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 3eca_1_D DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GTIAGGGDSA TKSNYTVGKV GVENLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGTD TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.853 176.870 -0.029 0.000 1.165 1 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 1 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 2 P HA 0.116 nan 4.420 nan 0.000 0.272 2 P C -1.218 176.046 177.300 -0.059 0.000 1.230 2 P CA -0.382 62.690 63.100 -0.048 0.000 0.788 2 P CB 0.626 32.294 31.700 -0.052 0.000 0.949 3 N N 1.840 120.496 118.700 -0.074 0.000 2.462 3 N HA 0.245 4.986 4.740 0.002 0.000 0.242 3 N C -0.199 175.231 175.510 -0.134 0.000 1.010 3 N CA -0.308 52.688 53.050 -0.091 0.000 0.939 3 N CB 0.048 38.480 38.487 -0.091 0.000 1.127 3 N HN 0.381 nan 8.380 nan 0.000 0.509 4 I N 0.053 120.549 120.570 -0.124 0.000 2.530 4 I HA 0.558 4.729 4.170 0.002 0.000 0.297 4 I C -0.635 175.393 176.117 -0.149 0.000 1.011 4 I CA -0.360 60.844 61.300 -0.160 0.000 1.107 4 I CB 1.416 39.343 38.000 -0.122 0.000 1.285 4 I HN 0.122 nan 8.210 nan 0.000 0.436 5 T N 7.871 122.295 114.554 -0.216 0.000 2.829 5 T HA 0.596 4.947 4.350 0.002 0.000 0.282 5 T C 0.255 174.954 174.700 -0.001 0.000 0.990 5 T CA -0.278 61.751 62.100 -0.119 0.000 1.028 5 T CB 1.282 70.044 68.868 -0.177 0.000 0.951 5 T HN 0.476 nan 8.240 nan 0.000 0.460 6 I N 3.996 124.588 120.570 0.036 0.000 2.328 6 I HA 0.320 4.491 4.170 0.002 0.000 0.287 6 I C -0.475 175.697 176.117 0.092 0.000 1.012 6 I CA -0.655 60.684 61.300 0.065 0.000 1.195 6 I CB 0.925 38.948 38.000 0.039 0.000 1.350 6 I HN 0.352 nan 8.210 nan 0.000 0.464 7 L N 6.639 127.937 121.223 0.125 0.000 2.265 7 L HA 0.614 4.955 4.340 0.002 0.000 0.289 7 L C 0.378 177.303 176.870 0.092 0.000 1.033 7 L CA -0.459 54.449 54.840 0.113 0.000 0.814 7 L CB 1.299 43.436 42.059 0.131 0.000 1.203 7 L HN 0.611 nan 8.230 nan 0.000 0.423 8 A N 1.673 124.537 122.820 0.073 0.000 2.301 8 A HA 0.580 4.902 4.320 0.002 0.000 0.312 8 A C 0.734 178.352 177.584 0.055 0.000 1.182 8 A CA -0.136 51.939 52.037 0.063 0.000 0.826 8 A CB 0.738 19.768 19.000 0.049 0.000 1.134 8 A HN 0.811 nan 8.150 nan 0.000 0.501 9 T N -0.939 113.645 114.554 0.050 0.000 3.058 9 T HA 0.534 4.885 4.350 0.002 0.000 0.278 9 T C 0.916 175.602 174.700 -0.024 0.000 0.974 9 T CA 1.080 63.187 62.100 0.012 0.000 0.893 9 T CB -0.327 68.551 68.868 0.017 0.000 1.138 9 T HN 2.521 nan 8.240 nan 0.000 0.529 10 G N 0.334 109.136 108.800 0.002 0.000 2.408 10 G HA2 0.419 4.380 3.960 0.002 0.000 0.204 10 G HA3 0.419 4.380 3.960 0.002 0.000 0.204 10 G C 0.280 175.190 174.900 0.017 0.000 1.186 10 G CA 0.033 45.134 45.100 0.002 0.000 1.139 10 G HN 1.999 nan 8.290 nan 0.000 0.563 11 G N -3.027 105.785 108.800 0.021 0.000 2.710 11 G HA2 0.268 4.229 3.960 0.002 0.000 0.668 11 G HA3 0.268 4.229 3.960 0.002 0.000 0.668 11 G C 0.755 175.721 174.900 0.109 0.000 1.320 11 G CA 0.712 45.853 45.100 0.067 0.000 0.860 11 G HN 1.899 nan 8.290 nan 0.000 0.538 12 T N 0.256 114.896 114.554 0.143 0.000 3.035 12 T HA -0.001 4.350 4.350 0.002 0.000 0.268 12 T C 2.400 177.111 174.700 0.019 0.000 1.109 12 T CA 1.405 63.572 62.100 0.111 0.000 1.119 12 T CB -0.129 68.785 68.868 0.078 0.000 0.900 12 T HN 0.586 nan 8.240 nan 0.000 0.503 13 I N 0.764 121.364 120.570 0.050 0.000 2.493 13 I HA -0.041 4.130 4.170 0.002 0.000 0.254 13 I C 1.879 178.015 176.117 0.032 0.000 1.160 13 I CA 0.823 62.145 61.300 0.036 0.000 1.445 13 I CB -0.069 37.963 38.000 0.054 0.000 1.086 13 I HN 0.166 nan 8.210 nan 0.000 0.433 14 A N 0.392 123.238 122.820 0.045 0.000 2.545 14 A HA 0.463 4.785 4.320 0.002 0.000 0.277 14 A C 0.929 178.547 177.584 0.057 0.000 1.301 14 A CA 0.083 52.147 52.037 0.044 0.000 0.935 14 A CB -0.695 18.331 19.000 0.043 0.000 1.093 14 A HN 0.390 nan 8.150 nan 0.000 0.519 15 G N -0.099 108.733 108.800 0.054 0.000 2.355 15 G HA2 0.462 4.423 3.960 0.002 0.000 0.276 15 G HA3 0.462 4.423 3.960 0.002 0.000 0.276 15 G C 0.199 175.130 174.900 0.050 0.000 1.198 15 G CA 0.213 45.372 45.100 0.097 0.000 0.876 15 G HN 0.580 nan 8.290 nan 0.000 0.478 16 G N 0.990 109.871 108.800 0.134 0.000 2.468 16 G HA2 0.587 4.548 3.960 0.002 0.000 0.315 16 G HA3 0.587 4.548 3.960 0.002 0.000 0.315 16 G C 0.241 175.234 174.900 0.155 0.000 1.203 16 G CA -0.058 45.102 45.100 0.099 0.000 0.962 16 G HN 0.810 nan 8.290 nan 0.000 0.476 17 G N 1.537 110.396 108.800 0.099 0.000 2.437 17 G HA2 0.426 4.387 3.960 0.002 0.000 0.319 17 G HA3 0.426 4.387 3.960 0.002 0.000 0.319 17 G C 0.236 175.182 174.900 0.075 0.000 1.158 17 G CA -0.444 44.730 45.100 0.123 0.000 0.899 17 G HN 0.387 nan 8.290 nan 0.000 0.502 18 D N -0.323 120.124 120.400 0.077 0.000 2.097 18 D HA 0.011 4.652 4.640 0.002 0.000 0.195 18 D C 1.549 177.869 176.300 0.034 0.000 0.989 18 D CA 1.766 55.795 54.000 0.050 0.000 0.827 18 D CB 0.051 40.880 40.800 0.049 0.000 0.966 18 D HN 0.449 nan 8.370 nan 0.000 0.456 19 S N -1.576 114.144 115.700 0.033 0.000 2.618 19 S HA 0.717 5.188 4.470 0.002 0.000 0.277 19 S C 0.554 175.163 174.600 0.016 0.000 1.138 19 S CA -0.467 57.745 58.200 0.021 0.000 0.844 19 S CB 1.962 65.173 63.200 0.019 0.000 1.127 19 S HN 0.066 nan 8.310 nan 0.000 0.474 20 A N 0.647 123.471 122.820 0.008 0.000 2.119 20 A HA 0.145 4.466 4.320 0.002 0.000 0.217 20 A C 1.741 179.326 177.584 0.002 0.000 1.153 20 A CA 1.549 53.586 52.037 0.001 0.000 0.692 20 A CB -0.999 18.000 19.000 -0.002 0.000 0.799 20 A HN 1.134 nan 8.150 nan 0.000 0.458 21 T N -3.943 110.616 114.554 0.008 0.000 3.003 21 T HA 0.260 4.611 4.350 0.002 0.000 0.261 21 T C 0.495 175.205 174.700 0.017 0.000 1.003 21 T CA -0.042 62.063 62.100 0.010 0.000 0.917 21 T CB -0.061 68.811 68.868 0.007 0.000 1.084 21 T HN 0.273 nan 8.240 nan 0.000 0.522 22 K N 3.336 123.750 120.400 0.024 0.000 2.281 22 K HA 0.367 4.688 4.320 0.002 0.000 0.272 22 K C -0.268 176.367 176.600 0.058 0.000 1.048 22 K CA -0.421 55.887 56.287 0.035 0.000 0.898 22 K CB 0.771 33.291 32.500 0.032 0.000 1.128 22 K HN 0.271 nan 8.250 nan 0.000 0.460 23 S N 4.589 120.330 115.700 0.068 0.000 2.498 23 S HA 0.236 4.708 4.470 0.002 0.000 0.314 23 S C -0.506 174.183 174.600 0.148 0.000 1.141 23 S CA -0.576 57.694 58.200 0.117 0.000 1.087 23 S CB -0.245 63.011 63.200 0.094 0.000 1.178 23 S HN 0.707 nan 8.310 nan 0.000 0.533 24 N N 2.072 120.910 118.700 0.230 0.000 4.383 24 N HA 0.237 4.979 4.740 0.002 0.000 0.183 24 N C -1.575 174.098 175.510 0.273 0.000 1.040 24 N CA -0.420 52.723 53.050 0.155 0.000 1.126 24 N CB 1.865 40.393 38.487 0.067 0.000 1.593 24 N HN 0.774 nan 8.380 nan 0.000 0.856 25 Y N -1.189 119.114 120.300 0.006 0.000 2.952 25 Y HA 0.627 5.178 4.550 0.002 0.000 0.346 25 Y C -1.639 174.264 175.900 0.005 0.000 1.388 25 Y CA -0.677 57.427 58.100 0.007 0.000 1.097 25 Y CB 0.682 39.149 38.460 0.012 0.000 1.732 25 Y HN 0.204 nan 8.280 nan 0.000 0.431 26 T N 1.801 116.390 114.554 0.058 0.000 2.912 26 T HA 0.612 4.963 4.350 0.002 0.000 0.299 26 T C -0.589 174.255 174.700 0.240 0.000 1.052 26 T CA -0.500 61.601 62.100 0.002 0.000 0.996 26 T CB 1.692 70.564 68.868 0.008 0.000 1.070 26 T HN 1.095 nan 8.240 nan 0.000 0.465 27 V N -0.347 119.652 119.914 0.141 0.000 3.083 27 V HA 0.770 4.892 4.120 0.002 0.000 0.306 27 V C 1.157 177.301 176.094 0.083 0.000 1.077 27 V CA -0.375 62.019 62.300 0.156 0.000 1.073 27 V CB -0.155 31.719 31.823 0.085 0.000 1.081 27 V HN 1.351 nan 8.190 nan 0.000 0.474 28 G N 1.237 110.079 108.800 0.069 0.000 2.196 28 G HA2 -0.270 3.691 3.960 0.002 0.000 0.261 28 G HA3 -0.270 3.691 3.960 0.002 0.000 0.261 28 G C 0.399 175.321 174.900 0.037 0.000 0.832 28 G CA 1.184 46.307 45.100 0.038 0.000 1.246 28 G HN 1.066 nan 8.290 nan 0.000 0.383 29 K N -0.598 119.831 120.400 0.049 0.000 2.325 29 K HA 0.259 4.580 4.320 0.002 0.000 0.203 29 K C 1.213 177.833 176.600 0.034 0.000 1.128 29 K CA 0.089 56.402 56.287 0.043 0.000 0.931 29 K CB 0.528 33.064 32.500 0.060 0.000 1.125 29 K HN 0.278 nan 8.250 nan 0.000 0.487 30 V N 1.752 121.687 119.914 0.035 0.000 2.649 30 V HA 0.283 4.404 4.120 0.002 0.000 0.292 30 V C 0.711 176.821 176.094 0.028 0.000 1.055 30 V CA -0.556 61.761 62.300 0.030 0.000 1.023 30 V CB 1.236 33.077 31.823 0.030 0.000 0.992 30 V HN 0.374 nan 8.190 nan 0.000 0.480 31 G N 1.623 110.438 108.800 0.025 0.000 2.504 31 G HA2 0.387 4.349 3.960 0.002 0.000 0.288 31 G HA3 0.387 4.349 3.960 0.002 0.000 0.288 31 G C 0.943 175.859 174.900 0.027 0.000 1.182 31 G CA -0.058 45.057 45.100 0.024 0.000 0.894 31 G HN 0.577 nan 8.290 nan 0.000 0.521 32 V N 0.447 120.378 119.914 0.028 0.000 2.287 32 V HA -0.212 3.909 4.120 0.002 0.000 0.248 32 V C 2.829 178.940 176.094 0.028 0.000 1.053 32 V CA 3.070 65.389 62.300 0.031 0.000 1.027 32 V CB -0.657 31.186 31.823 0.034 0.000 0.646 32 V HN 0.968 nan 8.190 nan 0.000 0.447 33 E N 0.030 120.245 120.200 0.024 0.000 2.097 33 E HA -0.271 4.081 4.350 0.002 0.000 0.196 33 E C 1.732 178.345 176.600 0.022 0.000 1.000 33 E CA 1.838 58.250 56.400 0.021 0.000 0.804 33 E CB -0.574 29.137 29.700 0.018 0.000 0.740 33 E HN 0.639 nan 8.360 nan 0.000 0.454 34 N N 0.641 119.355 118.700 0.023 0.000 2.409 34 N HA 0.007 4.748 4.740 0.002 0.000 0.179 34 N C 1.902 177.428 175.510 0.026 0.000 1.032 34 N CA 0.582 53.645 53.050 0.022 0.000 0.898 34 N CB -0.021 38.478 38.487 0.020 0.000 0.971 34 N HN 0.238 nan 8.380 nan 0.000 0.441 35 L N 0.648 121.889 121.223 0.030 0.000 2.005 35 L HA -0.092 4.249 4.340 0.002 0.000 0.207 35 L C 2.492 179.385 176.870 0.040 0.000 1.072 35 L CA 0.966 55.827 54.840 0.035 0.000 0.744 35 L CB -0.586 41.495 42.059 0.037 0.000 0.895 35 L HN 0.043 nan 8.230 nan 0.000 0.433 36 V N -0.805 119.131 119.914 0.037 0.000 2.343 36 V HA -0.221 3.900 4.120 0.002 0.000 0.247 36 V C 2.158 178.276 176.094 0.040 0.000 1.051 36 V CA 2.069 64.393 62.300 0.039 0.000 1.036 36 V CB -0.625 31.216 31.823 0.031 0.000 0.654 36 V HN 0.468 nan 8.190 nan 0.000 0.451 37 N N 1.508 120.227 118.700 0.032 0.000 2.223 37 N HA -0.056 4.685 4.740 0.002 0.000 0.185 37 N C 1.914 177.442 175.510 0.029 0.000 1.016 37 N CA 1.870 54.937 53.050 0.028 0.000 0.863 37 N CB -0.691 37.809 38.487 0.021 0.000 0.983 37 N HN 0.691 nan 8.380 nan 0.000 0.429 38 A N 0.264 123.103 122.820 0.032 0.000 2.070 38 A HA -0.027 4.294 4.320 0.002 0.000 0.220 38 A C 1.191 178.798 177.584 0.038 0.000 1.159 38 A CA 0.797 52.852 52.037 0.030 0.000 0.656 38 A CB -0.003 19.014 19.000 0.030 0.000 0.800 38 A HN 0.140 nan 8.150 nan 0.000 0.453 39 V N 0.440 120.387 119.914 0.055 0.000 2.315 39 V HA 0.309 4.430 4.120 0.002 0.000 0.265 39 V C -1.928 174.215 176.094 0.082 0.000 1.019 39 V CA -1.649 60.697 62.300 0.076 0.000 0.824 39 V CB 1.381 33.271 31.823 0.112 0.000 1.072 39 V HN 0.188 nan 8.190 nan 0.000 0.448 40 P HA -0.226 nan 4.420 nan 0.000 0.216 40 P C 1.196 178.538 177.300 0.070 0.000 1.153 40 P CA 1.594 64.722 63.100 0.048 0.000 0.858 40 P CB 0.332 32.048 31.700 0.027 0.000 0.789 41 Q N -0.591 119.261 119.800 0.087 0.000 2.268 41 Q HA -0.161 4.180 4.340 0.002 0.000 0.210 41 Q C 2.146 178.277 176.000 0.218 0.000 0.988 41 Q CA 0.999 56.886 55.803 0.139 0.000 0.883 41 Q CB -1.466 27.347 28.738 0.126 0.000 0.911 41 Q HN 0.177 nan 8.270 nan 0.000 0.430 42 L N 1.302 122.647 121.223 0.202 0.000 2.021 42 L HA -0.273 4.068 4.340 0.002 0.000 0.215 42 L C 2.155 179.065 176.870 0.066 0.000 1.074 42 L CA 2.258 57.175 54.840 0.129 0.000 0.760 42 L CB -0.929 41.187 42.059 0.096 0.000 0.889 42 L HN 0.408 nan 8.230 nan 0.000 0.433 43 K N -1.237 119.197 120.400 0.057 0.000 2.286 43 K HA -0.202 4.119 4.320 0.002 0.000 0.203 43 K C 0.685 177.305 176.600 0.032 0.000 1.045 43 K CA 1.867 58.174 56.287 0.034 0.000 0.935 43 K CB -0.357 32.161 32.500 0.030 0.000 0.737 43 K HN 0.359 nan 8.250 nan 0.000 0.460 44 D N 0.133 120.563 120.400 0.051 0.000 2.349 44 D HA 0.091 4.732 4.640 0.002 0.000 0.214 44 D C 1.454 177.777 176.300 0.038 0.000 1.063 44 D CA 0.130 54.158 54.000 0.045 0.000 0.847 44 D CB 0.449 41.285 40.800 0.060 0.000 0.933 44 D HN 0.227 nan 8.370 nan 0.000 0.513 45 I N 0.172 120.757 120.570 0.025 0.000 3.616 45 I HA 0.256 4.427 4.170 0.002 0.000 0.296 45 I C 0.726 176.820 176.117 -0.038 0.000 1.226 45 I CA 0.321 61.611 61.300 -0.018 0.000 1.394 45 I CB 0.372 38.333 38.000 -0.066 0.000 1.171 45 I HN -0.209 nan 8.210 nan 0.000 0.442 46 A N 0.553 123.354 122.820 -0.032 0.000 2.610 46 A HA 0.542 4.863 4.320 0.002 0.000 0.291 46 A C -1.031 176.536 177.584 -0.029 0.000 1.086 46 A CA -0.595 51.418 52.037 -0.040 0.000 0.677 46 A CB 0.946 19.910 19.000 -0.060 0.000 1.278 46 A HN 0.089 nan 8.150 nan 0.000 0.414 47 N N 1.024 119.703 118.700 -0.035 0.000 2.521 47 N HA 0.352 5.093 4.740 0.002 0.000 0.236 47 N C -0.634 174.853 175.510 -0.039 0.000 1.067 47 N CA 0.073 53.105 53.050 -0.030 0.000 0.939 47 N CB 1.206 39.674 38.487 -0.031 0.000 1.201 47 N HN 0.380 nan 8.380 nan 0.000 0.511 48 V N 2.731 122.628 119.914 -0.028 0.000 2.649 48 V HA 0.231 4.352 4.120 0.002 0.000 0.292 48 V C 0.461 176.541 176.094 -0.023 0.000 1.055 48 V CA -0.225 62.058 62.300 -0.029 0.000 1.023 48 V CB 0.978 32.793 31.823 -0.013 0.000 0.992 48 V HN 0.366 nan 8.190 nan 0.000 0.480 49 K N 3.392 123.776 120.400 -0.026 0.000 2.507 49 K HA 0.590 4.912 4.320 0.002 0.000 0.252 49 K C -0.125 176.475 176.600 -0.001 0.000 0.943 49 K CA -0.435 55.842 56.287 -0.016 0.000 0.808 49 K CB 2.349 34.833 32.500 -0.027 0.000 1.142 49 K HN 0.839 nan 8.250 nan 0.000 0.426 50 G N 2.253 111.061 108.800 0.013 0.000 2.400 50 G HA2 0.540 4.502 3.960 0.002 0.000 0.333 50 G HA3 0.540 4.502 3.960 0.002 0.000 0.333 50 G C -0.901 174.019 174.900 0.034 0.000 1.143 50 G CA -0.376 44.740 45.100 0.027 0.000 0.914 50 G HN 0.542 nan 8.290 nan 0.000 0.480 51 E N 0.327 120.555 120.200 0.046 0.000 2.321 51 E HA 0.230 4.581 4.350 0.002 0.000 0.278 51 E C -1.347 175.282 176.600 0.049 0.000 0.902 51 E CA -0.867 55.562 56.400 0.048 0.000 0.758 51 E CB 2.624 32.358 29.700 0.058 0.000 1.213 51 E HN 0.368 nan 8.360 nan 0.000 0.426 52 Q N 1.856 121.680 119.800 0.040 0.000 2.303 52 Q HA 0.238 4.579 4.340 0.002 0.000 0.257 52 Q C -0.294 175.727 176.000 0.036 0.000 0.941 52 Q CA -0.033 55.791 55.803 0.036 0.000 0.931 52 Q CB 1.518 30.273 28.738 0.027 0.000 1.215 52 Q HN 0.493 nan 8.270 nan 0.000 0.437 53 V N 3.791 123.728 119.914 0.040 0.000 2.436 53 V HA 0.157 4.279 4.120 0.002 0.000 0.240 53 V C 0.482 176.590 176.094 0.024 0.000 1.040 53 V CA 1.128 63.451 62.300 0.038 0.000 1.052 53 V CB 0.305 32.159 31.823 0.051 0.000 0.707 53 V HN 0.704 nan 8.190 nan 0.000 0.469 54 V N -2.775 117.150 119.914 0.017 0.000 3.203 54 V HA 0.691 4.812 4.120 0.002 0.000 0.305 54 V C -1.337 174.757 176.094 -0.001 0.000 1.361 54 V CA -0.913 61.388 62.300 0.002 0.000 1.066 54 V CB 2.146 33.962 31.823 -0.012 0.000 1.085 54 V HN 0.157 nan 8.190 nan 0.000 0.456 55 N N 0.676 119.371 118.700 -0.009 0.000 2.725 55 N HA 0.553 5.294 4.740 0.002 0.000 0.248 55 N C -1.414 174.086 175.510 -0.016 0.000 1.402 55 N CA -0.105 52.942 53.050 -0.006 0.000 0.766 55 N CB 0.694 39.184 38.487 0.006 0.000 1.223 55 N HN 0.917 nan 8.380 nan 0.000 0.515 56 I N -0.304 120.246 120.570 -0.034 0.000 2.846 56 I HA 0.650 4.821 4.170 0.002 0.000 0.307 56 I C 0.479 176.567 176.117 -0.047 0.000 1.053 56 I CA -1.043 60.229 61.300 -0.045 0.000 1.050 56 I CB 1.879 39.839 38.000 -0.067 0.000 1.239 56 I HN 0.364 nan 8.210 nan 0.000 0.439 57 G N 1.578 110.355 108.800 -0.038 0.000 2.390 57 G HA2 0.198 4.159 3.960 0.002 0.000 0.270 57 G HA3 0.198 4.159 3.960 0.002 0.000 0.270 57 G C 0.855 175.724 174.900 -0.051 0.000 1.211 57 G CA 0.019 45.106 45.100 -0.021 0.000 0.842 57 G HN 0.768 nan 8.290 nan 0.000 0.519 58 S N 1.156 116.823 115.700 -0.055 0.000 2.584 58 S HA -0.179 4.293 4.470 0.002 0.000 0.240 58 S C 1.879 176.480 174.600 0.001 0.000 0.975 58 S CA 1.276 59.431 58.200 -0.075 0.000 0.949 58 S CB -0.104 63.077 63.200 -0.032 0.000 0.761 58 S HN 0.759 nan 8.310 nan 0.000 0.536 59 Q N 1.111 120.910 119.800 -0.001 0.000 2.369 59 Q HA -0.055 4.286 4.340 0.002 0.000 0.206 59 Q C 0.060 176.038 176.000 -0.037 0.000 0.963 59 Q CA 1.173 56.973 55.803 -0.004 0.000 0.894 59 Q CB -0.466 28.267 28.738 -0.009 0.000 0.965 59 Q HN 0.515 nan 8.270 nan 0.000 0.475 60 D N 0.580 120.946 120.400 -0.056 0.000 2.388 60 D HA 0.140 4.781 4.640 0.002 0.000 0.221 60 D C 0.200 176.428 176.300 -0.120 0.000 1.133 60 D CA -0.275 53.676 54.000 -0.082 0.000 0.831 60 D CB 0.048 40.804 40.800 -0.074 0.000 0.962 60 D HN 0.212 nan 8.370 nan 0.000 0.502 61 M N 2.106 121.633 119.600 -0.121 0.000 2.245 61 M HA 0.086 4.567 4.480 0.002 0.000 0.312 61 M C 0.032 176.122 176.300 -0.350 0.000 1.070 61 M CA 0.314 55.506 55.300 -0.179 0.000 1.162 61 M CB 0.290 32.868 32.600 -0.037 0.000 1.448 61 M HN 0.098 nan 8.290 nan 0.000 0.446 62 N N -0.214 118.146 118.700 -0.566 0.000 3.308 62 N HA 0.352 5.093 4.740 0.002 0.000 0.276 62 N C -0.728 174.219 175.510 -0.939 0.000 1.533 62 N CA -0.585 52.055 53.050 -0.684 0.000 0.878 62 N CB 0.164 38.433 38.487 -0.362 0.000 1.566 62 N HN 0.483 nan 8.380 nan 0.000 0.546 63 D N -0.263 119.725 120.400 -0.686 0.000 2.104 63 D HA -0.115 4.526 4.640 0.002 0.000 0.194 63 D C 0.851 177.016 176.300 -0.225 0.000 0.994 63 D CA 1.652 55.380 54.000 -0.453 0.000 0.830 63 D CB -0.603 40.048 40.800 -0.248 0.000 0.959 63 D HN 0.619 nan 8.370 nan 0.000 0.452 64 N N -0.024 118.569 118.700 -0.178 0.000 2.166 64 N HA -0.109 4.632 4.740 0.002 0.000 0.186 64 N C 1.877 177.361 175.510 -0.044 0.000 1.019 64 N CA 0.754 53.755 53.050 -0.081 0.000 0.856 64 N CB 0.049 38.492 38.487 -0.073 0.000 0.993 64 N HN -0.005 nan 8.380 nan 0.000 0.426 65 V N -0.055 119.810 119.914 -0.081 0.000 2.358 65 V HA -0.174 3.947 4.120 0.002 0.000 0.246 65 V C 1.761 177.947 176.094 0.153 0.000 1.047 65 V CA 1.233 63.542 62.300 0.016 0.000 1.035 65 V CB -0.606 31.215 31.823 -0.002 0.000 0.658 65 V HN 0.430 nan 8.190 nan 0.000 0.452 66 W N -0.416 120.767 121.300 -0.194 0.000 2.333 66 W HA -0.131 4.529 4.660 0.001 0.000 0.316 66 W C 2.252 178.721 176.519 -0.083 0.000 1.215 66 W CA 0.704 57.846 57.345 -0.338 0.000 1.278 66 W CB -1.418 27.437 29.460 -1.008 0.000 1.154 66 W HN 0.178 nan 8.180 nan 0.000 0.486 67 L N 0.152 121.485 121.223 0.183 0.000 2.012 67 L HA -0.217 4.124 4.340 0.002 0.000 0.210 67 L C 2.399 179.358 176.870 0.147 0.000 1.073 67 L CA 2.330 57.294 54.840 0.207 0.000 0.748 67 L CB -1.732 40.406 42.059 0.131 0.000 0.891 67 L HN -0.039 nan 8.230 nan 0.000 0.431 68 T N -0.314 114.302 114.554 0.103 0.000 2.665 68 T HA -0.237 4.114 4.350 0.002 0.000 0.268 68 T C 2.040 176.783 174.700 0.071 0.000 1.035 68 T CA 1.664 63.806 62.100 0.071 0.000 1.151 68 T CB -0.376 68.524 68.868 0.054 0.000 0.862 68 T HN 0.219 nan 8.240 nan 0.000 0.438 69 L N 0.442 121.725 121.223 0.099 0.000 2.093 69 L HA -0.033 4.308 4.340 0.002 0.000 0.208 69 L C 3.019 179.898 176.870 0.016 0.000 1.085 69 L CA 1.058 55.934 54.840 0.060 0.000 0.755 69 L CB -0.637 41.478 42.059 0.093 0.000 0.904 69 L HN 0.252 nan 8.230 nan 0.000 0.435 70 A N 0.456 123.329 122.820 0.089 0.000 1.858 70 A HA -0.219 4.102 4.320 0.002 0.000 0.216 70 A C 2.307 179.874 177.584 -0.028 0.000 1.190 70 A CA 1.737 53.785 52.037 0.018 0.000 0.617 70 A CB -0.355 18.698 19.000 0.087 0.000 0.827 70 A HN 0.310 nan 8.150 nan 0.000 0.443 71 K N -0.425 119.986 120.400 0.018 0.000 2.057 71 K HA -0.180 4.141 4.320 0.002 0.000 0.207 71 K C 2.172 178.764 176.600 -0.014 0.000 1.049 71 K CA 1.716 58.006 56.287 0.005 0.000 0.931 71 K CB -0.145 32.371 32.500 0.027 0.000 0.714 71 K HN 0.348 nan 8.250 nan 0.000 0.440 72 K N 1.449 121.838 120.400 -0.018 0.000 2.057 72 K HA -0.061 4.261 4.320 0.002 0.000 0.207 72 K C 1.804 178.359 176.600 -0.076 0.000 1.049 72 K CA 1.167 57.445 56.287 -0.015 0.000 0.931 72 K CB -0.080 32.423 32.500 0.006 0.000 0.714 72 K HN 0.078 nan 8.250 nan 0.000 0.440 73 I N 0.760 121.175 120.570 -0.258 0.000 2.315 73 I HA -0.251 3.920 4.170 0.002 0.000 0.248 73 I C 1.682 177.645 176.117 -0.256 0.000 1.117 73 I CA 0.824 61.749 61.300 -0.625 0.000 1.404 73 I CB -0.370 37.172 38.000 -0.764 0.000 1.071 73 I HN 0.223 nan 8.210 nan 0.000 0.419 74 N N 0.501 119.116 118.700 -0.142 0.000 2.142 74 N HA -0.124 4.617 4.740 0.002 0.000 0.186 74 N C 1.884 177.398 175.510 0.006 0.000 1.023 74 N CA 1.676 54.693 53.050 -0.055 0.000 0.852 74 N CB -0.544 37.910 38.487 -0.056 0.000 0.998 74 N HN 0.251 nan 8.380 nan 0.000 0.424 75 T N 1.333 115.896 114.554 0.015 0.000 2.701 75 T HA -0.082 4.270 4.350 0.002 0.000 0.263 75 T C 0.615 175.367 174.700 0.087 0.000 1.040 75 T CA 1.262 63.388 62.100 0.042 0.000 1.147 75 T CB -0.241 68.649 68.868 0.036 0.000 0.865 75 T HN 0.200 nan 8.240 nan 0.000 0.426 76 D N 0.279 120.769 120.400 0.150 0.000 2.319 76 D HA 0.127 4.768 4.640 0.002 0.000 0.230 76 D C 1.742 178.235 176.300 0.322 0.000 1.094 76 D CA -0.076 54.058 54.000 0.224 0.000 0.856 76 D CB -0.707 40.253 40.800 0.266 0.000 0.915 76 D HN 0.313 nan 8.370 nan 0.000 0.517 77 c N 1.974 120.752 118.600 0.297 0.000 2.388 77 c HA -0.192 4.379 4.570 0.002 0.000 0.277 77 c C 2.253 176.429 174.090 0.144 0.000 1.210 77 c CA 1.631 58.144 56.329 0.306 0.000 1.743 77 c CB -0.648 41.968 42.510 0.176 0.000 2.047 77 c HN 0.478 nan 8.230 nan 0.000 0.458 78 D N 0.006 120.456 120.400 0.084 0.000 2.263 78 D HA -0.171 4.470 4.640 0.002 0.000 0.208 78 D C 1.421 177.728 176.300 0.012 0.000 0.971 78 D CA 1.004 55.026 54.000 0.036 0.000 0.867 78 D CB -0.587 40.231 40.800 0.030 0.000 0.929 78 D HN 0.598 nan 8.370 nan 0.000 0.492 79 K N -0.131 120.277 120.400 0.013 0.000 2.437 79 K HA 0.120 4.442 4.320 0.002 0.000 0.198 79 K C 0.422 176.976 176.600 -0.077 0.000 1.024 79 K CA 0.027 56.303 56.287 -0.018 0.000 1.148 79 K CB 0.745 33.247 32.500 0.003 0.000 0.860 79 K HN 0.013 nan 8.250 nan 0.000 0.515 80 T N -0.973 113.508 114.554 -0.121 0.000 2.769 80 T HA 0.108 4.459 4.350 0.002 0.000 0.306 80 T C -0.923 173.654 174.700 -0.204 0.000 1.400 80 T CA -0.700 61.265 62.100 -0.225 0.000 1.007 80 T CB 1.531 70.124 68.868 -0.457 0.000 1.392 80 T HN -0.115 nan 8.240 nan 0.000 0.500 81 D N 0.357 120.639 120.400 -0.197 0.000 2.354 81 D HA 0.341 4.982 4.640 0.002 0.000 0.209 81 D C 0.821 177.036 176.300 -0.140 0.000 1.015 81 D CA 0.744 54.664 54.000 -0.134 0.000 0.867 81 D CB 0.700 41.444 40.800 -0.094 0.000 0.933 81 D HN 0.843 nan 8.370 nan 0.000 0.520 82 G N -0.116 108.532 108.800 -0.254 0.000 2.377 82 G HA2 0.384 4.345 3.960 0.002 0.000 0.297 82 G HA3 0.384 4.345 3.960 0.002 0.000 0.297 82 G C -1.755 172.972 174.900 -0.288 0.000 1.547 82 G CA -0.931 44.081 45.100 -0.148 0.000 0.833 82 G HN -0.089 nan 8.290 nan 0.000 0.583 83 F N -0.268 119.666 119.950 -0.028 0.000 2.538 83 F HA 0.773 5.300 4.527 0.001 0.000 0.325 83 F C 0.278 176.060 175.800 -0.029 0.000 1.066 83 F CA -1.088 56.898 58.000 -0.023 0.000 0.946 83 F CB 2.640 41.629 39.000 -0.017 0.000 1.199 83 F HN 0.302 nan 8.300 nan 0.000 0.473 84 V N 3.846 123.861 119.914 0.169 0.000 2.531 84 V HA 0.472 4.593 4.120 0.002 0.000 0.301 84 V C -0.482 175.670 176.094 0.097 0.000 1.034 84 V CA -0.710 61.639 62.300 0.082 0.000 0.865 84 V CB 2.002 33.841 31.823 0.027 0.000 0.995 84 V HN 0.544 nan 8.190 nan 0.000 0.424 85 I N 4.305 124.916 120.570 0.068 0.000 2.410 85 I HA 0.362 4.533 4.170 0.002 0.000 0.286 85 I C 0.415 176.582 176.117 0.082 0.000 1.009 85 I CA -0.403 60.946 61.300 0.082 0.000 1.111 85 I CB 2.247 40.288 38.000 0.069 0.000 1.262 85 I HN 0.694 nan 8.210 nan 0.000 0.443 86 T N 2.437 117.048 114.554 0.095 0.000 2.869 86 T HA 0.404 4.755 4.350 0.002 0.000 0.295 86 T C -0.445 174.357 174.700 0.170 0.000 0.987 86 T CA -0.285 61.875 62.100 0.100 0.000 1.109 86 T CB 1.299 70.210 68.868 0.071 0.000 0.932 86 T HN 0.598 nan 8.240 nan 0.000 0.518 87 H N 0.756 119.846 119.070 0.033 0.000 3.042 87 H HA 0.449 5.006 4.556 0.002 0.000 0.346 87 H C 0.143 175.512 175.328 0.067 0.000 1.294 87 H CA -0.278 55.802 56.048 0.053 0.000 1.141 87 H CB 1.640 31.430 29.762 0.047 0.000 1.872 87 H HN 1.036 nan 8.280 nan 0.000 0.541 88 G N 0.257 109.119 108.800 0.103 0.000 2.544 88 G HA2 0.177 4.138 3.960 0.002 0.000 0.242 88 G HA3 0.177 4.138 3.960 0.002 0.000 0.242 88 G C 1.115 176.227 174.900 0.354 0.000 1.247 88 G CA 0.317 45.525 45.100 0.180 0.000 0.840 88 G HN 0.671 nan 8.290 nan 0.000 0.578 89 T N -1.296 113.449 114.554 0.318 0.000 2.985 89 T HA -0.078 4.273 4.350 0.002 0.000 0.266 89 T C 1.526 176.472 174.700 0.409 0.000 1.076 89 T CA 1.445 63.824 62.100 0.464 0.000 1.135 89 T CB -0.140 69.027 68.868 0.499 0.000 0.890 89 T HN 0.355 nan 8.240 nan 0.000 0.480 90 D N 2.681 123.240 120.400 0.265 0.000 2.127 90 D HA -0.108 4.533 4.640 0.002 0.000 0.190 90 D C 2.052 178.488 176.300 0.227 0.000 1.000 90 D CA 2.344 56.458 54.000 0.191 0.000 0.839 90 D CB -0.651 40.224 40.800 0.125 0.000 0.955 90 D HN 0.719 nan 8.370 nan 0.000 0.446 91 T N -2.773 111.958 114.554 0.295 0.000 3.228 91 T HA 0.264 4.615 4.350 0.002 0.000 0.278 91 T C 1.408 176.329 174.700 0.368 0.000 1.014 91 T CA -0.219 62.078 62.100 0.328 0.000 0.904 91 T CB -0.063 68.988 68.868 0.305 0.000 1.110 91 T HN -0.014 nan 8.240 nan 0.000 0.541 92 M N 2.553 122.332 119.600 0.299 0.000 2.082 92 M HA -0.184 4.298 4.480 0.002 0.000 0.258 92 M C 2.375 178.652 176.300 -0.038 0.000 1.069 92 M CA 2.410 57.681 55.300 -0.048 0.000 1.102 92 M CB -0.248 32.323 32.600 -0.048 0.000 1.336 92 M HN 0.503 nan 8.290 nan 0.000 0.404 93 E N -0.473 119.814 120.200 0.144 0.000 2.267 93 E HA -0.250 4.102 4.350 0.002 0.000 0.197 93 E C 1.436 178.111 176.600 0.126 0.000 0.998 93 E CA 1.705 58.185 56.400 0.134 0.000 0.830 93 E CB -0.531 29.287 29.700 0.197 0.000 0.751 93 E HN 0.725 nan 8.360 nan 0.000 0.491 94 E N 0.636 120.946 120.200 0.184 0.000 2.060 94 E HA -0.045 4.306 4.350 0.002 0.000 0.189 94 E C 2.068 178.678 176.600 0.016 0.000 0.974 94 E CA 1.412 57.955 56.400 0.238 0.000 0.808 94 E CB 0.051 30.036 29.700 0.474 0.000 0.768 94 E HN 0.226 nan 8.360 nan 0.000 0.453 95 T N 1.299 115.872 114.554 0.032 0.000 2.777 95 T HA -0.131 4.220 4.350 0.002 0.000 0.266 95 T C 2.069 176.624 174.700 -0.243 0.000 1.040 95 T CA 1.141 63.080 62.100 -0.267 0.000 1.141 95 T CB -0.238 68.628 68.868 -0.003 0.000 0.868 95 T HN 0.215 nan 8.240 nan 0.000 0.444 96 A N 0.723 123.446 122.820 -0.162 0.000 1.908 96 A HA -0.136 4.186 4.320 0.002 0.000 0.218 96 A C 2.138 179.693 177.584 -0.048 0.000 1.181 96 A CA 1.566 53.531 52.037 -0.120 0.000 0.627 96 A CB -0.989 17.950 19.000 -0.101 0.000 0.818 96 A HN 0.534 nan 8.150 nan 0.000 0.445 97 Y N -0.951 119.255 120.300 -0.156 0.000 2.200 97 Y HA -0.133 4.418 4.550 0.002 0.000 0.290 97 Y C 1.988 177.755 175.900 -0.222 0.000 1.137 97 Y CA 1.164 59.175 58.100 -0.147 0.000 1.163 97 Y CB -0.817 37.588 38.460 -0.091 0.000 0.988 97 Y HN 0.355 nan 8.280 nan 0.000 0.518 98 F N 0.222 119.846 119.950 -0.542 0.000 2.126 98 F HA -0.259 4.269 4.527 0.002 0.000 0.299 98 F C 1.880 177.358 175.800 -0.537 0.000 1.096 98 F CA 1.883 59.434 58.000 -0.747 0.000 1.255 98 F CB -0.494 37.708 39.000 -1.331 0.000 0.997 98 F HN 0.025 nan 8.300 nan 0.000 0.479 99 L N -0.322 120.693 121.223 -0.346 0.000 2.217 99 L HA -0.142 4.199 4.340 0.002 0.000 0.211 99 L C 1.952 178.637 176.870 -0.309 0.000 1.107 99 L CA 1.213 55.863 54.840 -0.315 0.000 0.783 99 L CB -0.776 41.178 42.059 -0.175 0.000 0.919 99 L HN 0.098 nan 8.230 nan 0.000 0.442 100 D N 0.090 120.328 120.400 -0.271 0.000 2.218 100 D HA -0.155 4.486 4.640 0.002 0.000 0.204 100 D C 1.886 178.074 176.300 -0.186 0.000 0.976 100 D CA 1.043 54.937 54.000 -0.177 0.000 0.853 100 D CB 0.290 41.058 40.800 -0.052 0.000 0.939 100 D HN 0.066 nan 8.370 nan 0.000 0.481 101 L N -0.841 120.158 121.223 -0.374 0.000 2.463 101 L HA 0.184 4.525 4.340 0.002 0.000 0.219 101 L C 2.113 178.804 176.870 -0.298 0.000 1.088 101 L CA 0.885 55.520 54.840 -0.342 0.000 0.849 101 L CB -0.111 41.559 42.059 -0.648 0.000 1.012 101 L HN -0.024 nan 8.230 nan 0.000 0.468 102 T N -1.771 112.517 114.554 -0.442 0.000 3.038 102 T HA 0.185 4.536 4.350 0.002 0.000 0.244 102 T C 0.609 175.149 174.700 -0.266 0.000 1.016 102 T CA 0.040 61.888 62.100 -0.420 0.000 1.098 102 T CB 0.439 68.785 68.868 -0.871 0.000 0.954 102 T HN -0.178 nan 8.240 nan 0.000 0.469 103 V N 3.438 123.207 119.914 -0.242 0.000 2.655 103 V HA 0.125 4.247 4.120 0.002 0.000 0.300 103 V C 0.966 176.991 176.094 -0.115 0.000 1.044 103 V CA 0.410 62.607 62.300 -0.172 0.000 1.095 103 V CB 1.054 32.765 31.823 -0.187 0.000 0.952 103 V HN 0.249 nan 8.190 nan 0.000 0.485 104 K N 2.000 122.347 120.400 -0.089 0.000 2.355 104 K HA 0.175 4.496 4.320 0.002 0.000 0.198 104 K C 0.316 176.900 176.600 -0.028 0.000 1.039 104 K CA 0.109 56.363 56.287 -0.055 0.000 1.075 104 K CB 0.262 32.730 32.500 -0.053 0.000 0.870 104 K HN 0.646 nan 8.250 nan 0.000 0.540 105 c N 2.654 121.238 118.600 -0.026 0.000 2.499 105 c HA 0.234 4.805 4.570 0.002 0.000 0.386 105 c C 0.827 174.931 174.090 0.022 0.000 1.293 105 c CA -0.365 55.974 56.329 0.017 0.000 1.884 105 c CB -0.381 42.146 42.510 0.028 0.000 2.509 105 c HN 0.347 nan 8.230 nan 0.000 0.566 106 D N 3.595 124.014 120.400 0.032 0.000 2.427 106 D HA 0.090 4.731 4.640 0.002 0.000 0.224 106 D C 0.317 176.634 176.300 0.029 0.000 1.157 106 D CA 0.199 54.215 54.000 0.027 0.000 0.828 106 D CB 0.398 41.216 40.800 0.029 0.000 0.974 106 D HN 0.615 nan 8.370 nan 0.000 0.498 107 K N 1.482 121.918 120.400 0.060 0.000 2.126 107 K HA 0.260 4.581 4.320 0.002 0.000 0.257 107 K C -2.495 174.146 176.600 0.069 0.000 1.007 107 K CA -1.623 54.700 56.287 0.061 0.000 0.928 107 K CB 0.571 33.127 32.500 0.092 0.000 1.013 107 K HN -0.188 nan 8.250 nan 0.000 0.473 108 P HA -0.082 nan 4.420 nan 0.000 0.261 108 P C -1.125 176.229 177.300 0.091 0.000 1.173 108 P CA 0.201 63.322 63.100 0.035 0.000 0.760 108 P CB 0.393 32.105 31.700 0.020 0.000 0.783 109 V N 5.173 125.118 119.914 0.051 0.000 2.419 109 V HA 0.255 4.376 4.120 0.002 0.000 0.287 109 V C -0.057 176.036 176.094 -0.001 0.000 1.017 109 V CA -0.529 61.807 62.300 0.059 0.000 0.844 109 V CB 1.985 33.801 31.823 -0.012 0.000 1.011 109 V HN 0.190 nan 8.190 nan 0.000 0.429 110 V N 5.849 125.769 119.914 0.011 0.000 2.495 110 V HA 0.565 4.687 4.120 0.002 0.000 0.298 110 V C -0.034 176.038 176.094 -0.037 0.000 1.031 110 V CA -0.506 61.778 62.300 -0.027 0.000 0.871 110 V CB 1.936 33.745 31.823 -0.023 0.000 0.988 110 V HN 0.790 nan 8.190 nan 0.000 0.432 111 M N 4.635 124.185 119.600 -0.083 0.000 2.404 111 M HA 0.770 5.251 4.480 0.002 0.000 0.338 111 M C -0.945 175.284 176.300 -0.118 0.000 1.150 111 M CA -0.798 54.442 55.300 -0.100 0.000 1.016 111 M CB 2.222 34.721 32.600 -0.168 0.000 1.672 111 M HN 0.477 nan 8.290 nan 0.000 0.448 112 V N 1.269 121.139 119.914 -0.072 0.000 3.087 112 V HA 0.997 5.118 4.120 0.002 0.000 0.306 112 V C -0.837 175.248 176.094 -0.016 0.000 1.187 112 V CA -0.063 62.194 62.300 -0.071 0.000 0.999 112 V CB 2.430 34.226 31.823 -0.045 0.000 1.049 112 V HN 1.014 nan 8.190 nan 0.000 0.431 113 G N 2.621 111.415 108.800 -0.009 0.000 2.782 113 G HA2 0.973 4.934 3.960 0.002 0.000 0.304 113 G HA3 0.973 4.934 3.960 0.002 0.000 0.304 113 G C -1.236 173.707 174.900 0.071 0.000 1.315 113 G CA -0.170 44.967 45.100 0.062 0.000 0.791 113 G HN 1.675 nan 8.290 nan 0.000 0.519 114 A N -0.865 122.014 122.820 0.098 0.000 2.520 114 A HA 0.624 4.945 4.320 0.002 0.000 0.298 114 A C 0.391 178.032 177.584 0.095 0.000 1.051 114 A CA -0.490 51.598 52.037 0.085 0.000 0.690 114 A CB 1.684 20.709 19.000 0.043 0.000 1.281 114 A HN 0.483 nan 8.150 nan 0.000 0.402 115 M N 0.356 120.010 119.600 0.091 0.000 2.435 115 M HA 0.124 4.606 4.480 0.002 0.000 0.265 115 M C 0.721 177.017 176.300 -0.005 0.000 1.104 115 M CA 1.195 56.539 55.300 0.074 0.000 1.140 115 M CB -0.616 32.035 32.600 0.086 0.000 1.372 115 M HN 0.691 nan 8.290 nan 0.000 0.456 116 R N 0.988 121.462 120.500 -0.043 0.000 2.532 116 R HA 0.370 4.711 4.340 0.002 0.000 0.295 116 R C -2.325 173.853 176.300 -0.203 0.000 0.968 116 R CA -1.760 54.270 56.100 -0.117 0.000 0.916 116 R CB 0.911 31.178 30.300 -0.054 0.000 1.124 116 R HN -0.032 nan 8.270 nan 0.000 0.463 117 P HA -0.055 nan 4.420 nan 0.000 0.268 117 P C 0.336 177.540 177.300 -0.160 0.000 1.205 117 P CA 0.056 62.926 63.100 -0.383 0.000 0.771 117 P CB 1.044 32.391 31.700 -0.589 0.000 0.858 118 S N 1.190 116.828 115.700 -0.103 0.000 2.440 118 S HA -0.161 4.310 4.470 0.002 0.000 0.238 118 S C 1.492 176.072 174.600 -0.033 0.000 1.010 118 S CA 1.757 59.932 58.200 -0.041 0.000 0.972 118 S CB -1.714 61.478 63.200 -0.014 0.000 0.774 118 S HN 0.662 nan 8.310 nan 0.000 0.501 119 T N -0.068 114.461 114.554 -0.042 0.000 3.129 119 T HA 0.244 4.596 4.350 0.002 0.000 0.251 119 T C 0.748 175.434 174.700 -0.024 0.000 1.117 119 T CA 0.129 62.217 62.100 -0.022 0.000 1.034 119 T CB -0.417 68.448 68.868 -0.005 0.000 0.968 119 T HN 0.554 nan 8.240 nan 0.000 0.526 120 S N 0.539 116.215 115.700 -0.041 0.000 2.687 120 S HA 0.674 5.145 4.470 0.002 0.000 0.283 120 S C 0.156 174.744 174.600 -0.020 0.000 1.170 120 S CA -1.055 57.127 58.200 -0.030 0.000 1.008 120 S CB 0.877 64.051 63.200 -0.044 0.000 1.026 120 S HN 0.336 nan 8.310 nan 0.000 0.541 121 M N 1.824 121.416 119.600 -0.013 0.000 2.252 121 M HA 0.077 4.558 4.480 0.002 0.000 0.321 121 M C 0.643 176.937 176.300 -0.010 0.000 1.070 121 M CA 0.637 55.930 55.300 -0.011 0.000 1.143 121 M CB 0.008 32.604 32.600 -0.007 0.000 1.498 121 M HN 1.000 nan 8.290 nan 0.000 0.445 122 S N 0.742 116.436 115.700 -0.009 0.000 3.521 122 S HA -0.176 4.295 4.470 0.002 0.000 0.362 122 S C 0.098 174.700 174.600 0.004 0.000 1.044 122 S CA 0.357 58.554 58.200 -0.004 0.000 1.091 122 S CB -1.731 61.469 63.200 -0.000 0.000 0.908 122 S HN 0.922 nan 8.310 nan 0.000 0.473 123 A N 1.528 124.348 122.820 -0.001 0.000 2.548 123 A HA 0.274 4.595 4.320 0.002 0.000 0.247 123 A C 1.311 178.916 177.584 0.035 0.000 1.067 123 A CA 0.411 52.450 52.037 0.003 0.000 0.757 123 A CB 0.242 19.238 19.000 -0.006 0.000 0.996 123 A HN 0.590 nan 8.150 nan 0.000 0.504 124 D N 2.947 123.376 120.400 0.047 0.000 2.346 124 D HA -0.019 4.623 4.640 0.002 0.000 0.206 124 D C 1.481 177.844 176.300 0.106 0.000 1.001 124 D CA 0.937 54.993 54.000 0.094 0.000 0.871 124 D CB -0.625 40.229 40.800 0.090 0.000 0.943 124 D HN 0.552 nan 8.370 nan 0.000 0.518 125 G N 2.267 111.110 108.800 0.071 0.000 2.491 125 G HA2 -0.230 3.731 3.960 0.002 0.000 0.218 125 G HA3 -0.230 3.731 3.960 0.002 0.000 0.218 125 G C -0.547 174.413 174.900 0.099 0.000 1.180 125 G CA 0.964 46.105 45.100 0.069 0.000 0.774 125 G HN 0.331 nan 8.290 nan 0.000 0.562 126 P HA -0.157 nan 4.420 nan 0.000 0.214 126 P C 1.610 179.056 177.300 0.243 0.000 1.163 126 P CA 0.862 64.046 63.100 0.141 0.000 0.889 126 P CB -0.164 31.593 31.700 0.096 0.000 0.790 127 F N -0.036 119.947 119.950 0.055 0.000 2.293 127 F HA -0.087 4.441 4.527 0.002 0.000 0.300 127 F C 1.764 177.640 175.800 0.126 0.000 1.086 127 F CA 1.034 59.087 58.000 0.089 0.000 1.375 127 F CB -0.909 38.114 39.000 0.038 0.000 1.045 127 F HN -0.171 nan 8.300 nan 0.000 0.516 128 N N 0.459 119.202 118.700 0.073 0.000 2.080 128 N HA -0.168 4.573 4.740 0.002 0.000 0.189 128 N C 1.982 177.476 175.510 -0.026 0.000 1.036 128 N CA 1.421 54.453 53.050 -0.030 0.000 0.846 128 N CB -0.930 37.570 38.487 0.021 0.000 1.015 128 N HN 0.315 nan 8.380 nan 0.000 0.423 129 L N 0.272 121.521 121.223 0.044 0.000 1.989 129 L HA -0.182 4.159 4.340 0.002 0.000 0.211 129 L C 2.162 179.056 176.870 0.040 0.000 1.071 129 L CA 1.635 56.500 54.840 0.042 0.000 0.749 129 L CB -1.112 40.989 42.059 0.071 0.000 0.890 129 L HN 0.207 nan 8.230 nan 0.000 0.431 130 Y N 0.694 120.989 120.300 -0.008 0.000 2.081 130 Y HA -0.346 4.205 4.550 0.002 0.000 0.280 130 Y C 2.404 178.249 175.900 -0.092 0.000 1.163 130 Y CA 2.521 60.617 58.100 -0.008 0.000 1.135 130 Y CB -0.587 37.935 38.460 0.105 0.000 0.970 130 Y HN 0.429 nan 8.280 nan 0.000 0.498 131 N N -0.384 118.212 118.700 -0.174 0.000 2.223 131 N HA -0.163 4.578 4.740 0.002 0.000 0.185 131 N C 1.919 177.298 175.510 -0.218 0.000 1.016 131 N CA 0.701 53.586 53.050 -0.276 0.000 0.863 131 N CB -0.299 37.974 38.487 -0.357 0.000 0.983 131 N HN 0.479 nan 8.380 nan 0.000 0.429 132 A N 0.598 123.322 122.820 -0.160 0.000 1.902 132 A HA -0.085 4.236 4.320 0.002 0.000 0.217 132 A C 2.345 179.855 177.584 -0.124 0.000 1.181 132 A CA 1.108 53.075 52.037 -0.116 0.000 0.623 132 A CB -0.626 18.329 19.000 -0.076 0.000 0.818 132 A HN 0.096 nan 8.150 nan 0.000 0.443 133 V N -0.565 119.251 119.914 -0.164 0.000 2.358 133 V HA -0.201 3.920 4.120 0.002 0.000 0.246 133 V C 2.562 178.534 176.094 -0.203 0.000 1.047 133 V CA 1.757 63.956 62.300 -0.170 0.000 1.035 133 V CB -0.727 30.991 31.823 -0.174 0.000 0.658 133 V HN 0.354 nan 8.190 nan 0.000 0.452 134 V N 0.288 120.017 119.914 -0.308 0.000 2.278 134 V HA -0.343 3.778 4.120 0.002 0.000 0.251 134 V C 2.593 178.601 176.094 -0.143 0.000 1.062 134 V CA 2.893 65.036 62.300 -0.262 0.000 1.038 134 V CB -1.018 30.611 31.823 -0.324 0.000 0.646 134 V HN 0.646 nan 8.190 nan 0.000 0.447 135 T N 0.134 114.613 114.554 -0.125 0.000 2.737 135 T HA -0.114 4.237 4.350 0.002 0.000 0.265 135 T C 1.970 176.659 174.700 -0.018 0.000 1.038 135 T CA 1.477 63.544 62.100 -0.056 0.000 1.144 135 T CB -0.456 68.379 68.868 -0.055 0.000 0.866 135 T HN 0.577 nan 8.240 nan 0.000 0.434 136 A N 1.054 123.849 122.820 -0.042 0.000 2.125 136 A HA 0.300 4.621 4.320 0.002 0.000 0.219 136 A C 2.334 179.897 177.584 -0.035 0.000 1.156 136 A CA 1.444 53.466 52.037 -0.025 0.000 0.671 136 A CB -0.621 18.364 19.000 -0.025 0.000 0.794 136 A HN 0.501 nan 8.150 nan 0.000 0.459 137 A N -1.028 121.761 122.820 -0.052 0.000 2.238 137 A HA 0.190 4.512 4.320 0.002 0.000 0.210 137 A C 0.655 178.225 177.584 -0.024 0.000 1.179 137 A CA 0.302 52.309 52.037 -0.050 0.000 0.827 137 A CB -0.058 18.899 19.000 -0.072 0.000 0.856 137 A HN 0.371 nan 8.150 nan 0.000 0.488 138 D N 0.257 120.656 120.400 -0.001 0.000 2.225 138 D HA 0.240 4.881 4.640 0.002 0.000 0.248 138 D C 1.181 177.507 176.300 0.042 0.000 1.096 138 D CA -0.209 53.812 54.000 0.035 0.000 0.863 138 D CB 1.524 42.364 40.800 0.068 0.000 1.156 138 D HN 0.166 nan 8.370 nan 0.000 0.450 139 K N 3.793 124.211 120.400 0.030 0.000 2.147 139 K HA -0.079 4.242 4.320 0.002 0.000 0.205 139 K C 1.511 178.116 176.600 0.009 0.000 1.049 139 K CA 1.673 57.968 56.287 0.013 0.000 0.936 139 K CB -0.547 31.958 32.500 0.008 0.000 0.722 139 K HN 0.231 nan 8.250 nan 0.000 0.446 140 A N 0.657 123.504 122.820 0.046 0.000 2.024 140 A HA -0.114 4.208 4.320 0.002 0.000 0.220 140 A C 2.155 179.655 177.584 -0.140 0.000 1.164 140 A CA 1.889 53.941 52.037 0.024 0.000 0.643 140 A CB -0.791 18.330 19.000 0.202 0.000 0.806 140 A HN 0.436 nan 8.150 nan 0.000 0.451 141 S N -0.395 115.308 115.700 0.004 0.000 2.489 141 S HA 0.325 4.796 4.470 0.002 0.000 0.228 141 S C 1.139 175.669 174.600 -0.117 0.000 0.995 141 S CA 0.324 58.485 58.200 -0.064 0.000 0.934 141 S CB -0.395 62.870 63.200 0.108 0.000 0.771 141 S HN 0.778 nan 8.310 nan 0.000 0.522 142 A N 1.949 124.722 122.820 -0.079 0.000 2.425 142 A HA 0.382 4.703 4.320 0.002 0.000 0.242 142 A C 0.824 178.359 177.584 -0.082 0.000 1.077 142 A CA -0.332 51.671 52.037 -0.057 0.000 0.781 142 A CB -0.063 18.919 19.000 -0.031 0.000 1.020 142 A HN 0.432 nan 8.150 nan 0.000 0.494 143 N N -0.466 118.207 118.700 -0.046 0.000 2.800 143 N HA -0.164 4.577 4.740 0.002 0.000 0.250 143 N C 0.258 175.757 175.510 -0.018 0.000 1.078 143 N CA 1.534 54.584 53.050 -0.000 0.000 0.804 143 N CB -0.692 37.795 38.487 -0.000 0.000 1.135 143 N HN 0.797 nan 8.380 nan 0.000 0.565 144 R N 0.656 121.058 120.500 -0.162 0.000 2.546 144 R HA 0.382 4.723 4.340 0.002 0.000 0.320 144 R C 1.215 177.202 176.300 -0.523 0.000 1.021 144 R CA 0.411 56.364 56.100 -0.245 0.000 1.088 144 R CB 0.669 30.826 30.300 -0.239 0.000 1.278 144 R HN 0.289 nan 8.270 nan 0.000 0.557 145 G N 0.806 109.151 108.800 -0.758 0.000 2.782 145 G HA2 -0.265 3.696 3.960 0.002 0.000 0.228 145 G HA3 -0.265 3.696 3.960 0.002 0.000 0.228 145 G C -0.295 174.405 174.900 -0.333 0.000 1.372 145 G CA -0.743 43.860 45.100 -0.828 0.000 0.862 145 G HN 0.022 nan 8.290 nan 0.000 0.547 146 V N 0.980 120.756 119.914 -0.230 0.000 2.529 146 V HA 0.391 4.512 4.120 0.002 0.000 0.292 146 V C 1.168 177.188 176.094 -0.123 0.000 1.028 146 V CA 0.399 62.611 62.300 -0.146 0.000 1.074 146 V CB 0.509 32.252 31.823 -0.134 0.000 0.958 146 V HN 0.629 nan 8.190 nan 0.000 0.481 147 L N 5.547 126.712 121.223 -0.098 0.000 2.330 147 L HA 0.758 5.099 4.340 0.002 0.000 0.271 147 L C -0.283 176.528 176.870 -0.100 0.000 1.013 147 L CA -0.877 53.916 54.840 -0.079 0.000 0.816 147 L CB 2.002 44.037 42.059 -0.040 0.000 1.287 147 L HN 0.534 nan 8.230 nan 0.000 0.435 148 V N 1.956 121.800 119.914 -0.117 0.000 2.487 148 V HA 0.621 4.742 4.120 0.002 0.000 0.298 148 V C -0.846 175.153 176.094 -0.159 0.000 1.028 148 V CA -0.345 61.846 62.300 -0.182 0.000 0.860 148 V CB 1.931 33.579 31.823 -0.292 0.000 0.991 148 V HN 0.437 nan 8.190 nan 0.000 0.427 149 V N 8.216 128.036 119.914 -0.158 0.000 2.378 149 V HA 0.701 4.822 4.120 0.002 0.000 0.288 149 V C -0.122 175.895 176.094 -0.128 0.000 1.016 149 V CA -0.348 61.874 62.300 -0.130 0.000 0.840 149 V CB 1.386 33.138 31.823 -0.118 0.000 0.994 149 V HN 0.921 nan 8.190 nan 0.000 0.431 150 M N 3.243 122.789 119.600 -0.090 0.000 2.421 150 M HA 0.421 4.902 4.480 0.002 0.000 0.287 150 M C 0.291 176.608 176.300 0.028 0.000 1.183 150 M CA -0.425 54.862 55.300 -0.021 0.000 0.916 150 M CB 1.699 34.321 32.600 0.037 0.000 1.701 150 M HN 0.828 nan 8.290 nan 0.000 0.470 151 N N 2.613 121.345 118.700 0.053 0.000 2.699 151 N HA -0.198 4.543 4.740 0.002 0.000 0.256 151 N C -0.864 174.688 175.510 0.071 0.000 0.993 151 N CA 1.078 54.179 53.050 0.085 0.000 0.759 151 N CB -0.458 38.103 38.487 0.123 0.000 0.906 151 N HN 0.799 nan 8.380 nan 0.000 0.541 152 D N -1.579 118.819 120.400 -0.004 0.000 3.012 152 D HA -0.144 4.497 4.640 0.002 0.000 0.222 152 D C -0.526 175.793 176.300 0.031 0.000 1.167 152 D CA 1.675 55.676 54.000 0.003 0.000 0.854 152 D CB -1.587 39.285 40.800 0.120 0.000 1.107 152 D HN 0.506 nan 8.370 nan 0.000 0.421 153 T N -0.605 113.926 114.554 -0.039 0.000 2.876 153 T HA 0.593 4.944 4.350 0.002 0.000 0.289 153 T C 0.111 174.710 174.700 -0.169 0.000 1.014 153 T CA -0.679 61.324 62.100 -0.163 0.000 0.986 153 T CB 2.827 71.622 68.868 -0.123 0.000 1.021 153 T HN -0.138 nan 8.240 nan 0.000 0.458 154 V N 4.137 123.920 119.914 -0.219 0.000 2.347 154 V HA 0.515 4.636 4.120 0.002 0.000 0.280 154 V C -0.418 175.616 176.094 -0.099 0.000 1.021 154 V CA -0.697 61.525 62.300 -0.130 0.000 0.847 154 V CB 0.626 32.384 31.823 -0.109 0.000 0.990 154 V HN 0.671 nan 8.190 nan 0.000 0.444 155 L N 4.690 125.870 121.223 -0.071 0.000 2.342 155 L HA 0.607 4.948 4.340 0.002 0.000 0.271 155 L C 0.138 176.988 176.870 -0.034 0.000 1.008 155 L CA -0.685 54.129 54.840 -0.044 0.000 0.818 155 L CB 1.894 43.936 42.059 -0.029 0.000 1.296 155 L HN 0.719 nan 8.230 nan 0.000 0.427 156 D N 1.030 121.419 120.400 -0.018 0.000 2.313 156 D HA 0.067 4.708 4.640 0.002 0.000 0.247 156 D C 0.892 177.177 176.300 -0.024 0.000 1.094 156 D CA -0.372 53.610 54.000 -0.031 0.000 0.925 156 D CB 2.092 42.880 40.800 -0.021 0.000 1.188 156 D HN 0.642 nan 8.370 nan 0.000 0.430 157 G N 0.955 109.739 108.800 -0.027 0.000 2.598 157 G HA2 -0.237 3.724 3.960 0.002 0.000 0.215 157 G HA3 -0.237 3.724 3.960 0.002 0.000 0.215 157 G C 1.523 176.445 174.900 0.036 0.000 1.131 157 G CA 0.218 45.320 45.100 0.003 0.000 0.785 157 G HN 0.584 nan 8.290 nan 0.000 0.539 158 R N -0.114 120.396 120.500 0.016 0.000 2.055 158 R HA -0.009 4.332 4.340 0.002 0.000 0.226 158 R C 1.863 178.062 176.300 -0.169 0.000 1.135 158 R CA 1.573 57.589 56.100 -0.140 0.000 0.959 158 R CB -0.156 30.109 30.300 -0.058 0.000 0.854 158 R HN 0.233 nan 8.270 nan 0.000 0.431 159 D N -0.252 120.125 120.400 -0.038 0.000 2.346 159 D HA -0.012 4.630 4.640 0.002 0.000 0.206 159 D C -0.105 176.215 176.300 0.034 0.000 1.001 159 D CA 0.016 54.025 54.000 0.015 0.000 0.871 159 D CB 0.369 41.229 40.800 0.101 0.000 0.943 159 D HN -0.047 nan 8.370 nan 0.000 0.518 160 V N 0.354 120.292 119.914 0.040 0.000 2.694 160 V HA 0.253 4.374 4.120 0.002 0.000 0.306 160 V C 0.158 176.341 176.094 0.148 0.000 1.054 160 V CA 0.888 63.249 62.300 0.102 0.000 1.161 160 V CB 0.976 32.847 31.823 0.080 0.000 0.916 160 V HN 0.199 nan 8.190 nan 0.000 0.490 161 T N 5.643 120.317 114.554 0.200 0.000 2.894 161 T HA 0.343 4.694 4.350 0.002 0.000 0.309 161 T C -0.875 173.845 174.700 0.033 0.000 1.208 161 T CA -0.817 61.372 62.100 0.149 0.000 1.016 161 T CB 1.384 70.289 68.868 0.062 0.000 1.192 161 T HN 0.871 nan 8.240 nan 0.000 0.491 162 K N 2.231 122.553 120.400 -0.130 0.000 2.284 162 K HA 0.330 4.651 4.320 0.002 0.000 0.287 162 K C 1.319 177.763 176.600 -0.259 0.000 1.081 162 K CA -0.006 55.949 56.287 -0.553 0.000 0.910 162 K CB 0.420 32.599 32.500 -0.536 0.000 1.088 162 K HN 0.737 nan 8.250 nan 0.000 0.478 163 T N 0.583 115.001 114.554 -0.227 0.000 3.065 163 T HA 0.040 4.392 4.350 0.002 0.000 0.252 163 T C 0.491 175.134 174.700 -0.094 0.000 1.099 163 T CA -0.032 62.001 62.100 -0.112 0.000 1.063 163 T CB -0.002 68.825 68.868 -0.068 0.000 0.948 163 T HN 0.505 nan 8.240 nan 0.000 0.506 164 N N 0.611 119.236 118.700 -0.124 0.000 2.235 164 N HA 0.167 4.909 4.740 0.002 0.000 0.293 164 N C 0.835 176.293 175.510 -0.087 0.000 1.083 164 N CA 0.194 53.195 53.050 -0.080 0.000 0.801 164 N CB 2.438 40.890 38.487 -0.058 0.000 1.559 164 N HN 0.196 nan 8.380 nan 0.000 0.472 165 T N -1.028 113.497 114.554 -0.048 0.000 2.995 165 T HA -0.006 4.345 4.350 0.002 0.000 0.269 165 T C 1.185 175.878 174.700 -0.010 0.000 1.091 165 T CA 1.303 63.385 62.100 -0.031 0.000 1.128 165 T CB 0.045 68.903 68.868 -0.016 0.000 0.891 165 T HN 0.476 nan 8.240 nan 0.000 0.492 166 T N 0.231 114.780 114.554 -0.008 0.000 2.992 166 T HA 0.189 4.540 4.350 0.002 0.000 0.255 166 T C -0.006 174.701 174.700 0.011 0.000 0.938 166 T CA -0.390 61.718 62.100 0.013 0.000 0.895 166 T CB 0.133 69.011 68.868 0.016 0.000 1.221 166 T HN 0.347 nan 8.240 nan 0.000 0.512 167 D N 2.115 122.514 120.400 -0.002 0.000 2.414 167 D HA 0.042 4.683 4.640 0.002 0.000 0.242 167 D C 1.803 178.119 176.300 0.026 0.000 1.129 167 D CA -0.022 53.984 54.000 0.009 0.000 0.885 167 D CB 1.689 42.490 40.800 0.001 0.000 1.198 167 D HN 0.144 nan 8.370 nan 0.000 0.437 168 V N 2.123 122.065 119.914 0.047 0.000 2.720 168 V HA -0.046 4.075 4.120 0.002 0.000 0.256 168 V C 1.534 177.687 176.094 0.098 0.000 1.082 168 V CA 1.631 63.978 62.300 0.077 0.000 1.101 168 V CB -0.959 30.910 31.823 0.078 0.000 0.693 168 V HN 0.538 nan 8.190 nan 0.000 0.479 169 A N -0.302 122.561 122.820 0.072 0.000 2.415 169 A HA 0.218 4.539 4.320 0.002 0.000 0.248 169 A C 1.950 179.563 177.584 0.048 0.000 1.299 169 A CA 0.749 52.835 52.037 0.082 0.000 0.899 169 A CB -0.671 18.372 19.000 0.072 0.000 0.997 169 A HN 0.484 nan 8.150 nan 0.000 0.506 170 T N -0.422 114.127 114.554 -0.009 0.000 2.699 170 T HA -0.111 4.240 4.350 0.002 0.000 0.268 170 T C 0.315 174.874 174.700 -0.236 0.000 1.036 170 T CA 1.125 63.131 62.100 -0.156 0.000 1.147 170 T CB -0.555 68.150 68.868 -0.271 0.000 0.862 170 T HN 0.316 nan 8.240 nan 0.000 0.446 171 F N 2.539 122.507 119.950 0.030 0.000 2.506 171 F HA 0.412 4.940 4.527 0.002 0.000 0.371 171 F C 0.765 176.576 175.800 0.017 0.000 1.078 171 F CA 0.109 58.122 58.000 0.021 0.000 1.195 171 F CB 0.492 39.500 39.000 0.014 0.000 1.099 171 F HN -0.009 nan 8.300 nan 0.000 0.548 172 K N 1.391 121.888 120.400 0.162 0.000 2.508 172 K HA 0.384 4.705 4.320 0.002 0.000 0.260 172 K C -0.981 175.676 176.600 0.096 0.000 0.949 172 K CA -1.000 55.350 56.287 0.105 0.000 0.834 172 K CB 2.217 34.752 32.500 0.058 0.000 1.365 172 K HN 0.237 nan 8.250 nan 0.000 0.437 173 S N 1.949 117.694 115.700 0.074 0.000 2.835 173 S HA 0.032 4.503 4.470 0.002 0.000 0.286 173 S C 1.480 176.111 174.600 0.051 0.000 1.194 173 S CA -0.529 57.712 58.200 0.069 0.000 1.031 173 S CB -0.005 63.236 63.200 0.067 0.000 1.216 173 S HN 0.519 nan 8.310 nan 0.000 0.502 174 V N 1.539 121.473 119.914 0.034 0.000 2.453 174 V HA -0.208 3.913 4.120 0.002 0.000 0.252 174 V C 1.649 177.716 176.094 -0.045 0.000 1.068 174 V CA 1.624 63.925 62.300 0.002 0.000 1.070 174 V CB -0.504 31.320 31.823 0.002 0.000 0.664 174 V HN 0.630 nan 8.190 nan 0.000 0.461 175 N N -0.551 118.108 118.700 -0.069 0.000 2.333 175 N HA 0.050 4.791 4.740 0.002 0.000 0.183 175 N C 1.518 176.759 175.510 -0.448 0.000 1.030 175 N CA 1.728 54.615 53.050 -0.273 0.000 0.867 175 N CB -0.098 38.257 38.487 -0.219 0.000 1.027 175 N HN 0.652 nan 8.380 nan 0.000 0.435 176 Y N 0.279 120.588 120.300 0.016 0.000 2.500 176 Y HA 0.400 4.951 4.550 0.002 0.000 0.246 176 Y C 1.243 177.157 175.900 0.025 0.000 1.146 176 Y CA 0.023 58.135 58.100 0.020 0.000 1.230 176 Y CB 0.662 39.131 38.460 0.016 0.000 1.214 176 Y HN 0.068 nan 8.280 nan 0.000 0.526 177 G N 1.541 110.415 108.800 0.124 0.000 2.795 177 G HA2 -0.175 3.786 3.960 0.002 0.000 0.664 177 G HA3 -0.175 3.786 3.960 0.002 0.000 0.664 177 G C -2.847 172.091 174.900 0.065 0.000 1.381 177 G CA -0.978 44.178 45.100 0.092 0.000 0.853 177 G HN 0.011 nan 8.290 nan 0.000 0.545 178 P HA 0.382 nan 4.420 nan 0.000 0.276 178 P C 1.200 178.466 177.300 -0.057 0.000 1.252 178 P CA -0.606 62.440 63.100 -0.091 0.000 0.802 178 P CB 0.879 32.397 31.700 -0.303 0.000 1.035 179 L N -0.601 120.600 121.223 -0.035 0.000 2.131 179 L HA 0.220 4.561 4.340 0.002 0.000 0.206 179 L C 1.475 178.424 176.870 0.132 0.000 1.087 179 L CA 1.338 56.235 54.840 0.094 0.000 0.767 179 L CB -0.644 41.517 42.059 0.169 0.000 0.917 179 L HN 0.603 nan 8.230 nan 0.000 0.441 180 G N -2.228 106.511 108.800 -0.102 0.000 2.550 180 G HA2 0.465 4.426 3.960 0.002 0.000 0.293 180 G HA3 0.465 4.426 3.960 0.002 0.000 0.293 180 G C -2.232 172.378 174.900 -0.483 0.000 1.402 180 G CA -0.489 44.480 45.100 -0.218 0.000 0.784 180 G HN -0.190 nan 8.290 nan 0.000 0.482 181 Y N -0.673 119.554 120.300 -0.120 0.000 2.499 181 Y HA 0.659 5.210 4.550 0.002 0.000 0.347 181 Y C 0.459 176.304 175.900 -0.092 0.000 0.987 181 Y CA -0.792 57.263 58.100 -0.076 0.000 1.044 181 Y CB 2.285 40.733 38.460 -0.021 0.000 1.245 181 Y HN 0.366 nan 8.280 nan 0.000 0.461 182 I N 2.621 123.249 120.570 0.096 0.000 2.359 182 I HA 0.357 4.528 4.170 0.002 0.000 0.294 182 I C -0.969 175.241 176.117 0.156 0.000 0.987 182 I CA -0.582 60.739 61.300 0.035 0.000 1.225 182 I CB 1.395 39.354 38.000 -0.068 0.000 1.366 182 I HN 0.641 nan 8.210 nan 0.000 0.466 183 H N 5.529 124.626 119.070 0.045 0.000 3.017 183 H HA 0.291 4.848 4.556 0.002 0.000 0.340 183 H C -0.334 175.044 175.328 0.084 0.000 1.014 183 H CA -0.490 55.605 56.048 0.078 0.000 1.341 183 H CB 0.863 30.659 29.762 0.057 0.000 1.739 183 H HN 0.615 nan 8.280 nan 0.000 0.506 184 N N 3.501 121.919 118.700 -0.469 0.000 2.735 184 N HA -0.171 4.570 4.740 0.002 0.000 0.248 184 N C 0.934 176.439 175.510 -0.009 0.000 1.083 184 N CA 1.794 54.714 53.050 -0.216 0.000 0.703 184 N CB -1.030 37.339 38.487 -0.197 0.000 1.005 184 N HN 1.189 nan 8.380 nan 0.000 0.550 185 G N -1.355 107.471 108.800 0.044 0.000 2.168 185 G HA2 -0.371 3.590 3.960 0.002 0.000 0.257 185 G HA3 -0.371 3.590 3.960 0.002 0.000 0.257 185 G C -0.027 174.875 174.900 0.004 0.000 0.997 185 G CA 0.926 46.054 45.100 0.046 0.000 0.708 185 G HN 0.523 nan 8.290 nan 0.000 0.520 186 K N -0.161 120.244 120.400 0.009 0.000 2.292 186 K HA 0.643 4.964 4.320 0.002 0.000 0.257 186 K C 0.112 176.703 176.600 -0.015 0.000 0.940 186 K CA -0.838 55.455 56.287 0.011 0.000 0.811 186 K CB 1.655 34.183 32.500 0.047 0.000 1.120 186 K HN 0.193 nan 8.250 nan 0.000 0.428 187 I N 2.176 122.698 120.570 -0.081 0.000 2.312 187 I HA 0.088 4.259 4.170 0.002 0.000 0.290 187 I C -0.281 175.730 176.117 -0.177 0.000 1.008 187 I CA -0.678 60.492 61.300 -0.216 0.000 1.226 187 I CB 1.108 38.803 38.000 -0.509 0.000 1.371 187 I HN 0.505 nan 8.210 nan 0.000 0.468 188 D N 6.860 127.209 120.400 -0.084 0.000 2.422 188 D HA 0.108 4.750 4.640 0.002 0.000 0.227 188 D C -1.002 175.302 176.300 0.007 0.000 1.190 188 D CA -0.034 53.975 54.000 0.015 0.000 0.905 188 D CB 0.175 41.023 40.800 0.080 0.000 1.034 188 D HN 0.158 nan 8.370 nan 0.000 0.507 189 Y N 2.217 122.550 120.300 0.055 0.000 2.383 189 Y HA 0.237 4.788 4.550 0.002 0.000 0.344 189 Y C 1.298 177.223 175.900 0.040 0.000 0.986 189 Y CA -0.167 57.952 58.100 0.032 0.000 1.175 189 Y CB 1.548 40.015 38.460 0.011 0.000 1.152 189 Y HN 0.379 nan 8.280 nan 0.000 0.511 190 Q N 2.733 122.666 119.800 0.222 0.000 2.149 190 Q HA 0.294 4.635 4.340 0.002 0.000 0.221 190 Q C -0.075 175.994 176.000 0.114 0.000 0.807 190 Q CA 0.002 55.892 55.803 0.144 0.000 1.000 190 Q CB 1.109 29.925 28.738 0.130 0.000 1.157 190 Q HN 0.506 nan 8.270 nan 0.000 0.487 191 R N -0.522 120.049 120.500 0.117 0.000 2.734 191 R HA 0.566 4.907 4.340 0.002 0.000 0.271 191 R C -1.024 175.292 176.300 0.027 0.000 1.021 191 R CA -0.424 55.716 56.100 0.067 0.000 0.893 191 R CB 1.771 32.114 30.300 0.073 0.000 1.244 191 R HN -0.104 nan 8.270 nan 0.000 0.464 192 T N 1.564 116.118 114.554 -0.001 0.000 2.982 192 T HA 0.480 4.831 4.350 0.002 0.000 0.321 192 T C -2.692 172.000 174.700 -0.013 0.000 1.229 192 T CA -1.256 60.826 62.100 -0.030 0.000 1.044 192 T CB 1.421 70.257 68.868 -0.053 0.000 1.184 192 T HN 0.325 nan 8.240 nan 0.000 0.477 193 P HA 0.347 nan 4.420 nan 0.000 0.268 193 P C 0.199 177.500 177.300 0.001 0.000 1.205 193 P CA -0.288 62.814 63.100 0.002 0.000 0.771 193 P CB 0.848 32.582 31.700 0.057 0.000 0.858 194 A N 3.762 126.540 122.820 -0.071 0.000 1.956 194 A HA 0.031 4.352 4.320 0.002 0.000 0.212 194 A C 1.085 178.614 177.584 -0.092 0.000 1.188 194 A CA 0.350 52.335 52.037 -0.088 0.000 0.675 194 A CB -0.166 18.763 19.000 -0.119 0.000 0.845 194 A HN 0.400 nan 8.150 nan 0.000 0.455 195 R N 1.488 121.941 120.500 -0.078 0.000 2.734 195 R HA 0.178 4.519 4.340 0.002 0.000 0.266 195 R C -0.407 175.860 176.300 -0.054 0.000 1.044 195 R CA 0.104 56.160 56.100 -0.074 0.000 1.128 195 R CB 0.047 30.335 30.300 -0.021 0.000 1.010 195 R HN 0.373 nan 8.270 nan 0.000 0.461 196 K N 3.112 123.443 120.400 -0.114 0.000 2.382 196 K HA 0.089 4.411 4.320 0.002 0.000 0.275 196 K C 0.474 177.120 176.600 0.076 0.000 1.009 196 K CA 0.173 56.384 56.287 -0.127 0.000 0.970 196 K CB 0.427 32.905 32.500 -0.037 0.000 0.934 196 K HN 0.735 nan 8.250 nan 0.000 0.479 197 H N -1.081 118.046 119.070 0.095 0.000 2.942 197 H HA 0.245 4.803 4.556 0.002 0.000 0.316 197 H C 0.496 175.818 175.328 -0.010 0.000 1.323 197 H CA -0.404 55.673 56.048 0.049 0.000 1.144 197 H CB 0.544 30.315 29.762 0.015 0.000 1.866 197 H HN 0.749 nan 8.280 nan 0.000 0.545 198 T N -0.316 114.346 114.554 0.181 0.000 12.930 198 T HA -0.415 3.936 4.350 0.002 0.000 0.400 198 T C 1.891 176.591 174.700 -0.000 0.000 1.463 198 T CA 3.504 65.639 62.100 0.058 0.000 2.252 198 T CB -2.248 66.683 68.868 0.105 0.000 2.673 198 T HN 1.045 nan 8.240 nan 0.000 0.523 199 S N 1.789 117.496 115.700 0.012 0.000 2.419 199 S HA -0.049 4.423 4.470 0.002 0.000 0.233 199 S C 1.422 175.989 174.600 -0.054 0.000 1.016 199 S CA 1.485 59.667 58.200 -0.029 0.000 0.974 199 S CB -0.485 62.705 63.200 -0.016 0.000 0.786 199 S HN 0.714 nan 8.310 nan 0.000 0.492 200 D N 2.190 122.554 120.400 -0.060 0.000 2.363 200 D HA 0.103 4.745 4.640 0.002 0.000 0.226 200 D C 0.976 177.253 176.300 -0.039 0.000 1.020 200 D CA 0.736 54.695 54.000 -0.068 0.000 0.892 200 D CB 0.084 40.816 40.800 -0.114 0.000 0.900 200 D HN 0.716 nan 8.370 nan 0.000 0.531 201 T N -2.414 112.084 114.554 -0.093 0.000 2.952 201 T HA 0.420 4.771 4.350 0.002 0.000 0.286 201 T C -2.136 172.330 174.700 -0.391 0.000 1.024 201 T CA -1.627 60.323 62.100 -0.250 0.000 1.029 201 T CB 2.890 71.576 68.868 -0.303 0.000 1.094 201 T HN -0.262 nan 8.240 nan 0.000 0.515 202 P HA 0.225 nan 4.420 nan 0.000 0.255 202 P C -0.422 176.507 177.300 -0.618 0.000 1.248 202 P CA -0.257 62.495 63.100 -0.581 0.000 0.807 202 P CB -0.133 31.185 31.700 -0.638 0.000 1.150 203 F N 1.664 121.454 119.950 -0.267 0.000 2.438 203 F HA 0.389 4.917 4.527 0.002 0.000 0.356 203 F C 0.787 176.463 175.800 -0.206 0.000 1.099 203 F CA -0.502 57.347 58.000 -0.250 0.000 1.185 203 F CB 0.292 39.088 39.000 -0.340 0.000 1.115 203 F HN -0.171 nan 8.300 nan 0.000 0.526 204 D N 2.128 122.533 120.400 0.008 0.000 2.686 204 D HA 0.350 4.992 4.640 0.002 0.000 0.249 204 D C 0.033 176.332 176.300 -0.001 0.000 1.260 204 D CA -0.607 53.376 54.000 -0.028 0.000 0.910 204 D CB 1.594 42.369 40.800 -0.040 0.000 1.323 204 D HN 0.286 nan 8.370 nan 0.000 0.561 205 V N 1.851 121.759 119.914 -0.010 0.000 3.621 205 V HA 0.129 4.250 4.120 0.002 0.000 0.285 205 V C 1.821 177.937 176.094 0.036 0.000 1.346 205 V CA 0.796 63.117 62.300 0.036 0.000 1.104 205 V CB -0.431 31.442 31.823 0.083 0.000 0.913 205 V HN 0.532 nan 8.190 nan 0.000 0.432 206 S N 1.975 117.682 115.700 0.013 0.000 2.380 206 S HA -0.288 4.183 4.470 0.002 0.000 0.229 206 S C 1.825 176.436 174.600 0.018 0.000 1.043 206 S CA 2.085 60.292 58.200 0.013 0.000 1.038 206 S CB -0.570 62.629 63.200 -0.001 0.000 0.872 206 S HN 0.731 nan 8.310 nan 0.000 0.456 207 K N 0.400 120.810 120.400 0.017 0.000 2.379 207 K HA 0.358 4.679 4.320 0.002 0.000 0.194 207 K C 0.164 176.779 176.600 0.024 0.000 1.031 207 K CA -0.112 56.185 56.287 0.017 0.000 1.037 207 K CB -0.027 32.480 32.500 0.012 0.000 0.824 207 K HN 0.373 nan 8.250 nan 0.000 0.516 208 L N 2.203 123.446 121.223 0.035 0.000 2.397 208 L HA 0.041 4.382 4.340 0.002 0.000 0.271 208 L C 0.691 177.587 176.870 0.043 0.000 1.148 208 L CA -0.129 54.737 54.840 0.043 0.000 0.825 208 L CB 0.748 42.845 42.059 0.062 0.000 1.117 208 L HN 0.269 nan 8.230 nan 0.000 0.456 209 N N 0.320 119.039 118.700 0.033 0.000 2.397 209 N HA 0.046 4.787 4.740 0.002 0.000 0.190 209 N C -0.472 175.048 175.510 0.015 0.000 1.099 209 N CA -0.377 52.686 53.050 0.022 0.000 0.876 209 N CB 0.549 39.044 38.487 0.013 0.000 1.143 209 N HN 0.690 nan 8.380 nan 0.000 0.468 210 E N -0.412 119.799 120.200 0.018 0.000 2.430 210 E HA 0.471 4.822 4.350 0.002 0.000 0.279 210 E C -1.621 174.993 176.600 0.022 0.000 1.003 210 E CA -1.016 55.386 56.400 0.004 0.000 0.801 210 E CB 1.252 30.941 29.700 -0.018 0.000 1.313 210 E HN -0.204 nan 8.360 nan 0.000 0.459 211 L N 0.905 122.135 121.223 0.012 0.000 2.319 211 L HA 0.547 4.888 4.340 0.002 0.000 0.267 211 L C -2.414 174.449 176.870 -0.011 0.000 1.011 211 L CA -2.411 52.448 54.840 0.032 0.000 0.818 211 L CB 0.800 42.903 42.059 0.074 0.000 1.316 211 L HN 0.531 nan 8.230 nan 0.000 0.432 212 P HA 0.065 nan 4.420 nan 0.000 0.266 212 P C -0.927 176.328 177.300 -0.075 0.000 1.195 212 P CA -0.219 62.864 63.100 -0.029 0.000 0.768 212 P CB 0.372 32.078 31.700 0.010 0.000 0.838 213 K N 2.413 122.700 120.400 -0.188 0.000 2.285 213 K HA 0.355 4.676 4.320 0.002 0.000 0.286 213 K C -0.846 175.634 176.600 -0.200 0.000 1.072 213 K CA -0.257 55.797 56.287 -0.388 0.000 0.913 213 K CB 0.168 32.215 32.500 -0.755 0.000 1.067 213 K HN 0.123 nan 8.250 nan 0.000 0.479 214 V N 2.754 122.706 119.914 0.062 0.000 2.483 214 V HA 0.608 4.729 4.120 0.002 0.000 0.297 214 V C 0.525 176.831 176.094 0.353 0.000 1.027 214 V CA -1.033 61.416 62.300 0.248 0.000 0.855 214 V CB 1.806 33.727 31.823 0.163 0.000 0.995 214 V HN 0.795 nan 8.190 nan 0.000 0.424 215 G N 3.985 113.000 108.800 0.358 0.000 2.509 215 G HA2 0.843 4.805 3.960 0.002 0.000 0.328 215 G HA3 0.843 4.805 3.960 0.002 0.000 0.328 215 G C -1.045 173.896 174.900 0.069 0.000 1.194 215 G CA -0.684 44.490 45.100 0.124 0.000 0.967 215 G HN 0.589 nan 8.290 nan 0.000 0.488 216 I N 0.039 120.630 120.570 0.035 0.000 2.498 216 I HA 0.370 4.541 4.170 0.002 0.000 0.290 216 I C -0.711 175.430 176.117 0.041 0.000 1.032 216 I CA -0.895 60.436 61.300 0.052 0.000 1.073 216 I CB 2.427 40.478 38.000 0.084 0.000 1.251 216 I HN 0.089 nan 8.210 nan 0.000 0.426 217 V N 5.971 125.914 119.914 0.049 0.000 2.555 217 V HA 0.368 4.490 4.120 0.002 0.000 0.302 217 V C -1.013 175.177 176.094 0.159 0.000 1.038 217 V CA -0.637 61.707 62.300 0.074 0.000 0.887 217 V CB 2.180 34.008 31.823 0.007 0.000 0.991 217 V HN 0.437 nan 8.190 nan 0.000 0.434 218 Y N 3.793 124.131 120.300 0.064 0.000 2.352 218 Y HA 0.486 5.037 4.550 0.002 0.000 0.326 218 Y C 0.281 176.285 175.900 0.174 0.000 1.166 218 Y CA -0.549 57.622 58.100 0.120 0.000 1.182 218 Y CB 1.511 40.061 38.460 0.150 0.000 1.216 218 Y HN 0.705 nan 8.280 nan 0.000 0.474 219 N N 3.284 121.903 118.700 -0.135 0.000 2.319 219 N HA 0.557 5.299 4.740 0.002 0.000 0.305 219 N C -1.784 173.715 175.510 -0.019 0.000 1.103 219 N CA -0.444 52.542 53.050 -0.107 0.000 0.815 219 N CB 1.804 40.220 38.487 -0.117 0.000 1.288 219 N HN 0.510 nan 8.380 nan 0.000 0.493 220 Y N -1.928 118.313 120.300 -0.097 0.000 2.818 220 Y HA 0.692 5.243 4.550 0.002 0.000 0.341 220 Y C -1.176 174.652 175.900 -0.119 0.000 1.283 220 Y CA -1.896 56.161 58.100 -0.073 0.000 1.075 220 Y CB 0.171 38.642 38.460 0.017 0.000 1.370 220 Y HN 0.496 nan 8.280 nan 0.000 0.448 221 A N 1.341 124.184 122.820 0.039 0.000 2.498 221 A HA 0.318 4.639 4.320 0.002 0.000 0.239 221 A C 0.557 177.933 177.584 -0.348 0.000 1.068 221 A CA 0.655 52.634 52.037 -0.095 0.000 0.766 221 A CB -0.916 18.100 19.000 0.027 0.000 1.003 221 A HN 1.164 nan 8.150 nan 0.000 0.497 222 N N -1.217 117.067 118.700 -0.692 0.000 2.747 222 N HA -0.158 4.583 4.740 0.002 0.000 0.249 222 N C 0.142 175.061 175.510 -0.985 0.000 1.107 222 N CA 0.508 53.108 53.050 -0.750 0.000 0.707 222 N CB -1.189 37.171 38.487 -0.211 0.000 1.054 222 N HN 1.272 nan 8.380 nan 0.000 0.555 223 A N 0.061 121.881 122.820 -1.666 0.000 2.498 223 A HA 0.376 4.697 4.320 0.002 0.000 0.239 223 A C 0.714 177.955 177.584 -0.572 0.000 1.068 223 A CA 0.638 51.853 52.037 -1.370 0.000 0.766 223 A CB 0.579 18.831 19.000 -1.247 0.000 1.003 223 A HN 0.424 nan 8.150 nan 0.000 0.497 224 S N 0.274 115.825 115.700 -0.250 0.000 2.565 224 S HA 0.297 4.768 4.470 0.002 0.000 0.274 224 S C 0.780 175.380 174.600 -0.000 0.000 1.309 224 S CA -0.067 58.108 58.200 -0.041 0.000 1.043 224 S CB 0.541 63.764 63.200 0.038 0.000 0.939 224 S HN 0.729 nan 8.310 nan 0.000 0.504 225 D N 4.681 125.100 120.400 0.032 0.000 2.350 225 D HA -0.013 4.629 4.640 0.002 0.000 0.213 225 D C 1.754 178.068 176.300 0.023 0.000 1.031 225 D CA 0.188 54.210 54.000 0.037 0.000 0.861 225 D CB -0.284 40.547 40.800 0.053 0.000 0.926 225 D HN 0.523 nan 8.370 nan 0.000 0.520 226 L N 0.288 121.525 121.223 0.022 0.000 1.997 226 L HA -0.154 4.187 4.340 0.002 0.000 0.216 226 L C -0.234 176.636 176.870 -0.001 0.000 1.074 226 L CA 1.984 56.831 54.840 0.013 0.000 0.763 226 L CB -1.871 40.198 42.059 0.016 0.000 0.890 226 L HN 0.102 nan 8.230 nan 0.000 0.434 227 P HA -0.196 nan 4.420 nan 0.000 0.215 227 P C 1.468 178.742 177.300 -0.044 0.000 1.157 227 P CA 1.970 65.061 63.100 -0.016 0.000 0.874 227 P CB -0.020 31.691 31.700 0.018 0.000 0.790 228 A N -0.329 122.477 122.820 -0.024 0.000 1.930 228 A HA -0.197 4.124 4.320 0.002 0.000 0.217 228 A C 2.253 179.816 177.584 -0.034 0.000 1.175 228 A CA 1.685 53.700 52.037 -0.037 0.000 0.627 228 A CB -1.103 17.886 19.000 -0.019 0.000 0.815 228 A HN 0.146 nan 8.150 nan 0.000 0.443 229 K N -0.168 120.223 120.400 -0.016 0.000 2.097 229 K HA -0.006 4.315 4.320 0.002 0.000 0.205 229 K C 2.067 178.655 176.600 -0.019 0.000 1.050 229 K CA 1.131 57.416 56.287 -0.005 0.000 0.938 229 K CB -0.311 32.193 32.500 0.008 0.000 0.718 229 K HN 0.317 nan 8.250 nan 0.000 0.442 230 A N 1.436 124.232 122.820 -0.040 0.000 1.930 230 A HA -0.072 4.249 4.320 0.002 0.000 0.217 230 A C 2.092 179.615 177.584 -0.101 0.000 1.175 230 A CA 1.122 53.126 52.037 -0.055 0.000 0.627 230 A CB -0.503 18.462 19.000 -0.059 0.000 0.815 230 A HN 0.312 nan 8.150 nan 0.000 0.443 231 L N -0.620 120.490 121.223 -0.188 0.000 2.056 231 L HA -0.123 4.218 4.340 0.002 0.000 0.207 231 L C 2.466 179.294 176.870 -0.070 0.000 1.078 231 L CA 0.894 55.511 54.840 -0.370 0.000 0.749 231 L CB -0.590 41.158 42.059 -0.518 0.000 0.901 231 L HN 0.229 nan 8.230 nan 0.000 0.433 232 V N -0.312 119.594 119.914 -0.013 0.000 2.358 232 V HA -0.240 3.881 4.120 0.002 0.000 0.246 232 V C 1.966 178.099 176.094 0.065 0.000 1.047 232 V CA 1.745 64.078 62.300 0.055 0.000 1.035 232 V CB -0.518 31.329 31.823 0.041 0.000 0.658 232 V HN 0.416 nan 8.190 nan 0.000 0.452 233 D N 0.715 121.139 120.400 0.041 0.000 2.264 233 D HA -0.054 4.587 4.640 0.002 0.000 0.208 233 D C 1.893 178.233 176.300 0.067 0.000 0.966 233 D CA 1.414 55.440 54.000 0.044 0.000 0.864 233 D CB -0.087 40.729 40.800 0.028 0.000 0.933 233 D HN 0.490 nan 8.370 nan 0.000 0.499 234 A N -0.179 122.700 122.820 0.098 0.000 2.275 234 A HA 0.437 4.759 4.320 0.002 0.000 0.212 234 A C 1.635 179.342 177.584 0.204 0.000 1.201 234 A CA 0.728 52.859 52.037 0.157 0.000 0.843 234 A CB -0.124 18.997 19.000 0.202 0.000 0.873 234 A HN 0.186 nan 8.150 nan 0.000 0.492 235 G N -1.441 107.467 108.800 0.179 0.000 2.198 235 G HA2 -0.286 3.675 3.960 0.002 0.000 0.257 235 G HA3 -0.286 3.675 3.960 0.002 0.000 0.257 235 G C -0.103 174.899 174.900 0.170 0.000 1.042 235 G CA 0.104 45.288 45.100 0.140 0.000 0.791 235 G HN 0.353 nan 8.290 nan 0.000 0.502 236 Y N 0.604 120.917 120.300 0.021 0.000 2.578 236 Y HA 0.148 4.700 4.550 0.002 0.000 0.339 236 Y C 1.767 177.684 175.900 0.029 0.000 1.231 236 Y CA 0.280 58.394 58.100 0.023 0.000 1.461 236 Y CB 0.552 39.025 38.460 0.022 0.000 1.323 236 Y HN 0.230 nan 8.280 nan 0.000 0.590 237 D N 1.123 121.552 120.400 0.049 0.000 2.213 237 D HA 0.074 4.715 4.640 0.002 0.000 0.205 237 D C 0.678 177.037 176.300 0.099 0.000 0.961 237 D CA 1.089 55.121 54.000 0.052 0.000 0.853 237 D CB 0.418 41.218 40.800 -0.000 0.000 0.967 237 D HN 0.650 nan 8.370 nan 0.000 0.496 238 G N 0.035 108.919 108.800 0.141 0.000 2.696 238 G HA2 0.617 4.578 3.960 0.002 0.000 0.295 238 G HA3 0.617 4.578 3.960 0.002 0.000 0.295 238 G C -1.355 173.646 174.900 0.168 0.000 1.398 238 G CA -0.549 44.632 45.100 0.135 0.000 0.920 238 G HN -0.011 nan 8.290 nan 0.000 0.492 239 I N 0.702 121.330 120.570 0.096 0.000 2.569 239 I HA 0.384 4.555 4.170 0.002 0.000 0.290 239 I C -0.642 175.477 176.117 0.002 0.000 1.088 239 I CA -1.086 60.246 61.300 0.053 0.000 1.047 239 I CB 2.429 40.433 38.000 0.006 0.000 1.237 239 I HN 0.156 nan 8.210 nan 0.000 0.421 240 V N 3.910 123.835 119.914 0.018 0.000 2.483 240 V HA 0.390 4.511 4.120 0.002 0.000 0.295 240 V C 0.107 176.178 176.094 -0.038 0.000 1.035 240 V CA -0.446 61.851 62.300 -0.005 0.000 0.896 240 V CB 1.908 33.771 31.823 0.067 0.000 0.986 240 V HN 0.790 nan 8.190 nan 0.000 0.447 241 S N 3.480 119.119 115.700 -0.101 0.000 2.437 241 S HA 0.682 5.153 4.470 0.002 0.000 0.305 241 S C 0.082 174.637 174.600 -0.075 0.000 1.109 241 S CA -0.276 57.855 58.200 -0.115 0.000 1.099 241 S CB 1.117 64.177 63.200 -0.233 0.000 1.004 241 S HN 1.055 nan 8.310 nan 0.000 0.475 242 A N 4.788 127.586 122.820 -0.036 0.000 3.000 242 A HA 0.632 4.953 4.320 0.002 0.000 0.315 242 A C 0.846 178.326 177.584 -0.173 0.000 1.434 242 A CA -0.375 51.639 52.037 -0.039 0.000 1.108 242 A CB -0.669 18.394 19.000 0.104 0.000 1.171 242 A HN 0.976 nan 8.150 nan 0.000 0.524 243 G N 0.224 108.937 108.800 -0.145 0.000 2.683 243 G HA2 0.458 4.419 3.960 0.002 0.000 0.260 243 G HA3 0.458 4.419 3.960 0.002 0.000 0.260 243 G C 0.252 175.061 174.900 -0.151 0.000 1.238 243 G CA 0.293 45.307 45.100 -0.144 0.000 0.934 243 G HN 1.421 nan 8.290 nan 0.000 0.534 244 V N -1.386 118.467 119.914 -0.102 0.000 2.532 244 V HA 0.821 4.942 4.120 0.002 0.000 0.295 244 V C 1.186 177.257 176.094 -0.038 0.000 1.041 244 V CA 0.254 62.510 62.300 -0.074 0.000 0.926 244 V CB 0.350 32.148 31.823 -0.042 0.000 0.992 244 V HN 2.207 nan 8.190 nan 0.000 0.457 245 G N 3.491 112.275 108.800 -0.027 0.000 2.614 245 G HA2 -0.391 3.570 3.960 0.002 0.000 0.303 245 G HA3 -0.391 3.570 3.960 0.002 0.000 0.303 245 G C 0.482 175.375 174.900 -0.011 0.000 1.270 245 G CA 0.792 45.885 45.100 -0.011 0.000 0.988 245 G HN 1.374 nan 8.290 nan 0.000 0.551 246 N N 2.910 121.610 118.700 -0.000 0.000 3.210 246 N HA 0.397 5.138 4.740 0.002 0.000 0.314 246 N C 1.333 176.842 175.510 -0.002 0.000 1.291 246 N CA 1.623 54.676 53.050 0.005 0.000 1.202 246 N CB -1.143 37.354 38.487 0.016 0.000 1.475 246 N HN 1.986 nan 8.380 nan 0.000 0.554 247 G N 1.072 109.858 108.800 -0.023 0.000 2.273 247 G HA2 -0.293 3.668 3.960 0.002 0.000 0.280 247 G HA3 -0.293 3.668 3.960 0.002 0.000 0.280 247 G C -0.096 174.770 174.900 -0.058 0.000 1.047 247 G CA -0.215 44.853 45.100 -0.052 0.000 0.869 247 G HN 0.510 nan 8.290 nan 0.000 0.502 248 N N -0.656 118.027 118.700 -0.030 0.000 2.483 248 N HA 0.634 5.376 4.740 0.002 0.000 0.269 248 N C 0.420 175.915 175.510 -0.025 0.000 1.209 248 N CA -0.016 53.036 53.050 0.003 0.000 0.969 248 N CB 1.059 39.567 38.487 0.035 0.000 1.173 248 N HN 0.318 nan 8.380 nan 0.000 0.475 249 L N 1.377 122.611 121.223 0.019 0.000 2.365 249 L HA 0.331 4.672 4.340 0.002 0.000 0.273 249 L C -0.226 176.702 176.870 0.097 0.000 1.000 249 L CA -1.040 53.805 54.840 0.007 0.000 0.819 249 L CB 1.143 43.134 42.059 -0.113 0.000 1.284 249 L HN 0.433 nan 8.230 nan 0.000 0.418 250 Y N 2.975 123.246 120.300 -0.048 0.000 2.702 250 Y HA -0.110 4.441 4.550 0.002 0.000 0.336 250 Y C 1.607 177.514 175.900 0.011 0.000 1.235 250 Y CA 0.385 58.451 58.100 -0.056 0.000 1.492 250 Y CB 0.609 38.974 38.460 -0.158 0.000 1.308 250 Y HN 0.583 nan 8.280 nan 0.000 0.589 251 K N 2.030 121.964 120.400 -0.776 0.000 2.032 251 K HA -0.279 4.042 4.320 0.002 0.000 0.218 251 K C 2.107 178.575 176.600 -0.221 0.000 1.054 251 K CA 2.548 58.546 56.287 -0.482 0.000 0.941 251 K CB -0.590 31.570 32.500 -0.567 0.000 0.720 251 K HN 0.866 nan 8.250 nan 0.000 0.449 252 S N -0.157 115.429 115.700 -0.189 0.000 2.447 252 S HA -0.076 4.395 4.470 0.002 0.000 0.233 252 S C 2.121 176.774 174.600 0.088 0.000 1.006 252 S CA 1.283 59.503 58.200 0.033 0.000 0.957 252 S CB -0.290 62.983 63.200 0.122 0.000 0.773 252 S HN 0.130 nan 8.310 nan 0.000 0.507 253 V N 0.655 120.642 119.914 0.122 0.000 2.323 253 V HA -0.003 4.118 4.120 0.002 0.000 0.244 253 V C 2.113 178.250 176.094 0.071 0.000 1.041 253 V CA 1.671 64.017 62.300 0.077 0.000 1.025 253 V CB -1.001 30.854 31.823 0.053 0.000 0.656 253 V HN 0.515 nan 8.190 nan 0.000 0.451 254 F N 1.660 121.567 119.950 -0.072 0.000 2.126 254 F HA -0.203 4.325 4.527 0.002 0.000 0.299 254 F C 2.190 177.965 175.800 -0.041 0.000 1.096 254 F CA 1.851 59.804 58.000 -0.078 0.000 1.255 254 F CB -0.460 38.462 39.000 -0.128 0.000 0.997 254 F HN 0.243 nan 8.300 nan 0.000 0.479 255 D N -0.662 119.901 120.400 0.271 0.000 2.084 255 D HA -0.161 4.480 4.640 0.002 0.000 0.194 255 D C 2.297 178.682 176.300 0.141 0.000 0.990 255 D CA 2.191 56.292 54.000 0.168 0.000 0.826 255 D CB -0.859 39.982 40.800 0.068 0.000 0.971 255 D HN 0.245 nan 8.370 nan 0.000 0.453 256 T N 1.465 116.079 114.554 0.100 0.000 2.720 256 T HA -0.084 4.267 4.350 0.002 0.000 0.268 256 T C 2.198 176.946 174.700 0.080 0.000 1.037 256 T CA 0.646 62.791 62.100 0.073 0.000 1.144 256 T CB -0.235 68.661 68.868 0.047 0.000 0.864 256 T HN 0.120 nan 8.240 nan 0.000 0.444 257 L N 0.618 121.882 121.223 0.068 0.000 2.072 257 L HA 0.015 4.356 4.340 0.002 0.000 0.205 257 L C 3.133 180.142 176.870 0.232 0.000 1.079 257 L CA 1.086 55.965 54.840 0.065 0.000 0.752 257 L CB -0.825 41.152 42.059 -0.135 0.000 0.906 257 L HN 0.240 nan 8.230 nan 0.000 0.436 258 A N -0.015 122.984 122.820 0.298 0.000 1.940 258 A HA -0.214 4.107 4.320 0.002 0.000 0.219 258 A C 2.354 180.070 177.584 0.221 0.000 1.176 258 A CA 2.466 54.688 52.037 0.308 0.000 0.631 258 A CB -0.858 18.328 19.000 0.309 0.000 0.814 258 A HN 0.407 nan 8.150 nan 0.000 0.446 259 T N 0.042 114.701 114.554 0.174 0.000 2.770 259 T HA 0.074 4.425 4.350 0.002 0.000 0.263 259 T C 2.295 177.063 174.700 0.112 0.000 1.039 259 T CA 1.437 63.611 62.100 0.124 0.000 1.142 259 T CB -0.495 68.430 68.868 0.095 0.000 0.868 259 T HN 0.603 nan 8.240 nan 0.000 0.435 260 A N 1.727 124.615 122.820 0.115 0.000 1.883 260 A HA 0.054 4.375 4.320 0.002 0.000 0.217 260 A C 2.660 180.313 177.584 0.115 0.000 1.186 260 A CA 2.043 54.140 52.037 0.100 0.000 0.624 260 A CB -1.240 17.813 19.000 0.087 0.000 0.822 260 A HN 0.510 nan 8.150 nan 0.000 0.444 261 A N -0.558 122.359 122.820 0.161 0.000 1.908 261 A HA -0.173 4.148 4.320 0.002 0.000 0.218 261 A C 2.069 179.720 177.584 0.112 0.000 1.181 261 A CA 1.965 54.105 52.037 0.171 0.000 0.627 261 A CB -0.361 18.815 19.000 0.293 0.000 0.818 261 A HN 0.353 nan 8.150 nan 0.000 0.445 262 K N -0.417 120.042 120.400 0.098 0.000 2.097 262 K HA -0.055 4.267 4.320 0.002 0.000 0.205 262 K C 1.596 178.229 176.600 0.056 0.000 1.050 262 K CA 1.621 57.946 56.287 0.064 0.000 0.938 262 K CB -1.072 31.463 32.500 0.059 0.000 0.718 262 K HN 0.443 nan 8.250 nan 0.000 0.442 263 T N -0.243 114.349 114.554 0.064 0.000 3.194 263 T HA 0.139 4.490 4.350 0.002 0.000 0.251 263 T C 1.004 175.738 174.700 0.057 0.000 1.132 263 T CA 0.821 62.955 62.100 0.056 0.000 1.028 263 T CB 0.055 68.956 68.868 0.055 0.000 0.976 263 T HN 0.505 nan 8.240 nan 0.000 0.535 264 G N 1.193 110.032 108.800 0.064 0.000 2.195 264 G HA2 -0.229 3.733 3.960 0.002 0.000 0.224 264 G HA3 -0.229 3.733 3.960 0.002 0.000 0.224 264 G C 0.313 175.258 174.900 0.075 0.000 0.990 264 G CA -0.108 45.031 45.100 0.065 0.000 0.639 264 G HN 0.493 nan 8.290 nan 0.000 0.514 265 T N 1.936 116.542 114.554 0.086 0.000 2.916 265 T HA 0.528 4.879 4.350 0.002 0.000 0.303 265 T C 0.837 175.595 174.700 0.097 0.000 1.025 265 T CA 0.615 62.771 62.100 0.093 0.000 1.142 265 T CB 1.448 70.374 68.868 0.097 0.000 0.947 265 T HN 1.362 nan 8.240 nan 0.000 0.544 266 A N 3.322 126.197 122.820 0.092 0.000 2.401 266 A HA 0.536 4.857 4.320 0.002 0.000 0.259 266 A C -0.157 177.468 177.584 0.069 0.000 1.103 266 A CA -0.496 51.594 52.037 0.088 0.000 0.789 266 A CB 0.270 19.325 19.000 0.091 0.000 1.035 266 A HN 0.686 nan 8.150 nan 0.000 0.491 267 V N 3.826 123.772 119.914 0.054 0.000 2.483 267 V HA 0.381 4.502 4.120 0.002 0.000 0.297 267 V C -0.456 175.557 176.094 -0.136 0.000 1.027 267 V CA -0.488 61.780 62.300 -0.053 0.000 0.855 267 V CB 1.554 33.312 31.823 -0.110 0.000 0.995 267 V HN 0.658 nan 8.190 nan 0.000 0.424 268 V N 5.516 125.312 119.914 -0.197 0.000 2.459 268 V HA 0.523 4.644 4.120 0.002 0.000 0.295 268 V C 0.133 176.063 176.094 -0.273 0.000 1.029 268 V CA -0.804 61.334 62.300 -0.270 0.000 0.874 268 V CB 1.900 33.552 31.823 -0.284 0.000 0.985 268 V HN 0.781 nan 8.190 nan 0.000 0.438 269 R N 2.536 122.870 120.500 -0.277 0.000 2.207 269 R HA 0.619 4.960 4.340 0.002 0.000 0.334 269 R C -0.082 176.137 176.300 -0.135 0.000 1.013 269 R CA -0.020 55.930 56.100 -0.251 0.000 0.858 269 R CB 1.616 31.773 30.300 -0.238 0.000 1.094 269 R HN 0.758 nan 8.270 nan 0.000 0.457 270 S N 1.030 116.673 115.700 -0.095 0.000 2.823 270 S HA 0.570 5.041 4.470 0.002 0.000 0.316 270 S C -0.899 173.678 174.600 -0.039 0.000 1.116 270 S CA -0.555 57.630 58.200 -0.025 0.000 0.911 270 S CB 1.863 65.080 63.200 0.027 0.000 1.276 270 S HN 0.429 nan 8.310 nan 0.000 0.565 271 S N -0.728 114.962 115.700 -0.015 0.000 2.548 271 S HA 0.431 4.902 4.470 0.002 0.000 0.286 271 S C 0.465 175.053 174.600 -0.021 0.000 1.098 271 S CA -0.760 57.421 58.200 -0.032 0.000 0.930 271 S CB 1.142 64.332 63.200 -0.017 0.000 1.070 271 S HN 0.736 nan 8.310 nan 0.000 0.480 272 R N 1.898 122.357 120.500 -0.069 0.000 2.313 272 R HA 0.233 4.574 4.340 0.002 0.000 0.199 272 R C -0.143 176.169 176.300 0.022 0.000 0.958 272 R CA 0.074 56.166 56.100 -0.014 0.000 1.047 272 R CB -0.538 29.652 30.300 -0.183 0.000 0.955 272 R HN 0.332 nan 8.270 nan 0.000 0.481 273 V N 4.192 124.105 119.914 -0.002 0.000 2.479 273 V HA 0.068 4.189 4.120 0.002 0.000 0.281 273 V C -1.078 175.026 176.094 0.017 0.000 1.031 273 V CA -1.327 60.977 62.300 0.007 0.000 1.038 273 V CB 1.306 33.127 31.823 -0.003 0.000 0.981 273 V HN 0.211 nan 8.190 nan 0.000 0.478 274 P HA -0.032 nan 4.420 nan 0.000 0.222 274 P C 0.561 177.866 177.300 0.008 0.000 1.147 274 P CA 0.889 63.999 63.100 0.018 0.000 0.790 274 P CB 0.376 32.084 31.700 0.014 0.000 0.780 275 T N -1.424 113.130 114.554 -0.000 0.000 2.906 275 T HA 0.581 4.932 4.350 0.002 0.000 0.295 275 T C -0.286 174.404 174.700 -0.015 0.000 1.075 275 T CA 0.373 62.464 62.100 -0.014 0.000 1.005 275 T CB 1.876 70.732 68.868 -0.020 0.000 1.136 275 T HN 0.269 nan 8.240 nan 0.000 0.498 276 G N 0.763 109.546 108.800 -0.029 0.000 2.781 276 G HA2 0.332 4.293 3.960 0.002 0.000 0.683 276 G HA3 0.332 4.293 3.960 0.002 0.000 0.683 276 G C -0.301 174.603 174.900 0.007 0.000 1.390 276 G CA -0.445 44.641 45.100 -0.024 0.000 0.850 276 G HN 1.131 nan 8.290 nan 0.000 0.557 277 A N -0.150 122.682 122.820 0.020 0.000 2.304 277 A HA 0.812 5.134 4.320 0.002 0.000 0.301 277 A C 0.665 178.270 177.584 0.036 0.000 1.132 277 A CA 0.644 52.708 52.037 0.045 0.000 0.819 277 A CB 0.872 19.909 19.000 0.063 0.000 1.094 277 A HN 1.541 nan 8.150 nan 0.000 0.492 278 T N 2.512 117.091 114.554 0.042 0.000 2.762 278 T HA 0.386 4.737 4.350 0.002 0.000 0.303 278 T C 0.397 175.120 174.700 0.039 0.000 0.977 278 T CA 0.251 62.367 62.100 0.027 0.000 0.961 278 T CB 0.352 69.226 68.868 0.010 0.000 0.944 278 T HN 0.671 nan 8.240 nan 0.000 0.481 279 T N 2.448 117.025 114.554 0.038 0.000 2.862 279 T HA 0.221 4.572 4.350 0.002 0.000 0.276 279 T C 1.355 176.084 174.700 0.047 0.000 0.974 279 T CA -0.444 61.683 62.100 0.045 0.000 0.966 279 T CB 1.270 70.162 68.868 0.041 0.000 1.072 279 T HN 0.577 nan 8.240 nan 0.000 0.538 280 Q N -0.263 119.568 119.800 0.052 0.000 2.349 280 Q HA 0.087 4.428 4.340 0.002 0.000 0.209 280 Q C -0.271 175.764 176.000 0.058 0.000 0.920 280 Q CA 0.622 56.459 55.803 0.057 0.000 0.901 280 Q CB 0.523 29.293 28.738 0.054 0.000 1.021 280 Q HN 0.517 nan 8.270 nan 0.000 0.519 281 D N 0.219 120.649 120.400 0.050 0.000 2.736 281 D HA 0.299 4.940 4.640 0.002 0.000 0.293 281 D C -0.289 176.040 176.300 0.048 0.000 1.241 281 D CA 0.022 54.051 54.000 0.048 0.000 0.965 281 D CB 1.181 42.003 40.800 0.038 0.000 0.992 281 D HN 0.144 nan 8.370 nan 0.000 0.510 282 A N 0.974 123.829 122.820 0.059 0.000 2.899 282 A HA 0.294 4.615 4.320 0.002 0.000 0.209 282 A C 1.014 178.636 177.584 0.063 0.000 2.128 282 A CA -0.129 51.940 52.037 0.053 0.000 1.768 282 A CB 0.576 19.605 19.000 0.048 0.000 1.238 282 A HN 0.097 nan 8.150 nan 0.000 0.375 283 E N -0.614 119.633 120.200 0.078 0.000 2.526 283 E HA 0.308 4.659 4.350 0.002 0.000 0.208 283 E C -1.138 175.550 176.600 0.146 0.000 0.997 283 E CA -0.061 56.394 56.400 0.091 0.000 0.961 283 E CB 1.218 30.963 29.700 0.075 0.000 1.030 283 E HN 0.209 nan 8.360 nan 0.000 0.483 284 V N 1.751 121.768 119.914 0.172 0.000 2.448 284 V HA 0.170 4.291 4.120 0.002 0.000 0.295 284 V C -0.558 175.691 176.094 0.258 0.000 1.025 284 V CA -1.018 61.448 62.300 0.277 0.000 0.859 284 V CB 1.715 33.717 31.823 0.298 0.000 0.988 284 V HN -0.012 nan 8.190 nan 0.000 0.431 285 D N 3.258 123.854 120.400 0.327 0.000 2.422 285 D HA 0.172 4.813 4.640 0.002 0.000 0.227 285 D C 0.874 177.291 176.300 0.195 0.000 1.190 285 D CA -0.079 54.034 54.000 0.188 0.000 0.905 285 D CB 0.863 41.721 40.800 0.098 0.000 1.034 285 D HN 0.509 nan 8.370 nan 0.000 0.507 286 D N 2.984 123.477 120.400 0.156 0.000 2.097 286 D HA -0.171 4.471 4.640 0.002 0.000 0.197 286 D C 1.879 178.177 176.300 -0.002 0.000 0.984 286 D CA 1.154 55.237 54.000 0.139 0.000 0.826 286 D CB -0.128 40.769 40.800 0.162 0.000 0.973 286 D HN 0.536 nan 8.370 nan 0.000 0.460 287 A N 1.538 124.346 122.820 -0.020 0.000 1.915 287 A HA -0.306 4.015 4.320 0.002 0.000 0.220 287 A C 2.107 179.601 177.584 -0.150 0.000 1.198 287 A CA 2.324 54.324 52.037 -0.061 0.000 0.647 287 A CB -0.655 18.317 19.000 -0.046 0.000 0.825 287 A HN 0.214 nan 8.150 nan 0.000 0.456 288 K N -1.770 118.479 120.400 -0.252 0.000 1.985 288 K HA -0.176 4.145 4.320 0.002 0.000 0.210 288 K C 1.809 178.013 176.600 -0.659 0.000 1.047 288 K CA 1.974 57.972 56.287 -0.481 0.000 0.932 288 K CB -0.342 31.794 32.500 -0.606 0.000 0.716 288 K HN 0.541 nan 8.250 nan 0.000 0.439 289 Y N -0.533 119.570 120.300 -0.327 0.000 2.475 289 Y HA 0.186 4.737 4.550 0.002 0.000 0.289 289 Y C 1.241 176.838 175.900 -0.506 0.000 1.121 289 Y CA 0.673 58.425 58.100 -0.580 0.000 1.257 289 Y CB 0.281 37.855 38.460 -1.475 0.000 1.026 289 Y HN 0.399 nan 8.280 nan 0.000 0.555 290 G N 0.051 108.719 108.800 -0.220 0.000 2.291 290 G HA2 -0.247 3.715 3.960 0.002 0.000 0.271 290 G HA3 -0.247 3.715 3.960 0.002 0.000 0.271 290 G C -0.471 174.511 174.900 0.136 0.000 1.099 290 G CA -0.520 44.558 45.100 -0.037 0.000 0.919 290 G HN 0.066 nan 8.290 nan 0.000 0.496 291 F N -0.859 119.117 119.950 0.043 0.000 2.399 291 F HA 0.710 5.238 4.527 0.002 0.000 0.328 291 F C 0.739 176.503 175.800 -0.060 0.000 1.084 291 F CA -2.001 55.985 58.000 -0.024 0.000 1.053 291 F CB 1.856 40.830 39.000 -0.043 0.000 1.209 291 F HN 0.002 nan 8.300 nan 0.000 0.502 292 V N 2.049 121.996 119.914 0.055 0.000 2.483 292 V HA 0.698 4.820 4.120 0.002 0.000 0.295 292 V C 0.007 175.989 176.094 -0.188 0.000 1.035 292 V CA -1.051 61.178 62.300 -0.118 0.000 0.896 292 V CB 1.422 33.071 31.823 -0.290 0.000 0.986 292 V HN 0.894 nan 8.190 nan 0.000 0.447 293 A N 3.027 125.770 122.820 -0.128 0.000 2.327 293 A HA 0.545 4.866 4.320 0.002 0.000 0.283 293 A C 1.096 178.594 177.584 -0.144 0.000 1.127 293 A CA 0.240 52.223 52.037 -0.090 0.000 0.810 293 A CB 0.854 19.855 19.000 0.002 0.000 1.066 293 A HN 1.127 nan 8.150 nan 0.000 0.492 294 S N 1.755 117.418 115.700 -0.062 0.000 2.528 294 S HA 0.414 4.885 4.470 0.002 0.000 0.219 294 S C 1.241 176.010 174.600 0.282 0.000 0.985 294 S CA 0.845 59.132 58.200 0.146 0.000 0.914 294 S CB -0.888 62.405 63.200 0.155 0.000 0.776 294 S HN 2.622 nan 8.310 nan 0.000 0.526 295 G N 1.753 110.651 108.800 0.164 0.000 2.539 295 G HA2 -0.341 3.620 3.960 0.002 0.000 0.256 295 G HA3 -0.341 3.620 3.960 0.002 0.000 0.256 295 G C 0.640 175.618 174.900 0.130 0.000 1.233 295 G CA 0.712 45.906 45.100 0.156 0.000 0.936 295 G HN 1.143 nan 8.290 nan 0.000 0.571 296 T N -1.124 113.508 114.554 0.129 0.000 3.215 296 T HA 0.403 4.754 4.350 0.002 0.000 0.254 296 T C 0.902 175.643 174.700 0.070 0.000 1.149 296 T CA 0.904 63.064 62.100 0.100 0.000 1.042 296 T CB 0.001 68.956 68.868 0.145 0.000 0.966 296 T HN 0.604 nan 8.240 nan 0.000 0.534 297 L N 4.286 125.562 121.223 0.089 0.000 2.360 297 L HA 0.377 4.718 4.340 0.002 0.000 0.276 297 L C 0.496 177.414 176.870 0.080 0.000 1.121 297 L CA -0.645 54.227 54.840 0.053 0.000 0.845 297 L CB 0.255 42.381 42.059 0.112 0.000 1.143 297 L HN 0.484 nan 8.230 nan 0.000 0.452 298 N N 5.329 124.058 118.700 0.048 0.000 2.317 298 N HA 0.244 4.986 4.740 0.002 0.000 0.245 298 N C -2.205 173.364 175.510 0.098 0.000 1.294 298 N CA -1.334 51.756 53.050 0.066 0.000 0.924 298 N CB -0.289 38.230 38.487 0.053 0.000 1.186 298 N HN 0.243 nan 8.380 nan 0.000 0.495 299 P HA -0.205 nan 4.420 nan 0.000 0.215 299 P C 1.336 178.722 177.300 0.144 0.000 1.157 299 P CA 1.824 64.994 63.100 0.117 0.000 0.868 299 P CB -0.041 31.727 31.700 0.112 0.000 0.788 300 Q N 0.391 120.278 119.800 0.144 0.000 2.167 300 Q HA -0.143 4.198 4.340 0.002 0.000 0.202 300 Q C 1.736 177.867 176.000 0.217 0.000 0.970 300 Q CA 1.642 57.551 55.803 0.176 0.000 0.855 300 Q CB -0.904 27.935 28.738 0.168 0.000 0.911 300 Q HN 0.275 nan 8.270 nan 0.000 0.438 301 K N 0.698 121.209 120.400 0.184 0.000 2.116 301 K HA 0.086 4.407 4.320 0.002 0.000 0.203 301 K C 2.257 179.018 176.600 0.268 0.000 1.052 301 K CA 0.908 57.314 56.287 0.200 0.000 0.952 301 K CB -0.082 32.394 32.500 -0.040 0.000 0.729 301 K HN 0.280 nan 8.250 nan 0.000 0.446 302 A N 1.770 124.734 122.820 0.241 0.000 1.877 302 A HA -0.206 4.115 4.320 0.002 0.000 0.216 302 A C 2.079 179.868 177.584 0.341 0.000 1.186 302 A CA 1.570 53.827 52.037 0.365 0.000 0.620 302 A CB -0.526 18.683 19.000 0.349 0.000 0.822 302 A HN 0.264 nan 8.150 nan 0.000 0.443 303 R N -0.193 120.466 120.500 0.265 0.000 2.103 303 R HA -0.148 4.193 4.340 0.002 0.000 0.242 303 R C 1.857 178.301 176.300 0.240 0.000 1.142 303 R CA 2.096 58.341 56.100 0.241 0.000 0.960 303 R CB -0.637 29.796 30.300 0.221 0.000 0.858 303 R HN 0.267 nan 8.270 nan 0.000 0.439 304 V N 1.260 121.331 119.914 0.263 0.000 2.287 304 V HA -0.258 3.863 4.120 0.002 0.000 0.248 304 V C 2.296 178.387 176.094 -0.005 0.000 1.053 304 V CA 1.843 64.261 62.300 0.197 0.000 1.027 304 V CB -0.564 31.384 31.823 0.208 0.000 0.646 304 V HN 0.387 nan 8.190 nan 0.000 0.447 305 L N -0.774 120.433 121.223 -0.026 0.000 2.217 305 L HA -0.008 4.334 4.340 0.002 0.000 0.211 305 L C 2.009 178.796 176.870 -0.138 0.000 1.107 305 L CA 1.551 56.215 54.840 -0.294 0.000 0.783 305 L CB -0.553 41.202 42.059 -0.507 0.000 0.919 305 L HN 0.285 nan 8.230 nan 0.000 0.442 306 L N -0.832 120.481 121.223 0.150 0.000 2.072 306 L HA -0.152 4.189 4.340 0.002 0.000 0.205 306 L C 2.444 179.375 176.870 0.102 0.000 1.079 306 L CA 1.601 56.588 54.840 0.246 0.000 0.752 306 L CB -0.599 41.645 42.059 0.307 0.000 0.906 306 L HN 0.362 nan 8.230 nan 0.000 0.436 307 Q N -0.638 119.207 119.800 0.076 0.000 2.045 307 Q HA -0.239 4.102 4.340 0.002 0.000 0.206 307 Q C 2.280 178.263 176.000 -0.028 0.000 0.991 307 Q CA 2.257 58.095 55.803 0.057 0.000 0.851 307 Q CB -0.360 28.452 28.738 0.123 0.000 0.911 307 Q HN 0.522 nan 8.270 nan 0.000 0.418 308 L N -0.140 120.966 121.223 -0.195 0.000 2.056 308 L HA -0.169 4.172 4.340 0.002 0.000 0.207 308 L C 2.517 179.209 176.870 -0.296 0.000 1.078 308 L CA 0.852 55.425 54.840 -0.445 0.000 0.749 308 L CB -0.601 40.816 42.059 -1.071 0.000 0.901 308 L HN 0.230 nan 8.230 nan 0.000 0.433 309 A N -0.148 122.550 122.820 -0.204 0.000 1.902 309 A HA -0.195 4.126 4.320 0.002 0.000 0.217 309 A C 2.029 179.691 177.584 0.129 0.000 1.181 309 A CA 1.332 53.431 52.037 0.103 0.000 0.623 309 A CB -0.651 18.464 19.000 0.191 0.000 0.818 309 A HN 0.271 nan 8.150 nan 0.000 0.443 310 L N 0.827 122.103 121.223 0.088 0.000 2.549 310 L HA -0.086 4.255 4.340 0.002 0.000 0.230 310 L C 2.506 179.420 176.870 0.074 0.000 1.162 310 L CA 2.156 57.046 54.840 0.084 0.000 0.834 310 L CB -1.043 41.059 42.059 0.072 0.000 0.947 310 L HN 0.702 nan 8.230 nan 0.000 0.452 311 T N -6.065 108.538 114.554 0.083 0.000 3.057 311 T HA -0.005 4.347 4.350 0.002 0.000 0.254 311 T C 1.559 176.318 174.700 0.098 0.000 1.094 311 T CA 0.138 62.288 62.100 0.083 0.000 1.088 311 T CB 0.221 69.140 68.868 0.085 0.000 0.934 311 T HN 0.236 nan 8.240 nan 0.000 0.497 312 Q N 0.633 120.512 119.800 0.131 0.000 2.387 312 Q HA 0.303 4.644 4.340 0.002 0.000 0.208 312 Q C 0.999 177.049 176.000 0.084 0.000 0.935 312 Q CA 0.847 56.712 55.803 0.104 0.000 0.891 312 Q CB 0.320 29.130 28.738 0.120 0.000 1.007 312 Q HN 0.508 nan 8.270 nan 0.000 0.548 313 T N -0.770 113.847 114.554 0.105 0.000 2.816 313 T HA 0.452 4.803 4.350 0.002 0.000 0.299 313 T C -0.787 173.969 174.700 0.093 0.000 1.230 313 T CA -0.416 61.738 62.100 0.090 0.000 1.007 313 T CB 1.363 70.290 68.868 0.098 0.000 1.289 313 T HN -0.211 nan 8.240 nan 0.000 0.508 314 K N 0.942 121.389 120.400 0.079 0.000 2.438 314 K HA 0.330 4.651 4.320 0.002 0.000 0.206 314 K C -0.574 176.071 176.600 0.074 0.000 1.081 314 K CA -0.255 56.077 56.287 0.075 0.000 1.053 314 K CB 0.529 33.066 32.500 0.061 0.000 0.908 314 K HN 0.495 nan 8.250 nan 0.000 0.556 315 D N 0.719 121.164 120.400 0.075 0.000 2.316 315 D HA 0.123 4.764 4.640 0.002 0.000 0.245 315 D C -1.841 174.507 176.300 0.081 0.000 1.171 315 D CA -2.297 51.744 54.000 0.069 0.000 0.856 315 D CB 1.520 42.355 40.800 0.059 0.000 1.090 315 D HN -0.157 nan 8.370 nan 0.000 0.476 316 P HA -0.221 nan 4.420 nan 0.000 0.216 316 P C 1.296 178.642 177.300 0.076 0.000 1.154 316 P CA 1.183 64.328 63.100 0.075 0.000 0.865 316 P CB 0.143 31.883 31.700 0.067 0.000 0.789 317 Q N -0.332 119.508 119.800 0.066 0.000 2.061 317 Q HA -0.263 4.078 4.340 0.002 0.000 0.204 317 Q C 2.173 178.224 176.000 0.086 0.000 0.984 317 Q CA 1.807 57.648 55.803 0.063 0.000 0.846 317 Q CB -0.263 28.503 28.738 0.047 0.000 0.902 317 Q HN 0.368 nan 8.270 nan 0.000 0.421 318 Q N -0.266 119.591 119.800 0.095 0.000 2.096 318 Q HA -0.045 4.296 4.340 0.002 0.000 0.197 318 Q C 2.226 178.332 176.000 0.177 0.000 0.964 318 Q CA 0.969 56.844 55.803 0.120 0.000 0.838 318 Q CB 0.055 28.856 28.738 0.104 0.000 0.906 318 Q HN 0.428 nan 8.270 nan 0.000 0.444 319 I N 0.789 121.466 120.570 0.178 0.000 2.208 319 I HA -0.327 3.844 4.170 0.002 0.000 0.245 319 I C 2.512 178.819 176.117 0.317 0.000 1.097 319 I CA 1.164 62.622 61.300 0.263 0.000 1.363 319 I CB -0.203 37.922 38.000 0.207 0.000 1.051 319 I HN 0.227 nan 8.210 nan 0.000 0.413 320 Q N 0.691 120.602 119.800 0.185 0.000 2.096 320 Q HA -0.247 4.095 4.340 0.002 0.000 0.204 320 Q C 2.226 178.360 176.000 0.224 0.000 0.982 320 Q CA 1.722 57.627 55.803 0.169 0.000 0.850 320 Q CB -0.166 28.629 28.738 0.095 0.000 0.901 320 Q HN 0.401 nan 8.270 nan 0.000 0.422 321 Q N -0.367 119.546 119.800 0.189 0.000 2.124 321 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 321 Q C 2.171 178.287 176.000 0.193 0.000 0.977 321 Q CA 1.271 57.164 55.803 0.152 0.000 0.850 321 Q CB -0.115 28.693 28.738 0.117 0.000 0.901 321 Q HN 0.510 nan 8.270 nan 0.000 0.429 322 I N -0.090 120.664 120.570 0.305 0.000 2.099 322 I HA -0.299 3.873 4.170 0.002 0.000 0.239 322 I C 1.984 178.318 176.117 0.363 0.000 1.066 322 I CA 1.257 62.815 61.300 0.431 0.000 1.324 322 I CB -0.413 37.863 38.000 0.460 0.000 1.037 322 I HN 0.089 nan 8.210 nan 0.000 0.401 323 F N 1.210 121.287 119.950 0.212 0.000 2.236 323 F HA -0.235 4.293 4.527 0.002 0.000 0.302 323 F C 2.048 177.913 175.800 0.109 0.000 1.073 323 F CA 1.701 59.802 58.000 0.168 0.000 1.336 323 F CB -0.870 38.208 39.000 0.130 0.000 1.040 323 F HN 0.204 nan 8.300 nan 0.000 0.507 324 N N -1.068 117.761 118.700 0.215 0.000 2.422 324 N HA -0.043 4.698 4.740 0.002 0.000 0.181 324 N C 1.303 176.788 175.510 -0.041 0.000 1.080 324 N CA 0.274 53.377 53.050 0.089 0.000 0.893 324 N CB 0.053 38.584 38.487 0.073 0.000 0.973 324 N HN 0.421 nan 8.380 nan 0.000 0.456 325 Q N -0.918 118.790 119.800 -0.154 0.000 2.353 325 Q HA 0.135 4.476 4.340 0.002 0.000 0.240 325 Q C -0.353 175.227 176.000 -0.701 0.000 0.868 325 Q CA 0.330 55.847 55.803 -0.477 0.000 0.944 325 Q CB 0.697 28.994 28.738 -0.736 0.000 1.104 325 Q HN 0.285 nan 8.270 nan 0.000 0.531 326 Y N 0.000 120.327 120.300 0.045 0.000 2.660 326 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 326 Y CA 0.000 58.140 58.100 0.067 0.000 1.940 326 Y CB 0.000 38.520 38.460 0.100 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758