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 3a11_1_A DATA FIRST_RESID 3 DATA SEQUENCE VVKEVLEIAE KIKNMEIRGA GKIARSAAYA LQLQAEKSKA TNVDEFWKEM DATA SEQUENCE KQAAKILFET RPTAVSLPNA LRYVMHRGKI AYSSGADLEQ LRFVIINAAK DATA SEQUENCE EFIHNSEKAL ERIGEFGAKR IEDGDVIMTH CHSKAAISVM KTAWEQGKDI DATA SEQUENCE KVIVTETRPK WQGKITAKEL ASYGIPVIYV VDSAARHYMK MTDKVVMGAD DATA SEQUENCE SITVNGAVIN KIGTALIALT AKEHRVWTMI AAETYKFHPE TMLGQLVEIE DATA SEQUENCE MRDPTEVIPE DELKTWPKNI EVWNPAFDVT PPEYVDVIIT ERGIIPPYAA DATA SEQUENCE IDILREEFGW ALKYTEPWED 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.083 176.094 -0.018 0.000 1.182 3 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 3 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 4 V N 0.097 120.002 119.914 -0.015 0.000 4.031 4 V HA 0.439 4.554 4.120 -0.008 0.000 0.263 4 V C 1.612 177.699 176.094 -0.011 0.000 0.872 4 V CA 1.107 63.403 62.300 -0.007 0.000 0.854 4 V CB -0.399 31.420 31.823 -0.006 0.000 1.183 4 V HN 1.312 nan 8.190 nan 0.000 0.390 5 K N -0.966 119.429 120.400 -0.008 0.000 2.329 5 K HA 0.191 4.506 4.320 -0.008 0.000 0.198 5 K C 1.733 178.330 176.600 -0.006 0.000 1.085 5 K CA 0.813 57.096 56.287 -0.006 0.000 0.961 5 K CB -0.580 31.920 32.500 0.001 0.000 0.971 5 K HN 0.604 nan 8.250 nan 0.000 0.502 6 E N 1.953 122.147 120.200 -0.009 0.000 2.110 6 E HA -0.081 4.264 4.350 -0.008 0.000 0.193 6 E C 2.096 178.688 176.600 -0.012 0.000 0.988 6 E CA 1.061 57.458 56.400 -0.005 0.000 0.804 6 E CB -0.527 29.158 29.700 -0.026 0.000 0.745 6 E HN 0.022 nan 8.360 nan 0.000 0.458 7 V N 0.764 120.659 119.914 -0.032 0.000 2.287 7 V HA -0.280 3.835 4.120 -0.008 0.000 0.248 7 V C 2.200 178.276 176.094 -0.030 0.000 1.053 7 V CA 1.731 64.006 62.300 -0.041 0.000 1.027 7 V CB -0.504 31.285 31.823 -0.056 0.000 0.646 7 V HN 0.258 nan 8.190 nan 0.000 0.447 8 L N 0.396 121.603 121.223 -0.025 0.000 2.056 8 L HA -0.180 4.155 4.340 -0.008 0.000 0.207 8 L C 2.634 179.498 176.870 -0.011 0.000 1.078 8 L CA 1.974 56.801 54.840 -0.021 0.000 0.749 8 L CB -0.821 41.227 42.059 -0.018 0.000 0.901 8 L HN 0.551 nan 8.230 nan 0.000 0.433 9 E N 0.337 120.537 120.200 -0.001 0.000 2.418 9 E HA -0.149 4.197 4.350 -0.008 0.000 0.197 9 E C 1.987 178.595 176.600 0.015 0.000 1.026 9 E CA 0.923 57.328 56.400 0.008 0.000 0.862 9 E CB -0.093 29.617 29.700 0.016 0.000 0.799 9 E HN 0.580 nan 8.360 nan 0.000 0.518 10 I N 1.053 121.633 120.570 0.016 0.000 2.731 10 I HA -0.004 4.161 4.170 -0.008 0.000 0.260 10 I C 2.552 178.672 176.117 0.005 0.000 1.138 10 I CA 0.537 61.852 61.300 0.025 0.000 1.461 10 I CB -0.069 37.959 38.000 0.047 0.000 1.128 10 I HN 0.150 nan 8.210 nan 0.000 0.438 11 A N 0.854 123.667 122.820 -0.011 0.000 1.883 11 A HA -0.235 4.081 4.320 -0.008 0.000 0.217 11 A C 2.190 179.763 177.584 -0.019 0.000 1.186 11 A CA 1.742 53.765 52.037 -0.024 0.000 0.624 11 A CB -0.552 18.427 19.000 -0.036 0.000 0.822 11 A HN 0.400 nan 8.150 nan 0.000 0.444 12 E N -0.198 119.994 120.200 -0.013 0.000 2.077 12 E HA -0.159 4.186 4.350 -0.008 0.000 0.193 12 E C 1.662 178.258 176.600 -0.006 0.000 0.989 12 E CA 1.143 57.536 56.400 -0.011 0.000 0.800 12 E CB -0.159 29.536 29.700 -0.008 0.000 0.746 12 E HN 0.570 nan 8.360 nan 0.000 0.452 13 K N 0.177 120.577 120.400 -0.000 0.000 2.574 13 K HA -0.027 4.288 4.320 -0.008 0.000 0.193 13 K C 1.670 178.271 176.600 0.002 0.000 1.035 13 K CA 0.483 56.772 56.287 0.003 0.000 0.982 13 K CB 0.213 32.720 32.500 0.010 0.000 0.795 13 K HN 0.210 nan 8.250 nan 0.000 0.491 14 I N -0.242 120.326 120.570 -0.004 0.000 3.194 14 I HA -0.112 4.053 4.170 -0.008 0.000 0.271 14 I C 2.290 178.400 176.117 -0.011 0.000 1.150 14 I CA 0.228 61.524 61.300 -0.006 0.000 1.440 14 I CB 0.054 38.047 38.000 -0.011 0.000 1.276 14 I HN -0.007 nan 8.210 nan 0.000 0.457 15 K N 1.818 122.208 120.400 -0.018 0.000 1.985 15 K HA -0.128 4.187 4.320 -0.008 0.000 0.210 15 K C 1.459 178.049 176.600 -0.016 0.000 1.047 15 K CA 1.847 58.120 56.287 -0.022 0.000 0.932 15 K CB -0.175 32.309 32.500 -0.027 0.000 0.716 15 K HN 0.284 nan 8.250 nan 0.000 0.439 16 N N 0.866 119.559 118.700 -0.012 0.000 2.609 16 N HA -0.102 4.633 4.740 -0.008 0.000 0.190 16 N C 0.250 175.757 175.510 -0.005 0.000 1.157 16 N CA 0.486 53.531 53.050 -0.008 0.000 0.918 16 N CB -0.117 38.366 38.487 -0.006 0.000 0.978 16 N HN 0.276 nan 8.380 nan 0.000 0.448 17 M N 0.320 119.918 119.600 -0.004 0.000 2.545 17 M HA -0.287 4.188 4.480 -0.008 0.000 0.192 17 M C -0.110 176.192 176.300 0.004 0.000 0.512 17 M CA 0.843 56.144 55.300 0.001 0.000 0.508 17 M CB -0.821 31.780 32.600 0.002 0.000 1.844 17 M HN 0.215 nan 8.290 nan 0.000 0.756 18 E N 0.110 120.311 120.200 0.003 0.000 2.515 18 E HA 0.062 4.407 4.350 -0.008 0.000 0.201 18 E C -0.013 176.591 176.600 0.006 0.000 1.071 18 E CA 0.581 56.984 56.400 0.004 0.000 0.880 18 E CB 0.099 29.801 29.700 0.003 0.000 0.828 18 E HN 0.662 nan 8.360 nan 0.000 0.540 19 I N 1.447 122.022 120.570 0.008 0.000 2.627 19 I HA 0.233 4.398 4.170 -0.008 0.000 0.288 19 I C -0.484 175.643 176.117 0.015 0.000 1.202 19 I CA -0.818 60.489 61.300 0.011 0.000 1.050 19 I CB 1.510 39.515 38.000 0.009 0.000 1.264 19 I HN -0.060 nan 8.210 nan 0.000 0.429 20 R N 4.480 124.993 120.500 0.021 0.000 2.869 20 R HA 0.951 5.286 4.340 -0.008 0.000 0.263 20 R C -0.609 175.714 176.300 0.039 0.000 1.066 20 R CA -0.926 55.191 56.100 0.029 0.000 0.960 20 R CB 2.195 32.512 30.300 0.030 0.000 1.221 20 R HN 0.771 nan 8.270 nan 0.000 0.474 21 G N -0.871 107.959 108.800 0.050 0.000 3.239 21 G HA2 0.284 4.239 3.960 -0.008 0.000 0.666 21 G HA3 0.284 4.239 3.960 -0.008 0.000 0.666 21 G C 0.446 175.396 174.900 0.083 0.000 1.313 21 G CA 0.040 45.179 45.100 0.065 0.000 1.001 21 G HN 0.874 nan 8.290 nan 0.000 0.573 22 A N 1.209 124.094 122.820 0.109 0.000 1.915 22 A HA 0.058 4.373 4.320 -0.008 0.000 0.220 22 A C 2.803 180.523 177.584 0.226 0.000 1.198 22 A CA 3.269 55.410 52.037 0.175 0.000 0.647 22 A CB -0.859 18.261 19.000 0.200 0.000 0.825 22 A HN 2.320 nan 8.150 nan 0.000 0.456 23 G N -0.822 108.113 108.800 0.225 0.000 2.404 23 G HA2 -0.173 3.783 3.960 -0.008 0.000 0.214 23 G HA3 -0.173 3.783 3.960 -0.008 0.000 0.214 23 G C 1.648 176.570 174.900 0.037 0.000 1.189 23 G CA 0.984 46.175 45.100 0.150 0.000 0.789 23 G HN 0.594 nan 8.290 nan 0.000 0.533 24 K N 0.395 120.823 120.400 0.047 0.000 2.020 24 K HA -0.135 4.180 4.320 -0.008 0.000 0.212 24 K C 2.555 179.167 176.600 0.020 0.000 1.050 24 K CA 1.712 58.014 56.287 0.024 0.000 0.929 24 K CB -0.492 32.023 32.500 0.025 0.000 0.714 24 K HN 0.559 nan 8.250 nan 0.000 0.443 25 I N -0.947 119.639 120.570 0.026 0.000 2.315 25 I HA -0.176 3.989 4.170 -0.008 0.000 0.248 25 I C 2.367 178.489 176.117 0.008 0.000 1.117 25 I CA 1.534 62.846 61.300 0.019 0.000 1.404 25 I CB -0.292 37.720 38.000 0.020 0.000 1.071 25 I HN 0.016 nan 8.210 nan 0.000 0.419 26 A N 1.824 124.643 122.820 -0.001 0.000 1.865 26 A HA -0.194 4.121 4.320 -0.008 0.000 0.217 26 A C 2.494 180.119 177.584 0.067 0.000 1.191 26 A CA 1.956 53.980 52.037 -0.022 0.000 0.623 26 A CB -0.796 18.124 19.000 -0.133 0.000 0.826 26 A HN 0.525 nan 8.150 nan 0.000 0.444 27 R N -0.321 120.246 120.500 0.111 0.000 2.105 27 R HA -0.091 4.244 4.340 -0.008 0.000 0.239 27 R C 2.494 178.862 176.300 0.113 0.000 1.135 27 R CA 1.592 57.784 56.100 0.152 0.000 0.967 27 R CB -0.440 29.895 30.300 0.058 0.000 0.861 27 R HN 0.513 nan 8.270 nan 0.000 0.442 28 S N 0.639 116.379 115.700 0.066 0.000 2.383 28 S HA -0.088 4.377 4.470 -0.008 0.000 0.227 28 S C 2.048 176.704 174.600 0.092 0.000 1.026 28 S CA 1.092 59.344 58.200 0.087 0.000 0.981 28 S CB -0.056 63.171 63.200 0.046 0.000 0.818 28 S HN 0.470 nan 8.310 nan 0.000 0.472 29 A N 1.525 124.357 122.820 0.020 0.000 1.902 29 A HA 0.136 4.451 4.320 -0.008 0.000 0.217 29 A C 2.324 179.880 177.584 -0.047 0.000 1.181 29 A CA 1.633 53.648 52.037 -0.036 0.000 0.623 29 A CB -0.969 17.977 19.000 -0.089 0.000 0.818 29 A HN 0.506 nan 8.150 nan 0.000 0.443 30 A N -1.729 121.063 122.820 -0.047 0.000 1.930 30 A HA -0.049 4.266 4.320 -0.008 0.000 0.217 30 A C 2.115 179.750 177.584 0.084 0.000 1.175 30 A CA 1.545 53.562 52.037 -0.033 0.000 0.627 30 A CB -0.746 18.235 19.000 -0.032 0.000 0.815 30 A HN 0.651 nan 8.150 nan 0.000 0.443 31 Y N 0.815 121.118 120.300 0.006 0.000 2.145 31 Y HA -0.124 4.421 4.550 -0.009 0.000 0.286 31 Y C 2.677 178.580 175.900 0.006 0.000 1.145 31 Y CA 1.058 59.170 58.100 0.019 0.000 1.148 31 Y CB -0.683 37.790 38.460 0.021 0.000 0.981 31 Y HN 0.318 nan 8.280 nan 0.000 0.507 32 A N 0.415 123.234 122.820 -0.002 0.000 1.873 32 A HA -0.218 4.097 4.320 -0.008 0.000 0.218 32 A C 2.331 179.841 177.584 -0.123 0.000 1.193 32 A CA 2.106 54.089 52.037 -0.089 0.000 0.629 32 A CB -1.295 17.684 19.000 -0.034 0.000 0.826 32 A HN 0.539 nan 8.150 nan 0.000 0.447 33 L N -0.848 120.324 121.223 -0.084 0.000 2.191 33 L HA -0.234 4.101 4.340 -0.008 0.000 0.212 33 L C 2.861 179.700 176.870 -0.051 0.000 1.103 33 L CA 1.634 56.434 54.840 -0.066 0.000 0.769 33 L CB -0.532 41.502 42.059 -0.042 0.000 0.908 33 L HN 0.617 nan 8.230 nan 0.000 0.438 34 Q N 0.475 120.222 119.800 -0.088 0.000 2.083 34 Q HA -0.162 4.173 4.340 -0.008 0.000 0.198 34 Q C 2.371 178.289 176.000 -0.137 0.000 0.969 34 Q CA 1.198 56.947 55.803 -0.090 0.000 0.838 34 Q CB 0.089 28.762 28.738 -0.109 0.000 0.900 34 Q HN 0.540 nan 8.270 nan 0.000 0.436 35 L N 0.475 121.542 121.223 -0.260 0.000 2.093 35 L HA -0.173 4.162 4.340 -0.008 0.000 0.208 35 L C 2.567 179.390 176.870 -0.078 0.000 1.085 35 L CA 0.966 55.677 54.840 -0.216 0.000 0.755 35 L CB -0.402 41.473 42.059 -0.307 0.000 0.904 35 L HN 0.278 nan 8.230 nan 0.000 0.435 36 Q N 0.644 120.410 119.800 -0.056 0.000 2.124 36 Q HA -0.149 4.186 4.340 -0.008 0.000 0.202 36 Q C 2.125 178.193 176.000 0.114 0.000 0.977 36 Q CA 2.025 57.831 55.803 0.004 0.000 0.850 36 Q CB -0.126 28.590 28.738 -0.037 0.000 0.901 36 Q HN 0.426 nan 8.270 nan 0.000 0.429 37 A N 0.264 123.166 122.820 0.136 0.000 1.874 37 A HA -0.103 4.212 4.320 -0.008 0.000 0.214 37 A C 1.886 179.579 177.584 0.182 0.000 1.189 37 A CA 1.290 53.519 52.037 0.319 0.000 0.615 37 A CB -0.448 18.718 19.000 0.276 0.000 0.830 37 A HN 0.505 nan 8.150 nan 0.000 0.443 38 E N -0.166 120.076 120.200 0.069 0.000 2.204 38 E HA -0.115 4.230 4.350 -0.008 0.000 0.194 38 E C 0.950 177.565 176.600 0.025 0.000 0.989 38 E CA 1.026 57.441 56.400 0.025 0.000 0.824 38 E CB -0.052 29.639 29.700 -0.016 0.000 0.756 38 E HN 0.560 nan 8.360 nan 0.000 0.477 39 K N 0.384 120.807 120.400 0.038 0.000 2.413 39 K HA 0.153 4.468 4.320 -0.008 0.000 0.204 39 K C 0.246 176.882 176.600 0.060 0.000 1.041 39 K CA -0.144 56.163 56.287 0.033 0.000 1.082 39 K CB 1.219 33.725 32.500 0.010 0.000 0.871 39 K HN -0.157 nan 8.250 nan 0.000 0.535 40 S N 1.518 117.290 115.700 0.119 0.000 2.549 40 S HA 0.099 4.564 4.470 -0.008 0.000 0.279 40 S C 0.502 175.160 174.600 0.097 0.000 1.321 40 S CA -0.137 58.160 58.200 0.162 0.000 1.054 40 S CB 0.559 63.995 63.200 0.392 0.000 0.899 40 S HN 0.166 nan 8.310 nan 0.000 0.497 41 K N 2.953 123.404 120.400 0.084 0.000 2.570 41 K HA 0.284 4.599 4.320 -0.008 0.000 0.210 41 K C 0.383 177.019 176.600 0.061 0.000 1.048 41 K CA -0.265 56.053 56.287 0.050 0.000 1.167 41 K CB 0.307 32.830 32.500 0.038 0.000 0.892 41 K HN 0.657 nan 8.250 nan 0.000 0.480 42 A N 1.115 123.998 122.820 0.106 0.000 2.498 42 A HA 0.047 4.363 4.320 -0.008 0.000 0.239 42 A C 1.247 178.863 177.584 0.053 0.000 1.068 42 A CA 0.330 52.443 52.037 0.126 0.000 0.766 42 A CB 0.191 19.362 19.000 0.286 0.000 1.003 42 A HN 0.380 nan 8.150 nan 0.000 0.497 43 T N -0.917 113.672 114.554 0.057 0.000 2.971 43 T HA 0.130 4.475 4.350 -0.008 0.000 0.252 43 T C 0.489 175.214 174.700 0.040 0.000 1.022 43 T CA 0.200 62.317 62.100 0.030 0.000 0.980 43 T CB -0.132 68.753 68.868 0.028 0.000 1.044 43 T HN 0.615 nan 8.240 nan 0.000 0.501 44 N N 0.553 119.300 118.700 0.079 0.000 2.370 44 N HA 0.328 5.064 4.740 -0.008 0.000 0.303 44 N C 1.106 176.712 175.510 0.160 0.000 1.103 44 N CA -0.322 52.787 53.050 0.098 0.000 0.848 44 N CB 2.531 41.078 38.487 0.100 0.000 1.235 44 N HN -0.068 nan 8.380 nan 0.000 0.496 45 V N 1.800 121.814 119.914 0.167 0.000 2.270 45 V HA -0.169 3.946 4.120 -0.008 0.000 0.245 45 V C 1.486 177.796 176.094 0.360 0.000 1.043 45 V CA 1.588 64.042 62.300 0.256 0.000 1.014 45 V CB -0.455 31.492 31.823 0.207 0.000 0.645 45 V HN 0.671 nan 8.190 nan 0.000 0.447 46 D N -0.018 120.575 120.400 0.322 0.000 2.221 46 D HA -0.192 4.443 4.640 -0.008 0.000 0.204 46 D C 2.104 178.533 176.300 0.216 0.000 0.982 46 D CA 1.358 55.548 54.000 0.316 0.000 0.857 46 D CB -0.073 40.886 40.800 0.265 0.000 0.934 46 D HN 0.521 nan 8.370 nan 0.000 0.475 47 E N 0.023 120.345 120.200 0.203 0.000 2.216 47 E HA -0.098 4.247 4.350 -0.008 0.000 0.192 47 E C 1.631 178.357 176.600 0.209 0.000 0.988 47 E CA 0.257 56.752 56.400 0.158 0.000 0.834 47 E CB -0.330 29.451 29.700 0.135 0.000 0.772 47 E HN 0.198 nan 8.360 nan 0.000 0.479 48 F N -0.383 119.638 119.950 0.118 0.000 2.187 48 F HA 0.015 4.537 4.527 -0.008 0.000 0.295 48 F C 1.980 177.903 175.800 0.204 0.000 1.091 48 F CA 1.273 59.352 58.000 0.132 0.000 1.308 48 F CB -0.631 38.449 39.000 0.134 0.000 1.030 48 F HN 0.203 nan 8.300 nan 0.000 0.487 49 W N 1.751 122.978 121.300 -0.121 0.000 2.350 49 W HA -0.272 4.387 4.660 -0.003 0.000 0.289 49 W C 2.292 178.630 176.519 -0.303 0.000 1.215 49 W CA 1.367 58.514 57.345 -0.331 0.000 1.236 49 W CB -0.103 29.043 29.460 -0.525 0.000 1.130 49 W HN 0.057 nan 8.180 nan 0.000 0.541 50 K N 0.716 121.018 120.400 -0.164 0.000 2.155 50 K HA -0.169 4.146 4.320 -0.008 0.000 0.203 50 K C 1.716 178.175 176.600 -0.234 0.000 1.052 50 K CA 1.412 57.545 56.287 -0.257 0.000 0.948 50 K CB -0.239 32.189 32.500 -0.120 0.000 0.728 50 K HN 0.164 nan 8.250 nan 0.000 0.448 51 E N -0.082 120.009 120.200 -0.182 0.000 2.208 51 E HA -0.132 4.213 4.350 -0.008 0.000 0.193 51 E C 1.928 178.384 176.600 -0.241 0.000 0.988 51 E CA 0.730 57.033 56.400 -0.163 0.000 0.828 51 E CB 0.103 29.756 29.700 -0.078 0.000 0.763 51 E HN 0.314 nan 8.360 nan 0.000 0.478 52 M N 0.613 120.002 119.600 -0.352 0.000 2.160 52 M HA -0.066 4.409 4.480 -0.008 0.000 0.264 52 M C 1.966 178.076 176.300 -0.317 0.000 1.073 52 M CA 1.351 56.465 55.300 -0.311 0.000 1.142 52 M CB -0.642 31.823 32.600 -0.225 0.000 1.358 52 M HN -0.055 nan 8.290 nan 0.000 0.422 53 K N 0.064 120.176 120.400 -0.480 0.000 2.032 53 K HA -0.235 4.080 4.320 -0.008 0.000 0.209 53 K C 2.100 178.574 176.600 -0.212 0.000 1.048 53 K CA 1.635 57.689 56.287 -0.388 0.000 0.927 53 K CB -0.267 31.912 32.500 -0.535 0.000 0.712 53 K HN 0.379 nan 8.250 nan 0.000 0.441 54 Q N 0.375 120.055 119.800 -0.201 0.000 2.119 54 Q HA -0.129 4.206 4.340 -0.008 0.000 0.201 54 Q C 2.016 177.929 176.000 -0.144 0.000 0.972 54 Q CA 1.309 57.031 55.803 -0.134 0.000 0.847 54 Q CB -0.064 28.608 28.738 -0.110 0.000 0.903 54 Q HN 0.346 nan 8.270 nan 0.000 0.433 55 A N 0.769 123.490 122.820 -0.165 0.000 1.883 55 A HA -0.200 4.115 4.320 -0.008 0.000 0.217 55 A C 2.264 179.724 177.584 -0.208 0.000 1.186 55 A CA 1.932 53.875 52.037 -0.157 0.000 0.624 55 A CB -1.124 17.787 19.000 -0.148 0.000 0.822 55 A HN 0.556 nan 8.150 nan 0.000 0.444 56 A N -0.610 122.036 122.820 -0.291 0.000 1.873 56 A HA -0.128 4.188 4.320 -0.008 0.000 0.215 56 A C 2.136 179.342 177.584 -0.631 0.000 1.186 56 A CA 1.882 53.613 52.037 -0.510 0.000 0.616 56 A CB -0.504 18.115 19.000 -0.634 0.000 0.823 56 A HN 0.529 nan 8.150 nan 0.000 0.442 57 K N -0.233 119.882 120.400 -0.475 0.000 2.113 57 K HA -0.167 4.148 4.320 -0.008 0.000 0.208 57 K C 1.766 178.316 176.600 -0.084 0.000 1.047 57 K CA 1.786 57.959 56.287 -0.191 0.000 0.928 57 K CB -0.341 32.177 32.500 0.030 0.000 0.716 57 K HN 0.567 nan 8.250 nan 0.000 0.446 58 I N 0.825 121.322 120.570 -0.121 0.000 2.252 58 I HA -0.279 3.886 4.170 -0.008 0.000 0.245 58 I C 2.074 178.137 176.117 -0.090 0.000 1.102 58 I CA 0.957 62.206 61.300 -0.084 0.000 1.385 58 I CB -0.156 37.795 38.000 -0.081 0.000 1.064 58 I HN 0.155 nan 8.210 nan 0.000 0.414 59 L N -0.537 120.607 121.223 -0.131 0.000 2.109 59 L HA -0.174 4.161 4.340 -0.008 0.000 0.207 59 L C 2.555 179.384 176.870 -0.067 0.000 1.086 59 L CA 0.965 55.739 54.840 -0.110 0.000 0.760 59 L CB -0.658 41.312 42.059 -0.150 0.000 0.910 59 L HN 0.167 nan 8.230 nan 0.000 0.437 60 F N 1.552 121.322 119.950 -0.300 0.000 2.126 60 F HA -0.208 4.313 4.527 -0.010 0.000 0.299 60 F C 2.293 178.052 175.800 -0.069 0.000 1.096 60 F CA 1.591 59.461 58.000 -0.217 0.000 1.255 60 F CB -0.268 38.550 39.000 -0.304 0.000 0.997 60 F HN 0.084 nan 8.300 nan 0.000 0.479 61 E N -0.684 119.417 120.200 -0.164 0.000 2.478 61 E HA -0.122 4.223 4.350 -0.008 0.000 0.198 61 E C 2.042 178.542 176.600 -0.167 0.000 1.046 61 E CA 1.096 57.359 56.400 -0.227 0.000 0.870 61 E CB -0.194 29.446 29.700 -0.100 0.000 0.818 61 E HN 0.576 nan 8.360 nan 0.000 0.527 62 T N -1.106 113.374 114.554 -0.124 0.000 2.857 62 T HA -0.052 4.293 4.350 -0.008 0.000 0.266 62 T C 1.268 175.916 174.700 -0.087 0.000 1.048 62 T CA 0.507 62.555 62.100 -0.085 0.000 1.139 62 T CB 0.118 68.951 68.868 -0.058 0.000 0.874 62 T HN -0.038 nan 8.240 nan 0.000 0.455 63 R N 0.823 121.260 120.500 -0.105 0.000 2.924 63 R HA 0.249 4.585 4.340 -0.008 0.000 0.233 63 R C -2.645 173.596 176.300 -0.099 0.000 1.685 63 R CA -1.152 54.899 56.100 -0.081 0.000 1.462 63 R CB 1.413 31.691 30.300 -0.037 0.000 1.542 63 R HN 0.185 nan 8.270 nan 0.000 0.667 64 P HA -0.252 nan 4.420 nan 0.000 0.216 64 P C 1.607 178.904 177.300 -0.006 0.000 1.153 64 P CA 1.870 64.853 63.100 -0.195 0.000 0.858 64 P CB 0.204 31.745 31.700 -0.265 0.000 0.789 65 T N -2.148 112.399 114.554 -0.011 0.000 2.685 65 T HA -0.171 4.174 4.350 -0.008 0.000 0.268 65 T C 1.065 175.769 174.700 0.007 0.000 1.034 65 T CA 0.957 63.070 62.100 0.022 0.000 1.149 65 T CB -1.410 67.467 68.868 0.015 0.000 0.860 65 T HN 0.151 nan 8.240 nan 0.000 0.449 66 A N 0.683 123.502 122.820 -0.001 0.000 2.520 66 A HA 0.463 4.778 4.320 -0.008 0.000 0.235 66 A C 1.476 179.030 177.584 -0.049 0.000 1.065 66 A CA -0.053 51.975 52.037 -0.015 0.000 0.764 66 A CB 0.353 19.357 19.000 0.007 0.000 1.002 66 A HN 0.311 nan 8.150 nan 0.000 0.502 67 V N 2.139 121.976 119.914 -0.129 0.000 2.672 67 V HA -0.101 4.014 4.120 -0.008 0.000 0.242 67 V C 2.636 178.689 176.094 -0.068 0.000 1.059 67 V CA 1.774 63.917 62.300 -0.263 0.000 1.081 67 V CB -0.765 30.786 31.823 -0.454 0.000 0.752 67 V HN 1.106 nan 8.190 nan 0.000 0.472 68 S N 1.156 116.876 115.700 0.033 0.000 2.382 68 S HA -0.210 4.255 4.470 -0.008 0.000 0.228 68 S C 1.959 176.593 174.600 0.056 0.000 1.027 68 S CA 1.715 60.004 58.200 0.147 0.000 0.991 68 S CB -0.649 62.707 63.200 0.261 0.000 0.823 68 S HN 0.374 nan 8.310 nan 0.000 0.469 69 L N 3.886 125.132 121.223 0.039 0.000 1.933 69 L HA -0.018 4.317 4.340 -0.008 0.000 0.220 69 L C -0.785 176.107 176.870 0.037 0.000 1.078 69 L CA 2.418 57.272 54.840 0.023 0.000 0.773 69 L CB -1.553 40.535 42.059 0.048 0.000 0.890 69 L HN 0.171 nan 8.230 nan 0.000 0.434 70 P HA -0.167 nan 4.420 nan 0.000 0.220 70 P C 0.847 178.222 177.300 0.126 0.000 1.144 70 P CA 1.626 64.858 63.100 0.219 0.000 0.800 70 P CB -0.344 31.611 31.700 0.425 0.000 0.772 71 N N 0.202 118.896 118.700 -0.011 0.000 2.171 71 N HA -0.059 4.676 4.740 -0.008 0.000 0.184 71 N C 1.985 177.497 175.510 0.004 0.000 1.021 71 N CA 1.403 54.324 53.050 -0.215 0.000 0.854 71 N CB -0.810 37.363 38.487 -0.523 0.000 0.994 71 N HN 0.099 nan 8.380 nan 0.000 0.426 72 A N 1.563 124.285 122.820 -0.164 0.000 1.902 72 A HA -0.094 4.222 4.320 -0.008 0.000 0.217 72 A C 2.078 179.512 177.584 -0.249 0.000 1.181 72 A CA 1.005 52.673 52.037 -0.615 0.000 0.623 72 A CB -0.492 18.117 19.000 -0.651 0.000 0.818 72 A HN 0.099 nan 8.150 nan 0.000 0.443 73 L N -0.334 120.828 121.223 -0.102 0.000 2.017 73 L HA -0.109 4.227 4.340 -0.008 0.000 0.208 73 L C 2.609 179.640 176.870 0.268 0.000 1.073 73 L CA 1.764 56.583 54.840 -0.035 0.000 0.745 73 L CB -1.590 40.258 42.059 -0.352 0.000 0.894 73 L HN 0.420 nan 8.230 nan 0.000 0.432 74 R N -1.391 119.354 120.500 0.409 0.000 2.080 74 R HA -0.250 4.085 4.340 -0.008 0.000 0.236 74 R C 2.267 178.857 176.300 0.483 0.000 1.137 74 R CA 1.766 58.158 56.100 0.486 0.000 0.943 74 R CB -0.747 29.811 30.300 0.431 0.000 0.846 74 R HN 0.247 nan 8.270 nan 0.000 0.431 75 Y N 1.382 121.938 120.300 0.426 0.000 2.040 75 Y HA -0.335 4.210 4.550 -0.009 0.000 0.275 75 Y C 2.250 178.298 175.900 0.247 0.000 1.171 75 Y CA 1.928 60.245 58.100 0.360 0.000 1.123 75 Y CB -0.363 38.305 38.460 0.347 0.000 0.963 75 Y HN -0.202 nan 8.280 nan 0.000 0.493 76 V N -0.136 119.984 119.914 0.342 0.000 2.307 76 V HA -0.334 3.781 4.120 -0.008 0.000 0.245 76 V C 2.355 178.572 176.094 0.205 0.000 1.045 76 V CA 2.036 64.474 62.300 0.230 0.000 1.024 76 V CB -0.605 31.316 31.823 0.163 0.000 0.651 76 V HN 0.436 nan 8.190 nan 0.000 0.449 77 M N -0.494 119.271 119.600 0.274 0.000 2.175 77 M HA -0.122 4.354 4.480 -0.008 0.000 0.264 77 M C 2.223 178.724 176.300 0.334 0.000 1.063 77 M CA 1.821 57.337 55.300 0.360 0.000 1.119 77 M CB -1.475 31.396 32.600 0.453 0.000 1.377 77 M HN 0.559 nan 8.290 nan 0.000 0.415 78 H N 0.606 119.797 119.070 0.201 0.000 2.353 78 H HA -0.058 4.492 4.556 -0.009 0.000 0.300 78 H C 2.070 177.438 175.328 0.066 0.000 1.090 78 H CA 2.059 58.187 56.048 0.133 0.000 1.327 78 H CB 0.084 29.913 29.762 0.112 0.000 1.383 78 H HN 0.272 nan 8.280 nan 0.000 0.508 79 R N -0.708 119.761 120.500 -0.050 0.000 2.115 79 R HA -0.005 4.330 4.340 -0.008 0.000 0.230 79 R C 2.601 178.835 176.300 -0.110 0.000 1.111 79 R CA 0.887 56.904 56.100 -0.138 0.000 0.976 79 R CB -0.245 29.998 30.300 -0.095 0.000 0.870 79 R HN 0.473 nan 8.270 nan 0.000 0.445 80 G N 1.280 110.061 108.800 -0.032 0.000 2.394 80 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.214 80 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.214 80 G C 1.389 176.042 174.900 -0.412 0.000 1.176 80 G CA 0.207 45.230 45.100 -0.129 0.000 0.786 80 G HN 0.068 nan 8.290 nan 0.000 0.533 81 K N 0.646 120.926 120.400 -0.201 0.000 2.032 81 K HA -0.041 4.274 4.320 -0.008 0.000 0.209 81 K C 2.504 179.002 176.600 -0.170 0.000 1.048 81 K CA 1.059 57.280 56.287 -0.110 0.000 0.927 81 K CB -0.580 32.085 32.500 0.275 0.000 0.712 81 K HN 0.383 nan 8.250 nan 0.000 0.441 82 I N 0.767 121.202 120.570 -0.225 0.000 2.099 82 I HA -0.339 3.827 4.170 -0.008 0.000 0.239 82 I C 2.474 178.484 176.117 -0.179 0.000 1.066 82 I CA 1.405 62.574 61.300 -0.217 0.000 1.324 82 I CB -0.478 37.348 38.000 -0.291 0.000 1.037 82 I HN 0.193 nan 8.210 nan 0.000 0.401 83 A N 0.376 123.088 122.820 -0.181 0.000 1.869 83 A HA -0.348 3.967 4.320 -0.008 0.000 0.218 83 A C 2.285 179.752 177.584 -0.194 0.000 1.203 83 A CA 2.247 54.193 52.037 -0.152 0.000 0.638 83 A CB -1.444 17.489 19.000 -0.111 0.000 0.831 83 A HN 0.560 nan 8.150 nan 0.000 0.450 84 Y N 1.584 121.640 120.300 -0.406 0.000 2.062 84 Y HA -0.291 4.256 4.550 -0.005 0.000 0.276 84 Y C 2.598 178.332 175.900 -0.275 0.000 1.189 84 Y CA 2.139 59.962 58.100 -0.462 0.000 1.130 84 Y CB -0.667 37.199 38.460 -0.991 0.000 0.959 84 Y HN 0.284 nan 8.280 nan 0.000 0.499 85 S N -0.819 114.677 115.700 -0.340 0.000 2.500 85 S HA -0.123 4.342 4.470 -0.008 0.000 0.239 85 S C 1.713 176.148 174.600 -0.275 0.000 0.989 85 S CA 1.094 59.111 58.200 -0.305 0.000 0.951 85 S CB -0.305 62.833 63.200 -0.103 0.000 0.759 85 S HN 0.434 nan 8.310 nan 0.000 0.523 86 S N 0.311 115.860 115.700 -0.252 0.000 2.605 86 S HA 0.379 4.844 4.470 -0.008 0.000 0.217 86 S C 1.072 175.555 174.600 -0.195 0.000 0.958 86 S CA 0.300 58.391 58.200 -0.183 0.000 0.919 86 S CB 0.322 63.441 63.200 -0.135 0.000 0.780 86 S HN 0.698 nan 8.310 nan 0.000 0.507 87 G N 1.759 110.389 108.800 -0.284 0.000 2.341 87 G HA2 -0.088 3.867 3.960 -0.008 0.000 0.278 87 G HA3 -0.088 3.867 3.960 -0.008 0.000 0.278 87 G C -0.056 174.735 174.900 -0.182 0.000 1.111 87 G CA -0.078 44.877 45.100 -0.243 0.000 0.982 87 G HN 0.750 nan 8.290 nan 0.000 0.502 88 A N -0.048 122.654 122.820 -0.197 0.000 2.310 88 A HA 0.719 5.034 4.320 -0.008 0.000 0.299 88 A C 0.385 177.931 177.584 -0.064 0.000 1.147 88 A CA -0.123 51.846 52.037 -0.113 0.000 0.818 88 A CB 0.737 19.680 19.000 -0.095 0.000 1.096 88 A HN 0.401 nan 8.150 nan 0.000 0.495 89 D N 0.249 120.623 120.400 -0.043 0.000 2.384 89 D HA 0.221 4.857 4.640 -0.008 0.000 0.244 89 D C 1.511 177.815 176.300 0.005 0.000 1.251 89 D CA -0.332 53.657 54.000 -0.019 0.000 0.961 89 D CB 0.390 41.168 40.800 -0.037 0.000 1.116 89 D HN 0.373 nan 8.370 nan 0.000 0.484 90 L N 0.776 121.995 121.223 -0.006 0.000 2.043 90 L HA -0.189 4.146 4.340 -0.008 0.000 0.212 90 L C 1.636 178.403 176.870 -0.172 0.000 1.075 90 L CA 1.887 56.686 54.840 -0.068 0.000 0.752 90 L CB -0.404 41.596 42.059 -0.097 0.000 0.891 90 L HN 0.349 nan 8.230 nan 0.000 0.432 91 E N -0.691 119.443 120.200 -0.110 0.000 2.158 91 E HA -0.155 4.191 4.350 -0.008 0.000 0.191 91 E C 2.176 178.773 176.600 -0.006 0.000 0.982 91 E CA 0.876 57.226 56.400 -0.084 0.000 0.823 91 E CB -0.123 29.540 29.700 -0.063 0.000 0.766 91 E HN 0.699 nan 8.360 nan 0.000 0.468 92 Q N 0.221 120.012 119.800 -0.015 0.000 2.119 92 Q HA -0.111 4.225 4.340 -0.008 0.000 0.201 92 Q C 2.208 178.268 176.000 0.100 0.000 0.972 92 Q CA 0.778 56.581 55.803 0.001 0.000 0.847 92 Q CB -0.056 28.653 28.738 -0.048 0.000 0.903 92 Q HN 0.106 nan 8.270 nan 0.000 0.433 93 L N 0.868 122.151 121.223 0.100 0.000 2.072 93 L HA -0.118 4.217 4.340 -0.008 0.000 0.205 93 L C 2.357 179.408 176.870 0.301 0.000 1.079 93 L CA 1.618 56.565 54.840 0.178 0.000 0.752 93 L CB -0.417 41.781 42.059 0.233 0.000 0.906 93 L HN 0.039 nan 8.230 nan 0.000 0.436 94 R N -1.261 119.371 120.500 0.220 0.000 2.083 94 R HA -0.260 4.075 4.340 -0.008 0.000 0.237 94 R C 2.374 178.800 176.300 0.209 0.000 1.137 94 R CA 2.139 58.358 56.100 0.199 0.000 0.951 94 R CB -0.697 29.496 30.300 -0.179 0.000 0.851 94 R HN 0.408 nan 8.270 nan 0.000 0.434 95 F N 0.930 120.903 119.950 0.039 0.000 2.075 95 F HA -0.196 4.326 4.527 -0.008 0.000 0.297 95 F C 2.104 177.939 175.800 0.058 0.000 1.113 95 F CA 1.568 59.590 58.000 0.037 0.000 1.218 95 F CB -0.532 38.474 39.000 0.009 0.000 0.984 95 F HN -0.188 nan 8.300 nan 0.000 0.472 96 V N 0.892 121.021 119.914 0.359 0.000 2.324 96 V HA -0.344 3.771 4.120 -0.008 0.000 0.250 96 V C 2.412 178.571 176.094 0.109 0.000 1.060 96 V CA 2.225 64.659 62.300 0.224 0.000 1.042 96 V CB -0.582 31.332 31.823 0.152 0.000 0.650 96 V HN 0.391 nan 8.190 nan 0.000 0.450 97 I N -0.670 119.979 120.570 0.131 0.000 2.110 97 I HA -0.235 3.930 4.170 -0.008 0.000 0.236 97 I C 2.286 178.451 176.117 0.080 0.000 1.068 97 I CA 1.859 63.234 61.300 0.126 0.000 1.333 97 I CB -0.379 37.732 38.000 0.186 0.000 1.054 97 I HN 0.196 nan 8.210 nan 0.000 0.402 98 I N 0.807 121.404 120.570 0.045 0.000 2.145 98 I HA -0.407 3.758 4.170 -0.008 0.000 0.244 98 I C 2.480 178.566 176.117 -0.052 0.000 1.075 98 I CA 1.562 62.853 61.300 -0.014 0.000 1.332 98 I CB -0.702 37.255 38.000 -0.072 0.000 1.033 98 I HN 0.414 nan 8.210 nan 0.000 0.410 99 N N 1.030 119.639 118.700 -0.151 0.000 2.043 99 N HA -0.188 4.547 4.740 -0.008 0.000 0.193 99 N C 1.922 177.457 175.510 0.041 0.000 1.037 99 N CA 1.927 54.888 53.050 -0.150 0.000 0.851 99 N CB -0.039 38.287 38.487 -0.269 0.000 1.027 99 N HN 0.378 nan 8.380 nan 0.000 0.422 100 A N 0.851 123.736 122.820 0.108 0.000 1.933 100 A HA -0.009 4.306 4.320 -0.008 0.000 0.218 100 A C 2.402 180.196 177.584 0.351 0.000 1.175 100 A CA 1.962 54.153 52.037 0.257 0.000 0.628 100 A CB -0.844 18.274 19.000 0.197 0.000 0.814 100 A HN 0.451 nan 8.150 nan 0.000 0.444 101 A N -0.138 122.817 122.820 0.225 0.000 1.877 101 A HA -0.174 4.141 4.320 -0.008 0.000 0.216 101 A C 2.120 179.842 177.584 0.230 0.000 1.186 101 A CA 1.841 54.005 52.037 0.211 0.000 0.620 101 A CB -0.437 18.637 19.000 0.123 0.000 0.822 101 A HN 0.539 nan 8.150 nan 0.000 0.443 102 K N -0.680 119.819 120.400 0.166 0.000 2.148 102 K HA -0.142 4.174 4.320 -0.008 0.000 0.204 102 K C 2.097 178.799 176.600 0.170 0.000 1.050 102 K CA 1.339 57.715 56.287 0.149 0.000 0.942 102 K CB -0.085 32.460 32.500 0.075 0.000 0.724 102 K HN 0.716 nan 8.250 nan 0.000 0.446 103 E N 0.399 120.714 120.200 0.192 0.000 2.072 103 E HA -0.193 4.152 4.350 -0.008 0.000 0.191 103 E C 1.795 178.496 176.600 0.168 0.000 0.985 103 E CA 0.830 57.352 56.400 0.204 0.000 0.801 103 E CB -0.056 29.797 29.700 0.256 0.000 0.750 103 E HN 0.251 nan 8.360 nan 0.000 0.452 104 F N 1.194 121.142 119.950 -0.003 0.000 2.113 104 F HA -0.103 4.420 4.527 -0.006 0.000 0.297 104 F C 1.922 177.660 175.800 -0.103 0.000 1.103 104 F CA 1.335 59.189 58.000 -0.244 0.000 1.248 104 F CB -0.134 38.660 39.000 -0.343 0.000 0.999 104 F HN -0.014 nan 8.300 nan 0.000 0.475 105 I N -0.213 120.480 120.570 0.206 0.000 2.163 105 I HA -0.365 3.800 4.170 -0.008 0.000 0.243 105 I C 2.492 178.615 176.117 0.010 0.000 1.085 105 I CA 1.931 63.300 61.300 0.116 0.000 1.347 105 I CB -0.764 37.347 38.000 0.186 0.000 1.044 105 I HN 0.243 nan 8.210 nan 0.000 0.408 106 H N 1.221 120.274 119.070 -0.028 0.000 2.319 106 H HA -0.186 4.364 4.556 -0.009 0.000 0.299 106 H C 1.997 177.279 175.328 -0.077 0.000 1.092 106 H CA 2.304 58.331 56.048 -0.034 0.000 1.302 106 H CB -0.218 29.542 29.762 -0.004 0.000 1.373 106 H HN 0.208 nan 8.280 nan 0.000 0.497 107 N N -0.746 117.846 118.700 -0.180 0.000 2.166 107 N HA -0.157 4.578 4.740 -0.008 0.000 0.186 107 N C 2.045 177.400 175.510 -0.258 0.000 1.019 107 N CA 1.297 54.197 53.050 -0.250 0.000 0.856 107 N CB -0.285 38.075 38.487 -0.211 0.000 0.993 107 N HN 0.312 nan 8.380 nan 0.000 0.426 108 S N 0.194 115.684 115.700 -0.349 0.000 2.402 108 S HA -0.077 4.388 4.470 -0.008 0.000 0.229 108 S C 1.537 176.072 174.600 -0.108 0.000 1.021 108 S CA 1.032 59.096 58.200 -0.228 0.000 0.974 108 S CB -0.178 62.737 63.200 -0.475 0.000 0.800 108 S HN 0.324 nan 8.310 nan 0.000 0.484 109 E N 0.053 120.165 120.200 -0.148 0.000 2.204 109 E HA -0.038 4.307 4.350 -0.008 0.000 0.194 109 E C 1.651 178.178 176.600 -0.122 0.000 0.989 109 E CA 0.720 57.055 56.400 -0.109 0.000 0.824 109 E CB 0.100 29.741 29.700 -0.099 0.000 0.756 109 E HN 0.286 nan 8.360 nan 0.000 0.477 110 K N -0.098 120.190 120.400 -0.188 0.000 2.374 110 K HA 0.200 4.515 4.320 -0.008 0.000 0.196 110 K C 1.633 178.183 176.600 -0.084 0.000 1.023 110 K CA 0.340 56.533 56.287 -0.158 0.000 1.103 110 K CB 0.562 32.914 32.500 -0.247 0.000 0.848 110 K HN 0.022 nan 8.250 nan 0.000 0.528 111 A N 1.935 124.721 122.820 -0.057 0.000 1.859 111 A HA -0.179 4.136 4.320 -0.008 0.000 0.217 111 A C 2.179 179.762 177.584 -0.003 0.000 1.198 111 A CA 1.431 53.458 52.037 -0.016 0.000 0.629 111 A CB -0.817 18.189 19.000 0.010 0.000 0.830 111 A HN 0.213 nan 8.150 nan 0.000 0.446 112 L N -0.943 120.278 121.223 -0.003 0.000 2.043 112 L HA -0.268 4.067 4.340 -0.008 0.000 0.212 112 L C 2.728 179.594 176.870 -0.006 0.000 1.075 112 L CA 2.065 56.905 54.840 -0.001 0.000 0.752 112 L CB -0.578 41.482 42.059 0.001 0.000 0.891 112 L HN 0.648 nan 8.230 nan 0.000 0.432 113 E N 0.282 120.469 120.200 -0.022 0.000 2.028 113 E HA -0.212 4.134 4.350 -0.008 0.000 0.191 113 E C 2.397 178.969 176.600 -0.046 0.000 0.988 113 E CA 1.032 57.409 56.400 -0.038 0.000 0.799 113 E CB 0.093 29.763 29.700 -0.051 0.000 0.755 113 E HN 0.363 nan 8.360 nan 0.000 0.447 114 R N 0.192 120.670 120.500 -0.037 0.000 2.081 114 R HA -0.104 4.231 4.340 -0.008 0.000 0.235 114 R C 2.541 178.883 176.300 0.070 0.000 1.131 114 R CA 1.395 57.469 56.100 -0.043 0.000 0.960 114 R CB -0.360 29.965 30.300 0.043 0.000 0.856 114 R HN 0.308 nan 8.270 nan 0.000 0.436 115 I N 0.266 120.910 120.570 0.124 0.000 2.208 115 I HA -0.220 3.945 4.170 -0.008 0.000 0.245 115 I C 2.566 178.751 176.117 0.114 0.000 1.097 115 I CA 1.518 62.917 61.300 0.165 0.000 1.363 115 I CB -0.724 37.324 38.000 0.080 0.000 1.051 115 I HN 0.342 nan 8.210 nan 0.000 0.413 116 G N 0.438 109.264 108.800 0.043 0.000 2.476 116 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.218 116 G HA3 -0.245 3.710 3.960 -0.008 0.000 0.218 116 G C 1.535 176.439 174.900 0.007 0.000 1.164 116 G CA 0.662 45.775 45.100 0.022 0.000 0.768 116 G HN 0.311 nan 8.290 nan 0.000 0.560 117 E N 0.434 120.597 120.200 -0.062 0.000 2.031 117 E HA -0.075 4.270 4.350 -0.008 0.000 0.193 117 E C 2.307 178.845 176.600 -0.103 0.000 0.994 117 E CA 0.662 56.976 56.400 -0.144 0.000 0.800 117 E CB -0.527 28.985 29.700 -0.312 0.000 0.752 117 E HN 0.442 nan 8.360 nan 0.000 0.447 118 F N 1.016 120.973 119.950 0.011 0.000 2.126 118 F HA -0.099 4.423 4.527 -0.008 0.000 0.299 118 F C 2.527 178.349 175.800 0.037 0.000 1.096 118 F CA 1.469 59.481 58.000 0.021 0.000 1.255 118 F CB -1.028 37.982 39.000 0.016 0.000 0.997 118 F HN 0.112 nan 8.300 nan 0.000 0.479 119 G N -0.961 107.973 108.800 0.223 0.000 2.403 119 G HA2 -0.084 3.871 3.960 -0.008 0.000 0.216 119 G HA3 -0.084 3.871 3.960 -0.008 0.000 0.216 119 G C 1.873 176.849 174.900 0.126 0.000 1.154 119 G CA 0.642 45.840 45.100 0.164 0.000 0.784 119 G HN 0.451 nan 8.290 nan 0.000 0.538 120 A N 0.856 123.730 122.820 0.089 0.000 2.019 120 A HA -0.001 4.315 4.320 -0.008 0.000 0.219 120 A C 2.218 179.837 177.584 0.058 0.000 1.164 120 A CA 1.751 53.828 52.037 0.066 0.000 0.644 120 A CB -0.298 18.725 19.000 0.038 0.000 0.805 120 A HN 0.391 nan 8.150 nan 0.000 0.449 121 K N -0.826 119.613 120.400 0.065 0.000 2.362 121 K HA -0.006 4.309 4.320 -0.008 0.000 0.200 121 K C 1.310 177.941 176.600 0.053 0.000 1.046 121 K CA 0.593 56.912 56.287 0.054 0.000 0.952 121 K CB 0.015 32.559 32.500 0.073 0.000 0.753 121 K HN 0.223 nan 8.250 nan 0.000 0.466 122 R N 0.536 121.085 120.500 0.081 0.000 2.427 122 R HA 0.184 4.519 4.340 -0.008 0.000 0.262 122 R C -0.147 176.187 176.300 0.057 0.000 0.943 122 R CA 0.129 56.269 56.100 0.066 0.000 1.081 122 R CB 0.484 30.880 30.300 0.161 0.000 1.166 122 R HN 0.051 nan 8.270 nan 0.000 0.534 123 I N 1.474 122.079 120.570 0.059 0.000 2.378 123 I HA 0.273 4.438 4.170 -0.008 0.000 0.291 123 I C 0.165 176.303 176.117 0.036 0.000 0.992 123 I CA -0.692 60.645 61.300 0.062 0.000 1.154 123 I CB 1.824 39.873 38.000 0.083 0.000 1.315 123 I HN -0.092 nan 8.210 nan 0.000 0.448 124 E N 2.896 123.112 120.200 0.027 0.000 2.222 124 E HA 0.210 4.555 4.350 -0.008 0.000 0.272 124 E C -0.906 175.712 176.600 0.030 0.000 0.982 124 E CA -0.819 55.589 56.400 0.014 0.000 0.842 124 E CB 1.586 31.283 29.700 -0.005 0.000 1.144 124 E HN 0.416 nan 8.360 nan 0.000 0.397 125 D N 0.123 120.534 120.400 0.019 0.000 2.450 125 D HA 0.173 4.808 4.640 -0.008 0.000 0.247 125 D C 0.787 177.107 176.300 0.033 0.000 1.162 125 D CA 1.813 55.828 54.000 0.025 0.000 0.879 125 D CB 0.317 41.119 40.800 0.004 0.000 1.163 125 D HN 0.596 nan 8.370 nan 0.000 0.472 126 G N 3.023 111.854 108.800 0.053 0.000 2.176 126 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.232 126 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.232 126 G C -0.041 174.892 174.900 0.054 0.000 0.986 126 G CA -0.072 45.059 45.100 0.051 0.000 0.643 126 G HN 0.610 nan 8.290 nan 0.000 0.522 127 D N 0.338 120.775 120.400 0.062 0.000 2.389 127 D HA 0.454 5.089 4.640 -0.008 0.000 0.247 127 D C 0.457 176.796 176.300 0.066 0.000 1.128 127 D CA 0.125 54.163 54.000 0.062 0.000 0.884 127 D CB 1.743 42.585 40.800 0.069 0.000 1.194 127 D HN 0.111 nan 8.370 nan 0.000 0.441 128 V N 4.394 124.341 119.914 0.055 0.000 2.370 128 V HA 0.344 4.459 4.120 -0.008 0.000 0.279 128 V C 0.379 176.503 176.094 0.050 0.000 1.029 128 V CA -0.564 61.762 62.300 0.044 0.000 0.870 128 V CB 1.025 32.865 31.823 0.029 0.000 0.984 128 V HN 0.347 nan 8.190 nan 0.000 0.451 129 I N 5.685 126.283 120.570 0.048 0.000 2.406 129 I HA 0.474 4.639 4.170 -0.008 0.000 0.290 129 I C -0.123 176.018 176.117 0.040 0.000 0.999 129 I CA -0.289 61.044 61.300 0.054 0.000 1.124 129 I CB 1.737 39.776 38.000 0.065 0.000 1.289 129 I HN 0.530 nan 8.210 nan 0.000 0.441 130 M N 5.673 125.297 119.600 0.041 0.000 2.363 130 M HA 0.452 4.927 4.480 -0.008 0.000 0.343 130 M C -0.445 175.883 176.300 0.046 0.000 1.165 130 M CA 0.160 55.481 55.300 0.035 0.000 1.046 130 M CB 1.733 34.349 32.600 0.027 0.000 1.648 130 M HN 0.682 nan 8.290 nan 0.000 0.452 131 T N 1.305 115.894 114.554 0.058 0.000 2.716 131 T HA 0.573 4.918 4.350 -0.008 0.000 0.286 131 T C -2.002 172.786 174.700 0.147 0.000 1.052 131 T CA -0.370 61.779 62.100 0.083 0.000 1.024 131 T CB 1.317 70.226 68.868 0.068 0.000 1.349 131 T HN 0.829 nan 8.240 nan 0.000 0.525 132 H N -0.879 118.200 119.070 0.016 0.000 3.046 132 H HA 0.565 5.116 4.556 -0.008 0.000 0.361 132 H C 0.203 175.554 175.328 0.040 0.000 1.235 132 H CA 0.257 56.316 56.048 0.019 0.000 1.146 132 H CB 1.150 30.920 29.762 0.013 0.000 1.859 132 H HN 1.028 nan 8.280 nan 0.000 0.548 133 C N 2.391 121.472 119.300 -0.366 0.000 0.168 133 C HA -0.267 4.188 4.460 -0.008 0.000 0.017 133 C C -0.217 174.793 174.990 0.033 0.000 0.171 133 C CA 1.612 60.515 59.018 -0.191 0.000 0.499 133 C CB -1.549 26.115 27.740 -0.127 0.000 3.212 133 C HN 1.129 nan 8.230 nan 0.000 1.118 134 H N 0.522 119.576 119.070 -0.026 0.000 2.607 134 H HA 0.565 5.116 4.556 -0.009 0.000 0.248 134 H C -0.402 174.940 175.328 0.023 0.000 1.355 134 H CA 0.828 56.883 56.048 0.011 0.000 1.524 134 H CB 0.642 30.415 29.762 0.018 0.000 1.563 134 H HN 0.784 nan 8.280 nan 0.000 0.509 135 S N 3.663 119.232 115.700 -0.218 0.000 2.422 135 S HA 0.190 4.655 4.470 -0.008 0.000 0.298 135 S C 1.041 175.494 174.600 -0.245 0.000 1.118 135 S CA -0.646 57.447 58.200 -0.178 0.000 1.083 135 S CB 0.514 63.673 63.200 -0.067 0.000 0.971 135 S HN 0.790 nan 8.310 nan 0.000 0.478 136 K N 3.514 123.780 120.400 -0.223 0.000 2.103 136 K HA -0.135 4.180 4.320 -0.008 0.000 0.207 136 K C 2.230 178.788 176.600 -0.070 0.000 1.048 136 K CA 1.554 57.753 56.287 -0.146 0.000 0.930 136 K CB -0.285 32.179 32.500 -0.059 0.000 0.716 136 K HN 0.729 nan 8.250 nan 0.000 0.444 137 A N 1.465 124.255 122.820 -0.051 0.000 1.898 137 A HA -0.095 4.221 4.320 -0.008 0.000 0.216 137 A C 2.374 179.951 177.584 -0.012 0.000 1.181 137 A CA 1.780 53.803 52.037 -0.023 0.000 0.620 137 A CB -0.630 18.356 19.000 -0.023 0.000 0.819 137 A HN 0.332 nan 8.150 nan 0.000 0.442 138 A N -0.105 122.701 122.820 -0.023 0.000 1.873 138 A HA -0.049 4.266 4.320 -0.008 0.000 0.215 138 A C 2.120 179.709 177.584 0.008 0.000 1.186 138 A CA 1.468 53.504 52.037 -0.001 0.000 0.616 138 A CB -0.599 18.399 19.000 -0.003 0.000 0.823 138 A HN 0.474 nan 8.150 nan 0.000 0.442 139 I N -0.514 120.046 120.570 -0.016 0.000 2.226 139 I HA -0.228 3.938 4.170 -0.008 0.000 0.245 139 I C 2.828 178.965 176.117 0.033 0.000 1.100 139 I CA 1.479 62.790 61.300 0.017 0.000 1.374 139 I CB -0.195 37.807 38.000 0.002 0.000 1.057 139 I HN 0.423 nan 8.210 nan 0.000 0.413 140 S N 0.403 116.111 115.700 0.012 0.000 2.383 140 S HA -0.153 4.312 4.470 -0.008 0.000 0.229 140 S C 2.089 176.702 174.600 0.021 0.000 1.030 140 S CA 1.462 59.667 58.200 0.008 0.000 1.002 140 S CB -0.247 62.953 63.200 0.001 0.000 0.829 140 S HN 0.252 nan 8.310 nan 0.000 0.467 141 V N 2.017 121.952 119.914 0.035 0.000 2.343 141 V HA -0.184 3.931 4.120 -0.008 0.000 0.247 141 V C 2.444 178.579 176.094 0.067 0.000 1.051 141 V CA 2.185 64.518 62.300 0.054 0.000 1.036 141 V CB -0.614 31.249 31.823 0.066 0.000 0.654 141 V HN 0.552 nan 8.190 nan 0.000 0.451 142 M N -0.749 118.893 119.600 0.069 0.000 2.123 142 M HA -0.148 4.327 4.480 -0.008 0.000 0.263 142 M C 2.289 178.659 176.300 0.117 0.000 1.069 142 M CA 1.779 57.134 55.300 0.091 0.000 1.133 142 M CB -0.519 32.126 32.600 0.075 0.000 1.356 142 M HN 0.183 nan 8.290 nan 0.000 0.415 143 K N -0.087 120.360 120.400 0.077 0.000 2.026 143 K HA -0.102 4.213 4.320 -0.008 0.000 0.208 143 K C 1.993 178.650 176.600 0.095 0.000 1.048 143 K CA 1.823 58.140 56.287 0.050 0.000 0.929 143 K CB -0.434 31.989 32.500 -0.128 0.000 0.713 143 K HN 0.292 nan 8.250 nan 0.000 0.439 144 T N 1.085 115.667 114.554 0.047 0.000 2.720 144 T HA -0.172 4.174 4.350 -0.008 0.000 0.268 144 T C 1.979 176.715 174.700 0.059 0.000 1.037 144 T CA 1.452 63.571 62.100 0.031 0.000 1.144 144 T CB -0.252 68.620 68.868 0.007 0.000 0.864 144 T HN 0.349 nan 8.240 nan 0.000 0.444 145 A N 1.149 124.027 122.820 0.097 0.000 1.898 145 A HA -0.070 4.245 4.320 -0.008 0.000 0.216 145 A C 2.152 179.820 177.584 0.141 0.000 1.181 145 A CA 1.140 53.239 52.037 0.102 0.000 0.620 145 A CB -1.039 18.032 19.000 0.118 0.000 0.819 145 A HN 0.763 nan 8.150 nan 0.000 0.442 146 W N 1.123 122.423 121.300 0.001 0.000 2.358 146 W HA -0.162 4.493 4.660 -0.008 0.000 0.303 146 W C 1.430 177.944 176.519 -0.009 0.000 1.208 146 W CA 1.854 59.203 57.345 0.006 0.000 1.274 146 W CB -0.142 29.332 29.460 0.024 0.000 1.138 146 W HN 0.524 nan 8.180 nan 0.000 0.515 147 E N 0.082 120.311 120.200 0.049 0.000 2.347 147 E HA -0.192 4.153 4.350 -0.008 0.000 0.196 147 E C 1.871 178.404 176.600 -0.112 0.000 1.008 147 E CA 0.731 57.086 56.400 -0.076 0.000 0.852 147 E CB -0.216 29.483 29.700 -0.002 0.000 0.783 147 E HN 0.491 nan 8.360 nan 0.000 0.505 148 Q N -0.531 119.221 119.800 -0.081 0.000 2.415 148 Q HA 0.075 4.410 4.340 -0.008 0.000 0.206 148 Q C 0.893 176.823 176.000 -0.116 0.000 0.946 148 Q CA 0.415 56.171 55.803 -0.078 0.000 0.951 148 Q CB 0.756 29.468 28.738 -0.042 0.000 1.026 148 Q HN 0.374 nan 8.270 nan 0.000 0.510 149 G N 1.405 110.084 108.800 -0.200 0.000 2.157 149 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.239 149 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.239 149 G C -0.124 174.649 174.900 -0.213 0.000 0.982 149 G CA -0.300 44.651 45.100 -0.248 0.000 0.650 149 G HN 0.201 nan 8.290 nan 0.000 0.527 150 K N 0.772 121.090 120.400 -0.137 0.000 2.339 150 K HA 0.385 4.700 4.320 -0.008 0.000 0.286 150 K C -0.620 175.983 176.600 0.005 0.000 1.050 150 K CA -0.386 55.877 56.287 -0.040 0.000 0.956 150 K CB 0.705 33.223 32.500 0.030 0.000 0.990 150 K HN 0.150 nan 8.250 nan 0.000 0.475 151 D N 4.112 124.532 120.400 0.032 0.000 2.393 151 D HA 0.153 4.788 4.640 -0.008 0.000 0.232 151 D C -0.517 175.920 176.300 0.228 0.000 1.192 151 D CA -0.192 53.895 54.000 0.146 0.000 0.882 151 D CB 0.192 41.038 40.800 0.078 0.000 1.038 151 D HN 0.354 nan 8.370 nan 0.000 0.499 152 I N -0.729 120.067 120.570 0.377 0.000 2.740 152 I HA 0.595 4.760 4.170 -0.008 0.000 0.303 152 I C -0.695 175.514 176.117 0.153 0.000 1.044 152 I CA -1.066 60.372 61.300 0.230 0.000 1.064 152 I CB 2.213 40.341 38.000 0.213 0.000 1.249 152 I HN -0.081 nan 8.210 nan 0.000 0.433 153 K N 3.619 124.067 120.400 0.080 0.000 2.426 153 K HA 0.641 4.956 4.320 -0.008 0.000 0.254 153 K C -1.652 174.954 176.600 0.011 0.000 0.936 153 K CA -0.642 55.661 56.287 0.026 0.000 0.801 153 K CB 2.419 34.934 32.500 0.025 0.000 1.139 153 K HN 0.599 nan 8.250 nan 0.000 0.424 154 V N 5.727 125.633 119.914 -0.015 0.000 2.398 154 V HA 0.386 4.501 4.120 -0.008 0.000 0.286 154 V C 0.108 176.195 176.094 -0.012 0.000 1.026 154 V CA -0.825 61.473 62.300 -0.004 0.000 0.868 154 V CB 1.361 33.183 31.823 -0.002 0.000 0.982 154 V HN 0.691 nan 8.190 nan 0.000 0.443 155 I N 5.150 125.713 120.570 -0.012 0.000 2.337 155 I HA 0.268 4.433 4.170 -0.008 0.000 0.291 155 I C -0.306 175.807 176.117 -0.007 0.000 1.046 155 I CA -0.256 61.024 61.300 -0.034 0.000 1.324 155 I CB 1.373 39.346 38.000 -0.046 0.000 1.409 155 I HN 0.300 nan 8.210 nan 0.000 0.494 156 V N 5.649 125.558 119.914 -0.008 0.000 2.370 156 V HA 0.222 4.337 4.120 -0.008 0.000 0.279 156 V C 0.480 176.508 176.094 -0.110 0.000 1.029 156 V CA -0.612 61.689 62.300 0.001 0.000 0.870 156 V CB 1.677 33.548 31.823 0.081 0.000 0.984 156 V HN 0.810 nan 8.190 nan 0.000 0.451 157 T N 0.590 115.117 114.554 -0.045 0.000 2.832 157 T HA 0.231 4.576 4.350 -0.008 0.000 0.296 157 T C 1.044 175.656 174.700 -0.148 0.000 0.968 157 T CA -0.306 61.752 62.100 -0.070 0.000 1.107 157 T CB 1.376 70.332 68.868 0.147 0.000 0.916 157 T HN 0.783 nan 8.240 nan 0.000 0.517 158 E N 2.553 122.559 120.200 -0.323 0.000 2.108 158 E HA -0.235 4.110 4.350 -0.008 0.000 0.203 158 E C 0.021 176.620 176.600 -0.002 0.000 1.022 158 E CA 1.747 58.035 56.400 -0.187 0.000 0.823 158 E CB -0.524 29.135 29.700 -0.067 0.000 0.744 158 E HN 0.962 nan 8.360 nan 0.000 0.456 159 T N 0.852 115.377 114.554 -0.050 0.000 3.803 159 T HA -0.182 4.163 4.350 -0.008 0.000 0.386 159 T C -0.162 174.422 174.700 -0.192 0.000 0.761 159 T CA 0.627 62.635 62.100 -0.154 0.000 2.046 159 T CB -1.219 67.459 68.868 -0.317 0.000 1.764 159 T HN 0.287 nan 8.240 nan 0.000 0.798 160 R N 1.472 121.824 120.500 -0.247 0.000 2.774 160 R HA 0.161 4.496 4.340 -0.008 0.000 0.269 160 R C -0.925 175.197 176.300 -0.296 0.000 1.068 160 R CA -1.108 54.709 56.100 -0.472 0.000 1.180 160 R CB 0.275 30.290 30.300 -0.475 0.000 1.077 160 R HN 0.244 nan 8.270 nan 0.000 0.513 161 P HA 0.017 nan 4.420 nan 0.000 0.226 161 P C 0.016 176.944 177.300 -0.619 0.000 1.161 161 P CA 1.017 63.825 63.100 -0.486 0.000 0.804 161 P CB 0.317 31.861 31.700 -0.261 0.000 0.829 162 K N -0.644 119.570 120.400 -0.311 0.000 2.551 162 K HA -0.014 4.301 4.320 -0.008 0.000 0.192 162 K C -0.354 176.318 176.600 0.120 0.000 1.027 162 K CA -0.002 56.239 56.287 -0.076 0.000 1.059 162 K CB -0.620 31.875 32.500 -0.008 0.000 0.831 162 K HN 0.120 nan 8.250 nan 0.000 0.508 163 W N 0.740 122.043 121.300 0.004 0.000 5.963 163 W HA -0.237 4.418 4.660 -0.009 0.000 0.400 163 W C 0.525 177.057 176.519 0.022 0.000 1.530 163 W CA -0.127 57.237 57.345 0.031 0.000 1.004 163 W CB -2.717 26.769 29.460 0.044 0.000 2.706 163 W HN 0.193 nan 8.180 nan 0.000 1.495 164 Q N 0.643 120.522 119.800 0.131 0.000 2.226 164 Q HA -0.015 4.320 4.340 -0.008 0.000 0.204 164 Q C 2.469 178.547 176.000 0.131 0.000 0.975 164 Q CA 1.981 57.840 55.803 0.093 0.000 0.866 164 Q CB -0.686 28.083 28.738 0.052 0.000 0.915 164 Q HN 0.555 nan 8.270 nan 0.000 0.440 165 G N 0.758 109.653 108.800 0.159 0.000 2.475 165 G HA2 -0.324 3.631 3.960 -0.008 0.000 0.220 165 G HA3 -0.324 3.631 3.960 -0.008 0.000 0.220 165 G C 1.197 176.313 174.900 0.359 0.000 1.125 165 G CA 0.965 46.198 45.100 0.221 0.000 0.755 165 G HN 0.297 nan 8.290 nan 0.000 0.565 166 K N -0.119 120.488 120.400 0.345 0.000 2.026 166 K HA 0.026 4.341 4.320 -0.008 0.000 0.208 166 K C 2.458 179.080 176.600 0.037 0.000 1.048 166 K CA 1.069 57.442 56.287 0.144 0.000 0.929 166 K CB -0.253 32.277 32.500 0.050 0.000 0.713 166 K HN 0.344 nan 8.250 nan 0.000 0.439 167 I N 0.871 121.447 120.570 0.010 0.000 2.127 167 I HA -0.299 3.866 4.170 -0.008 0.000 0.241 167 I C 2.261 178.362 176.117 -0.026 0.000 1.075 167 I CA 1.449 62.690 61.300 -0.098 0.000 1.334 167 I CB -0.719 37.109 38.000 -0.287 0.000 1.040 167 I HN 0.195 nan 8.210 nan 0.000 0.405 168 T N 0.856 115.475 114.554 0.107 0.000 2.720 168 T HA -0.165 4.180 4.350 -0.008 0.000 0.268 168 T C 2.051 176.802 174.700 0.085 0.000 1.037 168 T CA 1.508 63.720 62.100 0.188 0.000 1.144 168 T CB -0.339 68.654 68.868 0.209 0.000 0.864 168 T HN 0.496 nan 8.240 nan 0.000 0.444 169 A N 1.779 124.657 122.820 0.096 0.000 1.858 169 A HA -0.139 4.176 4.320 -0.008 0.000 0.216 169 A C 2.275 179.834 177.584 -0.040 0.000 1.190 169 A CA 1.671 53.746 52.037 0.062 0.000 0.617 169 A CB -0.474 18.613 19.000 0.145 0.000 0.827 169 A HN 0.446 nan 8.150 nan 0.000 0.443 170 K N -0.680 119.679 120.400 -0.068 0.000 2.032 170 K HA -0.198 4.117 4.320 -0.008 0.000 0.209 170 K C 2.197 178.688 176.600 -0.182 0.000 1.048 170 K CA 1.637 57.851 56.287 -0.122 0.000 0.927 170 K CB -0.168 32.261 32.500 -0.119 0.000 0.712 170 K HN 0.708 nan 8.250 nan 0.000 0.441 171 E N 1.109 121.206 120.200 -0.171 0.000 2.031 171 E HA -0.189 4.156 4.350 -0.008 0.000 0.193 171 E C 2.076 178.374 176.600 -0.503 0.000 0.994 171 E CA 0.992 57.209 56.400 -0.305 0.000 0.800 171 E CB -0.002 29.641 29.700 -0.095 0.000 0.752 171 E HN 0.188 nan 8.360 nan 0.000 0.447 172 L N 0.418 121.507 121.223 -0.223 0.000 2.012 172 L HA -0.194 4.141 4.340 -0.008 0.000 0.210 172 L C 2.712 179.424 176.870 -0.263 0.000 1.073 172 L CA 1.175 55.916 54.840 -0.163 0.000 0.748 172 L CB -0.528 41.493 42.059 -0.063 0.000 0.891 172 L HN 0.248 nan 8.230 nan 0.000 0.431 173 A N 0.113 122.798 122.820 -0.226 0.000 1.933 173 A HA -0.226 4.089 4.320 -0.008 0.000 0.218 173 A C 2.507 179.961 177.584 -0.217 0.000 1.175 173 A CA 1.934 53.848 52.037 -0.205 0.000 0.628 173 A CB -0.701 18.214 19.000 -0.142 0.000 0.814 173 A HN 0.551 nan 8.150 nan 0.000 0.444 174 S N -1.218 114.304 115.700 -0.297 0.000 2.419 174 S HA -0.177 4.288 4.470 -0.008 0.000 0.233 174 S C 1.574 176.075 174.600 -0.165 0.000 1.016 174 S CA 1.383 59.426 58.200 -0.261 0.000 0.974 174 S CB -0.739 62.257 63.200 -0.339 0.000 0.786 174 S HN 0.565 nan 8.310 nan 0.000 0.492 175 Y N 1.909 122.155 120.300 -0.091 0.000 2.529 175 Y HA 0.418 4.963 4.550 -0.008 0.000 0.290 175 Y C 2.164 178.015 175.900 -0.082 0.000 1.177 175 Y CA -0.620 57.442 58.100 -0.064 0.000 1.305 175 Y CB -0.656 37.742 38.460 -0.104 0.000 1.047 175 Y HN 0.463 nan 8.280 nan 0.000 0.522 176 G N -0.095 108.662 108.800 -0.072 0.000 2.201 176 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.212 176 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.212 176 G C 0.160 174.720 174.900 -0.566 0.000 0.994 176 G CA -0.215 44.842 45.100 -0.071 0.000 0.644 176 G HN 0.227 nan 8.290 nan 0.000 0.508 177 I N 4.110 124.108 120.570 -0.953 0.000 2.517 177 I HA 0.217 4.382 4.170 -0.008 0.000 0.285 177 I C -1.396 174.460 176.117 -0.436 0.000 1.106 177 I CA -1.631 59.043 61.300 -1.044 0.000 1.402 177 I CB 0.721 38.252 38.000 -0.782 0.000 1.399 177 I HN -0.019 nan 8.210 nan 0.000 0.535 178 P HA 0.076 nan 4.420 nan 0.000 0.267 178 P C -0.646 176.596 177.300 -0.096 0.000 1.209 178 P CA 0.083 63.113 63.100 -0.117 0.000 0.763 178 P CB 1.105 32.786 31.700 -0.032 0.000 0.816 179 V N 5.670 125.541 119.914 -0.071 0.000 2.628 179 V HA 0.427 4.542 4.120 -0.008 0.000 0.306 179 V C 0.491 176.576 176.094 -0.015 0.000 1.045 179 V CA -0.737 61.539 62.300 -0.039 0.000 0.905 179 V CB 2.018 33.825 31.823 -0.027 0.000 0.997 179 V HN 0.408 nan 8.190 nan 0.000 0.436 180 I N 4.202 124.763 120.570 -0.014 0.000 2.418 180 I HA 0.386 4.551 4.170 -0.008 0.000 0.287 180 I C -1.313 174.820 176.117 0.027 0.000 1.008 180 I CA -0.620 60.662 61.300 -0.031 0.000 1.104 180 I CB 1.548 39.469 38.000 -0.132 0.000 1.264 180 I HN 0.630 nan 8.210 nan 0.000 0.438 181 Y N 8.086 128.353 120.300 -0.055 0.000 2.341 181 Y HA 0.673 5.218 4.550 -0.008 0.000 0.337 181 Y C -0.584 175.320 175.900 0.006 0.000 1.014 181 Y CA -0.543 57.550 58.100 -0.011 0.000 1.111 181 Y CB 1.281 39.742 38.460 0.002 0.000 1.194 181 Y HN 0.315 nan 8.280 nan 0.000 0.462 182 V N 4.038 123.749 119.914 -0.338 0.000 3.114 182 V HA 0.621 4.736 4.120 -0.008 0.000 0.308 182 V C -1.232 174.714 176.094 -0.246 0.000 1.168 182 V CA -1.169 61.048 62.300 -0.137 0.000 1.015 182 V CB 1.027 32.876 31.823 0.044 0.000 1.050 182 V HN 0.639 nan 8.190 nan 0.000 0.433 183 V N 1.816 121.708 119.914 -0.038 0.000 2.811 183 V HA 0.187 4.303 4.120 -0.008 0.000 0.302 183 V C 1.429 177.519 176.094 -0.007 0.000 1.063 183 V CA 0.614 62.907 62.300 -0.011 0.000 1.088 183 V CB 1.099 32.962 31.823 0.067 0.000 0.982 183 V HN 1.091 nan 8.190 nan 0.000 0.485 184 D N 2.512 122.909 120.400 -0.005 0.000 2.149 184 D HA -0.158 4.477 4.640 -0.008 0.000 0.194 184 D C 2.103 178.409 176.300 0.009 0.000 1.001 184 D CA 2.019 56.028 54.000 0.015 0.000 0.849 184 D CB 0.013 40.833 40.800 0.033 0.000 0.939 184 D HN 0.634 nan 8.370 nan 0.000 0.449 185 S N 0.040 115.745 115.700 0.008 0.000 2.465 185 S HA -0.093 4.372 4.470 -0.008 0.000 0.241 185 S C 1.770 176.371 174.600 0.002 0.000 1.000 185 S CA 0.818 59.019 58.200 0.000 0.000 0.964 185 S CB 0.008 63.206 63.200 -0.004 0.000 0.763 185 S HN 0.375 nan 8.310 nan 0.000 0.512 186 A N 0.382 123.223 122.820 0.034 0.000 2.307 186 A HA 0.638 4.953 4.320 -0.008 0.000 0.218 186 A C 1.988 179.630 177.584 0.098 0.000 1.228 186 A CA 0.678 52.751 52.037 0.060 0.000 0.857 186 A CB -0.421 18.680 19.000 0.168 0.000 0.897 186 A HN 0.411 nan 8.150 nan 0.000 0.495 187 A N 0.951 123.804 122.820 0.056 0.000 1.892 187 A HA -0.227 4.088 4.320 -0.008 0.000 0.218 187 A C 2.190 179.776 177.584 0.004 0.000 1.188 187 A CA 1.877 53.935 52.037 0.035 0.000 0.631 187 A CB -0.462 18.527 19.000 -0.019 0.000 0.822 187 A HN 0.585 nan 8.150 nan 0.000 0.447 188 R N -1.637 118.858 120.500 -0.007 0.000 2.066 188 R HA -0.204 4.131 4.340 -0.008 0.000 0.232 188 R C 2.204 178.459 176.300 -0.076 0.000 1.131 188 R CA 1.880 57.967 56.100 -0.022 0.000 0.955 188 R CB -0.557 29.761 30.300 0.030 0.000 0.851 188 R HN 0.680 nan 8.270 nan 0.000 0.432 189 H N -0.794 118.161 119.070 -0.192 0.000 2.394 189 H HA -0.197 4.354 4.556 -0.008 0.000 0.297 189 H C 0.716 175.775 175.328 -0.448 0.000 1.113 189 H CA 2.303 58.143 56.048 -0.347 0.000 1.277 189 H CB -0.066 29.399 29.762 -0.495 0.000 1.370 189 H HN 0.322 nan 8.280 nan 0.000 0.506 190 Y N -1.606 118.638 120.300 -0.094 0.000 2.457 190 Y HA 0.110 4.655 4.550 -0.008 0.000 0.263 190 Y C 1.833 177.627 175.900 -0.177 0.000 1.164 190 Y CA 0.164 58.175 58.100 -0.147 0.000 1.274 190 Y CB 0.024 38.456 38.460 -0.048 0.000 1.097 190 Y HN 0.264 nan 8.280 nan 0.000 0.523 191 M N 0.474 119.976 119.600 -0.164 0.000 2.476 191 M HA -0.079 4.396 4.480 -0.008 0.000 0.262 191 M C 1.453 177.531 176.300 -0.369 0.000 1.079 191 M CA 1.535 56.673 55.300 -0.271 0.000 1.104 191 M CB -0.231 32.123 32.600 -0.411 0.000 1.409 191 M HN -0.014 nan 8.290 nan 0.000 0.467 192 K N -0.119 120.056 120.400 -0.376 0.000 2.288 192 K HA -0.029 4.286 4.320 -0.008 0.000 0.201 192 K C 1.367 177.923 176.600 -0.073 0.000 1.048 192 K CA 1.424 57.582 56.287 -0.215 0.000 0.956 192 K CB -0.325 32.081 32.500 -0.157 0.000 0.746 192 K HN 0.571 nan 8.250 nan 0.000 0.461 193 M N -1.061 118.514 119.600 -0.041 0.000 2.484 193 M HA 0.249 4.724 4.480 -0.008 0.000 0.307 193 M C -0.607 175.701 176.300 0.013 0.000 1.149 193 M CA -0.151 55.153 55.300 0.007 0.000 0.972 193 M CB 0.784 33.408 32.600 0.039 0.000 1.400 193 M HN -0.327 nan 8.290 nan 0.000 0.508 194 T N 1.092 115.646 114.554 0.000 0.000 2.829 194 T HA 0.293 4.639 4.350 -0.008 0.000 0.282 194 T C 0.194 174.917 174.700 0.039 0.000 0.990 194 T CA -0.581 61.530 62.100 0.018 0.000 1.028 194 T CB 1.740 70.614 68.868 0.009 0.000 0.951 194 T HN 0.205 nan 8.240 nan 0.000 0.460 195 D N 1.726 122.160 120.400 0.056 0.000 2.324 195 D HA 0.146 4.781 4.640 -0.008 0.000 0.212 195 D C 0.321 176.691 176.300 0.116 0.000 0.984 195 D CA 0.717 54.762 54.000 0.075 0.000 0.885 195 D CB 0.627 41.464 40.800 0.062 0.000 0.996 195 D HN 0.303 nan 8.370 nan 0.000 0.505 196 K N -0.303 120.165 120.400 0.113 0.000 2.532 196 K HA 0.496 4.811 4.320 -0.008 0.000 0.265 196 K C -1.437 175.226 176.600 0.104 0.000 0.948 196 K CA -0.548 55.831 56.287 0.154 0.000 0.842 196 K CB 3.617 36.226 32.500 0.181 0.000 1.392 196 K HN -0.309 nan 8.250 nan 0.000 0.436 197 V N 2.355 122.325 119.914 0.093 0.000 2.444 197 V HA 0.525 4.640 4.120 -0.008 0.000 0.294 197 V C -1.147 174.973 176.094 0.043 0.000 1.022 197 V CA -0.807 61.523 62.300 0.049 0.000 0.850 197 V CB 1.740 33.574 31.823 0.018 0.000 0.992 197 V HN 0.461 nan 8.190 nan 0.000 0.426 198 V N 6.593 126.536 119.914 0.047 0.000 2.443 198 V HA 0.599 4.714 4.120 -0.008 0.000 0.293 198 V C -0.179 175.937 176.094 0.037 0.000 1.021 198 V CA -0.269 62.057 62.300 0.043 0.000 0.848 198 V CB 1.584 33.443 31.823 0.061 0.000 0.998 198 V HN 0.855 nan 8.190 nan 0.000 0.424 199 M N 2.311 121.924 119.600 0.022 0.000 2.719 199 M HA 0.721 5.196 4.480 -0.008 0.000 0.291 199 M C 0.618 176.921 176.300 0.006 0.000 1.264 199 M CA -0.476 54.842 55.300 0.030 0.000 0.811 199 M CB 2.489 35.116 32.600 0.046 0.000 1.756 199 M HN 0.704 nan 8.290 nan 0.000 0.464 200 G N 0.249 109.054 108.800 0.007 0.000 2.606 200 G HA2 0.880 4.835 3.960 -0.008 0.000 0.262 200 G HA3 0.880 4.835 3.960 -0.008 0.000 0.262 200 G C -1.551 173.325 174.900 -0.039 0.000 1.394 200 G CA -0.504 44.584 45.100 -0.020 0.000 1.044 200 G HN 0.865 nan 8.290 nan 0.000 0.553 201 A N -1.658 121.123 122.820 -0.065 0.000 2.589 201 A HA 0.572 4.887 4.320 -0.008 0.000 0.296 201 A C -0.150 177.351 177.584 -0.138 0.000 1.062 201 A CA 0.064 52.031 52.037 -0.116 0.000 0.686 201 A CB 1.550 20.451 19.000 -0.164 0.000 1.282 201 A HN 0.575 nan 8.150 nan 0.000 0.404 202 D N 0.406 120.671 120.400 -0.225 0.000 2.216 202 D HA 0.203 4.838 4.640 -0.008 0.000 0.208 202 D C 0.642 176.770 176.300 -0.287 0.000 0.960 202 D CA 1.741 55.575 54.000 -0.277 0.000 0.861 202 D CB 0.275 40.713 40.800 -0.603 0.000 0.985 202 D HN 0.891 nan 8.370 nan 0.000 0.493 203 S N -0.895 114.612 115.700 -0.322 0.000 2.578 203 S HA 0.464 4.929 4.470 -0.008 0.000 0.272 203 S C -1.352 173.057 174.600 -0.317 0.000 1.145 203 S CA -1.119 56.902 58.200 -0.298 0.000 0.835 203 S CB 1.171 64.184 63.200 -0.311 0.000 1.104 203 S HN -0.005 nan 8.310 nan 0.000 0.458 204 I N 2.603 122.946 120.570 -0.379 0.000 2.474 204 I HA 0.499 4.664 4.170 -0.008 0.000 0.294 204 I C 0.953 176.870 176.117 -0.333 0.000 1.005 204 I CA -0.253 60.749 61.300 -0.497 0.000 1.113 204 I CB 1.852 39.194 38.000 -1.095 0.000 1.289 204 I HN 1.062 nan 8.210 nan 0.000 0.436 205 T N 1.365 115.772 114.554 -0.245 0.000 2.862 205 T HA 0.248 4.593 4.350 -0.008 0.000 0.276 205 T C 1.206 175.826 174.700 -0.132 0.000 0.974 205 T CA -0.508 61.502 62.100 -0.149 0.000 0.966 205 T CB 1.775 70.573 68.868 -0.117 0.000 1.072 205 T HN 0.331 nan 8.240 nan 0.000 0.538 206 V N 1.245 121.083 119.914 -0.127 0.000 2.688 206 V HA -0.131 3.985 4.120 -0.008 0.000 0.256 206 V C 1.504 177.576 176.094 -0.037 0.000 1.084 206 V CA 1.930 64.159 62.300 -0.118 0.000 1.103 206 V CB -0.982 30.720 31.823 -0.201 0.000 0.688 206 V HN 0.818 nan 8.190 nan 0.000 0.480 207 N N -0.382 118.292 118.700 -0.043 0.000 2.236 207 N HA 0.197 4.933 4.740 -0.008 0.000 0.196 207 N C 1.295 176.794 175.510 -0.017 0.000 1.114 207 N CA 0.941 53.986 53.050 -0.008 0.000 0.859 207 N CB 1.133 39.610 38.487 -0.017 0.000 0.982 207 N HN 0.604 nan 8.380 nan 0.000 0.493 208 G N 0.389 109.143 108.800 -0.076 0.000 2.144 208 G HA2 -0.202 3.753 3.960 -0.008 0.000 0.218 208 G HA3 -0.202 3.753 3.960 -0.008 0.000 0.218 208 G C 0.160 174.969 174.900 -0.152 0.000 0.988 208 G CA 0.046 45.073 45.100 -0.121 0.000 0.659 208 G HN 0.546 nan 8.290 nan 0.000 0.522 209 A N -0.252 122.481 122.820 -0.145 0.000 2.388 209 A HA 0.729 5.044 4.320 -0.008 0.000 0.257 209 A C 0.403 177.881 177.584 -0.177 0.000 1.095 209 A CA 0.117 52.068 52.037 -0.143 0.000 0.791 209 A CB 1.170 20.098 19.000 -0.120 0.000 1.029 209 A HN 1.150 nan 8.150 nan 0.000 0.489 210 V N 3.875 123.695 119.914 -0.157 0.000 2.370 210 V HA 0.288 4.404 4.120 -0.008 0.000 0.283 210 V C -0.048 175.958 176.094 -0.147 0.000 1.023 210 V CA -0.135 62.062 62.300 -0.171 0.000 0.857 210 V CB 1.098 32.835 31.823 -0.142 0.000 0.985 210 V HN 0.696 nan 8.190 nan 0.000 0.443 211 I N 5.097 125.545 120.570 -0.203 0.000 2.312 211 I HA 0.455 4.620 4.170 -0.008 0.000 0.290 211 I C -0.071 175.871 176.117 -0.291 0.000 1.008 211 I CA 0.077 61.233 61.300 -0.240 0.000 1.226 211 I CB 1.226 39.020 38.000 -0.344 0.000 1.371 211 I HN 0.691 nan 8.210 nan 0.000 0.468 212 N N 4.269 122.899 118.700 -0.116 0.000 2.825 212 N HA 0.261 4.996 4.740 -0.008 0.000 0.253 212 N C -0.939 174.774 175.510 0.339 0.000 1.426 212 N CA -0.849 52.216 53.050 0.025 0.000 0.851 212 N CB 1.283 39.789 38.487 0.032 0.000 1.470 212 N HN 0.244 nan 8.380 nan 0.000 0.517 213 K N 1.205 121.842 120.400 0.394 0.000 2.548 213 K HA -0.010 4.305 4.320 -0.008 0.000 0.277 213 K C -0.206 176.558 176.600 0.274 0.000 1.001 213 K CA 0.030 56.508 56.287 0.318 0.000 1.102 213 K CB -0.330 32.255 32.500 0.142 0.000 0.848 213 K HN 0.522 nan 8.250 nan 0.000 0.487 214 I N 4.437 125.112 120.570 0.174 0.000 2.989 214 I HA 0.038 4.203 4.170 -0.008 0.000 0.311 214 I C 1.359 177.610 176.117 0.225 0.000 1.221 214 I CA 2.419 63.803 61.300 0.140 0.000 1.449 214 I CB -0.084 37.945 38.000 0.049 0.000 1.325 214 I HN 0.867 nan 8.210 nan 0.000 0.557 215 G N 3.614 112.478 108.800 0.106 0.000 2.307 215 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.210 215 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.210 215 G C 0.986 175.716 174.900 -0.284 0.000 1.005 215 G CA 0.264 45.331 45.100 -0.056 0.000 0.634 215 G HN 0.622 nan 8.290 nan 0.000 0.496 216 T N 1.549 116.016 114.554 -0.146 0.000 2.699 216 T HA 0.054 4.399 4.350 -0.008 0.000 0.268 216 T C 2.709 177.371 174.700 -0.064 0.000 1.036 216 T CA 2.768 64.802 62.100 -0.109 0.000 1.147 216 T CB -0.440 68.469 68.868 0.067 0.000 0.862 216 T HN 1.194 nan 8.240 nan 0.000 0.446 217 A N 0.740 123.556 122.820 -0.007 0.000 1.969 217 A HA 0.100 4.415 4.320 -0.008 0.000 0.218 217 A C 2.311 179.909 177.584 0.023 0.000 1.169 217 A CA 0.936 52.999 52.037 0.043 0.000 0.635 217 A CB -0.722 18.320 19.000 0.068 0.000 0.810 217 A HN 0.464 nan 8.150 nan 0.000 0.445 218 L N -0.609 120.598 121.223 -0.028 0.000 2.046 218 L HA -0.181 4.154 4.340 -0.008 0.000 0.208 218 L C 2.479 179.306 176.870 -0.072 0.000 1.077 218 L CA 1.295 56.109 54.840 -0.044 0.000 0.747 218 L CB -0.406 41.620 42.059 -0.055 0.000 0.896 218 L HN 0.403 nan 8.230 nan 0.000 0.432 219 I N -0.392 120.112 120.570 -0.110 0.000 2.142 219 I HA -0.295 3.870 4.170 -0.008 0.000 0.240 219 I C 2.761 178.834 176.117 -0.073 0.000 1.078 219 I CA 1.269 62.507 61.300 -0.104 0.000 1.343 219 I CB -0.449 37.459 38.000 -0.154 0.000 1.046 219 I HN 0.200 nan 8.210 nan 0.000 0.405 220 A N 0.601 123.389 122.820 -0.053 0.000 1.933 220 A HA -0.195 4.120 4.320 -0.008 0.000 0.218 220 A C 2.388 179.884 177.584 -0.147 0.000 1.175 220 A CA 1.327 53.346 52.037 -0.031 0.000 0.628 220 A CB -0.805 18.233 19.000 0.064 0.000 0.814 220 A HN 0.453 nan 8.150 nan 0.000 0.444 221 L N -0.955 120.156 121.223 -0.187 0.000 1.989 221 L HA -0.168 4.167 4.340 -0.008 0.000 0.211 221 L C 2.724 179.415 176.870 -0.300 0.000 1.071 221 L CA 2.399 56.981 54.840 -0.431 0.000 0.749 221 L CB -0.623 41.316 42.059 -0.201 0.000 0.890 221 L HN 0.449 nan 8.230 nan 0.000 0.431 222 T N -0.834 113.647 114.554 -0.122 0.000 2.915 222 T HA -0.065 4.280 4.350 -0.008 0.000 0.269 222 T C 1.711 176.459 174.700 0.080 0.000 1.071 222 T CA 1.080 63.183 62.100 0.005 0.000 1.132 222 T CB -0.015 68.881 68.868 0.047 0.000 0.878 222 T HN 0.530 nan 8.240 nan 0.000 0.479 223 A N 1.295 124.107 122.820 -0.012 0.000 1.930 223 A HA -0.001 4.314 4.320 -0.008 0.000 0.217 223 A C 2.351 179.938 177.584 0.005 0.000 1.175 223 A CA 1.304 53.352 52.037 0.017 0.000 0.627 223 A CB -0.466 18.527 19.000 -0.013 0.000 0.815 223 A HN 0.294 nan 8.150 nan 0.000 0.443 224 K N 0.143 120.479 120.400 -0.107 0.000 2.057 224 K HA -0.161 4.155 4.320 -0.008 0.000 0.206 224 K C 1.949 178.490 176.600 -0.098 0.000 1.050 224 K CA 1.710 57.920 56.287 -0.128 0.000 0.935 224 K CB -0.318 31.974 32.500 -0.346 0.000 0.715 224 K HN 0.706 nan 8.250 nan 0.000 0.439 225 E N -0.361 119.760 120.200 -0.131 0.000 2.160 225 E HA -0.198 4.147 4.350 -0.008 0.000 0.195 225 E C 1.016 177.476 176.600 -0.232 0.000 0.991 225 E CA 1.039 57.336 56.400 -0.172 0.000 0.810 225 E CB 0.052 29.637 29.700 -0.191 0.000 0.742 225 E HN 0.438 nan 8.360 nan 0.000 0.466 226 H N -0.310 118.735 119.070 -0.041 0.000 2.586 226 H HA 0.238 4.789 4.556 -0.008 0.000 0.273 226 H C 0.051 175.386 175.328 0.012 0.000 0.997 226 H CA 0.141 56.181 56.048 -0.014 0.000 1.177 226 H CB 0.423 30.178 29.762 -0.012 0.000 1.471 226 H HN 0.112 nan 8.280 nan 0.000 0.538 227 R N 0.260 120.816 120.500 0.092 0.000 3.422 227 R HA -0.114 4.221 4.340 -0.008 0.000 0.267 227 R C -0.772 175.615 176.300 0.145 0.000 1.074 227 R CA 0.141 56.302 56.100 0.102 0.000 0.718 227 R CB -2.229 28.124 30.300 0.088 0.000 1.157 227 R HN -0.048 nan 8.270 nan 0.000 0.440 228 V N 1.359 121.356 119.914 0.138 0.000 2.364 228 V HA 0.127 4.242 4.120 -0.008 0.000 0.272 228 V C 0.906 177.110 176.094 0.182 0.000 1.036 228 V CA -0.673 61.721 62.300 0.156 0.000 0.880 228 V CB 1.073 32.960 31.823 0.107 0.000 0.991 228 V HN 0.301 nan 8.190 nan 0.000 0.460 229 W N 4.941 126.262 121.300 0.035 0.000 2.534 229 W HA -0.014 4.641 4.660 -0.008 0.000 0.340 229 W C -0.360 176.179 176.519 0.034 0.000 1.352 229 W CA 0.573 57.939 57.345 0.036 0.000 1.305 229 W CB 0.459 29.939 29.460 0.034 0.000 1.299 229 W HN 0.508 nan 8.180 nan 0.000 0.572 230 T N 8.439 122.762 114.554 -0.385 0.000 2.770 230 T HA 0.470 4.815 4.350 -0.008 0.000 0.283 230 T C 0.057 174.520 174.700 -0.395 0.000 0.988 230 T CA -0.543 61.396 62.100 -0.269 0.000 0.957 230 T CB 1.073 69.844 68.868 -0.162 0.000 0.930 230 T HN 0.275 nan 8.240 nan 0.000 0.443 231 M N 4.109 123.589 119.600 -0.200 0.000 2.393 231 M HA 0.545 5.020 4.480 -0.008 0.000 0.316 231 M C -1.053 175.202 176.300 -0.074 0.000 1.087 231 M CA -1.047 54.167 55.300 -0.144 0.000 0.937 231 M CB 2.104 34.697 32.600 -0.012 0.000 1.668 231 M HN 0.243 nan 8.290 nan 0.000 0.438 232 I N 2.345 122.867 120.570 -0.079 0.000 2.378 232 I HA 0.491 4.656 4.170 -0.008 0.000 0.291 232 I C 0.042 176.137 176.117 -0.036 0.000 0.992 232 I CA -0.669 60.594 61.300 -0.062 0.000 1.154 232 I CB 1.425 39.367 38.000 -0.097 0.000 1.315 232 I HN 0.771 nan 8.210 nan 0.000 0.448 233 A N 5.906 128.713 122.820 -0.020 0.000 2.252 233 A HA 0.839 5.154 4.320 -0.008 0.000 0.309 233 A C -0.062 177.507 177.584 -0.024 0.000 1.285 233 A CA -0.282 51.753 52.037 -0.004 0.000 0.900 233 A CB 0.445 19.450 19.000 0.008 0.000 1.157 233 A HN 0.913 nan 8.150 nan 0.000 0.536 234 A N 3.228 126.041 122.820 -0.011 0.000 2.566 234 A HA 0.640 4.955 4.320 -0.008 0.000 0.297 234 A C -0.797 176.785 177.584 -0.003 0.000 1.059 234 A CA -0.735 51.285 52.037 -0.028 0.000 0.691 234 A CB 0.704 19.665 19.000 -0.065 0.000 1.282 234 A HN 0.742 nan 8.150 nan 0.000 0.401 235 E N 0.663 120.775 120.200 -0.147 0.000 2.383 235 E HA 0.344 4.690 4.350 -0.008 0.000 0.264 235 E C 1.537 178.007 176.600 -0.217 0.000 1.050 235 E CA 0.514 56.704 56.400 -0.351 0.000 0.896 235 E CB 0.634 29.786 29.700 -0.913 0.000 0.982 235 E HN 0.758 nan 8.360 nan 0.000 0.424 236 T N -0.411 114.025 114.554 -0.197 0.000 2.778 236 T HA -0.292 4.053 4.350 -0.008 0.000 0.269 236 T C 1.467 176.357 174.700 0.317 0.000 1.050 236 T CA 1.655 63.716 62.100 -0.065 0.000 1.137 236 T CB -0.611 68.219 68.868 -0.064 0.000 0.860 236 T HN 0.628 nan 8.240 nan 0.000 0.468 237 Y N 0.519 121.058 120.300 0.399 0.000 2.519 237 Y HA 0.519 5.065 4.550 -0.007 0.000 0.311 237 Y C 1.894 177.851 175.900 0.095 0.000 1.207 237 Y CA -0.812 57.439 58.100 0.253 0.000 1.289 237 Y CB -0.497 38.175 38.460 0.353 0.000 1.059 237 Y HN 0.117 nan 8.280 nan 0.000 0.507 238 K N -0.172 120.309 120.400 0.136 0.000 2.353 238 K HA 0.155 4.471 4.320 -0.008 0.000 0.195 238 K C -0.748 175.882 176.600 0.050 0.000 1.031 238 K CA -0.307 56.004 56.287 0.040 0.000 1.079 238 K CB 0.202 32.669 32.500 -0.055 0.000 0.857 238 K HN 0.100 nan 8.250 nan 0.000 0.535 239 F N 1.288 121.198 119.950 -0.066 0.000 2.472 239 F HA 0.137 4.659 4.527 -0.009 0.000 0.364 239 F C 0.666 176.440 175.800 -0.043 0.000 1.090 239 F CA -0.192 57.784 58.000 -0.040 0.000 1.188 239 F CB 0.247 39.271 39.000 0.039 0.000 1.105 239 F HN -0.005 nan 8.300 nan 0.000 0.536 240 H N 5.063 124.089 119.070 -0.072 0.000 2.499 240 H HA 0.242 4.793 4.556 -0.009 0.000 0.340 240 H C -1.565 173.608 175.328 -0.257 0.000 1.148 240 H CA -2.359 53.598 56.048 -0.151 0.000 1.215 240 H CB 2.336 32.017 29.762 -0.136 0.000 1.529 240 H HN 0.290 nan 8.280 nan 0.000 0.510 241 P HA -0.007 nan 4.420 nan 0.000 0.245 241 P C -0.162 176.839 177.300 -0.499 0.000 1.212 241 P CA 0.346 62.968 63.100 -0.797 0.000 0.774 241 P CB 0.574 31.501 31.700 -1.288 0.000 0.999 242 E N 0.278 120.247 120.200 -0.385 0.000 2.391 242 E HA 0.264 4.609 4.350 -0.008 0.000 0.255 242 E C 0.338 176.856 176.600 -0.137 0.000 1.187 242 E CA 0.563 56.829 56.400 -0.223 0.000 0.941 242 E CB 0.138 29.727 29.700 -0.185 0.000 1.010 242 E HN -0.012 nan 8.360 nan 0.000 0.458 243 T N 0.799 115.305 114.554 -0.081 0.000 2.907 243 T HA 0.371 4.716 4.350 -0.008 0.000 0.290 243 T C 0.319 174.993 174.700 -0.043 0.000 1.066 243 T CA -0.768 61.298 62.100 -0.057 0.000 1.012 243 T CB 0.987 69.835 68.868 -0.032 0.000 1.184 243 T HN 0.254 nan 8.240 nan 0.000 0.522 244 M N 0.491 120.066 119.600 -0.041 0.000 2.249 244 M HA 0.324 4.799 4.480 -0.008 0.000 0.318 244 M C 1.355 177.638 176.300 -0.029 0.000 0.930 244 M CA 0.413 55.692 55.300 -0.035 0.000 1.080 244 M CB -0.566 32.006 32.600 -0.046 0.000 1.797 244 M HN 0.432 nan 8.290 nan 0.000 0.619 245 L N -0.711 120.495 121.223 -0.029 0.000 2.313 245 L HA 0.117 4.452 4.340 -0.008 0.000 0.214 245 L C 1.780 178.642 176.870 -0.014 0.000 1.119 245 L CA 0.555 55.382 54.840 -0.023 0.000 0.809 245 L CB -0.685 41.361 42.059 -0.022 0.000 0.933 245 L HN 0.279 nan 8.230 nan 0.000 0.449 246 G N -0.984 107.809 108.800 -0.011 0.000 3.086 246 G HA2 0.042 3.997 3.960 -0.008 0.000 0.159 246 G HA3 0.042 3.997 3.960 -0.008 0.000 0.159 246 G C -0.232 174.665 174.900 -0.004 0.000 1.654 246 G CA -0.368 44.729 45.100 -0.005 0.000 1.078 246 G HN 0.103 nan 8.290 nan 0.000 0.558 247 Q N -0.503 119.296 119.800 -0.001 0.000 2.326 247 Q HA 0.040 4.375 4.340 -0.008 0.000 0.314 247 Q C -0.489 175.510 176.000 -0.002 0.000 1.091 247 Q CA -0.384 55.418 55.803 -0.001 0.000 0.974 247 Q CB 0.336 29.075 28.738 0.001 0.000 1.220 247 Q HN 0.269 nan 8.270 nan 0.000 0.398 248 L N 5.991 127.213 121.223 -0.001 0.000 2.456 248 L HA 0.152 4.487 4.340 -0.008 0.000 0.277 248 L C -0.895 175.974 176.870 -0.002 0.000 1.124 248 L CA 0.285 55.124 54.840 -0.001 0.000 0.880 248 L CB 0.561 42.621 42.059 0.002 0.000 1.192 248 L HN 0.435 nan 8.230 nan 0.000 0.463 249 V N 2.453 122.366 119.914 -0.001 0.000 2.444 249 V HA 0.629 4.744 4.120 -0.008 0.000 0.294 249 V C -0.405 175.694 176.094 0.008 0.000 1.022 249 V CA -0.717 61.584 62.300 0.002 0.000 0.850 249 V CB 1.592 33.418 31.823 0.005 0.000 0.992 249 V HN 0.750 nan 8.190 nan 0.000 0.426 250 E N 4.947 125.149 120.200 0.004 0.000 2.155 250 E HA 0.500 4.845 4.350 -0.008 0.000 0.264 250 E C -0.521 176.092 176.600 0.020 0.000 0.886 250 E CA -0.648 55.757 56.400 0.008 0.000 0.752 250 E CB 1.887 31.573 29.700 -0.024 0.000 1.133 250 E HN 0.837 nan 8.360 nan 0.000 0.414 251 I N 2.322 122.938 120.570 0.077 0.000 3.327 251 I HA -0.063 4.102 4.170 -0.008 0.000 0.280 251 I C 1.002 177.146 176.117 0.046 0.000 1.207 251 I CA -0.231 61.141 61.300 0.121 0.000 1.280 251 I CB 0.208 38.400 38.000 0.320 0.000 1.417 251 I HN 0.570 nan 8.210 nan 0.000 0.639 252 E N 2.117 122.339 120.200 0.037 0.000 2.812 252 E HA -0.114 4.231 4.350 -0.008 0.000 0.276 252 E C -1.091 175.428 176.600 -0.134 0.000 0.946 252 E CA 0.328 56.695 56.400 -0.054 0.000 0.971 252 E CB 0.220 29.891 29.700 -0.048 0.000 0.960 252 E HN 0.225 nan 8.360 nan 0.000 0.479 253 M N 2.192 121.709 119.600 -0.137 0.000 2.336 253 M HA 0.348 4.823 4.480 -0.008 0.000 0.342 253 M C 0.115 176.333 176.300 -0.137 0.000 1.128 253 M CA -0.302 54.901 55.300 -0.162 0.000 1.016 253 M CB 1.558 34.042 32.600 -0.193 0.000 1.665 253 M HN 0.561 nan 8.290 nan 0.000 0.445 254 R N 0.306 120.725 120.500 -0.135 0.000 2.782 254 R HA 0.329 4.665 4.340 -0.008 0.000 0.258 254 R C -0.305 175.948 176.300 -0.078 0.000 1.055 254 R CA -0.980 55.054 56.100 -0.110 0.000 1.065 254 R CB 0.977 31.198 30.300 -0.132 0.000 1.172 254 R HN 0.554 nan 8.270 nan 0.000 0.510 255 D N 1.717 122.079 120.400 -0.064 0.000 2.520 255 D HA -0.031 4.605 4.640 -0.008 0.000 0.243 255 D C -1.600 174.673 176.300 -0.045 0.000 1.160 255 D CA -1.067 52.904 54.000 -0.048 0.000 0.877 255 D CB 1.132 41.907 40.800 -0.043 0.000 1.150 255 D HN 0.151 nan 8.370 nan 0.000 0.494 256 P HA -0.136 nan 4.420 nan 0.000 0.218 256 P C 1.219 178.481 177.300 -0.064 0.000 1.148 256 P CA 1.499 64.580 63.100 -0.032 0.000 0.822 256 P CB 0.013 31.704 31.700 -0.015 0.000 0.784 257 T N -3.440 111.076 114.554 -0.065 0.000 3.077 257 T HA -0.105 4.240 4.350 -0.008 0.000 0.269 257 T C 1.469 176.139 174.700 -0.049 0.000 1.146 257 T CA 0.902 62.959 62.100 -0.071 0.000 1.091 257 T CB -0.761 68.072 68.868 -0.057 0.000 0.892 257 T HN 0.273 nan 8.240 nan 0.000 0.533 258 E N 0.564 120.738 120.200 -0.045 0.000 2.158 258 E HA -0.006 4.339 4.350 -0.008 0.000 0.191 258 E C 2.117 178.690 176.600 -0.044 0.000 0.982 258 E CA 0.718 57.099 56.400 -0.033 0.000 0.823 258 E CB -0.050 29.618 29.700 -0.052 0.000 0.766 258 E HN 0.433 nan 8.360 nan 0.000 0.468 259 V N 1.154 121.029 119.914 -0.064 0.000 2.300 259 V HA -0.047 4.068 4.120 -0.008 0.000 0.241 259 V C 0.987 177.043 176.094 -0.064 0.000 1.034 259 V CA 0.841 63.098 62.300 -0.072 0.000 1.021 259 V CB 0.198 31.987 31.823 -0.056 0.000 0.662 259 V HN 0.156 nan 8.190 nan 0.000 0.458 260 I N 1.356 121.849 120.570 -0.129 0.000 2.411 260 I HA 0.424 4.589 4.170 -0.008 0.000 0.284 260 I C -2.730 173.269 176.117 -0.196 0.000 1.012 260 I CA -2.901 58.267 61.300 -0.221 0.000 1.119 260 I CB 0.982 38.656 38.000 -0.544 0.000 1.261 260 I HN 0.117 nan 8.210 nan 0.000 0.448 261 P HA -0.009 nan 4.420 nan 0.000 0.267 261 P C 0.947 178.169 177.300 -0.131 0.000 1.201 261 P CA 0.175 63.222 63.100 -0.088 0.000 0.775 261 P CB 1.134 32.810 31.700 -0.040 0.000 0.854 262 E N 2.042 122.186 120.200 -0.093 0.000 2.065 262 E HA -0.290 4.055 4.350 -0.008 0.000 0.201 262 E C 1.123 177.669 176.600 -0.091 0.000 1.016 262 E CA 2.239 58.585 56.400 -0.090 0.000 0.818 262 E CB -0.786 28.881 29.700 -0.055 0.000 0.749 262 E HN 0.430 nan 8.360 nan 0.000 0.453 263 D N -0.096 120.265 120.400 -0.064 0.000 2.103 263 D HA -0.203 4.432 4.640 -0.008 0.000 0.190 263 D C 1.893 178.158 176.300 -0.058 0.000 0.997 263 D CA 1.722 55.696 54.000 -0.045 0.000 0.833 263 D CB -0.261 40.524 40.800 -0.025 0.000 0.961 263 D HN 0.348 nan 8.370 nan 0.000 0.447 264 E N -0.504 119.644 120.200 -0.086 0.000 2.077 264 E HA -0.177 4.168 4.350 -0.008 0.000 0.193 264 E C 1.983 178.408 176.600 -0.291 0.000 0.989 264 E CA 0.421 56.756 56.400 -0.107 0.000 0.800 264 E CB -0.081 29.553 29.700 -0.109 0.000 0.746 264 E HN 0.089 nan 8.360 nan 0.000 0.452 265 L N 1.747 122.731 121.223 -0.399 0.000 2.191 265 L HA -0.170 4.165 4.340 -0.008 0.000 0.212 265 L C 1.784 178.527 176.870 -0.213 0.000 1.103 265 L CA 1.780 56.313 54.840 -0.512 0.000 0.769 265 L CB -0.293 41.541 42.059 -0.375 0.000 0.908 265 L HN 0.086 nan 8.230 nan 0.000 0.438 266 K N -3.158 117.187 120.400 -0.092 0.000 2.476 266 K HA 0.097 4.412 4.320 -0.008 0.000 0.196 266 K C 1.029 177.665 176.600 0.060 0.000 1.025 266 K CA 0.475 56.760 56.287 -0.003 0.000 1.138 266 K CB -0.183 32.313 32.500 -0.006 0.000 0.860 266 K HN 0.037 nan 8.250 nan 0.000 0.515 267 T N 0.471 115.090 114.554 0.109 0.000 3.054 267 T HA 0.107 4.452 4.350 -0.008 0.000 0.255 267 T C -0.869 174.070 174.700 0.399 0.000 1.035 267 T CA -0.244 61.983 62.100 0.212 0.000 0.941 267 T CB 0.049 69.048 68.868 0.218 0.000 1.026 267 T HN 0.238 nan 8.240 nan 0.000 0.533 268 W N 2.306 123.608 121.300 0.004 0.000 2.516 268 W HA 0.525 5.181 4.660 -0.007 0.000 0.343 268 W C -2.497 174.021 176.519 -0.001 0.000 1.094 268 W CA -3.144 54.201 57.345 0.000 0.000 1.250 268 W CB -0.574 28.886 29.460 0.000 0.000 1.308 268 W HN -0.100 nan 8.180 nan 0.000 0.588 269 P HA 0.006 nan 4.420 nan 0.000 0.266 269 P C 0.971 178.341 177.300 0.116 0.000 1.195 269 P CA 0.069 63.222 63.100 0.089 0.000 0.768 269 P CB 0.706 32.414 31.700 0.012 0.000 0.838 270 K N 2.453 122.901 120.400 0.079 0.000 2.209 270 K HA -0.172 4.143 4.320 -0.008 0.000 0.204 270 K C 0.600 177.238 176.600 0.063 0.000 1.048 270 K CA 1.834 58.165 56.287 0.072 0.000 0.940 270 K CB -0.631 31.899 32.500 0.050 0.000 0.729 270 K HN 0.558 nan 8.250 nan 0.000 0.451 271 N N 0.933 119.660 118.700 0.045 0.000 2.362 271 N HA 0.137 4.872 4.740 -0.008 0.000 0.211 271 N C -0.415 175.108 175.510 0.022 0.000 1.170 271 N CA -0.337 52.730 53.050 0.027 0.000 0.828 271 N CB 0.066 38.557 38.487 0.006 0.000 1.034 271 N HN 0.121 nan 8.380 nan 0.000 0.475 272 I N 0.835 121.444 120.570 0.065 0.000 2.389 272 I HA 0.216 4.381 4.170 -0.008 0.000 0.288 272 I C -0.455 175.728 176.117 0.110 0.000 0.999 272 I CA -0.692 60.657 61.300 0.081 0.000 1.129 272 I CB 1.668 39.773 38.000 0.175 0.000 1.288 272 I HN 0.139 nan 8.210 nan 0.000 0.444 273 E N 5.303 125.525 120.200 0.035 0.000 2.166 273 E HA 0.394 4.740 4.350 -0.008 0.000 0.275 273 E C -1.093 175.534 176.600 0.046 0.000 0.941 273 E CA -0.720 55.715 56.400 0.059 0.000 0.784 273 E CB 2.858 32.590 29.700 0.053 0.000 1.115 273 E HN 0.250 nan 8.360 nan 0.000 0.399 274 V N 4.371 124.369 119.914 0.140 0.000 2.320 274 V HA 0.123 4.238 4.120 -0.008 0.000 0.265 274 V C -0.706 175.566 176.094 0.296 0.000 1.048 274 V CA -0.608 61.779 62.300 0.146 0.000 0.865 274 V CB -0.187 31.669 31.823 0.055 0.000 1.043 274 V HN 0.585 nan 8.190 nan 0.000 0.474 275 W N 3.761 125.064 121.300 0.005 0.000 2.316 275 W HA 0.406 5.062 4.660 -0.007 0.000 0.311 275 W C 0.578 177.078 176.519 -0.032 0.000 1.217 275 W CA -1.018 56.320 57.345 -0.013 0.000 1.199 275 W CB 0.512 29.970 29.460 -0.005 0.000 1.202 275 W HN 0.532 nan 8.180 nan 0.000 0.528 276 N N 4.794 123.563 118.700 0.115 0.000 2.791 276 N HA 0.258 4.993 4.740 -0.008 0.000 0.265 276 N C -2.820 172.652 175.510 -0.063 0.000 1.580 276 N CA -1.861 51.196 53.050 0.013 0.000 0.809 276 N CB 0.912 39.384 38.487 -0.025 0.000 1.178 276 N HN -0.043 nan 8.380 nan 0.000 0.499 277 P HA 0.126 nan 4.420 nan 0.000 0.271 277 P C 0.279 177.469 177.300 -0.183 0.000 1.216 277 P CA -0.112 62.922 63.100 -0.111 0.000 0.776 277 P CB 1.618 33.291 31.700 -0.045 0.000 0.881 278 A N 3.227 125.835 122.820 -0.353 0.000 1.898 278 A HA 0.106 4.422 4.320 -0.008 0.000 0.214 278 A C 0.595 177.784 177.584 -0.659 0.000 1.183 278 A CA 1.214 52.847 52.037 -0.673 0.000 0.622 278 A CB -0.594 17.685 19.000 -1.202 0.000 0.824 278 A HN 0.524 nan 8.150 nan 0.000 0.444 279 F N -0.879 119.067 119.950 -0.007 0.000 2.679 279 F HA 0.592 5.114 4.527 -0.009 0.000 0.341 279 F C -0.482 175.321 175.800 0.004 0.000 1.095 279 F CA -1.498 56.502 58.000 0.001 0.000 1.004 279 F CB 1.002 39.996 39.000 -0.011 0.000 1.388 279 F HN 0.232 nan 8.300 nan 0.000 0.505 280 D N -1.458 119.087 120.400 0.240 0.000 2.596 280 D HA 0.574 5.209 4.640 -0.008 0.000 0.262 280 D C -1.749 174.601 176.300 0.084 0.000 1.210 280 D CA -0.621 53.454 54.000 0.125 0.000 0.873 280 D CB 1.558 42.412 40.800 0.091 0.000 1.408 280 D HN 0.266 nan 8.370 nan 0.000 0.441 281 V N 0.209 120.148 119.914 0.043 0.000 2.417 281 V HA 0.526 4.641 4.120 -0.008 0.000 0.291 281 V C -0.124 175.964 176.094 -0.010 0.000 1.024 281 V CA -0.552 61.748 62.300 -0.001 0.000 0.861 281 V CB 1.570 33.382 31.823 -0.019 0.000 0.985 281 V HN 0.681 nan 8.190 nan 0.000 0.436 282 T N 7.796 122.332 114.554 -0.029 0.000 2.733 282 T HA 0.368 4.713 4.350 -0.008 0.000 0.294 282 T C -2.518 172.114 174.700 -0.114 0.000 0.956 282 T CA -1.096 60.990 62.100 -0.024 0.000 0.987 282 T CB 1.349 70.216 68.868 -0.000 0.000 0.920 282 T HN 0.419 nan 8.240 nan 0.000 0.470 283 P HA 0.110 nan 4.420 nan 0.000 0.269 283 P C -1.644 175.490 177.300 -0.276 0.000 1.209 283 P CA -1.422 61.481 63.100 -0.328 0.000 0.776 283 P CB 0.227 31.558 31.700 -0.614 0.000 0.876 284 P HA -0.147 nan 4.420 nan 0.000 0.225 284 P C 0.741 177.984 177.300 -0.095 0.000 1.148 284 P CA 1.362 64.393 63.100 -0.115 0.000 0.779 284 P CB 0.141 31.806 31.700 -0.059 0.000 0.780 285 E N -0.989 119.106 120.200 -0.175 0.000 2.268 285 E HA -0.138 4.207 4.350 -0.008 0.000 0.195 285 E C 0.834 177.497 176.600 0.104 0.000 0.995 285 E CA 0.987 57.336 56.400 -0.086 0.000 0.836 285 E CB -0.694 28.911 29.700 -0.159 0.000 0.763 285 E HN 0.412 nan 8.360 nan 0.000 0.491 286 Y N -0.804 119.468 120.300 -0.046 0.000 2.571 286 Y HA 0.298 4.843 4.550 -0.008 0.000 0.275 286 Y C -0.130 175.709 175.900 -0.101 0.000 1.179 286 Y CA -0.861 57.203 58.100 -0.061 0.000 1.242 286 Y CB 0.116 38.547 38.460 -0.048 0.000 1.126 286 Y HN -0.256 nan 8.280 nan 0.000 0.524 287 V N 0.867 120.784 119.914 0.006 0.000 2.443 287 V HA 0.210 4.325 4.120 -0.008 0.000 0.293 287 V C 0.371 176.346 176.094 -0.199 0.000 1.021 287 V CA -0.883 61.351 62.300 -0.110 0.000 0.848 287 V CB 1.988 33.745 31.823 -0.110 0.000 0.998 287 V HN 0.138 nan 8.190 nan 0.000 0.424 288 D N 2.552 122.716 120.400 -0.394 0.000 2.103 288 D HA -0.009 4.626 4.640 -0.008 0.000 0.199 288 D C 0.585 176.611 176.300 -0.456 0.000 0.978 288 D CA 1.721 55.351 54.000 -0.617 0.000 0.829 288 D CB 0.705 40.582 40.800 -1.538 0.000 0.981 288 D HN 0.531 nan 8.370 nan 0.000 0.464 289 V N -1.860 117.811 119.914 -0.405 0.000 3.120 289 V HA 0.513 4.628 4.120 -0.008 0.000 0.303 289 V C -0.874 175.141 176.094 -0.130 0.000 1.238 289 V CA -1.124 61.063 62.300 -0.188 0.000 1.008 289 V CB 2.534 34.338 31.823 -0.032 0.000 1.064 289 V HN -0.129 nan 8.190 nan 0.000 0.434 290 I N 2.861 123.387 120.570 -0.073 0.000 2.404 290 I HA 0.514 4.679 4.170 -0.008 0.000 0.293 290 I C -0.657 175.461 176.117 0.001 0.000 0.992 290 I CA -0.620 60.662 61.300 -0.031 0.000 1.149 290 I CB 2.008 40.020 38.000 0.019 0.000 1.315 290 I HN 0.534 nan 8.210 nan 0.000 0.446 291 I N 5.759 126.337 120.570 0.013 0.000 2.291 291 I HA 0.187 4.352 4.170 -0.008 0.000 0.290 291 I C 0.644 176.772 176.117 0.018 0.000 1.050 291 I CA -0.179 61.134 61.300 0.021 0.000 1.245 291 I CB 0.873 38.913 38.000 0.068 0.000 1.405 291 I HN 0.613 nan 8.210 nan 0.000 0.478 292 T N 1.187 115.716 114.554 -0.042 0.000 2.936 292 T HA 0.225 4.570 4.350 -0.008 0.000 0.282 292 T C 1.156 175.831 174.700 -0.040 0.000 1.003 292 T CA -0.736 61.336 62.100 -0.048 0.000 1.005 292 T CB 1.693 70.495 68.868 -0.110 0.000 1.097 292 T HN 0.639 nan 8.240 nan 0.000 0.532 293 E N 0.863 121.055 120.200 -0.012 0.000 2.338 293 E HA -0.160 4.185 4.350 -0.008 0.000 0.197 293 E C 1.348 178.023 176.600 0.125 0.000 1.007 293 E CA 0.720 57.174 56.400 0.090 0.000 0.849 293 E CB -0.097 29.613 29.700 0.016 0.000 0.774 293 E HN 0.651 nan 8.360 nan 0.000 0.506 294 R N 0.753 121.207 120.500 -0.075 0.000 2.300 294 R HA 0.282 4.617 4.340 -0.008 0.000 0.199 294 R C 0.921 176.934 176.300 -0.478 0.000 0.920 294 R CA 0.716 56.740 56.100 -0.125 0.000 1.046 294 R CB 0.870 31.091 30.300 -0.131 0.000 0.984 294 R HN 0.285 nan 8.270 nan 0.000 0.493 295 G N 0.887 109.153 108.800 -0.890 0.000 2.359 295 G HA2 -0.004 3.951 3.960 -0.008 0.000 0.303 295 G HA3 -0.004 3.951 3.960 -0.008 0.000 0.303 295 G C -1.149 173.369 174.900 -0.636 0.000 1.293 295 G CA -1.052 43.221 45.100 -1.378 0.000 0.964 295 G HN 0.008 nan 8.290 nan 0.000 0.531 296 I N 1.186 121.488 120.570 -0.448 0.000 2.395 296 I HA 0.584 4.749 4.170 -0.008 0.000 0.289 296 I C 0.656 176.698 176.117 -0.124 0.000 1.023 296 I CA -0.497 60.700 61.300 -0.172 0.000 1.350 296 I CB 0.977 38.955 38.000 -0.037 0.000 1.409 296 I HN 0.661 nan 8.210 nan 0.000 0.507 297 I N 5.243 125.758 120.570 -0.092 0.000 2.894 297 I HA 0.638 4.803 4.170 -0.008 0.000 0.302 297 I C -2.868 173.161 176.117 -0.147 0.000 1.188 297 I CA -2.372 58.862 61.300 -0.109 0.000 1.014 297 I CB 2.505 40.441 38.000 -0.107 0.000 1.242 297 I HN 0.194 nan 8.210 nan 0.000 0.430 298 P HA 0.292 nan 4.420 nan 0.000 0.274 298 P C -2.390 174.629 177.300 -0.469 0.000 1.237 298 P CA -1.376 61.444 63.100 -0.466 0.000 0.793 298 P CB 0.383 31.546 31.700 -0.896 0.000 0.977 299 P HA -0.147 nan 4.420 nan 0.000 0.216 299 P C 1.151 178.390 177.300 -0.103 0.000 1.150 299 P CA 1.626 64.626 63.100 -0.166 0.000 0.837 299 P CB -0.677 30.970 31.700 -0.090 0.000 0.786 300 Y N -2.544 117.763 120.300 0.011 0.000 2.619 300 Y HA 0.422 4.967 4.550 -0.008 0.000 0.308 300 Y C 1.729 177.656 175.900 0.044 0.000 1.192 300 Y CA 0.089 58.201 58.100 0.020 0.000 1.319 300 Y CB -1.408 37.059 38.460 0.010 0.000 1.030 300 Y HN -0.145 nan 8.280 nan 0.000 0.517 301 A N 0.288 123.055 122.820 -0.089 0.000 2.348 301 A HA 0.542 4.857 4.320 -0.008 0.000 0.224 301 A C 2.194 179.822 177.584 0.073 0.000 1.227 301 A CA 0.430 52.462 52.037 -0.009 0.000 0.885 301 A CB -0.607 18.328 19.000 -0.108 0.000 0.933 301 A HN 0.495 nan 8.150 nan 0.000 0.506 302 A N 0.599 123.514 122.820 0.158 0.000 1.917 302 A HA -0.209 4.106 4.320 -0.008 0.000 0.219 302 A C 2.008 179.738 177.584 0.242 0.000 1.182 302 A CA 1.722 53.979 52.037 0.366 0.000 0.633 302 A CB -0.575 18.590 19.000 0.275 0.000 0.819 302 A HN 0.641 nan 8.150 nan 0.000 0.448 303 I N -0.569 120.092 120.570 0.152 0.000 2.493 303 I HA -0.212 3.953 4.170 -0.008 0.000 0.254 303 I C 1.261 177.463 176.117 0.142 0.000 1.160 303 I CA 1.660 63.041 61.300 0.136 0.000 1.445 303 I CB -0.194 37.894 38.000 0.147 0.000 1.086 303 I HN 0.260 nan 8.210 nan 0.000 0.433 304 D N 0.808 121.266 120.400 0.096 0.000 2.178 304 D HA -0.145 4.490 4.640 -0.008 0.000 0.202 304 D C 2.221 178.529 176.300 0.013 0.000 0.974 304 D CA 1.036 55.069 54.000 0.057 0.000 0.841 304 D CB -0.035 40.784 40.800 0.032 0.000 0.953 304 D HN 0.309 nan 8.370 nan 0.000 0.478 305 I N 0.849 121.395 120.570 -0.039 0.000 2.142 305 I HA -0.196 3.969 4.170 -0.008 0.000 0.240 305 I C 2.594 178.720 176.117 0.015 0.000 1.078 305 I CA 0.752 61.962 61.300 -0.149 0.000 1.343 305 I CB -1.108 36.592 38.000 -0.501 0.000 1.046 305 I HN 0.046 nan 8.210 nan 0.000 0.405 306 L N 0.134 121.456 121.223 0.166 0.000 2.013 306 L HA -0.259 4.076 4.340 -0.008 0.000 0.212 306 L C 2.866 179.933 176.870 0.329 0.000 1.073 306 L CA 1.631 56.679 54.840 0.347 0.000 0.753 306 L CB -0.604 41.557 42.059 0.171 0.000 0.890 306 L HN 0.200 nan 8.230 nan 0.000 0.432 307 R N -0.025 120.627 120.500 0.253 0.000 2.082 307 R HA -0.170 4.165 4.340 -0.008 0.000 0.228 307 R C 2.250 178.565 176.300 0.024 0.000 1.140 307 R CA 1.787 57.981 56.100 0.157 0.000 0.920 307 R CB -0.383 29.988 30.300 0.119 0.000 0.828 307 R HN 0.349 nan 8.270 nan 0.000 0.430 308 E N -0.193 120.010 120.200 0.005 0.000 2.204 308 E HA -0.207 4.138 4.350 -0.008 0.000 0.195 308 E C 1.779 178.325 176.600 -0.090 0.000 0.990 308 E CA 1.114 57.495 56.400 -0.032 0.000 0.821 308 E CB 0.136 29.820 29.700 -0.026 0.000 0.750 308 E HN 0.250 nan 8.360 nan 0.000 0.477 309 E N -0.697 119.401 120.200 -0.170 0.000 2.162 309 E HA 0.004 4.349 4.350 -0.008 0.000 0.193 309 E C 0.482 176.784 176.600 -0.497 0.000 0.953 309 E CA 0.604 56.772 56.400 -0.388 0.000 0.849 309 E CB 0.265 29.550 29.700 -0.690 0.000 0.810 309 E HN 0.129 nan 8.360 nan 0.000 0.470 310 F N -0.667 119.359 119.950 0.127 0.000 2.668 310 F HA 0.397 4.919 4.527 -0.008 0.000 0.301 310 F C 1.331 177.084 175.800 -0.079 0.000 1.106 310 F CA 0.142 58.222 58.000 0.133 0.000 1.289 310 F CB 0.916 40.047 39.000 0.220 0.000 1.006 310 F HN 0.141 nan 8.300 nan 0.000 0.535 311 G N 0.254 108.880 108.800 -0.290 0.000 2.225 311 G HA2 -0.382 3.573 3.960 -0.008 0.000 0.272 311 G HA3 -0.382 3.573 3.960 -0.008 0.000 0.272 311 G C 0.466 175.221 174.900 -0.241 0.000 0.996 311 G CA 0.360 44.918 45.100 -0.904 0.000 0.710 311 G HN 0.510 nan 8.290 nan 0.000 0.522 312 W N 0.607 121.850 121.300 -0.095 0.000 2.187 312 W HA 0.449 5.103 4.660 -0.010 0.000 0.348 312 W C 0.201 176.684 176.519 -0.059 0.000 1.282 312 W CA 0.661 57.995 57.345 -0.020 0.000 1.271 312 W CB 0.495 29.981 29.460 0.043 0.000 1.170 312 W HN 0.869 nan 8.180 nan 0.000 0.583 313 A N 7.141 129.177 122.820 -1.306 0.000 2.465 313 A HA 0.256 4.571 4.320 -0.008 0.000 0.292 313 A C 0.150 176.714 177.584 -1.701 0.000 1.041 313 A CA -0.648 50.594 52.037 -1.325 0.000 0.718 313 A CB 1.293 19.692 19.000 -1.002 0.000 1.266 313 A HN 0.994 nan 8.150 nan 0.000 0.403 314 L N 1.899 122.198 121.223 -1.540 0.000 2.051 314 L HA -0.188 4.147 4.340 -0.008 0.000 0.214 314 L C 1.676 178.285 176.870 -0.435 0.000 1.076 314 L CA 2.493 56.855 54.840 -0.797 0.000 0.758 314 L CB -0.529 41.344 42.059 -0.310 0.000 0.890 314 L HN 0.936 nan 8.230 nan 0.000 0.433 315 K N -1.430 118.712 120.400 -0.430 0.000 2.099 315 K HA 0.004 4.319 4.320 -0.008 0.000 0.203 315 K C 0.988 177.550 176.600 -0.064 0.000 1.047 315 K CA 0.124 56.288 56.287 -0.205 0.000 0.963 315 K CB -0.245 32.155 32.500 -0.165 0.000 0.759 315 K HN 0.260 nan 8.250 nan 0.000 0.451 316 Y N 1.898 122.038 120.300 -0.266 0.000 2.379 316 Y HA -0.090 4.455 4.550 -0.008 0.000 0.354 316 Y C 1.136 176.911 175.900 -0.208 0.000 1.269 316 Y CA -0.469 57.503 58.100 -0.213 0.000 1.532 316 Y CB 0.318 38.653 38.460 -0.209 0.000 1.371 316 Y HN 0.029 nan 8.280 nan 0.000 0.666 317 T N 0.109 114.663 114.554 -0.001 0.000 2.923 317 T HA 0.153 4.499 4.350 -0.008 0.000 0.281 317 T C -0.659 173.935 174.700 -0.176 0.000 0.995 317 T CA -0.941 61.097 62.100 -0.102 0.000 0.985 317 T CB 1.195 69.989 68.868 -0.123 0.000 1.114 317 T HN 0.366 nan 8.240 nan 0.000 0.548 318 E N 2.555 122.557 120.200 -0.329 0.000 2.384 318 E HA 0.133 4.478 4.350 -0.008 0.000 0.266 318 E C -1.335 174.921 176.600 -0.572 0.000 1.012 318 E CA -1.859 54.161 56.400 -0.633 0.000 0.901 318 E CB 0.716 29.750 29.700 -1.109 0.000 0.967 318 E HN 0.190 nan 8.360 nan 0.000 0.435 319 P HA -0.145 nan 4.420 nan 0.000 0.218 319 P C 0.368 177.620 177.300 -0.080 0.000 1.148 319 P CA 1.375 64.422 63.100 -0.088 0.000 0.822 319 P CB -0.133 31.662 31.700 0.158 0.000 0.784 320 W N -0.520 120.702 121.300 -0.131 0.000 3.330 320 W HA 0.453 5.111 4.660 -0.003 0.000 0.348 320 W C -0.021 176.352 176.519 -0.243 0.000 1.205 320 W CA -0.648 56.536 57.345 -0.268 0.000 1.841 320 W CB -0.475 28.841 29.460 -0.241 0.000 1.084 320 W HN -0.273 nan 8.180 nan 0.000 0.665 321 E N 1.855 121.835 120.200 -0.366 0.000 2.222 321 E HA 0.217 4.562 4.350 -0.008 0.000 0.272 321 E C 0.048 176.545 176.600 -0.172 0.000 0.982 321 E CA -0.233 56.022 56.400 -0.241 0.000 0.842 321 E CB 1.050 30.565 29.700 -0.307 0.000 1.144 321 E HN -0.029 nan 8.360 nan 0.000 0.397 322 D N 0.000 120.330 120.400 -0.117 0.000 6.856 322 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 322 D CA 0.000 53.945 54.000 -0.092 0.000 0.868 322 D CB 0.000 40.755 40.800 -0.076 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683