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 3grp_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMFKLTGRKA LVTGATGGIG EAIARCFHAQ GAIVGLHGTR EDKLKEIAAD DATA SEQUENCE LGKDVFVFSA NLSDRKSIKQ LAEVAEREME GIDILVNNAG IXXXXXXXXX DATA SEQUENCE XDQDWDDVLA VNLTAASTLT RELIHSMMRR RYGRIINITS IXXXXXXXXQ DATA SEQUENCE TNYCAAKAGL IGFSKALAQE IASRNITVNC IAPGFIKXXX XXXXXXXXXX DATA SEQUENCE XXXXMIPMKR MGIGEEIAFA TVYLASDEAA YLTGQTLHIN GGMA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.548 174.600 -0.087 0.000 1.055 0 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 0 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 1 M N 1.354 120.900 119.600 -0.090 0.000 2.263 1 M HA 0.543 5.022 4.480 -0.003 0.000 0.295 1 M C -1.358 174.863 176.300 -0.131 0.000 1.028 1 M CA -0.256 54.883 55.300 -0.268 0.000 0.921 1 M CB 0.918 33.305 32.600 -0.356 0.000 1.601 1 M HN 0.755 nan 8.290 nan 0.000 0.440 2 F N 1.088 121.066 119.950 0.046 0.000 2.988 2 F HA -0.266 4.260 4.527 -0.001 0.000 0.287 2 F C 0.141 175.958 175.800 0.029 0.000 0.781 2 F CA 0.230 58.266 58.000 0.060 0.000 1.221 2 F CB -1.269 37.794 39.000 0.105 0.000 1.392 2 F HN 0.470 nan 8.300 nan 0.000 0.425 3 K N 1.370 121.831 120.400 0.101 0.000 2.154 3 K HA 0.531 4.850 4.320 -0.003 0.000 0.264 3 K C 0.681 177.290 176.600 0.015 0.000 1.008 3 K CA -0.370 55.949 56.287 0.054 0.000 0.937 3 K CB 0.949 33.459 32.500 0.016 0.000 1.002 3 K HN 0.292 nan 8.250 nan 0.000 0.469 4 L N 1.759 122.970 121.223 -0.020 0.000 3.141 4 L HA 0.127 4.465 4.340 -0.003 0.000 0.267 4 L C -0.100 176.742 176.870 -0.048 0.000 1.281 4 L CA -0.253 54.547 54.840 -0.066 0.000 1.037 4 L CB 0.468 42.418 42.059 -0.182 0.000 1.407 4 L HN 0.463 nan 8.230 nan 0.000 0.566 5 T N 0.883 115.417 114.554 -0.032 0.000 2.831 5 T HA 0.200 4.549 4.350 -0.003 0.000 0.291 5 T C 1.370 176.057 174.700 -0.020 0.000 0.981 5 T CA 1.053 63.137 62.100 -0.027 0.000 1.174 5 T CB 0.783 69.635 68.868 -0.026 0.000 0.929 5 T HN 0.679 nan 8.240 nan 0.000 0.532 6 G N 3.048 111.846 108.800 -0.005 0.000 2.184 6 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.264 6 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.264 6 G C 0.294 175.211 174.900 0.028 0.000 0.975 6 G CA -0.388 44.720 45.100 0.013 0.000 0.642 6 G HN 0.631 nan 8.290 nan 0.000 0.536 7 R N 0.528 121.042 120.500 0.023 0.000 2.438 7 R HA 0.490 4.828 4.340 -0.003 0.000 0.287 7 R C 0.282 176.626 176.300 0.074 0.000 1.077 7 R CA -0.255 55.878 56.100 0.055 0.000 1.034 7 R CB 0.561 30.888 30.300 0.044 0.000 0.993 7 R HN 0.348 nan 8.270 nan 0.000 0.459 8 K N 1.256 121.714 120.400 0.097 0.000 2.234 8 K HA 0.489 4.807 4.320 -0.003 0.000 0.277 8 K C -0.548 176.122 176.600 0.117 0.000 1.038 8 K CA -0.212 56.142 56.287 0.112 0.000 0.888 8 K CB 1.772 34.322 32.500 0.083 0.000 1.091 8 K HN 0.649 nan 8.250 nan 0.000 0.467 9 A N 3.344 126.272 122.820 0.179 0.000 2.343 9 A HA 0.547 4.865 4.320 -0.003 0.000 0.316 9 A C -1.532 176.188 177.584 0.228 0.000 1.104 9 A CA -0.741 51.441 52.037 0.242 0.000 0.768 9 A CB 0.772 20.044 19.000 0.453 0.000 1.213 9 A HN 0.600 nan 8.150 nan 0.000 0.456 10 L N 3.573 124.887 121.223 0.151 0.000 2.287 10 L HA 0.688 5.026 4.340 -0.003 0.000 0.287 10 L C -1.009 175.917 176.870 0.094 0.000 1.022 10 L CA -0.191 54.714 54.840 0.109 0.000 0.814 10 L CB 1.592 43.647 42.059 -0.007 0.000 1.217 10 L HN 0.397 nan 8.230 nan 0.000 0.420 11 V N 3.950 123.925 119.914 0.103 0.000 2.409 11 V HA 0.536 4.654 4.120 -0.003 0.000 0.291 11 V C 0.332 176.478 176.094 0.087 0.000 1.020 11 V CA -0.385 61.936 62.300 0.035 0.000 0.848 11 V CB 1.686 33.481 31.823 -0.047 0.000 0.990 11 V HN 0.894 nan 8.190 nan 0.000 0.430 12 T N 0.695 115.285 114.554 0.060 0.000 2.918 12 T HA 0.583 4.931 4.350 -0.003 0.000 0.283 12 T C 1.031 175.819 174.700 0.147 0.000 1.001 12 T CA 0.248 62.444 62.100 0.159 0.000 1.041 12 T CB 1.457 70.328 68.868 0.005 0.000 1.028 12 T HN 1.902 nan 8.240 nan 0.000 0.511 13 G N 0.465 109.409 108.800 0.241 0.000 2.305 13 G HA2 -0.082 3.877 3.960 -0.003 0.000 0.287 13 G HA3 -0.082 3.877 3.960 -0.003 0.000 0.287 13 G C 0.740 175.652 174.900 0.021 0.000 1.036 13 G CA 0.091 45.243 45.100 0.086 0.000 0.887 13 G HN 1.564 nan 8.290 nan 0.000 0.505 14 A N -1.016 121.818 122.820 0.023 0.000 2.261 14 A HA 0.451 4.769 4.320 -0.003 0.000 0.208 14 A C 2.060 179.627 177.584 -0.029 0.000 1.223 14 A CA 1.970 54.002 52.037 -0.007 0.000 0.833 14 A CB -0.244 18.768 19.000 0.020 0.000 0.830 14 A HN 0.545 nan 8.150 nan 0.000 0.483 15 T N -0.694 113.838 114.554 -0.037 0.000 2.894 15 T HA 0.314 4.663 4.350 -0.003 0.000 0.258 15 T C 1.006 175.683 174.700 -0.039 0.000 1.043 15 T CA 1.405 63.478 62.100 -0.044 0.000 1.141 15 T CB 0.007 68.843 68.868 -0.053 0.000 0.873 15 T HN 0.609 nan 8.240 nan 0.000 0.449 16 G N -1.908 106.870 108.800 -0.036 0.000 2.788 16 G HA2 0.528 4.487 3.960 -0.003 0.000 0.293 16 G HA3 0.528 4.487 3.960 -0.003 0.000 0.293 16 G C 0.258 175.134 174.900 -0.039 0.000 1.392 16 G CA -0.005 45.074 45.100 -0.035 0.000 0.810 16 G HN 0.484 nan 8.290 nan 0.000 0.508 17 G N -0.491 108.285 108.800 -0.039 0.000 2.591 17 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.298 17 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.298 17 G C 1.312 176.176 174.900 -0.059 0.000 1.195 17 G CA 0.882 45.957 45.100 -0.043 0.000 0.989 17 G HN 1.100 nan 8.290 nan 0.000 0.551 18 I N 1.872 122.404 120.570 -0.063 0.000 2.286 18 I HA 0.038 4.207 4.170 -0.003 0.000 0.245 18 I C 3.125 179.183 176.117 -0.099 0.000 1.104 18 I CA 1.779 63.029 61.300 -0.083 0.000 1.397 18 I CB -0.705 37.249 38.000 -0.075 0.000 1.072 18 I HN 0.621 nan 8.210 nan 0.000 0.417 19 G N 0.258 109.009 108.800 -0.080 0.000 2.440 19 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.218 19 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.218 19 G C 1.534 176.379 174.900 -0.092 0.000 1.154 19 G CA 1.019 46.067 45.100 -0.086 0.000 0.767 19 G HN 0.476 nan 8.290 nan 0.000 0.552 20 E N 0.511 120.668 120.200 -0.072 0.000 2.051 20 E HA -0.054 4.294 4.350 -0.003 0.000 0.192 20 E C 2.771 179.323 176.600 -0.080 0.000 0.991 20 E CA 1.119 57.480 56.400 -0.065 0.000 0.799 20 E CB -0.308 29.360 29.700 -0.053 0.000 0.748 20 E HN 0.321 nan 8.360 nan 0.000 0.449 21 A N 1.023 123.784 122.820 -0.097 0.000 1.933 21 A HA -0.163 4.155 4.320 -0.003 0.000 0.218 21 A C 2.185 179.683 177.584 -0.144 0.000 1.175 21 A CA 1.397 53.363 52.037 -0.120 0.000 0.628 21 A CB -0.647 18.263 19.000 -0.150 0.000 0.814 21 A HN 0.368 nan 8.150 nan 0.000 0.444 22 I N -0.286 120.172 120.570 -0.188 0.000 2.179 22 I HA -0.309 3.859 4.170 -0.003 0.000 0.242 22 I C 3.028 178.964 176.117 -0.301 0.000 1.088 22 I CA 1.077 62.193 61.300 -0.307 0.000 1.357 22 I CB -0.453 37.295 38.000 -0.420 0.000 1.051 22 I HN 0.371 nan 8.210 nan 0.000 0.409 23 A N 0.810 123.516 122.820 -0.190 0.000 1.873 23 A HA -0.295 4.024 4.320 -0.003 0.000 0.218 23 A C 2.324 179.944 177.584 0.060 0.000 1.193 23 A CA 2.156 54.160 52.037 -0.056 0.000 0.629 23 A CB -0.642 18.340 19.000 -0.031 0.000 0.826 23 A HN 0.255 nan 8.150 nan 0.000 0.447 24 R N -1.148 119.369 120.500 0.028 0.000 2.080 24 R HA -0.128 4.210 4.340 -0.003 0.000 0.236 24 R C 2.348 178.746 176.300 0.163 0.000 1.137 24 R CA 1.575 57.722 56.100 0.078 0.000 0.943 24 R CB -1.451 28.865 30.300 0.027 0.000 0.846 24 R HN 0.657 nan 8.270 nan 0.000 0.431 25 C N -0.403 118.973 119.300 0.128 0.000 2.429 25 C HA -0.086 4.372 4.460 -0.003 0.000 0.277 25 C C 2.366 177.569 174.990 0.356 0.000 1.262 25 C CA 0.384 59.526 59.018 0.208 0.000 1.733 25 C CB -1.175 26.646 27.740 0.136 0.000 2.010 25 C HN 0.410 nan 8.230 nan 0.000 0.483 26 F N 0.306 120.325 119.950 0.114 0.000 2.126 26 F HA -0.129 4.397 4.527 -0.003 0.000 0.299 26 F C 2.528 178.410 175.800 0.137 0.000 1.096 26 F CA 1.988 60.062 58.000 0.123 0.000 1.255 26 F CB -1.478 37.592 39.000 0.117 0.000 0.997 26 F HN 0.480 nan 8.300 nan 0.000 0.479 27 H N -0.247 118.979 119.070 0.260 0.000 2.357 27 H HA -0.070 4.484 4.556 -0.003 0.000 0.301 27 H C 2.141 177.544 175.328 0.125 0.000 1.082 27 H CA 1.387 57.532 56.048 0.162 0.000 1.342 27 H CB -0.038 29.798 29.762 0.122 0.000 1.389 27 H HN 0.187 nan 8.280 nan 0.000 0.511 28 A N 0.802 123.744 122.820 0.203 0.000 2.070 28 A HA -0.131 4.188 4.320 -0.003 0.000 0.220 28 A C 2.088 179.718 177.584 0.077 0.000 1.159 28 A CA 1.175 53.290 52.037 0.130 0.000 0.656 28 A CB -0.153 18.949 19.000 0.170 0.000 0.800 28 A HN 0.444 nan 8.150 nan 0.000 0.453 29 Q N -1.438 118.419 119.800 0.094 0.000 2.320 29 Q HA 0.209 4.548 4.340 -0.003 0.000 0.201 29 Q C 1.044 177.044 176.000 -0.000 0.000 0.910 29 Q CA 0.688 56.529 55.803 0.063 0.000 0.946 29 Q CB 0.268 29.061 28.738 0.092 0.000 1.062 29 Q HN 0.961 nan 8.270 nan 0.000 0.503 30 G N 0.566 109.336 108.800 -0.050 0.000 2.141 30 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.231 30 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.231 30 G C 0.320 175.187 174.900 -0.056 0.000 0.984 30 G CA 0.079 45.129 45.100 -0.083 0.000 0.660 30 G HN 0.553 nan 8.290 nan 0.000 0.525 31 A N -0.179 122.626 122.820 -0.025 0.000 2.351 31 A HA 0.703 5.022 4.320 -0.003 0.000 0.257 31 A C 0.607 178.252 177.584 0.102 0.000 1.087 31 A CA -0.121 51.930 52.037 0.025 0.000 0.798 31 A CB 0.351 19.358 19.000 0.011 0.000 1.033 31 A HN 0.786 nan 8.150 nan 0.000 0.488 32 I N 2.492 123.146 120.570 0.141 0.000 2.322 32 I HA 0.251 4.419 4.170 -0.003 0.000 0.292 32 I C 0.088 176.387 176.117 0.304 0.000 1.060 32 I CA -0.218 61.220 61.300 0.231 0.000 1.309 32 I CB 0.803 38.943 38.000 0.234 0.000 1.415 32 I HN 0.481 nan 8.210 nan 0.000 0.492 33 V N 3.477 123.608 119.914 0.363 0.000 2.483 33 V HA 0.888 5.007 4.120 -0.003 0.000 0.295 33 V C 0.191 176.533 176.094 0.414 0.000 1.035 33 V CA -0.373 62.147 62.300 0.366 0.000 0.896 33 V CB 1.371 33.399 31.823 0.343 0.000 0.986 33 V HN 0.741 nan 8.190 nan 0.000 0.447 34 G N 5.121 114.161 108.800 0.399 0.000 2.422 34 G HA2 0.644 4.603 3.960 -0.003 0.000 0.317 34 G HA3 0.644 4.603 3.960 -0.003 0.000 0.317 34 G C -0.908 174.231 174.900 0.398 0.000 1.210 34 G CA -0.849 44.561 45.100 0.517 0.000 0.930 34 G HN 0.886 nan 8.290 nan 0.000 0.468 35 L N 3.224 124.650 121.223 0.338 0.000 2.282 35 L HA 0.447 4.785 4.340 -0.003 0.000 0.288 35 L C 0.200 177.258 176.870 0.313 0.000 1.033 35 L CA -1.088 53.890 54.840 0.229 0.000 0.807 35 L CB 1.615 43.733 42.059 0.098 0.000 1.209 35 L HN 0.557 nan 8.230 nan 0.000 0.423 36 H N 2.330 121.504 119.070 0.175 0.000 2.492 36 H HA 0.799 5.353 4.556 -0.003 0.000 0.345 36 H C -0.830 174.544 175.328 0.076 0.000 1.136 36 H CA -0.162 55.979 56.048 0.154 0.000 1.202 36 H CB 2.212 32.039 29.762 0.110 0.000 1.524 36 H HN 0.725 nan 8.280 nan 0.000 0.506 37 G N 1.111 109.393 108.800 -0.863 0.000 2.554 37 G HA2 0.178 4.136 3.960 -0.003 0.000 0.306 37 G HA3 0.178 4.136 3.960 -0.003 0.000 0.306 37 G C 0.144 174.715 174.900 -0.548 0.000 1.320 37 G CA 0.006 44.709 45.100 -0.661 0.000 0.800 37 G HN 0.569 nan 8.290 nan 0.000 0.481 38 T N -3.696 110.709 114.554 -0.248 0.000 2.990 38 T HA 0.400 4.748 4.350 -0.003 0.000 0.250 38 T C 1.304 175.958 174.700 -0.076 0.000 1.041 38 T CA 1.155 63.184 62.100 -0.117 0.000 1.010 38 T CB 0.126 68.966 68.868 -0.047 0.000 1.003 38 T HN 1.048 nan 8.240 nan 0.000 0.499 39 R N 1.374 121.826 120.500 -0.081 0.000 2.408 39 R HA 0.742 5.081 4.340 -0.003 0.000 0.308 39 R C 1.335 177.600 176.300 -0.058 0.000 1.210 39 R CA 0.428 56.494 56.100 -0.056 0.000 1.115 39 R CB -1.452 28.820 30.300 -0.047 0.000 1.127 39 R HN 0.652 nan 8.270 nan 0.000 0.523 40 E N 1.433 121.604 120.200 -0.047 0.000 2.097 40 E HA -0.294 4.055 4.350 -0.003 0.000 0.196 40 E C 1.531 178.106 176.600 -0.042 0.000 1.000 40 E CA 1.795 58.169 56.400 -0.044 0.000 0.804 40 E CB -0.480 29.202 29.700 -0.030 0.000 0.740 40 E HN 0.913 nan 8.360 nan 0.000 0.454 41 D N 0.047 120.426 120.400 -0.036 0.000 2.117 41 D HA -0.141 4.497 4.640 -0.003 0.000 0.197 41 D C 1.877 178.155 176.300 -0.037 0.000 0.987 41 D CA 1.523 55.503 54.000 -0.033 0.000 0.829 41 D CB -0.303 40.481 40.800 -0.027 0.000 0.961 41 D HN 0.449 nan 8.370 nan 0.000 0.460 42 K N -0.345 120.031 120.400 -0.039 0.000 2.167 42 K HA 0.067 4.385 4.320 -0.003 0.000 0.203 42 K C 2.165 178.738 176.600 -0.046 0.000 1.052 42 K CA 0.258 56.521 56.287 -0.040 0.000 0.956 42 K CB -0.008 32.468 32.500 -0.039 0.000 0.735 42 K HN 0.182 nan 8.250 nan 0.000 0.451 43 L N 0.914 122.106 121.223 -0.052 0.000 1.988 43 L HA -0.199 4.140 4.340 -0.003 0.000 0.207 43 L C 2.342 179.177 176.870 -0.057 0.000 1.071 43 L CA 1.311 56.118 54.840 -0.054 0.000 0.744 43 L CB -0.400 41.623 42.059 -0.060 0.000 0.893 43 L HN 0.030 nan 8.230 nan 0.000 0.433 44 K N 0.071 120.436 120.400 -0.059 0.000 2.113 44 K HA -0.261 4.057 4.320 -0.003 0.000 0.208 44 K C 1.972 178.537 176.600 -0.059 0.000 1.047 44 K CA 1.516 57.765 56.287 -0.063 0.000 0.928 44 K CB -0.245 32.222 32.500 -0.056 0.000 0.716 44 K HN 0.400 nan 8.250 nan 0.000 0.446 45 E N 0.641 120.811 120.200 -0.050 0.000 2.058 45 E HA -0.175 4.174 4.350 -0.003 0.000 0.194 45 E C 2.090 178.658 176.600 -0.053 0.000 0.997 45 E CA 1.070 57.443 56.400 -0.046 0.000 0.801 45 E CB -0.048 29.628 29.700 -0.039 0.000 0.746 45 E HN 0.259 nan 8.360 nan 0.000 0.450 46 I N 0.506 121.043 120.570 -0.056 0.000 2.202 46 I HA -0.240 3.928 4.170 -0.003 0.000 0.242 46 I C 2.519 178.584 176.117 -0.087 0.000 1.091 46 I CA 0.914 62.176 61.300 -0.063 0.000 1.368 46 I CB -0.302 37.665 38.000 -0.055 0.000 1.058 46 I HN 0.112 nan 8.210 nan 0.000 0.410 47 A N 0.793 123.560 122.820 -0.088 0.000 1.978 47 A HA -0.191 4.127 4.320 -0.003 0.000 0.220 47 A C 2.511 180.027 177.584 -0.114 0.000 1.170 47 A CA 1.939 53.909 52.037 -0.112 0.000 0.636 47 A CB -0.779 18.157 19.000 -0.107 0.000 0.810 47 A HN 0.452 nan 8.150 nan 0.000 0.448 48 A N -0.572 122.196 122.820 -0.087 0.000 1.930 48 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 48 A C 1.961 179.503 177.584 -0.070 0.000 1.175 48 A CA 1.736 53.730 52.037 -0.072 0.000 0.627 48 A CB -0.504 18.463 19.000 -0.056 0.000 0.815 48 A HN 0.515 nan 8.150 nan 0.000 0.443 49 D N -0.090 120.267 120.400 -0.072 0.000 2.117 49 D HA -0.107 4.531 4.640 -0.003 0.000 0.197 49 D C 1.923 178.172 176.300 -0.085 0.000 0.987 49 D CA 1.214 55.176 54.000 -0.064 0.000 0.829 49 D CB -0.005 40.761 40.800 -0.057 0.000 0.961 49 D HN 0.458 nan 8.370 nan 0.000 0.460 50 L N -0.790 120.339 121.223 -0.157 0.000 2.084 50 L HA 0.157 4.495 4.340 -0.003 0.000 0.202 50 L C 2.023 178.771 176.870 -0.203 0.000 1.074 50 L CA 0.904 55.569 54.840 -0.292 0.000 0.757 50 L CB -0.380 41.303 42.059 -0.627 0.000 0.918 50 L HN 0.278 nan 8.230 nan 0.000 0.444 51 G N -1.000 107.701 108.800 -0.165 0.000 2.955 51 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.230 51 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.230 51 G C 0.052 174.922 174.900 -0.049 0.000 1.587 51 G CA -0.081 44.978 45.100 -0.068 0.000 1.216 51 G HN 0.390 nan 8.290 nan 0.000 0.527 52 K N 0.601 121.026 120.400 0.042 0.000 2.098 52 K HA 0.604 4.923 4.320 -0.003 0.000 0.244 52 K C 0.781 177.460 176.600 0.132 0.000 1.014 52 K CA 0.669 56.982 56.287 0.042 0.000 0.917 52 K CB -0.398 32.129 32.500 0.045 0.000 1.072 52 K HN 1.467 nan 8.250 nan 0.000 0.477 53 D N -1.317 119.098 120.400 0.025 0.000 2.772 53 D HA -0.123 4.516 4.640 -0.003 0.000 0.233 53 D C -0.786 175.570 176.300 0.093 0.000 1.143 53 D CA 1.178 55.218 54.000 0.067 0.000 0.700 53 D CB -1.930 38.955 40.800 0.142 0.000 1.076 53 D HN 0.373 nan 8.370 nan 0.000 0.430 54 V N 0.342 120.187 119.914 -0.114 0.000 2.588 54 V HA 0.620 4.739 4.120 -0.003 0.000 0.304 54 V C 0.062 175.975 176.094 -0.302 0.000 1.042 54 V CA -0.787 61.471 62.300 -0.070 0.000 0.877 54 V CB 1.861 33.631 31.823 -0.088 0.000 0.996 54 V HN -0.010 nan 8.190 nan 0.000 0.425 55 F N 2.508 122.441 119.950 -0.028 0.000 2.522 55 F HA 0.754 5.280 4.527 -0.003 0.000 0.324 55 F C 0.003 175.593 175.800 -0.350 0.000 1.077 55 F CA -0.997 56.871 58.000 -0.221 0.000 0.944 55 F CB 2.186 41.060 39.000 -0.210 0.000 1.175 55 F HN 0.171 nan 8.300 nan 0.000 0.468 56 V N 2.959 122.641 119.914 -0.387 0.000 2.555 56 V HA 0.522 4.641 4.120 -0.003 0.000 0.302 56 V C -1.014 174.711 176.094 -0.615 0.000 1.038 56 V CA -0.917 61.190 62.300 -0.322 0.000 0.887 56 V CB 1.785 33.504 31.823 -0.174 0.000 0.991 56 V HN 0.534 nan 8.190 nan 0.000 0.434 57 F N 1.492 121.497 119.950 0.091 0.000 2.569 57 F HA 0.582 5.107 4.527 -0.003 0.000 0.312 57 F C 0.311 176.146 175.800 0.059 0.000 1.109 57 F CA -0.507 57.552 58.000 0.097 0.000 0.919 57 F CB 2.352 41.434 39.000 0.138 0.000 1.211 57 F HN 0.301 nan 8.300 nan 0.000 0.446 58 S N 1.676 117.512 115.700 0.227 0.000 2.509 58 S HA 0.934 5.402 4.470 -0.003 0.000 0.297 58 S C -0.810 173.916 174.600 0.210 0.000 1.118 58 S CA -0.585 57.686 58.200 0.117 0.000 1.074 58 S CB 1.693 64.924 63.200 0.051 0.000 1.038 58 S HN 0.846 nan 8.310 nan 0.000 0.498 59 A N 2.686 125.651 122.820 0.242 0.000 2.583 59 A HA 0.546 4.865 4.320 -0.003 0.000 0.298 59 A C -1.314 176.429 177.584 0.266 0.000 1.055 59 A CA -0.818 51.369 52.037 0.251 0.000 0.714 59 A CB 0.909 20.044 19.000 0.224 0.000 1.277 59 A HN 0.599 nan 8.150 nan 0.000 0.406 60 N N 2.543 121.320 118.700 0.127 0.000 2.469 60 N HA 0.243 4.981 4.740 -0.003 0.000 0.239 60 N C 0.454 175.997 175.510 0.054 0.000 1.053 60 N CA -0.484 52.620 53.050 0.088 0.000 0.937 60 N CB 0.267 38.782 38.487 0.046 0.000 1.163 60 N HN 0.613 nan 8.380 nan 0.000 0.509 61 L N 1.844 123.102 121.223 0.057 0.000 2.633 61 L HA -0.070 4.268 4.340 -0.003 0.000 0.235 61 L C 1.783 178.637 176.870 -0.026 0.000 1.163 61 L CA 0.472 55.301 54.840 -0.018 0.000 0.859 61 L CB -0.492 41.542 42.059 -0.042 0.000 0.973 61 L HN 0.521 nan 8.230 nan 0.000 0.451 62 S N -2.733 112.961 115.700 -0.009 0.000 2.548 62 S HA -0.017 4.451 4.470 -0.003 0.000 0.215 62 S C 0.603 175.190 174.600 -0.022 0.000 0.976 62 S CA -0.356 57.831 58.200 -0.021 0.000 0.908 62 S CB 0.044 63.237 63.200 -0.012 0.000 0.781 62 S HN 0.333 nan 8.310 nan 0.000 0.519 63 D N 1.121 121.512 120.400 -0.016 0.000 2.308 63 D HA 0.302 4.940 4.640 -0.003 0.000 0.242 63 D C 0.823 177.108 176.300 -0.024 0.000 1.059 63 D CA -0.573 53.418 54.000 -0.015 0.000 0.830 63 D CB 1.788 42.587 40.800 -0.003 0.000 1.161 63 D HN 0.164 nan 8.370 nan 0.000 0.494 64 R N 3.553 124.036 120.500 -0.027 0.000 2.070 64 R HA -0.102 4.236 4.340 -0.003 0.000 0.233 64 R C 1.650 177.933 176.300 -0.029 0.000 1.137 64 R CA 1.336 57.415 56.100 -0.034 0.000 0.945 64 R CB 0.173 30.454 30.300 -0.031 0.000 0.845 64 R HN 0.354 nan 8.270 nan 0.000 0.430 65 K N -0.169 120.219 120.400 -0.019 0.000 2.113 65 K HA -0.149 4.170 4.320 -0.003 0.000 0.208 65 K C 2.211 178.803 176.600 -0.014 0.000 1.047 65 K CA 1.642 57.921 56.287 -0.014 0.000 0.928 65 K CB -0.216 32.279 32.500 -0.007 0.000 0.716 65 K HN 0.122 nan 8.250 nan 0.000 0.446 66 S N 0.829 116.522 115.700 -0.011 0.000 2.402 66 S HA -0.040 4.429 4.470 -0.003 0.000 0.229 66 S C 1.855 176.440 174.600 -0.025 0.000 1.021 66 S CA 0.651 58.849 58.200 -0.004 0.000 0.974 66 S CB -0.117 63.090 63.200 0.012 0.000 0.800 66 S HN 0.188 nan 8.310 nan 0.000 0.484 67 I N 1.060 121.602 120.570 -0.046 0.000 2.252 67 I HA -0.154 4.014 4.170 -0.003 0.000 0.245 67 I C 2.482 178.552 176.117 -0.078 0.000 1.102 67 I CA 1.130 62.381 61.300 -0.081 0.000 1.385 67 I CB -0.237 37.709 38.000 -0.089 0.000 1.064 67 I HN 0.244 nan 8.210 nan 0.000 0.414 68 K N 0.370 120.737 120.400 -0.054 0.000 2.097 68 K HA -0.243 4.076 4.320 -0.003 0.000 0.205 68 K C 2.134 178.706 176.600 -0.046 0.000 1.050 68 K CA 1.312 57.572 56.287 -0.046 0.000 0.938 68 K CB -0.220 32.263 32.500 -0.029 0.000 0.718 68 K HN 0.354 nan 8.250 nan 0.000 0.442 69 Q N 1.197 120.977 119.800 -0.034 0.000 2.084 69 Q HA -0.193 4.146 4.340 -0.003 0.000 0.202 69 Q C 2.189 178.161 176.000 -0.045 0.000 0.978 69 Q CA 1.229 57.018 55.803 -0.024 0.000 0.844 69 Q CB -0.090 28.647 28.738 -0.001 0.000 0.898 69 Q HN 0.209 nan 8.270 nan 0.000 0.426 70 L N 0.656 121.840 121.223 -0.065 0.000 2.042 70 L HA -0.135 4.203 4.340 -0.003 0.000 0.210 70 L C 2.157 178.902 176.870 -0.208 0.000 1.076 70 L CA 2.387 57.153 54.840 -0.124 0.000 0.749 70 L CB -1.015 40.958 42.059 -0.143 0.000 0.893 70 L HN 0.271 nan 8.230 nan 0.000 0.432 71 A N -0.848 121.877 122.820 -0.159 0.000 1.855 71 A HA -0.211 4.108 4.320 -0.003 0.000 0.215 71 A C 2.329 179.829 177.584 -0.140 0.000 1.191 71 A CA 1.592 53.535 52.037 -0.156 0.000 0.613 71 A CB -0.844 18.093 19.000 -0.104 0.000 0.829 71 A HN 0.576 nan 8.150 nan 0.000 0.442 72 E N 0.132 120.276 120.200 -0.094 0.000 2.058 72 E HA -0.150 4.198 4.350 -0.003 0.000 0.194 72 E C 2.064 178.618 176.600 -0.077 0.000 0.997 72 E CA 1.828 58.188 56.400 -0.066 0.000 0.801 72 E CB -0.172 29.506 29.700 -0.036 0.000 0.746 72 E HN 0.330 nan 8.360 nan 0.000 0.450 73 V N 1.040 120.901 119.914 -0.089 0.000 2.379 73 V HA -0.169 3.949 4.120 -0.003 0.000 0.245 73 V C 2.548 178.554 176.094 -0.146 0.000 1.044 73 V CA 1.597 63.864 62.300 -0.053 0.000 1.036 73 V CB -0.752 31.089 31.823 0.030 0.000 0.664 73 V HN 0.330 nan 8.190 nan 0.000 0.453 74 A N -0.095 122.456 122.820 -0.448 0.000 1.930 74 A HA -0.246 4.073 4.320 -0.003 0.000 0.217 74 A C 2.257 179.637 177.584 -0.339 0.000 1.175 74 A CA 1.877 53.457 52.037 -0.761 0.000 0.627 74 A CB -0.459 17.885 19.000 -1.092 0.000 0.815 74 A HN 0.630 nan 8.150 nan 0.000 0.443 75 E N -0.270 119.793 120.200 -0.228 0.000 2.077 75 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 75 E C 2.253 178.797 176.600 -0.094 0.000 0.989 75 E CA 1.320 57.639 56.400 -0.134 0.000 0.800 75 E CB -0.145 29.499 29.700 -0.093 0.000 0.746 75 E HN 0.597 nan 8.360 nan 0.000 0.452 76 R N 0.304 120.761 120.500 -0.072 0.000 2.062 76 R HA -0.114 4.224 4.340 -0.003 0.000 0.229 76 R C 2.094 178.376 176.300 -0.030 0.000 1.128 76 R CA 1.729 57.810 56.100 -0.032 0.000 0.960 76 R CB -0.025 30.271 30.300 -0.006 0.000 0.855 76 R HN 0.215 nan 8.270 nan 0.000 0.432 77 E N -0.148 120.032 120.200 -0.034 0.000 2.152 77 E HA -0.137 4.211 4.350 -0.003 0.000 0.192 77 E C 1.887 178.316 176.600 -0.285 0.000 0.983 77 E CA 1.159 57.537 56.400 -0.036 0.000 0.818 77 E CB 0.069 29.831 29.700 0.104 0.000 0.758 77 E HN 0.429 nan 8.360 nan 0.000 0.467 78 M N -0.016 119.352 119.600 -0.387 0.000 2.541 78 M HA 0.015 4.494 4.480 -0.003 0.000 0.252 78 M C -0.455 175.769 176.300 -0.127 0.000 1.125 78 M CA 0.495 55.534 55.300 -0.435 0.000 1.091 78 M CB 0.218 32.603 32.600 -0.358 0.000 1.420 78 M HN -0.091 nan 8.290 nan 0.000 0.486 79 E N 1.120 121.274 120.200 -0.077 0.000 2.260 79 E HA -0.086 4.262 4.350 -0.003 0.000 0.204 79 E C 0.031 176.626 176.600 -0.008 0.000 1.319 79 E CA 0.325 56.714 56.400 -0.018 0.000 0.679 79 E CB -2.069 27.642 29.700 0.018 0.000 1.158 79 E HN 0.743 nan 8.360 nan 0.000 0.376 80 G N 0.485 109.271 108.800 -0.022 0.000 3.322 80 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.686 80 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.686 80 G C -0.284 174.616 174.900 -0.000 0.000 1.015 80 G CA -0.428 44.670 45.100 -0.004 0.000 0.826 80 G HN 0.288 nan 8.290 nan 0.000 0.538 81 I N 2.631 123.195 120.570 -0.011 0.000 2.336 81 I HA 0.293 4.462 4.170 -0.003 0.000 0.292 81 I C 0.560 176.684 176.117 0.011 0.000 0.991 81 I CA -0.861 60.435 61.300 -0.006 0.000 1.227 81 I CB 1.441 39.415 38.000 -0.043 0.000 1.366 81 I HN 0.556 nan 8.210 nan 0.000 0.466 82 D N 5.885 126.309 120.400 0.040 0.000 2.323 82 D HA 0.238 4.876 4.640 -0.003 0.000 0.218 82 D C 0.369 176.623 176.300 -0.077 0.000 0.973 82 D CA 1.207 55.223 54.000 0.028 0.000 0.890 82 D CB 0.951 41.871 40.800 0.201 0.000 1.011 82 D HN 0.310 nan 8.370 nan 0.000 0.499 83 I N 1.541 122.111 120.570 -0.000 0.000 2.447 83 I HA 0.229 4.397 4.170 -0.003 0.000 0.287 83 I C -1.159 175.003 176.117 0.074 0.000 1.023 83 I CA -0.893 60.422 61.300 0.025 0.000 1.083 83 I CB 2.691 40.738 38.000 0.078 0.000 1.245 83 I HN -0.205 nan 8.210 nan 0.000 0.434 84 L N 8.157 129.403 121.223 0.038 0.000 2.313 84 L HA 0.628 4.966 4.340 -0.003 0.000 0.283 84 L C -0.951 175.946 176.870 0.045 0.000 1.013 84 L CA -0.395 54.462 54.840 0.030 0.000 0.816 84 L CB 1.757 43.806 42.059 -0.017 0.000 1.236 84 L HN 0.341 nan 8.230 nan 0.000 0.419 85 V N 5.373 125.311 119.914 0.039 0.000 2.304 85 V HA 0.417 4.535 4.120 -0.003 0.000 0.278 85 V C -0.288 175.791 176.094 -0.024 0.000 1.018 85 V CA -0.738 61.565 62.300 0.005 0.000 0.814 85 V CB 0.964 32.756 31.823 -0.052 0.000 1.021 85 V HN 0.708 nan 8.190 nan 0.000 0.440 86 N N 4.029 122.713 118.700 -0.025 0.000 2.415 86 N HA 0.129 4.867 4.740 -0.003 0.000 0.250 86 N C 0.589 176.076 175.510 -0.038 0.000 1.127 86 N CA 0.142 53.169 53.050 -0.040 0.000 0.945 86 N CB 0.987 39.449 38.487 -0.042 0.000 1.196 86 N HN 0.729 nan 8.380 nan 0.000 0.499 87 N N 0.917 119.597 118.700 -0.033 0.000 2.145 87 N HA 0.097 4.835 4.740 -0.003 0.000 0.219 87 N C -0.303 175.200 175.510 -0.012 0.000 1.266 87 N CA -0.309 52.722 53.050 -0.031 0.000 0.902 87 N CB 0.547 39.007 38.487 -0.044 0.000 1.078 87 N HN 0.431 nan 8.380 nan 0.000 0.513 88 A N -0.295 122.527 122.820 0.003 0.000 2.425 88 A HA 0.639 4.957 4.320 -0.003 0.000 0.249 88 A C 0.799 178.385 177.584 0.003 0.000 1.084 88 A CA 0.518 52.570 52.037 0.025 0.000 0.781 88 A CB 0.104 19.140 19.000 0.060 0.000 1.019 88 A HN 0.412 nan 8.150 nan 0.000 0.490 89 G N 0.221 109.030 108.800 0.015 0.000 2.827 89 G HA2 0.518 4.476 3.960 -0.003 0.000 0.202 89 G HA3 0.518 4.476 3.960 -0.003 0.000 0.202 89 G C -0.484 174.440 174.900 0.041 0.000 1.185 89 G CA -0.541 44.572 45.100 0.021 0.000 0.920 89 G HN 0.687 nan 8.290 nan 0.000 0.550 102 Q N 1.013 120.857 119.800 0.072 0.000 2.077 102 Q HA -0.182 4.157 4.340 -0.003 0.000 0.206 102 Q C 1.316 177.351 176.000 0.057 0.000 0.989 102 Q CA 1.811 57.647 55.803 0.056 0.000 0.853 102 Q CB 0.012 28.771 28.738 0.035 0.000 0.907 102 Q HN 0.217 nan 8.270 nan 0.000 0.418 103 D N 0.075 120.515 120.400 0.066 0.000 2.097 103 D HA -0.181 4.457 4.640 -0.003 0.000 0.195 103 D C 1.410 177.726 176.300 0.026 0.000 0.989 103 D CA 0.878 54.902 54.000 0.039 0.000 0.827 103 D CB -0.295 40.540 40.800 0.059 0.000 0.966 103 D HN 0.380 nan 8.370 nan 0.000 0.456 104 W N 1.635 122.888 121.300 -0.078 0.000 2.333 104 W HA -0.206 4.452 4.660 -0.003 0.000 0.316 104 W C 1.402 177.865 176.519 -0.094 0.000 1.215 104 W CA 1.729 59.019 57.345 -0.092 0.000 1.278 104 W CB -0.495 28.928 29.460 -0.062 0.000 1.154 104 W HN -0.039 nan 8.180 nan 0.000 0.486 105 D N 0.582 121.080 120.400 0.164 0.000 2.123 105 D HA -0.202 4.437 4.640 -0.003 0.000 0.196 105 D C 1.642 177.888 176.300 -0.090 0.000 0.992 105 D CA 1.961 55.990 54.000 0.047 0.000 0.833 105 D CB -0.776 40.080 40.800 0.094 0.000 0.954 105 D HN 0.151 nan 8.370 nan 0.000 0.455 106 D N -0.042 120.309 120.400 -0.081 0.000 2.097 106 D HA -0.090 4.549 4.640 -0.003 0.000 0.195 106 D C 2.326 178.518 176.300 -0.180 0.000 0.989 106 D CA 0.459 54.399 54.000 -0.101 0.000 0.827 106 D CB -0.323 40.440 40.800 -0.062 0.000 0.966 106 D HN 0.075 nan 8.370 nan 0.000 0.456 107 V N 1.428 121.170 119.914 -0.286 0.000 2.343 107 V HA -0.191 3.927 4.120 -0.003 0.000 0.247 107 V C 2.559 178.412 176.094 -0.401 0.000 1.051 107 V CA 0.963 63.013 62.300 -0.416 0.000 1.036 107 V CB -0.292 31.118 31.823 -0.690 0.000 0.654 107 V HN 0.226 nan 8.190 nan 0.000 0.451 108 L N 0.054 120.988 121.223 -0.480 0.000 2.046 108 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 108 L C 2.754 179.472 176.870 -0.253 0.000 1.077 108 L CA 2.404 56.992 54.840 -0.421 0.000 0.747 108 L CB -1.705 40.050 42.059 -0.507 0.000 0.896 108 L HN 0.403 nan 8.230 nan 0.000 0.432 109 A N 0.052 122.754 122.820 -0.198 0.000 1.877 109 A HA -0.174 4.144 4.320 -0.003 0.000 0.216 109 A C 2.294 179.800 177.584 -0.130 0.000 1.186 109 A CA 2.447 54.402 52.037 -0.136 0.000 0.620 109 A CB -0.776 18.167 19.000 -0.095 0.000 0.822 109 A HN 0.346 nan 8.150 nan 0.000 0.443 110 V N -2.800 117.037 119.914 -0.130 0.000 2.599 110 V HA 0.027 4.146 4.120 -0.003 0.000 0.245 110 V C 1.499 177.532 176.094 -0.101 0.000 1.046 110 V CA 2.024 64.266 62.300 -0.095 0.000 1.065 110 V CB -0.812 30.975 31.823 -0.060 0.000 0.703 110 V HN 0.375 nan 8.190 nan 0.000 0.464 111 N N -0.244 118.377 118.700 -0.131 0.000 2.373 111 N HA 0.194 4.932 4.740 -0.003 0.000 0.181 111 N C 1.068 176.498 175.510 -0.134 0.000 1.082 111 N CA 1.233 54.216 53.050 -0.111 0.000 0.885 111 N CB 1.103 39.527 38.487 -0.104 0.000 0.977 111 N HN 0.572 nan 8.380 nan 0.000 0.462 112 L N -1.390 119.730 121.223 -0.172 0.000 2.769 112 L HA 0.263 4.601 4.340 -0.003 0.000 0.175 112 L C 1.642 178.368 176.870 -0.239 0.000 1.099 112 L CA 1.085 55.808 54.840 -0.196 0.000 0.876 112 L CB -0.613 41.328 42.059 -0.197 0.000 1.498 112 L HN -0.167 nan 8.230 nan 0.000 0.499 113 T N 0.791 115.219 114.554 -0.209 0.000 2.788 113 T HA -0.075 4.273 4.350 -0.003 0.000 0.268 113 T C 1.823 176.404 174.700 -0.198 0.000 1.044 113 T CA 1.511 63.487 62.100 -0.206 0.000 1.139 113 T CB -0.474 68.304 68.868 -0.150 0.000 0.867 113 T HN 0.465 nan 8.240 nan 0.000 0.454 114 A N 1.607 124.329 122.820 -0.163 0.000 1.883 114 A HA 0.092 4.411 4.320 -0.003 0.000 0.217 114 A C 2.676 180.161 177.584 -0.165 0.000 1.186 114 A CA 1.942 53.893 52.037 -0.144 0.000 0.624 114 A CB -1.211 17.720 19.000 -0.115 0.000 0.822 114 A HN 0.509 nan 8.150 nan 0.000 0.444 115 A N 0.267 122.979 122.820 -0.180 0.000 1.908 115 A HA -0.141 4.177 4.320 -0.003 0.000 0.218 115 A C 2.546 179.983 177.584 -0.245 0.000 1.181 115 A CA 2.644 54.574 52.037 -0.177 0.000 0.627 115 A CB -1.011 17.899 19.000 -0.151 0.000 0.818 115 A HN 1.064 nan 8.150 nan 0.000 0.445 116 S N -1.156 114.284 115.700 -0.433 0.000 2.406 116 S HA -0.114 4.355 4.470 -0.003 0.000 0.228 116 S C 1.841 176.276 174.600 -0.274 0.000 1.020 116 S CA 1.724 59.533 58.200 -0.651 0.000 0.965 116 S CB -1.062 61.437 63.200 -1.169 0.000 0.798 116 S HN 0.497 nan 8.310 nan 0.000 0.488 117 T N 3.014 117.443 114.554 -0.207 0.000 2.674 117 T HA 0.021 4.369 4.350 -0.003 0.000 0.265 117 T C 1.695 176.337 174.700 -0.096 0.000 1.039 117 T CA 1.423 63.450 62.100 -0.122 0.000 1.150 117 T CB -0.618 68.184 68.868 -0.110 0.000 0.864 117 T HN 0.303 nan 8.240 nan 0.000 0.427 118 L N 1.192 122.347 121.223 -0.113 0.000 2.056 118 L HA -0.031 4.308 4.340 -0.003 0.000 0.207 118 L C 2.461 179.284 176.870 -0.079 0.000 1.078 118 L CA 1.831 56.608 54.840 -0.105 0.000 0.749 118 L CB -1.361 40.619 42.059 -0.131 0.000 0.901 118 L HN 0.188 nan 8.230 nan 0.000 0.433 119 T N -0.170 114.350 114.554 -0.057 0.000 2.684 119 T HA -0.199 4.149 4.350 -0.003 0.000 0.267 119 T C 1.974 176.660 174.700 -0.023 0.000 1.036 119 T CA 1.712 63.808 62.100 -0.006 0.000 1.148 119 T CB -0.243 68.691 68.868 0.110 0.000 0.863 119 T HN 0.365 nan 8.240 nan 0.000 0.436 120 R N 0.682 121.174 120.500 -0.013 0.000 2.189 120 R HA -0.005 4.333 4.340 -0.003 0.000 0.223 120 R C 2.404 178.649 176.300 -0.092 0.000 1.092 120 R CA 0.711 56.777 56.100 -0.057 0.000 0.989 120 R CB -0.069 30.232 30.300 0.001 0.000 0.876 120 R HN 0.404 nan 8.270 nan 0.000 0.457 121 E N 0.719 120.891 120.200 -0.047 0.000 2.107 121 E HA -0.103 4.245 4.350 -0.003 0.000 0.191 121 E C 1.920 178.506 176.600 -0.023 0.000 0.982 121 E CA 0.985 57.377 56.400 -0.013 0.000 0.809 121 E CB 0.078 29.759 29.700 -0.032 0.000 0.756 121 E HN 0.349 nan 8.360 nan 0.000 0.459 122 L N 0.884 122.068 121.223 -0.065 0.000 2.554 122 L HA 0.146 4.485 4.340 -0.003 0.000 0.225 122 L C 2.366 179.188 176.870 -0.080 0.000 1.104 122 L CA 0.014 54.817 54.840 -0.062 0.000 0.866 122 L CB -0.261 41.756 42.059 -0.070 0.000 1.047 122 L HN 0.095 nan 8.230 nan 0.000 0.468 123 I N -3.352 117.130 120.570 -0.147 0.000 2.493 123 I HA -0.216 3.952 4.170 -0.003 0.000 0.254 123 I C 2.162 178.185 176.117 -0.158 0.000 1.160 123 I CA 1.367 62.562 61.300 -0.174 0.000 1.445 123 I CB -0.627 37.242 38.000 -0.217 0.000 1.086 123 I HN 0.207 nan 8.210 nan 0.000 0.433 124 H N 1.254 120.313 119.070 -0.018 0.000 2.321 124 H HA -0.082 4.472 4.556 -0.002 0.000 0.300 124 H C 2.588 177.909 175.328 -0.012 0.000 1.087 124 H CA 1.884 57.923 56.048 -0.014 0.000 1.319 124 H CB 0.003 29.758 29.762 -0.012 0.000 1.379 124 H HN 0.305 nan 8.280 nan 0.000 0.501 125 S N 0.232 115.993 115.700 0.101 0.000 2.368 125 S HA -0.169 4.299 4.470 -0.003 0.000 0.225 125 S C 2.094 176.716 174.600 0.036 0.000 1.030 125 S CA 1.205 59.438 58.200 0.055 0.000 0.999 125 S CB -0.139 63.079 63.200 0.031 0.000 0.844 125 S HN 0.325 nan 8.310 nan 0.000 0.459 126 M N 0.410 120.014 119.600 0.006 0.000 2.159 126 M HA -0.071 4.407 4.480 -0.003 0.000 0.263 126 M C 2.195 178.498 176.300 0.005 0.000 1.063 126 M CA 1.397 56.689 55.300 -0.013 0.000 1.110 126 M CB -0.474 32.082 32.600 -0.074 0.000 1.374 126 M HN 0.309 nan 8.290 nan 0.000 0.411 127 M N -1.031 118.574 119.600 0.009 0.000 2.175 127 M HA -0.162 4.316 4.480 -0.003 0.000 0.264 127 M C 2.288 178.612 176.300 0.040 0.000 1.063 127 M CA 1.439 56.753 55.300 0.022 0.000 1.119 127 M CB -0.385 32.237 32.600 0.037 0.000 1.377 127 M HN 0.188 nan 8.290 nan 0.000 0.415 128 R N 0.509 121.039 120.500 0.050 0.000 2.081 128 R HA -0.111 4.228 4.340 -0.003 0.000 0.235 128 R C 1.919 178.246 176.300 0.044 0.000 1.131 128 R CA 1.503 57.629 56.100 0.043 0.000 0.960 128 R CB 0.026 30.351 30.300 0.041 0.000 0.856 128 R HN 0.309 nan 8.270 nan 0.000 0.436 129 R N -0.105 120.428 120.500 0.056 0.000 2.299 129 R HA 0.119 4.458 4.340 -0.003 0.000 0.197 129 R C 0.095 176.452 176.300 0.095 0.000 0.971 129 R CA 0.078 56.222 56.100 0.075 0.000 1.030 129 R CB 0.138 30.499 30.300 0.101 0.000 0.932 129 R HN 0.169 nan 8.270 nan 0.000 0.477 130 R N 0.093 120.640 120.500 0.079 0.000 3.264 130 R HA -0.242 4.096 4.340 -0.003 0.000 0.251 130 R C -1.453 174.946 176.300 0.165 0.000 0.971 130 R CA 0.834 56.984 56.100 0.083 0.000 0.658 130 R CB -1.647 28.692 30.300 0.066 0.000 1.095 130 R HN 0.310 nan 8.270 nan 0.000 0.443 131 Y N -1.402 118.894 120.300 -0.005 0.000 2.357 131 Y HA 0.498 5.046 4.550 -0.003 0.000 0.319 131 Y C -0.425 175.467 175.900 -0.012 0.000 1.225 131 Y CA 0.094 58.189 58.100 -0.008 0.000 1.095 131 Y CB 1.549 40.004 38.460 -0.009 0.000 1.302 131 Y HN 0.246 nan 8.280 nan 0.000 0.429 132 G N 4.736 113.031 108.800 -0.842 0.000 2.466 132 G HA2 0.604 4.563 3.960 -0.003 0.000 0.291 132 G HA3 0.604 4.563 3.960 -0.003 0.000 0.291 132 G C -2.353 172.238 174.900 -0.515 0.000 1.460 132 G CA -1.270 43.395 45.100 -0.724 0.000 0.791 132 G HN 0.442 nan 8.290 nan 0.000 0.505 133 R N 0.261 120.554 120.500 -0.345 0.000 2.514 133 R HA 0.480 4.818 4.340 -0.003 0.000 0.296 133 R C -1.163 175.077 176.300 -0.101 0.000 1.012 133 R CA -0.778 55.210 56.100 -0.187 0.000 0.897 133 R CB 1.855 32.071 30.300 -0.140 0.000 1.184 133 R HN 0.423 nan 8.270 nan 0.000 0.440 134 I N 5.074 125.600 120.570 -0.074 0.000 2.378 134 I HA 0.495 4.663 4.170 -0.003 0.000 0.291 134 I C 0.120 176.229 176.117 -0.013 0.000 0.992 134 I CA -0.816 60.462 61.300 -0.035 0.000 1.154 134 I CB 1.543 39.522 38.000 -0.035 0.000 1.315 134 I HN 0.510 nan 8.210 nan 0.000 0.448 135 I N 6.409 126.986 120.570 0.011 0.000 2.468 135 I HA 0.309 4.478 4.170 -0.003 0.000 0.285 135 I C -0.435 175.686 176.117 0.007 0.000 1.039 135 I CA -0.481 60.829 61.300 0.016 0.000 1.074 135 I CB 1.646 39.675 38.000 0.049 0.000 1.228 135 I HN 0.399 nan 8.210 nan 0.000 0.436 136 N N 7.436 126.137 118.700 0.002 0.000 2.424 136 N HA 0.438 5.176 4.740 -0.003 0.000 0.271 136 N C -0.776 174.720 175.510 -0.023 0.000 0.985 136 N CA -0.530 52.517 53.050 -0.005 0.000 0.921 136 N CB 2.338 40.835 38.487 0.017 0.000 1.149 136 N HN 0.346 nan 8.380 nan 0.000 0.492 137 I N 2.038 122.588 120.570 -0.033 0.000 2.304 137 I HA 0.114 4.283 4.170 -0.003 0.000 0.291 137 I C 1.460 177.551 176.117 -0.042 0.000 1.018 137 I CA -0.453 60.821 61.300 -0.043 0.000 1.260 137 I CB 0.281 38.251 38.000 -0.050 0.000 1.390 137 I HN 0.411 nan 8.210 nan 0.000 0.475 138 T N 2.749 117.273 114.554 -0.050 0.000 2.816 138 T HA 0.355 4.703 4.350 -0.003 0.000 0.282 138 T C 0.673 175.349 174.700 -0.039 0.000 0.993 138 T CA -0.687 61.389 62.100 -0.040 0.000 0.994 138 T CB 0.985 69.827 68.868 -0.044 0.000 1.025 138 T HN 0.638 nan 8.240 nan 0.000 0.529 139 S N 0.926 116.615 115.700 -0.019 0.000 2.576 139 S HA 0.281 4.749 4.470 -0.003 0.000 0.272 139 S C 0.430 174.986 174.600 -0.074 0.000 1.352 139 S CA -0.885 57.298 58.200 -0.029 0.000 1.021 139 S CB -0.333 62.886 63.200 0.033 0.000 0.887 139 S HN 0.584 nan 8.310 nan 0.000 0.542 150 T N 0.086 114.735 114.554 0.159 0.000 2.821 150 T HA -0.070 4.278 4.350 -0.003 0.000 0.267 150 T C 1.072 175.860 174.700 0.147 0.000 1.046 150 T CA 1.686 63.876 62.100 0.150 0.000 1.139 150 T CB -0.439 68.520 68.868 0.151 0.000 0.871 150 T HN 0.533 nan 8.240 nan 0.000 0.454 151 N N 0.778 119.546 118.700 0.113 0.000 2.120 151 N HA -0.063 4.675 4.740 -0.003 0.000 0.188 151 N C 1.566 176.902 175.510 -0.290 0.000 1.024 151 N CA 1.256 54.230 53.050 -0.126 0.000 0.852 151 N CB -0.608 37.755 38.487 -0.207 0.000 1.003 151 N HN 0.488 nan 8.380 nan 0.000 0.424 152 Y N 0.646 120.900 120.300 -0.078 0.000 2.242 152 Y HA -0.112 4.437 4.550 -0.000 0.000 0.291 152 Y C 2.627 178.481 175.900 -0.076 0.000 1.137 152 Y CA 0.607 58.654 58.100 -0.088 0.000 1.181 152 Y CB -0.602 37.826 38.460 -0.054 0.000 0.989 152 Y HN 0.080 nan 8.280 nan 0.000 0.527 153 C N -0.611 118.752 119.300 0.104 0.000 2.440 153 C HA -0.145 4.314 4.460 -0.003 0.000 0.278 153 C C 3.000 178.002 174.990 0.019 0.000 1.295 153 C CA 0.916 59.971 59.018 0.062 0.000 1.738 153 C CB -1.459 26.326 27.740 0.074 0.000 1.987 153 C HN 0.634 nan 8.230 nan 0.000 0.492 154 A N 0.671 123.483 122.820 -0.014 0.000 1.858 154 A HA 0.047 4.366 4.320 -0.003 0.000 0.216 154 A C 2.382 179.899 177.584 -0.112 0.000 1.190 154 A CA 2.159 54.172 52.037 -0.040 0.000 0.617 154 A CB -1.026 17.938 19.000 -0.059 0.000 0.827 154 A HN 0.557 nan 8.150 nan 0.000 0.443 155 A N -0.134 122.558 122.820 -0.213 0.000 1.902 155 A HA -0.174 4.145 4.320 -0.003 0.000 0.217 155 A C 2.148 179.673 177.584 -0.098 0.000 1.181 155 A CA 2.105 54.019 52.037 -0.204 0.000 0.623 155 A CB -0.503 18.331 19.000 -0.277 0.000 0.818 155 A HN 0.598 nan 8.150 nan 0.000 0.443 156 K N -0.209 120.161 120.400 -0.051 0.000 2.032 156 K HA -0.108 4.210 4.320 -0.003 0.000 0.209 156 K C 2.101 178.700 176.600 -0.003 0.000 1.048 156 K CA 1.461 57.739 56.287 -0.015 0.000 0.927 156 K CB -0.387 32.119 32.500 0.010 0.000 0.712 156 K HN 0.325 nan 8.250 nan 0.000 0.441 157 A N 0.638 123.462 122.820 0.006 0.000 1.969 157 A HA -0.033 4.286 4.320 -0.003 0.000 0.218 157 A C 2.347 179.947 177.584 0.027 0.000 1.169 157 A CA 1.720 53.772 52.037 0.025 0.000 0.635 157 A CB -1.060 17.961 19.000 0.035 0.000 0.810 157 A HN 0.590 nan 8.150 nan 0.000 0.445 158 G N -0.328 108.478 108.800 0.010 0.000 2.408 158 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.217 158 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.217 158 G C 1.438 176.368 174.900 0.050 0.000 1.150 158 G CA 1.122 46.235 45.100 0.021 0.000 0.776 158 G HN 0.453 nan 8.290 nan 0.000 0.542 159 L N 0.827 122.063 121.223 0.021 0.000 2.056 159 L HA 0.145 4.483 4.340 -0.003 0.000 0.207 159 L C 2.622 179.562 176.870 0.117 0.000 1.078 159 L CA 1.217 56.090 54.840 0.055 0.000 0.749 159 L CB -0.407 41.650 42.059 -0.004 0.000 0.901 159 L HN 0.251 nan 8.230 nan 0.000 0.433 160 I N -0.772 119.835 120.570 0.060 0.000 2.252 160 I HA -0.195 3.973 4.170 -0.003 0.000 0.245 160 I C 2.405 178.549 176.117 0.046 0.000 1.102 160 I CA 1.226 62.550 61.300 0.041 0.000 1.385 160 I CB -1.020 36.993 38.000 0.021 0.000 1.064 160 I HN 0.407 nan 8.210 nan 0.000 0.414 161 G N 0.651 109.488 108.800 0.062 0.000 2.402 161 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.216 161 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.216 161 G C 1.600 176.535 174.900 0.059 0.000 1.162 161 G CA 0.354 45.484 45.100 0.050 0.000 0.777 161 G HN 0.337 nan 8.290 nan 0.000 0.539 162 F N 2.423 122.357 119.950 -0.027 0.000 2.095 162 F HA -0.143 4.382 4.527 -0.003 0.000 0.298 162 F C 2.844 178.622 175.800 -0.037 0.000 1.104 162 F CA 2.001 59.981 58.000 -0.033 0.000 1.232 162 F CB -0.347 38.630 39.000 -0.039 0.000 0.987 162 F HN 0.154 nan 8.300 nan 0.000 0.475 163 S N 0.422 116.088 115.700 -0.057 0.000 2.356 163 S HA -0.212 4.257 4.470 -0.003 0.000 0.223 163 S C 1.887 176.369 174.600 -0.197 0.000 1.032 163 S CA 1.656 59.764 58.200 -0.153 0.000 1.005 163 S CB -0.358 62.841 63.200 -0.002 0.000 0.867 163 S HN 0.407 nan 8.310 nan 0.000 0.449 164 K N 1.286 121.614 120.400 -0.121 0.000 2.097 164 K HA 0.013 4.331 4.320 -0.003 0.000 0.206 164 K C 2.380 178.897 176.600 -0.138 0.000 1.049 164 K CA 1.178 57.402 56.287 -0.104 0.000 0.933 164 K CB -0.283 32.184 32.500 -0.056 0.000 0.717 164 K HN 0.335 nan 8.250 nan 0.000 0.442 165 A N 1.296 124.015 122.820 -0.169 0.000 1.872 165 A HA -0.116 4.203 4.320 -0.003 0.000 0.214 165 A C 2.088 179.531 177.584 -0.235 0.000 1.187 165 A CA 0.910 52.846 52.037 -0.168 0.000 0.614 165 A CB -0.509 18.408 19.000 -0.139 0.000 0.826 165 A HN 0.210 nan 8.150 nan 0.000 0.442 166 L N 0.095 121.076 121.223 -0.402 0.000 2.042 166 L HA -0.131 4.207 4.340 -0.003 0.000 0.210 166 L C 2.672 179.394 176.870 -0.247 0.000 1.076 166 L CA 2.220 56.816 54.840 -0.406 0.000 0.749 166 L CB -0.850 40.803 42.059 -0.677 0.000 0.893 166 L HN 0.368 nan 8.230 nan 0.000 0.432 167 A N -1.206 121.486 122.820 -0.214 0.000 1.917 167 A HA -0.269 4.050 4.320 -0.003 0.000 0.219 167 A C 2.162 179.674 177.584 -0.121 0.000 1.182 167 A CA 1.897 53.846 52.037 -0.147 0.000 0.633 167 A CB -0.583 18.342 19.000 -0.124 0.000 0.819 167 A HN 0.624 nan 8.150 nan 0.000 0.448 168 Q N -0.776 118.954 119.800 -0.116 0.000 2.119 168 Q HA -0.167 4.172 4.340 -0.003 0.000 0.201 168 Q C 1.965 177.916 176.000 -0.080 0.000 0.972 168 Q CA 1.590 57.340 55.803 -0.089 0.000 0.847 168 Q CB -0.361 28.330 28.738 -0.078 0.000 0.903 168 Q HN 0.892 nan 8.270 nan 0.000 0.433 169 E N 0.574 120.716 120.200 -0.096 0.000 2.077 169 E HA -0.135 4.214 4.350 -0.003 0.000 0.193 169 E C 1.670 178.229 176.600 -0.067 0.000 0.989 169 E CA 1.101 57.453 56.400 -0.080 0.000 0.800 169 E CB 0.095 29.736 29.700 -0.100 0.000 0.746 169 E HN 0.478 nan 8.360 nan 0.000 0.452 170 I N -3.792 116.729 120.570 -0.081 0.000 4.025 170 I HA 0.420 4.588 4.170 -0.003 0.000 0.336 170 I C 1.777 177.860 176.117 -0.056 0.000 1.390 170 I CA 0.051 61.312 61.300 -0.066 0.000 1.099 170 I CB 0.668 38.619 38.000 -0.083 0.000 1.049 170 I HN -0.077 nan 8.210 nan 0.000 0.394 171 A N 2.307 125.092 122.820 -0.058 0.000 1.917 171 A HA -0.237 4.082 4.320 -0.003 0.000 0.219 171 A C 2.507 180.078 177.584 -0.021 0.000 1.182 171 A CA 2.452 54.460 52.037 -0.049 0.000 0.633 171 A CB -0.901 18.063 19.000 -0.060 0.000 0.819 171 A HN 0.684 nan 8.150 nan 0.000 0.448 172 S N -1.195 114.497 115.700 -0.015 0.000 2.555 172 S HA -0.004 4.465 4.470 -0.003 0.000 0.230 172 S C 1.432 176.038 174.600 0.010 0.000 0.978 172 S CA 0.493 58.695 58.200 0.004 0.000 0.934 172 S CB -0.203 62.998 63.200 0.002 0.000 0.766 172 S HN 0.504 nan 8.310 nan 0.000 0.533 173 R N 1.369 121.869 120.500 0.001 0.000 2.388 173 R HA 0.234 4.572 4.340 -0.003 0.000 0.247 173 R C -0.230 176.081 176.300 0.018 0.000 0.931 173 R CA -0.025 56.081 56.100 0.010 0.000 1.082 173 R CB -0.516 29.782 30.300 -0.002 0.000 1.135 173 R HN 0.397 nan 8.270 nan 0.000 0.525 174 N N 0.781 119.494 118.700 0.023 0.000 2.725 174 N HA -0.197 4.542 4.740 -0.003 0.000 0.249 174 N C -0.600 174.906 175.510 -0.005 0.000 1.103 174 N CA 0.976 54.051 53.050 0.043 0.000 0.707 174 N CB -1.543 37.002 38.487 0.096 0.000 1.043 174 N HN 0.330 nan 8.380 nan 0.000 0.553 175 I N 0.644 121.183 120.570 -0.051 0.000 2.378 175 I HA 0.230 4.399 4.170 -0.003 0.000 0.291 175 I C 0.929 176.987 176.117 -0.099 0.000 0.992 175 I CA -0.619 60.613 61.300 -0.113 0.000 1.154 175 I CB 1.727 39.659 38.000 -0.114 0.000 1.315 175 I HN 0.036 nan 8.210 nan 0.000 0.448 176 T N 3.233 117.720 114.554 -0.112 0.000 2.929 176 T HA 0.743 5.091 4.350 -0.003 0.000 0.284 176 T C -0.462 174.180 174.700 -0.096 0.000 1.014 176 T CA -0.683 61.362 62.100 -0.093 0.000 1.051 176 T CB 1.827 70.649 68.868 -0.078 0.000 1.028 176 T HN 0.247 nan 8.240 nan 0.000 0.485 177 V N 3.425 123.286 119.914 -0.089 0.000 2.524 177 V HA 0.575 4.694 4.120 -0.003 0.000 0.297 177 V C -0.785 175.269 176.094 -0.066 0.000 1.035 177 V CA -0.902 61.349 62.300 -0.082 0.000 0.867 177 V CB 1.310 33.065 31.823 -0.114 0.000 1.004 177 V HN 0.973 nan 8.190 nan 0.000 0.426 178 N N 1.983 120.656 118.700 -0.044 0.000 2.416 178 N HA 0.663 5.402 4.740 -0.003 0.000 0.276 178 N C -1.391 174.105 175.510 -0.025 0.000 1.261 178 N CA -0.309 52.721 53.050 -0.035 0.000 0.790 178 N CB 2.404 40.874 38.487 -0.029 0.000 1.554 178 N HN 0.589 nan 8.380 nan 0.000 0.481 179 C N 0.702 119.981 119.300 -0.035 0.000 2.667 179 C HA 0.671 5.129 4.460 -0.003 0.000 0.323 179 C C 0.086 175.034 174.990 -0.071 0.000 1.214 179 C CA -0.616 58.373 59.018 -0.047 0.000 1.721 179 C CB 0.929 28.633 27.740 -0.059 0.000 2.275 179 C HN 0.558 nan 8.230 nan 0.000 0.491 180 I N 1.992 122.519 120.570 -0.073 0.000 2.436 180 I HA 0.521 4.690 4.170 -0.003 0.000 0.289 180 I C 0.070 176.116 176.117 -0.119 0.000 1.010 180 I CA -0.167 61.080 61.300 -0.088 0.000 1.098 180 I CB 1.450 39.426 38.000 -0.040 0.000 1.266 180 I HN 0.769 nan 8.210 nan 0.000 0.434 181 A N 8.401 131.111 122.820 -0.183 0.000 2.394 181 A HA 0.713 5.032 4.320 -0.003 0.000 0.333 181 A C -2.654 174.877 177.584 -0.090 0.000 1.397 181 A CA -1.516 50.425 52.037 -0.160 0.000 0.884 181 A CB -0.063 18.773 19.000 -0.272 0.000 1.147 181 A HN 0.303 nan 8.150 nan 0.000 0.505 182 P HA 0.362 nan 4.420 nan 0.000 0.278 182 P C 0.815 178.052 177.300 -0.106 0.000 1.238 182 P CA 0.087 63.147 63.100 -0.067 0.000 0.794 182 P CB 1.424 33.086 31.700 -0.065 0.000 0.955 183 G N 1.161 109.902 108.800 -0.098 0.000 2.783 183 G HA2 0.257 4.215 3.960 -0.003 0.000 0.182 183 G HA3 0.257 4.215 3.960 -0.003 0.000 0.182 183 G C -0.807 173.947 174.900 -0.243 0.000 1.516 183 G CA -0.463 44.515 45.100 -0.203 0.000 1.079 183 G HN 0.317 nan 8.290 nan 0.000 0.573 184 F N 0.979 120.927 119.950 -0.004 0.000 2.466 184 F HA 0.364 4.892 4.527 0.002 0.000 0.363 184 F C 0.410 176.201 175.800 -0.014 0.000 1.109 184 F CA -0.212 57.780 58.000 -0.014 0.000 1.161 184 F CB 0.636 39.629 39.000 -0.012 0.000 1.117 184 F HN -0.149 nan 8.300 nan 0.000 0.539 185 I N 3.715 124.362 120.570 0.128 0.000 2.441 185 I HA 0.275 4.443 4.170 -0.003 0.000 0.295 185 I C 0.370 176.521 176.117 0.055 0.000 0.994 185 I CA -1.085 60.254 61.300 0.064 0.000 1.144 185 I CB 1.724 39.731 38.000 0.011 0.000 1.314 185 I HN 0.498 nan 8.210 nan 0.000 0.445 205 I N 0.836 121.445 120.570 0.065 0.000 2.359 205 I HA 0.360 4.529 4.170 -0.003 0.000 0.284 205 I C -1.438 174.708 176.117 0.049 0.000 1.018 205 I CA -1.674 59.678 61.300 0.087 0.000 1.173 205 I CB 1.538 39.604 38.000 0.111 0.000 1.326 205 I HN 0.009 nan 8.210 nan 0.000 0.462 206 P HA -0.184 nan 4.420 nan 0.000 0.218 206 P C 1.653 178.968 177.300 0.025 0.000 1.146 206 P CA 1.391 64.507 63.100 0.028 0.000 0.813 206 P CB 0.216 31.931 31.700 0.024 0.000 0.778 207 M N -1.199 118.420 119.600 0.031 0.000 2.476 207 M HA -0.028 4.450 4.480 -0.003 0.000 0.262 207 M C 0.016 176.331 176.300 0.024 0.000 1.079 207 M CA 1.158 56.475 55.300 0.028 0.000 1.104 207 M CB -0.299 32.322 32.600 0.035 0.000 1.409 207 M HN -0.278 nan 8.290 nan 0.000 0.467 208 K N 1.605 122.019 120.400 0.023 0.000 3.129 208 K HA -0.194 4.125 4.320 -0.003 0.000 0.273 208 K C -0.675 175.932 176.600 0.011 0.000 1.123 208 K CA 1.159 57.453 56.287 0.012 0.000 0.800 208 K CB -2.094 30.410 32.500 0.006 0.000 1.238 208 K HN 0.746 nan 8.250 nan 0.000 0.492 209 R N -1.901 118.612 120.500 0.023 0.000 2.692 209 R HA 0.571 4.909 4.340 -0.003 0.000 0.269 209 R C -0.380 175.946 176.300 0.043 0.000 1.030 209 R CA -1.130 54.984 56.100 0.023 0.000 0.882 209 R CB 0.933 31.247 30.300 0.024 0.000 1.250 209 R HN -0.062 nan 8.270 nan 0.000 0.465 210 M N 1.121 120.745 119.600 0.040 0.000 2.283 210 M HA 0.363 4.841 4.480 -0.003 0.000 0.314 210 M C 0.752 177.089 176.300 0.062 0.000 1.153 210 M CA -0.375 54.967 55.300 0.070 0.000 1.084 210 M CB 1.452 34.087 32.600 0.057 0.000 1.468 210 M HN 0.905 nan 8.290 nan 0.000 0.474 211 G N 1.080 109.923 108.800 0.071 0.000 2.528 211 G HA2 0.681 4.639 3.960 -0.003 0.000 0.289 211 G HA3 0.681 4.639 3.960 -0.003 0.000 0.289 211 G C -0.615 174.302 174.900 0.029 0.000 1.192 211 G CA -0.826 44.302 45.100 0.048 0.000 0.921 211 G HN 0.781 nan 8.290 nan 0.000 0.512 212 I N -1.910 118.668 120.570 0.014 0.000 2.693 212 I HA 0.639 4.808 4.170 -0.003 0.000 0.303 212 I C 1.302 177.390 176.117 -0.047 0.000 1.025 212 I CA -0.997 60.297 61.300 -0.011 0.000 1.086 212 I CB 2.017 40.012 38.000 -0.008 0.000 1.268 212 I HN 0.583 nan 8.210 nan 0.000 0.440 213 G N 2.780 111.540 108.800 -0.066 0.000 2.475 213 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.220 213 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.220 213 G C 1.189 175.980 174.900 -0.182 0.000 1.125 213 G CA 1.223 46.263 45.100 -0.101 0.000 0.755 213 G HN 0.951 nan 8.290 nan 0.000 0.565 214 E N 0.416 120.473 120.200 -0.238 0.000 2.204 214 E HA -0.084 4.265 4.350 -0.003 0.000 0.194 214 E C 1.972 178.131 176.600 -0.735 0.000 0.989 214 E CA 1.126 57.219 56.400 -0.511 0.000 0.824 214 E CB -0.346 29.059 29.700 -0.491 0.000 0.756 214 E HN 0.551 nan 8.360 nan 0.000 0.477 215 E N 0.517 120.543 120.200 -0.289 0.000 2.106 215 E HA -0.143 4.205 4.350 -0.003 0.000 0.192 215 E C 2.002 178.580 176.600 -0.037 0.000 0.984 215 E CA 0.858 57.236 56.400 -0.036 0.000 0.806 215 E CB 0.020 29.766 29.700 0.076 0.000 0.750 215 E HN 0.319 nan 8.360 nan 0.000 0.458 216 I N 1.198 121.714 120.570 -0.089 0.000 2.226 216 I HA -0.222 3.946 4.170 -0.003 0.000 0.245 216 I C 2.478 178.546 176.117 -0.081 0.000 1.100 216 I CA 1.146 62.408 61.300 -0.064 0.000 1.374 216 I CB -1.571 36.385 38.000 -0.074 0.000 1.057 216 I HN 0.019 nan 8.210 nan 0.000 0.413 217 A N 0.889 123.592 122.820 -0.195 0.000 1.908 217 A HA -0.214 4.105 4.320 -0.003 0.000 0.218 217 A C 2.136 179.708 177.584 -0.021 0.000 1.181 217 A CA 1.526 53.454 52.037 -0.182 0.000 0.627 217 A CB -0.978 17.838 19.000 -0.307 0.000 0.818 217 A HN 0.292 nan 8.150 nan 0.000 0.445 218 F N 0.241 120.223 119.950 0.053 0.000 2.134 218 F HA -0.086 4.437 4.527 -0.006 0.000 0.299 218 F C 2.807 178.644 175.800 0.061 0.000 1.097 218 F CA 0.496 58.526 58.000 0.050 0.000 1.264 218 F CB -1.098 37.905 39.000 0.005 0.000 1.001 218 F HN 0.262 nan 8.300 nan 0.000 0.479 219 A N -0.362 122.598 122.820 0.232 0.000 1.933 219 A HA -0.164 4.154 4.320 -0.003 0.000 0.218 219 A C 2.251 179.959 177.584 0.207 0.000 1.175 219 A CA 2.220 54.372 52.037 0.191 0.000 0.628 219 A CB -1.309 17.766 19.000 0.124 0.000 0.814 219 A HN 0.372 nan 8.150 nan 0.000 0.444 220 T N -0.452 114.210 114.554 0.180 0.000 2.821 220 T HA -0.081 4.268 4.350 -0.003 0.000 0.267 220 T C 1.853 176.778 174.700 0.375 0.000 1.046 220 T CA 1.373 63.606 62.100 0.221 0.000 1.139 220 T CB -0.371 68.570 68.868 0.122 0.000 0.871 220 T HN 0.153 nan 8.240 nan 0.000 0.454 221 V N 0.855 121.013 119.914 0.408 0.000 2.295 221 V HA -0.186 3.933 4.120 -0.003 0.000 0.246 221 V C 2.067 178.276 176.094 0.190 0.000 1.049 221 V CA 1.661 64.150 62.300 0.315 0.000 1.024 221 V CB -0.768 31.240 31.823 0.309 0.000 0.648 221 V HN 0.483 nan 8.190 nan 0.000 0.447 222 Y N 0.833 121.156 120.300 0.039 0.000 2.053 222 Y HA -0.277 4.272 4.550 -0.002 0.000 0.277 222 Y C 2.224 178.172 175.900 0.080 0.000 1.159 222 Y CA 1.828 59.903 58.100 -0.041 0.000 1.125 222 Y CB -0.610 37.757 38.460 -0.155 0.000 0.969 222 Y HN 0.151 nan 8.280 nan 0.000 0.492 223 L N -0.174 120.954 121.223 -0.158 0.000 2.079 223 L HA -0.233 4.106 4.340 -0.003 0.000 0.210 223 L C 2.732 179.525 176.870 -0.128 0.000 1.081 223 L CA 1.285 55.990 54.840 -0.226 0.000 0.752 223 L CB -1.015 41.021 42.059 -0.039 0.000 0.896 223 L HN 0.381 nan 8.230 nan 0.000 0.433 224 A N -0.270 122.538 122.820 -0.020 0.000 2.066 224 A HA -0.056 4.262 4.320 -0.003 0.000 0.218 224 A C 1.550 179.111 177.584 -0.038 0.000 1.157 224 A CA 0.847 52.864 52.037 -0.034 0.000 0.670 224 A CB -0.470 18.478 19.000 -0.087 0.000 0.804 224 A HN 0.492 nan 8.150 nan 0.000 0.453 225 S N -0.010 115.687 115.700 -0.005 0.000 2.600 225 S HA 0.111 4.579 4.470 -0.003 0.000 0.265 225 S C 0.328 174.965 174.600 0.062 0.000 1.325 225 S CA 0.029 58.271 58.200 0.069 0.000 1.002 225 S CB 0.557 63.906 63.200 0.248 0.000 0.921 225 S HN 0.349 nan 8.310 nan 0.000 0.554 226 D N 1.054 121.497 120.400 0.070 0.000 2.218 226 D HA -0.081 4.558 4.640 -0.003 0.000 0.204 226 D C 1.533 177.860 176.300 0.045 0.000 0.976 226 D CA 1.201 55.238 54.000 0.062 0.000 0.853 226 D CB -0.284 40.524 40.800 0.013 0.000 0.939 226 D HN 0.719 nan 8.370 nan 0.000 0.481 227 E N 0.512 120.744 120.200 0.054 0.000 2.265 227 E HA -0.038 4.311 4.350 -0.003 0.000 0.196 227 E C 1.366 178.034 176.600 0.114 0.000 0.996 227 E CA 0.784 57.235 56.400 0.084 0.000 0.832 227 E CB -0.049 29.721 29.700 0.117 0.000 0.756 227 E HN 0.185 nan 8.360 nan 0.000 0.491 228 A N -0.029 122.785 122.820 -0.010 0.000 2.577 228 A HA 0.513 4.832 4.320 -0.003 0.000 0.280 228 A C 1.731 179.298 177.584 -0.027 0.000 1.331 228 A CA 0.480 52.431 52.037 -0.143 0.000 0.935 228 A CB -0.224 18.406 19.000 -0.617 0.000 1.082 228 A HN 0.207 nan 8.150 nan 0.000 0.525 229 A N -1.040 121.813 122.820 0.055 0.000 2.019 229 A HA -0.109 4.210 4.320 -0.003 0.000 0.219 229 A C 1.606 179.285 177.584 0.160 0.000 1.164 229 A CA 1.337 53.430 52.037 0.094 0.000 0.644 229 A CB -0.464 18.600 19.000 0.107 0.000 0.805 229 A HN 0.620 nan 8.150 nan 0.000 0.449 230 Y N -1.039 119.264 120.300 0.006 0.000 2.468 230 Y HA 0.480 5.028 4.550 -0.003 0.000 0.268 230 Y C 0.299 176.206 175.900 0.012 0.000 1.177 230 Y CA -0.825 57.283 58.100 0.012 0.000 1.265 230 Y CB 0.147 38.623 38.460 0.026 0.000 1.103 230 Y HN 0.205 nan 8.280 nan 0.000 0.522 231 L N 0.854 122.103 121.223 0.044 0.000 2.280 231 L HA 0.538 4.876 4.340 -0.003 0.000 0.287 231 L C -0.580 176.259 176.870 -0.051 0.000 1.023 231 L CA -0.030 54.805 54.840 -0.008 0.000 0.819 231 L CB 1.171 43.250 42.059 0.033 0.000 1.212 231 L HN -0.015 nan 8.230 nan 0.000 0.420 232 T N 2.128 116.635 114.554 -0.077 0.000 2.853 232 T HA 0.539 4.888 4.350 -0.003 0.000 0.311 232 T C 0.317 174.972 174.700 -0.076 0.000 1.307 232 T CA 0.287 62.339 62.100 -0.080 0.000 1.019 232 T CB 1.522 70.333 68.868 -0.096 0.000 1.264 232 T HN 0.944 nan 8.240 nan 0.000 0.497 233 G N 2.322 111.078 108.800 -0.072 0.000 2.160 233 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.251 233 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.251 233 G C -0.146 174.730 174.900 -0.041 0.000 1.008 233 G CA 0.365 45.425 45.100 -0.066 0.000 0.724 233 G HN 0.690 nan 8.290 nan 0.000 0.514 234 Q N -0.297 119.485 119.800 -0.029 0.000 2.297 234 Q HA 0.706 5.044 4.340 -0.003 0.000 0.268 234 Q C -0.272 175.717 176.000 -0.017 0.000 1.045 234 Q CA -0.299 55.500 55.803 -0.006 0.000 0.861 234 Q CB 1.768 30.515 28.738 0.016 0.000 1.344 234 Q HN 0.199 nan 8.270 nan 0.000 0.452 235 T N 1.540 116.084 114.554 -0.017 0.000 2.786 235 T HA 0.514 4.862 4.350 -0.003 0.000 0.283 235 T C -0.003 174.640 174.700 -0.095 0.000 0.992 235 T CA -0.542 61.493 62.100 -0.108 0.000 0.954 235 T CB 0.437 69.189 68.868 -0.194 0.000 0.934 235 T HN 0.241 nan 8.240 nan 0.000 0.440 236 L N 4.325 125.491 121.223 -0.095 0.000 2.260 236 L HA 0.371 4.710 4.340 -0.003 0.000 0.289 236 L C -0.080 176.717 176.870 -0.123 0.000 1.057 236 L CA -0.722 54.103 54.840 -0.025 0.000 0.811 236 L CB 0.069 42.148 42.059 0.033 0.000 1.184 236 L HN 0.671 nan 8.230 nan 0.000 0.429 237 H N 4.371 123.447 119.070 0.011 0.000 2.705 237 H HA 0.372 4.926 4.556 -0.004 0.000 0.291 237 H C -0.151 175.177 175.328 -0.001 0.000 1.085 237 H CA -0.115 55.931 56.048 -0.003 0.000 1.357 237 H CB 0.638 30.395 29.762 -0.008 0.000 1.419 237 H HN 0.434 nan 8.280 nan 0.000 0.462 238 I N 3.699 124.310 120.570 0.067 0.000 2.442 238 I HA 0.129 4.297 4.170 -0.003 0.000 0.279 238 I C 0.012 176.151 176.117 0.037 0.000 1.081 238 I CA -0.380 60.949 61.300 0.048 0.000 1.197 238 I CB 0.171 38.189 38.000 0.030 0.000 1.394 238 I HN 0.710 nan 8.210 nan 0.000 0.488 239 N N 2.872 121.601 118.700 0.048 0.000 2.110 239 N HA 0.113 4.851 4.740 -0.003 0.000 0.230 239 N C 0.762 176.306 175.510 0.057 0.000 1.353 239 N CA 0.182 53.254 53.050 0.037 0.000 0.807 239 N CB 0.731 39.228 38.487 0.017 0.000 1.244 239 N HN 0.539 nan 8.380 nan 0.000 0.504 240 G N -0.271 108.561 108.800 0.054 0.000 2.153 240 G HA2 0.063 4.021 3.960 -0.003 0.000 0.252 240 G HA3 0.063 4.021 3.960 -0.003 0.000 0.252 240 G C 0.910 175.837 174.900 0.046 0.000 0.994 240 G CA 0.617 45.749 45.100 0.053 0.000 0.698 240 G HN 1.533 nan 8.290 nan 0.000 0.521 241 G N -1.420 107.402 108.800 0.037 0.000 2.144 241 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.218 241 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.218 241 G C 0.526 175.439 174.900 0.021 0.000 0.988 241 G CA 0.625 45.740 45.100 0.024 0.000 0.659 241 G HN 1.013 nan 8.290 nan 0.000 0.522 242 M N 0.784 120.403 119.600 0.031 0.000 2.252 242 M HA 0.391 4.870 4.480 -0.003 0.000 0.329 242 M C 1.123 177.420 176.300 -0.005 0.000 1.101 242 M CA 1.129 56.447 55.300 0.030 0.000 1.117 242 M CB 0.575 33.197 32.600 0.036 0.000 1.563 242 M HN 0.554 nan 8.290 nan 0.000 0.445 243 A N 0.000 122.820 122.820 -0.000 0.000 2.254 243 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 243 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 243 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486