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 3hf9_1_K DATA FIRST_RESID 10 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AXXXXXXXXX XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQALL 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.614 176.600 0.024 0.000 1.382 10 E CA 0.000 56.412 56.400 0.020 0.000 0.976 10 E CB 0.000 29.708 29.700 0.013 0.000 0.812 11 Q N 1.537 121.348 119.800 0.017 0.000 2.123 11 Q HA 0.011 4.351 4.340 -0.000 0.000 0.199 11 Q C 1.947 177.955 176.000 0.014 0.000 0.966 11 Q CA 1.736 57.550 55.803 0.018 0.000 0.845 11 Q CB -0.035 28.710 28.738 0.013 0.000 0.907 11 Q HN 0.376 nan 8.270 nan 0.000 0.439 12 A N 1.061 123.882 122.820 0.000 0.000 1.940 12 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 12 A C 2.094 179.660 177.584 -0.031 0.000 1.176 12 A CA 1.614 53.640 52.037 -0.018 0.000 0.631 12 A CB -0.699 18.283 19.000 -0.029 0.000 0.814 12 A HN 0.655 nan 8.150 nan 0.000 0.446 13 M N -0.794 118.799 119.600 -0.012 0.000 2.117 13 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 13 M C 2.257 178.603 176.300 0.077 0.000 1.065 13 M CA 1.786 57.084 55.300 -0.004 0.000 1.114 13 M CB -0.139 32.508 32.600 0.078 0.000 1.361 13 M HN 0.388 nan 8.290 nan 0.000 0.408 14 R N -0.141 120.409 120.500 0.084 0.000 2.081 14 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 14 R C 2.222 178.564 176.300 0.070 0.000 1.131 14 R CA 1.915 58.075 56.100 0.100 0.000 0.960 14 R CB -0.487 29.855 30.300 0.070 0.000 0.856 14 R HN 0.577 nan 8.270 nan 0.000 0.436 15 E N 0.908 121.125 120.200 0.030 0.000 2.077 15 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 15 E C 1.963 178.561 176.600 -0.004 0.000 0.989 15 E CA 1.167 57.572 56.400 0.009 0.000 0.800 15 E CB 0.139 29.835 29.700 -0.006 0.000 0.746 15 E HN 0.234 nan 8.360 nan 0.000 0.452 16 R N -0.002 120.480 120.500 -0.029 0.000 2.081 16 R HA -0.080 4.259 4.340 -0.000 0.000 0.235 16 R C 2.681 178.992 176.300 0.018 0.000 1.131 16 R CA 1.300 57.357 56.100 -0.072 0.000 0.960 16 R CB -0.376 29.777 30.300 -0.245 0.000 0.856 16 R HN 0.066 nan 8.270 nan 0.000 0.436 17 S N 0.516 116.310 115.700 0.156 0.000 2.368 17 S HA -0.155 4.314 4.470 -0.000 0.000 0.225 17 S C 1.835 176.430 174.600 -0.008 0.000 1.030 17 S CA 1.146 59.498 58.200 0.254 0.000 0.999 17 S CB -0.058 63.379 63.200 0.394 0.000 0.844 17 S HN 0.235 nan 8.310 nan 0.000 0.459 18 E N 0.568 120.778 120.200 0.015 0.000 2.077 18 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 18 E C 2.076 178.640 176.600 -0.060 0.000 0.989 18 E CA 0.940 57.329 56.400 -0.018 0.000 0.800 18 E CB -0.446 29.257 29.700 0.005 0.000 0.746 18 E HN 0.475 nan 8.360 nan 0.000 0.452 19 L N 0.637 121.827 121.223 -0.055 0.000 2.083 19 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 19 L C 2.194 179.004 176.870 -0.100 0.000 1.083 19 L CA 1.969 56.774 54.840 -0.058 0.000 0.752 19 L CB -0.497 41.538 42.059 -0.040 0.000 0.899 19 L HN 0.026 nan 8.230 nan 0.000 0.433 20 A N -0.623 122.090 122.820 -0.179 0.000 1.855 20 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 20 A C 2.533 179.884 177.584 -0.388 0.000 1.191 20 A CA 1.632 53.485 52.037 -0.307 0.000 0.613 20 A CB -0.659 18.032 19.000 -0.516 0.000 0.829 20 A HN 0.433 nan 8.150 nan 0.000 0.442 21 R N -0.194 120.011 120.500 -0.491 0.000 2.152 21 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 21 R C 2.014 178.264 176.300 -0.085 0.000 1.117 21 R CA 1.625 57.580 56.100 -0.241 0.000 0.981 21 R CB -0.161 30.072 30.300 -0.111 0.000 0.870 21 R HN 0.544 nan 8.270 nan 0.000 0.451 22 K N -1.084 119.268 120.400 -0.080 0.000 2.007 22 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 22 K C 2.071 178.659 176.600 -0.020 0.000 1.047 22 K CA 1.206 57.473 56.287 -0.033 0.000 0.937 22 K CB -0.338 32.146 32.500 -0.028 0.000 0.718 22 K HN 0.258 nan 8.250 nan 0.000 0.438 23 G N 1.717 110.500 108.800 -0.028 0.000 2.469 23 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 23 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 23 G C 1.482 176.393 174.900 0.017 0.000 1.136 23 G CA 0.884 45.982 45.100 -0.003 0.000 0.759 23 G HN 0.164 nan 8.290 nan 0.000 0.562 24 I N 1.061 121.638 120.570 0.012 0.000 2.353 24 I HA -0.060 4.110 4.170 -0.000 0.000 0.248 24 I C 3.084 179.222 176.117 0.034 0.000 1.119 24 I CA 0.825 62.148 61.300 0.038 0.000 1.417 24 I CB -0.156 37.878 38.000 0.057 0.000 1.078 24 I HN 0.223 nan 8.210 nan 0.000 0.421 25 A N 0.736 123.571 122.820 0.024 0.000 2.209 25 A HA -0.063 4.257 4.320 -0.000 0.000 0.212 25 A C 2.106 179.704 177.584 0.022 0.000 1.158 25 A CA 0.918 52.969 52.037 0.024 0.000 0.742 25 A CB -0.474 18.538 19.000 0.020 0.000 0.790 25 A HN 0.369 nan 8.150 nan 0.000 0.472 26 R N -0.922 119.592 120.500 0.023 0.000 2.362 26 R HA 0.391 4.731 4.340 -0.000 0.000 0.227 26 R C 0.701 177.021 176.300 0.033 0.000 0.905 26 R CA 0.466 56.581 56.100 0.024 0.000 1.067 26 R CB 0.316 30.628 30.300 0.020 0.000 1.078 26 R HN 0.395 nan 8.270 nan 0.000 0.516 27 A N 1.228 124.072 122.820 0.041 0.000 2.252 27 A HA 0.392 4.711 4.320 -0.000 0.000 0.305 27 A C -0.284 177.324 177.584 0.041 0.000 1.097 27 A CA -0.690 51.379 52.037 0.053 0.000 0.849 27 A CB 0.578 19.623 19.000 0.074 0.000 1.142 27 A HN -0.069 nan 8.150 nan 0.000 0.499 28 K N 0.984 121.411 120.400 0.045 0.000 2.414 28 K HA 0.203 4.523 4.320 -0.000 0.000 0.272 28 K C 0.080 176.693 176.600 0.022 0.000 0.993 28 K CA 0.239 56.547 56.287 0.035 0.000 0.964 28 K CB 0.276 32.802 32.500 0.042 0.000 0.925 28 K HN 0.588 nan 8.250 nan 0.000 0.487 29 S N 0.575 116.287 115.700 0.021 0.000 2.610 29 S HA 0.447 4.917 4.470 -0.000 0.000 0.273 29 S C -0.039 174.572 174.600 0.018 0.000 1.274 29 S CA -0.884 57.326 58.200 0.017 0.000 1.023 29 S CB 1.196 64.409 63.200 0.021 0.000 0.962 29 S HN 0.316 nan 8.310 nan 0.000 0.523 30 V N 1.981 121.905 119.914 0.017 0.000 2.925 30 V HA 0.593 4.713 4.120 -0.000 0.000 0.311 30 V C -0.875 175.254 176.094 0.058 0.000 1.104 30 V CA -0.661 61.658 62.300 0.033 0.000 0.954 30 V CB 2.172 33.994 31.823 -0.001 0.000 1.022 30 V HN 0.651 nan 8.190 nan 0.000 0.427 31 V N 2.270 122.239 119.914 0.091 0.000 2.638 31 V HA 0.901 5.021 4.120 -0.000 0.000 0.306 31 V C -0.203 175.958 176.094 0.112 0.000 1.052 31 V CA -0.409 61.948 62.300 0.096 0.000 0.885 31 V CB 1.981 33.845 31.823 0.068 0.000 0.999 31 V HN 1.097 nan 8.190 nan 0.000 0.424 32 A N 5.944 128.810 122.820 0.077 0.000 2.359 32 A HA 0.978 5.298 4.320 -0.000 0.000 0.303 32 A C -1.053 176.529 177.584 -0.003 0.000 1.066 32 A CA -0.477 51.520 52.037 -0.068 0.000 0.730 32 A CB 1.280 20.224 19.000 -0.094 0.000 1.211 32 A HN 1.182 nan 8.150 nan 0.000 0.439 33 L N 0.139 121.362 121.223 -0.000 0.000 2.409 33 L HA 0.995 5.335 4.340 -0.000 0.000 0.262 33 L C -0.001 176.966 176.870 0.162 0.000 0.992 33 L CA -1.002 53.938 54.840 0.167 0.000 0.817 33 L CB 1.922 44.191 42.059 0.351 0.000 1.350 33 L HN 0.754 nan 8.230 nan 0.000 0.411 34 A N 1.791 124.737 122.820 0.210 0.000 2.388 34 A HA 0.651 4.971 4.320 -0.000 0.000 0.257 34 A C -0.839 176.894 177.584 0.249 0.000 1.095 34 A CA 0.047 52.167 52.037 0.139 0.000 0.791 34 A CB 0.035 19.095 19.000 0.100 0.000 1.029 34 A HN 0.991 nan 8.150 nan 0.000 0.489 35 Y N -1.829 118.499 120.300 0.047 0.000 2.644 35 Y HA 0.650 5.200 4.550 -0.000 0.000 0.338 35 Y C 0.847 176.748 175.900 0.001 0.000 1.119 35 Y CA -0.510 57.594 58.100 0.006 0.000 1.060 35 Y CB 0.936 39.380 38.460 -0.027 0.000 1.294 35 Y HN 0.673 nan 8.280 nan 0.000 0.472 36 A N 1.268 124.197 122.820 0.181 0.000 1.908 36 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 36 A C 2.003 179.547 177.584 -0.065 0.000 1.181 36 A CA 2.253 54.322 52.037 0.052 0.000 0.627 36 A CB -1.672 17.386 19.000 0.096 0.000 0.818 36 A HN 1.256 nan 8.150 nan 0.000 0.445 37 G N -1.500 107.335 108.800 0.059 0.000 2.418 37 G HA2 0.344 4.304 3.960 -0.000 0.000 0.217 37 G HA3 0.344 4.304 3.960 -0.000 0.000 0.217 37 G C 0.829 175.378 174.900 -0.586 0.000 1.158 37 G CA 1.237 46.334 45.100 -0.007 0.000 0.771 37 G HN 1.528 nan 8.290 nan 0.000 0.545 38 G N -2.021 105.827 108.800 -1.585 0.000 2.344 38 G HA2 0.333 4.293 3.960 -0.000 0.000 0.282 38 G HA3 0.333 4.293 3.960 -0.000 0.000 0.282 38 G C -1.518 172.758 174.900 -1.039 0.000 1.281 38 G CA -0.171 44.394 45.100 -0.893 0.000 0.877 38 G HN 0.466 nan 8.290 nan 0.000 0.494 39 V N 0.703 120.390 119.914 -0.378 0.000 2.583 39 V HA 0.548 4.668 4.120 -0.000 0.000 0.287 39 V C 0.079 176.146 176.094 -0.046 0.000 1.051 39 V CA -0.293 61.884 62.300 -0.205 0.000 1.010 39 V CB 1.198 32.883 31.823 -0.229 0.000 0.988 39 V HN 0.778 nan 8.190 nan 0.000 0.478 40 L N 6.070 127.314 121.223 0.035 0.000 2.307 40 L HA 0.641 4.981 4.340 -0.000 0.000 0.284 40 L C -1.005 175.728 176.870 -0.228 0.000 1.023 40 L CA 0.149 55.015 54.840 0.042 0.000 0.810 40 L CB 1.151 43.282 42.059 0.121 0.000 1.231 40 L HN 0.429 nan 8.230 nan 0.000 0.423 41 F N 4.810 124.833 119.950 0.122 0.000 2.444 41 F HA 0.662 5.189 4.527 -0.000 0.000 0.342 41 F C -0.257 175.584 175.800 0.069 0.000 1.121 41 F CA -0.680 57.381 58.000 0.102 0.000 0.997 41 F CB 1.919 41.000 39.000 0.135 0.000 1.130 41 F HN 0.123 nan 8.300 nan 0.000 0.454 42 V N 2.992 123.037 119.914 0.217 0.000 2.525 42 V HA 0.864 4.983 4.120 -0.000 0.000 0.299 42 V C -0.539 175.626 176.094 0.118 0.000 1.034 42 V CA -0.786 61.595 62.300 0.136 0.000 0.863 42 V CB 1.431 33.298 31.823 0.073 0.000 0.999 42 V HN 0.905 nan 8.190 nan 0.000 0.423 43 A N 3.798 126.679 122.820 0.103 0.000 2.454 43 A HA 0.884 5.204 4.320 -0.000 0.000 0.302 43 A C -0.531 177.089 177.584 0.060 0.000 1.079 43 A CA -0.786 51.296 52.037 0.074 0.000 0.731 43 A CB 1.490 20.532 19.000 0.070 0.000 1.299 43 A HN 0.927 nan 8.150 nan 0.000 0.413 44 E N 1.756 121.984 120.200 0.046 0.000 2.081 44 E HA 0.430 4.780 4.350 -0.000 0.000 0.281 44 E C -0.836 175.791 176.600 0.044 0.000 0.986 44 E CA -0.742 55.681 56.400 0.040 0.000 0.796 44 E CB 1.032 30.750 29.700 0.030 0.000 1.085 44 E HN 0.410 nan 8.360 nan 0.000 0.398 45 N N 4.205 122.933 118.700 0.046 0.000 2.296 45 N HA 0.281 5.021 4.740 -0.000 0.000 0.294 45 N C -2.363 173.165 175.510 0.030 0.000 1.033 45 N CA -2.462 50.615 53.050 0.046 0.000 0.839 45 N CB 2.164 40.690 38.487 0.065 0.000 1.395 45 N HN 0.162 nan 8.380 nan 0.000 0.479 46 P HA 0.140 nan 4.420 nan 0.000 0.261 46 P C -0.651 176.647 177.300 -0.002 0.000 1.268 46 P CA 0.320 63.425 63.100 0.008 0.000 0.833 46 P CB 0.275 31.978 31.700 0.004 0.000 1.231 47 S N -0.499 115.196 115.700 -0.008 0.000 2.449 47 S HA 0.348 4.818 4.470 -0.000 0.000 0.310 47 S C 1.205 175.800 174.600 -0.008 0.000 1.096 47 S CA -0.780 57.406 58.200 -0.023 0.000 1.095 47 S CB 1.783 64.943 63.200 -0.065 0.000 1.007 47 S HN 0.016 nan 8.310 nan 0.000 0.474 48 R N 2.464 122.962 120.500 -0.003 0.000 2.081 48 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 48 R C 1.956 178.263 176.300 0.012 0.000 1.131 48 R CA 1.729 57.836 56.100 0.011 0.000 0.960 48 R CB -1.179 29.127 30.300 0.009 0.000 0.856 48 R HN 0.701 nan 8.270 nan 0.000 0.436 49 S N 1.556 117.251 115.700 -0.010 0.000 2.368 49 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 49 S C 1.046 175.632 174.600 -0.022 0.000 1.029 49 S CA 0.524 58.715 58.200 -0.015 0.000 0.988 49 S CB -0.411 62.767 63.200 -0.035 0.000 0.838 49 S HN 0.187 nan 8.310 nan 0.000 0.462 50 L N 1.870 123.048 121.223 -0.076 0.000 2.289 50 L HA 0.554 4.893 4.340 -0.000 0.000 0.285 50 L C -0.723 176.180 176.870 0.054 0.000 1.049 50 L CA -0.628 54.141 54.840 -0.118 0.000 0.804 50 L CB 1.227 43.002 42.059 -0.474 0.000 1.195 50 L HN 0.098 nan 8.230 nan 0.000 0.428 51 Q N 1.917 121.846 119.800 0.215 0.000 2.333 51 Q HA 0.332 4.672 4.340 -0.000 0.000 0.267 51 Q C -0.196 176.057 176.000 0.422 0.000 1.012 51 Q CA -0.521 55.440 55.803 0.264 0.000 0.824 51 Q CB 2.370 31.238 28.738 0.216 0.000 1.290 51 Q HN 0.340 nan 8.270 nan 0.000 0.449 52 K N 1.222 121.817 120.400 0.324 0.000 2.393 52 K HA 0.293 4.613 4.320 -0.000 0.000 0.193 52 K C -0.124 176.560 176.600 0.141 0.000 1.026 52 K CA 0.415 56.862 56.287 0.266 0.000 1.064 52 K CB 0.538 33.082 32.500 0.074 0.000 0.833 52 K HN 0.481 nan 8.250 nan 0.000 0.521 53 I N 0.172 120.841 120.570 0.166 0.000 2.433 53 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 53 I C -0.459 175.739 176.117 0.135 0.000 1.001 53 I CA -0.759 60.593 61.300 0.087 0.000 1.119 53 I CB 2.022 40.078 38.000 0.095 0.000 1.289 53 I HN -0.153 nan 8.210 nan 0.000 0.438 54 S N 3.962 119.662 115.700 0.000 0.000 2.588 54 S HA 0.260 4.730 4.470 -0.000 0.000 0.269 54 S C -1.159 173.014 174.600 -0.712 0.000 1.157 54 S CA -0.711 57.277 58.200 -0.353 0.000 0.824 54 S CB 1.864 64.978 63.200 -0.143 0.000 1.126 54 S HN 0.709 nan 8.310 nan 0.000 0.464 55 E N 1.657 121.170 120.200 -1.146 0.000 2.383 55 E HA 0.311 4.661 4.350 -0.000 0.000 0.264 55 E C 0.086 176.539 176.600 -0.245 0.000 1.050 55 E CA -0.163 55.805 56.400 -0.720 0.000 0.896 55 E CB 0.519 29.875 29.700 -0.574 0.000 0.982 55 E HN 0.626 nan 8.360 nan 0.000 0.424 56 L N 2.684 123.886 121.223 -0.036 0.000 2.614 56 L HA 0.247 4.587 4.340 -0.000 0.000 0.185 56 L C 0.028 177.026 176.870 0.212 0.000 1.098 56 L CA -0.081 54.803 54.840 0.074 0.000 0.852 56 L CB 0.348 42.503 42.059 0.161 0.000 1.213 56 L HN 0.578 nan 8.230 nan 0.000 0.491 57 Y N -0.179 120.149 120.300 0.045 0.000 2.805 57 Y HA 0.196 4.746 4.550 -0.000 0.000 0.323 57 Y C 0.640 176.586 175.900 0.077 0.000 1.279 57 Y CA -1.130 57.006 58.100 0.060 0.000 1.103 57 Y CB 0.879 39.385 38.460 0.077 0.000 1.324 57 Y HN -0.012 nan 8.280 nan 0.000 0.498 58 D N -0.015 120.283 120.400 -0.170 0.000 2.104 58 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 58 D C 1.262 177.599 176.300 0.061 0.000 0.994 58 D CA 1.507 55.471 54.000 -0.060 0.000 0.830 58 D CB 0.169 40.911 40.800 -0.097 0.000 0.959 58 D HN 0.302 nan 8.370 nan 0.000 0.452 59 R N 0.271 120.818 120.500 0.078 0.000 2.362 59 R HA 0.214 4.554 4.340 -0.000 0.000 0.227 59 R C 0.389 176.764 176.300 0.125 0.000 0.905 59 R CA -0.156 55.960 56.100 0.027 0.000 1.067 59 R CB 0.345 30.512 30.300 -0.221 0.000 1.078 59 R HN 0.182 nan 8.270 nan 0.000 0.516 60 V N -1.027 119.009 119.914 0.204 0.000 2.769 60 V HA 0.924 5.044 4.120 -0.000 0.000 0.312 60 V C -0.405 175.857 176.094 0.280 0.000 1.061 60 V CA -0.633 61.817 62.300 0.250 0.000 0.931 60 V CB 2.024 33.990 31.823 0.238 0.000 1.010 60 V HN 0.227 nan 8.190 nan 0.000 0.433 61 G N 3.708 112.716 108.800 0.347 0.000 2.816 61 G HA2 0.810 4.770 3.960 -0.000 0.000 0.288 61 G HA3 0.810 4.770 3.960 -0.000 0.000 0.288 61 G C -1.772 173.300 174.900 0.288 0.000 1.334 61 G CA -0.693 44.582 45.100 0.292 0.000 0.978 61 G HN 1.329 nan 8.290 nan 0.000 0.493 62 F N -0.084 119.770 119.950 -0.161 0.000 2.604 62 F HA 0.755 5.282 4.527 -0.000 0.000 0.316 62 F C -0.716 174.897 175.800 -0.311 0.000 1.136 62 F CA -0.918 57.007 58.000 -0.125 0.000 0.989 62 F CB 1.681 40.661 39.000 -0.033 0.000 1.258 62 F HN 0.873 nan 8.300 nan 0.000 0.451 63 A N 3.933 126.284 122.820 -0.782 0.000 2.486 63 A HA 1.011 5.331 4.320 -0.000 0.000 0.300 63 A C -1.749 175.310 177.584 -0.875 0.000 1.048 63 A CA -0.182 51.463 52.037 -0.654 0.000 0.696 63 A CB 1.438 20.296 19.000 -0.236 0.000 1.278 63 A HN 1.835 nan 8.150 nan 0.000 0.405 64 A N 0.293 122.645 122.820 -0.780 0.000 2.539 64 A HA 0.976 5.296 4.320 -0.000 0.000 0.296 64 A C -0.375 176.761 177.584 -0.747 0.000 1.073 64 A CA -0.013 51.535 52.037 -0.816 0.000 0.700 64 A CB 1.488 19.914 19.000 -0.958 0.000 1.296 64 A HN 2.516 nan 8.150 nan 0.000 0.405 65 A N -0.082 122.440 122.820 -0.498 0.000 2.413 65 A HA 1.018 5.338 4.320 -0.000 0.000 0.307 65 A C 0.370 177.877 177.584 -0.128 0.000 1.087 65 A CA 0.182 52.035 52.037 -0.307 0.000 0.750 65 A CB 1.309 20.231 19.000 -0.129 0.000 1.296 65 A HN 2.858 nan 8.150 nan 0.000 0.423 66 G N 0.432 109.266 108.800 0.056 0.000 2.236 66 G HA2 0.135 4.095 3.960 -0.000 0.000 0.231 66 G HA3 0.135 4.095 3.960 -0.000 0.000 0.231 66 G C -0.539 174.570 174.900 0.349 0.000 1.334 66 G CA -0.271 44.945 45.100 0.192 0.000 1.137 66 G HN 0.853 nan 8.290 nan 0.000 0.482 67 K N 0.035 120.601 120.400 0.277 0.000 2.350 67 K HA 0.477 4.797 4.320 -0.000 0.000 0.279 67 K C 1.047 177.748 176.600 0.168 0.000 1.027 67 K CA -0.317 56.080 56.287 0.182 0.000 0.969 67 K CB 0.466 32.984 32.500 0.030 0.000 0.954 67 K HN 0.381 nan 8.250 nan 0.000 0.474 68 F N 5.042 124.913 119.950 -0.132 0.000 2.022 68 F HA -0.264 4.263 4.527 -0.000 0.000 0.293 68 F C 2.111 177.509 175.800 -0.669 0.000 1.142 68 F CA 2.218 59.823 58.000 -0.657 0.000 1.177 68 F CB -0.385 38.419 39.000 -0.326 0.000 0.982 68 F HN 0.818 nan 8.300 nan 0.000 0.473 69 N N 0.630 119.167 118.700 -0.272 0.000 2.182 69 N HA -0.287 4.453 4.740 -0.000 0.000 0.192 69 N C 1.380 176.635 175.510 -0.425 0.000 1.007 69 N CA 2.286 55.140 53.050 -0.327 0.000 0.873 69 N CB -0.947 37.469 38.487 -0.120 0.000 0.998 69 N HN 0.588 nan 8.380 nan 0.000 0.436 70 E N -0.061 119.876 120.200 -0.438 0.000 2.060 70 E HA -0.044 4.306 4.350 -0.000 0.000 0.189 70 E C 1.871 178.387 176.600 -0.140 0.000 0.974 70 E CA 1.059 57.181 56.400 -0.464 0.000 0.808 70 E CB -0.314 28.905 29.700 -0.802 0.000 0.768 70 E HN 0.585 nan 8.360 nan 0.000 0.453 71 F N 1.250 121.145 119.950 -0.093 0.000 2.367 71 F HA 0.079 4.606 4.527 -0.000 0.000 0.298 71 F C 1.594 177.373 175.800 -0.034 0.000 1.094 71 F CA 0.918 58.937 58.000 0.031 0.000 1.409 71 F CB -0.491 38.546 39.000 0.062 0.000 1.064 71 F HN -0.120 nan 8.300 nan 0.000 0.528 72 D N 0.920 120.867 120.400 -0.755 0.000 2.084 72 D HA -0.236 4.404 4.640 -0.000 0.000 0.196 72 D C 2.056 178.190 176.300 -0.277 0.000 0.985 72 D CA 1.764 55.390 54.000 -0.623 0.000 0.826 72 D CB -0.374 39.702 40.800 -1.206 0.000 0.978 72 D HN 0.232 nan 8.370 nan 0.000 0.456 73 N N -0.414 118.145 118.700 -0.236 0.000 2.089 73 N HA -0.209 4.531 4.740 -0.000 0.000 0.198 73 N C 1.786 177.321 175.510 0.041 0.000 1.017 73 N CA 1.536 54.553 53.050 -0.055 0.000 0.880 73 N CB -0.341 38.163 38.487 0.028 0.000 1.042 73 N HN 0.293 nan 8.380 nan 0.000 0.446 74 L N -0.377 120.923 121.223 0.128 0.000 2.109 74 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 74 L C 2.652 179.622 176.870 0.167 0.000 1.086 74 L CA 0.842 55.822 54.840 0.234 0.000 0.760 74 L CB -0.438 41.793 42.059 0.288 0.000 0.910 74 L HN 0.292 nan 8.230 nan 0.000 0.437 75 R N 0.589 121.020 120.500 -0.115 0.000 2.081 75 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 75 R C 2.434 178.587 176.300 -0.245 0.000 1.131 75 R CA 1.328 57.093 56.100 -0.557 0.000 0.960 75 R CB -0.029 29.816 30.300 -0.759 0.000 0.856 75 R HN 0.297 nan 8.270 nan 0.000 0.436 76 R N -0.629 119.791 120.500 -0.133 0.000 2.066 76 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 76 R C 2.420 178.704 176.300 -0.025 0.000 1.131 76 R CA 1.313 57.367 56.100 -0.076 0.000 0.955 76 R CB -0.565 29.699 30.300 -0.060 0.000 0.851 76 R HN 0.376 nan 8.270 nan 0.000 0.432 77 G N 0.391 109.197 108.800 0.010 0.000 2.442 77 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 77 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 77 G C 1.480 176.382 174.900 0.004 0.000 1.141 77 G CA 0.917 46.031 45.100 0.024 0.000 0.763 77 G HN 0.458 nan 8.290 nan 0.000 0.554 78 G N 1.109 109.904 108.800 -0.008 0.000 2.433 78 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 78 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 78 G C 1.770 176.680 174.900 0.017 0.000 1.186 78 G CA 0.814 45.857 45.100 -0.096 0.000 0.779 78 G HN 0.426 nan 8.290 nan 0.000 0.543 79 I N 0.045 120.615 120.570 0.001 0.000 2.163 79 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 79 I C 3.070 179.215 176.117 0.047 0.000 1.085 79 I CA 1.151 62.466 61.300 0.026 0.000 1.347 79 I CB -0.271 37.717 38.000 -0.020 0.000 1.044 79 I HN 0.150 nan 8.210 nan 0.000 0.408 80 Q N 0.282 120.102 119.800 0.033 0.000 2.029 80 Q HA -0.278 4.062 4.340 -0.000 0.000 0.209 80 Q C 2.219 178.248 176.000 0.049 0.000 0.999 80 Q CA 2.267 58.090 55.803 0.033 0.000 0.857 80 Q CB -0.662 28.095 28.738 0.033 0.000 0.926 80 Q HN 0.513 nan 8.270 nan 0.000 0.415 81 F N 0.650 120.551 119.950 -0.080 0.000 2.102 81 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 81 F C 2.154 177.893 175.800 -0.101 0.000 1.105 81 F CA 1.727 59.669 58.000 -0.096 0.000 1.239 81 F CB -0.422 38.487 39.000 -0.152 0.000 0.991 81 F HN 0.079 nan 8.300 nan 0.000 0.474 82 A N 0.121 122.933 122.820 -0.014 0.000 1.865 82 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 82 A C 2.078 179.505 177.584 -0.262 0.000 1.191 82 A CA 2.056 53.957 52.037 -0.227 0.000 0.623 82 A CB -1.223 17.711 19.000 -0.110 0.000 0.826 82 A HN 0.477 nan 8.150 nan 0.000 0.444 83 D N -0.823 119.577 120.400 0.000 0.000 2.149 83 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 83 D C 2.029 178.348 176.300 0.032 0.000 0.990 83 D CA 1.806 55.886 54.000 0.133 0.000 0.839 83 D CB -0.446 40.418 40.800 0.108 0.000 0.948 83 D HN 0.404 nan 8.370 nan 0.000 0.460 84 T N 1.040 115.544 114.554 -0.083 0.000 2.708 84 T HA -0.121 4.228 4.350 -0.000 0.000 0.266 84 T C 1.948 176.588 174.700 -0.101 0.000 1.037 84 T CA 0.807 62.851 62.100 -0.093 0.000 1.146 84 T CB 0.131 68.904 68.868 -0.159 0.000 0.865 84 T HN 0.075 nan 8.240 nan 0.000 0.435 85 R N 0.701 121.025 120.500 -0.295 0.000 2.073 85 R HA -0.008 4.332 4.340 -0.000 0.000 0.234 85 R C 2.829 179.143 176.300 0.024 0.000 1.134 85 R CA 1.509 57.505 56.100 -0.173 0.000 0.952 85 R CB -1.351 28.679 30.300 -0.451 0.000 0.850 85 R HN 0.491 nan 8.270 nan 0.000 0.433 86 G N -0.295 108.480 108.800 -0.042 0.000 2.450 86 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 86 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 86 G C 1.368 176.369 174.900 0.169 0.000 1.130 86 G CA 0.619 45.793 45.100 0.123 0.000 0.760 86 G HN 0.369 nan 8.290 nan 0.000 0.557 87 Y N 1.352 121.663 120.300 0.018 0.000 2.314 87 Y HA 0.340 4.890 4.550 -0.000 0.000 0.294 87 Y C 2.730 178.584 175.900 -0.077 0.000 1.119 87 Y CA 0.856 58.948 58.100 -0.014 0.000 1.179 87 Y CB 0.003 38.447 38.460 -0.027 0.000 1.025 87 Y HN 0.204 nan 8.280 nan 0.000 0.541 88 A N -1.673 121.108 122.820 -0.065 0.000 2.123 88 A HA 0.104 4.424 4.320 -0.000 0.000 0.214 88 A C 0.525 177.706 177.584 -0.672 0.000 1.152 88 A CA 0.828 52.651 52.037 -0.356 0.000 0.728 88 A CB -0.405 18.389 19.000 -0.344 0.000 0.814 88 A HN 0.535 nan 8.150 nan 0.000 0.464 89 Y N -0.256 119.986 120.300 -0.097 0.000 2.420 89 Y HA 0.380 4.930 4.550 -0.000 0.000 0.099 89 Y C -0.290 175.567 175.900 -0.071 0.000 1.023 89 Y CA -0.312 57.739 58.100 -0.083 0.000 1.758 89 Y CB 0.023 38.440 38.460 -0.071 0.000 1.102 89 Y HN 0.278 nan 8.280 nan 0.000 0.246 90 D N -1.227 119.272 120.400 0.164 0.000 2.493 90 D HA 0.380 5.020 4.640 -0.000 0.000 0.239 90 D C 0.055 176.431 176.300 0.126 0.000 1.049 90 D CA -0.828 53.226 54.000 0.089 0.000 1.008 90 D CB 1.218 42.054 40.800 0.061 0.000 1.398 90 D HN 0.092 nan 8.370 nan 0.000 0.513 91 R N -0.556 120.034 120.500 0.150 0.000 2.237 91 R HA 0.058 4.398 4.340 -0.000 0.000 0.219 91 R C 1.139 177.618 176.300 0.297 0.000 1.080 91 R CA 0.618 56.891 56.100 0.287 0.000 0.995 91 R CB 0.021 30.470 30.300 0.248 0.000 0.875 91 R HN 0.344 nan 8.270 nan 0.000 0.462 92 R N -0.007 120.583 120.500 0.150 0.000 2.334 92 R HA -0.022 4.318 4.340 -0.000 0.000 0.220 92 R C 0.852 177.199 176.300 0.078 0.000 0.917 92 R CA 0.354 56.519 56.100 0.108 0.000 1.073 92 R CB 0.143 30.400 30.300 -0.071 0.000 1.056 92 R HN 0.182 nan 8.270 nan 0.000 0.506 93 D N 0.051 120.478 120.400 0.045 0.000 2.234 93 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 93 D C 0.039 176.308 176.300 -0.051 0.000 0.962 93 D CA 0.398 54.379 54.000 -0.032 0.000 0.855 93 D CB 0.460 41.208 40.800 -0.086 0.000 0.951 93 D HN -0.166 nan 8.370 nan 0.000 0.500 94 V N 1.688 121.564 119.914 -0.063 0.000 2.439 94 V HA 0.300 4.419 4.120 -0.000 0.000 0.271 94 V C 0.500 176.613 176.094 0.031 0.000 1.040 94 V CA 0.282 62.496 62.300 -0.143 0.000 1.002 94 V CB 0.499 31.949 31.823 -0.622 0.000 1.000 94 V HN 0.347 nan 8.190 nan 0.000 0.477 95 T N 1.320 115.888 114.554 0.023 0.000 2.906 95 T HA 0.577 4.927 4.350 -0.000 0.000 0.295 95 T C 1.179 175.899 174.700 0.035 0.000 1.061 95 T CA -0.041 62.097 62.100 0.062 0.000 1.000 95 T CB 1.857 70.754 68.868 0.048 0.000 1.103 95 T HN 0.578 nan 8.240 nan 0.000 0.486 96 G N 1.113 109.959 108.800 0.077 0.000 2.491 96 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 96 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 96 G C 1.530 176.273 174.900 -0.262 0.000 1.180 96 G CA 0.635 45.764 45.100 0.050 0.000 0.774 96 G HN 0.761 nan 8.290 nan 0.000 0.562 97 R N 0.494 120.835 120.500 -0.265 0.000 2.162 97 R HA -0.212 4.128 4.340 -0.000 0.000 0.245 97 R C 2.582 178.691 176.300 -0.317 0.000 1.129 97 R CA 2.507 58.360 56.100 -0.412 0.000 0.940 97 R CB -0.945 29.304 30.300 -0.085 0.000 0.875 97 R HN 0.611 nan 8.270 nan 0.000 0.437 98 Q N -0.021 119.681 119.800 -0.163 0.000 2.020 98 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 98 Q C 2.494 178.386 176.000 -0.180 0.000 0.982 98 Q CA 1.723 57.453 55.803 -0.123 0.000 0.838 98 Q CB -0.145 28.573 28.738 -0.033 0.000 0.899 98 Q HN 0.398 nan 8.270 nan 0.000 0.423 99 L N 0.238 121.370 121.223 -0.150 0.000 2.013 99 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 99 L C 2.584 179.317 176.870 -0.228 0.000 1.073 99 L CA 1.231 55.936 54.840 -0.224 0.000 0.753 99 L CB -0.625 41.396 42.059 -0.062 0.000 0.890 99 L HN 0.348 nan 8.230 nan 0.000 0.432 100 A N 0.004 122.731 122.820 -0.155 0.000 1.883 100 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 100 A C 2.097 179.614 177.584 -0.112 0.000 1.186 100 A CA 2.106 54.094 52.037 -0.082 0.000 0.624 100 A CB -0.793 18.015 19.000 -0.319 0.000 0.822 100 A HN 0.491 nan 8.150 nan 0.000 0.444 101 N N 0.379 118.958 118.700 -0.202 0.000 2.091 101 N HA -0.156 4.584 4.740 -0.000 0.000 0.193 101 N C 1.608 177.003 175.510 -0.193 0.000 1.021 101 N CA 1.970 54.919 53.050 -0.169 0.000 0.862 101 N CB -0.498 37.888 38.487 -0.169 0.000 1.018 101 N HN 0.220 nan 8.380 nan 0.000 0.429 102 V N 0.126 119.848 119.914 -0.319 0.000 2.307 102 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 102 V C 1.875 177.791 176.094 -0.297 0.000 1.045 102 V CA 1.440 63.465 62.300 -0.458 0.000 1.024 102 V CB -0.837 30.436 31.823 -0.917 0.000 0.651 102 V HN 0.241 nan 8.190 nan 0.000 0.449 103 Y N 0.776 120.966 120.300 -0.183 0.000 2.224 103 Y HA -0.159 4.390 4.550 -0.000 0.000 0.289 103 Y C 2.515 178.359 175.900 -0.093 0.000 1.146 103 Y CA 0.921 58.961 58.100 -0.101 0.000 1.182 103 Y CB -1.149 37.295 38.460 -0.027 0.000 0.983 103 Y HN 0.190 nan 8.280 nan 0.000 0.524 104 A N -0.066 122.785 122.820 0.051 0.000 1.865 104 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 104 A C 2.137 179.700 177.584 -0.034 0.000 1.191 104 A CA 1.962 53.992 52.037 -0.010 0.000 0.623 104 A CB -0.765 18.211 19.000 -0.040 0.000 0.826 104 A HN 0.534 nan 8.150 nan 0.000 0.444 105 Q N -1.068 118.694 119.800 -0.062 0.000 2.224 105 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 105 Q C 2.042 178.010 176.000 -0.055 0.000 0.970 105 Q CA 1.644 57.409 55.803 -0.064 0.000 0.865 105 Q CB -0.260 28.425 28.738 -0.088 0.000 0.922 105 Q HN 0.710 nan 8.270 nan 0.000 0.445 106 T N 1.155 115.676 114.554 -0.055 0.000 2.770 106 T HA -0.020 4.330 4.350 -0.000 0.000 0.258 106 T C 1.908 176.574 174.700 -0.057 0.000 1.039 106 T CA 0.554 62.620 62.100 -0.055 0.000 1.143 106 T CB -0.167 68.678 68.868 -0.038 0.000 0.866 106 T HN 0.150 nan 8.240 nan 0.000 0.428 107 L N 0.900 122.108 121.223 -0.025 0.000 2.079 107 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 107 L C 2.950 179.838 176.870 0.030 0.000 1.081 107 L CA 1.371 56.200 54.840 -0.017 0.000 0.752 107 L CB -0.987 41.082 42.059 0.016 0.000 0.896 107 L HN 0.385 nan 8.230 nan 0.000 0.433 108 G N -0.990 107.813 108.800 0.006 0.000 2.446 108 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 108 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 108 G C 1.581 176.528 174.900 0.079 0.000 1.168 108 G CA 1.327 46.444 45.100 0.028 0.000 0.771 108 G HN 0.266 nan 8.290 nan 0.000 0.551 109 T N 1.206 115.777 114.554 0.029 0.000 2.737 109 T HA -0.033 4.317 4.350 -0.000 0.000 0.265 109 T C 2.412 177.133 174.700 0.035 0.000 1.038 109 T CA 0.982 63.096 62.100 0.023 0.000 1.144 109 T CB -0.181 68.679 68.868 -0.013 0.000 0.866 109 T HN 0.236 nan 8.240 nan 0.000 0.434 110 I N 0.347 120.918 120.570 0.002 0.000 2.163 110 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 110 I C 2.116 178.285 176.117 0.086 0.000 1.085 110 I CA 1.503 62.794 61.300 -0.014 0.000 1.347 110 I CB -0.414 37.482 38.000 -0.173 0.000 1.044 110 I HN 0.172 nan 8.210 nan 0.000 0.408 111 F N 1.207 121.165 119.950 0.013 0.000 2.250 111 F HA -0.249 4.278 4.527 -0.000 0.000 0.301 111 F C 2.414 178.242 175.800 0.046 0.000 1.077 111 F CA 1.829 59.866 58.000 0.062 0.000 1.348 111 F CB -0.245 38.805 39.000 0.084 0.000 1.040 111 F HN -0.054 nan 8.300 nan 0.000 0.509 112 T N -0.781 113.851 114.554 0.129 0.000 2.901 112 T HA -0.032 4.318 4.350 -0.000 0.000 0.252 112 T C 1.589 176.280 174.700 -0.015 0.000 1.035 112 T CA 1.355 63.486 62.100 0.052 0.000 1.142 112 T CB 0.003 68.928 68.868 0.096 0.000 0.869 112 T HN 0.284 nan 8.240 nan 0.000 0.442 113 E N 0.027 120.227 120.200 0.001 0.000 2.447 113 E HA 0.188 4.538 4.350 -0.000 0.000 0.204 113 E C 0.782 177.376 176.600 -0.009 0.000 0.977 113 E CA -0.045 56.351 56.400 -0.006 0.000 0.950 113 E CB 0.636 30.338 29.700 0.003 0.000 0.975 113 E HN 0.444 nan 8.360 nan 0.000 0.496 114 Q N -0.184 119.613 119.800 -0.006 0.000 2.237 114 Q HA 0.374 4.714 4.340 -0.000 0.000 0.219 114 Q C 0.945 176.942 176.000 -0.005 0.000 0.999 114 Q CA -0.080 55.728 55.803 0.010 0.000 0.959 114 Q CB 1.188 29.952 28.738 0.044 0.000 1.173 114 Q HN 0.090 nan 8.270 nan 0.000 0.527 115 A N 0.895 123.721 122.820 0.010 0.000 1.897 115 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 115 A C 0.676 178.253 177.584 -0.012 0.000 1.181 115 A CA 1.291 53.325 52.037 -0.005 0.000 0.620 115 A CB 0.188 19.191 19.000 0.004 0.000 0.821 115 A HN 0.476 nan 8.150 nan 0.000 0.443 116 K N 0.353 120.767 120.400 0.023 0.000 2.443 116 K HA 0.389 4.709 4.320 -0.000 0.000 0.252 116 K C -3.114 173.548 176.600 0.102 0.000 0.933 116 K CA -2.446 53.857 56.287 0.028 0.000 0.792 116 K CB 2.033 34.551 32.500 0.030 0.000 1.185 116 K HN 0.019 nan 8.250 nan 0.000 0.425 117 P HA -0.025 nan 4.420 nan 0.000 0.269 117 P C -0.870 176.640 177.300 0.351 0.000 1.215 117 P CA -0.118 63.120 63.100 0.230 0.000 0.780 117 P CB 0.337 32.178 31.700 0.235 0.000 0.898 118 Y N 0.782 121.187 120.300 0.175 0.000 2.402 118 Y HA 0.051 4.601 4.550 -0.000 0.000 0.333 118 Y C 1.314 177.306 175.900 0.153 0.000 1.076 118 Y CA -0.149 58.035 58.100 0.141 0.000 1.299 118 Y CB 0.078 38.623 38.460 0.142 0.000 1.197 118 Y HN 0.376 nan 8.280 nan 0.000 0.517 119 E N 3.627 123.926 120.200 0.166 0.000 1.979 119 E HA 0.336 4.686 4.350 -0.000 0.000 0.285 119 E C -0.617 176.079 176.600 0.160 0.000 1.188 119 E CA -0.317 56.152 56.400 0.116 0.000 1.214 119 E CB -0.073 29.653 29.700 0.043 0.000 1.210 119 E HN 0.384 nan 8.360 nan 0.000 0.477 120 V N -1.365 118.684 119.914 0.224 0.000 3.181 120 V HA 0.633 4.753 4.120 -0.000 0.000 0.308 120 V C -0.976 175.202 176.094 0.141 0.000 1.214 120 V CA -1.136 61.280 62.300 0.193 0.000 1.053 120 V CB 2.469 34.448 31.823 0.260 0.000 1.069 120 V HN 0.303 nan 8.190 nan 0.000 0.441 121 E N 1.016 121.230 120.200 0.024 0.000 2.287 121 E HA 0.645 4.995 4.350 -0.000 0.000 0.274 121 E C -2.091 174.412 176.600 -0.161 0.000 0.896 121 E CA -0.569 55.814 56.400 -0.029 0.000 0.788 121 E CB 1.822 31.520 29.700 -0.003 0.000 1.244 121 E HN 0.737 nan 8.360 nan 0.000 0.408 122 L N 2.897 124.009 121.223 -0.186 0.000 2.334 122 L HA 0.595 4.935 4.340 -0.000 0.000 0.272 122 L C -0.707 176.016 176.870 -0.244 0.000 1.020 122 L CA -0.863 53.769 54.840 -0.346 0.000 0.812 122 L CB 1.690 43.518 42.059 -0.385 0.000 1.264 122 L HN 0.721 nan 8.230 nan 0.000 0.439 123 C N 2.730 121.844 119.300 -0.310 0.000 2.431 123 C HA 0.807 5.267 4.460 -0.000 0.000 0.321 123 C C -0.783 174.210 174.990 0.005 0.000 1.202 123 C CA -0.534 58.439 59.018 -0.074 0.000 1.398 123 C CB 0.816 28.570 27.740 0.023 0.000 2.047 123 C HN 0.503 nan 8.230 nan 0.000 0.465 124 V N 5.915 125.937 119.914 0.180 0.000 2.384 124 V HA 0.755 4.875 4.120 -0.000 0.000 0.287 124 V C 0.533 176.856 176.094 0.381 0.000 1.020 124 V CA -0.045 62.436 62.300 0.302 0.000 0.850 124 V CB 1.284 33.289 31.823 0.303 0.000 0.987 124 V HN 1.132 nan 8.190 nan 0.000 0.436 125 A N 4.336 127.403 122.820 0.412 0.000 2.331 125 A HA 0.797 5.117 4.320 -0.000 0.000 0.320 125 A C -0.432 177.335 177.584 0.305 0.000 1.138 125 A CA -0.568 51.679 52.037 0.350 0.000 0.790 125 A CB 1.170 20.395 19.000 0.375 0.000 1.206 125 A HN 0.825 nan 8.150 nan 0.000 0.470 126 E N 1.811 122.149 120.200 0.230 0.000 2.227 126 E HA 0.683 5.032 4.350 -0.000 0.000 0.268 126 E C -1.584 175.070 176.600 0.091 0.000 0.907 126 E CA -0.532 55.972 56.400 0.174 0.000 0.786 126 E CB 1.959 31.769 29.700 0.183 0.000 1.191 126 E HN 0.454 nan 8.360 nan 0.000 0.411 127 V N 1.715 121.660 119.914 0.052 0.000 3.126 127 V HA 0.704 4.824 4.120 -0.000 0.000 0.314 127 V C -0.573 175.501 176.094 -0.033 0.000 1.138 127 V CA -0.406 61.894 62.300 0.000 0.000 1.034 127 V CB 1.955 33.777 31.823 -0.002 0.000 1.075 127 V HN 0.929 nan 8.190 nan 0.000 0.442 128 A N 1.357 124.161 122.820 -0.027 0.000 2.386 128 A HA 0.500 4.820 4.320 -0.000 0.000 0.248 128 A C -0.244 177.331 177.584 -0.015 0.000 1.082 128 A CA 0.059 52.097 52.037 0.002 0.000 0.789 128 A CB -0.208 18.800 19.000 0.014 0.000 1.025 128 A HN 0.962 nan 8.150 nan 0.000 0.490 129 H N -0.451 118.662 119.070 0.070 0.000 2.757 129 H HA 0.155 4.711 4.556 -0.000 0.000 0.370 129 H C 0.870 176.264 175.328 0.110 0.000 1.172 129 H CA 1.225 57.335 56.048 0.104 0.000 1.426 129 H CB 0.142 29.966 29.762 0.103 0.000 1.438 129 H HN 0.759 nan 8.280 nan 0.000 0.612 130 Y N 1.652 122.045 120.300 0.156 0.000 1.977 130 Y HA -0.334 4.216 4.550 -0.000 0.000 0.264 130 Y C 2.402 178.346 175.900 0.073 0.000 1.167 130 Y CA 2.397 60.550 58.100 0.087 0.000 1.102 130 Y CB -0.859 37.648 38.460 0.078 0.000 0.948 130 Y HN 0.766 nan 8.280 nan 0.000 0.489 131 G N 0.483 109.363 108.800 0.133 0.000 2.514 131 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 131 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 131 G C 0.677 175.544 174.900 -0.055 0.000 1.198 131 G CA 0.987 46.088 45.100 0.002 0.000 0.780 131 G HN 0.639 nan 8.290 nan 0.000 0.565 132 E N 0.345 120.554 120.200 0.017 0.000 2.405 132 E HA 0.368 4.718 4.350 -0.000 0.000 0.253 132 E C -0.758 175.835 176.600 -0.011 0.000 1.257 132 E CA -0.139 56.268 56.400 0.013 0.000 0.960 132 E CB 0.284 30.014 29.700 0.051 0.000 1.077 132 E HN 0.186 nan 8.360 nan 0.000 0.512 133 T N -1.123 113.428 114.554 -0.004 0.000 2.824 133 T HA 0.594 4.944 4.350 -0.000 0.000 0.282 133 T C -0.432 174.269 174.700 0.001 0.000 0.993 133 T CA -1.049 61.043 62.100 -0.013 0.000 0.967 133 T CB 1.652 70.508 68.868 -0.019 0.000 0.960 133 T HN 0.651 nan 8.240 nan 0.000 0.441 134 K N 1.700 122.098 120.400 -0.004 0.000 2.587 134 K HA 0.477 4.797 4.320 -0.000 0.000 0.276 134 K C -1.508 175.083 176.600 -0.015 0.000 0.956 134 K CA -0.946 55.342 56.287 0.002 0.000 0.857 134 K CB 2.251 34.766 32.500 0.025 0.000 1.431 134 K HN 0.537 nan 8.250 nan 0.000 0.420 135 R N 2.602 123.090 120.500 -0.021 0.000 2.298 135 R HA 0.288 4.628 4.340 -0.000 0.000 0.310 135 R C -2.227 174.045 176.300 -0.047 0.000 1.068 135 R CA -1.618 54.458 56.100 -0.040 0.000 0.957 135 R CB 0.743 31.011 30.300 -0.053 0.000 1.003 135 R HN 0.434 nan 8.270 nan 0.000 0.454 136 P HA -0.125 nan 4.420 nan 0.000 0.263 136 P C -1.102 176.149 177.300 -0.082 0.000 1.168 136 P CA 0.685 63.751 63.100 -0.057 0.000 0.759 136 P CB 0.490 32.142 31.700 -0.079 0.000 0.782 137 E N 1.865 122.031 120.200 -0.057 0.000 2.183 137 E HA 0.515 4.865 4.350 -0.000 0.000 0.271 137 E C -0.826 175.669 176.600 -0.175 0.000 0.919 137 E CA -0.733 55.572 56.400 -0.158 0.000 0.781 137 E CB 1.081 30.736 29.700 -0.075 0.000 1.140 137 E HN 0.220 nan 8.360 nan 0.000 0.402 138 L N 2.690 123.697 121.223 -0.360 0.000 2.362 138 L HA 0.468 4.808 4.340 -0.000 0.000 0.271 138 L C -1.256 175.341 176.870 -0.454 0.000 1.002 138 L CA -0.594 54.103 54.840 -0.238 0.000 0.818 138 L CB 0.858 42.822 42.059 -0.159 0.000 1.298 138 L HN 0.484 nan 8.230 nan 0.000 0.420 139 Y N 1.351 121.651 120.300 0.001 0.000 2.425 139 Y HA 0.604 5.154 4.550 -0.000 0.000 0.344 139 Y C -0.185 175.701 175.900 -0.024 0.000 0.969 139 Y CA -0.775 57.318 58.100 -0.012 0.000 1.052 139 Y CB 1.992 40.461 38.460 0.016 0.000 1.215 139 Y HN 0.428 nan 8.280 nan 0.000 0.451 140 R N 3.982 124.530 120.500 0.079 0.000 2.343 140 R HA 0.644 4.984 4.340 -0.000 0.000 0.320 140 R C -1.872 174.432 176.300 0.006 0.000 0.956 140 R CA -0.638 55.469 56.100 0.011 0.000 0.836 140 R CB 0.531 30.808 30.300 -0.037 0.000 1.151 140 R HN 0.740 nan 8.270 nan 0.000 0.450 141 I N 3.603 124.163 120.570 -0.016 0.000 2.377 141 I HA 0.268 4.438 4.170 -0.000 0.000 0.293 141 I C 0.622 176.693 176.117 -0.077 0.000 0.987 141 I CA -0.306 60.971 61.300 -0.038 0.000 1.185 141 I CB 2.034 40.031 38.000 -0.005 0.000 1.341 141 I HN 0.640 nan 8.210 nan 0.000 0.455 142 T N 1.169 115.642 114.554 -0.135 0.000 2.948 142 T HA 0.338 4.688 4.350 -0.000 0.000 0.285 142 T C 1.122 175.687 174.700 -0.225 0.000 1.019 142 T CA -0.499 61.485 62.100 -0.194 0.000 1.013 142 T CB 0.601 69.252 68.868 -0.362 0.000 1.117 142 T HN 0.589 nan 8.240 nan 0.000 0.533 143 Y N 0.498 120.779 120.300 -0.033 0.000 2.348 143 Y HA -0.115 4.435 4.550 -0.000 0.000 0.285 143 Y C 1.482 177.327 175.900 -0.092 0.000 1.173 143 Y CA 1.432 59.543 58.100 0.018 0.000 1.263 143 Y CB -1.094 37.424 38.460 0.097 0.000 0.974 143 Y HN 0.675 nan 8.280 nan 0.000 0.547 144 D N -1.510 118.540 120.400 -0.584 0.000 2.398 144 D HA 0.230 4.870 4.640 -0.000 0.000 0.210 144 D C 1.797 177.860 176.300 -0.396 0.000 1.094 144 D CA 0.438 53.966 54.000 -0.786 0.000 0.839 144 D CB 0.210 40.291 40.800 -1.198 0.000 0.963 144 D HN 0.477 nan 8.370 nan 0.000 0.506 145 G N -0.082 108.566 108.800 -0.254 0.000 2.195 145 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.224 145 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.224 145 G C 0.274 175.085 174.900 -0.149 0.000 0.990 145 G CA 0.081 45.093 45.100 -0.145 0.000 0.639 145 G HN 0.358 nan 8.290 nan 0.000 0.514 146 S N 0.460 116.030 115.700 -0.217 0.000 2.549 146 S HA 0.516 4.986 4.470 -0.000 0.000 0.283 146 S C 0.203 174.730 174.600 -0.121 0.000 1.320 146 S CA 0.398 58.495 58.200 -0.172 0.000 1.058 146 S CB 1.222 64.290 63.200 -0.220 0.000 0.882 146 S HN 0.882 nan 8.310 nan 0.000 0.498 147 I N 2.500 123.027 120.570 -0.071 0.000 2.418 147 I HA 0.714 4.884 4.170 -0.000 0.000 0.287 147 I C -0.451 175.666 176.117 0.000 0.000 1.008 147 I CA -0.701 60.587 61.300 -0.020 0.000 1.104 147 I CB 1.047 39.050 38.000 0.005 0.000 1.264 147 I HN 0.656 nan 8.210 nan 0.000 0.438 148 A N 5.730 128.553 122.820 0.004 0.000 2.337 148 A HA 0.635 4.955 4.320 -0.000 0.000 0.331 148 A C -1.178 176.400 177.584 -0.011 0.000 1.137 148 A CA -0.546 51.477 52.037 -0.024 0.000 0.807 148 A CB 1.088 20.048 19.000 -0.067 0.000 1.250 148 A HN 0.755 nan 8.150 nan 0.000 0.468 149 D N 1.942 122.289 120.400 -0.089 0.000 2.375 149 D HA 0.214 4.853 4.640 -0.000 0.000 0.259 149 D C -0.697 175.437 176.300 -0.278 0.000 1.235 149 D CA -0.223 53.626 54.000 -0.252 0.000 0.924 149 D CB 0.530 41.106 40.800 -0.373 0.000 1.143 149 D HN 0.527 nan 8.370 nan 0.000 0.529 150 E N 2.110 122.138 120.200 -0.287 0.000 2.374 150 E HA 0.207 4.557 4.350 -0.000 0.000 0.260 150 E C -1.715 174.676 176.600 -0.348 0.000 1.101 150 E CA -1.611 54.602 56.400 -0.311 0.000 0.907 150 E CB 1.417 30.905 29.700 -0.352 0.000 1.014 150 E HN 0.303 nan 8.360 nan 0.000 0.427 151 P HA 0.135 nan 4.420 nan 0.000 0.251 151 P C 0.300 177.276 177.300 -0.540 0.000 1.198 151 P CA 0.744 63.564 63.100 -0.467 0.000 0.847 151 P CB 0.520 31.891 31.700 -0.548 0.000 1.082 152 H N -1.333 117.569 119.070 -0.280 0.000 2.373 152 H HA 0.341 4.897 4.556 -0.000 0.000 0.290 152 H C 0.391 175.620 175.328 -0.164 0.000 0.989 152 H CA 0.267 56.168 56.048 -0.246 0.000 1.250 152 H CB 0.275 29.810 29.762 -0.378 0.000 1.477 152 H HN 0.049 nan 8.280 nan 0.000 0.551 153 F N -1.474 118.361 119.950 -0.191 0.000 2.685 153 F HA 0.706 5.233 4.527 -0.000 0.000 0.315 153 F C -1.660 174.076 175.800 -0.108 0.000 1.126 153 F CA -1.426 56.486 58.000 -0.147 0.000 0.950 153 F CB 1.369 40.261 39.000 -0.179 0.000 1.360 153 F HN -0.302 nan 8.300 nan 0.000 0.469 154 V N 1.799 121.777 119.914 0.107 0.000 2.808 154 V HA 0.667 4.787 4.120 -0.000 0.000 0.308 154 V C -1.156 175.010 176.094 0.120 0.000 1.099 154 V CA -0.767 61.552 62.300 0.032 0.000 0.920 154 V CB 2.037 33.848 31.823 -0.019 0.000 1.014 154 V HN 0.805 nan 8.190 nan 0.000 0.425 155 V N 5.511 125.486 119.914 0.103 0.000 2.540 155 V HA 0.665 4.785 4.120 -0.000 0.000 0.302 155 V C -0.331 175.787 176.094 0.041 0.000 1.035 155 V CA -0.431 61.924 62.300 0.091 0.000 0.873 155 V CB 1.805 33.698 31.823 0.118 0.000 0.992 155 V HN 0.883 nan 8.190 nan 0.000 0.428 156 M N 2.700 122.315 119.600 0.024 0.000 2.501 156 M HA 0.797 5.277 4.480 -0.000 0.000 0.293 156 M C 0.220 176.521 176.300 0.002 0.000 1.192 156 M CA -0.229 55.072 55.300 0.001 0.000 0.886 156 M CB 2.454 35.032 32.600 -0.037 0.000 1.710 156 M HN 1.000 nan 8.290 nan 0.000 0.457 157 G N 0.891 109.697 108.800 0.010 0.000 2.755 157 G HA2 0.313 4.273 3.960 -0.000 0.000 0.686 157 G HA3 0.313 4.273 3.960 -0.000 0.000 0.686 157 G C 0.105 175.019 174.900 0.022 0.000 1.427 157 G CA -0.133 44.976 45.100 0.015 0.000 0.873 157 G HN 1.655 nan 8.290 nan 0.000 0.580 158 G N -0.563 108.252 108.800 0.026 0.000 2.578 158 G HA2 0.269 4.229 3.960 -0.000 0.000 0.275 158 G HA3 0.269 4.229 3.960 -0.000 0.000 0.275 158 G C 0.799 175.714 174.900 0.025 0.000 1.271 158 G CA 1.404 46.519 45.100 0.025 0.000 0.941 158 G HN 2.876 nan 8.290 nan 0.000 0.564 159 T N -2.281 112.287 114.554 0.023 0.000 2.747 159 T HA 0.546 4.896 4.350 -0.000 0.000 0.301 159 T C 1.557 176.272 174.700 0.025 0.000 0.952 159 T CA 0.863 62.977 62.100 0.023 0.000 0.983 159 T CB 1.039 69.918 68.868 0.019 0.000 0.930 159 T HN 1.695 nan 8.240 nan 0.000 0.494 160 T N 0.951 115.523 114.554 0.030 0.000 2.937 160 T HA -0.017 4.333 4.350 -0.000 0.000 0.260 160 T C 1.487 176.210 174.700 0.039 0.000 1.051 160 T CA 0.463 62.585 62.100 0.037 0.000 1.141 160 T CB -0.304 68.589 68.868 0.041 0.000 0.879 160 T HN 0.508 nan 8.240 nan 0.000 0.459 161 E N 2.553 122.773 120.200 0.033 0.000 2.049 161 E HA -0.030 4.320 4.350 -0.000 0.000 0.198 161 E C -0.392 176.223 176.600 0.026 0.000 1.007 161 E CA 1.679 58.098 56.400 0.032 0.000 0.809 161 E CB -1.536 28.179 29.700 0.025 0.000 0.749 161 E HN 0.461 nan 8.360 nan 0.000 0.450 162 P HA -0.145 nan 4.420 nan 0.000 0.217 162 P C 1.013 178.314 177.300 0.002 0.000 1.148 162 P CA 1.278 64.383 63.100 0.009 0.000 0.828 162 P CB 0.017 31.721 31.700 0.008 0.000 0.783 163 I N -1.539 119.036 120.570 0.008 0.000 2.494 163 I HA -0.045 4.125 4.170 -0.000 0.000 0.250 163 I C 2.335 178.444 176.117 -0.013 0.000 1.112 163 I CA 0.881 62.178 61.300 -0.004 0.000 1.438 163 I CB -0.879 37.126 38.000 0.010 0.000 1.111 163 I HN -0.138 nan 8.210 nan 0.000 0.431 164 A N 1.653 124.499 122.820 0.043 0.000 1.902 164 A HA -0.204 4.115 4.320 -0.000 0.000 0.217 164 A C 2.045 179.662 177.584 0.055 0.000 1.181 164 A CA 2.010 54.117 52.037 0.117 0.000 0.623 164 A CB -0.664 18.434 19.000 0.162 0.000 0.818 164 A HN 0.392 nan 8.150 nan 0.000 0.443 165 N N 0.629 119.346 118.700 0.028 0.000 2.106 165 N HA -0.082 4.657 4.740 -0.000 0.000 0.188 165 N C 1.909 177.401 175.510 -0.031 0.000 1.029 165 N CA 1.694 54.750 53.050 0.010 0.000 0.848 165 N CB -0.806 37.688 38.487 0.011 0.000 1.007 165 N HN 0.441 nan 8.380 nan 0.000 0.423 166 A N 1.293 124.086 122.820 -0.045 0.000 1.927 166 A HA -0.146 4.173 4.320 -0.000 0.000 0.220 166 A C 2.333 179.850 177.584 -0.112 0.000 1.185 166 A CA 1.280 53.279 52.037 -0.063 0.000 0.639 166 A CB -0.844 18.123 19.000 -0.055 0.000 0.820 166 A HN 0.249 nan 8.150 nan 0.000 0.451 167 L N -1.454 119.642 121.223 -0.211 0.000 2.068 167 L HA -0.139 4.201 4.340 -0.000 0.000 0.204 167 L C 2.535 179.206 176.870 -0.331 0.000 1.076 167 L CA 1.498 56.105 54.840 -0.389 0.000 0.753 167 L CB -0.513 41.017 42.059 -0.883 0.000 0.910 167 L HN 0.329 nan 8.230 nan 0.000 0.439 168 K N 0.374 120.636 120.400 -0.230 0.000 2.097 168 K HA -0.286 4.034 4.320 -0.000 0.000 0.214 168 K C 1.973 178.570 176.600 -0.004 0.000 1.052 168 K CA 2.469 58.751 56.287 -0.009 0.000 0.932 168 K CB -0.166 32.379 32.500 0.075 0.000 0.716 168 K HN 0.555 nan 8.250 nan 0.000 0.455 169 E N -0.223 119.962 120.200 -0.024 0.000 2.140 169 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 169 E C 1.531 178.121 176.600 -0.016 0.000 0.973 169 E CA 1.199 57.592 56.400 -0.012 0.000 0.829 169 E CB 0.019 29.709 29.700 -0.015 0.000 0.781 169 E HN 0.192 nan 8.360 nan 0.000 0.466 170 S N -0.582 115.097 115.700 -0.034 0.000 2.631 170 S HA 0.015 4.485 4.470 -0.000 0.000 0.217 170 S C 0.028 174.606 174.600 -0.038 0.000 0.958 170 S CA -0.741 57.433 58.200 -0.043 0.000 0.920 170 S CB -0.554 62.610 63.200 -0.059 0.000 0.776 170 S HN 0.395 nan 8.310 nan 0.000 0.517 171 Y N 1.943 122.156 120.300 -0.144 0.000 2.341 171 Y HA 0.594 5.144 4.550 -0.000 0.000 0.340 171 Y C -0.203 175.641 175.900 -0.094 0.000 0.997 171 Y CA -0.801 57.216 58.100 -0.138 0.000 1.149 171 Y CB 0.855 39.189 38.460 -0.209 0.000 1.171 171 Y HN 0.279 nan 8.280 nan 0.000 0.494 172 A N 6.245 128.737 122.820 -0.547 0.000 2.343 172 A HA 0.407 4.726 4.320 -0.000 0.000 0.308 172 A C -0.871 176.391 177.584 -0.538 0.000 1.092 172 A CA -0.910 50.929 52.037 -0.330 0.000 0.751 172 A CB 0.523 19.402 19.000 -0.201 0.000 1.203 172 A HN 0.852 nan 8.150 nan 0.000 0.452 173 E N 1.724 121.842 120.200 -0.137 0.000 2.390 173 E HA 0.314 4.664 4.350 -0.000 0.000 0.261 173 E C -0.160 176.433 176.600 -0.013 0.000 1.076 173 E CA -0.082 56.343 56.400 0.042 0.000 0.905 173 E CB 0.180 30.066 29.700 0.309 0.000 0.984 173 E HN 0.600 nan 8.360 nan 0.000 0.427 174 N N -0.595 118.124 118.700 0.031 0.000 2.829 174 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 174 N C -1.045 174.471 175.510 0.010 0.000 1.090 174 N CA 0.869 53.938 53.050 0.031 0.000 0.781 174 N CB -1.353 37.148 38.487 0.023 0.000 1.124 174 N HN 0.735 nan 8.380 nan 0.000 0.559 175 A N 0.277 123.079 122.820 -0.030 0.000 2.445 175 A HA 0.512 4.832 4.320 -0.000 0.000 0.242 175 A C 0.936 178.517 177.584 -0.006 0.000 1.075 175 A CA 0.381 52.381 52.037 -0.063 0.000 0.777 175 A CB 0.296 19.201 19.000 -0.159 0.000 1.013 175 A HN 0.690 nan 8.150 nan 0.000 0.493 176 S N 2.001 117.675 115.700 -0.044 0.000 2.568 176 S HA 0.135 4.605 4.470 -0.000 0.000 0.282 176 S C 1.127 175.636 174.600 -0.153 0.000 1.338 176 S CA 0.022 58.196 58.200 -0.045 0.000 1.045 176 S CB 0.344 63.513 63.200 -0.051 0.000 0.873 176 S HN 1.277 nan 8.310 nan 0.000 0.516 177 L N 3.370 124.456 121.223 -0.228 0.000 1.991 177 L HA -0.147 4.193 4.340 -0.000 0.000 0.221 177 L C 2.811 179.478 176.870 -0.337 0.000 1.079 177 L CA 2.891 57.414 54.840 -0.529 0.000 0.778 177 L CB -1.672 40.149 42.059 -0.396 0.000 0.893 177 L HN 1.074 nan 8.230 nan 0.000 0.437 178 T N -1.855 112.582 114.554 -0.194 0.000 2.849 178 T HA -0.172 4.177 4.350 -0.000 0.000 0.270 178 T C 1.487 176.109 174.700 -0.130 0.000 1.066 178 T CA 1.673 63.689 62.100 -0.139 0.000 1.130 178 T CB -0.395 68.419 68.868 -0.091 0.000 0.864 178 T HN 0.519 nan 8.240 nan 0.000 0.481 179 D N 1.059 121.377 120.400 -0.135 0.000 2.085 179 D HA 0.111 4.751 4.640 -0.000 0.000 0.199 179 D C 2.489 178.704 176.300 -0.143 0.000 0.981 179 D CA 1.446 55.373 54.000 -0.122 0.000 0.834 179 D CB -0.889 39.843 40.800 -0.114 0.000 0.992 179 D HN 0.488 nan 8.370 nan 0.000 0.457 180 A N 0.726 123.439 122.820 -0.179 0.000 1.948 180 A HA -0.169 4.150 4.320 -0.000 0.000 0.220 180 A C 2.113 179.614 177.584 -0.138 0.000 1.177 180 A CA 1.180 53.115 52.037 -0.169 0.000 0.636 180 A CB -0.760 18.135 19.000 -0.175 0.000 0.815 180 A HN 0.250 nan 8.150 nan 0.000 0.449 181 L N -0.058 121.067 121.223 -0.163 0.000 2.046 181 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 181 L C 2.457 179.280 176.870 -0.079 0.000 1.077 181 L CA 1.971 56.742 54.840 -0.116 0.000 0.747 181 L CB -0.594 41.391 42.059 -0.123 0.000 0.896 181 L HN 0.367 nan 8.230 nan 0.000 0.432 182 R N -0.374 120.076 120.500 -0.082 0.000 2.062 182 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 182 R C 2.298 178.561 176.300 -0.061 0.000 1.136 182 R CA 1.895 57.957 56.100 -0.064 0.000 0.948 182 R CB -0.679 29.583 30.300 -0.064 0.000 0.845 182 R HN 0.404 nan 8.270 nan 0.000 0.430 183 I N 1.108 121.632 120.570 -0.076 0.000 2.185 183 I HA -0.335 3.835 4.170 -0.000 0.000 0.246 183 I C 2.693 178.775 176.117 -0.059 0.000 1.088 183 I CA 1.569 62.824 61.300 -0.075 0.000 1.347 183 I CB -0.580 37.361 38.000 -0.100 0.000 1.041 183 I HN 0.218 nan 8.210 nan 0.000 0.415 184 A N 0.521 123.312 122.820 -0.047 0.000 1.855 184 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 184 A C 2.428 179.998 177.584 -0.023 0.000 1.191 184 A CA 1.609 53.629 52.037 -0.028 0.000 0.613 184 A CB -1.009 17.984 19.000 -0.011 0.000 0.829 184 A HN 0.209 nan 8.150 nan 0.000 0.442 185 V N 0.140 120.039 119.914 -0.024 0.000 2.469 185 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 185 V C 2.999 179.081 176.094 -0.020 0.000 1.064 185 V CA 1.874 64.164 62.300 -0.017 0.000 1.066 185 V CB -1.295 30.517 31.823 -0.018 0.000 0.667 185 V HN 0.632 nan 8.190 nan 0.000 0.461 186 A N 0.313 123.115 122.820 -0.030 0.000 1.835 186 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 186 A C 2.475 180.040 177.584 -0.030 0.000 1.199 186 A CA 2.200 54.218 52.037 -0.031 0.000 0.615 186 A CB -1.091 17.885 19.000 -0.039 0.000 0.838 186 A HN 0.591 nan 8.150 nan 0.000 0.444 187 A N -0.684 122.112 122.820 -0.041 0.000 2.032 187 A HA -0.095 4.225 4.320 -0.000 0.000 0.221 187 A C 2.147 179.715 177.584 -0.025 0.000 1.165 187 A CA 1.583 53.593 52.037 -0.045 0.000 0.645 187 A CB -0.593 18.361 19.000 -0.076 0.000 0.807 187 A HN 0.502 nan 8.150 nan 0.000 0.453 188 L N -1.171 120.042 121.223 -0.015 0.000 2.156 188 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 188 L C 2.787 179.656 176.870 -0.002 0.000 1.095 188 L CA 0.881 55.720 54.840 -0.003 0.000 0.770 188 L CB -0.433 41.629 42.059 0.005 0.000 0.914 188 L HN 0.439 nan 8.230 nan 0.000 0.439 189 R N 0.364 120.860 120.500 -0.007 0.000 2.103 189 R HA -0.117 4.223 4.340 -0.000 0.000 0.242 189 R C 1.362 177.660 176.300 -0.004 0.000 1.142 189 R CA 0.885 56.982 56.100 -0.006 0.000 0.960 189 R CB -0.688 29.606 30.300 -0.009 0.000 0.858 189 R HN 0.306 nan 8.270 nan 0.000 0.439 206 A N 0.303 123.129 122.820 0.009 0.000 2.470 206 A HA 0.654 4.974 4.320 -0.000 0.000 0.251 206 A C 1.378 178.971 177.584 0.015 0.000 1.245 206 A CA 0.893 52.938 52.037 0.012 0.000 0.932 206 A CB 0.185 19.190 19.000 0.009 0.000 1.037 206 A HN 0.600 nan 8.150 nan 0.000 0.522 207 S N 0.126 115.834 115.700 0.015 0.000 2.575 207 S HA 0.432 4.902 4.470 -0.000 0.000 0.237 207 S C -0.031 174.584 174.600 0.024 0.000 0.975 207 S CA -0.100 58.111 58.200 0.017 0.000 0.960 207 S CB -0.261 62.947 63.200 0.014 0.000 0.822 207 S HN 0.441 nan 8.310 nan 0.000 0.472 208 L N 1.565 122.804 121.223 0.027 0.000 2.362 208 L HA 0.531 4.871 4.340 -0.000 0.000 0.271 208 L C -0.198 176.701 176.870 0.048 0.000 1.002 208 L CA -0.431 54.431 54.840 0.036 0.000 0.818 208 L CB 2.203 44.279 42.059 0.028 0.000 1.298 208 L HN 0.102 nan 8.230 nan 0.000 0.420 209 E N 2.331 122.569 120.200 0.065 0.000 2.129 209 E HA 0.533 4.882 4.350 -0.000 0.000 0.268 209 E C -1.648 175.010 176.600 0.098 0.000 0.900 209 E CA -0.510 55.941 56.400 0.085 0.000 0.755 209 E CB 1.894 31.656 29.700 0.104 0.000 1.117 209 E HN 0.273 nan 8.360 nan 0.000 0.410 210 V N 2.488 122.455 119.914 0.088 0.000 2.735 210 V HA 0.887 5.007 4.120 -0.000 0.000 0.310 210 V C -0.511 175.629 176.094 0.078 0.000 1.061 210 V CA -0.579 61.774 62.300 0.090 0.000 0.913 210 V CB 1.608 33.459 31.823 0.047 0.000 1.005 210 V HN 0.803 nan 8.190 nan 0.000 0.428 211 A N 3.257 126.141 122.820 0.107 0.000 2.612 211 A HA 0.964 5.284 4.320 -0.000 0.000 0.293 211 A C -1.155 176.483 177.584 0.090 0.000 1.075 211 A CA -0.346 51.675 52.037 -0.026 0.000 0.680 211 A CB 2.144 21.078 19.000 -0.109 0.000 1.279 211 A HN 1.764 nan 8.150 nan 0.000 0.411 212 V N -1.465 118.412 119.914 -0.062 0.000 3.078 212 V HA 0.859 4.979 4.120 -0.000 0.000 0.311 212 V C -1.381 174.759 176.094 0.076 0.000 1.138 212 V CA -0.951 61.423 62.300 0.124 0.000 1.007 212 V CB 1.734 33.666 31.823 0.180 0.000 1.045 212 V HN 0.896 nan 8.190 nan 0.000 0.432 213 L N 2.687 124.018 121.223 0.181 0.000 2.264 213 L HA 0.590 4.930 4.340 -0.000 0.000 0.287 213 L C -0.263 176.650 176.870 0.072 0.000 1.039 213 L CA 0.315 55.261 54.840 0.178 0.000 0.829 213 L CB 0.508 42.701 42.059 0.224 0.000 1.211 213 L HN 0.845 nan 8.230 nan 0.000 0.427 214 D N 3.186 123.631 120.400 0.076 0.000 2.347 214 D HA 0.299 4.938 4.640 -0.000 0.000 0.235 214 D C 0.759 177.090 176.300 0.051 0.000 1.149 214 D CA 0.030 54.066 54.000 0.059 0.000 0.850 214 D CB 1.830 42.677 40.800 0.079 0.000 1.061 214 D HN 0.629 nan 8.370 nan 0.000 0.487 215 A N 3.874 126.693 122.820 -0.002 0.000 2.168 215 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 215 A C 1.724 179.331 177.584 0.039 0.000 1.152 215 A CA 0.691 52.728 52.037 0.001 0.000 0.716 215 A CB -0.265 18.697 19.000 -0.062 0.000 0.794 215 A HN 0.609 nan 8.150 nan 0.000 0.465 216 N N -0.825 117.912 118.700 0.062 0.000 2.336 216 N HA 0.034 4.774 4.740 -0.000 0.000 0.189 216 N C 0.402 176.072 175.510 0.266 0.000 1.113 216 N CA -0.137 52.979 53.050 0.111 0.000 0.858 216 N CB 0.152 38.684 38.487 0.075 0.000 0.970 216 N HN 0.123 nan 8.380 nan 0.000 0.471 217 R N 0.936 121.565 120.500 0.214 0.000 2.441 217 R HA 0.124 4.463 4.340 -0.000 0.000 0.284 217 R C -1.506 174.917 176.300 0.206 0.000 1.070 217 R CA -1.547 54.655 56.100 0.171 0.000 1.047 217 R CB 0.646 31.014 30.300 0.112 0.000 1.016 217 R HN 0.162 nan 8.270 nan 0.000 0.477 218 P HA -0.114 nan 4.420 nan 0.000 0.216 218 P C 0.754 178.028 177.300 -0.044 0.000 1.153 218 P CA 1.409 64.369 63.100 -0.233 0.000 0.848 218 P CB 0.568 32.086 31.700 -0.304 0.000 0.787 219 R N -1.668 118.834 120.500 0.003 0.000 3.007 219 R HA 0.195 4.535 4.340 -0.000 0.000 0.162 219 R C 0.631 176.955 176.300 0.040 0.000 1.083 219 R CA -0.168 55.950 56.100 0.030 0.000 1.093 219 R CB 0.666 30.965 30.300 -0.002 0.000 1.305 219 R HN -0.112 nan 8.270 nan 0.000 0.511 220 R N 1.147 121.668 120.500 0.035 0.000 2.248 220 R HA 0.245 4.585 4.340 -0.000 0.000 0.328 220 R C 0.274 176.636 176.300 0.103 0.000 1.067 220 R CA 0.290 56.425 56.100 0.058 0.000 0.924 220 R CB 1.617 31.951 30.300 0.058 0.000 1.013 220 R HN 0.370 nan 8.270 nan 0.000 0.454 221 A N 4.716 127.613 122.820 0.129 0.000 1.975 221 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 221 A C 0.675 178.372 177.584 0.188 0.000 1.170 221 A CA 0.206 52.328 52.037 0.142 0.000 0.656 221 A CB -0.030 19.046 19.000 0.128 0.000 0.821 221 A HN 0.648 nan 8.150 nan 0.000 0.449 222 F N 1.044 121.052 119.950 0.097 0.000 2.572 222 F HA 0.391 4.918 4.527 -0.000 0.000 0.370 222 F C 0.713 176.574 175.800 0.102 0.000 1.103 222 F CA 0.519 58.589 58.000 0.117 0.000 1.286 222 F CB 0.299 39.359 39.000 0.100 0.000 1.105 222 F HN 0.207 nan 8.300 nan 0.000 0.583 223 R N 5.045 125.231 120.500 -0.523 0.000 2.707 223 R HA 0.563 4.903 4.340 -0.000 0.000 0.272 223 R C -1.420 174.598 176.300 -0.470 0.000 1.011 223 R CA -0.934 54.985 56.100 -0.302 0.000 0.893 223 R CB 1.670 31.910 30.300 -0.100 0.000 1.233 223 R HN 0.769 nan 8.270 nan 0.000 0.464 224 R N 2.789 123.173 120.500 -0.194 0.000 2.807 224 R HA 0.526 4.866 4.340 -0.000 0.000 0.276 224 R C -0.629 175.649 176.300 -0.036 0.000 0.979 224 R CA -0.847 55.186 56.100 -0.112 0.000 0.928 224 R CB 1.956 32.265 30.300 0.014 0.000 1.191 224 R HN 0.431 nan 8.270 nan 0.000 0.471 225 I N 1.823 122.383 120.570 -0.016 0.000 2.328 225 I HA 0.140 4.309 4.170 -0.000 0.000 0.287 225 I C 0.881 177.006 176.117 0.014 0.000 1.012 225 I CA -0.344 60.954 61.300 -0.003 0.000 1.195 225 I CB 1.807 39.802 38.000 -0.009 0.000 1.350 225 I HN 0.688 nan 8.210 nan 0.000 0.464 226 T N 4.226 118.790 114.554 0.017 0.000 2.788 226 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 226 T C 1.401 176.113 174.700 0.020 0.000 1.044 226 T CA 1.722 63.836 62.100 0.024 0.000 1.139 226 T CB 0.116 68.999 68.868 0.024 0.000 0.867 226 T HN 1.003 nan 8.240 nan 0.000 0.454 227 G N -0.253 108.555 108.800 0.013 0.000 4.460 227 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.182 227 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.182 227 G C 1.361 176.264 174.900 0.005 0.000 1.512 227 G CA 0.507 45.613 45.100 0.010 0.000 0.856 227 G HN 0.329 nan 8.290 nan 0.000 0.289 228 S N 1.835 117.539 115.700 0.005 0.000 2.368 228 S HA 0.093 4.563 4.470 -0.000 0.000 0.225 228 S C 2.634 177.233 174.600 -0.001 0.000 1.030 228 S CA 2.197 60.399 58.200 0.002 0.000 0.999 228 S CB -0.460 62.742 63.200 0.003 0.000 0.844 228 S HN 1.219 nan 8.310 nan 0.000 0.459 229 A N 1.471 124.291 122.820 -0.000 0.000 1.902 229 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 229 A C 2.140 179.718 177.584 -0.011 0.000 1.181 229 A CA 1.229 53.263 52.037 -0.005 0.000 0.623 229 A CB -0.705 18.293 19.000 -0.003 0.000 0.818 229 A HN 0.382 nan 8.150 nan 0.000 0.443 230 L N -0.748 120.471 121.223 -0.007 0.000 2.046 230 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 230 L C 2.526 179.387 176.870 -0.014 0.000 1.077 230 L CA 2.397 57.230 54.840 -0.011 0.000 0.747 230 L CB -0.607 41.451 42.059 -0.002 0.000 0.896 230 L HN 0.460 nan 8.230 nan 0.000 0.432 231 Q N -0.688 119.106 119.800 -0.009 0.000 2.124 231 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 231 Q C 2.186 178.177 176.000 -0.014 0.000 0.977 231 Q CA 1.890 57.688 55.803 -0.010 0.000 0.850 231 Q CB -0.379 28.355 28.738 -0.006 0.000 0.901 231 Q HN 0.565 nan 8.270 nan 0.000 0.429 232 A N -0.223 122.588 122.820 -0.014 0.000 1.902 232 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 232 A C 1.812 179.382 177.584 -0.024 0.000 1.181 232 A CA 1.297 53.324 52.037 -0.016 0.000 0.623 232 A CB -0.545 18.447 19.000 -0.014 0.000 0.818 232 A HN 0.424 nan 8.150 nan 0.000 0.443 233 L N -0.965 120.240 121.223 -0.029 0.000 2.611 233 L HA 0.292 4.632 4.340 -0.000 0.000 0.229 233 L C 0.668 177.513 176.870 -0.042 0.000 1.137 233 L CA -0.184 54.630 54.840 -0.042 0.000 0.901 233 L CB -0.071 41.954 42.059 -0.056 0.000 1.098 233 L HN 0.334 nan 8.230 nan 0.000 0.456 234 L N 0.000 121.204 121.223 -0.031 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 234 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502