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 3aaz_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPLS LPVTPGEPAS IScRSSQSIV HSNGHTYLEW YLQKPGQSPR DATA SEQUENCE LLIYQVSTRF SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYcFQASLVP DATA SEQUENCE LTFGQGTKLE IKRTVAAPSV FIFPPSDEQL KSGTASVVcL LNNFYPREAK DATA SEQUENCE VQWKVDNALQ SGNSQESVTE QDSKDSTYSL SSTLTLSKAD YEKHKVYAcE DATA SEQUENCE VTHQGLSSPV TKSFNRGECA AADYKDDD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.003 54.000 0.004 0.000 0.868 1 D CB 0.000 40.807 40.800 0.011 0.000 0.688 2 I N 2.306 122.879 120.570 0.004 0.000 2.325 2 I HA 0.351 4.520 4.170 -0.002 0.000 0.291 2 I C -0.875 175.256 176.117 0.023 0.000 1.019 2 I CA -0.373 60.934 61.300 0.011 0.000 1.302 2 I CB 0.854 38.856 38.000 0.002 0.000 1.401 2 I HN 0.156 nan 8.210 nan 0.000 0.485 3 V N 8.692 128.628 119.914 0.036 0.000 2.461 3 V HA 0.279 4.398 4.120 -0.002 0.000 0.275 3 V C 0.505 176.637 176.094 0.063 0.000 1.047 3 V CA -0.549 61.782 62.300 0.051 0.000 0.955 3 V CB 1.203 33.056 31.823 0.051 0.000 0.988 3 V HN 0.616 nan 8.190 nan 0.000 0.471 4 M N 4.344 123.989 119.600 0.076 0.000 2.180 4 M HA 0.435 4.914 4.480 -0.002 0.000 0.350 4 M C -0.160 176.206 176.300 0.110 0.000 1.125 4 M CA -0.077 55.277 55.300 0.090 0.000 1.031 4 M CB 1.282 33.933 32.600 0.084 0.000 1.623 4 M HN 0.618 nan 8.290 nan 0.000 0.451 5 T N 3.332 117.954 114.554 0.113 0.000 2.824 5 T HA 0.581 4.930 4.350 -0.002 0.000 0.282 5 T C -0.178 174.607 174.700 0.142 0.000 0.993 5 T CA -0.848 61.323 62.100 0.119 0.000 0.967 5 T CB 1.863 70.790 68.868 0.098 0.000 0.960 5 T HN 0.505 nan 8.240 nan 0.000 0.441 6 Q N 1.238 121.129 119.800 0.151 0.000 2.306 6 Q HA 0.764 5.103 4.340 -0.002 0.000 0.265 6 Q C -0.897 175.189 176.000 0.142 0.000 1.022 6 Q CA -0.994 54.918 55.803 0.182 0.000 0.853 6 Q CB 2.009 30.877 28.738 0.216 0.000 1.327 6 Q HN 0.597 nan 8.270 nan 0.000 0.449 7 S N 2.019 117.804 115.700 0.142 0.000 2.614 7 S HA 0.551 5.020 4.470 -0.002 0.000 0.275 7 S C -2.578 172.072 174.600 0.084 0.000 1.161 7 S CA -0.990 57.270 58.200 0.099 0.000 0.969 7 S CB 1.738 64.988 63.200 0.084 0.000 1.059 7 S HN 0.448 nan 8.310 nan 0.000 0.482 8 P HA 0.487 nan 4.420 nan 0.000 0.287 8 P C 0.391 177.732 177.300 0.068 0.000 1.296 8 P CA -0.842 62.294 63.100 0.061 0.000 0.811 8 P CB 0.863 32.590 31.700 0.045 0.000 1.211 9 L N -1.319 119.943 121.223 0.064 0.000 2.240 9 L HA 0.051 4.390 4.340 -0.002 0.000 0.211 9 L C 1.290 178.196 176.870 0.059 0.000 1.106 9 L CA 1.319 56.196 54.840 0.062 0.000 0.793 9 L CB -0.302 41.792 42.059 0.058 0.000 0.927 9 L HN 0.373 nan 8.230 nan 0.000 0.446 10 S N 0.114 115.848 115.700 0.056 0.000 2.672 10 S HA 0.535 5.004 4.470 -0.002 0.000 0.291 10 S C -1.195 173.437 174.600 0.053 0.000 1.145 10 S CA -0.538 57.698 58.200 0.060 0.000 1.013 10 S CB 1.521 64.756 63.200 0.058 0.000 1.017 10 S HN 0.051 nan 8.310 nan 0.000 0.487 11 L N 7.448 128.705 121.223 0.056 0.000 2.427 11 L HA 0.650 4.989 4.340 -0.002 0.000 0.264 11 L C -2.654 174.246 176.870 0.051 0.000 0.989 11 L CA -1.611 53.251 54.840 0.037 0.000 0.865 11 L CB 2.018 44.079 42.059 0.003 0.000 1.209 11 L HN 0.408 nan 8.230 nan 0.000 0.430 12 P HA 0.396 nan 4.420 nan 0.000 0.286 12 P C -1.338 175.990 177.300 0.047 0.000 1.269 12 P CA -0.241 62.905 63.100 0.077 0.000 0.787 12 P CB 1.865 33.625 31.700 0.100 0.000 0.920 13 V N 2.569 122.505 119.914 0.036 0.000 2.808 13 V HA 0.302 4.421 4.120 -0.002 0.000 0.308 13 V C 0.175 176.268 176.094 -0.002 0.000 1.099 13 V CA -0.629 61.674 62.300 0.006 0.000 0.920 13 V CB 2.098 33.908 31.823 -0.021 0.000 1.014 13 V HN 0.441 nan 8.190 nan 0.000 0.425 14 T N 5.410 119.960 114.554 -0.007 0.000 2.870 14 T HA 0.285 4.635 4.350 -0.002 0.000 0.300 14 T C -2.545 172.134 174.700 -0.035 0.000 0.989 14 T CA -0.918 61.172 62.100 -0.016 0.000 1.139 14 T CB 0.728 69.592 68.868 -0.007 0.000 0.920 14 T HN 0.451 nan 8.240 nan 0.000 0.537 15 P HA 0.199 nan 4.420 nan 0.000 0.261 15 P C 1.107 178.379 177.300 -0.046 0.000 1.183 15 P CA 0.844 63.913 63.100 -0.051 0.000 0.761 15 P CB 0.163 31.829 31.700 -0.058 0.000 0.785 16 G N 1.837 110.605 108.800 -0.053 0.000 2.232 16 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.226 16 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.226 16 G C 0.214 175.080 174.900 -0.056 0.000 0.996 16 G CA -0.187 44.882 45.100 -0.052 0.000 0.626 16 G HN 0.593 nan 8.290 nan 0.000 0.509 17 E N 1.616 121.784 120.200 -0.054 0.000 2.374 17 E HA 0.493 4.842 4.350 -0.002 0.000 0.260 17 E C -2.162 174.393 176.600 -0.074 0.000 1.101 17 E CA -1.843 54.525 56.400 -0.054 0.000 0.907 17 E CB 1.290 30.965 29.700 -0.042 0.000 1.014 17 E HN 0.198 nan 8.360 nan 0.000 0.427 18 P HA 0.225 nan 4.420 nan 0.000 0.274 18 P C -1.654 175.588 177.300 -0.096 0.000 1.246 18 P CA -0.235 62.809 63.100 -0.093 0.000 0.795 18 P CB 1.166 32.820 31.700 -0.077 0.000 1.006 19 A N 0.552 123.297 122.820 -0.125 0.000 2.547 19 A HA 0.666 4.985 4.320 -0.002 0.000 0.297 19 A C -0.983 176.509 177.584 -0.153 0.000 1.056 19 A CA -0.348 51.611 52.037 -0.129 0.000 0.688 19 A CB 1.094 20.005 19.000 -0.147 0.000 1.282 19 A HN 0.306 nan 8.150 nan 0.000 0.400 20 S N 0.501 116.125 115.700 -0.128 0.000 2.526 20 S HA 0.758 5.227 4.470 -0.002 0.000 0.293 20 S C -0.780 173.747 174.600 -0.121 0.000 1.092 20 S CA -0.299 57.823 58.200 -0.129 0.000 0.980 20 S CB 0.957 64.112 63.200 -0.074 0.000 1.048 20 S HN 0.533 nan 8.310 nan 0.000 0.483 21 I N 1.888 122.368 120.570 -0.151 0.000 2.474 21 I HA 0.441 4.610 4.170 -0.002 0.000 0.294 21 I C 0.012 176.187 176.117 0.097 0.000 1.005 21 I CA -0.465 60.808 61.300 -0.044 0.000 1.113 21 I CB 2.136 40.092 38.000 -0.073 0.000 1.289 21 I HN 0.500 nan 8.210 nan 0.000 0.436 22 S N 4.872 120.682 115.700 0.183 0.000 2.489 22 S HA 0.520 4.989 4.470 -0.002 0.000 0.291 22 S C -0.935 173.886 174.600 0.369 0.000 1.151 22 S CA -0.422 57.925 58.200 0.243 0.000 1.082 22 S CB 1.161 64.446 63.200 0.143 0.000 1.019 22 S HN 0.761 nan 8.310 nan 0.000 0.492 23 c N 6.403 125.261 118.600 0.430 0.000 2.381 23 c HA 0.687 5.256 4.570 -0.002 0.000 0.328 23 c C -0.587 173.685 174.090 0.304 0.000 1.190 23 c CA -0.568 55.967 56.329 0.343 0.000 1.369 23 c CB -0.146 42.503 42.510 0.231 0.000 2.029 23 c HN 1.057 nan 8.230 nan 0.000 0.448 24 R N 3.485 124.109 120.500 0.207 0.000 2.670 24 R HA 0.666 5.005 4.340 -0.002 0.000 0.289 24 R C -0.309 176.083 176.300 0.155 0.000 0.965 24 R CA -0.180 56.017 56.100 0.162 0.000 0.899 24 R CB 2.331 32.689 30.300 0.096 0.000 1.173 24 R HN 0.860 nan 8.270 nan 0.000 0.456 25 S N -0.132 115.667 115.700 0.164 0.000 2.608 25 S HA 0.161 4.630 4.470 -0.002 0.000 0.291 25 S C 0.931 175.579 174.600 0.080 0.000 1.146 25 S CA -0.764 57.511 58.200 0.125 0.000 1.043 25 S CB 1.859 65.157 63.200 0.163 0.000 1.037 25 S HN 0.659 nan 8.310 nan 0.000 0.520 26 S N 0.480 116.216 115.700 0.061 0.000 2.489 26 S HA 0.035 4.504 4.470 -0.002 0.000 0.228 26 S C 0.560 175.181 174.600 0.035 0.000 0.995 26 S CA 0.205 58.431 58.200 0.043 0.000 0.934 26 S CB -0.746 62.476 63.200 0.037 0.000 0.771 26 S HN 0.956 nan 8.310 nan 0.000 0.522 27 Q N 0.187 120.011 119.800 0.040 0.000 2.544 27 Q HA 0.666 5.005 4.340 -0.002 0.000 0.291 27 Q C -0.627 175.404 176.000 0.052 0.000 1.068 27 Q CA -0.906 54.917 55.803 0.033 0.000 0.785 27 Q CB 1.177 29.928 28.738 0.022 0.000 1.481 27 Q HN -0.025 nan 8.270 nan 0.000 0.430 28 S N 0.235 115.962 115.700 0.045 0.000 2.558 28 S HA 0.070 4.539 4.470 -0.002 0.000 0.293 28 S C 0.680 175.330 174.600 0.082 0.000 1.292 28 S CA -0.231 58.010 58.200 0.068 0.000 1.063 28 S CB -0.175 63.053 63.200 0.045 0.000 0.831 28 S HN 0.606 nan 8.310 nan 0.000 0.499 29 I N 2.734 123.385 120.570 0.136 0.000 3.889 29 I HA 0.388 4.557 4.170 -0.002 0.000 0.332 29 I C -0.400 175.778 176.117 0.102 0.000 1.493 29 I CA -0.700 60.658 61.300 0.097 0.000 1.158 29 I CB 0.300 38.334 38.000 0.056 0.000 1.117 29 I HN 0.172 nan 8.210 nan 0.000 0.411 30 V N 2.274 122.249 119.914 0.101 0.000 2.485 30 V HA -0.001 4.118 4.120 -0.002 0.000 0.287 30 V C 0.574 176.728 176.094 0.101 0.000 1.022 30 V CA 0.048 62.402 62.300 0.090 0.000 1.067 30 V CB -0.332 31.527 31.823 0.059 0.000 0.967 30 V HN 0.469 nan 8.190 nan 0.000 0.479 31 H N 3.859 122.973 119.070 0.073 0.000 2.757 31 H HA 0.076 4.631 4.556 -0.002 0.000 0.370 31 H C 1.620 176.979 175.328 0.051 0.000 1.172 31 H CA 0.654 56.769 56.048 0.112 0.000 1.426 31 H CB 1.134 31.072 29.762 0.294 0.000 1.438 31 H HN 0.782 nan 8.280 nan 0.000 0.612 32 S N 1.972 117.478 115.700 -0.324 0.000 2.419 32 S HA -0.260 4.209 4.470 -0.002 0.000 0.235 32 S C 1.557 176.208 174.600 0.085 0.000 1.019 32 S CA 1.135 59.263 58.200 -0.120 0.000 0.982 32 S CB -0.370 62.711 63.200 -0.197 0.000 0.789 32 S HN 0.871 nan 8.310 nan 0.000 0.490 33 N N 1.655 120.592 118.700 0.394 0.000 2.521 33 N HA 0.186 4.925 4.740 -0.002 0.000 0.188 33 N C 1.244 176.699 175.510 -0.092 0.000 1.146 33 N CA 0.930 54.094 53.050 0.191 0.000 0.893 33 N CB -0.560 38.079 38.487 0.252 0.000 0.975 33 N HN 0.657 nan 8.380 nan 0.000 0.451 34 G N -1.145 107.608 108.800 -0.079 0.000 2.213 34 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.226 34 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.226 34 G C -0.413 174.325 174.900 -0.270 0.000 0.992 34 G CA 0.018 44.988 45.100 -0.217 0.000 0.632 34 G HN 0.644 nan 8.290 nan 0.000 0.511 35 H N 0.610 119.665 119.070 -0.024 0.000 2.472 35 H HA 0.616 5.171 4.556 -0.001 0.000 0.335 35 H C -0.242 174.908 175.328 -0.297 0.000 1.136 35 H CA 0.107 56.012 56.048 -0.237 0.000 1.264 35 H CB 1.436 30.904 29.762 -0.489 0.000 1.486 35 H HN 0.085 nan 8.280 nan 0.000 0.517 36 T N 2.970 117.417 114.554 -0.178 0.000 2.753 36 T HA 0.113 4.462 4.350 -0.002 0.000 0.297 36 T C -0.494 174.001 174.700 -0.341 0.000 0.981 36 T CA -0.588 61.418 62.100 -0.157 0.000 0.956 36 T CB -0.241 68.617 68.868 -0.017 0.000 0.936 36 T HN 0.439 nan 8.240 nan 0.000 0.463 37 Y N 3.405 123.668 120.300 -0.060 0.000 2.570 37 Y HA 0.360 4.909 4.550 -0.001 0.000 0.336 37 Y C 0.132 175.889 175.900 -0.238 0.000 1.284 37 Y CA -0.833 57.189 58.100 -0.130 0.000 1.761 37 Y CB -0.150 38.216 38.460 -0.157 0.000 1.724 37 Y HN 0.422 nan 8.280 nan 0.000 0.455 38 L N 2.953 124.064 121.223 -0.187 0.000 2.280 38 L HA 0.449 4.789 4.340 -0.002 0.000 0.287 38 L C -0.573 176.204 176.870 -0.156 0.000 1.023 38 L CA -0.427 54.220 54.840 -0.321 0.000 0.819 38 L CB 0.847 42.507 42.059 -0.666 0.000 1.212 38 L HN 0.360 nan 8.230 nan 0.000 0.420 39 E N 3.585 123.718 120.200 -0.111 0.000 2.207 39 E HA 0.372 4.722 4.350 -0.002 0.000 0.270 39 E C -1.723 174.847 176.600 -0.049 0.000 0.927 39 E CA -0.506 55.919 56.400 0.042 0.000 0.799 39 E CB 1.542 31.387 29.700 0.241 0.000 1.172 39 E HN 0.492 nan 8.360 nan 0.000 0.404 40 W N 1.489 122.814 121.300 0.042 0.000 2.587 40 W HA 0.391 5.049 4.660 -0.003 0.000 0.324 40 W C -0.882 175.597 176.519 -0.067 0.000 1.040 40 W CA -0.422 56.995 57.345 0.121 0.000 1.222 40 W CB 0.978 30.517 29.460 0.133 0.000 1.381 40 W HN 0.457 nan 8.180 nan 0.000 0.483 41 Y N 2.757 123.328 120.300 0.451 0.000 2.509 41 Y HA 0.607 5.156 4.550 -0.002 0.000 0.341 41 Y C -0.442 175.551 175.900 0.155 0.000 1.038 41 Y CA -1.324 56.931 58.100 0.258 0.000 1.089 41 Y CB 1.709 40.289 38.460 0.199 0.000 1.241 41 Y HN 0.166 nan 8.280 nan 0.000 0.468 42 L N 3.146 124.418 121.223 0.081 0.000 2.325 42 L HA 0.503 4.842 4.340 -0.002 0.000 0.281 42 L C -0.940 175.899 176.870 -0.053 0.000 1.004 42 L CA -0.472 54.222 54.840 -0.244 0.000 0.823 42 L CB 1.552 43.326 42.059 -0.476 0.000 1.236 42 L HN 0.708 nan 8.230 nan 0.000 0.415 43 Q N 4.547 124.324 119.800 -0.038 0.000 2.333 43 Q HA 0.404 4.743 4.340 -0.002 0.000 0.265 43 Q C -1.136 174.852 176.000 -0.020 0.000 0.989 43 Q CA -0.821 54.995 55.803 0.022 0.000 0.842 43 Q CB 1.280 30.092 28.738 0.123 0.000 1.262 43 Q HN 0.530 nan 8.270 nan 0.000 0.451 44 K N 4.607 124.997 120.400 -0.018 0.000 2.174 44 K HA 0.325 4.644 4.320 -0.002 0.000 0.275 44 K C -2.376 174.225 176.600 0.002 0.000 1.015 44 K CA -1.872 54.408 56.287 -0.011 0.000 0.933 44 K CB 0.849 33.343 32.500 -0.011 0.000 1.025 44 K HN 0.567 nan 8.250 nan 0.000 0.463 45 P HA -0.184 nan 4.420 nan 0.000 0.252 45 P C 0.672 177.976 177.300 0.005 0.000 1.126 45 P CA 1.153 64.263 63.100 0.016 0.000 0.777 45 P CB -0.243 31.470 31.700 0.022 0.000 0.711 46 G N 2.150 110.951 108.800 0.001 0.000 2.166 46 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.260 46 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.260 46 G C 0.057 174.944 174.900 -0.021 0.000 0.986 46 G CA 0.118 45.212 45.100 -0.011 0.000 0.683 46 G HN 0.607 nan 8.290 nan 0.000 0.527 47 Q N -0.332 119.455 119.800 -0.022 0.000 2.445 47 Q HA 0.618 4.957 4.340 -0.002 0.000 0.281 47 Q C 0.292 176.267 176.000 -0.041 0.000 1.101 47 Q CA -0.244 55.543 55.803 -0.026 0.000 0.833 47 Q CB 1.696 30.426 28.738 -0.014 0.000 1.416 47 Q HN 0.488 nan 8.270 nan 0.000 0.451 48 S N 0.682 116.357 115.700 -0.042 0.000 2.565 48 S HA 0.377 4.846 4.470 -0.002 0.000 0.276 48 S C -2.388 172.187 174.600 -0.042 0.000 1.326 48 S CA -1.174 56.987 58.200 -0.066 0.000 1.045 48 S CB 0.170 63.334 63.200 -0.059 0.000 0.918 48 S HN 0.276 nan 8.310 nan 0.000 0.505 49 P HA 0.296 nan 4.420 nan 0.000 0.269 49 P C -0.516 176.891 177.300 0.179 0.000 1.215 49 P CA -0.350 62.757 63.100 0.011 0.000 0.780 49 P CB 0.417 31.991 31.700 -0.211 0.000 0.898 50 R N 1.480 122.151 120.500 0.285 0.000 2.513 50 R HA 0.409 4.748 4.340 -0.002 0.000 0.301 50 R C -0.910 175.478 176.300 0.147 0.000 0.968 50 R CA -1.161 55.068 56.100 0.214 0.000 0.872 50 R CB 0.966 31.322 30.300 0.093 0.000 1.177 50 R HN 0.351 nan 8.270 nan 0.000 0.444 51 L N 5.035 126.262 121.223 0.008 0.000 2.455 51 L HA 0.102 4.441 4.340 -0.002 0.000 0.272 51 L C -0.105 176.716 176.870 -0.082 0.000 1.174 51 L CA 0.791 55.399 54.840 -0.387 0.000 0.869 51 L CB 0.603 42.374 42.059 -0.480 0.000 1.130 51 L HN 0.799 nan 8.230 nan 0.000 0.474 52 L N 5.143 126.286 121.223 -0.133 0.000 2.435 52 L HA 0.327 4.666 4.340 -0.002 0.000 0.195 52 L C 0.001 176.903 176.870 0.053 0.000 1.072 52 L CA 0.031 54.834 54.840 -0.061 0.000 0.833 52 L CB 0.088 42.043 42.059 -0.174 0.000 1.081 52 L HN 0.437 nan 8.230 nan 0.000 0.485 53 I N -0.445 120.175 120.570 0.084 0.000 2.619 53 I HA 0.304 4.473 4.170 -0.002 0.000 0.292 53 I C -1.160 175.044 176.117 0.146 0.000 1.100 53 I CA -0.625 60.742 61.300 0.112 0.000 1.043 53 I CB 2.000 40.128 38.000 0.213 0.000 1.239 53 I HN 0.026 nan 8.210 nan 0.000 0.420 54 Y N 2.826 123.165 120.300 0.065 0.000 2.634 54 Y HA 0.520 5.069 4.550 -0.001 0.000 0.340 54 Y C 0.139 176.050 175.900 0.018 0.000 1.058 54 Y CA -1.090 57.019 58.100 0.016 0.000 1.081 54 Y CB 0.970 39.410 38.460 -0.033 0.000 1.295 54 Y HN 0.578 nan 8.280 nan 0.000 0.487 55 Q N 1.063 120.968 119.800 0.176 0.000 2.453 55 Q HA -0.230 4.109 4.340 -0.002 0.000 0.294 55 Q C 0.683 176.663 176.000 -0.033 0.000 1.295 55 Q CA 1.096 56.907 55.803 0.013 0.000 0.853 55 Q CB -1.825 26.928 28.738 0.026 0.000 1.193 55 Q HN 1.138 nan 8.270 nan 0.000 0.461 56 V N -3.020 116.884 119.914 -0.016 0.000 0.508 56 V HA -0.449 3.670 4.120 -0.002 0.000 0.092 56 V C 1.173 177.353 176.094 0.144 0.000 2.282 56 V CA 2.973 65.312 62.300 0.065 0.000 3.591 56 V CB -1.717 30.168 31.823 0.102 0.000 0.878 56 V HN 0.817 nan 8.190 nan 0.000 0.919 57 S N -2.203 113.522 115.700 0.041 0.000 2.787 57 S HA 0.261 4.730 4.470 -0.002 0.000 0.255 57 S C 0.250 174.804 174.600 -0.076 0.000 1.051 57 S CA 0.558 58.769 58.200 0.019 0.000 1.124 57 S CB 0.985 64.209 63.200 0.039 0.000 1.104 57 S HN 0.693 nan 8.310 nan 0.000 0.623 58 T N 3.319 117.737 114.554 -0.226 0.000 2.729 58 T HA 0.340 4.689 4.350 -0.002 0.000 0.296 58 T C -0.123 174.373 174.700 -0.340 0.000 0.928 58 T CA -0.347 61.528 62.100 -0.375 0.000 1.045 58 T CB 0.778 69.215 68.868 -0.719 0.000 0.902 58 T HN 0.280 nan 8.240 nan 0.000 0.500 59 R N 2.658 123.078 120.500 -0.134 0.000 2.421 59 R HA 0.136 4.475 4.340 -0.002 0.000 0.305 59 R C 0.110 176.446 176.300 0.059 0.000 1.039 59 R CA -0.371 55.720 56.100 -0.016 0.000 1.003 59 R CB 0.074 30.386 30.300 0.021 0.000 0.959 59 R HN 0.485 nan 8.270 nan 0.000 0.427 60 F N 2.621 122.565 119.950 -0.011 0.000 2.535 60 F HA -0.009 4.517 4.527 -0.002 0.000 0.332 60 F C 0.441 176.278 175.800 0.062 0.000 1.208 60 F CA -0.208 57.864 58.000 0.119 0.000 1.330 60 F CB 0.588 39.669 39.000 0.136 0.000 1.167 60 F HN 0.570 nan 8.300 nan 0.000 0.597 61 S N 1.697 116.993 115.700 -0.673 0.000 2.579 61 S HA 0.446 4.915 4.470 -0.002 0.000 0.275 61 S C 1.005 175.333 174.600 -0.453 0.000 1.345 61 S CA -0.164 57.723 58.200 -0.521 0.000 1.031 61 S CB 0.745 63.622 63.200 -0.537 0.000 0.892 61 S HN 1.807 nan 8.310 nan 0.000 0.529 62 G N 0.420 109.087 108.800 -0.222 0.000 2.304 62 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.252 62 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.252 62 G C 0.128 174.995 174.900 -0.054 0.000 1.014 62 G CA 0.058 45.083 45.100 -0.126 0.000 0.619 62 G HN 1.277 nan 8.290 nan 0.000 0.525 63 V N 3.613 123.500 119.914 -0.045 0.000 2.521 63 V HA 0.395 4.514 4.120 -0.002 0.000 0.286 63 V C -1.176 174.972 176.094 0.089 0.000 1.034 63 V CA -0.904 61.403 62.300 0.010 0.000 1.045 63 V CB 0.948 32.769 31.823 -0.003 0.000 0.974 63 V HN 0.252 nan 8.190 nan 0.000 0.480 64 P HA 0.137 nan 4.420 nan 0.000 0.272 64 P C 0.293 177.718 177.300 0.210 0.000 1.223 64 P CA -0.363 62.844 63.100 0.178 0.000 0.784 64 P CB 0.478 32.304 31.700 0.209 0.000 0.923 65 D N 2.331 122.791 120.400 0.100 0.000 2.392 65 D HA -0.153 4.486 4.640 -0.002 0.000 0.228 65 D C 1.292 177.607 176.300 0.026 0.000 1.003 65 D CA 0.583 54.622 54.000 0.064 0.000 0.917 65 D CB -0.440 40.374 40.800 0.023 0.000 0.890 65 D HN 0.521 nan 8.370 nan 0.000 0.532 66 R N -0.061 120.425 120.500 -0.022 0.000 2.235 66 R HA 0.006 4.345 4.340 -0.002 0.000 0.213 66 R C 0.134 176.257 176.300 -0.296 0.000 1.059 66 R CA 0.205 56.191 56.100 -0.191 0.000 0.997 66 R CB -0.540 29.588 30.300 -0.285 0.000 0.884 66 R HN 0.005 nan 8.270 nan 0.000 0.462 67 F N 2.047 121.978 119.950 -0.031 0.000 2.394 67 F HA 0.308 4.834 4.527 -0.002 0.000 0.340 67 F C 0.376 176.137 175.800 -0.065 0.000 1.105 67 F CA -0.315 57.654 58.000 -0.052 0.000 1.124 67 F CB 1.684 40.675 39.000 -0.014 0.000 1.145 67 F HN 0.076 nan 8.300 nan 0.000 0.505 68 S N 1.318 117.057 115.700 0.065 0.000 2.533 68 S HA 0.835 5.304 4.470 -0.002 0.000 0.271 68 S C -0.726 173.847 174.600 -0.046 0.000 1.143 68 S CA -0.843 57.364 58.200 0.012 0.000 0.891 68 S CB 1.438 64.632 63.200 -0.010 0.000 1.105 68 S HN 0.930 nan 8.310 nan 0.000 0.468 69 G N 0.798 109.591 108.800 -0.011 0.000 2.454 69 G HA2 0.807 4.766 3.960 -0.002 0.000 0.329 69 G HA3 0.807 4.766 3.960 -0.002 0.000 0.329 69 G C -0.551 174.406 174.900 0.096 0.000 1.177 69 G CA -0.481 44.635 45.100 0.026 0.000 0.951 69 G HN 1.741 nan 8.290 nan 0.000 0.485 70 S N -1.512 114.291 115.700 0.172 0.000 2.636 70 S HA 0.918 5.387 4.470 -0.002 0.000 0.268 70 S C -0.171 174.590 174.600 0.268 0.000 1.159 70 S CA -0.008 58.296 58.200 0.172 0.000 0.815 70 S CB 1.473 64.724 63.200 0.084 0.000 1.130 70 S HN 2.636 nan 8.310 nan 0.000 0.471 71 G N -0.001 108.908 108.800 0.180 0.000 2.497 71 G HA2 0.459 4.419 3.960 -0.002 0.000 0.686 71 G HA3 0.459 4.419 3.960 -0.002 0.000 0.686 71 G C -0.604 174.327 174.900 0.052 0.000 1.288 71 G CA 0.027 45.159 45.100 0.052 0.000 0.899 71 G HN 2.318 nan 8.290 nan 0.000 0.608 72 S N -1.098 114.437 115.700 -0.276 0.000 2.588 72 S HA 0.992 5.461 4.470 -0.002 0.000 0.269 72 S C 1.065 175.454 174.600 -0.351 0.000 1.157 72 S CA 0.678 58.815 58.200 -0.105 0.000 0.824 72 S CB 1.418 64.632 63.200 0.024 0.000 1.126 72 S HN 3.047 nan 8.310 nan 0.000 0.464 73 G N 1.454 110.237 108.800 -0.028 0.000 3.377 73 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.304 73 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.304 73 G C 0.864 175.756 174.900 -0.013 0.000 1.366 73 G CA 1.458 46.548 45.100 -0.016 0.000 1.020 73 G HN 2.233 nan 8.290 nan 0.000 0.621 74 T N -2.404 112.038 114.554 -0.187 0.000 3.040 74 T HA 0.467 4.816 4.350 -0.002 0.000 0.266 74 T C 0.065 174.588 174.700 -0.294 0.000 1.005 74 T CA 1.095 63.136 62.100 -0.099 0.000 0.906 74 T CB 0.772 69.622 68.868 -0.030 0.000 1.082 74 T HN 0.555 nan 8.240 nan 0.000 0.531 75 D N 0.409 120.301 120.400 -0.848 0.000 2.476 75 D HA 0.459 5.098 4.640 -0.002 0.000 0.251 75 D C -1.554 174.257 176.300 -0.815 0.000 1.291 75 D CA -0.313 53.334 54.000 -0.588 0.000 0.939 75 D CB 1.239 41.859 40.800 -0.301 0.000 1.221 75 D HN 0.150 nan 8.370 nan 0.000 0.567 76 F N 0.392 120.432 119.950 0.150 0.000 2.593 76 F HA 0.540 5.068 4.527 0.002 0.000 0.320 76 F C 0.352 176.348 175.800 0.326 0.000 1.060 76 F CA -0.596 57.547 58.000 0.238 0.000 0.940 76 F CB 2.425 41.587 39.000 0.270 0.000 1.268 76 F HN -0.087 nan 8.300 nan 0.000 0.475 77 T N 2.415 117.274 114.554 0.508 0.000 3.109 77 T HA 0.375 4.724 4.350 -0.002 0.000 0.311 77 T C -1.538 173.141 174.700 -0.034 0.000 1.011 77 T CA -0.414 61.831 62.100 0.241 0.000 1.026 77 T CB 1.539 70.466 68.868 0.097 0.000 1.047 77 T HN 0.476 nan 8.240 nan 0.000 0.448 78 L N 3.545 124.449 121.223 -0.531 0.000 2.290 78 L HA 0.570 4.909 4.340 -0.002 0.000 0.284 78 L C -0.287 176.335 176.870 -0.413 0.000 1.078 78 L CA 0.189 54.525 54.840 -0.840 0.000 0.815 78 L CB 0.315 41.441 42.059 -1.556 0.000 1.162 78 L HN 0.474 nan 8.230 nan 0.000 0.435 79 K N 5.954 126.193 120.400 -0.268 0.000 2.292 79 K HA 0.581 4.901 4.320 -0.002 0.000 0.257 79 K C -1.228 175.244 176.600 -0.213 0.000 0.940 79 K CA -0.513 55.654 56.287 -0.199 0.000 0.811 79 K CB 1.709 34.130 32.500 -0.131 0.000 1.120 79 K HN 0.536 nan 8.250 nan 0.000 0.428 80 I N 2.147 122.557 120.570 -0.267 0.000 2.378 80 I HA 0.075 4.244 4.170 -0.002 0.000 0.291 80 I C 1.265 177.224 176.117 -0.262 0.000 0.992 80 I CA -0.310 60.763 61.300 -0.378 0.000 1.154 80 I CB 1.902 39.619 38.000 -0.472 0.000 1.315 80 I HN 0.695 nan 8.210 nan 0.000 0.448 81 S N 5.263 120.819 115.700 -0.239 0.000 2.425 81 S HA 0.158 4.627 4.470 -0.002 0.000 0.225 81 S C 0.895 175.411 174.600 -0.139 0.000 1.024 81 S CA 0.288 58.394 58.200 -0.156 0.000 0.951 81 S CB 0.087 63.212 63.200 -0.124 0.000 0.796 81 S HN 0.671 nan 8.310 nan 0.000 0.498 82 R N 0.931 121.333 120.500 -0.164 0.000 2.631 82 R HA 0.441 4.780 4.340 -0.002 0.000 0.289 82 R C -1.719 174.491 176.300 -0.149 0.000 1.303 82 R CA -0.331 55.692 56.100 -0.128 0.000 0.989 82 R CB 2.003 32.244 30.300 -0.098 0.000 1.208 82 R HN 0.082 nan 8.270 nan 0.000 0.461 83 V N 2.439 122.273 119.914 -0.134 0.000 2.740 83 V HA 0.055 4.174 4.120 -0.002 0.000 0.303 83 V C 0.595 176.639 176.094 -0.083 0.000 1.054 83 V CA 0.456 62.682 62.300 -0.123 0.000 1.106 83 V CB 1.247 33.013 31.823 -0.096 0.000 0.957 83 V HN 0.672 nan 8.190 nan 0.000 0.486 84 E N 1.990 122.152 120.200 -0.062 0.000 2.320 84 E HA 0.669 5.018 4.350 -0.002 0.000 0.264 84 E C 0.776 177.368 176.600 -0.013 0.000 0.923 84 E CA -0.141 56.238 56.400 -0.034 0.000 0.796 84 E CB 1.942 31.629 29.700 -0.022 0.000 1.262 84 E HN 0.615 nan 8.360 nan 0.000 0.428 85 A N 1.859 124.665 122.820 -0.022 0.000 1.908 85 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 85 A C 1.714 179.298 177.584 0.001 0.000 1.181 85 A CA 2.031 54.050 52.037 -0.030 0.000 0.627 85 A CB -0.748 18.223 19.000 -0.050 0.000 0.818 85 A HN 0.782 nan 8.150 nan 0.000 0.445 86 E N -0.254 119.960 120.200 0.023 0.000 2.409 86 E HA -0.196 4.153 4.350 -0.002 0.000 0.198 86 E C 0.100 176.764 176.600 0.108 0.000 1.024 86 E CA 1.157 57.588 56.400 0.051 0.000 0.861 86 E CB -0.344 29.388 29.700 0.054 0.000 0.788 86 E HN 0.488 nan 8.360 nan 0.000 0.521 87 D N 0.979 121.467 120.400 0.146 0.000 2.349 87 D HA 0.031 4.670 4.640 -0.002 0.000 0.224 87 D C 0.357 176.817 176.300 0.265 0.000 1.029 87 D CA 0.127 54.295 54.000 0.280 0.000 0.879 87 D CB 0.358 41.315 40.800 0.261 0.000 0.906 87 D HN 0.032 nan 8.370 nan 0.000 0.528 88 V N -0.133 119.866 119.914 0.142 0.000 2.775 88 V HA 0.538 4.657 4.120 -0.002 0.000 0.299 88 V C 0.939 177.088 176.094 0.093 0.000 1.062 88 V CA 1.062 63.439 62.300 0.129 0.000 1.063 88 V CB 1.103 32.956 31.823 0.052 0.000 0.994 88 V HN 0.470 nan 8.190 nan 0.000 0.483 89 G N 3.843 112.708 108.800 0.109 0.000 2.320 89 G HA2 0.132 4.092 3.960 -0.002 0.000 0.274 89 G HA3 0.132 4.092 3.960 -0.002 0.000 0.274 89 G C -1.461 173.462 174.900 0.038 0.000 1.324 89 G CA -0.194 44.923 45.100 0.027 0.000 0.957 89 G HN 0.812 nan 8.290 nan 0.000 0.481 90 V N 0.759 120.635 119.914 -0.064 0.000 2.459 90 V HA 0.623 4.742 4.120 -0.002 0.000 0.295 90 V C -0.870 175.088 176.094 -0.227 0.000 1.029 90 V CA -0.535 61.716 62.300 -0.082 0.000 0.874 90 V CB 1.163 32.908 31.823 -0.131 0.000 0.985 90 V HN 0.591 nan 8.190 nan 0.000 0.438 91 Y N 3.928 124.151 120.300 -0.128 0.000 2.342 91 Y HA 0.619 5.169 4.550 -0.001 0.000 0.334 91 Y C -0.511 175.335 175.900 -0.089 0.000 1.067 91 Y CA -0.385 57.745 58.100 0.050 0.000 1.128 91 Y CB 1.520 40.090 38.460 0.183 0.000 1.200 91 Y HN 0.531 nan 8.280 nan 0.000 0.464 92 Y N 1.808 122.398 120.300 0.483 0.000 2.391 92 Y HA 0.455 5.004 4.550 -0.002 0.000 0.341 92 Y C -0.099 176.009 175.900 0.347 0.000 0.965 92 Y CA -1.367 56.954 58.100 0.368 0.000 1.067 92 Y CB 1.349 39.953 38.460 0.240 0.000 1.199 92 Y HN 0.735 nan 8.280 nan 0.000 0.450 93 c N 1.834 120.532 118.600 0.164 0.000 2.398 93 c HA 0.783 5.352 4.570 -0.002 0.000 0.364 93 c C -0.752 173.412 174.090 0.124 0.000 1.219 93 c CA -0.908 55.204 56.329 -0.361 0.000 2.312 93 c CB 0.332 42.239 42.510 -1.005 0.000 2.428 93 c HN 0.747 nan 8.230 nan 0.000 0.564 94 F N 3.716 123.546 119.950 -0.200 0.000 2.617 94 F HA 0.488 5.014 4.527 -0.001 0.000 0.325 94 F C -0.617 175.010 175.800 -0.288 0.000 1.179 94 F CA -0.855 56.987 58.000 -0.263 0.000 0.965 94 F CB 1.412 40.334 39.000 -0.130 0.000 1.232 94 F HN 0.878 nan 8.300 nan 0.000 0.461 95 Q N 4.613 124.132 119.800 -0.469 0.000 2.274 95 Q HA 0.694 5.033 4.340 -0.002 0.000 0.256 95 Q C -0.911 174.587 176.000 -0.838 0.000 0.927 95 Q CA -0.137 55.360 55.803 -0.510 0.000 0.939 95 Q CB 1.735 30.309 28.738 -0.274 0.000 1.201 95 Q HN 0.684 nan 8.270 nan 0.000 0.426 96 A N 2.842 125.258 122.820 -0.674 0.000 2.676 96 A HA 0.351 4.670 4.320 -0.002 0.000 0.297 96 A C 0.513 177.930 177.584 -0.279 0.000 1.132 96 A CA -0.351 51.301 52.037 -0.642 0.000 0.972 96 A CB 0.091 18.677 19.000 -0.691 0.000 1.197 96 A HN 0.707 nan 8.150 nan 0.000 0.524 97 S N -0.371 115.269 115.700 -0.100 0.000 2.468 97 S HA 0.314 4.783 4.470 -0.002 0.000 0.226 97 S C 0.351 174.984 174.600 0.056 0.000 1.051 97 S CA 0.540 58.813 58.200 0.122 0.000 0.943 97 S CB -0.042 63.298 63.200 0.234 0.000 0.810 97 S HN 0.474 nan 8.310 nan 0.000 0.509 98 L N 1.411 122.605 121.223 -0.048 0.000 2.362 98 L HA 0.532 4.871 4.340 -0.002 0.000 0.271 98 L C -0.764 176.062 176.870 -0.072 0.000 1.002 98 L CA -0.713 54.097 54.840 -0.050 0.000 0.818 98 L CB 1.880 43.914 42.059 -0.042 0.000 1.298 98 L HN -0.127 nan 8.230 nan 0.000 0.420 99 V N 3.111 122.993 119.914 -0.052 0.000 2.530 99 V HA 0.253 4.372 4.120 -0.002 0.000 0.282 99 V C -1.706 174.368 176.094 -0.033 0.000 1.048 99 V CA -1.202 61.072 62.300 -0.045 0.000 0.997 99 V CB 0.688 32.492 31.823 -0.033 0.000 0.987 99 V HN 0.644 nan 8.190 nan 0.000 0.477 100 P HA 0.225 nan 4.420 nan 0.000 0.271 100 P C -0.421 176.845 177.300 -0.055 0.000 1.216 100 P CA -0.397 62.688 63.100 -0.024 0.000 0.771 100 P CB 0.557 32.258 31.700 0.001 0.000 0.864 101 L N 2.779 123.954 121.223 -0.079 0.000 2.540 101 L HA 0.113 4.453 4.340 -0.002 0.000 0.276 101 L C 0.912 177.727 176.870 -0.091 0.000 1.212 101 L CA 0.645 55.381 54.840 -0.173 0.000 0.893 101 L CB -0.619 41.329 42.059 -0.185 0.000 1.138 101 L HN 0.535 nan 8.230 nan 0.000 0.491 102 T N -0.282 114.165 114.554 -0.178 0.000 2.893 102 T HA 0.642 4.991 4.350 -0.002 0.000 0.293 102 T C -0.645 174.030 174.700 -0.042 0.000 1.027 102 T CA -0.715 61.359 62.100 -0.043 0.000 0.988 102 T CB 1.535 70.409 68.868 0.009 0.000 1.043 102 T HN 0.164 nan 8.240 nan 0.000 0.461 103 F N 0.757 120.833 119.950 0.209 0.000 2.458 103 F HA 0.660 5.186 4.527 -0.001 0.000 0.330 103 F C 1.346 177.235 175.800 0.149 0.000 1.082 103 F CA -0.561 57.547 58.000 0.180 0.000 0.995 103 F CB 1.484 40.474 39.000 -0.017 0.000 1.170 103 F HN 0.967 nan 8.300 nan 0.000 0.478 104 G N 0.911 109.937 108.800 0.376 0.000 2.606 104 G HA2 0.188 4.147 3.960 -0.002 0.000 0.252 104 G HA3 0.188 4.147 3.960 -0.002 0.000 0.252 104 G C 0.456 175.576 174.900 0.367 0.000 1.206 104 G CA -0.549 44.723 45.100 0.288 0.000 0.861 104 G HN 0.700 nan 8.290 nan 0.000 0.561 105 Q N 0.375 120.330 119.800 0.258 0.000 2.482 105 Q HA 0.194 4.533 4.340 -0.002 0.000 0.209 105 Q C 0.860 177.002 176.000 0.237 0.000 0.961 105 Q CA 0.725 56.673 55.803 0.241 0.000 0.945 105 Q CB -0.403 28.428 28.738 0.155 0.000 1.012 105 Q HN 1.699 nan 8.270 nan 0.000 0.515 106 G N 0.323 109.204 108.800 0.135 0.000 2.721 106 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.686 106 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.686 106 G C -0.910 173.923 174.900 -0.112 0.000 1.236 106 G CA -0.228 44.682 45.100 -0.315 0.000 0.786 106 G HN 0.191 nan 8.290 nan 0.000 0.616 107 T N 1.635 116.134 114.554 -0.092 0.000 2.847 107 T HA 0.508 4.858 4.350 -0.002 0.000 0.291 107 T C 0.222 174.982 174.700 0.101 0.000 0.998 107 T CA -0.536 61.596 62.100 0.054 0.000 0.967 107 T CB 1.442 70.384 68.868 0.124 0.000 0.954 107 T HN 0.741 nan 8.240 nan 0.000 0.441 108 K N 4.182 124.633 120.400 0.085 0.000 2.284 108 K HA 0.434 4.753 4.320 -0.002 0.000 0.287 108 K C -0.420 176.264 176.600 0.141 0.000 1.081 108 K CA -0.548 55.810 56.287 0.118 0.000 0.910 108 K CB 0.193 32.748 32.500 0.091 0.000 1.088 108 K HN 0.504 nan 8.250 nan 0.000 0.478 109 L N 3.566 124.912 121.223 0.206 0.000 2.331 109 L HA 0.251 4.590 4.340 -0.002 0.000 0.278 109 L C -0.397 176.559 176.870 0.144 0.000 1.106 109 L CA 0.169 55.105 54.840 0.160 0.000 0.824 109 L CB 0.697 42.888 42.059 0.221 0.000 1.142 109 L HN 0.705 nan 8.230 nan 0.000 0.443 110 E N 5.273 125.544 120.200 0.118 0.000 2.176 110 E HA 0.286 4.635 4.350 -0.002 0.000 0.267 110 E C -0.928 175.726 176.600 0.090 0.000 0.893 110 E CA -0.904 55.578 56.400 0.137 0.000 0.761 110 E CB 1.484 31.299 29.700 0.192 0.000 1.133 110 E HN 0.486 nan 8.360 nan 0.000 0.409 111 I N 4.257 124.846 120.570 0.032 0.000 2.471 111 I HA 0.044 4.213 4.170 -0.002 0.000 0.286 111 I C 0.397 176.457 176.117 -0.095 0.000 1.079 111 I CA -0.111 61.158 61.300 -0.051 0.000 1.398 111 I CB 0.748 38.676 38.000 -0.121 0.000 1.403 111 I HN 0.320 nan 8.210 nan 0.000 0.530 112 K N 7.505 127.880 120.400 -0.043 0.000 2.518 112 K HA 0.145 4.464 4.320 -0.002 0.000 0.244 112 K C 0.384 176.900 176.600 -0.140 0.000 1.232 112 K CA -0.432 55.859 56.287 0.007 0.000 1.189 112 K CB -0.181 32.385 32.500 0.109 0.000 1.737 112 K HN 0.561 nan 8.250 nan 0.000 0.333 113 R N -0.509 119.719 120.500 -0.453 0.000 2.896 113 R HA 0.138 4.477 4.340 -0.002 0.000 0.283 113 R C 0.303 176.527 176.300 -0.127 0.000 1.201 113 R CA -0.285 55.620 56.100 -0.325 0.000 1.178 113 R CB -0.694 29.366 30.300 -0.400 0.000 1.152 113 R HN 0.187 nan 8.270 nan 0.000 0.590 114 T N -1.810 112.731 114.554 -0.022 0.000 2.899 114 T HA 0.267 4.616 4.350 -0.002 0.000 0.295 114 T C 0.525 175.361 174.700 0.226 0.000 1.033 114 T CA -0.560 61.599 62.100 0.098 0.000 1.084 114 T CB 1.018 69.924 68.868 0.062 0.000 0.979 114 T HN 0.699 nan 8.240 nan 0.000 0.532 115 V N 0.705 120.777 119.914 0.263 0.000 2.763 115 V HA 0.577 4.696 4.120 -0.002 0.000 0.306 115 V C 0.051 176.307 176.094 0.270 0.000 1.059 115 V CA -0.076 62.417 62.300 0.322 0.000 1.138 115 V CB -0.443 31.502 31.823 0.204 0.000 0.940 115 V HN 1.396 nan 8.190 nan 0.000 0.489 116 A N 5.337 128.361 122.820 0.341 0.000 2.422 116 A HA 0.926 5.245 4.320 -0.002 0.000 0.302 116 A C -0.081 177.657 177.584 0.256 0.000 1.041 116 A CA -0.362 51.825 52.037 0.250 0.000 0.708 116 A CB 1.591 20.713 19.000 0.203 0.000 1.257 116 A HN 2.222 nan 8.150 nan 0.000 0.414 117 A N 3.065 125.976 122.820 0.153 0.000 2.327 117 A HA 0.763 5.082 4.320 -0.002 0.000 0.283 117 A C -2.477 175.097 177.584 -0.016 0.000 1.127 117 A CA -1.541 50.532 52.037 0.059 0.000 0.810 117 A CB -0.157 18.882 19.000 0.066 0.000 1.066 117 A HN 0.563 nan 8.150 nan 0.000 0.492 118 P HA 0.176 nan 4.420 nan 0.000 0.281 118 P C -0.331 176.940 177.300 -0.048 0.000 1.252 118 P CA -0.031 63.037 63.100 -0.053 0.000 0.778 118 P CB 0.866 32.394 31.700 -0.287 0.000 0.895 119 S N 1.618 117.332 115.700 0.025 0.000 2.560 119 S HA 0.196 4.665 4.470 -0.002 0.000 0.284 119 S C 0.367 174.817 174.600 -0.251 0.000 1.327 119 S CA -0.318 57.800 58.200 -0.136 0.000 1.055 119 S CB 0.197 63.406 63.200 0.015 0.000 0.868 119 S HN 0.252 nan 8.310 nan 0.000 0.506 120 V N 4.381 123.968 119.914 -0.545 0.000 2.407 120 V HA 0.514 4.633 4.120 -0.002 0.000 0.291 120 V C -0.818 174.901 176.094 -0.624 0.000 1.018 120 V CA -0.554 61.513 62.300 -0.389 0.000 0.842 120 V CB 0.478 32.151 31.823 -0.250 0.000 0.996 120 V HN 0.733 nan 8.190 nan 0.000 0.426 121 F N 4.584 124.512 119.950 -0.037 0.000 2.556 121 F HA 0.766 5.292 4.527 -0.002 0.000 0.327 121 F C -0.071 175.633 175.800 -0.160 0.000 1.059 121 F CA -0.914 57.004 58.000 -0.136 0.000 0.953 121 F CB 2.026 40.952 39.000 -0.123 0.000 1.227 121 F HN 0.348 nan 8.300 nan 0.000 0.478 122 I N 0.989 121.465 120.570 -0.156 0.000 2.802 122 I HA 0.592 4.761 4.170 -0.002 0.000 0.298 122 I C -1.977 173.929 176.117 -0.352 0.000 1.176 122 I CA -0.675 60.606 61.300 -0.031 0.000 1.025 122 I CB 2.012 40.126 38.000 0.189 0.000 1.243 122 I HN 0.471 nan 8.210 nan 0.000 0.424 123 F N 6.430 126.497 119.950 0.196 0.000 2.562 123 F HA 0.552 5.078 4.527 -0.002 0.000 0.319 123 F C -2.420 173.346 175.800 -0.057 0.000 1.154 123 F CA -1.885 56.130 58.000 0.026 0.000 0.931 123 F CB 1.561 40.583 39.000 0.036 0.000 1.198 123 F HN 0.201 nan 8.300 nan 0.000 0.444 124 P HA 0.241 nan 4.420 nan 0.000 0.276 124 P C -2.519 174.680 177.300 -0.167 0.000 1.252 124 P CA -1.369 61.475 63.100 -0.427 0.000 0.802 124 P CB -0.002 31.140 31.700 -0.930 0.000 1.035 125 P HA -0.000 nan 4.420 nan 0.000 0.268 125 P C -0.222 176.981 177.300 -0.161 0.000 1.208 125 P CA 0.179 63.138 63.100 -0.235 0.000 0.777 125 P CB 0.262 31.687 31.700 -0.458 0.000 0.875 126 S N 0.466 116.095 115.700 -0.119 0.000 2.632 126 S HA 0.146 4.615 4.470 -0.002 0.000 0.267 126 S C 0.909 175.470 174.600 -0.066 0.000 1.276 126 S CA -0.544 57.609 58.200 -0.078 0.000 0.998 126 S CB 0.472 63.632 63.200 -0.066 0.000 0.953 126 S HN 0.369 nan 8.310 nan 0.000 0.547 127 D N 1.427 121.804 120.400 -0.038 0.000 2.123 127 D HA -0.128 4.511 4.640 -0.002 0.000 0.196 127 D C 1.698 177.982 176.300 -0.027 0.000 0.992 127 D CA 1.722 55.709 54.000 -0.021 0.000 0.833 127 D CB -0.448 40.345 40.800 -0.010 0.000 0.954 127 D HN 0.724 nan 8.370 nan 0.000 0.455 128 E N 0.996 121.176 120.200 -0.033 0.000 2.048 128 E HA -0.228 4.121 4.350 -0.002 0.000 0.202 128 E C 2.060 178.636 176.600 -0.042 0.000 1.021 128 E CA 1.173 57.552 56.400 -0.034 0.000 0.825 128 E CB -0.350 29.328 29.700 -0.037 0.000 0.756 128 E HN 0.339 nan 8.360 nan 0.000 0.454 129 Q N 0.029 119.794 119.800 -0.058 0.000 2.124 129 Q HA -0.164 4.175 4.340 -0.002 0.000 0.202 129 Q C 2.161 178.121 176.000 -0.068 0.000 0.977 129 Q CA 1.091 56.852 55.803 -0.069 0.000 0.850 129 Q CB -0.073 28.607 28.738 -0.096 0.000 0.901 129 Q HN 0.315 nan 8.270 nan 0.000 0.429 130 L N 0.425 121.607 121.223 -0.068 0.000 2.056 130 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 130 L C 2.466 179.326 176.870 -0.016 0.000 1.078 130 L CA 1.244 56.057 54.840 -0.045 0.000 0.749 130 L CB -0.338 41.708 42.059 -0.021 0.000 0.901 130 L HN 0.130 nan 8.230 nan 0.000 0.433 131 K N 0.573 120.964 120.400 -0.015 0.000 2.362 131 K HA -0.165 4.154 4.320 -0.002 0.000 0.202 131 K C 1.679 178.272 176.600 -0.011 0.000 1.045 131 K CA 1.584 57.866 56.287 -0.008 0.000 0.936 131 K CB -0.110 32.384 32.500 -0.010 0.000 0.747 131 K HN 0.362 nan 8.250 nan 0.000 0.467 132 S N -2.122 113.566 115.700 -0.019 0.000 2.554 132 S HA 0.290 4.759 4.470 -0.002 0.000 0.226 132 S C 1.126 175.717 174.600 -0.016 0.000 0.980 132 S CA -0.060 58.129 58.200 -0.018 0.000 0.939 132 S CB 0.458 63.644 63.200 -0.023 0.000 0.832 132 S HN 0.477 nan 8.310 nan 0.000 0.486 133 G N 0.618 109.411 108.800 -0.013 0.000 2.141 133 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.231 133 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.231 133 G C 0.032 174.924 174.900 -0.013 0.000 0.984 133 G CA 0.092 45.188 45.100 -0.005 0.000 0.660 133 G HN 0.806 nan 8.290 nan 0.000 0.525 134 T N -0.712 113.820 114.554 -0.036 0.000 2.906 134 T HA 0.850 5.199 4.350 -0.002 0.000 0.295 134 T C -0.325 174.307 174.700 -0.113 0.000 1.075 134 T CA 0.081 62.147 62.100 -0.056 0.000 1.005 134 T CB 2.359 71.196 68.868 -0.051 0.000 1.136 134 T HN 1.633 nan 8.240 nan 0.000 0.498 135 A N 1.336 124.067 122.820 -0.149 0.000 2.375 135 A HA 0.743 5.062 4.320 -0.002 0.000 0.295 135 A C -0.513 176.925 177.584 -0.244 0.000 1.066 135 A CA -0.746 51.115 52.037 -0.293 0.000 0.722 135 A CB 1.231 19.942 19.000 -0.481 0.000 1.206 135 A HN 0.642 nan 8.150 nan 0.000 0.435 136 S N 1.139 116.697 115.700 -0.237 0.000 2.552 136 S HA 0.560 5.029 4.470 -0.002 0.000 0.314 136 S C -0.458 174.050 174.600 -0.154 0.000 1.099 136 S CA -0.488 57.610 58.200 -0.170 0.000 1.070 136 S CB 1.430 64.567 63.200 -0.106 0.000 0.998 136 S HN 0.658 nan 8.310 nan 0.000 0.474 137 V N 3.775 123.597 119.914 -0.153 0.000 2.370 137 V HA 0.484 4.603 4.120 -0.002 0.000 0.283 137 V C -0.221 175.969 176.094 0.159 0.000 1.023 137 V CA -0.697 61.607 62.300 0.007 0.000 0.857 137 V CB 1.405 33.216 31.823 -0.019 0.000 0.985 137 V HN 0.643 nan 8.190 nan 0.000 0.443 138 V N 4.147 124.281 119.914 0.367 0.000 2.417 138 V HA 0.355 4.474 4.120 -0.002 0.000 0.291 138 V C 0.002 176.481 176.094 0.642 0.000 1.024 138 V CA -0.446 62.134 62.300 0.467 0.000 0.861 138 V CB 1.700 33.718 31.823 0.326 0.000 0.985 138 V HN 1.032 nan 8.190 nan 0.000 0.436 139 c N 7.000 125.980 118.600 0.634 0.000 2.341 139 c HA 0.783 5.353 4.570 -0.002 0.000 0.338 139 c C -0.382 173.905 174.090 0.328 0.000 1.257 139 c CA -0.597 55.953 56.329 0.368 0.000 1.883 139 c CB 0.488 43.027 42.510 0.047 0.000 2.334 139 c HN 0.816 nan 8.230 nan 0.000 0.524 140 L N 7.052 128.480 121.223 0.342 0.000 2.319 140 L HA 0.724 5.063 4.340 -0.002 0.000 0.281 140 L C -1.247 175.830 176.870 0.345 0.000 1.005 140 L CA -0.126 54.939 54.840 0.375 0.000 0.828 140 L CB 1.140 43.488 42.059 0.482 0.000 1.227 140 L HN 0.566 nan 8.230 nan 0.000 0.415 141 L N 5.746 127.140 121.223 0.285 0.000 2.272 141 L HA 0.530 4.869 4.340 -0.002 0.000 0.289 141 L C 0.016 177.148 176.870 0.437 0.000 1.032 141 L CA 0.127 55.119 54.840 0.254 0.000 0.810 141 L CB 1.135 43.250 42.059 0.093 0.000 1.205 141 L HN 0.667 nan 8.230 nan 0.000 0.422 142 N N 2.941 121.899 118.700 0.430 0.000 2.321 142 N HA 0.254 4.993 4.740 -0.002 0.000 0.299 142 N C -0.837 174.869 175.510 0.326 0.000 1.048 142 N CA -0.470 52.810 53.050 0.383 0.000 0.836 142 N CB 1.226 39.961 38.487 0.414 0.000 1.269 142 N HN 0.515 nan 8.380 nan 0.000 0.486 143 N N 1.845 120.652 118.700 0.179 0.000 2.641 143 N HA -0.213 4.527 4.740 -0.002 0.000 0.267 143 N C -1.350 174.255 175.510 0.159 0.000 1.087 143 N CA 0.964 54.068 53.050 0.091 0.000 0.731 143 N CB -1.462 37.084 38.487 0.100 0.000 0.886 143 N HN 0.481 nan 8.380 nan 0.000 0.547 144 F N -1.321 118.690 119.950 0.102 0.000 2.611 144 F HA 0.840 5.366 4.527 -0.002 0.000 0.324 144 F C -0.594 175.395 175.800 0.314 0.000 1.061 144 F CA -1.339 56.699 58.000 0.064 0.000 0.954 144 F CB 1.600 40.452 39.000 -0.246 0.000 1.301 144 F HN 0.036 nan 8.300 nan 0.000 0.482 145 Y N 2.238 122.828 120.300 0.484 0.000 2.474 145 Y HA 0.485 5.034 4.550 -0.002 0.000 0.326 145 Y C -2.951 173.245 175.900 0.493 0.000 1.160 145 Y CA -2.089 56.288 58.100 0.462 0.000 1.056 145 Y CB 2.290 40.882 38.460 0.220 0.000 1.330 145 Y HN 0.550 nan 8.280 nan 0.000 0.447 146 P HA 0.120 nan 4.420 nan 0.000 0.293 146 P C 0.029 177.391 177.300 0.105 0.000 1.298 146 P CA 0.108 62.760 63.100 -0.746 0.000 0.757 146 P CB 1.068 32.415 31.700 -0.588 0.000 1.262 147 R N 0.082 120.555 120.500 -0.044 0.000 2.092 147 R HA -0.060 4.279 4.340 -0.002 0.000 0.231 147 R C 1.046 177.445 176.300 0.164 0.000 1.119 147 R CA 1.239 57.258 56.100 -0.136 0.000 0.970 147 R CB -1.025 28.987 30.300 -0.480 0.000 0.864 147 R HN 0.480 nan 8.270 nan 0.000 0.440 148 E N 0.360 120.586 120.200 0.044 0.000 2.366 148 E HA 0.304 4.653 4.350 -0.002 0.000 0.266 148 E C -1.368 175.248 176.600 0.028 0.000 1.015 148 E CA 0.425 56.829 56.400 0.007 0.000 0.906 148 E CB 0.679 30.343 29.700 -0.060 0.000 0.979 148 E HN 0.440 nan 8.360 nan 0.000 0.443 149 A N 4.787 127.603 122.820 -0.006 0.000 2.594 149 A HA 0.448 4.767 4.320 -0.002 0.000 0.295 149 A C -1.276 176.267 177.584 -0.069 0.000 1.071 149 A CA -0.796 51.198 52.037 -0.073 0.000 0.685 149 A CB 1.637 20.471 19.000 -0.277 0.000 1.285 149 A HN 0.556 nan 8.150 nan 0.000 0.405 150 K N 1.476 121.827 120.400 -0.082 0.000 2.394 150 K HA 0.636 4.955 4.320 -0.002 0.000 0.260 150 K C -1.702 174.841 176.600 -0.094 0.000 0.967 150 K CA -0.369 55.878 56.287 -0.067 0.000 0.855 150 K CB 1.572 34.038 32.500 -0.056 0.000 1.101 150 K HN 0.455 nan 8.250 nan 0.000 0.433 151 V N 5.117 124.981 119.914 -0.083 0.000 2.378 151 V HA 0.281 4.400 4.120 -0.002 0.000 0.288 151 V C -0.581 175.437 176.094 -0.126 0.000 1.016 151 V CA -0.732 61.486 62.300 -0.136 0.000 0.840 151 V CB 1.458 33.212 31.823 -0.116 0.000 0.994 151 V HN 0.790 nan 8.190 nan 0.000 0.431 152 Q N 3.176 122.866 119.800 -0.182 0.000 2.309 152 Q HA 0.459 4.798 4.340 -0.002 0.000 0.264 152 Q C -1.498 174.377 176.000 -0.208 0.000 1.008 152 Q CA -0.545 55.190 55.803 -0.114 0.000 0.853 152 Q CB 2.757 31.457 28.738 -0.064 0.000 1.314 152 Q HN 0.695 nan 8.270 nan 0.000 0.448 153 W N 2.322 123.621 121.300 -0.001 0.000 2.433 153 W HA 0.381 5.040 4.660 -0.002 0.000 0.315 153 W C -0.099 176.395 176.519 -0.041 0.000 1.087 153 W CA -0.491 56.854 57.345 -0.001 0.000 1.205 153 W CB 1.187 30.666 29.460 0.032 0.000 1.288 153 W HN 0.153 nan 8.180 nan 0.000 0.504 154 K N 2.897 123.399 120.400 0.170 0.000 2.378 154 K HA 0.685 5.004 4.320 -0.002 0.000 0.252 154 K C -1.421 175.146 176.600 -0.055 0.000 0.931 154 K CA -1.165 55.137 56.287 0.024 0.000 0.794 154 K CB 2.663 35.139 32.500 -0.039 0.000 1.181 154 K HN 0.176 nan 8.250 nan 0.000 0.425 155 V N 2.592 122.385 119.914 -0.202 0.000 2.443 155 V HA 0.073 4.192 4.120 -0.002 0.000 0.293 155 V C -0.622 175.196 176.094 -0.460 0.000 1.021 155 V CA -0.646 61.362 62.300 -0.486 0.000 0.848 155 V CB 1.327 32.810 31.823 -0.566 0.000 0.998 155 V HN 0.832 nan 8.190 nan 0.000 0.424 156 D N 4.019 124.170 120.400 -0.414 0.000 2.702 156 D HA -0.236 4.403 4.640 -0.002 0.000 0.233 156 D C 0.774 176.972 176.300 -0.169 0.000 1.164 156 D CA 1.502 55.358 54.000 -0.240 0.000 0.638 156 D CB -1.001 39.697 40.800 -0.169 0.000 1.041 156 D HN 0.978 nan 8.370 nan 0.000 0.422 157 N N -2.927 115.679 118.700 -0.156 0.000 2.828 157 N HA -0.242 4.497 4.740 -0.002 0.000 0.248 157 N C -0.181 175.274 175.510 -0.092 0.000 1.044 157 N CA 1.116 54.103 53.050 -0.105 0.000 0.851 157 N CB -0.726 37.715 38.487 -0.077 0.000 1.136 157 N HN 0.533 nan 8.380 nan 0.000 0.572 158 A N 0.237 122.985 122.820 -0.120 0.000 2.292 158 A HA 0.654 4.973 4.320 -0.002 0.000 0.319 158 A C -0.029 177.515 177.584 -0.066 0.000 1.206 158 A CA -0.489 51.492 52.037 -0.093 0.000 0.835 158 A CB 0.775 19.705 19.000 -0.117 0.000 1.164 158 A HN 0.227 nan 8.150 nan 0.000 0.505 159 L N 2.269 123.472 121.223 -0.033 0.000 2.410 159 L HA 0.250 4.589 4.340 -0.002 0.000 0.273 159 L C 0.050 176.929 176.870 0.015 0.000 1.152 159 L CA 0.532 55.373 54.840 0.001 0.000 0.855 159 L CB 0.567 42.627 42.059 0.002 0.000 1.129 159 L HN 0.684 nan 8.230 nan 0.000 0.463 160 Q N 3.331 123.167 119.800 0.060 0.000 2.214 160 Q HA 0.577 4.916 4.340 -0.002 0.000 0.251 160 Q C -0.866 175.176 176.000 0.071 0.000 0.936 160 Q CA -0.426 55.414 55.803 0.062 0.000 0.894 160 Q CB 1.702 30.493 28.738 0.088 0.000 1.252 160 Q HN 0.759 nan 8.270 nan 0.000 0.448 161 S N -0.970 114.758 115.700 0.047 0.000 2.564 161 S HA 0.674 5.143 4.470 -0.002 0.000 0.274 161 S C 0.508 175.129 174.600 0.034 0.000 1.124 161 S CA -0.228 57.999 58.200 0.046 0.000 0.869 161 S CB 1.883 65.103 63.200 0.033 0.000 1.105 161 S HN 0.863 nan 8.310 nan 0.000 0.472 162 G N 1.981 110.803 108.800 0.036 0.000 2.212 162 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.266 162 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.266 162 G C 0.215 175.124 174.900 0.016 0.000 0.978 162 G CA 0.601 45.716 45.100 0.025 0.000 0.632 162 G HN 0.899 nan 8.290 nan 0.000 0.537 163 N N -0.098 118.607 118.700 0.008 0.000 2.197 163 N HA 0.315 5.054 4.740 -0.002 0.000 0.228 163 N C 0.331 175.806 175.510 -0.057 0.000 1.212 163 N CA 0.760 53.797 53.050 -0.022 0.000 0.883 163 N CB 0.193 38.663 38.487 -0.029 0.000 1.107 163 N HN 0.902 nan 8.380 nan 0.000 0.519 164 S N 0.069 115.764 115.700 -0.010 0.000 2.600 164 S HA 0.684 5.153 4.470 -0.002 0.000 0.300 164 S C -0.819 173.824 174.600 0.071 0.000 1.087 164 S CA -0.719 57.486 58.200 0.009 0.000 0.965 164 S CB 2.107 65.377 63.200 0.116 0.000 1.089 164 S HN 0.332 nan 8.310 nan 0.000 0.496 165 Q N 0.406 120.264 119.800 0.097 0.000 2.284 165 Q HA 0.534 4.873 4.340 -0.002 0.000 0.269 165 Q C -1.584 174.495 176.000 0.131 0.000 1.026 165 Q CA -0.771 55.089 55.803 0.095 0.000 0.831 165 Q CB 1.711 30.483 28.738 0.056 0.000 1.322 165 Q HN 0.745 nan 8.270 nan 0.000 0.419 166 E N 1.089 121.362 120.200 0.122 0.000 2.250 166 E HA 0.579 4.928 4.350 -0.002 0.000 0.269 166 E C -1.022 175.641 176.600 0.105 0.000 1.018 166 E CA -0.903 55.575 56.400 0.130 0.000 0.873 166 E CB 1.994 31.768 29.700 0.124 0.000 1.134 166 E HN 0.526 nan 8.360 nan 0.000 0.403 167 S N 1.145 116.914 115.700 0.114 0.000 2.668 167 S HA 0.358 4.827 4.470 -0.002 0.000 0.277 167 S C -1.122 173.544 174.600 0.111 0.000 1.170 167 S CA -0.677 57.580 58.200 0.095 0.000 0.994 167 S CB 0.869 64.116 63.200 0.079 0.000 1.051 167 S HN 0.269 nan 8.310 nan 0.000 0.484 168 V N 3.993 123.968 119.914 0.101 0.000 2.713 168 V HA 0.658 4.777 4.120 -0.002 0.000 0.307 168 V C 0.887 177.044 176.094 0.105 0.000 1.052 168 V CA -0.692 61.677 62.300 0.115 0.000 0.967 168 V CB 1.843 33.719 31.823 0.089 0.000 1.019 168 V HN 0.973 nan 8.190 nan 0.000 0.459 169 T N 0.019 114.647 114.554 0.123 0.000 2.881 169 T HA 0.485 4.834 4.350 -0.002 0.000 0.278 169 T C -0.201 174.604 174.700 0.175 0.000 0.982 169 T CA -0.788 61.378 62.100 0.110 0.000 0.989 169 T CB 1.236 70.147 68.868 0.072 0.000 1.058 169 T HN 0.568 nan 8.240 nan 0.000 0.529 170 E N 0.765 121.041 120.200 0.127 0.000 2.374 170 E HA 0.114 4.463 4.350 -0.002 0.000 0.260 170 E C 0.200 176.831 176.600 0.052 0.000 1.101 170 E CA -0.382 56.111 56.400 0.156 0.000 0.907 170 E CB 0.603 30.359 29.700 0.093 0.000 1.014 170 E HN 0.750 nan 8.360 nan 0.000 0.427 171 Q N 1.590 121.362 119.800 -0.047 0.000 2.368 171 Q HA -0.150 4.189 4.340 -0.002 0.000 0.331 171 Q C -0.094 175.757 176.000 -0.249 0.000 1.086 171 Q CA 0.522 56.040 55.803 -0.475 0.000 1.031 171 Q CB 0.438 28.958 28.738 -0.364 0.000 1.125 171 Q HN 0.323 nan 8.270 nan 0.000 0.389 172 D N 1.578 121.813 120.400 -0.276 0.000 2.424 172 D HA -0.031 4.609 4.640 -0.002 0.000 0.244 172 D C 0.156 176.383 176.300 -0.123 0.000 1.134 172 D CA 0.318 54.226 54.000 -0.153 0.000 0.881 172 D CB 0.861 41.578 40.800 -0.138 0.000 1.191 172 D HN 0.668 nan 8.370 nan 0.000 0.445 173 S N 2.678 118.335 115.700 -0.072 0.000 2.671 173 S HA 0.045 4.514 4.470 -0.002 0.000 0.220 173 S C 1.144 175.720 174.600 -0.041 0.000 0.951 173 S CA -0.086 58.086 58.200 -0.048 0.000 0.932 173 S CB 0.575 63.764 63.200 -0.018 0.000 0.777 173 S HN 0.324 nan 8.310 nan 0.000 0.508 174 K N 1.801 122.169 120.400 -0.052 0.000 2.306 174 K HA 0.135 4.454 4.320 -0.002 0.000 0.200 174 K C 0.916 177.481 176.600 -0.058 0.000 1.083 174 K CA 1.224 57.485 56.287 -0.043 0.000 0.959 174 K CB 0.272 32.752 32.500 -0.033 0.000 0.994 174 K HN 0.470 nan 8.250 nan 0.000 0.492 175 D N -2.173 118.180 120.400 -0.078 0.000 2.500 175 D HA 0.152 4.791 4.640 -0.002 0.000 0.217 175 D C -0.433 175.782 176.300 -0.142 0.000 1.159 175 D CA 0.067 54.014 54.000 -0.088 0.000 0.828 175 D CB 0.543 41.306 40.800 -0.061 0.000 1.039 175 D HN -0.072 nan 8.370 nan 0.000 0.512 176 S N -0.765 114.825 115.700 -0.182 0.000 3.586 176 S HA -0.170 4.299 4.470 -0.002 0.000 0.309 176 S C 0.468 174.845 174.600 -0.371 0.000 1.195 176 S CA 1.027 59.059 58.200 -0.279 0.000 0.895 176 S CB -2.666 60.355 63.200 -0.299 0.000 0.983 176 S HN 0.854 nan 8.310 nan 0.000 0.563 177 T N -1.270 113.099 114.554 -0.309 0.000 2.944 177 T HA 0.775 5.124 4.350 -0.002 0.000 0.284 177 T C -0.101 174.294 174.700 -0.508 0.000 1.010 177 T CA -0.695 61.226 62.100 -0.297 0.000 1.025 177 T CB 1.136 69.932 68.868 -0.121 0.000 1.079 177 T HN 0.180 nan 8.240 nan 0.000 0.516 178 Y N -0.361 119.731 120.300 -0.347 0.000 2.618 178 Y HA 0.691 5.240 4.550 -0.002 0.000 0.326 178 Y C 0.704 176.289 175.900 -0.525 0.000 1.168 178 Y CA -0.779 57.027 58.100 -0.490 0.000 1.269 178 Y CB 2.025 40.056 38.460 -0.714 0.000 1.388 178 Y HN 0.811 nan 8.280 nan 0.000 0.528 179 S N 0.954 116.586 115.700 -0.113 0.000 2.547 179 S HA 0.638 5.107 4.470 -0.002 0.000 0.270 179 S C -1.918 172.805 174.600 0.205 0.000 1.150 179 S CA -0.819 57.430 58.200 0.083 0.000 0.850 179 S CB 1.990 65.249 63.200 0.099 0.000 1.118 179 S HN 0.606 nan 8.310 nan 0.000 0.461 180 L N 1.913 123.340 121.223 0.341 0.000 2.472 180 L HA 0.814 5.153 4.340 -0.002 0.000 0.260 180 L C -0.902 176.115 176.870 0.244 0.000 0.963 180 L CA -0.340 54.674 54.840 0.290 0.000 0.829 180 L CB 2.056 44.340 42.059 0.375 0.000 1.348 180 L HN 0.823 nan 8.230 nan 0.000 0.408 181 S N 2.012 117.831 115.700 0.197 0.000 2.509 181 S HA 0.664 5.133 4.470 -0.002 0.000 0.297 181 S C -0.530 174.201 174.600 0.218 0.000 1.118 181 S CA -0.561 57.762 58.200 0.206 0.000 1.074 181 S CB 1.731 65.030 63.200 0.166 0.000 1.038 181 S HN 0.683 nan 8.310 nan 0.000 0.498 182 S N 1.998 117.870 115.700 0.286 0.000 2.498 182 S HA 0.618 5.087 4.470 -0.002 0.000 0.317 182 S C -0.854 174.042 174.600 0.494 0.000 1.090 182 S CA -0.457 57.971 58.200 0.380 0.000 1.089 182 S CB 0.711 64.162 63.200 0.419 0.000 0.997 182 S HN 0.806 nan 8.310 nan 0.000 0.470 183 T N 5.485 120.216 114.554 0.294 0.000 2.792 183 T HA 0.449 4.798 4.350 -0.002 0.000 0.280 183 T C -0.779 173.865 174.700 -0.093 0.000 0.990 183 T CA -0.412 61.770 62.100 0.138 0.000 0.960 183 T CB 1.052 69.965 68.868 0.075 0.000 0.939 183 T HN 0.590 nan 8.240 nan 0.000 0.439 184 L N 4.578 125.550 121.223 -0.418 0.000 2.289 184 L HA 0.680 5.019 4.340 -0.002 0.000 0.285 184 L C 0.183 176.855 176.870 -0.329 0.000 1.049 184 L CA 0.005 54.453 54.840 -0.654 0.000 0.804 184 L CB 1.117 42.344 42.059 -1.387 0.000 1.195 184 L HN 0.756 nan 8.230 nan 0.000 0.428 185 T N 4.018 118.446 114.554 -0.209 0.000 2.809 185 T HA 0.775 5.124 4.350 -0.002 0.000 0.284 185 T C -0.598 174.059 174.700 -0.072 0.000 0.992 185 T CA -0.604 61.425 62.100 -0.119 0.000 0.957 185 T CB 0.634 69.457 68.868 -0.076 0.000 0.942 185 T HN 0.509 nan 8.240 nan 0.000 0.439 186 L N 1.855 123.050 121.223 -0.047 0.000 2.409 186 L HA 0.697 5.036 4.340 -0.002 0.000 0.255 186 L C 0.369 177.249 176.870 0.016 0.000 1.027 186 L CA -1.402 53.448 54.840 0.018 0.000 0.834 186 L CB 2.324 44.446 42.059 0.104 0.000 1.426 186 L HN 0.833 nan 8.230 nan 0.000 0.411 187 S N -0.796 114.931 115.700 0.046 0.000 2.585 187 S HA 0.153 4.622 4.470 -0.002 0.000 0.273 187 S C 0.802 175.451 174.600 0.082 0.000 1.339 187 S CA -0.441 57.785 58.200 0.043 0.000 1.028 187 S CB 1.290 64.515 63.200 0.042 0.000 0.906 187 S HN 0.770 nan 8.310 nan 0.000 0.528 188 K N 1.410 121.848 120.400 0.062 0.000 2.074 188 K HA -0.207 4.113 4.320 -0.002 0.000 0.209 188 K C 2.229 178.912 176.600 0.139 0.000 1.048 188 K CA 1.502 57.853 56.287 0.107 0.000 0.926 188 K CB -0.896 31.641 32.500 0.063 0.000 0.713 188 K HN 0.808 nan 8.250 nan 0.000 0.444 189 A N 1.521 124.391 122.820 0.083 0.000 1.883 189 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 189 A C 1.755 179.376 177.584 0.061 0.000 1.186 189 A CA 2.175 54.247 52.037 0.058 0.000 0.624 189 A CB -0.629 18.391 19.000 0.034 0.000 0.822 189 A HN 0.401 nan 8.150 nan 0.000 0.444 190 D N -2.003 118.456 120.400 0.098 0.000 2.117 190 D HA -0.119 4.520 4.640 -0.002 0.000 0.198 190 D C 1.701 178.128 176.300 0.212 0.000 0.982 190 D CA 1.381 55.455 54.000 0.123 0.000 0.828 190 D CB -0.472 40.425 40.800 0.162 0.000 0.967 190 D HN 0.555 nan 8.370 nan 0.000 0.464 191 Y N 1.873 122.253 120.300 0.133 0.000 2.256 191 Y HA -0.158 4.391 4.550 -0.002 0.000 0.288 191 Y C 1.569 177.590 175.900 0.202 0.000 1.155 191 Y CA 1.495 59.712 58.100 0.196 0.000 1.203 191 Y CB 0.005 38.495 38.460 0.051 0.000 0.980 191 Y HN 0.020 nan 8.280 nan 0.000 0.530 192 E N -0.550 119.661 120.200 0.018 0.000 2.489 192 E HA -0.038 4.311 4.350 -0.002 0.000 0.193 192 E C 1.385 177.907 176.600 -0.130 0.000 1.057 192 E CA 0.075 56.416 56.400 -0.098 0.000 0.866 192 E CB 0.083 29.786 29.700 0.005 0.000 0.916 192 E HN 0.412 nan 8.360 nan 0.000 0.500 193 K N 0.169 120.443 120.400 -0.211 0.000 2.487 193 K HA 0.063 4.382 4.320 -0.002 0.000 0.192 193 K C -0.279 175.945 176.600 -0.626 0.000 1.027 193 K CA 0.394 56.419 56.287 -0.436 0.000 1.054 193 K CB 0.230 32.373 32.500 -0.595 0.000 0.824 193 K HN 0.162 nan 8.250 nan 0.000 0.510 194 H N -1.921 117.119 119.070 -0.049 0.000 2.961 194 H HA 0.193 4.748 4.556 -0.001 0.000 0.371 194 H C 0.217 175.500 175.328 -0.074 0.000 1.190 194 H CA -0.827 55.158 56.048 -0.104 0.000 1.138 194 H CB 2.174 31.812 29.762 -0.207 0.000 1.816 194 H HN -0.240 nan 8.280 nan 0.000 0.551 195 K N 0.884 121.293 120.400 0.015 0.000 2.286 195 K HA 0.234 4.553 4.320 -0.002 0.000 0.203 195 K C -0.372 176.224 176.600 -0.008 0.000 1.078 195 K CA 0.427 56.731 56.287 0.029 0.000 0.957 195 K CB 0.843 33.351 32.500 0.014 0.000 1.018 195 K HN 0.265 nan 8.250 nan 0.000 0.484 196 V N 2.713 122.506 119.914 -0.203 0.000 2.350 196 V HA 0.242 4.361 4.120 -0.002 0.000 0.276 196 V C -1.258 174.540 176.094 -0.493 0.000 1.028 196 V CA -0.608 61.550 62.300 -0.237 0.000 0.860 196 V CB 0.681 32.408 31.823 -0.159 0.000 0.990 196 V HN 0.119 nan 8.190 nan 0.000 0.453 197 Y N 3.242 123.282 120.300 -0.433 0.000 2.334 197 Y HA 0.735 5.284 4.550 -0.002 0.000 0.336 197 Y C 0.361 176.113 175.900 -0.248 0.000 0.960 197 Y CA -0.475 57.401 58.100 -0.373 0.000 1.164 197 Y CB 1.913 39.991 38.460 -0.636 0.000 1.155 197 Y HN 0.693 nan 8.280 nan 0.000 0.478 198 A N 2.230 125.093 122.820 0.071 0.000 2.393 198 A HA 0.641 4.960 4.320 -0.002 0.000 0.306 198 A C -1.421 176.084 177.584 -0.131 0.000 1.050 198 A CA -0.717 51.308 52.037 -0.019 0.000 0.724 198 A CB 0.964 19.921 19.000 -0.072 0.000 1.248 198 A HN 0.828 nan 8.150 nan 0.000 0.424 199 c N 2.158 120.559 118.600 -0.332 0.000 2.298 199 c HA 0.688 5.257 4.570 -0.002 0.000 0.323 199 c C -0.226 173.634 174.090 -0.383 0.000 1.284 199 c CA -0.278 55.646 56.329 -0.675 0.000 1.577 199 c CB -0.159 41.883 42.510 -0.780 0.000 2.249 199 c HN 0.874 nan 8.230 nan 0.000 0.497 200 E N 4.235 124.227 120.200 -0.346 0.000 2.129 200 E HA 0.534 4.883 4.350 -0.002 0.000 0.268 200 E C -1.306 175.172 176.600 -0.203 0.000 0.900 200 E CA -0.289 55.981 56.400 -0.217 0.000 0.755 200 E CB 1.703 31.311 29.700 -0.154 0.000 1.117 200 E HN 0.627 nan 8.360 nan 0.000 0.410 201 V N 3.999 123.808 119.914 -0.176 0.000 2.384 201 V HA 0.309 4.428 4.120 -0.002 0.000 0.287 201 V C 0.122 176.144 176.094 -0.119 0.000 1.020 201 V CA -0.605 61.596 62.300 -0.166 0.000 0.850 201 V CB 1.539 33.251 31.823 -0.185 0.000 0.987 201 V HN 0.764 nan 8.190 nan 0.000 0.436 202 T N 1.411 115.905 114.554 -0.100 0.000 2.823 202 T HA 0.660 5.009 4.350 -0.002 0.000 0.279 202 T C -0.795 173.887 174.700 -0.031 0.000 0.998 202 T CA -0.611 61.450 62.100 -0.065 0.000 0.994 202 T CB 1.690 70.520 68.868 -0.065 0.000 0.960 202 T HN 0.784 nan 8.240 nan 0.000 0.448 203 H N 2.158 121.148 119.070 -0.133 0.000 3.029 203 H HA 0.199 4.754 4.556 -0.002 0.000 0.358 203 H C 0.517 175.797 175.328 -0.080 0.000 1.129 203 H CA -0.499 55.466 56.048 -0.139 0.000 1.230 203 H CB 2.388 32.033 29.762 -0.196 0.000 1.827 203 H HN 0.781 nan 8.280 nan 0.000 0.530 204 Q N 2.956 122.436 119.800 -0.534 0.000 2.242 204 Q HA -0.113 4.226 4.340 -0.002 0.000 0.211 204 Q C 1.002 176.912 176.000 -0.150 0.000 0.992 204 Q CA 2.208 57.814 55.803 -0.328 0.000 0.889 204 Q CB -0.238 28.279 28.738 -0.367 0.000 0.913 204 Q HN 0.861 nan 8.270 nan 0.000 0.422 205 G N -0.149 108.636 108.800 -0.025 0.000 2.985 205 G HA2 0.219 4.178 3.960 -0.002 0.000 0.209 205 G HA3 0.219 4.178 3.960 -0.002 0.000 0.209 205 G C 0.340 175.322 174.900 0.137 0.000 1.165 205 G CA -0.307 44.895 45.100 0.169 0.000 0.776 205 G HN 0.176 nan 8.290 nan 0.000 0.541 206 L N 1.005 122.291 121.223 0.104 0.000 2.322 206 L HA 0.263 4.603 4.340 -0.002 0.000 0.279 206 L C 1.644 178.519 176.870 0.009 0.000 1.036 206 L CA -0.595 54.270 54.840 0.041 0.000 0.807 206 L CB 2.118 44.189 42.059 0.020 0.000 1.226 206 L HN 0.127 nan 8.230 nan 0.000 0.433 207 S N -0.368 115.332 115.700 0.000 0.000 2.481 207 S HA 0.042 4.511 4.470 -0.002 0.000 0.231 207 S C 0.515 175.104 174.600 -0.018 0.000 0.996 207 S CA 0.292 58.487 58.200 -0.008 0.000 0.942 207 S CB -0.216 62.980 63.200 -0.006 0.000 0.768 207 S HN 0.701 nan 8.310 nan 0.000 0.520 208 S N -0.304 115.383 115.700 -0.022 0.000 2.567 208 S HA 0.564 5.033 4.470 -0.002 0.000 0.270 208 S C -3.525 171.052 174.600 -0.038 0.000 1.152 208 S CA -1.590 56.592 58.200 -0.030 0.000 0.835 208 S CB 0.304 63.487 63.200 -0.029 0.000 1.115 208 S HN -0.032 nan 8.310 nan 0.000 0.459 209 P HA 0.073 nan 4.420 nan 0.000 0.257 209 P C -0.341 176.917 177.300 -0.070 0.000 1.162 209 P CA 0.078 63.140 63.100 -0.063 0.000 0.762 209 P CB 0.105 31.766 31.700 -0.065 0.000 0.753 210 V N 4.633 124.496 119.914 -0.085 0.000 2.432 210 V HA 0.301 4.421 4.120 -0.002 0.000 0.275 210 V C -0.144 175.881 176.094 -0.114 0.000 1.043 210 V CA 0.106 62.348 62.300 -0.096 0.000 0.925 210 V CB 0.941 32.699 31.823 -0.108 0.000 0.985 210 V HN 0.507 nan 8.190 nan 0.000 0.466 211 T N 7.619 122.111 114.554 -0.102 0.000 2.875 211 T HA 0.549 4.898 4.350 -0.002 0.000 0.284 211 T C -0.552 174.086 174.700 -0.103 0.000 0.995 211 T CA -0.631 61.402 62.100 -0.111 0.000 1.060 211 T CB 1.076 69.889 68.868 -0.091 0.000 0.967 211 T HN 0.680 nan 8.240 nan 0.000 0.476 212 K N 2.228 122.561 120.400 -0.111 0.000 2.397 212 K HA 0.673 4.992 4.320 -0.002 0.000 0.253 212 K C -0.435 176.155 176.600 -0.016 0.000 0.932 212 K CA -0.679 55.569 56.287 -0.065 0.000 0.795 212 K CB 2.126 34.577 32.500 -0.082 0.000 1.159 212 K HN 0.816 nan 8.250 nan 0.000 0.424 213 S N 1.256 116.982 115.700 0.043 0.000 2.685 213 S HA 0.887 5.356 4.470 -0.002 0.000 0.282 213 S C -0.842 173.874 174.600 0.194 0.000 1.159 213 S CA -0.779 57.450 58.200 0.049 0.000 0.833 213 S CB 1.467 64.653 63.200 -0.023 0.000 1.151 213 S HN 0.521 nan 8.310 nan 0.000 0.485 214 F N -1.489 118.548 119.950 0.145 0.000 2.773 214 F HA 0.674 5.200 4.527 -0.002 0.000 0.314 214 F C -1.875 174.033 175.800 0.180 0.000 1.160 214 F CA -1.081 57.001 58.000 0.137 0.000 0.920 214 F CB 0.745 39.827 39.000 0.136 0.000 1.323 214 F HN 0.519 nan 8.300 nan 0.000 0.457 215 N N 1.750 120.705 118.700 0.426 0.000 2.392 215 N HA 0.297 5.036 4.740 -0.002 0.000 0.283 215 N C -0.906 174.879 175.510 0.458 0.000 1.003 215 N CA -0.688 52.541 53.050 0.299 0.000 0.892 215 N CB 2.294 40.886 38.487 0.175 0.000 1.193 215 N HN 0.725 nan 8.380 nan 0.000 0.487 216 R N 0.676 121.421 120.500 0.407 0.000 2.566 216 R HA 0.013 4.352 4.340 -0.002 0.000 0.273 216 R C 1.088 177.517 176.300 0.216 0.000 0.981 216 R CA 1.489 57.798 56.100 0.348 0.000 1.091 216 R CB -0.049 30.300 30.300 0.082 0.000 0.924 216 R HN 0.862 nan 8.270 nan 0.000 0.411 217 G N 2.602 111.517 108.800 0.192 0.000 2.196 217 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.268 217 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.268 217 G C -0.133 174.825 174.900 0.097 0.000 0.975 217 G CA 0.844 46.015 45.100 0.118 0.000 0.648 217 G HN 0.664 nan 8.290 nan 0.000 0.538 218 E N -0.814 119.460 120.200 0.124 0.000 2.202 218 E HA 0.496 4.845 4.350 -0.002 0.000 0.272 218 E C -0.279 176.377 176.600 0.093 0.000 0.951 218 E CA -0.764 55.698 56.400 0.102 0.000 0.813 218 E CB 1.935 31.705 29.700 0.116 0.000 1.151 218 E HN 0.159 nan 8.360 nan 0.000 0.398 219 C N 2.382 121.722 119.300 0.067 0.000 2.435 219 C HA 0.492 4.951 4.460 -0.002 0.000 0.375 219 C C 0.670 175.704 174.990 0.075 0.000 1.281 219 C CA -0.317 58.732 59.018 0.053 0.000 1.963 219 C CB -0.820 26.937 27.740 0.028 0.000 2.490 219 C HN 0.770 nan 8.230 nan 0.000 0.557 220 A N 4.439 127.304 122.820 0.076 0.000 2.483 220 A HA 0.457 4.776 4.320 -0.002 0.000 0.238 220 A C 1.245 178.880 177.584 0.086 0.000 1.070 220 A CA 0.581 52.670 52.037 0.087 0.000 0.770 220 A CB 0.108 19.156 19.000 0.081 0.000 1.008 220 A HN 1.504 nan 8.150 nan 0.000 0.497 221 A N 2.224 125.096 122.820 0.087 0.000 1.877 221 A HA 0.145 4.465 4.320 -0.002 0.000 0.216 221 A C 2.314 179.962 177.584 0.107 0.000 1.186 221 A CA 2.160 54.255 52.037 0.097 0.000 0.620 221 A CB -1.065 17.978 19.000 0.071 0.000 0.822 221 A HN 1.833 nan 8.150 nan 0.000 0.443 222 A N -0.641 122.227 122.820 0.080 0.000 2.186 222 A HA -0.115 4.205 4.320 -0.002 0.000 0.219 222 A C 1.141 178.783 177.584 0.095 0.000 1.159 222 A CA 1.576 53.659 52.037 0.076 0.000 0.680 222 A CB -0.333 18.699 19.000 0.053 0.000 0.787 222 A HN 0.434 nan 8.150 nan 0.000 0.467 223 D N -1.762 118.695 120.400 0.096 0.000 2.427 223 D HA 0.112 4.751 4.640 -0.002 0.000 0.224 223 D C -0.157 176.192 176.300 0.081 0.000 1.157 223 D CA -0.397 53.649 54.000 0.077 0.000 0.828 223 D CB -0.361 40.467 40.800 0.046 0.000 0.974 223 D HN 0.534 nan 8.370 nan 0.000 0.498 224 Y N 2.444 122.756 120.300 0.020 0.000 2.969 224 Y HA -0.181 4.368 4.550 -0.002 0.000 0.339 224 Y C 0.095 176.004 175.900 0.017 0.000 1.272 224 Y CA 0.566 58.677 58.100 0.018 0.000 1.577 224 Y CB 0.301 38.771 38.460 0.017 0.000 1.234 224 Y HN -0.275 nan 8.280 nan 0.000 0.590 225 K N 5.402 125.299 120.400 -0.837 0.000 2.469 225 K HA 0.251 4.570 4.320 -0.002 0.000 0.254 225 K C -1.170 174.855 176.600 -0.958 0.000 0.939 225 K CA -0.907 55.006 56.287 -0.624 0.000 0.812 225 K CB 1.570 33.910 32.500 -0.267 0.000 1.301 225 K HN 0.688 nan 8.250 nan 0.000 0.433 226 D N 1.417 121.544 120.400 -0.455 0.000 2.362 226 D HA 0.054 4.693 4.640 -0.002 0.000 0.242 226 D C -0.284 175.923 176.300 -0.156 0.000 1.132 226 D CA 0.207 54.082 54.000 -0.209 0.000 0.907 226 D CB 0.842 41.657 40.800 0.025 0.000 1.195 226 D HN 0.239 nan 8.370 nan 0.000 0.429 227 D N 1.069 121.419 120.400 -0.084 0.000 2.372 227 D HA 0.148 4.787 4.640 -0.002 0.000 0.243 227 D C -0.103 176.181 176.300 -0.028 0.000 1.121 227 D CA 0.254 54.222 54.000 -0.052 0.000 0.898 227 D CB 0.779 41.565 40.800 -0.024 0.000 1.202 227 D HN 0.217 nan 8.370 nan 0.000 0.428 228 D N 0.000 120.385 120.400 -0.026 0.000 6.856 228 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 228 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 228 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 228 D HN 0.000 nan 8.370 nan 0.000 0.683