.120 174.824 176.000 -0.094 0.000 1.023 292 Q CA -0.714 54.985 55.803 -0.173 0.000 0.758 292 Q CB 2.750 31.418 28.738 -0.116 0.000 1.247 292 Q HN 0.416 nan 8.270 nan 0.000 0.455 293 E N 1.188 121.342 120.200 -0.076 0.000 2.369 293 E HA 0.582 4.930 4.350 -0.003 0.000 0.270 293 E C -0.966 175.599 176.600 -0.058 0.000 0.909 293 E CA -0.708 55.662 56.400 -0.051 0.000 0.775 293 E CB 2.462 32.145 29.700 -0.028 0.000 1.270 293 E HN 0.360 nan 8.360 nan 0.000 0.445 294 T N 1.566 116.098 114.554 -0.038 0.000 2.928 294 T HA 0.606 4.954 4.350 -0.003 0.000 0.296 294 T C -0.144 174.547 174.700 -0.015 0.000 1.000 294 T CA -0.521 61.562 62.100 -0.027 0.000 0.989 294 T CB 0.750 69.619 68.868 0.001 0.000 1.005 294 T HN 0.226 nan 8.240 nan 0.000 0.442 295 M N 2.713 122.297 119.600 -0.027 0.000 2.690 295 M HA 0.580 5.058 4.480 -0.003 0.000 0.302 295 M C -0.810 175.446 176.300 -0.074 0.000 1.234 295 M CA -1.031 54.244 55.300 -0.041 0.000 0.853 295 M CB 2.603 35.180 32.600 -0.039 0.000 1.748 295 M HN 0.601 nan 8.290 nan 0.000 0.469 296 Q N 0.590 120.311 119.800 -0.131 0.000 2.456 296 Q HA 0.922 5.260 4.340 -0.003 0.000 0.283 296 Q C -1.891 173.989 176.000 -0.199 0.000 1.084 296 Q CA -1.258 54.391 55.803 -0.257 0.000 0.801 296 Q CB 2.608 31.017 28.738 -0.548 0.000 1.434 296 Q HN 0.763 nan 8.270 nan 0.000 0.419 297 A N 0.821 123.518 122.820 -0.205 0.000 2.393 297 A HA 0.547 4.865 4.320 -0.003 0.000 0.306 297 A C -0.568 176.941 177.584 -0.124 0.000 1.050 297 A CA -0.626 51.334 52.037 -0.129 0.000 0.724 297 A CB 2.029 20.979 19.000 -0.084 0.000 1.248 297 A HN 0.677 nan 8.150 nan 0.000 0.424 298 T N 3.393 117.899 114.554 -0.080 0.000 2.848 298 T HA 0.420 4.768 4.350 -0.003 0.000 0.283 298 T C -0.380 174.319 174.700 -0.002 0.000 0.919 298 T CA 0.127 62.203 62.100 -0.040 0.000 1.071 298 T CB -1.158 67.700 68.868 -0.017 0.000 0.912 298 T HN 0.350 nan 8.240 nan 0.000 0.570 299 I N 7.390 127.952 120.570 -0.014 0.000 2.495 299 I HA 0.216 4.384 4.170 -0.003 0.000 0.277 299 I C 0.622 176.712 176.117 -0.044 0.000 1.045 299 I CA -1.272 60.002 61.300 -0.043 0.000 1.135 299 I CB 0.432 38.382 38.000 -0.084 0.000 1.241 299 I HN 0.733 nan 8.210 nan 0.000 0.469 300 H N 4.489 123.550 119.070 -0.015 0.000 3.004 300 H HA 0.138 4.692 4.556 -0.003 0.000 0.316 300 H C -0.070 175.251 175.328 -0.012 0.000 1.014 300 H CA -0.377 55.666 56.048 -0.009 0.000 1.454 300 H CB 1.323 31.080 29.762 -0.009 0.000 1.472 300 H HN 0.343 nan 8.280 nan 0.000 0.571 301 V N 6.349 126.258 119.914 -0.007 0.000 2.421 301 V HA 0.097 4.215 4.120 -0.003 0.000 0.271 301 V C -1.666 174.413 176.094 -0.025 0.000 1.031 301 V CA -1.186 61.083 62.300 -0.051 0.000 1.032 301 V CB -0.452 31.365 31.823 -0.011 0.000 1.009 301 V HN 0.776 nan 8.190 nan 0.000 0.477 305 H N 0.172 119.259 119.070 0.028 0.000 2.710 305 H HA 0.531 5.085 4.556 -0.003 0.000 0.361 305 H C -0.410 174.934 175.328 0.027 0.000 1.175 305 H CA -0.298 55.767 56.048 0.028 0.000 1.206 305 H CB 1.144 30.928 29.762 0.037 0.000 1.750 305 H HN 0.677 nan 8.280 nan 0.000 0.553 312 D N 1.358 121.766 120.400 0.013 0.000 2.339 312 D HA 0.485 5.123 4.640 -0.003 0.000 0.245 312 D C -2.029 174.279 176.300 0.014 0.000 1.115 312 D CA -1.063 52.943 54.000 0.011 0.000 0.917 312 D CB 0.026 40.831 40.800 0.009 0.000 1.192 312 D HN -0.005 nan 8.370 nan 0.000 0.428 313 P HA 0.093 nan 4.420 nan 0.000 0.271 313 P C -0.349 176.963 177.300 0.020 0.000 1.244 313 P CA -0.516 62.594 63.100 0.016 0.000 0.793 313 P CB 0.255 31.963 31.700 0.014 0.000 0.984 314 Q N 0.147 119.963 119.800 0.026 0.000 2.417 314 Q HA 0.352 4.690 4.340 -0.003 0.000 0.241 314 Q C -0.800 175.216 176.000 0.027 0.000 1.008 314 Q CA -0.385 55.437 55.803 0.032 0.000 0.901 314 Q CB 0.213 28.978 28.738 0.045 0.000 1.259 314 Q HN 0.305 nan 8.270 nan 0.000 0.489 315 L N 1.471 122.709 121.223 0.026 0.000 2.322 315 L HA 0.274 4.612 4.340 -0.003 0.000 0.281 315 L C 0.241 177.130 176.870 0.033 0.000 1.014 315 L CA -1.392 53.462 54.840 0.024 0.000 0.815 315 L CB 1.942 44.009 42.059 0.012 0.000 1.247 315 L HN 0.811 nan 8.230 nan 0.000 0.421 316 V N 0.604 120.540 119.914 0.037 0.000 5.176 316 V HA -0.277 3.841 4.120 -0.003 0.000 0.252 316 V C 0.950 177.070 176.094 0.043 0.000 0.665 316 V CA 0.925 63.250 62.300 0.042 0.000 0.654 316 V CB -2.515 29.337 31.823 0.049 0.000 0.440 316 V HN 1.386 nan 8.190 nan 0.000 0.806 317 G N -0.327 108.500 108.800 0.044 0.000 2.137 317 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.237 317 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.237 317 G C -0.158 174.781 174.900 0.064 0.000 1.002 317 G CA 0.156 45.287 45.100 0.052 0.000 0.702 317 G HN 1.373 nan 8.290 nan 0.000 0.515 318 I N 1.114 121.722 120.570 0.063 0.000 2.447 318 I HA 0.366 4.534 4.170 -0.003 0.000 0.287 318 I C -0.007 176.157 176.117 0.079 0.000 1.023 318 I CA -0.695 60.655 61.300 0.083 0.000 1.083 318 I CB 2.202 40.247 38.000 0.075 0.000 1.245 318 I HN 0.001 nan 8.210 nan 0.000 0.434 319 T N 5.390 120.014 114.554 0.116 0.000 2.767 319 T HA 0.615 4.963 4.350 -0.003 0.000 0.288 319 T C 0.134 174.936 174.700 0.169 0.000 0.963 319 T CA -0.449 61.718 62.100 0.112 0.000 1.019 319 T CB 1.254 70.189 68.868 0.111 0.000 0.923 319 T HN 0.700 nan 8.240 nan 0.000 0.468 320 A N 3.497 126.352 122.820 0.057 0.000 3.474 320 A HA 0.303 4.621 4.320 -0.003 0.000 0.251 320 A C 1.156 178.731 177.584 -0.016 0.000 1.062 320 A CA -0.596 51.415 52.037 -0.043 0.000 0.945 320 A CB 0.232 18.967 19.000 -0.442 0.000 1.296 320 A HN 0.801 nan 8.150 nan 0.000 0.592 321 R N 0.855 121.387 120.500 0.054 0.000 2.280 321 R HA -0.082 4.256 4.340 -0.003 0.000 0.207 321 R C 1.192 177.528 176.300 0.060 0.000 1.043 321 R CA 1.143 57.270 56.100 0.045 0.000 1.006 321 R CB 0.038 30.369 30.300 0.052 0.000 0.885 321 R HN 0.742 nan 8.270 nan 0.000 0.467 322 N N 1.426 120.184 118.700 0.098 0.000 2.398 322 N HA -0.026 4.712 4.740 -0.003 0.000 0.188 322 N C 0.430 176.016 175.510 0.127 0.000 1.122 322 N CA 0.123 53.265 53.050 0.153 0.000 0.866 322 N CB 0.031 38.661 38.487 0.237 0.000 0.970 322 N HN 0.253 nan 8.380 nan 0.000 0.462 323 I N -3.242 117.333 120.570 0.007 0.000 2.647 323 I HA 0.617 4.785 4.170 -0.003 0.000 0.295 323 I C -3.035 173.041 176.117 -0.068 0.000 1.078 323 I CA -2.601 58.649 61.300 -0.083 0.000 1.048 323 I CB 2.191 40.086 38.000 -0.175 0.000 1.239 323 I HN -0.325 nan 8.210 nan 0.000 0.421 324 P HA 0.060 nan 4.420 nan 0.000 0.263 324 P C -0.096 177.171 177.300 -0.055 0.000 1.168 324 P CA 0.166 63.242 63.100 -0.040 0.000 0.759 324 P CB 0.440 32.119 31.700 -0.035 0.000 0.782 325 R N 2.738 123.218 120.500 -0.032 0.000 2.210 325 R HA 0.010 4.348 4.340 -0.003 0.000 0.203 325 R C 2.237 178.517 176.300 -0.034 0.000 1.010 325 R CA 1.078 57.158 56.100 -0.034 0.000 1.008 325 R CB -0.653 29.637 30.300 -0.016 0.000 0.923 325 R HN 0.670 nan 8.270 nan 0.000 0.469 326 G N 1.851 110.635 108.800 -0.027 0.000 2.514 326 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.217 326 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.217 326 G C -0.984 173.884 174.900 -0.053 0.000 1.198 326 G CA 0.597 45.684 45.100 -0.021 0.000 0.780 326 G HN 0.332 nan 8.290 nan 0.000 0.565 327 P HA -0.037 nan 4.420 nan 0.000 0.216 327 P C 1.962 179.206 177.300 -0.094 0.000 1.153 327 P CA 1.222 64.236 63.100 -0.144 0.000 0.848 327 P CB -0.051 31.511 31.700 -0.230 0.000 0.787 328 Q N -0.982 118.768 119.800 -0.082 0.000 2.030 328 Q HA -0.172 4.166 4.340 -0.003 0.000 0.204 328 Q C 2.009 177.986 176.000 -0.038 0.000 0.986 328 Q CA 1.235 57.002 55.803 -0.061 0.000 0.843 328 Q CB -0.859 27.842 28.738 -0.063 0.000 0.904 328 Q HN 0.125 nan 8.270 nan 0.000 0.420 329 L N 0.443 121.646 121.223 -0.032 0.000 2.013 329 L HA -0.211 4.127 4.340 -0.003 0.000 0.212 329 L C 2.304 179.162 176.870 -0.021 0.000 1.073 329 L CA 2.140 56.968 54.840 -0.019 0.000 0.753 329 L CB -1.244 40.806 42.059 -0.014 0.000 0.890 329 L HN 0.209 nan 8.230 nan 0.000 0.432 330 A N -1.178 121.623 122.820 -0.031 0.000 1.972 330 A HA -0.098 4.220 4.320 -0.003 0.000 0.219 330 A C 2.428 179.993 177.584 -0.032 0.000 1.169 330 A CA 1.653 53.672 52.037 -0.032 0.000 0.635 330 A CB -0.762 18.214 19.000 -0.040 0.000 0.810 330 A HN 0.412 nan 8.150 nan 0.000 0.446 331 A N -1.043 121.757 122.820 -0.034 0.000 1.968 331 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 331 A C 2.141 179.724 177.584 -0.003 0.000 1.169 331 A CA 1.527 53.550 52.037 -0.023 0.000 0.638 331 A CB -0.450 18.534 19.000 -0.026 0.000 0.812 331 A HN 0.643 nan 8.150 nan 0.000 0.446 332 Q N -0.079 119.721 119.800 -0.000 0.000 2.050 332 Q HA -0.215 4.123 4.340 -0.003 0.000 0.202 332 Q C 1.635 177.641 176.000 0.011 0.000 0.980 332 Q CA 1.700 57.512 55.803 0.016 0.000 0.840 332 Q CB -0.181 28.566 28.738 0.014 0.000 0.898 332 Q HN 0.622 nan 8.270 nan 0.000 0.424 333 N N 0.752 119.449 118.700 -0.005 0.000 2.192 333 N HA -0.188 4.550 4.740 -0.003 0.000 0.188 333 N C 1.693 177.193 175.510 -0.018 0.000 1.013 333 N CA 0.829 53.869 53.050 -0.017 0.000 0.863 333 N CB -0.337 38.137 38.487 -0.021 0.000 0.990 333 N HN 0.290 nan 8.380 nan 0.000 0.430 334 L N 0.303 121.520 121.223 -0.010 0.000 1.994 334 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 334 L C 2.205 179.093 176.870 0.030 0.000 1.071 334 L CA 1.558 56.393 54.840 -0.008 0.000 0.745 334 L CB -0.926 41.121 42.059 -0.020 0.000 0.892 334 L HN 0.212 nan 8.230 nan 0.000 0.431 335 G N 0.501 109.340 108.800 0.066 0.000 2.491 335 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.218 335 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.218 335 G C 1.438 176.416 174.900 0.130 0.000 1.180 335 G CA 1.035 46.239 45.100 0.172 0.000 0.774 335 G HN 0.288 nan 8.290 nan 0.000 0.562 336 I N 1.296 121.863 120.570 -0.004 0.000 2.127 336 I HA -0.149 4.019 4.170 -0.003 0.000 0.241 336 I C 2.977 178.983 176.117 -0.186 0.000 1.075 336 I CA 1.500 62.686 61.300 -0.190 0.000 1.334 336 I CB -1.459 36.432 38.000 -0.181 0.000 1.040 336 I HN 0.127 nan 8.210 nan 0.000 0.405 337 S N 1.230 116.883 115.700 -0.080 0.000 2.359 337 S HA -0.215 4.253 4.470 -0.003 0.000 0.222 337 S C 2.038 176.633 174.600 -0.008 0.000 1.038 337 S CA 1.596 59.765 58.200 -0.053 0.000 1.051 337 S CB -0.684 62.498 63.200 -0.032 0.000 0.944 337 S HN 0.346 nan 8.310 nan 0.000 0.433 338 L N 1.681 122.943 121.223 0.065 0.000 2.046 338 L HA -0.041 4.297 4.340 -0.003 0.000 0.208 338 L C 2.379 179.389 176.870 0.234 0.000 1.077 338 L CA 1.884 56.814 54.840 0.151 0.000 0.747 338 L CB -1.000 41.153 42.059 0.156 0.000 0.896 338 L HN 0.272 nan 8.230 nan 0.000 0.432 339 A N -0.561 122.380 122.820 0.201 0.000 1.908 339 A HA -0.230 4.088 4.320 -0.003 0.000 0.218 339 A C 2.092 179.653 177.584 -0.039 0.000 1.181 339 A CA 1.952 53.959 52.037 -0.050 0.000 0.627 339 A CB -0.754 18.146 19.000 -0.167 0.000 0.818 339 A HN 0.595 nan 8.150 nan 0.000 0.445 340 N N -0.400 118.248 118.700 -0.087 0.000 2.188 340 N HA -0.101 4.637 4.740 -0.003 0.000 0.184 340 N C 1.539 177.040 175.510 -0.014 0.000 1.018 340 N CA 1.284 54.302 53.050 -0.054 0.000 0.858 340 N CB -0.474 37.951 38.487 -0.102 0.000 0.989 340 N HN 0.423 nan 8.380 nan 0.000 0.426 341 L N 0.430 121.653 121.223 -0.000 0.000 2.141 341 L HA 0.003 4.341 4.340 -0.003 0.000 0.209 341 L C 1.671 178.546 176.870 0.008 0.000 1.094 341 L CA 1.222 56.066 54.840 0.006 0.000 0.763 341 L CB -0.463 41.603 42.059 0.013 0.000 0.908 341 L HN -0.002 nan 8.230 nan 0.000 0.437 342 L N -1.267 119.972 121.223 0.025 0.000 2.131 342 L HA -0.066 4.272 4.340 -0.003 0.000 0.206 342 L C 2.304 179.161 176.870 -0.022 0.000 1.087 342 L CA 1.354 56.196 54.840 0.004 0.000 0.767 342 L CB -0.632 41.447 42.059 0.033 0.000 0.917 342 L HN 0.191 nan 8.230 nan 0.000 0.441 343 L N -1.601 119.611 121.223 -0.018 0.000 2.083 343 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 343 L C 2.615 179.477 176.870 -0.013 0.000 1.083 343 L CA 1.277 56.107 54.840 -0.016 0.000 0.752 343 L CB -0.609 41.455 42.059 0.008 0.000 0.899 343 L HN 0.255 nan 8.230 nan 0.000 0.433 344 S N -0.130 115.564 115.700 -0.010 0.000 2.465 344 S HA -0.143 4.325 4.470 -0.003 0.000 0.241 344 S C 1.410 176.000 174.600 -0.017 0.000 1.000 344 S CA 1.230 59.424 58.200 -0.011 0.000 0.964 344 S CB -0.077 63.117 63.200 -0.010 0.000 0.763 344 S HN 0.388 nan 8.310 nan 0.000 0.512 345 K N -0.013 120.373 120.400 -0.023 0.000 2.593 345 K HA 0.344 4.662 4.320 -0.003 0.000 0.208 345 K C 0.719 177.297 176.600 -0.036 0.000 1.051 345 K CA 0.305 56.573 56.287 -0.030 0.000 1.111 345 K CB 0.546 33.024 32.500 -0.036 0.000 0.849 345 K HN 0.287 nan 8.250 nan 0.000 0.479 346 G N 1.191 109.972 108.800 -0.032 0.000 2.137 346 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.237 346 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.237 346 G C 0.930 175.805 174.900 -0.042 0.000 1.002 346 G CA 0.247 45.328 45.100 -0.033 0.000 0.702 346 G HN 0.399 nan 8.290 nan 0.000 0.515 347 A N 0.128 122.918 122.820 -0.049 0.000 1.908 347 A HA -0.028 4.290 4.320 -0.003 0.000 0.218 347 A C 2.167 179.720 177.584 -0.052 0.000 1.181 347 A CA 2.522 54.522 52.037 -0.062 0.000 0.627 347 A CB -0.398 18.560 19.000 -0.071 0.000 0.818 347 A HN 0.754 nan 8.150 nan 0.000 0.445 348 K N -0.303 120.071 120.400 -0.045 0.000 2.063 348 K HA -0.267 4.051 4.320 -0.003 0.000 0.208 348 K C 2.029 178.611 176.600 -0.030 0.000 1.048 348 K CA 1.835 58.098 56.287 -0.040 0.000 0.928 348 K CB -0.263 32.215 32.500 -0.037 0.000 0.713 348 K HN 0.473 nan 8.250 nan 0.000 0.442 349 N N 1.182 119.866 118.700 -0.027 0.000 2.025 349 N HA -0.171 4.567 4.740 -0.003 0.000 0.194 349 N C 1.704 177.204 175.510 -0.016 0.000 1.044 349 N CA 2.004 55.042 53.050 -0.020 0.000 0.851 349 N CB -0.278 38.198 38.487 -0.019 0.000 1.036 349 N HN 0.267 nan 8.380 nan 0.000 0.422 350 I N 0.274 120.831 120.570 -0.022 0.000 2.236 350 I HA -0.291 3.877 4.170 -0.003 0.000 0.249 350 I C 2.047 178.162 176.117 -0.003 0.000 1.102 350 I CA 0.946 62.236 61.300 -0.015 0.000 1.365 350 I CB -0.301 37.679 38.000 -0.034 0.000 1.051 350 I HN 0.232 nan 8.210 nan 0.000 0.420 351 L N -0.046 121.170 121.223 -0.011 0.000 2.131 351 L HA -0.134 4.204 4.340 -0.003 0.000 0.206 351 L C 2.069 178.938 176.870 -0.002 0.000 1.087 351 L CA 0.948 55.785 54.840 -0.004 0.000 0.767 351 L CB -0.529 41.519 42.059 -0.019 0.000 0.917 351 L HN 0.245 nan 8.230 nan 0.000 0.441 352 D N -0.322 120.073 120.400 -0.008 0.000 2.144 352 D HA -0.127 4.511 4.640 -0.003 0.000 0.200 352 D C 2.309 178.610 176.300 0.001 0.000 0.978 352 D CA 0.947 54.944 54.000 -0.006 0.000 0.833 352 D CB -0.035 40.759 40.800 -0.010 0.000 0.961 352 D HN 0.095 nan 8.370 nan 0.000 0.470 353 V N 1.636 121.552 119.914 0.003 0.000 2.307 353 V HA -0.204 3.914 4.120 -0.003 0.000 0.245 353 V C 2.596 178.699 176.094 0.015 0.000 1.045 353 V CA 1.659 63.964 62.300 0.009 0.000 1.024 353 V CB -0.777 31.051 31.823 0.009 0.000 0.651 353 V HN 0.168 nan 8.190 nan 0.000 0.449 354 A N -0.059 122.774 122.820 0.020 0.000 1.948 354 A HA -0.250 4.068 4.320 -0.003 0.000 0.220 354 A C 1.900 179.499 177.584 0.024 0.000 1.177 354 A CA 1.327 53.381 52.037 0.030 0.000 0.636 354 A CB -0.580 18.445 19.000 0.040 0.000 0.815 354 A HN 0.488 nan 8.150 nan 0.000 0.449 355 R N 0.591 121.102 120.500 0.017 0.000 2.824 355 R HA 0.150 4.488 4.340 -0.003 0.000 0.240 355 R C -0.238 176.070 176.300 0.013 0.000 1.548 355 R CA -0.013 56.096 56.100 0.014 0.000 1.119 355 R CB -0.729 29.576 30.300 0.008 0.000 1.189 355 R HN 0.570 nan 8.270 nan 0.000 0.596 356 Q N 0.000 119.810 119.800 0.017 0.000 2.315 356 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 356 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 356 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 356 Q HN 0.000 nan 8.270 nan 0.000 0.481