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 3l4b_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKVIIIGGET TAYYLARSML SRKYGVVIIN KDRELCEEFA KKLKATIIHG DATA SEQUENCE DGSHKEILRD AEVSKNDVVV ILTPRDEVNL FIAQLVMKDF GVKRVVSLVN DATA SEQUENCE DPGNMEIFKK MGITTVLNLT TLITNTVEAL IFPDEFSSII PLEQGIEFLS DATA SEQUENCE VNXXXXSPVV GKKLKDLPLP RDSIIAAIVR GGVLVVPRGD TEXXXXXKLY DATA SEQUENCE VIVSAEAKET VEET 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 K N 2.596 123.013 120.400 0.027 0.000 2.340 2 K HA 0.892 5.212 4.320 -0.000 0.000 0.244 2 K C -1.276 175.310 176.600 -0.024 0.000 0.973 2 K CA -0.537 55.763 56.287 0.021 0.000 0.828 2 K CB 2.100 34.611 32.500 0.018 0.000 1.226 2 K HN 0.565 nan 8.250 nan 0.000 0.437 3 V N 2.163 122.048 119.914 -0.048 0.000 2.334 3 V HA 0.262 4.382 4.120 -0.000 0.000 0.267 3 V C -0.238 175.822 176.094 -0.057 0.000 1.040 3 V CA -0.776 61.467 62.300 -0.096 0.000 0.866 3 V CB 0.658 32.376 31.823 -0.175 0.000 1.019 3 V HN 0.624 nan 8.190 nan 0.000 0.468 4 I N 5.561 126.100 120.570 -0.052 0.000 2.294 4 I HA 0.223 4.393 4.170 -0.000 0.000 0.295 4 I C 0.386 176.485 176.117 -0.030 0.000 1.098 4 I CA -0.339 60.938 61.300 -0.038 0.000 1.277 4 I CB 0.393 38.362 38.000 -0.052 0.000 1.434 4 I HN 0.515 nan 8.210 nan 0.000 0.498 5 I N 5.658 126.220 120.570 -0.013 0.000 2.291 5 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 5 I C 0.560 176.698 176.117 0.034 0.000 1.064 5 I CA -0.440 60.864 61.300 0.007 0.000 1.269 5 I CB 0.320 38.325 38.000 0.009 0.000 1.418 5 I HN 0.556 nan 8.210 nan 0.000 0.485 6 I N 4.864 125.452 120.570 0.029 0.000 2.257 6 I HA 0.664 4.834 4.170 -0.000 0.000 0.290 6 I C 1.122 177.275 176.117 0.060 0.000 1.137 6 I CA -0.265 61.057 61.300 0.037 0.000 1.255 6 I CB -0.843 37.170 38.000 0.021 0.000 1.485 6 I HN 1.159 nan 8.210 nan 0.000 0.534 7 G N 2.675 111.525 108.800 0.084 0.000 2.825 7 G HA2 0.310 4.270 3.960 -0.000 0.000 0.686 7 G HA3 0.310 4.270 3.960 -0.000 0.000 0.686 7 G C 0.377 175.333 174.900 0.094 0.000 1.362 7 G CA -0.050 45.104 45.100 0.089 0.000 0.975 7 G HN 2.026 nan 8.290 nan 0.000 0.594 8 G N -0.403 108.462 108.800 0.108 0.000 3.298 8 G HA2 0.677 4.637 3.960 -0.000 0.000 0.226 8 G HA3 0.677 4.637 3.960 -0.000 0.000 0.226 8 G C 0.816 175.798 174.900 0.138 0.000 1.138 8 G CA 1.350 46.512 45.100 0.104 0.000 1.136 8 G HN 2.914 nan 8.290 nan 0.000 0.618 9 E N -0.783 119.494 120.200 0.128 0.000 3.484 9 E HA -0.486 3.864 4.350 -0.000 0.000 0.416 9 E C 2.215 178.985 176.600 0.283 0.000 1.593 9 E CA 3.369 59.855 56.400 0.142 0.000 1.570 9 E CB -1.734 28.009 29.700 0.072 0.000 1.551 9 E HN 1.801 nan 8.360 nan 0.000 0.437 10 T N -1.495 113.182 114.554 0.205 0.000 2.777 10 T HA 0.055 4.405 4.350 -0.000 0.000 0.266 10 T C 2.374 177.238 174.700 0.274 0.000 1.040 10 T CA 3.868 66.102 62.100 0.222 0.000 1.141 10 T CB -1.079 67.895 68.868 0.176 0.000 0.868 10 T HN 1.547 nan 8.240 nan 0.000 0.444 11 T N 0.327 115.018 114.554 0.228 0.000 2.833 11 T HA 0.248 4.598 4.350 -0.000 0.000 0.269 11 T C 2.243 177.047 174.700 0.173 0.000 1.054 11 T CA 1.980 64.207 62.100 0.211 0.000 1.135 11 T CB -0.782 68.165 68.868 0.133 0.000 0.869 11 T HN 0.513 nan 8.240 nan 0.000 0.466 12 A N -0.204 122.722 122.820 0.178 0.000 1.933 12 A HA 0.087 4.407 4.320 -0.000 0.000 0.218 12 A C 2.228 179.811 177.584 -0.001 0.000 1.175 12 A CA 1.817 53.938 52.037 0.142 0.000 0.628 12 A CB -0.853 18.303 19.000 0.260 0.000 0.814 12 A HN 0.730 nan 8.150 nan 0.000 0.444 13 Y N -0.858 119.335 120.300 -0.179 0.000 2.089 13 Y HA -0.287 4.263 4.550 0.000 0.000 0.282 13 Y C 2.200 177.865 175.900 -0.391 0.000 1.139 13 Y CA 2.227 59.975 58.100 -0.585 0.000 1.123 13 Y CB -0.585 37.500 38.460 -0.625 0.000 0.980 13 Y HN 0.338 nan 8.280 nan 0.000 0.493 14 Y N -0.808 119.501 120.300 0.014 0.000 2.333 14 Y HA -0.237 4.312 4.550 -0.000 0.000 0.290 14 Y C 2.813 178.633 175.900 -0.133 0.000 1.144 14 Y CA 1.449 59.512 58.100 -0.062 0.000 1.228 14 Y CB -1.013 37.497 38.460 0.083 0.000 0.985 14 Y HN 0.230 nan 8.280 nan 0.000 0.542 15 L N -0.499 120.738 121.223 0.023 0.000 2.056 15 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 15 L C 2.481 179.288 176.870 -0.104 0.000 1.078 15 L CA 1.623 56.449 54.840 -0.023 0.000 0.749 15 L CB -1.387 40.667 42.059 -0.009 0.000 0.901 15 L HN 0.418 nan 8.230 nan 0.000 0.433 16 A N -0.270 122.427 122.820 -0.205 0.000 1.902 16 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 16 A C 2.436 179.854 177.584 -0.277 0.000 1.181 16 A CA 1.997 53.883 52.037 -0.252 0.000 0.623 16 A CB -0.811 17.969 19.000 -0.367 0.000 0.818 16 A HN 0.666 nan 8.150 nan 0.000 0.443 17 R N -0.455 119.791 120.500 -0.423 0.000 2.091 17 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 17 R C 2.478 178.699 176.300 -0.131 0.000 1.136 17 R CA 1.897 57.792 56.100 -0.342 0.000 0.959 17 R CB -0.361 29.668 30.300 -0.453 0.000 0.856 17 R HN 0.508 nan 8.270 nan 0.000 0.437 18 S N -0.335 115.322 115.700 -0.072 0.000 2.345 18 S HA -0.122 4.348 4.470 -0.000 0.000 0.220 18 S C 1.957 176.574 174.600 0.028 0.000 1.031 18 S CA 1.264 59.461 58.200 -0.004 0.000 0.996 18 S CB -0.059 63.150 63.200 0.015 0.000 0.882 18 S HN 0.259 nan 8.310 nan 0.000 0.445 19 M N 1.683 121.297 119.600 0.022 0.000 2.080 19 M HA -0.049 4.431 4.480 -0.000 0.000 0.260 19 M C 2.704 179.094 176.300 0.151 0.000 1.068 19 M CA 1.777 57.148 55.300 0.118 0.000 1.109 19 M CB -2.160 30.449 32.600 0.015 0.000 1.342 19 M HN 0.476 nan 8.290 nan 0.000 0.405 20 L N -0.609 120.632 121.223 0.031 0.000 2.042 20 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 20 L C 2.643 179.511 176.870 -0.003 0.000 1.076 20 L CA 2.814 57.656 54.840 0.004 0.000 0.749 20 L CB -2.385 39.642 42.059 -0.054 0.000 0.893 20 L HN 0.623 nan 8.230 nan 0.000 0.432 21 S N -1.263 114.432 115.700 -0.008 0.000 2.423 21 S HA -0.216 4.254 4.470 -0.000 0.000 0.231 21 S C 2.055 176.644 174.600 -0.018 0.000 1.014 21 S CA 1.291 59.483 58.200 -0.013 0.000 0.965 21 S CB -0.563 62.633 63.200 -0.007 0.000 0.785 21 S HN 0.708 nan 8.310 nan 0.000 0.495 22 R N 1.344 121.850 120.500 0.011 0.000 2.423 22 R HA 0.341 4.681 4.340 -0.000 0.000 0.248 22 R C 1.116 177.249 176.300 -0.278 0.000 1.019 22 R CA 0.736 56.799 56.100 -0.061 0.000 1.119 22 R CB -0.687 29.679 30.300 0.110 0.000 1.176 22 R HN 0.539 nan 8.270 nan 0.000 0.526 23 K N -0.877 119.427 120.400 -0.159 0.000 3.020 23 K HA -0.251 4.069 4.320 -0.000 0.000 0.266 23 K C -0.608 175.863 176.600 -0.215 0.000 1.067 23 K CA 1.801 57.984 56.287 -0.174 0.000 0.780 23 K CB -2.966 29.424 32.500 -0.183 0.000 1.220 23 K HN 0.349 nan 8.250 nan 0.000 0.483 24 Y N -0.425 119.861 120.300 -0.024 0.000 2.392 24 Y HA 0.585 5.135 4.550 0.000 0.000 0.323 24 Y C 1.663 177.549 175.900 -0.024 0.000 1.291 24 Y CA -0.359 57.728 58.100 -0.022 0.000 1.345 24 Y CB 1.522 39.968 38.460 -0.023 0.000 1.320 24 Y HN 0.320 nan 8.280 nan 0.000 0.518 25 G N -0.205 108.707 108.800 0.185 0.000 2.332 25 G HA2 0.563 4.523 3.960 -0.000 0.000 0.310 25 G HA3 0.563 4.523 3.960 -0.000 0.000 0.310 25 G C -1.469 173.465 174.900 0.056 0.000 1.123 25 G CA -0.406 44.745 45.100 0.085 0.000 0.873 25 G HN 0.785 nan 8.290 nan 0.000 0.460 26 V N 2.120 122.049 119.914 0.025 0.000 2.487 26 V HA 0.701 4.821 4.120 -0.000 0.000 0.298 26 V C -0.315 175.780 176.094 0.001 0.000 1.028 26 V CA -1.001 61.298 62.300 -0.002 0.000 0.860 26 V CB 2.164 33.972 31.823 -0.026 0.000 0.991 26 V HN 0.552 nan 8.190 nan 0.000 0.427 27 V N 5.677 125.591 119.914 -0.001 0.000 2.357 27 V HA 0.675 4.795 4.120 -0.000 0.000 0.284 27 V C 0.504 176.612 176.094 0.022 0.000 1.018 27 V CA -0.318 61.989 62.300 0.011 0.000 0.841 27 V CB 1.148 32.972 31.823 0.002 0.000 0.991 27 V HN 1.135 nan 8.190 nan 0.000 0.437 28 I N 5.408 126.012 120.570 0.056 0.000 2.325 28 I HA 0.714 4.884 4.170 -0.000 0.000 0.291 28 I C -0.069 176.109 176.117 0.102 0.000 1.019 28 I CA -0.284 61.081 61.300 0.108 0.000 1.302 28 I CB 1.107 39.236 38.000 0.216 0.000 1.401 28 I HN 0.519 nan 8.210 nan 0.000 0.485 29 I N 6.550 127.167 120.570 0.079 0.000 2.405 29 I HA 0.516 4.686 4.170 -0.000 0.000 0.280 29 I C -0.068 176.083 176.117 0.057 0.000 1.027 29 I CA -1.056 60.274 61.300 0.050 0.000 1.161 29 I CB 0.236 38.242 38.000 0.011 0.000 1.300 29 I HN 0.911 nan 8.210 nan 0.000 0.463 30 N N 3.345 122.082 118.700 0.061 0.000 2.238 30 N HA 0.482 5.222 4.740 -0.000 0.000 0.302 30 N C 0.731 176.284 175.510 0.071 0.000 1.072 30 N CA -0.001 53.075 53.050 0.043 0.000 0.792 30 N CB 2.471 40.951 38.487 -0.012 0.000 1.425 30 N HN 0.563 nan 8.380 nan 0.000 0.478 31 K N 0.807 121.234 120.400 0.044 0.000 2.426 31 K HA 0.012 4.332 4.320 -0.000 0.000 0.193 31 K C 0.246 176.965 176.600 0.198 0.000 1.028 31 K CA 0.575 56.891 56.287 0.048 0.000 1.047 31 K CB -0.234 32.253 32.500 -0.021 0.000 0.821 31 K HN 0.613 nan 8.250 nan 0.000 0.513 32 D N 0.448 120.903 120.400 0.092 0.000 2.441 32 D HA 0.131 4.771 4.640 -0.000 0.000 0.221 32 D C 1.123 177.315 176.300 -0.179 0.000 1.156 32 D CA -0.600 53.385 54.000 -0.026 0.000 0.896 32 D CB 0.870 41.610 40.800 -0.100 0.000 1.028 32 D HN 0.303 nan 8.370 nan 0.000 0.509 33 R N 2.983 123.257 120.500 -0.377 0.000 2.119 33 R HA -0.192 4.148 4.340 -0.000 0.000 0.246 33 R C 1.395 177.476 176.300 -0.366 0.000 1.146 33 R CA 1.481 57.144 56.100 -0.727 0.000 0.962 33 R CB 0.152 30.073 30.300 -0.631 0.000 0.863 33 R HN 0.409 nan 8.270 nan 0.000 0.442 34 E N 0.396 120.452 120.200 -0.241 0.000 2.031 34 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 34 E C 2.012 178.490 176.600 -0.203 0.000 0.994 34 E CA 1.323 57.617 56.400 -0.177 0.000 0.800 34 E CB -0.295 29.328 29.700 -0.128 0.000 0.752 34 E HN 0.331 nan 8.360 nan 0.000 0.447 35 L N 0.519 121.582 121.223 -0.267 0.000 2.141 35 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 35 L C 2.433 178.943 176.870 -0.600 0.000 1.094 35 L CA 1.189 55.769 54.840 -0.433 0.000 0.763 35 L CB -0.239 41.514 42.059 -0.509 0.000 0.908 35 L HN 0.112 nan 8.230 nan 0.000 0.437 36 C N -0.138 118.914 119.300 -0.413 0.000 2.429 36 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 36 C C 2.600 177.530 174.990 -0.101 0.000 1.262 36 C CA 1.108 59.975 59.018 -0.251 0.000 1.733 36 C CB -0.819 26.827 27.740 -0.156 0.000 2.010 36 C HN 0.580 nan 8.230 nan 0.000 0.483 37 E N 0.341 120.470 120.200 -0.119 0.000 2.106 37 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 37 E C 2.443 179.050 176.600 0.010 0.000 0.984 37 E CA 1.502 57.873 56.400 -0.048 0.000 0.806 37 E CB -0.192 29.464 29.700 -0.073 0.000 0.750 37 E HN 0.798 nan 8.360 nan 0.000 0.458 38 E N 1.127 121.325 120.200 -0.003 0.000 2.077 38 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 38 E C 1.682 178.441 176.600 0.265 0.000 0.989 38 E CA 1.229 57.678 56.400 0.081 0.000 0.800 38 E CB -0.847 28.877 29.700 0.040 0.000 0.746 38 E HN 0.105 nan 8.360 nan 0.000 0.452 39 F N 1.002 120.968 119.950 0.027 0.000 2.051 39 F HA 0.060 4.587 4.527 0.000 0.000 0.296 39 F C 3.075 178.904 175.800 0.048 0.000 1.122 39 F CA 0.676 58.720 58.000 0.074 0.000 1.201 39 F CB -1.281 37.757 39.000 0.063 0.000 0.978 39 F HN 0.316 nan 8.300 nan 0.000 0.472 40 A N 0.178 123.144 122.820 0.244 0.000 1.929 40 A HA -0.362 3.958 4.320 -0.000 0.000 0.221 40 A C 2.402 180.042 177.584 0.093 0.000 1.211 40 A CA 3.579 55.692 52.037 0.127 0.000 0.657 40 A CB -1.439 17.609 19.000 0.080 0.000 0.827 40 A HN 0.393 nan 8.150 nan 0.000 0.462 41 K N -1.450 119.005 120.400 0.093 0.000 2.062 41 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 41 K C 2.400 179.042 176.600 0.070 0.000 1.051 41 K CA 2.547 58.874 56.287 0.066 0.000 0.941 41 K CB -1.208 31.323 32.500 0.052 0.000 0.719 41 K HN 0.854 nan 8.250 nan 0.000 0.440 42 K N -0.220 120.244 120.400 0.106 0.000 2.063 42 K HA 0.627 4.947 4.320 -0.000 0.000 0.204 42 K C 1.696 178.336 176.600 0.067 0.000 1.039 42 K CA 0.965 57.320 56.287 0.113 0.000 0.957 42 K CB -1.312 31.306 32.500 0.197 0.000 0.764 42 K HN 0.968 nan 8.250 nan 0.000 0.447 43 L N 1.363 122.604 121.223 0.031 0.000 2.349 43 L HA 0.716 5.056 4.340 -0.000 0.000 0.275 43 L C 1.217 178.064 176.870 -0.038 0.000 1.115 43 L CA -0.133 54.653 54.840 -0.090 0.000 0.820 43 L CB -0.615 41.292 42.059 -0.253 0.000 1.135 43 L HN 0.711 nan 8.230 nan 0.000 0.445 44 K N 2.379 122.749 120.400 -0.049 0.000 3.192 44 K HA 0.761 5.081 4.320 -0.000 0.000 0.269 44 K C 0.262 176.851 176.600 -0.019 0.000 1.270 44 K CA 0.405 56.679 56.287 -0.021 0.000 1.249 44 K CB -0.513 31.975 32.500 -0.019 0.000 1.528 44 K HN 2.149 nan 8.250 nan 0.000 0.360 45 A N -0.287 122.524 122.820 -0.016 0.000 2.392 45 A HA 0.825 5.145 4.320 -0.000 0.000 0.283 45 A C 0.029 177.625 177.584 0.021 0.000 1.197 45 A CA -0.464 51.570 52.037 -0.006 0.000 0.895 45 A CB 0.870 19.853 19.000 -0.028 0.000 1.400 45 A HN 0.265 nan 8.150 nan 0.000 0.461 46 T N 0.972 115.542 114.554 0.027 0.000 2.738 46 T HA 0.504 4.854 4.350 -0.000 0.000 0.298 46 T C -0.012 174.723 174.700 0.058 0.000 0.962 46 T CA 0.536 62.659 62.100 0.038 0.000 0.972 46 T CB 0.046 68.931 68.868 0.029 0.000 0.928 46 T HN 1.190 nan 8.240 nan 0.000 0.474 47 I N 1.945 122.561 120.570 0.076 0.000 2.306 47 I HA 0.820 4.990 4.170 -0.000 0.000 0.288 47 I C 0.432 176.600 176.117 0.084 0.000 1.036 47 I CA -1.373 59.991 61.300 0.106 0.000 1.221 47 I CB -0.472 37.615 38.000 0.145 0.000 1.385 47 I HN 0.927 nan 8.210 nan 0.000 0.472 48 I N 5.023 125.638 120.570 0.075 0.000 2.307 48 I HA 0.554 4.724 4.170 -0.000 0.000 0.289 48 I C 0.354 176.517 176.117 0.077 0.000 1.021 48 I CA -0.939 60.397 61.300 0.060 0.000 1.224 48 I CB 0.296 nan 38.000 nan 0.000 1.376 48 I HN 0.949 nan 8.210 nan 0.000 0.470 49 H N 5.149 124.212 119.070 -0.012 0.000 2.819 49 H HA 0.655 5.211 4.556 -0.000 0.000 0.303 49 H C 0.310 175.613 175.328 -0.041 0.000 1.058 49 H CA 0.790 56.818 56.048 -0.034 0.000 1.471 49 H CB 0.852 30.589 29.762 -0.042 0.000 1.480 49 H HN 1.150 nan 8.280 nan 0.000 0.517 50 G N 4.008 112.560 108.800 -0.414 0.000 2.339 50 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.302 50 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.302 50 G C -1.599 173.165 174.900 -0.226 0.000 1.425 50 G CA -0.909 43.940 45.100 -0.419 0.000 0.899 50 G HN 0.591 nan 8.290 nan 0.000 0.619 51 D N 0.240 120.487 120.400 -0.256 0.000 2.339 51 D HA 0.396 5.036 4.640 -0.000 0.000 0.256 51 D C 1.687 177.998 176.300 0.018 0.000 1.214 51 D CA 0.785 54.707 54.000 -0.130 0.000 0.877 51 D CB 1.101 41.745 40.800 -0.259 0.000 1.111 51 D HN 0.656 nan 8.370 nan 0.000 0.478 52 G N 2.440 111.270 108.800 0.049 0.000 2.479 52 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 52 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 52 G C 1.410 176.395 174.900 0.142 0.000 1.115 52 G CA 1.032 46.172 45.100 0.066 0.000 0.757 52 G HN 0.546 nan 8.290 nan 0.000 0.560 53 S N -0.394 115.453 115.700 0.246 0.000 2.522 53 S HA 0.068 4.538 4.470 -0.000 0.000 0.227 53 S C 0.603 175.421 174.600 0.365 0.000 0.986 53 S CA -0.262 58.164 58.200 0.376 0.000 0.929 53 S CB -0.164 63.220 63.200 0.306 0.000 0.769 53 S HN 0.380 nan 8.310 nan 0.000 0.529 54 H N 1.975 121.123 119.070 0.132 0.000 2.723 54 H HA 0.560 5.116 4.556 -0.000 0.000 0.294 54 H C 1.446 176.853 175.328 0.131 0.000 1.079 54 H CA 0.441 56.559 56.048 0.116 0.000 1.411 54 H CB 1.165 30.958 29.762 0.052 0.000 1.439 54 H HN 0.286 nan 8.280 nan 0.000 0.474 55 K N 3.533 124.077 120.400 0.240 0.000 2.089 55 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 55 K C 1.750 178.527 176.600 0.295 0.000 1.048 55 K CA 2.010 58.483 56.287 0.311 0.000 0.926 55 K CB -0.465 32.172 32.500 0.228 0.000 0.714 55 K HN 0.649 nan 8.250 nan 0.000 0.448 56 E N -0.265 120.061 120.200 0.211 0.000 2.038 56 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 56 E C 2.423 179.098 176.600 0.125 0.000 1.000 56 E CA 1.869 58.363 56.400 0.158 0.000 0.803 56 E CB -0.951 28.825 29.700 0.128 0.000 0.750 56 E HN 0.652 nan 8.360 nan 0.000 0.448 57 I N 1.252 121.886 120.570 0.106 0.000 2.163 57 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 57 I C 2.777 178.901 176.117 0.011 0.000 1.085 57 I CA 1.585 62.907 61.300 0.036 0.000 1.347 57 I CB -1.398 36.603 38.000 0.002 0.000 1.044 57 I HN 0.047 nan 8.210 nan 0.000 0.408 58 L N -0.834 120.378 121.223 -0.018 0.000 2.079 58 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 58 L C 2.980 179.791 176.870 -0.099 0.000 1.081 58 L CA 1.751 56.460 54.840 -0.217 0.000 0.752 58 L CB -0.664 41.021 42.059 -0.624 0.000 0.896 58 L HN 0.456 nan 8.230 nan 0.000 0.433 59 R N -0.118 120.482 120.500 0.167 0.000 2.081 59 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 59 R C 1.891 178.262 176.300 0.117 0.000 1.131 59 R CA 1.486 57.736 56.100 0.249 0.000 0.960 59 R CB -0.327 30.113 30.300 0.233 0.000 0.856 59 R HN 0.409 nan 8.270 nan 0.000 0.436 60 D N 0.581 121.024 120.400 0.072 0.000 2.144 60 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 60 D C 1.678 177.995 176.300 0.028 0.000 0.978 60 D CA 1.342 55.369 54.000 0.044 0.000 0.833 60 D CB -0.137 40.682 40.800 0.031 0.000 0.961 60 D HN 0.227 nan 8.370 nan 0.000 0.470 61 A N 0.537 123.360 122.820 0.006 0.000 2.121 61 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 61 A C 1.182 178.765 177.584 -0.002 0.000 1.154 61 A CA 1.824 53.855 52.037 -0.010 0.000 0.679 61 A CB -0.745 18.228 19.000 -0.046 0.000 0.795 61 A HN 0.330 nan 8.150 nan 0.000 0.458 62 E N -2.393 117.820 120.200 0.023 0.000 2.271 62 E HA 0.030 4.380 4.350 -0.000 0.000 0.223 62 E C 0.464 177.084 176.600 0.033 0.000 1.223 62 E CA 0.935 57.367 56.400 0.054 0.000 0.704 62 E CB -2.848 26.881 29.700 0.048 0.000 1.194 62 E HN 2.201 nan 8.360 nan 0.000 0.375 63 V N -0.625 119.275 119.914 -0.023 0.000 2.425 63 V HA 0.709 4.829 4.120 -0.000 0.000 0.276 63 V C 1.064 177.207 176.094 0.082 0.000 1.017 63 V CA 0.938 63.200 62.300 -0.063 0.000 1.062 63 V CB 0.554 32.198 31.823 -0.299 0.000 0.997 63 V HN 1.660 nan 8.190 nan 0.000 0.476 64 S N 3.910 119.648 115.700 0.063 0.000 2.687 64 S HA 0.683 5.153 4.470 -0.000 0.000 0.283 64 S C 1.493 176.137 174.600 0.074 0.000 1.170 64 S CA -0.038 58.213 58.200 0.085 0.000 1.008 64 S CB 0.772 64.005 63.200 0.055 0.000 1.026 64 S HN 1.631 nan 8.310 nan 0.000 0.541 65 K N 1.173 121.616 120.400 0.072 0.000 2.089 65 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 65 K C 1.410 178.031 176.600 0.035 0.000 1.048 65 K CA 2.329 58.649 56.287 0.054 0.000 0.926 65 K CB -1.053 31.470 32.500 0.039 0.000 0.714 65 K HN 0.717 nan 8.250 nan 0.000 0.448 66 N N 0.736 119.454 118.700 0.030 0.000 2.422 66 N HA -0.018 4.722 4.740 -0.000 0.000 0.181 66 N C -0.442 175.076 175.510 0.014 0.000 1.080 66 N CA 0.150 53.213 53.050 0.021 0.000 0.893 66 N CB 0.032 38.533 38.487 0.024 0.000 0.973 66 N HN 0.513 nan 8.380 nan 0.000 0.456 67 D N 0.288 120.695 120.400 0.012 0.000 2.400 67 D HA 0.094 4.734 4.640 -0.000 0.000 0.238 67 D C 0.393 176.681 176.300 -0.020 0.000 1.157 67 D CA 0.206 54.203 54.000 -0.005 0.000 0.889 67 D CB 0.954 41.748 40.800 -0.010 0.000 1.199 67 D HN 0.006 nan 8.370 nan 0.000 0.436 68 V N 0.930 120.818 119.914 -0.043 0.000 2.311 68 V HA 0.550 4.670 4.120 -0.000 0.000 0.275 68 V C 0.388 176.447 176.094 -0.057 0.000 1.022 68 V CA -0.788 61.479 62.300 -0.056 0.000 0.830 68 V CB 0.892 32.660 31.823 -0.092 0.000 1.012 68 V HN 0.489 nan 8.190 nan 0.000 0.452 69 V N 4.211 124.099 119.914 -0.043 0.000 2.432 69 V HA 0.779 4.899 4.120 -0.000 0.000 0.271 69 V C 0.282 176.360 176.094 -0.026 0.000 1.046 69 V CA 0.070 62.346 62.300 -0.042 0.000 0.945 69 V CB 1.136 32.929 31.823 -0.049 0.000 0.992 69 V HN 1.788 nan 8.190 nan 0.000 0.471 70 V N 4.497 124.396 119.914 -0.024 0.000 2.334 70 V HA 0.793 4.913 4.120 -0.000 0.000 0.281 70 V C 0.160 176.261 176.094 0.011 0.000 1.016 70 V CA -0.198 62.096 62.300 -0.010 0.000 0.832 70 V CB 1.136 32.944 31.823 -0.024 0.000 0.999 70 V HN 1.792 nan 8.190 nan 0.000 0.439 71 I N 3.591 124.179 120.570 0.030 0.000 2.304 71 I HA 0.758 4.928 4.170 -0.000 0.000 0.291 71 I C 0.619 176.762 176.117 0.043 0.000 1.018 71 I CA 0.148 61.478 61.300 0.050 0.000 1.260 71 I CB 0.729 38.780 38.000 0.084 0.000 1.390 71 I HN 1.633 nan 8.210 nan 0.000 0.475 72 L N 4.341 125.591 121.223 0.045 0.000 3.014 72 L HA 0.624 4.964 4.340 -0.000 0.000 0.263 72 L C 1.050 177.946 176.870 0.044 0.000 1.207 72 L CA 0.563 55.427 54.840 0.039 0.000 1.017 72 L CB -1.005 41.084 42.059 0.048 0.000 1.360 72 L HN 1.059 nan 8.230 nan 0.000 0.560 73 T N -1.118 113.467 114.554 0.052 0.000 2.918 73 T HA 0.334 4.684 4.350 -0.000 0.000 0.302 73 T C -0.846 173.877 174.700 0.039 0.000 1.045 73 T CA -0.458 61.673 62.100 0.052 0.000 1.114 73 T CB 1.137 70.044 68.868 0.066 0.000 0.965 73 T HN 0.335 nan 8.240 nan 0.000 0.540 74 P HA 0.091 nan 4.420 nan 0.000 0.241 74 P C 0.198 177.515 177.300 0.029 0.000 1.191 74 P CA 0.345 63.460 63.100 0.025 0.000 0.771 74 P CB 0.239 31.953 31.700 0.024 0.000 0.929 75 R N 0.720 121.248 120.500 0.046 0.000 2.239 75 R HA 0.140 4.480 4.340 -0.000 0.000 0.332 75 R C 0.656 177.015 176.300 0.099 0.000 0.988 75 R CA -0.428 55.708 56.100 0.060 0.000 0.859 75 R CB 0.620 30.952 30.300 0.054 0.000 1.148 75 R HN -0.114 nan 8.270 nan 0.000 0.482 76 D N 2.487 122.953 120.400 0.110 0.000 2.123 76 D HA -0.235 4.405 4.640 -0.000 0.000 0.196 76 D C 1.729 178.200 176.300 0.286 0.000 0.992 76 D CA 1.383 55.511 54.000 0.215 0.000 0.833 76 D CB 0.282 41.196 40.800 0.191 0.000 0.954 76 D HN 0.634 nan 8.370 nan 0.000 0.455 77 E N 1.332 121.635 120.200 0.171 0.000 2.118 77 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 77 E C 2.195 178.880 176.600 0.140 0.000 0.992 77 E CA 0.844 57.322 56.400 0.130 0.000 0.804 77 E CB -0.653 29.090 29.700 0.071 0.000 0.741 77 E HN 0.178 nan 8.360 nan 0.000 0.458 78 V N 2.072 122.068 119.914 0.136 0.000 2.283 78 V HA -0.239 3.881 4.120 -0.000 0.000 0.243 78 V C 1.975 178.206 176.094 0.228 0.000 1.039 78 V CA 2.015 64.406 62.300 0.151 0.000 1.016 78 V CB -0.881 31.003 31.823 0.103 0.000 0.650 78 V HN 0.197 nan 8.190 nan 0.000 0.449 79 N N 0.452 119.295 118.700 0.237 0.000 2.037 79 N HA -0.233 4.507 4.740 -0.000 0.000 0.196 79 N C 1.708 177.396 175.510 0.297 0.000 1.034 79 N CA 1.714 54.938 53.050 0.289 0.000 0.861 79 N CB -0.561 38.128 38.487 0.336 0.000 1.039 79 N HN 0.379 nan 8.380 nan 0.000 0.427 80 L N -0.775 120.598 121.223 0.250 0.000 2.079 80 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 80 L C 1.987 178.842 176.870 -0.025 0.000 1.081 80 L CA 1.186 55.926 54.840 -0.166 0.000 0.752 80 L CB -0.218 41.597 42.059 -0.406 0.000 0.896 80 L HN 0.161 nan 8.230 nan 0.000 0.433 81 F N 0.118 120.050 119.950 -0.030 0.000 2.060 81 F HA -0.226 4.301 4.527 0.001 0.000 0.295 81 F C 2.529 178.333 175.800 0.006 0.000 1.120 81 F CA 2.228 60.218 58.000 -0.016 0.000 1.205 81 F CB -0.514 38.486 39.000 -0.000 0.000 0.986 81 F HN 0.029 nan 8.300 nan 0.000 0.470 82 I N 0.563 121.262 120.570 0.216 0.000 2.236 82 I HA -0.223 3.947 4.170 -0.000 0.000 0.249 82 I C 2.555 178.649 176.117 -0.039 0.000 1.102 82 I CA 2.361 63.717 61.300 0.093 0.000 1.365 82 I CB -2.131 35.957 38.000 0.147 0.000 1.051 82 I HN 0.463 nan 8.210 nan 0.000 0.420 83 A N -0.951 121.861 122.820 -0.013 0.000 1.835 83 A HA -0.244 4.076 4.320 -0.000 0.000 0.215 83 A C 2.219 179.743 177.584 -0.101 0.000 1.199 83 A CA 1.628 53.646 52.037 -0.032 0.000 0.615 83 A CB -0.810 18.194 19.000 0.006 0.000 0.838 83 A HN 0.685 nan 8.150 nan 0.000 0.444 84 Q N -0.691 119.008 119.800 -0.169 0.000 2.135 84 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 84 Q C 2.522 178.391 176.000 -0.218 0.000 0.981 84 Q CA 1.963 57.650 55.803 -0.193 0.000 0.856 84 Q CB -1.123 27.479 28.738 -0.226 0.000 0.902 84 Q HN 0.691 nan 8.270 nan 0.000 0.425 85 L N 0.273 121.281 121.223 -0.358 0.000 2.017 85 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 85 L C 2.838 179.722 176.870 0.024 0.000 1.073 85 L CA 2.446 57.128 54.840 -0.263 0.000 0.745 85 L CB -2.185 39.630 42.059 -0.407 0.000 0.894 85 L HN 0.277 nan 8.230 nan 0.000 0.432 86 V N -1.897 118.000 119.914 -0.027 0.000 2.427 86 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 86 V C 2.515 178.656 176.094 0.078 0.000 1.051 86 V CA 2.773 65.082 62.300 0.015 0.000 1.048 86 V CB -0.416 31.359 31.823 -0.079 0.000 0.666 86 V HN 0.653 nan 8.190 nan 0.000 0.456 87 M N 0.233 119.841 119.600 0.013 0.000 2.160 87 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 87 M C 2.650 178.957 176.300 0.011 0.000 1.073 87 M CA 2.233 57.538 55.300 0.008 0.000 1.142 87 M CB -0.235 32.352 32.600 -0.022 0.000 1.358 87 M HN 0.546 nan 8.290 nan 0.000 0.422 88 K N 0.343 120.735 120.400 -0.014 0.000 2.099 88 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 88 K C 1.475 178.056 176.600 -0.032 0.000 1.047 88 K CA 1.738 58.007 56.287 -0.030 0.000 0.963 88 K CB -1.878 30.587 32.500 -0.058 0.000 0.759 88 K HN 0.569 nan 8.250 nan 0.000 0.451 89 D N -1.183 119.207 120.400 -0.017 0.000 2.333 89 D HA 0.268 4.908 4.640 -0.000 0.000 0.208 89 D C 1.462 177.598 176.300 -0.273 0.000 0.984 89 D CA 0.911 54.837 54.000 -0.123 0.000 0.873 89 D CB -0.143 40.584 40.800 -0.123 0.000 0.935 89 D HN 0.437 nan 8.370 nan 0.000 0.521 90 F N -1.133 118.790 119.950 -0.044 0.000 2.746 90 F HA 0.417 4.944 4.527 0.000 0.000 0.313 90 F C 2.118 177.903 175.800 -0.025 0.000 1.095 90 F CA 0.431 58.414 58.000 -0.029 0.000 1.224 90 F CB 1.306 40.291 39.000 -0.025 0.000 1.060 90 F HN 0.255 nan 8.300 nan 0.000 0.584 91 G N 1.405 110.273 108.800 0.113 0.000 2.176 91 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.252 91 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.252 91 G C -0.010 174.927 174.900 0.061 0.000 1.024 91 G CA 0.133 45.267 45.100 0.057 0.000 0.755 91 G HN 0.127 nan 8.290 nan 0.000 0.507 92 V N 0.206 120.165 119.914 0.075 0.000 2.446 92 V HA 0.492 4.612 4.120 -0.000 0.000 0.276 92 V C 1.739 177.845 176.094 0.021 0.000 1.030 92 V CA 1.471 63.796 62.300 0.041 0.000 1.033 92 V CB 0.524 32.362 31.823 0.024 0.000 0.993 92 V HN 0.740 nan 8.190 nan 0.000 0.477 93 K N 5.334 125.743 120.400 0.016 0.000 2.098 93 K HA 0.104 4.424 4.320 -0.000 0.000 0.203 93 K C 1.171 177.775 176.600 0.006 0.000 1.051 93 K CA 0.739 57.032 56.287 0.010 0.000 0.957 93 K CB -0.063 32.442 32.500 0.009 0.000 0.738 93 K HN 0.667 nan 8.250 nan 0.000 0.447 94 R N 0.342 120.843 120.500 0.002 0.000 2.230 94 R HA 0.554 4.894 4.340 -0.000 0.000 0.337 94 R C -0.654 175.642 176.300 -0.006 0.000 1.063 94 R CA 0.033 56.131 56.100 -0.004 0.000 0.935 94 R CB 1.024 31.317 30.300 -0.012 0.000 1.121 94 R HN 0.314 nan 8.270 nan 0.000 0.486 95 V N 1.870 121.787 119.914 0.004 0.000 2.444 95 V HA 0.781 4.901 4.120 -0.000 0.000 0.294 95 V C -0.174 175.934 176.094 0.025 0.000 1.022 95 V CA -0.830 61.477 62.300 0.012 0.000 0.850 95 V CB 1.760 33.596 31.823 0.022 0.000 0.992 95 V HN 0.592 nan 8.190 nan 0.000 0.426 96 V N 3.071 122.994 119.914 0.015 0.000 2.459 96 V HA 0.930 5.050 4.120 -0.000 0.000 0.295 96 V C 0.048 176.160 176.094 0.030 0.000 1.029 96 V CA -0.289 62.021 62.300 0.016 0.000 0.874 96 V CB 1.564 33.381 31.823 -0.010 0.000 0.985 96 V HN 1.132 nan 8.190 nan 0.000 0.438 97 S N 2.815 118.536 115.700 0.035 0.000 2.536 97 S HA 0.889 5.359 4.470 -0.000 0.000 0.287 97 S C -0.498 174.060 174.600 -0.071 0.000 1.101 97 S CA 0.184 58.397 58.200 0.022 0.000 0.950 97 S CB 1.219 64.496 63.200 0.130 0.000 1.056 97 S HN 2.220 nan 8.310 nan 0.000 0.481 98 L N 3.414 124.592 121.223 -0.075 0.000 2.380 98 L HA 0.848 5.188 4.340 -0.000 0.000 0.273 98 L C -0.104 176.618 176.870 -0.246 0.000 1.138 98 L CA -0.397 54.374 54.840 -0.115 0.000 0.832 98 L CB 0.169 42.195 42.059 -0.055 0.000 1.124 98 L HN 0.691 nan 8.230 nan 0.000 0.454 99 V N 3.631 123.368 119.914 -0.296 0.000 2.409 99 V HA 0.285 4.405 4.120 -0.000 0.000 0.290 99 V C 0.723 176.691 176.094 -0.209 0.000 1.017 99 V CA -0.534 61.512 62.300 -0.423 0.000 0.841 99 V CB 0.730 32.158 31.823 -0.658 0.000 1.003 99 V HN 0.986 nan 8.190 nan 0.000 0.426 100 N N 1.888 120.505 118.700 -0.140 0.000 2.092 100 N HA -0.086 4.654 4.740 -0.000 0.000 0.189 100 N C 0.821 176.302 175.510 -0.049 0.000 1.040 100 N CA 0.922 53.932 53.050 -0.067 0.000 0.845 100 N CB 0.035 38.503 38.487 -0.032 0.000 1.017 100 N HN 0.734 nan 8.380 nan 0.000 0.426 101 D N 1.130 121.509 120.400 -0.036 0.000 2.358 101 D HA 0.038 4.678 4.640 -0.000 0.000 0.258 101 D C -1.604 174.684 176.300 -0.021 0.000 1.223 101 D CA -1.990 52.003 54.000 -0.012 0.000 0.886 101 D CB 0.999 41.808 40.800 0.015 0.000 1.120 101 D HN 0.116 nan 8.370 nan 0.000 0.482 102 P HA -0.132 nan 4.420 nan 0.000 0.218 102 P C 1.313 178.616 177.300 0.005 0.000 1.146 102 P CA 0.947 64.040 63.100 -0.012 0.000 0.813 102 P CB 0.143 31.840 31.700 -0.004 0.000 0.778 103 G N 0.253 109.063 108.800 0.016 0.000 2.432 103 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 103 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 103 G C 1.465 176.398 174.900 0.054 0.000 1.135 103 G CA 0.436 45.555 45.100 0.032 0.000 0.767 103 G HN 0.247 nan 8.290 nan 0.000 0.550 104 N N 0.183 118.921 118.700 0.063 0.000 2.467 104 N HA 0.050 4.790 4.740 -0.000 0.000 0.184 104 N C 2.120 177.735 175.510 0.175 0.000 1.106 104 N CA 0.075 53.209 53.050 0.140 0.000 0.892 104 N CB -0.041 38.549 38.487 0.171 0.000 0.969 104 N HN 0.161 nan 8.380 nan 0.000 0.454 105 M N 0.583 120.220 119.600 0.061 0.000 2.144 105 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 105 M C 1.890 178.269 176.300 0.131 0.000 1.067 105 M CA 1.245 56.572 55.300 0.046 0.000 1.095 105 M CB -0.667 31.936 32.600 0.005 0.000 1.365 105 M HN 0.159 nan 8.290 nan 0.000 0.406 106 E N 0.264 120.532 120.200 0.112 0.000 2.031 106 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 106 E C 2.171 178.839 176.600 0.113 0.000 0.994 106 E CA 1.168 57.624 56.400 0.094 0.000 0.800 106 E CB -0.449 29.289 29.700 0.064 0.000 0.752 106 E HN 0.330 nan 8.360 nan 0.000 0.447 107 I N 0.298 120.946 120.570 0.131 0.000 2.335 107 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 107 I C 2.117 178.262 176.117 0.048 0.000 1.129 107 I CA 0.960 62.304 61.300 0.073 0.000 1.402 107 I CB -0.954 37.070 38.000 0.039 0.000 1.069 107 I HN 0.154 nan 8.210 nan 0.000 0.424 108 F N 1.563 121.520 119.950 0.013 0.000 2.146 108 F HA -0.055 4.471 4.527 -0.000 0.000 0.298 108 F C 2.668 178.472 175.800 0.007 0.000 1.096 108 F CA 2.336 60.342 58.000 0.011 0.000 1.275 108 F CB -1.125 37.883 39.000 0.012 0.000 1.008 108 F HN 0.268 nan 8.300 nan 0.000 0.480 109 K N 0.798 121.312 120.400 0.190 0.000 2.002 109 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 109 K C 2.200 178.834 176.600 0.057 0.000 1.048 109 K CA 2.125 58.473 56.287 0.102 0.000 0.930 109 K CB -1.701 30.846 32.500 0.078 0.000 0.714 109 K HN 0.302 nan 8.250 nan 0.000 0.438 110 K N 0.271 120.698 120.400 0.044 0.000 2.113 110 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 110 K C 2.239 178.836 176.600 -0.005 0.000 1.047 110 K CA 2.033 58.330 56.287 0.016 0.000 0.928 110 K CB -0.653 31.854 32.500 0.011 0.000 0.716 110 K HN 0.404 nan 8.250 nan 0.000 0.446 111 M N -1.141 118.443 119.600 -0.026 0.000 2.492 111 M HA 0.182 4.662 4.480 -0.000 0.000 0.262 111 M C 1.753 178.036 176.300 -0.029 0.000 1.090 111 M CA 0.769 56.036 55.300 -0.054 0.000 1.110 111 M CB -0.363 32.159 32.600 -0.130 0.000 1.407 111 M HN 0.755 nan 8.290 nan 0.000 0.470 112 G N 0.051 108.853 108.800 0.003 0.000 2.141 112 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.231 112 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.231 112 G C 0.273 175.190 174.900 0.029 0.000 0.984 112 G CA 0.161 45.270 45.100 0.014 0.000 0.660 112 G HN 0.689 nan 8.290 nan 0.000 0.525 113 I N 1.629 122.230 120.570 0.052 0.000 2.496 113 I HA 0.789 4.959 4.170 -0.000 0.000 0.285 113 I C 1.114 177.298 176.117 0.111 0.000 1.080 113 I CA 0.358 61.716 61.300 0.097 0.000 1.404 113 I CB 0.439 38.549 38.000 0.182 0.000 1.403 113 I HN 1.144 nan 8.210 nan 0.000 0.539 114 T N 3.015 117.613 114.554 0.074 0.000 2.869 114 T HA 0.590 4.940 4.350 -0.000 0.000 0.295 114 T C 0.243 174.974 174.700 0.053 0.000 0.987 114 T CA 0.331 62.463 62.100 0.054 0.000 1.109 114 T CB 0.500 69.385 68.868 0.028 0.000 0.932 114 T HN 1.693 nan 8.240 nan 0.000 0.518 115 T N -0.454 114.120 114.554 0.032 0.000 2.885 115 T HA 0.699 5.049 4.350 -0.000 0.000 0.285 115 T C 0.285 174.971 174.700 -0.022 0.000 1.019 115 T CA -0.558 61.537 62.100 -0.008 0.000 1.010 115 T CB 0.878 69.721 68.868 -0.042 0.000 1.022 115 T HN 1.124 nan 8.240 nan 0.000 0.466 116 V N 2.522 122.414 119.914 -0.038 0.000 2.715 116 V HA 0.683 4.803 4.120 -0.000 0.000 0.299 116 V C 1.436 177.507 176.094 -0.038 0.000 1.054 116 V CA -0.463 61.818 62.300 -0.032 0.000 1.077 116 V CB -0.642 31.162 31.823 -0.031 0.000 0.972 116 V HN 1.476 nan 8.190 nan 0.000 0.484 117 L N 4.334 125.542 121.223 -0.025 0.000 2.615 117 L HA 0.146 4.486 4.340 -0.000 0.000 0.284 117 L C 0.976 177.827 176.870 -0.032 0.000 1.237 117 L CA 0.627 55.453 54.840 -0.023 0.000 0.905 117 L CB -0.640 41.411 42.059 -0.014 0.000 1.149 117 L HN 1.103 nan 8.230 nan 0.000 0.499 118 N N 2.579 121.258 118.700 -0.036 0.000 2.447 118 N HA 0.291 5.031 4.740 -0.000 0.000 0.263 118 N C 1.252 176.746 175.510 -0.028 0.000 1.226 118 N CA 0.615 53.639 53.050 -0.042 0.000 0.906 118 N CB 1.362 39.824 38.487 -0.042 0.000 1.060 118 N HN 0.966 nan 8.380 nan 0.000 0.468 119 L N 3.650 124.856 121.223 -0.028 0.000 1.976 119 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 119 L C 2.755 179.618 176.870 -0.012 0.000 1.071 119 L CA 2.773 57.603 54.840 -0.017 0.000 0.746 119 L CB -2.175 39.875 42.059 -0.014 0.000 0.890 119 L HN 0.872 nan 8.230 nan 0.000 0.432 120 T N -2.486 112.061 114.554 -0.013 0.000 2.849 120 T HA -0.245 4.105 4.350 -0.000 0.000 0.270 120 T C 1.935 176.632 174.700 -0.004 0.000 1.066 120 T CA 2.610 64.705 62.100 -0.007 0.000 1.130 120 T CB -0.802 68.062 68.868 -0.006 0.000 0.864 120 T HN 0.695 nan 8.240 nan 0.000 0.481 121 T N 1.750 116.300 114.554 -0.007 0.000 2.668 121 T HA -0.039 4.311 4.350 -0.000 0.000 0.262 121 T C 2.122 176.823 174.700 0.000 0.000 1.045 121 T CA 1.649 63.748 62.100 -0.002 0.000 1.152 121 T CB -0.822 68.043 68.868 -0.005 0.000 0.864 121 T HN 0.275 nan 8.240 nan 0.000 0.419 122 L N 1.030 122.251 121.223 -0.003 0.000 1.990 122 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 122 L C 3.013 179.883 176.870 0.000 0.000 1.072 122 L CA 1.287 56.126 54.840 -0.002 0.000 0.755 122 L CB -1.852 40.204 42.059 -0.005 0.000 0.889 122 L HN 0.442 nan 8.230 nan 0.000 0.432 123 I N -1.034 119.536 120.570 -0.001 0.000 2.151 123 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 123 I C 2.591 178.710 176.117 0.003 0.000 1.080 123 I CA 2.007 63.306 61.300 -0.001 0.000 1.339 123 I CB -1.991 36.008 38.000 -0.002 0.000 1.039 123 I HN 0.603 nan 8.210 nan 0.000 0.409 124 T N 0.408 114.966 114.554 0.007 0.000 2.746 124 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 124 T C 1.825 176.538 174.700 0.020 0.000 1.039 124 T CA 1.662 63.770 62.100 0.014 0.000 1.142 124 T CB -0.491 68.387 68.868 0.016 0.000 0.866 124 T HN 0.447 nan 8.240 nan 0.000 0.444 125 N N 1.029 119.739 118.700 0.017 0.000 2.120 125 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 125 N C 2.070 177.593 175.510 0.021 0.000 1.024 125 N CA 1.434 54.497 53.050 0.022 0.000 0.852 125 N CB -0.752 37.744 38.487 0.015 0.000 1.003 125 N HN 0.410 nan 8.380 nan 0.000 0.424 126 T N 1.072 115.632 114.554 0.011 0.000 2.737 126 T HA -0.027 4.323 4.350 -0.000 0.000 0.265 126 T C 2.364 177.065 174.700 0.003 0.000 1.038 126 T CA 1.457 63.560 62.100 0.006 0.000 1.144 126 T CB -0.726 68.142 68.868 -0.000 0.000 0.866 126 T HN 0.230 nan 8.240 nan 0.000 0.434 127 V N 1.686 121.601 119.914 0.002 0.000 2.295 127 V HA -0.046 4.074 4.120 -0.000 0.000 0.246 127 V C 2.620 178.710 176.094 -0.007 0.000 1.049 127 V CA 2.834 65.129 62.300 -0.009 0.000 1.024 127 V CB -1.603 30.215 31.823 -0.008 0.000 0.648 127 V HN 0.563 nan 8.190 nan 0.000 0.447 128 E N 0.309 120.525 120.200 0.027 0.000 2.204 128 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 128 E C 2.321 178.975 176.600 0.090 0.000 0.990 128 E CA 2.011 58.458 56.400 0.078 0.000 0.821 128 E CB -0.842 28.929 29.700 0.119 0.000 0.750 128 E HN 1.228 nan 8.360 nan 0.000 0.477 129 A N 0.347 123.200 122.820 0.054 0.000 1.930 129 A HA 0.248 4.568 4.320 -0.000 0.000 0.217 129 A C 2.798 180.393 177.584 0.019 0.000 1.175 129 A CA 2.650 54.717 52.037 0.050 0.000 0.627 129 A CB -0.799 18.220 19.000 0.031 0.000 0.815 129 A HN 1.238 nan 8.150 nan 0.000 0.443 130 L N -0.971 120.243 121.223 -0.016 0.000 2.109 130 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 130 L C 2.772 179.578 176.870 -0.108 0.000 1.086 130 L CA 2.221 57.034 54.840 -0.046 0.000 0.760 130 L CB -1.795 40.237 42.059 -0.046 0.000 0.910 130 L HN 0.428 nan 8.230 nan 0.000 0.437 131 I N -1.498 118.961 120.570 -0.185 0.000 2.233 131 I HA 0.006 4.176 4.170 -0.000 0.000 0.243 131 I C 1.064 176.805 176.117 -0.626 0.000 1.093 131 I CA 0.330 61.361 61.300 -0.448 0.000 1.380 131 I CB -1.041 36.598 38.000 -0.602 0.000 1.067 131 I HN 0.497 nan 8.210 nan 0.000 0.413 132 F N 1.488 121.437 119.950 -0.001 0.000 2.443 132 F HA 0.453 4.980 4.527 -0.000 0.000 0.369 132 F C -1.595 174.204 175.800 -0.001 0.000 1.090 132 F CA -2.626 55.374 58.000 -0.001 0.000 1.129 132 F CB 0.517 39.517 39.000 -0.001 0.000 1.367 132 F HN -0.045 nan 8.300 nan 0.000 0.465 133 P HA 0.022 nan 4.420 nan 0.000 0.227 133 P C 0.577 177.921 177.300 0.073 0.000 1.161 133 P CA 1.039 64.182 63.100 0.071 0.000 0.788 133 P CB 0.099 31.820 31.700 0.034 0.000 0.822 134 D N -0.810 119.646 120.400 0.092 0.000 2.894 134 D HA 0.471 5.111 4.640 -0.000 0.000 0.248 134 D C 0.311 176.644 176.300 0.055 0.000 1.291 134 D CA 0.114 54.151 54.000 0.063 0.000 0.840 134 D CB -0.416 40.417 40.800 0.055 0.000 1.044 134 D HN 0.369 nan 8.370 nan 0.000 0.484 135 E N -1.716 118.520 120.200 0.060 0.000 2.343 135 E HA 0.607 4.957 4.350 -0.000 0.000 0.278 135 E C -0.107 176.510 176.600 0.028 0.000 0.910 135 E CA -0.574 55.842 56.400 0.028 0.000 0.757 135 E CB 0.363 30.063 29.700 0.001 0.000 1.218 135 E HN 1.285 nan 8.360 nan 0.000 0.435 136 F N 1.107 121.063 119.950 0.010 0.000 2.452 136 F HA 0.529 5.056 4.527 -0.000 0.000 0.358 136 F C 1.047 176.857 175.800 0.016 0.000 1.141 136 F CA 0.194 58.200 58.000 0.011 0.000 1.004 136 F CB -1.314 nan 39.000 nan 0.000 1.046 136 F HN 1.177 nan 8.300 nan 0.000 0.575 137 S N 2.716 118.432 115.700 0.026 0.000 2.480 137 S HA 0.685 5.155 4.470 -0.000 0.000 0.286 137 S C 0.661 175.273 174.600 0.020 0.000 1.180 137 S CA -0.136 58.082 58.200 0.031 0.000 1.075 137 S CB 0.158 nan 63.200 nan 0.000 0.996 137 S HN 2.116 nan 8.310 nan 0.000 0.487 138 S N 1.224 116.935 115.700 0.018 0.000 2.531 138 S HA 0.646 5.116 4.470 -0.000 0.000 0.279 138 S C 1.099 175.706 174.600 0.012 0.000 1.305 138 S CA -0.016 58.191 58.200 0.013 0.000 1.058 138 S CB -0.594 nan 63.200 nan 0.000 0.899 138 S HN 1.659 nan 8.310 nan 0.000 0.493 139 I N 1.844 122.419 120.570 0.009 0.000 6.006 139 I HA 0.724 4.894 4.170 -0.000 0.000 0.187 139 I C 1.220 177.340 176.117 0.005 0.000 0.901 139 I CA 0.802 62.106 61.300 0.007 0.000 1.529 139 I CB -1.249 nan 38.000 nan 0.000 1.326 139 I HN 1.191 nan 8.210 nan 0.000 0.447 140 I N 1.823 122.395 120.570 0.003 0.000 2.339 140 I HA 0.706 4.876 4.170 -0.000 0.000 0.290 140 I C -2.317 173.802 176.117 0.002 0.000 0.994 140 I CA -2.294 59.007 61.300 0.002 0.000 1.191 140 I CB 0.299 nan 38.000 nan 0.000 1.343 140 I HN 0.634 nan 8.210 nan 0.000 0.458 141 P HA 0.472 nan 4.420 nan 0.000 0.267 141 P C 0.582 177.884 177.300 0.004 0.000 1.209 141 P CA 0.317 63.419 63.100 0.003 0.000 0.763 141 P CB 0.711 32.413 31.700 0.004 0.000 0.816 142 L N 3.082 124.308 121.223 0.004 0.000 2.606 142 L HA 0.484 4.824 4.340 -0.000 0.000 0.148 142 L C 1.287 178.160 176.870 0.006 0.000 1.534 142 L CA 0.734 55.577 54.840 0.005 0.000 2.847 142 L CB -1.906 40.156 42.059 0.005 0.000 2.929 142 L HN 0.561 nan 8.230 nan 0.000 0.814 143 E N -0.388 119.816 120.200 0.007 0.000 2.390 143 E HA 0.480 4.830 4.350 -0.000 0.000 0.261 143 E C 0.638 177.243 176.600 0.008 0.000 1.076 143 E CA 0.018 56.422 56.400 0.008 0.000 0.905 143 E CB -0.785 28.919 29.700 0.007 0.000 0.984 143 E HN 2.053 nan 8.360 nan 0.000 0.427 144 Q N 0.136 119.942 119.800 0.010 0.000 2.317 144 Q HA 0.436 4.776 4.340 -0.000 0.000 0.286 144 Q C 1.265 177.271 176.000 0.009 0.000 1.198 144 Q CA 0.934 56.743 55.803 0.011 0.000 0.973 144 Q CB -0.927 27.819 28.738 0.014 0.000 1.207 144 Q HN 2.381 nan 8.270 nan 0.000 0.416 145 G N -1.237 107.568 108.800 0.008 0.000 2.175 145 G HA2 0.318 4.278 3.960 -0.000 0.000 0.182 145 G HA3 0.318 4.278 3.960 -0.000 0.000 0.182 145 G C 0.202 175.105 174.900 0.005 0.000 1.003 145 G CA -0.122 44.981 45.100 0.007 0.000 0.666 145 G HN 2.217 nan 8.290 nan 0.000 0.506 146 I N -0.685 119.888 120.570 0.005 0.000 2.503 146 I HA 0.978 5.148 4.170 -0.000 0.000 0.282 146 I C -0.128 175.992 176.117 0.005 0.000 1.059 146 I CA 0.158 61.460 61.300 0.005 0.000 1.081 146 I CB 0.700 38.703 38.000 0.005 0.000 1.210 146 I HN 1.190 nan 8.210 nan 0.000 0.450 147 E N 2.773 122.976 120.200 0.004 0.000 2.248 147 E HA 0.875 5.225 4.350 -0.000 0.000 0.272 147 E C -0.408 176.194 176.600 0.004 0.000 1.008 147 E CA -0.103 56.300 56.400 0.004 0.000 0.856 147 E CB 1.446 31.148 29.700 0.004 0.000 1.120 147 E HN 2.271 nan 8.360 nan 0.000 0.397 148 F N 0.877 120.829 119.950 0.004 0.000 2.310 148 F HA 0.696 5.223 4.527 -0.000 0.000 0.365 148 F C 0.353 176.157 175.800 0.005 0.000 1.080 148 F CA -0.644 57.358 58.000 0.004 0.000 1.187 148 F CB -0.428 38.575 39.000 0.004 0.000 1.465 148 F HN 1.052 nan 8.300 nan 0.000 0.496 149 L N 0.680 121.906 121.223 0.005 0.000 2.448 149 L HA 0.998 5.337 4.340 -0.000 0.000 0.258 149 L C 0.518 177.392 176.870 0.007 0.000 1.104 149 L CA -0.464 54.380 54.840 0.007 0.000 0.800 149 L CB 0.854 42.917 42.059 0.006 0.000 1.241 149 L HN 2.008 nan 8.230 nan 0.000 0.472 150 S N -1.304 114.402 115.700 0.009 0.000 2.533 150 S HA 0.985 5.455 4.470 -0.000 0.000 0.271 150 S C -0.632 173.976 174.600 0.012 0.000 1.143 150 S CA 0.078 58.284 58.200 0.010 0.000 0.891 150 S CB 0.738 63.944 63.200 0.010 0.000 1.105 150 S HN 2.580 nan 8.310 nan 0.000 0.468 151 V N 1.654 121.575 119.914 0.011 0.000 2.876 151 V HA 0.878 4.998 4.120 -0.000 0.000 0.312 151 V C -0.598 175.503 176.094 0.013 0.000 1.085 151 V CA -1.243 61.065 62.300 0.013 0.000 0.945 151 V CB 1.878 33.707 31.823 0.010 0.000 1.017 151 V HN 0.795 nan 8.190 nan 0.000 0.428 158 P HA 0.142 nan 4.420 nan 0.000 0.219 158 P C 1.705 179.006 177.300 0.001 0.000 1.150 158 P CA 1.479 64.580 63.100 0.001 0.000 0.814 158 P CB -0.464 31.236 31.700 -0.000 0.000 0.787 159 V N 1.118 121.033 119.914 0.002 0.000 2.626 159 V HA 0.029 4.149 4.120 -0.000 0.000 0.252 159 V C 1.725 177.820 176.094 0.002 0.000 1.067 159 V CA 1.795 64.096 62.300 0.002 0.000 1.081 159 V CB -1.520 30.304 31.823 0.002 0.000 0.686 159 V HN 0.112 nan 8.190 nan 0.000 0.468 160 V N 0.442 120.357 119.914 0.003 0.000 2.585 160 V HA 0.510 4.630 4.120 -0.000 0.000 0.296 160 V C 1.553 177.648 176.094 0.002 0.000 1.035 160 V CA 0.552 62.853 62.300 0.003 0.000 1.084 160 V CB -0.402 31.422 31.823 0.003 0.000 0.953 160 V HN 1.856 nan 8.190 nan 0.000 0.483 161 G N 2.080 110.881 108.800 0.002 0.000 2.137 161 G HA2 0.217 4.177 3.960 -0.000 0.000 0.237 161 G HA3 0.217 4.177 3.960 -0.000 0.000 0.237 161 G C 0.181 175.082 174.900 0.001 0.000 1.002 161 G CA 0.801 45.902 45.100 0.002 0.000 0.702 161 G HN 2.185 nan 8.290 nan 0.000 0.515 162 K N -0.759 119.642 120.400 0.001 0.000 2.259 162 K HA 0.993 5.313 4.320 -0.000 0.000 0.252 162 K C 0.122 176.723 176.600 0.001 0.000 0.936 162 K CA 0.545 56.833 56.287 0.001 0.000 0.810 162 K CB 0.922 33.423 32.500 0.001 0.000 1.143 162 K HN 1.591 nan 8.250 nan 0.000 0.427 163 K N 0.532 120.933 120.400 0.001 0.000 2.326 163 K HA 0.633 4.953 4.320 -0.000 0.000 0.275 163 K C 1.608 178.209 176.600 0.001 0.000 1.018 163 K CA 0.305 56.593 56.287 0.001 0.000 0.962 163 K CB 0.028 32.528 32.500 0.001 0.000 0.953 163 K HN 1.731 nan 8.250 nan 0.000 0.475 164 L N 1.705 122.929 121.223 0.001 0.000 2.191 164 L HA 0.001 4.341 4.340 -0.000 0.000 0.212 164 L C 2.814 179.685 176.870 0.001 0.000 1.103 164 L CA 2.958 57.799 54.840 0.001 0.000 0.769 164 L CB -2.205 39.855 42.059 0.001 0.000 0.908 164 L HN 1.046 nan 8.230 nan 0.000 0.438 165 K N 0.073 120.474 120.400 0.001 0.000 2.062 165 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 165 K C 2.134 178.734 176.600 0.000 0.000 1.051 165 K CA 2.069 58.357 56.287 0.001 0.000 0.941 165 K CB -1.952 30.548 32.500 0.001 0.000 0.719 165 K HN 0.867 nan 8.250 nan 0.000 0.440 166 D N -0.294 120.106 120.400 0.000 0.000 2.264 166 D HA 0.380 5.020 4.640 -0.000 0.000 0.208 166 D C 1.267 177.567 176.300 0.000 0.000 0.966 166 D CA 1.057 55.057 54.000 0.000 0.000 0.864 166 D CB -0.960 39.840 40.800 0.000 0.000 0.933 166 D HN 0.798 nan 8.370 nan 0.000 0.499 167 L N 0.988 122.211 121.223 0.000 0.000 2.477 167 L HA 0.548 4.888 4.340 -0.000 0.000 0.272 167 L C -1.990 174.879 176.870 -0.000 0.000 1.157 167 L CA -1.160 53.680 54.840 0.000 0.000 0.889 167 L CB -0.153 41.907 42.059 0.000 0.000 1.158 167 L HN 0.182 nan 8.230 nan 0.000 0.473 168 P HA 0.560 nan 4.420 nan 0.000 0.241 168 P C -0.215 177.085 177.300 -0.001 0.000 1.780 168 P CA -0.093 63.007 63.100 -0.001 0.000 1.111 168 P CB 0.272 31.971 31.700 -0.001 0.000 1.852 169 L N 4.186 125.408 121.223 -0.000 0.000 2.357 169 L HA 0.696 5.036 4.340 -0.000 0.000 0.273 169 L C -1.741 175.129 176.870 -0.000 0.000 1.080 169 L CA -2.038 52.801 54.840 -0.001 0.000 0.803 169 L CB -0.916 41.143 42.059 -0.000 0.000 1.174 169 L HN 0.162 nan 8.230 nan 0.000 0.443 170 P HA 0.469 nan 4.420 nan 0.000 0.271 170 P C 1.330 178.630 177.300 -0.000 0.000 1.233 170 P CA 0.461 63.561 63.100 -0.001 0.000 0.789 170 P CB 0.387 32.086 31.700 -0.001 0.000 0.951 171 R N 0.716 121.216 120.500 0.000 0.000 2.091 171 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 171 R C 1.427 177.727 176.300 0.001 0.000 1.136 171 R CA 2.423 58.524 56.100 0.000 0.000 0.959 171 R CB -1.960 28.340 30.300 0.000 0.000 0.856 171 R HN 0.585 nan 8.270 nan 0.000 0.437 172 D N 0.040 120.441 120.400 0.001 0.000 2.561 172 D HA 0.248 4.888 4.640 -0.000 0.000 0.232 172 D C -0.305 175.996 176.300 0.001 0.000 1.198 172 D CA 0.483 54.484 54.000 0.001 0.000 0.826 172 D CB 0.437 41.238 40.800 0.001 0.000 0.992 172 D HN 0.783 nan 8.370 nan 0.000 0.490 173 S N -0.999 114.702 115.700 0.001 0.000 2.513 173 S HA 0.782 5.252 4.470 -0.000 0.000 0.299 173 S C -0.260 174.340 174.600 0.001 0.000 1.087 173 S CA -0.837 57.364 58.200 0.001 0.000 1.012 173 S CB 1.786 64.986 63.200 0.000 0.000 1.044 173 S HN 0.445 nan 8.310 nan 0.000 0.485 174 I N -0.196 120.375 120.570 0.002 0.000 2.478 174 I HA 0.860 5.030 4.170 -0.000 0.000 0.287 174 I C 0.293 176.411 176.117 0.002 0.000 1.042 174 I CA -1.116 60.185 61.300 0.002 0.000 1.067 174 I CB 0.554 38.555 38.000 0.002 0.000 1.233 174 I HN 1.275 nan 8.210 nan 0.000 0.431 175 I N 4.466 125.037 120.570 0.002 0.000 2.349 175 I HA 0.664 4.834 4.170 -0.000 0.000 0.302 175 I C 1.402 177.521 176.117 0.002 0.000 1.180 175 I CA 0.428 61.729 61.300 0.002 0.000 1.405 175 I CB -0.501 37.500 38.000 0.002 0.000 1.474 175 I HN 1.642 nan 8.210 nan 0.000 0.632 176 A N 3.805 126.627 122.820 0.002 0.000 1.877 176 A HA 0.477 4.797 4.320 -0.000 0.000 0.216 176 A C 1.524 179.109 177.584 0.002 0.000 1.186 176 A CA 1.710 53.748 52.037 0.002 0.000 0.620 176 A CB -0.085 18.917 19.000 0.003 0.000 0.822 176 A HN 2.437 nan 8.150 nan 0.000 0.443 177 A N -2.637 120.184 122.820 0.002 0.000 2.513 177 A HA 0.594 4.914 4.320 -0.000 0.000 0.296 177 A C -0.532 177.053 177.584 0.003 0.000 1.052 177 A CA 0.101 52.139 52.037 0.002 0.000 0.714 177 A CB 0.281 19.283 19.000 0.002 0.000 1.279 177 A HN 1.611 nan 8.150 nan 0.000 0.397 178 I N 0.943 121.514 120.570 0.002 0.000 2.440 178 I HA 0.733 4.903 4.170 -0.000 0.000 0.294 178 I C -0.130 175.989 176.117 0.002 0.000 0.995 178 I CA -0.796 60.505 61.300 0.003 0.000 1.306 178 I CB 1.131 39.133 38.000 0.002 0.000 1.407 178 I HN 0.695 nan 8.210 nan 0.000 0.501 179 V N 5.654 125.569 119.914 0.003 0.000 2.327 179 V HA 0.630 4.750 4.120 -0.000 0.000 0.272 179 V C 0.599 176.695 176.094 0.002 0.000 1.019 179 V CA -0.682 61.619 62.300 0.002 0.000 0.814 179 V CB 0.450 32.275 31.823 0.002 0.000 1.040 179 V HN 1.183 nan 8.190 nan 0.000 0.440 180 R N 2.430 122.931 120.500 0.002 0.000 2.248 180 R HA 0.584 4.924 4.340 -0.000 0.000 0.337 180 R C 1.201 177.502 176.300 0.001 0.000 1.106 180 R CA 0.087 56.188 56.100 0.002 0.000 0.959 180 R CB 0.196 30.497 30.300 0.002 0.000 1.075 180 R HN 2.013 nan 8.270 nan 0.000 0.480 181 G N 0.824 109.624 108.800 0.001 0.000 2.338 181 G HA2 0.167 4.127 3.960 -0.000 0.000 0.296 181 G HA3 0.167 4.127 3.960 -0.000 0.000 0.296 181 G C 1.268 176.168 174.900 0.000 0.000 1.040 181 G CA 0.924 46.025 45.100 0.001 0.000 1.004 181 G HN 2.439 nan 8.290 nan 0.000 0.509 182 G N -3.374 105.426 108.800 0.000 0.000 2.198 182 G HA2 0.320 4.280 3.960 -0.000 0.000 0.257 182 G HA3 0.320 4.280 3.960 -0.000 0.000 0.257 182 G C 0.627 175.527 174.900 -0.000 0.000 1.042 182 G CA 1.065 46.165 45.100 -0.000 0.000 0.791 182 G HN 2.427 nan 8.290 nan 0.000 0.502 183 V N -1.779 118.136 119.914 0.000 0.000 2.623 183 V HA 0.977 5.097 4.120 -0.000 0.000 0.304 183 V C 0.501 176.595 176.094 0.001 0.000 1.054 183 V CA -0.403 61.897 62.300 0.000 0.000 0.882 183 V CB 1.581 33.404 31.823 0.000 0.000 1.002 183 V HN 1.829 nan 8.190 nan 0.000 0.424 184 L N 3.543 124.766 121.223 0.001 0.000 2.410 184 L HA 0.855 5.195 4.340 -0.000 0.000 0.273 184 L C 0.349 177.220 176.870 0.001 0.000 1.144 184 L CA 0.223 55.063 54.840 0.001 0.000 0.863 184 L CB 0.389 42.448 42.059 0.001 0.000 1.140 184 L HN 2.288 nan 8.230 nan 0.000 0.463 185 V N 3.124 123.039 119.914 0.001 0.000 2.378 185 V HA 0.765 4.885 4.120 -0.000 0.000 0.288 185 V C 0.427 176.522 176.094 0.001 0.000 1.016 185 V CA -0.405 61.895 62.300 0.001 0.000 0.840 185 V CB 1.178 33.002 31.823 0.001 0.000 0.994 185 V HN 1.976 nan 8.190 nan 0.000 0.431 186 V N 6.116 126.030 119.914 0.001 0.000 2.421 186 V HA 0.540 4.660 4.120 -0.000 0.000 0.271 186 V C -1.161 174.934 176.094 0.001 0.000 1.031 186 V CA -1.551 60.750 62.300 0.001 0.000 1.032 186 V CB 0.521 32.344 31.823 0.001 0.000 1.009 186 V HN 0.778 nan 8.190 nan 0.000 0.477 187 P HA 0.450 nan 4.420 nan 0.000 0.267 187 P C 0.021 177.322 177.300 0.001 0.000 1.328 187 P CA 0.336 63.437 63.100 0.001 0.000 0.990 187 P CB -0.004 31.697 31.700 0.002 0.000 1.168 188 R N 1.835 122.336 120.500 0.001 0.000 2.574 188 R HA 0.499 4.839 4.340 -0.000 0.000 0.266 188 R C 1.849 178.150 176.300 0.001 0.000 1.157 188 R CA 0.209 56.309 56.100 0.001 0.000 1.187 188 R CB -1.228 29.073 30.300 0.001 0.000 1.179 188 R HN 0.430 nan 8.270 nan 0.000 0.600 189 G N -1.044 107.756 108.800 0.001 0.000 2.433 189 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 189 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 189 G C 1.456 176.357 174.900 0.001 0.000 1.186 189 G CA 1.470 46.571 45.100 0.001 0.000 0.779 189 G HN 1.025 nan 8.290 nan 0.000 0.543 190 D N 0.161 120.562 120.400 0.001 0.000 2.358 190 D HA 0.421 5.061 4.640 -0.000 0.000 0.241 190 D C 1.245 177.546 176.300 0.001 0.000 1.094 190 D CA 1.098 55.098 54.000 0.001 0.000 0.907 190 D CB -1.135 39.665 40.800 0.001 0.000 0.893 190 D HN 0.677 nan 8.370 nan 0.000 0.528 191 T N -0.677 113.877 114.554 0.001 0.000 2.870 191 T HA 0.560 4.910 4.350 -0.000 0.000 0.300 191 T C 0.437 175.138 174.700 0.001 0.000 0.989 191 T CA 0.560 62.661 62.100 0.001 0.000 1.139 191 T CB 0.152 69.021 68.868 0.001 0.000 0.920 191 T HN 0.698 nan 8.240 nan 0.000 0.537 199 L N 1.087 122.313 121.223 0.005 0.000 2.257 199 L HA 0.928 5.268 4.340 -0.000 0.000 0.290 199 L C 0.603 177.476 176.870 0.005 0.000 1.044 199 L CA -0.618 54.224 54.840 0.005 0.000 0.810 199 L CB -0.248 41.813 42.059 0.004 0.000 1.193 199 L HN 1.755 nan 8.230 nan 0.000 0.425 200 Y N 1.451 121.754 120.300 0.004 0.000 2.304 200 Y HA 0.760 5.310 4.550 -0.000 0.000 0.328 200 Y C 0.304 176.206 175.900 0.004 0.000 1.123 200 Y CA -0.654 57.449 58.100 0.004 0.000 1.218 200 Y CB 0.660 nan 38.460 nan 0.000 1.207 200 Y HN 2.116 nan 8.280 nan 0.000 0.495 201 V N 1.594 121.511 119.914 0.004 0.000 2.709 201 V HA 0.828 4.948 4.120 -0.000 0.000 0.308 201 V C -0.201 175.895 176.094 0.003 0.000 1.062 201 V CA -0.817 61.485 62.300 0.003 0.000 0.901 201 V CB 1.020 32.845 31.823 0.003 0.000 1.003 201 V HN 1.949 nan 8.190 nan 0.000 0.425 202 I N 3.046 123.618 120.570 0.003 0.000 2.339 202 I HA 0.982 5.152 4.170 -0.000 0.000 0.290 202 I C -0.145 175.974 176.117 0.002 0.000 0.994 202 I CA -0.466 60.836 61.300 0.003 0.000 1.191 202 I CB 0.769 38.771 38.000 0.003 0.000 1.343 202 I HN 2.138 nan 8.210 nan 0.000 0.458 203 V N 3.921 123.837 119.914 0.002 0.000 2.888 203 V HA 0.864 4.984 4.120 -0.000 0.000 0.309 203 V C 0.294 176.389 176.094 0.002 0.000 1.114 203 V CA -0.413 61.888 62.300 0.002 0.000 0.940 203 V CB 1.930 33.753 31.823 0.001 0.000 1.021 203 V HN 1.562 nan 8.190 nan 0.000 0.426 204 S N 3.269 118.970 115.700 0.002 0.000 2.564 204 S HA 0.521 4.991 4.470 -0.000 0.000 0.278 204 S C 1.361 175.962 174.600 0.002 0.000 1.333 204 S CA 0.443 58.644 58.200 0.002 0.000 1.048 204 S CB 1.440 64.641 63.200 0.002 0.000 0.900 204 S HN 2.378 nan 8.310 nan 0.000 0.505 205 A N 2.486 125.307 122.820 0.002 0.000 1.948 205 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 205 A C 2.245 179.829 177.584 0.001 0.000 1.177 205 A CA 1.987 54.025 52.037 0.002 0.000 0.636 205 A CB -1.863 17.139 19.000 0.003 0.000 0.815 205 A HN 1.287 nan 8.150 nan 0.000 0.449 206 E N -1.033 119.168 120.200 0.001 0.000 2.526 206 E HA 0.389 4.739 4.350 -0.000 0.000 0.198 206 E C 1.054 177.654 176.600 -0.000 0.000 1.091 206 E CA 1.237 57.637 56.400 0.000 0.000 0.880 206 E CB -0.782 28.918 29.700 0.001 0.000 0.873 206 E HN 1.252 nan 8.360 nan 0.000 0.527 207 A N -2.079 120.741 122.820 -0.001 0.000 2.704 207 A HA 0.527 4.847 4.320 -0.000 0.000 0.260 207 A C 1.972 179.555 177.584 -0.002 0.000 1.144 207 A CA 1.035 53.071 52.037 -0.001 0.000 0.985 207 A CB -0.074 18.925 19.000 -0.001 0.000 1.256 207 A HN 0.489 nan 8.150 nan 0.000 0.598 208 K N -0.169 120.230 120.400 -0.002 0.000 2.057 208 K HA 0.057 4.377 4.320 -0.000 0.000 0.206 208 K C 1.986 178.583 176.600 -0.005 0.000 1.050 208 K CA 2.204 58.489 56.287 -0.003 0.000 0.935 208 K CB -1.340 31.158 32.500 -0.003 0.000 0.715 208 K HN 0.849 nan 8.250 nan 0.000 0.439 209 E N 0.936 121.132 120.200 -0.006 0.000 2.085 209 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 209 E C 2.325 178.920 176.600 -0.009 0.000 0.994 209 E CA 2.138 58.532 56.400 -0.009 0.000 0.801 209 E CB -1.473 28.221 29.700 -0.009 0.000 0.743 209 E HN 0.709 nan 8.360 nan 0.000 0.453 210 T N -0.193 114.357 114.554 -0.006 0.000 2.942 210 T HA 0.170 4.520 4.350 -0.000 0.000 0.265 210 T C 2.409 177.106 174.700 -0.005 0.000 1.062 210 T CA 1.514 63.610 62.100 -0.006 0.000 1.139 210 T CB -0.415 68.451 68.868 -0.004 0.000 0.883 210 T HN 0.545 nan 8.240 nan 0.000 0.468 211 V N 1.736 121.648 119.914 -0.004 0.000 2.343 211 V HA -0.068 4.052 4.120 -0.000 0.000 0.247 211 V C 2.630 178.722 176.094 -0.004 0.000 1.051 211 V CA 2.855 65.153 62.300 -0.003 0.000 1.036 211 V CB -1.551 30.271 31.823 -0.002 0.000 0.654 211 V HN 0.567 nan 8.190 nan 0.000 0.451 212 E N 0.298 120.494 120.200 -0.006 0.000 2.072 212 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 212 E C 2.176 178.770 176.600 -0.009 0.000 0.982 212 E CA 2.374 58.769 56.400 -0.008 0.000 0.803 212 E CB -1.100 28.593 29.700 -0.012 0.000 0.755 212 E HN 1.008 nan 8.360 nan 0.000 0.453 213 E N 0.315 120.509 120.200 -0.010 0.000 2.160 213 E HA 0.056 4.406 4.350 -0.000 0.000 0.195 213 E C 1.890 178.486 176.600 -0.007 0.000 0.991 213 E CA 1.691 58.085 56.400 -0.010 0.000 0.810 213 E CB -1.514 28.180 29.700 -0.010 0.000 0.742 213 E HN 0.914 nan 8.360 nan 0.000 0.466 214 T N 0.000 114.551 114.554 -0.006 0.000 3.816 214 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 214 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 214 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 214 T HN 0.000 nan 8.240 nan 0.000 0.658