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 2wmb_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.627 174.600 0.044 0.000 1.055 0 S CA 0.000 58.217 58.200 0.028 0.000 1.107 0 S CB 0.000 63.203 63.200 0.006 0.000 0.593 1 M N 1.774 121.373 119.600 -0.002 0.000 2.595 1 M HA 0.090 4.570 4.480 -0.000 0.000 0.248 1 M C 1.750 178.065 176.300 0.026 0.000 1.119 1 M CA 0.763 56.058 55.300 -0.009 0.000 1.079 1 M CB -1.214 31.229 32.600 -0.260 0.000 1.472 1 M HN 0.815 nan 8.290 nan 0.000 0.501 2 E N 0.846 121.035 120.200 -0.018 0.000 2.333 2 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 2 E C 0.846 177.393 176.600 -0.088 0.000 1.007 2 E CA 0.935 57.309 56.400 -0.043 0.000 0.845 2 E CB 0.069 29.745 29.700 -0.039 0.000 0.766 2 E HN 0.435 nan 8.360 nan 0.000 0.507 3 N N -0.201 118.399 118.700 -0.168 0.000 2.467 3 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 3 N C -0.654 174.583 175.510 -0.454 0.000 1.106 3 N CA 0.418 53.264 53.050 -0.341 0.000 0.892 3 N CB 0.079 38.270 38.487 -0.494 0.000 0.969 3 N HN 0.054 nan 8.380 nan 0.000 0.454 4 F N 0.661 120.550 119.950 -0.102 0.000 2.436 4 F HA 0.347 4.874 4.527 -0.000 0.000 0.340 4 F C 0.516 176.251 175.800 -0.108 0.000 1.113 4 F CA -1.026 56.909 58.000 -0.108 0.000 1.022 4 F CB 1.510 40.422 39.000 -0.146 0.000 1.128 4 F HN -0.243 nan 8.300 nan 0.000 0.466 5 Q N 3.548 123.411 119.800 0.105 0.000 2.333 5 Q HA 0.341 4.681 4.340 -0.000 0.000 0.268 5 Q C -1.188 174.824 176.000 0.020 0.000 1.007 5 Q CA -0.711 55.108 55.803 0.026 0.000 0.810 5 Q CB 1.250 29.988 28.738 -0.001 0.000 1.264 5 Q HN 0.500 nan 8.270 nan 0.000 0.452 6 K N 2.721 123.106 120.400 -0.024 0.000 2.379 6 K HA 0.140 4.460 4.320 -0.000 0.000 0.284 6 K C 0.180 176.783 176.600 0.005 0.000 1.044 6 K CA -0.171 56.096 56.287 -0.033 0.000 0.974 6 K CB 1.018 33.450 32.500 -0.113 0.000 0.962 6 K HN 0.530 nan 8.250 nan 0.000 0.474 7 V N 2.455 122.383 119.914 0.023 0.000 2.423 7 V HA -0.038 4.082 4.120 -0.000 0.000 0.233 7 V C 0.435 176.557 176.094 0.046 0.000 1.067 7 V CA 0.979 63.285 62.300 0.011 0.000 1.073 7 V CB -0.111 31.690 31.823 -0.036 0.000 0.715 7 V HN 0.950 nan 8.190 nan 0.000 0.485 8 E N -0.408 119.838 120.200 0.078 0.000 2.407 8 E HA 0.308 4.658 4.350 -0.000 0.000 0.279 8 E C -1.609 175.067 176.600 0.126 0.000 1.012 8 E CA -0.898 55.563 56.400 0.101 0.000 0.800 8 E CB 1.531 31.256 29.700 0.042 0.000 1.276 8 E HN 0.210 nan 8.360 nan 0.000 0.452 9 K N 1.844 122.286 120.400 0.069 0.000 2.412 9 K HA 0.210 4.530 4.320 -0.000 0.000 0.281 9 K C 0.519 177.079 176.600 -0.067 0.000 1.027 9 K CA 0.300 56.516 56.287 -0.119 0.000 0.989 9 K CB 0.701 33.080 32.500 -0.201 0.000 0.935 9 K HN 0.422 nan 8.250 nan 0.000 0.475 10 I N 0.324 120.850 120.570 -0.073 0.000 3.300 10 I HA 0.127 4.297 4.170 -0.000 0.000 0.279 10 I C 1.143 177.230 176.117 -0.049 0.000 1.172 10 I CA 0.015 61.302 61.300 -0.022 0.000 1.431 10 I CB 0.437 38.462 38.000 0.042 0.000 1.240 10 I HN 0.695 nan 8.210 nan 0.000 0.453 11 G N 0.486 109.236 108.800 -0.083 0.000 2.827 11 G HA2 0.642 4.602 3.960 -0.000 0.000 0.296 11 G HA3 0.642 4.602 3.960 -0.000 0.000 0.296 11 G C -1.663 173.168 174.900 -0.115 0.000 1.362 11 G CA -0.207 44.842 45.100 -0.085 0.000 0.809 11 G HN 0.069 nan 8.290 nan 0.000 0.522 12 E N -1.069 119.072 120.200 -0.099 0.000 2.367 12 E HA 0.531 4.881 4.350 -0.000 0.000 0.292 12 E C -0.062 176.486 176.600 -0.087 0.000 0.900 12 E CA -0.449 55.890 56.400 -0.102 0.000 0.807 12 E CB 1.000 30.639 29.700 -0.102 0.000 1.337 12 E HN 0.841 nan 8.360 nan 0.000 0.394 13 G N 1.043 109.797 108.800 -0.077 0.000 3.119 13 G HA2 0.300 4.260 3.960 -0.000 0.000 0.206 13 G HA3 0.300 4.260 3.960 -0.000 0.000 0.206 13 G C 0.972 175.828 174.900 -0.073 0.000 1.313 13 G CA 0.255 45.315 45.100 -0.067 0.000 1.010 13 G HN 0.587 nan 8.290 nan 0.000 0.578 14 T N -1.751 112.776 114.554 -0.044 0.000 2.531 14 T HA -0.288 4.062 4.350 -0.000 0.000 0.261 14 T C 1.162 175.731 174.700 -0.218 0.000 1.141 14 T CA 2.009 64.066 62.100 -0.071 0.000 1.176 14 T CB -0.570 68.384 68.868 0.144 0.000 0.863 14 T HN 0.291 nan 8.240 nan 0.000 0.424 15 Y N 2.193 122.477 120.300 -0.025 0.000 2.617 15 Y HA 0.609 5.159 4.550 -0.000 0.000 0.328 15 Y C 1.001 176.887 175.900 -0.022 0.000 0.946 15 Y CA -0.102 57.985 58.100 -0.021 0.000 1.241 15 Y CB 1.022 39.474 38.460 -0.014 0.000 1.226 15 Y HN 0.893 nan 8.280 nan 0.000 0.582 16 G N -0.984 107.832 108.800 0.025 0.000 2.351 16 G HA2 0.236 4.196 3.960 -0.000 0.000 0.279 16 G HA3 0.236 4.196 3.960 -0.000 0.000 0.279 16 G C -2.047 172.825 174.900 -0.047 0.000 1.297 16 G CA -0.602 44.503 45.100 0.009 0.000 0.886 16 G HN 0.009 nan 8.290 nan 0.000 0.493 17 V N -0.557 119.313 119.914 -0.073 0.000 2.713 17 V HA 0.763 4.883 4.120 -0.000 0.000 0.307 17 V C -0.286 175.672 176.094 -0.227 0.000 1.052 17 V CA -0.618 61.553 62.300 -0.215 0.000 0.967 17 V CB 1.666 33.272 31.823 -0.361 0.000 1.019 17 V HN 0.878 nan 8.190 nan 0.000 0.459 18 V N 6.439 126.190 119.914 -0.272 0.000 2.409 18 V HA 0.491 4.611 4.120 -0.000 0.000 0.291 18 V C -0.966 174.999 176.094 -0.215 0.000 1.020 18 V CA -0.522 61.703 62.300 -0.124 0.000 0.848 18 V CB 1.334 33.123 31.823 -0.056 0.000 0.990 18 V HN 0.830 nan 8.190 nan 0.000 0.430 19 Y N 2.781 123.111 120.300 0.051 0.000 2.453 19 Y HA 0.555 5.105 4.550 -0.000 0.000 0.326 19 Y C 0.343 176.263 175.900 0.033 0.000 1.186 19 Y CA -0.756 57.365 58.100 0.035 0.000 1.200 19 Y CB 1.451 39.929 38.460 0.030 0.000 1.247 19 Y HN 0.496 nan 8.280 nan 0.000 0.482 20 K N 1.429 121.935 120.400 0.176 0.000 2.185 20 K HA 0.844 5.164 4.320 -0.000 0.000 0.269 20 K C -1.393 175.224 176.600 0.028 0.000 0.987 20 K CA -0.385 55.923 56.287 0.036 0.000 0.865 20 K CB 0.900 33.337 32.500 -0.105 0.000 1.090 20 K HN 0.786 nan 8.250 nan 0.000 0.450 21 A N 4.000 126.822 122.820 0.004 0.000 2.566 21 A HA 0.631 4.951 4.320 -0.000 0.000 0.292 21 A C -1.366 176.263 177.584 0.075 0.000 1.112 21 A CA -0.996 51.068 52.037 0.045 0.000 0.707 21 A CB 1.469 20.502 19.000 0.055 0.000 1.302 21 A HN 0.804 nan 8.150 nan 0.000 0.409 22 R N 1.291 121.852 120.500 0.102 0.000 2.494 22 R HA 0.320 4.660 4.340 -0.000 0.000 0.305 22 R C -0.719 175.631 176.300 0.084 0.000 0.959 22 R CA -0.901 55.243 56.100 0.073 0.000 0.864 22 R CB 1.458 31.762 30.300 0.005 0.000 1.159 22 R HN 0.737 nan 8.270 nan 0.000 0.446 23 N N 2.842 121.552 118.700 0.016 0.000 2.438 23 N HA -0.035 4.704 4.740 -0.000 0.000 0.267 23 N C 0.364 175.781 175.510 -0.154 0.000 1.222 23 N CA 0.437 53.354 53.050 -0.222 0.000 0.930 23 N CB 0.845 39.214 38.487 -0.197 0.000 1.083 23 N HN 0.513 nan 8.380 nan 0.000 0.476 24 K N 3.168 123.457 120.400 -0.184 0.000 2.211 24 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 24 K C 1.332 177.870 176.600 -0.103 0.000 1.050 24 K CA 0.960 57.177 56.287 -0.116 0.000 0.945 24 K CB 0.321 32.754 32.500 -0.112 0.000 0.732 24 K HN 0.525 nan 8.250 nan 0.000 0.451 25 L N 0.082 121.226 121.223 -0.132 0.000 2.298 25 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 25 L C 2.367 179.190 176.870 -0.077 0.000 1.084 25 L CA 0.972 55.752 54.840 -0.100 0.000 0.816 25 L CB -0.120 41.873 42.059 -0.111 0.000 0.967 25 L HN 0.222 nan 8.230 nan 0.000 0.460 26 T N -4.649 109.855 114.554 -0.083 0.000 3.015 26 T HA 0.244 4.594 4.350 -0.000 0.000 0.250 26 T C 1.520 176.201 174.700 -0.032 0.000 1.057 26 T CA 0.551 62.621 62.100 -0.050 0.000 1.066 26 T CB 0.684 69.526 68.868 -0.042 0.000 0.959 26 T HN 0.345 nan 8.240 nan 0.000 0.488 27 G N 1.508 110.285 108.800 -0.038 0.000 2.159 27 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.256 27 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.256 27 G C -0.167 174.734 174.900 0.001 0.000 0.977 27 G CA 0.222 45.310 45.100 -0.020 0.000 0.652 27 G HN 0.849 nan 8.290 nan 0.000 0.531 28 E N 0.345 120.552 120.200 0.012 0.000 2.360 28 E HA 0.406 4.756 4.350 -0.000 0.000 0.269 28 E C 0.194 176.835 176.600 0.068 0.000 1.022 28 E CA -0.470 55.959 56.400 0.050 0.000 0.887 28 E CB 0.775 30.515 29.700 0.066 0.000 0.990 28 E HN 0.102 nan 8.360 nan 0.000 0.426 29 V N 6.131 126.088 119.914 0.072 0.000 2.406 29 V HA 0.198 4.318 4.120 -0.000 0.000 0.272 29 V C 0.099 176.272 176.094 0.132 0.000 1.043 29 V CA -0.342 61.976 62.300 0.030 0.000 0.915 29 V CB 0.905 32.657 31.823 -0.118 0.000 0.988 29 V HN 0.528 nan 8.190 nan 0.000 0.466 30 V N 2.962 122.953 119.914 0.127 0.000 2.864 30 V HA 1.005 5.125 4.120 -0.000 0.000 0.314 30 V C 0.014 176.219 176.094 0.185 0.000 1.073 30 V CA -0.940 61.479 62.300 0.198 0.000 0.956 30 V CB 1.933 33.865 31.823 0.181 0.000 1.023 30 V HN 0.926 nan 8.190 nan 0.000 0.435 31 A N 4.455 127.441 122.820 0.276 0.000 2.276 31 A HA 0.809 5.129 4.320 -0.000 0.000 0.316 31 A C -0.464 177.265 177.584 0.242 0.000 1.229 31 A CA -0.651 51.541 52.037 0.258 0.000 0.851 31 A CB 0.350 19.514 19.000 0.273 0.000 1.165 31 A HN 0.959 nan 8.150 nan 0.000 0.513 32 L N 2.011 123.348 121.223 0.189 0.000 2.307 32 L HA 0.489 4.829 4.340 -0.000 0.000 0.282 32 L C 0.304 177.342 176.870 0.281 0.000 1.051 32 L CA -0.455 54.497 54.840 0.187 0.000 0.804 32 L CB 1.661 43.788 42.059 0.114 0.000 1.197 32 L HN 0.736 nan 8.230 nan 0.000 0.431 33 K N 3.771 124.351 120.400 0.300 0.000 2.425 33 K HA 0.256 4.576 4.320 -0.000 0.000 0.259 33 K C -0.737 175.970 176.600 0.177 0.000 0.978 33 K CA -0.674 55.761 56.287 0.247 0.000 0.883 33 K CB 1.171 33.857 32.500 0.310 0.000 1.110 33 K HN 0.387 nan 8.250 nan 0.000 0.436 34 K N 6.241 126.731 120.400 0.149 0.000 2.248 34 K HA 0.275 4.595 4.320 -0.000 0.000 0.281 34 K C -0.894 175.660 176.600 -0.077 0.000 1.054 34 K CA -0.396 55.853 56.287 -0.063 0.000 0.903 34 K CB 0.593 33.109 32.500 0.027 0.000 1.077 34 K HN 0.557 nan 8.250 nan 0.000 0.474 35 I N 5.302 125.771 120.570 -0.168 0.000 2.382 35 I HA 0.300 4.470 4.170 -0.000 0.000 0.285 35 I C -0.069 175.974 176.117 -0.123 0.000 1.007 35 I CA -0.949 60.302 61.300 -0.081 0.000 1.142 35 I CB 1.633 39.596 38.000 -0.061 0.000 1.289 35 I HN 0.551 nan 8.210 nan 0.000 0.453 36 R N 5.889 126.355 120.500 -0.057 0.000 2.340 36 R HA 0.515 4.855 4.340 -0.000 0.000 0.300 36 R C -0.844 175.443 176.300 -0.021 0.000 1.069 36 R CA -0.466 55.605 56.100 -0.049 0.000 0.984 36 R CB 0.933 31.223 30.300 -0.016 0.000 1.003 36 R HN 0.507 nan 8.270 nan 0.000 0.459 37 L N 2.439 123.644 121.223 -0.029 0.000 2.275 37 L HA 0.191 4.531 4.340 -0.000 0.000 0.288 37 L C 0.023 176.894 176.870 0.001 0.000 1.046 37 L CA -0.622 54.208 54.840 -0.016 0.000 0.805 37 L CB 1.170 43.218 42.059 -0.018 0.000 1.193 37 L HN 0.477 nan 8.230 nan 0.000 0.426 38 D N 1.796 122.202 120.400 0.009 0.000 2.402 38 D HA 0.005 4.645 4.640 -0.000 0.000 0.235 38 D C 1.264 177.570 176.300 0.009 0.000 1.226 38 D CA -0.217 53.791 54.000 0.013 0.000 0.918 38 D CB 0.917 41.728 40.800 0.020 0.000 1.043 38 D HN 0.597 nan 8.370 nan 0.000 0.506 39 T N 0.916 115.475 114.554 0.009 0.000 3.400 39 T HA -0.056 4.294 4.350 -0.000 0.000 0.254 39 T C 0.540 175.246 174.700 0.009 0.000 1.153 39 T CA 0.145 62.250 62.100 0.009 0.000 1.012 39 T CB -0.158 68.716 68.868 0.011 0.000 0.994 39 T HN 0.530 nan 8.240 nan 0.000 0.555 40 E N -1.009 119.197 120.200 0.010 0.000 3.042 40 E HA 0.123 4.473 4.350 -0.000 0.000 0.144 40 E C -0.220 176.386 176.600 0.010 0.000 0.893 40 E CA -0.433 55.972 56.400 0.009 0.000 1.422 40 E CB -0.244 29.461 29.700 0.009 0.000 0.997 40 E HN 0.322 nan 8.360 nan 0.000 0.420 41 T N -0.634 113.926 114.554 0.011 0.000 2.749 41 T HA 0.298 4.647 4.350 -0.000 0.000 0.310 41 T C -1.075 173.634 174.700 0.015 0.000 1.496 41 T CA -0.362 61.745 62.100 0.011 0.000 1.006 41 T CB 1.777 70.651 68.868 0.010 0.000 1.457 41 T HN -0.041 nan 8.240 nan 0.000 0.497 42 E N 0.878 121.088 120.200 0.016 0.000 2.651 42 E HA 0.372 4.722 4.350 -0.000 0.000 0.208 42 E C 1.006 177.607 176.600 0.002 0.000 0.997 42 E CA 0.436 56.843 56.400 0.011 0.000 1.020 42 E CB 0.475 30.185 29.700 0.016 0.000 1.052 42 E HN 1.154 nan 8.360 nan 0.000 0.465 43 G N 0.853 109.653 108.800 0.001 0.000 2.598 43 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 43 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 43 G C 0.048 174.937 174.900 -0.019 0.000 1.302 43 G CA -0.327 44.770 45.100 -0.005 0.000 0.903 43 G HN 0.101 nan 8.290 nan 0.000 0.575 44 V N 3.706 123.605 119.914 -0.025 0.000 2.485 44 V HA 0.332 4.452 4.120 -0.000 0.000 0.287 44 V C -0.915 175.130 176.094 -0.082 0.000 1.022 44 V CA -0.031 62.239 62.300 -0.050 0.000 1.067 44 V CB 0.683 32.486 31.823 -0.035 0.000 0.967 44 V HN 0.725 nan 8.190 nan 0.000 0.479 45 P HA 0.121 nan 4.420 nan 0.000 0.271 45 P C 0.928 178.100 177.300 -0.214 0.000 1.216 45 P CA -0.125 62.841 63.100 -0.224 0.000 0.771 45 P CB 0.940 32.347 31.700 -0.488 0.000 0.864 46 S N 1.733 117.339 115.700 -0.155 0.000 2.402 46 S HA -0.219 4.251 4.470 -0.000 0.000 0.233 46 S C 1.764 176.287 174.600 -0.128 0.000 1.030 46 S CA 2.004 60.141 58.200 -0.105 0.000 1.003 46 S CB -1.885 61.282 63.200 -0.055 0.000 0.813 46 S HN 0.684 nan 8.310 nan 0.000 0.477 47 T N 0.318 114.740 114.554 -0.221 0.000 2.821 47 T HA 0.178 4.528 4.350 -0.000 0.000 0.267 47 T C 1.956 176.574 174.700 -0.137 0.000 1.046 47 T CA 0.985 62.987 62.100 -0.165 0.000 1.139 47 T CB -0.740 68.025 68.868 -0.172 0.000 0.871 47 T HN 0.537 nan 8.240 nan 0.000 0.454 48 A N 1.573 124.268 122.820 -0.209 0.000 1.873 48 A HA 0.179 4.499 4.320 -0.000 0.000 0.215 48 A C 2.388 179.930 177.584 -0.070 0.000 1.186 48 A CA 1.138 53.104 52.037 -0.118 0.000 0.616 48 A CB -0.872 18.039 19.000 -0.148 0.000 0.823 48 A HN 0.540 nan 8.150 nan 0.000 0.442 49 I N -0.687 119.836 120.570 -0.079 0.000 2.113 49 I HA -0.356 3.814 4.170 -0.000 0.000 0.242 49 I C 2.855 178.954 176.117 -0.029 0.000 1.064 49 I CA 1.835 63.107 61.300 -0.047 0.000 1.320 49 I CB -0.299 37.674 38.000 -0.045 0.000 1.028 49 I HN 0.315 nan 8.210 nan 0.000 0.406 50 R N 0.089 120.573 120.500 -0.027 0.000 2.081 50 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 50 R C 2.295 178.606 176.300 0.018 0.000 1.131 50 R CA 1.621 57.718 56.100 -0.005 0.000 0.960 50 R CB -0.326 29.974 30.300 -0.001 0.000 0.856 50 R HN 0.421 nan 8.270 nan 0.000 0.436 51 E N 0.797 121.017 120.200 0.034 0.000 2.051 51 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 51 E C 1.940 178.565 176.600 0.041 0.000 0.991 51 E CA 1.221 57.673 56.400 0.087 0.000 0.799 51 E CB 0.006 29.784 29.700 0.130 0.000 0.748 51 E HN 0.274 nan 8.360 nan 0.000 0.449 52 I N 0.944 121.518 120.570 0.008 0.000 2.202 52 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 52 I C 2.693 178.788 176.117 -0.037 0.000 1.091 52 I CA 1.359 62.642 61.300 -0.030 0.000 1.368 52 I CB -0.336 37.638 38.000 -0.044 0.000 1.058 52 I HN 0.183 nan 8.210 nan 0.000 0.410 53 S N 0.821 116.506 115.700 -0.026 0.000 2.423 53 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 53 S C 1.885 176.463 174.600 -0.038 0.000 1.014 53 S CA 0.806 58.990 58.200 -0.027 0.000 0.965 53 S CB -0.526 62.661 63.200 -0.021 0.000 0.785 53 S HN 0.401 nan 8.310 nan 0.000 0.495 54 L N -0.438 120.759 121.223 -0.043 0.000 2.221 54 L HA 0.259 4.599 4.340 -0.000 0.000 0.202 54 L C 2.351 179.139 176.870 -0.137 0.000 1.074 54 L CA 0.274 55.076 54.840 -0.064 0.000 0.795 54 L CB -0.358 41.689 42.059 -0.021 0.000 0.960 54 L HN 0.264 nan 8.230 nan 0.000 0.458 55 L N 0.166 121.286 121.223 -0.171 0.000 2.201 55 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 55 L C 2.350 179.142 176.870 -0.131 0.000 1.105 55 L CA 1.631 56.327 54.840 -0.240 0.000 0.775 55 L CB -0.556 41.405 42.059 -0.163 0.000 0.913 55 L HN 0.097 nan 8.230 nan 0.000 0.440 56 K N -0.756 119.591 120.400 -0.087 0.000 2.211 56 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 56 K C 1.839 178.417 176.600 -0.037 0.000 1.050 56 K CA 1.268 57.521 56.287 -0.056 0.000 0.945 56 K CB 0.064 32.538 32.500 -0.043 0.000 0.732 56 K HN 0.437 nan 8.250 nan 0.000 0.451 57 E N 0.245 120.418 120.200 -0.045 0.000 2.216 57 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 57 E C -0.092 176.497 176.600 -0.018 0.000 0.988 57 E CA 0.309 56.696 56.400 -0.022 0.000 0.834 57 E CB 0.253 29.940 29.700 -0.022 0.000 0.772 57 E HN 0.132 nan 8.360 nan 0.000 0.479 58 L N 2.316 123.510 121.223 -0.048 0.000 2.302 58 L HA 0.223 4.563 4.340 -0.000 0.000 0.285 58 L C -0.381 176.566 176.870 0.128 0.000 1.090 58 L CA -0.483 54.377 54.840 0.033 0.000 0.866 58 L CB 0.281 42.281 42.059 -0.099 0.000 1.244 58 L HN -0.075 nan 8.230 nan 0.000 0.435 59 N N 2.650 121.499 118.700 0.249 0.000 2.479 59 N HA 0.382 5.122 4.740 -0.000 0.000 0.261 59 N C -1.214 174.216 175.510 -0.132 0.000 0.979 59 N CA -0.304 52.785 53.050 0.066 0.000 0.930 59 N CB 0.704 39.209 38.487 0.031 0.000 1.172 59 N HN 0.430 nan 8.380 nan 0.000 0.499 60 H N 3.260 122.132 119.070 -0.329 0.000 3.094 60 H HA 0.257 4.813 4.556 0.000 0.000 0.346 60 H C -2.411 172.745 175.328 -0.287 0.000 1.238 60 H CA -1.118 54.604 56.048 -0.542 0.000 1.209 60 H CB 2.352 31.572 29.762 -0.904 0.000 1.911 60 H HN 0.381 nan 8.280 nan 0.000 0.540 61 P HA -0.008 nan 4.420 nan 0.000 0.226 61 P C 0.038 177.335 177.300 -0.005 0.000 1.153 61 P CA 0.914 63.900 63.100 -0.189 0.000 0.777 61 P CB 0.375 31.906 31.700 -0.281 0.000 0.794 62 N N -0.631 118.216 118.700 0.244 0.000 2.235 62 N HA 0.223 4.963 4.740 -0.000 0.000 0.209 62 N C 0.072 175.609 175.510 0.044 0.000 1.122 62 N CA -0.141 52.972 53.050 0.106 0.000 0.845 62 N CB 0.184 38.705 38.487 0.056 0.000 1.004 62 N HN 0.169 nan 8.380 nan 0.000 0.499 63 I N 1.012 121.629 120.570 0.079 0.000 2.498 63 I HA 0.226 4.395 4.170 -0.000 0.000 0.290 63 I C 0.061 176.226 176.117 0.080 0.000 1.032 63 I CA -1.391 59.963 61.300 0.089 0.000 1.073 63 I CB 2.010 40.059 38.000 0.080 0.000 1.251 63 I HN -0.205 nan 8.210 nan 0.000 0.426 64 V N 2.773 122.757 119.914 0.116 0.000 2.814 64 V HA 0.027 4.147 4.120 -0.000 0.000 0.307 64 V C 0.303 176.490 176.094 0.156 0.000 1.089 64 V CA -0.317 62.059 62.300 0.127 0.000 1.212 64 V CB -0.144 31.770 31.823 0.152 0.000 0.912 64 V HN 0.737 nan 8.190 nan 0.000 0.497 65 K N 3.004 123.497 120.400 0.155 0.000 2.248 65 K HA 0.479 4.799 4.320 -0.000 0.000 0.281 65 K C -0.672 176.016 176.600 0.146 0.000 1.054 65 K CA -0.842 55.511 56.287 0.109 0.000 0.903 65 K CB 1.153 33.690 32.500 0.062 0.000 1.077 65 K HN 0.712 nan 8.250 nan 0.000 0.474 66 L N 6.340 127.572 121.223 0.014 0.000 2.315 66 L HA 0.142 4.482 4.340 -0.000 0.000 0.283 66 L C 0.101 176.870 176.870 -0.169 0.000 1.089 66 L CA 0.511 55.191 54.840 -0.267 0.000 0.833 66 L CB 0.470 42.333 42.059 -0.326 0.000 1.170 66 L HN 0.815 nan 8.230 nan 0.000 0.442 67 L N 3.077 124.201 121.223 -0.165 0.000 2.408 67 L HA 0.374 4.714 4.340 -0.000 0.000 0.215 67 L C 0.001 176.836 176.870 -0.058 0.000 1.081 67 L CA 0.183 54.987 54.840 -0.059 0.000 0.840 67 L CB 0.045 42.107 42.059 0.006 0.000 1.002 67 L HN 0.654 nan 8.230 nan 0.000 0.468 68 D N -1.733 118.600 120.400 -0.112 0.000 2.694 68 D HA 0.386 5.026 4.640 -0.000 0.000 0.260 68 D C -1.554 174.677 176.300 -0.116 0.000 1.250 68 D CA -0.174 53.786 54.000 -0.067 0.000 0.763 68 D CB 2.542 43.349 40.800 0.011 0.000 1.311 68 D HN -0.321 nan 8.370 nan 0.000 0.420 69 V N 2.075 121.950 119.914 -0.065 0.000 2.525 69 V HA 0.556 4.676 4.120 -0.000 0.000 0.299 69 V C -0.083 175.984 176.094 -0.045 0.000 1.034 69 V CA -0.622 61.618 62.300 -0.100 0.000 0.863 69 V CB 1.548 33.294 31.823 -0.129 0.000 0.999 69 V HN 0.472 nan 8.190 nan 0.000 0.423 70 I N 4.260 124.805 120.570 -0.040 0.000 2.404 70 I HA 0.464 4.634 4.170 -0.000 0.000 0.293 70 I C -0.238 175.883 176.117 0.006 0.000 0.992 70 I CA -0.380 60.956 61.300 0.059 0.000 1.149 70 I CB 1.261 39.326 38.000 0.107 0.000 1.315 70 I HN 0.588 nan 8.210 nan 0.000 0.446 71 H N 4.681 123.804 119.070 0.089 0.000 2.467 71 H HA 0.476 5.032 4.556 -0.000 0.000 0.326 71 H C -0.595 174.781 175.328 0.080 0.000 1.094 71 H CA -0.280 55.807 56.048 0.065 0.000 1.253 71 H CB 1.805 31.587 29.762 0.033 0.000 1.439 71 H HN 0.491 nan 8.280 nan 0.000 0.479 72 T N 1.827 116.481 114.554 0.166 0.000 2.888 72 T HA 0.104 4.454 4.350 -0.000 0.000 0.288 72 T C 1.223 175.981 174.700 0.097 0.000 1.063 72 T CA -0.823 61.355 62.100 0.129 0.000 1.010 72 T CB 1.765 70.710 68.868 0.128 0.000 1.214 72 T HN 0.576 nan 8.240 nan 0.000 0.533 73 E N 0.675 120.917 120.200 0.070 0.000 2.110 73 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 73 E C 1.408 178.029 176.600 0.036 0.000 0.988 73 E CA 0.975 57.404 56.400 0.049 0.000 0.804 73 E CB 0.096 29.817 29.700 0.036 0.000 0.745 73 E HN 0.357 nan 8.360 nan 0.000 0.458 74 N N -0.201 118.518 118.700 0.030 0.000 2.348 74 N HA 0.096 4.836 4.740 -0.000 0.000 0.183 74 N C 0.058 175.554 175.510 -0.022 0.000 1.094 74 N CA 0.279 53.335 53.050 0.010 0.000 0.885 74 N CB 0.778 39.274 38.487 0.015 0.000 1.065 74 N HN -0.013 nan 8.380 nan 0.000 0.472 75 K N 0.452 120.830 120.400 -0.038 0.000 2.350 75 K HA 0.524 4.844 4.320 -0.000 0.000 0.241 75 K C -1.365 175.120 176.600 -0.192 0.000 0.994 75 K CA -0.659 55.529 56.287 -0.164 0.000 0.839 75 K CB 2.373 34.708 32.500 -0.276 0.000 1.244 75 K HN -0.195 nan 8.250 nan 0.000 0.443 76 L N 2.346 123.371 121.223 -0.330 0.000 2.446 76 L HA 0.386 4.726 4.340 -0.000 0.000 0.268 76 L C -1.851 174.815 176.870 -0.341 0.000 0.975 76 L CA -0.269 54.408 54.840 -0.272 0.000 0.848 76 L CB 0.953 42.886 42.059 -0.210 0.000 1.225 76 L HN 0.509 nan 8.230 nan 0.000 0.410 77 Y N 4.986 125.221 120.300 -0.109 0.000 2.328 77 Y HA 0.558 5.108 4.550 -0.000 0.000 0.337 77 Y C -0.143 175.674 175.900 -0.138 0.000 1.008 77 Y CA -0.811 57.231 58.100 -0.097 0.000 1.129 77 Y CB 1.155 39.543 38.460 -0.120 0.000 1.185 77 Y HN 0.287 nan 8.280 nan 0.000 0.476 78 L N 4.554 125.794 121.223 0.028 0.000 2.275 78 L HA 0.511 4.851 4.340 -0.000 0.000 0.288 78 L C -0.657 176.129 176.870 -0.141 0.000 1.046 78 L CA -1.044 53.720 54.840 -0.125 0.000 0.805 78 L CB 0.980 42.952 42.059 -0.146 0.000 1.193 78 L HN 0.333 nan 8.230 nan 0.000 0.426 79 V N 4.130 123.888 119.914 -0.261 0.000 2.318 79 V HA 0.369 4.489 4.120 -0.000 0.000 0.271 79 V C -0.171 175.773 176.094 -0.249 0.000 1.030 79 V CA -0.133 62.056 62.300 -0.185 0.000 0.844 79 V CB 0.765 32.498 31.823 -0.150 0.000 1.015 79 V HN 0.406 nan 8.190 nan 0.000 0.460 80 F N 2.684 122.649 119.950 0.025 0.000 2.470 80 F HA 0.452 4.979 4.527 -0.000 0.000 0.329 80 F C 0.861 176.709 175.800 0.080 0.000 1.072 80 F CA -0.905 57.124 58.000 0.049 0.000 0.989 80 F CB 1.241 40.275 39.000 0.056 0.000 1.193 80 F HN 0.605 nan 8.300 nan 0.000 0.481 81 E N 1.666 122.039 120.200 0.288 0.000 2.422 81 E HA 0.043 4.393 4.350 -0.000 0.000 0.260 81 E C -1.405 175.351 176.600 0.260 0.000 1.108 81 E CA -0.315 56.222 56.400 0.228 0.000 0.943 81 E CB 0.817 30.607 29.700 0.151 0.000 0.961 81 E HN 0.498 nan 8.360 nan 0.000 0.443 82 F N 2.972 122.978 119.950 0.094 0.000 2.411 82 F HA 0.399 4.926 4.527 -0.000 0.000 0.352 82 F C -1.516 174.312 175.800 0.046 0.000 1.123 82 F CA -1.020 57.019 58.000 0.065 0.000 1.044 82 F CB 0.754 39.792 39.000 0.065 0.000 1.135 82 F HN 0.373 nan 8.300 nan 0.000 0.461 83 L N 6.162 126.892 121.223 -0.822 0.000 2.343 83 L HA 0.242 4.582 4.340 -0.000 0.000 0.275 83 L C 1.776 177.921 176.870 -1.208 0.000 1.056 83 L CA -0.249 54.123 54.840 -0.780 0.000 0.804 83 L CB 0.833 42.658 42.059 -0.390 0.000 1.203 83 L HN 0.702 nan 8.230 nan 0.000 0.440 84 H N 2.197 120.854 119.070 -0.688 0.000 2.357 84 H HA -0.151 4.405 4.556 -0.000 0.000 0.296 84 H C 0.018 175.205 175.328 -0.235 0.000 1.108 84 H CA 2.011 57.851 56.048 -0.347 0.000 1.273 84 H CB 0.650 30.341 29.762 -0.118 0.000 1.367 84 H HN 0.734 nan 8.280 nan 0.000 0.498 85 Q N -0.155 119.516 119.800 -0.215 0.000 3.077 85 Q HA 0.096 4.436 4.340 -0.000 0.000 0.317 85 Q C -1.790 174.132 176.000 -0.129 0.000 0.864 85 Q CA -0.829 54.875 55.803 -0.165 0.000 0.808 85 Q CB 1.115 29.797 28.738 -0.094 0.000 1.532 85 Q HN 0.229 nan 8.270 nan 0.000 0.474 86 D N 0.533 120.883 120.400 -0.082 0.000 2.294 86 D HA 0.174 4.814 4.640 -0.000 0.000 0.250 86 D C 0.636 176.929 176.300 -0.011 0.000 1.058 86 D CA -0.620 53.334 54.000 -0.076 0.000 0.950 86 D CB 1.916 42.676 40.800 -0.066 0.000 1.158 86 D HN 0.513 nan 8.370 nan 0.000 0.453 87 L N 1.599 122.804 121.223 -0.029 0.000 2.046 87 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 87 L C 2.529 179.488 176.870 0.148 0.000 1.077 87 L CA 2.004 56.884 54.840 0.067 0.000 0.747 87 L CB -0.863 41.189 42.059 -0.011 0.000 0.896 87 L HN 0.663 nan 8.230 nan 0.000 0.432 88 K N -0.308 120.135 120.400 0.072 0.000 2.063 88 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 88 K C 2.306 178.965 176.600 0.098 0.000 1.048 88 K CA 2.035 58.370 56.287 0.080 0.000 0.928 88 K CB -0.263 32.265 32.500 0.045 0.000 0.713 88 K HN 0.259 nan 8.250 nan 0.000 0.442 89 K N -0.680 119.778 120.400 0.098 0.000 2.209 89 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 89 K C 1.866 178.575 176.600 0.183 0.000 1.048 89 K CA 1.163 57.514 56.287 0.106 0.000 0.940 89 K CB -0.187 32.359 32.500 0.077 0.000 0.729 89 K HN 0.187 nan 8.250 nan 0.000 0.451 90 F N 1.138 121.114 119.950 0.044 0.000 2.074 90 F HA -0.067 4.460 4.527 -0.000 0.000 0.293 90 F C 1.848 177.694 175.800 0.077 0.000 1.116 90 F CA 1.402 59.445 58.000 0.072 0.000 1.212 90 F CB -0.491 38.560 39.000 0.085 0.000 0.998 90 F HN -0.065 nan 8.300 nan 0.000 0.471 91 M N 0.367 119.963 119.600 -0.007 0.000 2.113 91 M HA -0.333 4.147 4.480 -0.000 0.000 0.255 91 M C 1.835 178.083 176.300 -0.087 0.000 1.073 91 M CA 2.350 57.590 55.300 -0.100 0.000 1.091 91 M CB -0.731 31.889 32.600 0.032 0.000 1.309 91 M HN 0.108 nan 8.290 nan 0.000 0.407 92 D N 0.200 120.595 120.400 -0.008 0.000 2.104 92 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 92 D C 1.830 178.118 176.300 -0.020 0.000 0.994 92 D CA 1.767 55.768 54.000 0.001 0.000 0.830 92 D CB -0.362 40.458 40.800 0.033 0.000 0.959 92 D HN 0.417 nan 8.370 nan 0.000 0.452 93 A N -0.108 122.706 122.820 -0.009 0.000 2.248 93 A HA -0.016 4.304 4.320 -0.000 0.000 0.210 93 A C 1.709 179.254 177.584 -0.065 0.000 1.174 93 A CA 0.928 52.969 52.037 0.007 0.000 0.750 93 A CB 0.012 19.071 19.000 0.097 0.000 0.780 93 A HN 0.109 nan 8.150 nan 0.000 0.478 94 S N -1.402 114.203 115.700 -0.159 0.000 2.730 94 S HA 0.415 4.885 4.470 -0.000 0.000 0.244 94 S C 1.611 176.134 174.600 -0.128 0.000 1.022 94 S CA 0.216 58.292 58.200 -0.207 0.000 1.014 94 S CB 0.557 63.474 63.200 -0.472 0.000 0.963 94 S HN 0.681 nan 8.310 nan 0.000 0.540 95 A N 1.832 124.604 122.820 -0.080 0.000 1.933 95 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 95 A C 1.776 179.335 177.584 -0.042 0.000 1.175 95 A CA 1.286 53.292 52.037 -0.051 0.000 0.628 95 A CB -0.447 18.536 19.000 -0.027 0.000 0.814 95 A HN 0.469 nan 8.150 nan 0.000 0.444 96 L N -1.464 119.738 121.223 -0.036 0.000 2.121 96 L HA -0.056 4.284 4.340 -0.000 0.000 0.200 96 L C 2.737 179.588 176.870 -0.031 0.000 1.132 96 L CA 1.369 56.193 54.840 -0.027 0.000 0.782 96 L CB -1.489 40.560 42.059 -0.018 0.000 0.940 96 L HN 0.346 nan 8.230 nan 0.000 0.458 97 T N -0.139 114.396 114.554 -0.031 0.000 2.668 97 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 97 T C 1.030 175.708 174.700 -0.035 0.000 1.041 97 T CA 1.129 63.211 62.100 -0.030 0.000 1.160 97 T CB -1.010 67.842 68.868 -0.026 0.000 0.857 97 T HN 0.702 nan 8.240 nan 0.000 0.455 98 G N 0.422 109.189 108.800 -0.056 0.000 2.699 98 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.686 98 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.686 98 G C -0.817 174.046 174.900 -0.062 0.000 1.301 98 G CA -0.644 44.423 45.100 -0.056 0.000 0.816 98 G HN 0.567 nan 8.290 nan 0.000 0.595 99 I N 2.289 122.830 120.570 -0.048 0.000 2.354 99 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 99 I C -1.816 174.326 176.117 0.042 0.000 1.007 99 I CA -1.952 59.341 61.300 -0.011 0.000 1.167 99 I CB 1.886 39.880 38.000 -0.010 0.000 1.320 99 I HN 0.244 nan 8.210 nan 0.000 0.458 100 P HA 0.012 nan 4.420 nan 0.000 0.263 100 P C 0.754 178.082 177.300 0.047 0.000 1.175 100 P CA 0.109 63.243 63.100 0.056 0.000 0.761 100 P CB 0.857 32.603 31.700 0.076 0.000 0.794 101 L N 5.711 126.961 121.223 0.045 0.000 2.027 101 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 101 L C -0.489 176.406 176.870 0.041 0.000 1.074 101 L CA 1.520 56.400 54.840 0.067 0.000 0.745 101 L CB -1.356 40.749 42.059 0.077 0.000 0.898 101 L HN 0.469 nan 8.230 nan 0.000 0.433 102 P HA -0.245 nan 4.420 nan 0.000 0.216 102 P C 1.743 179.009 177.300 -0.057 0.000 1.150 102 P CA 1.389 64.464 63.100 -0.042 0.000 0.843 102 P CB 0.009 31.682 31.700 -0.045 0.000 0.787 103 L N -0.098 121.073 121.223 -0.086 0.000 1.970 103 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 103 L C 2.643 179.376 176.870 -0.228 0.000 1.071 103 L CA 1.752 56.445 54.840 -0.246 0.000 0.751 103 L CB -1.371 40.539 42.059 -0.248 0.000 0.889 103 L HN -0.208 nan 8.230 nan 0.000 0.432 104 I N -0.387 120.175 120.570 -0.013 0.000 2.236 104 I HA -0.405 3.765 4.170 -0.000 0.000 0.249 104 I C 2.607 178.871 176.117 0.244 0.000 1.102 104 I CA 1.903 63.307 61.300 0.174 0.000 1.365 104 I CB -0.446 37.712 38.000 0.264 0.000 1.051 104 I HN 0.361 nan 8.210 nan 0.000 0.420 105 K N 0.194 120.714 120.400 0.200 0.000 2.057 105 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 105 K C 2.369 179.168 176.600 0.332 0.000 1.050 105 K CA 1.602 58.037 56.287 0.246 0.000 0.935 105 K CB -0.076 32.382 32.500 -0.071 0.000 0.715 105 K HN 0.173 nan 8.250 nan 0.000 0.439 106 S N -0.336 115.456 115.700 0.153 0.000 2.343 106 S HA -0.174 4.296 4.470 -0.000 0.000 0.219 106 S C 1.879 176.686 174.600 0.344 0.000 1.033 106 S CA 1.186 59.502 58.200 0.193 0.000 1.014 106 S CB -0.434 62.775 63.200 0.014 0.000 0.915 106 S HN 0.347 nan 8.310 nan 0.000 0.435 107 Y N 1.351 121.753 120.300 0.170 0.000 2.014 107 Y HA -0.122 4.428 4.550 -0.000 0.000 0.272 107 Y C 2.444 178.422 175.900 0.130 0.000 1.164 107 Y CA 0.976 59.149 58.100 0.121 0.000 1.114 107 Y CB -1.586 36.945 38.460 0.118 0.000 0.961 107 Y HN 0.303 nan 8.280 nan 0.000 0.489 108 L N -0.782 120.664 121.223 0.371 0.000 2.189 108 L HA -0.247 4.093 4.340 -0.000 0.000 0.214 108 L C 2.138 179.164 176.870 0.260 0.000 1.097 108 L CA 1.477 56.467 54.840 0.250 0.000 0.764 108 L CB -0.871 41.261 42.059 0.121 0.000 0.900 108 L HN 0.162 nan 8.230 nan 0.000 0.436 109 F N -0.234 119.761 119.950 0.076 0.000 2.147 109 F HA -0.087 4.440 4.527 -0.000 0.000 0.291 109 F C 2.451 178.123 175.800 -0.212 0.000 1.093 109 F CA 1.559 59.339 58.000 -0.366 0.000 1.263 109 F CB -0.513 38.267 39.000 -0.367 0.000 1.036 109 F HN 0.121 nan 8.300 nan 0.000 0.481 110 Q N 0.238 119.959 119.800 -0.132 0.000 2.170 110 Q HA -0.171 4.169 4.340 -0.000 0.000 0.203 110 Q C 2.291 178.189 176.000 -0.171 0.000 0.976 110 Q CA 1.765 57.453 55.803 -0.192 0.000 0.858 110 Q CB -0.272 28.460 28.738 -0.010 0.000 0.907 110 Q HN 0.459 nan 8.270 nan 0.000 0.433 111 L N 0.017 121.179 121.223 -0.101 0.000 2.093 111 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 111 L C 2.116 178.892 176.870 -0.155 0.000 1.085 111 L CA 0.811 55.582 54.840 -0.116 0.000 0.755 111 L CB -0.245 41.772 42.059 -0.070 0.000 0.904 111 L HN 0.254 nan 8.230 nan 0.000 0.435 112 L N -0.928 120.196 121.223 -0.166 0.000 2.291 112 L HA -0.165 4.175 4.340 -0.000 0.000 0.214 112 L C 2.572 179.310 176.870 -0.221 0.000 1.120 112 L CA 0.829 55.569 54.840 -0.166 0.000 0.799 112 L CB -0.301 41.676 42.059 -0.136 0.000 0.925 112 L HN 0.346 nan 8.230 nan 0.000 0.446 113 Q N -0.365 119.252 119.800 -0.304 0.000 2.049 113 Q HA -0.104 4.236 4.340 -0.000 0.000 0.198 113 Q C 2.351 178.143 176.000 -0.347 0.000 0.971 113 Q CA 1.347 56.984 55.803 -0.277 0.000 0.833 113 Q CB -0.352 28.215 28.738 -0.285 0.000 0.896 113 Q HN 0.569 nan 8.270 nan 0.000 0.434 114 G N 1.167 109.729 108.800 -0.397 0.000 2.469 114 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 114 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 114 G C 1.358 176.120 174.900 -0.231 0.000 1.150 114 G CA 0.776 45.613 45.100 -0.439 0.000 0.763 114 G HN 0.234 nan 8.290 nan 0.000 0.561 115 L N 0.792 121.884 121.223 -0.217 0.000 2.179 115 L HA 0.377 4.717 4.340 -0.000 0.000 0.208 115 L C 3.035 179.717 176.870 -0.312 0.000 1.096 115 L CA 1.718 56.389 54.840 -0.281 0.000 0.779 115 L CB -0.437 41.433 42.059 -0.315 0.000 0.922 115 L HN 0.213 nan 8.230 nan 0.000 0.443 116 A N -0.831 121.904 122.820 -0.141 0.000 1.877 116 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 116 A C 2.231 179.876 177.584 0.102 0.000 1.186 116 A CA 1.758 53.802 52.037 0.012 0.000 0.620 116 A CB -1.161 17.864 19.000 0.042 0.000 0.822 116 A HN 0.460 nan 8.150 nan 0.000 0.443 117 F N 0.519 120.401 119.950 -0.113 0.000 2.120 117 F HA -0.284 4.243 4.527 -0.000 0.000 0.300 117 F C 2.568 178.359 175.800 -0.014 0.000 1.095 117 F CA 1.591 59.535 58.000 -0.092 0.000 1.249 117 F CB -0.624 38.172 39.000 -0.341 0.000 0.995 117 F HN 0.327 nan 8.300 nan 0.000 0.480 118 C N -0.617 118.717 119.300 0.057 0.000 2.436 118 C HA -0.206 4.254 4.460 -0.000 0.000 0.277 118 C C 2.699 177.838 174.990 0.249 0.000 1.241 118 C CA 1.529 60.620 59.018 0.121 0.000 1.721 118 C CB -1.618 26.237 27.740 0.191 0.000 2.043 118 C HN 0.530 nan 8.230 nan 0.000 0.472 119 H N 0.805 119.985 119.070 0.184 0.000 2.353 119 H HA -0.127 4.428 4.556 -0.000 0.000 0.300 119 H C 2.419 177.873 175.328 0.210 0.000 1.090 119 H CA 1.525 57.728 56.048 0.258 0.000 1.327 119 H CB -0.099 29.785 29.762 0.204 0.000 1.383 119 H HN 0.578 nan 8.280 nan 0.000 0.508 120 S N 0.253 116.104 115.700 0.253 0.000 2.507 120 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 120 S C 0.882 175.430 174.600 -0.086 0.000 0.988 120 S CA 1.072 59.334 58.200 0.104 0.000 0.944 120 S CB -0.203 63.061 63.200 0.106 0.000 0.762 120 S HN 0.494 nan 8.310 nan 0.000 0.526 121 H N 1.436 120.407 119.070 -0.165 0.000 2.528 121 H HA 0.370 4.926 4.556 -0.000 0.000 0.282 121 H C 0.301 175.472 175.328 -0.261 0.000 1.097 121 H CA -0.073 55.826 56.048 -0.249 0.000 1.121 121 H CB 0.227 29.768 29.762 -0.368 0.000 1.590 121 H HN 0.494 nan 8.280 nan 0.000 0.553 122 R N -1.232 119.097 120.500 -0.284 0.000 3.336 122 R HA -0.131 4.209 4.340 -0.000 0.000 0.260 122 R C -1.727 174.210 176.300 -0.605 0.000 1.032 122 R CA 0.469 55.986 56.100 -0.971 0.000 0.693 122 R CB -3.206 26.500 30.300 -0.990 0.000 1.134 122 R HN 0.091 nan 8.270 nan 0.000 0.433 123 V N 1.812 121.752 119.914 0.043 0.000 2.462 123 V HA 0.355 4.475 4.120 -0.000 0.000 0.288 123 V C 0.370 176.761 176.094 0.496 0.000 1.020 123 V CA -0.777 61.675 62.300 0.253 0.000 0.857 123 V CB 1.587 33.520 31.823 0.183 0.000 1.013 123 V HN 0.353 nan 8.190 nan 0.000 0.431 124 L N 4.179 125.694 121.223 0.487 0.000 2.380 124 L HA 0.354 4.694 4.340 -0.000 0.000 0.273 124 L C 1.651 178.692 176.870 0.284 0.000 1.138 124 L CA -0.317 54.746 54.840 0.370 0.000 0.832 124 L CB 0.521 42.712 42.059 0.220 0.000 1.124 124 L HN 0.724 nan 8.230 nan 0.000 0.454 125 H N 4.671 123.832 119.070 0.152 0.000 2.343 125 H HA -0.003 4.553 4.556 -0.000 0.000 0.303 125 H C 0.822 176.121 175.328 -0.049 0.000 1.068 125 H CA 1.251 57.261 56.048 -0.064 0.000 1.359 125 H CB 0.489 30.104 29.762 -0.245 0.000 1.402 125 H HN 0.608 nan 8.280 nan 0.000 0.515 126 R N 0.031 120.621 120.500 0.151 0.000 4.000 126 R HA -0.204 4.136 4.340 -0.000 0.000 0.362 126 R C -0.622 175.711 176.300 0.056 0.000 1.183 126 R CA 1.134 57.291 56.100 0.096 0.000 1.011 126 R CB -1.592 28.756 30.300 0.080 0.000 1.501 126 R HN 0.382 nan 8.270 nan 0.000 0.553 127 D N 0.060 120.556 120.400 0.159 0.000 3.216 127 D HA 0.191 4.831 4.640 -0.000 0.000 0.348 127 D C -0.659 175.733 176.300 0.155 0.000 1.407 127 D CA -0.261 53.801 54.000 0.104 0.000 0.744 127 D CB 0.339 41.120 40.800 -0.031 0.000 1.264 127 D HN 0.113 nan 8.370 nan 0.000 0.543 128 L N 2.168 123.428 121.223 0.061 0.000 2.456 128 L HA 0.301 4.641 4.340 -0.000 0.000 0.277 128 L C 0.400 177.070 176.870 -0.333 0.000 1.124 128 L CA 0.417 55.136 54.840 -0.201 0.000 0.880 128 L CB 0.120 42.045 42.059 -0.223 0.000 1.192 128 L HN 0.149 nan 8.230 nan 0.000 0.463 129 K N 2.415 122.584 120.400 -0.385 0.000 2.575 129 K HA 0.467 4.787 4.320 -0.000 0.000 0.279 129 K C -2.736 173.663 176.600 -0.335 0.000 0.969 129 K CA -1.666 54.261 56.287 -0.600 0.000 0.868 129 K CB 1.507 33.670 32.500 -0.562 0.000 1.457 129 K HN -0.148 nan 8.250 nan 0.000 0.426 130 P HA -0.190 nan 4.420 nan 0.000 0.217 130 P C 0.955 178.197 177.300 -0.097 0.000 1.148 130 P CA 1.250 64.279 63.100 -0.119 0.000 0.828 130 P CB 0.192 31.884 31.700 -0.014 0.000 0.783 131 Q N -1.112 118.633 119.800 -0.092 0.000 2.226 131 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 131 Q C 0.937 176.875 176.000 -0.103 0.000 0.975 131 Q CA 0.968 56.722 55.803 -0.081 0.000 0.866 131 Q CB -0.429 28.265 28.738 -0.072 0.000 0.915 131 Q HN 0.237 nan 8.270 nan 0.000 0.440 132 N N -0.421 118.202 118.700 -0.128 0.000 2.313 132 N HA 0.138 4.878 4.740 -0.000 0.000 0.207 132 N C -0.985 174.429 175.510 -0.160 0.000 1.141 132 N CA 0.349 53.323 53.050 -0.127 0.000 0.830 132 N CB 0.495 38.925 38.487 -0.096 0.000 1.008 132 N HN 0.113 nan 8.380 nan 0.000 0.481 133 L N 1.093 122.219 121.223 -0.162 0.000 2.343 133 L HA 0.480 4.820 4.340 -0.000 0.000 0.278 133 L C -0.714 176.047 176.870 -0.181 0.000 0.996 133 L CA -0.559 54.171 54.840 -0.183 0.000 0.831 133 L CB 1.699 43.642 42.059 -0.195 0.000 1.232 133 L HN -0.212 nan 8.230 nan 0.000 0.413 134 L N 5.214 126.324 121.223 -0.189 0.000 2.325 134 L HA 0.689 5.029 4.340 -0.000 0.000 0.278 134 L C -0.297 176.430 176.870 -0.238 0.000 1.023 134 L CA -0.744 53.977 54.840 -0.199 0.000 0.811 134 L CB 2.038 43.986 42.059 -0.185 0.000 1.249 134 L HN 0.541 nan 8.230 nan 0.000 0.431 135 I N -0.190 120.231 120.570 -0.248 0.000 2.730 135 I HA 0.628 4.798 4.170 -0.000 0.000 0.298 135 I C -1.077 174.926 176.117 -0.190 0.000 1.089 135 I CA -0.644 60.490 61.300 -0.277 0.000 1.041 135 I CB 2.217 39.972 38.000 -0.409 0.000 1.235 135 I HN 0.648 nan 8.210 nan 0.000 0.423 136 N N 1.378 119.991 118.700 -0.145 0.000 2.592 136 N HA 0.366 5.106 4.740 -0.000 0.000 0.292 136 N C 0.659 176.092 175.510 -0.128 0.000 1.260 136 N CA -0.132 52.852 53.050 -0.110 0.000 0.910 136 N CB 0.667 39.105 38.487 -0.083 0.000 1.257 136 N HN 0.715 nan 8.380 nan 0.000 0.569 137 T N -3.927 110.542 114.554 -0.142 0.000 3.160 137 T HA 0.093 4.443 4.350 -0.000 0.000 0.257 137 T C -0.023 174.604 174.700 -0.122 0.000 1.147 137 T CA 0.777 62.771 62.100 -0.177 0.000 1.064 137 T CB -0.427 68.321 68.868 -0.199 0.000 0.949 137 T HN 0.584 nan 8.240 nan 0.000 0.526 138 E N 0.132 120.282 120.200 -0.083 0.000 2.603 138 E HA 0.471 4.821 4.350 -0.000 0.000 0.211 138 E C 1.324 177.904 176.600 -0.034 0.000 0.995 138 E CA 0.272 56.638 56.400 -0.057 0.000 0.990 138 E CB 0.578 30.255 29.700 -0.040 0.000 1.036 138 E HN 0.452 nan 8.360 nan 0.000 0.475 139 G N 0.361 109.151 108.800 -0.017 0.000 2.176 139 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.232 139 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.232 139 G C 0.469 175.460 174.900 0.152 0.000 0.986 139 G CA -0.147 44.987 45.100 0.057 0.000 0.643 139 G HN 0.505 nan 8.290 nan 0.000 0.522 140 A N -0.046 122.811 122.820 0.062 0.000 2.388 140 A HA 0.760 5.080 4.320 -0.000 0.000 0.257 140 A C 0.120 177.676 177.584 -0.047 0.000 1.095 140 A CA 0.320 52.373 52.037 0.027 0.000 0.791 140 A CB 0.686 19.672 19.000 -0.024 0.000 1.029 140 A HN 1.369 nan 8.150 nan 0.000 0.489 141 I N 1.122 121.635 120.570 -0.096 0.000 2.608 141 I HA 0.570 4.740 4.170 -0.000 0.000 0.295 141 I C -0.769 175.254 176.117 -0.156 0.000 1.049 141 I CA -0.693 60.450 61.300 -0.262 0.000 1.063 141 I CB 1.752 39.420 38.000 -0.552 0.000 1.248 141 I HN 0.686 nan 8.210 nan 0.000 0.424 142 K N 7.257 127.563 120.400 -0.158 0.000 2.427 142 K HA 0.509 4.829 4.320 -0.000 0.000 0.252 142 K C -1.342 175.203 176.600 -0.091 0.000 0.931 142 K CA -0.689 55.544 56.287 -0.091 0.000 0.793 142 K CB 2.349 34.813 32.500 -0.059 0.000 1.211 142 K HN 0.532 nan 8.250 nan 0.000 0.426 143 L N 3.107 124.301 121.223 -0.048 0.000 2.433 143 L HA 0.273 4.613 4.340 -0.000 0.000 0.275 143 L C 0.262 177.190 176.870 0.097 0.000 1.128 143 L CA -0.039 54.762 54.840 -0.065 0.000 0.875 143 L CB 0.455 42.504 42.059 -0.015 0.000 1.171 143 L HN 0.761 nan 8.230 nan 0.000 0.463 144 A N 2.722 125.538 122.820 -0.008 0.000 2.414 144 A HA 0.517 4.837 4.320 -0.000 0.000 0.278 144 A C -0.256 177.388 177.584 0.100 0.000 1.228 144 A CA -0.454 51.638 52.037 0.090 0.000 0.857 144 A CB 0.945 19.913 19.000 -0.053 0.000 1.389 144 A HN 0.714 nan 8.150 nan 0.000 0.452 145 D N -1.607 118.830 120.400 0.062 0.000 3.278 145 D HA -0.151 4.489 4.640 -0.000 0.000 0.233 145 D C -0.613 175.646 176.300 -0.068 0.000 1.149 145 D CA 0.598 54.606 54.000 0.013 0.000 0.957 145 D CB -1.048 39.724 40.800 -0.046 0.000 0.913 145 D HN 0.406 nan 8.370 nan 0.000 0.409 146 F N 0.108 120.028 119.950 -0.049 0.000 2.692 146 F HA 0.280 4.807 4.527 -0.000 0.000 0.303 146 F C 2.400 178.128 175.800 -0.121 0.000 1.114 146 F CA 0.395 58.303 58.000 -0.153 0.000 1.361 146 F CB 0.314 39.303 39.000 -0.019 0.000 1.063 146 F HN 0.377 nan 8.300 nan 0.000 0.550 147 G N -0.297 108.528 108.800 0.042 0.000 2.516 147 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.221 147 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.221 147 G C 1.395 176.299 174.900 0.006 0.000 1.107 147 G CA 0.690 45.817 45.100 0.046 0.000 0.747 147 G HN 0.290 nan 8.290 nan 0.000 0.567 148 L N -0.066 121.110 121.223 -0.077 0.000 2.858 148 L HA 0.604 4.944 4.340 -0.000 0.000 0.251 148 L C 1.556 178.377 176.870 -0.082 0.000 1.149 148 L CA -0.652 54.146 54.840 -0.069 0.000 0.955 148 L CB -0.176 41.832 42.059 -0.086 0.000 1.289 148 L HN 0.184 nan 8.230 nan 0.000 0.542 149 A N 0.227 122.992 122.820 -0.092 0.000 2.310 149 A HA 0.563 4.883 4.320 -0.000 0.000 0.260 149 A C 0.259 177.860 177.584 0.028 0.000 1.112 149 A CA -0.101 51.927 52.037 -0.015 0.000 0.804 149 A CB 0.442 19.527 19.000 0.142 0.000 1.081 149 A HN 0.286 nan 8.150 nan 0.000 0.499 150 R N -0.949 119.582 120.500 0.050 0.000 2.561 150 R HA 0.484 4.824 4.340 -0.000 0.000 0.266 150 R C -1.139 175.164 176.300 0.005 0.000 1.091 150 R CA -0.277 55.812 56.100 -0.019 0.000 0.927 150 R CB 1.833 32.045 30.300 -0.147 0.000 1.240 150 R HN 1.031 nan 8.270 nan 0.000 0.449 151 A N 4.607 127.399 122.820 -0.046 0.000 2.395 151 A HA 0.349 4.669 4.320 -0.000 0.000 0.286 151 A C -0.293 177.232 177.584 -0.098 0.000 1.193 151 A CA -0.217 51.766 52.037 -0.090 0.000 0.852 151 A CB -0.473 18.471 19.000 -0.094 0.000 1.118 151 A HN 0.487 nan 8.150 nan 0.000 0.524 152 F N 1.935 121.819 119.950 -0.110 0.000 2.399 152 F HA 0.800 5.327 4.527 -0.000 0.000 0.328 152 F C 0.516 176.320 175.800 0.008 0.000 1.084 152 F CA -0.998 56.951 58.000 -0.085 0.000 1.053 152 F CB 0.833 39.788 39.000 -0.074 0.000 1.209 152 F HN 0.551 nan 8.300 nan 0.000 0.502 153 G N 0.697 109.687 108.800 0.316 0.000 2.461 153 G HA2 0.563 4.523 3.960 -0.000 0.000 0.329 153 G HA3 0.563 4.523 3.960 -0.000 0.000 0.329 153 G C -1.763 173.289 174.900 0.254 0.000 1.170 153 G CA -0.973 44.226 45.100 0.165 0.000 0.935 153 G HN 0.701 nan 8.290 nan 0.000 0.492 154 V N 3.110 123.098 119.914 0.123 0.000 2.350 154 V HA 0.376 4.496 4.120 -0.000 0.000 0.285 154 V C -1.472 174.638 176.094 0.027 0.000 1.014 154 V CA -1.003 61.361 62.300 0.106 0.000 0.831 154 V CB 1.066 32.950 31.823 0.100 0.000 1.000 154 V HN 0.814 nan 8.190 nan 0.000 0.433 155 P HA 0.450 nan 4.420 nan 0.000 0.279 155 P C -0.209 177.046 177.300 -0.074 0.000 1.252 155 P CA -0.302 62.767 63.100 -0.052 0.000 0.811 155 P CB 1.479 33.105 31.700 -0.124 0.000 1.035 156 V N 0.455 120.307 119.914 -0.103 0.000 3.139 156 V HA 0.212 4.332 4.120 -0.000 0.000 0.307 156 V C 0.672 176.518 176.094 -0.414 0.000 1.095 156 V CA -0.171 62.063 62.300 -0.111 0.000 1.160 156 V CB -0.215 31.545 31.823 -0.105 0.000 1.003 156 V HN 0.801 nan 8.190 nan 0.000 0.489 157 R N 2.462 122.655 120.500 -0.511 0.000 3.067 157 R HA 0.669 5.009 4.340 -0.000 0.000 0.222 157 R C 0.012 175.904 176.300 -0.680 0.000 1.551 157 R CA -0.186 55.584 56.100 -0.550 0.000 1.034 157 R CB -0.174 29.947 30.300 -0.299 0.000 1.889 157 R HN 0.786 nan 8.270 nan 0.000 0.526 158 T N -0.861 113.499 114.554 -0.323 0.000 2.884 158 T HA 0.369 4.719 4.350 -0.000 0.000 0.298 158 T C -0.683 173.709 174.700 -0.513 0.000 0.998 158 T CA -0.272 61.660 62.100 -0.280 0.000 1.124 158 T CB 0.213 69.042 68.868 -0.064 0.000 0.931 158 T HN 0.350 nan 8.240 nan 0.000 0.531 162 E N 2.770 122.925 120.200 -0.075 0.000 1.896 162 E HA 0.334 4.684 4.350 -0.000 0.000 0.276 162 E C -0.587 175.951 176.600 -0.105 0.000 1.171 162 E CA 0.269 56.593 56.400 -0.127 0.000 1.118 162 E CB 0.742 30.440 29.700 -0.004 0.000 1.077 162 E HN 0.209 nan 8.360 nan 0.000 0.452 163 V N 1.610 121.411 119.914 -0.188 0.000 2.969 163 V HA 0.457 4.577 4.120 -0.000 0.000 0.304 163 V C -1.194 174.818 176.094 -0.136 0.000 1.192 163 V CA -0.905 61.325 62.300 -0.117 0.000 0.962 163 V CB 1.919 33.706 31.823 -0.060 0.000 1.045 163 V HN 0.284 nan 8.190 nan 0.000 0.428 164 V N 3.532 123.409 119.914 -0.062 0.000 3.478 164 V HA -0.159 3.961 4.120 -0.000 0.000 0.498 164 V C 0.303 176.399 176.094 0.005 0.000 0.682 164 V CA 0.789 63.085 62.300 -0.006 0.000 2.047 164 V CB -1.443 30.388 31.823 0.013 0.000 2.481 164 V HN 1.170 nan 8.190 nan 0.000 0.507 165 T N 6.663 121.253 114.554 0.061 0.000 2.831 165 T HA 0.172 4.522 4.350 -0.000 0.000 0.291 165 T C 1.145 175.892 174.700 0.079 0.000 0.981 165 T CA 0.454 62.585 62.100 0.052 0.000 1.174 165 T CB 0.643 69.566 68.868 0.090 0.000 0.929 165 T HN 0.865 nan 8.240 nan 0.000 0.532 166 L N 4.245 125.468 121.223 -0.001 0.000 2.107 166 L HA -0.243 4.097 4.340 -0.000 0.000 0.242 166 L C 1.950 178.915 176.870 0.158 0.000 1.115 166 L CA 2.265 57.138 54.840 0.054 0.000 0.842 166 L CB -1.031 41.073 42.059 0.074 0.000 0.941 166 L HN 0.828 nan 8.230 nan 0.000 0.448 167 W N -1.360 119.835 121.300 -0.174 0.000 2.303 167 W HA -0.236 4.424 4.660 -0.000 0.000 0.287 167 W C 2.345 178.622 176.519 -0.403 0.000 1.213 167 W CA 1.349 58.464 57.345 -0.383 0.000 1.203 167 W CB -1.270 27.745 29.460 -0.741 0.000 1.136 167 W HN 0.383 nan 8.180 nan 0.000 0.547 168 Y N -1.415 119.099 120.300 0.358 0.000 2.481 168 Y HA 0.279 4.829 4.550 -0.000 0.000 0.247 168 Y C 1.212 177.305 175.900 0.321 0.000 1.151 168 Y CA -0.872 57.428 58.100 0.333 0.000 1.238 168 Y CB -0.490 38.099 38.460 0.214 0.000 1.179 168 Y HN -0.329 nan 8.280 nan 0.000 0.524 169 R N 1.790 122.441 120.500 0.252 0.000 2.347 169 R HA 0.503 4.843 4.340 -0.000 0.000 0.304 169 R C 0.080 176.257 176.300 -0.204 0.000 1.072 169 R CA -0.178 55.937 56.100 0.025 0.000 0.980 169 R CB 0.411 30.667 30.300 -0.074 0.000 0.986 169 R HN 0.221 nan 8.270 nan 0.000 0.448 170 A N 6.824 129.372 122.820 -0.453 0.000 2.440 170 A HA 0.233 4.553 4.320 -0.000 0.000 0.251 170 A C -1.522 175.537 177.584 -0.874 0.000 1.089 170 A CA -1.448 49.891 52.037 -1.164 0.000 0.779 170 A CB 0.272 18.917 19.000 -0.592 0.000 1.022 170 A HN 0.669 nan 8.150 nan 0.000 0.492 171 P HA -0.302 nan 4.420 nan 0.000 0.217 171 P C 1.181 178.254 177.300 -0.378 0.000 1.162 171 P CA 2.001 64.693 63.100 -0.680 0.000 0.901 171 P CB -0.027 31.218 31.700 -0.759 0.000 0.793 172 E N 0.074 120.087 120.200 -0.312 0.000 2.331 172 E HA -0.154 4.196 4.350 -0.000 0.000 0.199 172 E C 1.988 178.526 176.600 -0.104 0.000 1.008 172 E CA 1.021 57.339 56.400 -0.137 0.000 0.843 172 E CB -1.016 28.652 29.700 -0.053 0.000 0.761 172 E HN 0.337 nan 8.360 nan 0.000 0.507 173 I N 0.691 121.144 120.570 -0.195 0.000 2.339 173 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 173 I C 2.625 178.712 176.117 -0.051 0.000 1.096 173 I CA 0.381 61.581 61.300 -0.168 0.000 1.408 173 I CB -0.177 37.619 38.000 -0.339 0.000 1.092 173 I HN -0.007 nan 8.210 nan 0.000 0.423 174 L N 0.366 121.507 121.223 -0.135 0.000 2.129 174 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 174 L C 1.911 178.757 176.870 -0.040 0.000 1.087 174 L CA 1.440 56.224 54.840 -0.093 0.000 0.757 174 L CB -0.214 41.726 42.059 -0.198 0.000 0.896 174 L HN 0.322 nan 8.230 nan 0.000 0.434 175 L N -1.130 120.061 121.223 -0.053 0.000 2.728 175 L HA 0.267 4.607 4.340 -0.000 0.000 0.238 175 L C 1.162 178.012 176.870 -0.035 0.000 1.143 175 L CA 0.059 54.878 54.840 -0.035 0.000 0.937 175 L CB 0.166 42.213 42.059 -0.021 0.000 1.225 175 L HN 0.287 nan 8.230 nan 0.000 0.507 176 G N 0.596 109.392 108.800 -0.006 0.000 2.366 176 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.299 176 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.299 176 G C 0.318 175.202 174.900 -0.027 0.000 1.020 176 G CA 0.028 45.120 45.100 -0.015 0.000 1.026 176 G HN 0.360 nan 8.290 nan 0.000 0.512 177 C N 0.165 119.463 119.300 -0.004 0.000 2.634 177 C HA 0.159 4.619 4.460 -0.000 0.000 0.417 177 C C 2.335 177.294 174.990 -0.051 0.000 1.334 177 C CA 0.238 59.238 59.018 -0.030 0.000 1.829 177 C CB 0.599 28.339 27.740 0.000 0.000 2.665 177 C HN 0.758 nan 8.230 nan 0.000 0.614 178 K N 1.033 121.318 120.400 -0.192 0.000 2.056 178 K HA -0.222 4.098 4.320 -0.000 0.000 0.225 178 K C -0.037 176.377 176.600 -0.310 0.000 1.053 178 K CA 2.186 58.230 56.287 -0.405 0.000 0.966 178 K CB -0.254 31.741 32.500 -0.843 0.000 0.735 178 K HN 0.699 nan 8.250 nan 0.000 0.455 179 Y N -1.457 118.842 120.300 -0.002 0.000 2.496 179 Y HA 0.380 4.930 4.550 -0.000 0.000 0.331 179 Y C -0.053 175.895 175.900 0.080 0.000 1.140 179 Y CA -1.361 56.706 58.100 -0.055 0.000 1.166 179 Y CB 1.141 39.547 38.460 -0.090 0.000 1.249 179 Y HN 0.127 nan 8.280 nan 0.000 0.479 180 Y N -2.182 118.222 120.300 0.173 0.000 2.670 180 Y HA 0.809 5.359 4.550 -0.000 0.000 0.334 180 Y C -0.642 175.288 175.900 0.049 0.000 1.185 180 Y CA -1.093 57.063 58.100 0.093 0.000 1.053 180 Y CB 1.541 40.045 38.460 0.072 0.000 1.298 180 Y HN 0.588 nan 8.280 nan 0.000 0.459 181 S N -1.023 114.783 115.700 0.178 0.000 3.576 181 S HA 0.260 4.730 4.470 -0.000 0.000 0.321 181 S C 0.797 175.331 174.600 -0.111 0.000 1.174 181 S CA -0.011 58.133 58.200 -0.095 0.000 1.102 181 S CB 0.436 63.516 63.200 -0.199 0.000 1.467 181 S HN 1.197 nan 8.310 nan 0.000 0.701 182 T N 0.771 115.115 114.554 -0.349 0.000 2.897 182 T HA 0.019 4.369 4.350 -0.000 0.000 0.271 182 T C 1.728 176.393 174.700 -0.059 0.000 1.084 182 T CA 1.598 63.404 62.100 -0.490 0.000 1.123 182 T CB -0.814 67.573 68.868 -0.801 0.000 0.865 182 T HN 0.717 nan 8.240 nan 0.000 0.496 183 A N 1.938 124.774 122.820 0.026 0.000 1.933 183 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 183 A C 2.719 180.430 177.584 0.211 0.000 1.175 183 A CA 1.678 53.801 52.037 0.144 0.000 0.628 183 A CB -1.123 17.960 19.000 0.138 0.000 0.814 183 A HN 0.834 nan 8.150 nan 0.000 0.444 184 V N -1.642 118.375 119.914 0.171 0.000 2.490 184 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 184 V C 1.630 177.865 176.094 0.236 0.000 1.061 184 V CA 2.628 65.028 62.300 0.168 0.000 1.064 184 V CB -0.771 31.094 31.823 0.070 0.000 0.670 184 V HN 0.412 nan 8.190 nan 0.000 0.461 185 D N 0.218 120.767 120.400 0.249 0.000 2.183 185 D HA 0.001 4.641 4.640 -0.000 0.000 0.203 185 D C 2.210 178.651 176.300 0.235 0.000 0.969 185 D CA 1.266 55.419 54.000 0.254 0.000 0.842 185 D CB 0.008 41.017 40.800 0.348 0.000 0.957 185 D HN 0.441 nan 8.370 nan 0.000 0.484 186 I N 0.346 121.081 120.570 0.275 0.000 2.133 186 I HA -0.225 3.945 4.170 -0.000 0.000 0.238 186 I C 2.469 178.729 176.117 0.239 0.000 1.074 186 I CA 0.762 62.200 61.300 0.230 0.000 1.342 186 I CB -0.982 37.158 38.000 0.232 0.000 1.053 186 I HN 0.267 nan 8.210 nan 0.000 0.404 187 W N 2.221 123.599 121.300 0.129 0.000 2.280 187 W HA -0.354 4.306 4.660 -0.000 0.000 0.332 187 W C 2.713 179.326 176.519 0.156 0.000 1.300 187 W CA 2.517 59.943 57.345 0.136 0.000 1.274 187 W CB -0.548 28.978 29.460 0.110 0.000 1.141 187 W HN 0.123 nan 8.180 nan 0.000 0.474 188 S N 1.041 116.983 115.700 0.402 0.000 2.368 188 S HA -0.248 4.221 4.470 -0.000 0.000 0.226 188 S C 1.936 176.609 174.600 0.122 0.000 1.044 188 S CA 1.890 60.265 58.200 0.292 0.000 1.062 188 S CB -0.950 62.381 63.200 0.218 0.000 0.931 188 S HN 0.296 nan 8.310 nan 0.000 0.440 189 L N 0.845 122.113 121.223 0.076 0.000 2.187 189 L HA -0.127 4.213 4.340 -0.000 0.000 0.213 189 L C 2.587 179.494 176.870 0.062 0.000 1.100 189 L CA 1.025 55.889 54.840 0.040 0.000 0.765 189 L CB -1.209 40.863 42.059 0.022 0.000 0.904 189 L HN 0.449 nan 8.230 nan 0.000 0.437 190 G N -0.350 108.457 108.800 0.012 0.000 2.511 190 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 190 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 190 G C 1.601 176.442 174.900 -0.098 0.000 1.218 190 G CA 1.025 46.084 45.100 -0.068 0.000 0.788 190 G HN 0.443 nan 8.290 nan 0.000 0.560 191 C N 0.512 119.711 119.300 -0.169 0.000 2.403 191 C HA -0.038 4.422 4.460 -0.000 0.000 0.277 191 C C 2.837 177.850 174.990 0.040 0.000 1.248 191 C CA 0.641 59.590 59.018 -0.114 0.000 1.762 191 C CB -1.125 26.681 27.740 0.111 0.000 2.014 191 C HN 0.456 nan 8.230 nan 0.000 0.486 192 I N -0.504 120.135 120.570 0.114 0.000 2.617 192 I HA -0.092 4.078 4.170 -0.000 0.000 0.256 192 I C 2.418 178.639 176.117 0.172 0.000 1.167 192 I CA 0.861 62.234 61.300 0.123 0.000 1.469 192 I CB -0.505 37.517 38.000 0.036 0.000 1.098 192 I HN 0.229 nan 8.210 nan 0.000 0.436 193 F N 2.591 122.523 119.950 -0.030 0.000 2.051 193 F HA -0.207 4.320 4.527 -0.000 0.000 0.296 193 F C 2.524 178.287 175.800 -0.062 0.000 1.122 193 F CA 1.398 59.378 58.000 -0.033 0.000 1.201 193 F CB -0.928 38.024 39.000 -0.079 0.000 0.978 193 F HN 0.026 nan 8.300 nan 0.000 0.472 194 A N 0.079 122.775 122.820 -0.205 0.000 1.892 194 A HA -0.303 4.016 4.320 -0.000 0.000 0.218 194 A C 2.293 179.770 177.584 -0.179 0.000 1.188 194 A CA 2.052 53.886 52.037 -0.338 0.000 0.631 194 A CB -1.265 17.516 19.000 -0.366 0.000 0.822 194 A HN 0.594 nan 8.150 nan 0.000 0.447 195 E N -0.971 119.181 120.200 -0.079 0.000 2.110 195 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 195 E C 2.057 178.668 176.600 0.017 0.000 0.988 195 E CA 1.272 57.659 56.400 -0.022 0.000 0.804 195 E CB -0.186 29.557 29.700 0.071 0.000 0.745 195 E HN 0.669 nan 8.360 nan 0.000 0.458 196 M N -0.270 119.374 119.600 0.073 0.000 2.086 196 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 196 M C 2.300 178.633 176.300 0.056 0.000 1.067 196 M CA 1.100 56.470 55.300 0.117 0.000 1.116 196 M CB 0.014 32.755 32.600 0.235 0.000 1.348 196 M HN 0.110 nan 8.290 nan 0.000 0.407 197 V N 0.009 119.923 119.914 0.001 0.000 2.307 197 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 197 V C 2.457 178.512 176.094 -0.065 0.000 1.045 197 V CA 2.327 64.598 62.300 -0.047 0.000 1.024 197 V CB -0.621 31.114 31.823 -0.146 0.000 0.651 197 V HN 0.653 nan 8.190 nan 0.000 0.449 198 T N -3.491 111.007 114.554 -0.093 0.000 3.107 198 T HA 0.073 4.423 4.350 -0.000 0.000 0.249 198 T C 1.220 175.879 174.700 -0.068 0.000 1.096 198 T CA 0.330 62.375 62.100 -0.092 0.000 1.012 198 T CB 0.014 68.807 68.868 -0.125 0.000 0.977 198 T HN 0.531 nan 8.240 nan 0.000 0.527 199 R N -0.434 120.037 120.500 -0.049 0.000 3.749 199 R HA -0.145 4.195 4.340 -0.000 0.000 0.476 199 R C -0.319 175.965 176.300 -0.026 0.000 0.814 199 R CA 1.383 57.462 56.100 -0.035 0.000 1.494 199 R CB -1.514 28.761 30.300 -0.043 0.000 2.164 199 R HN 0.484 nan 8.270 nan 0.000 0.473 200 R N 0.556 121.025 120.500 -0.051 0.000 2.740 200 R HA 0.667 5.007 4.340 -0.000 0.000 0.282 200 R C -0.361 175.879 176.300 -0.101 0.000 0.969 200 R CA -0.094 55.967 56.100 -0.064 0.000 0.918 200 R CB 1.556 31.802 30.300 -0.091 0.000 1.175 200 R HN 0.187 nan 8.270 nan 0.000 0.464 201 A N 2.444 125.197 122.820 -0.111 0.000 2.584 201 A HA -0.062 4.258 4.320 -0.000 0.000 0.239 201 A C 1.177 178.568 177.584 -0.321 0.000 1.043 201 A CA -0.123 51.804 52.037 -0.183 0.000 0.756 201 A CB 0.022 18.800 19.000 -0.370 0.000 0.963 201 A HN 0.856 nan 8.150 nan 0.000 0.511 202 L N 2.677 123.671 121.223 -0.382 0.000 2.012 202 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 202 L C 0.388 176.854 176.870 -0.674 0.000 1.073 202 L CA 2.012 56.471 54.840 -0.635 0.000 0.748 202 L CB -0.256 41.242 42.059 -0.934 0.000 0.891 202 L HN 0.625 nan 8.230 nan 0.000 0.431 203 F N 0.466 120.248 119.950 -0.281 0.000 2.523 203 F HA 0.410 4.937 4.527 -0.000 0.000 0.322 203 F C -2.095 173.342 175.800 -0.604 0.000 1.361 203 F CA -2.897 54.916 58.000 -0.311 0.000 1.151 203 F CB -0.086 38.822 39.000 -0.153 0.000 1.391 203 F HN 0.024 nan 8.300 nan 0.000 0.566 204 P HA 0.136 nan 4.420 nan 0.000 0.225 204 P C 0.794 177.575 177.300 -0.864 0.000 1.768 204 P CA 0.251 62.331 63.100 -1.700 0.000 0.943 204 P CB 0.139 30.897 31.700 -1.570 0.000 1.936 205 G N 1.648 110.200 108.800 -0.412 0.000 2.614 205 G HA2 0.113 4.073 3.960 -0.000 0.000 0.239 205 G HA3 0.113 4.073 3.960 -0.000 0.000 0.239 205 G C 0.132 175.129 174.900 0.161 0.000 1.240 205 G CA -0.339 44.723 45.100 -0.064 0.000 0.842 205 G HN 0.280 nan 8.290 nan 0.000 0.584 206 D N -2.181 118.274 120.400 0.092 0.000 2.571 206 D HA 0.293 4.933 4.640 -0.000 0.000 0.239 206 D C 0.464 176.788 176.300 0.041 0.000 1.267 206 D CA 0.116 54.184 54.000 0.112 0.000 0.823 206 D CB 0.438 41.295 40.800 0.095 0.000 1.056 206 D HN 0.549 nan 8.370 nan 0.000 0.494 207 S N -1.838 113.865 115.700 0.006 0.000 2.595 207 S HA 0.275 4.745 4.470 -0.000 0.000 0.270 207 S C 0.305 174.861 174.600 -0.074 0.000 1.145 207 S CA -0.867 57.311 58.200 -0.036 0.000 0.825 207 S CB 1.475 64.638 63.200 -0.061 0.000 1.107 207 S HN -0.146 nan 8.310 nan 0.000 0.461 208 E N 0.648 120.796 120.200 -0.087 0.000 2.012 208 E HA -0.120 4.230 4.350 -0.000 0.000 0.197 208 E C 1.663 178.139 176.600 -0.205 0.000 1.007 208 E CA 1.842 58.172 56.400 -0.117 0.000 0.816 208 E CB -0.431 29.216 29.700 -0.088 0.000 0.762 208 E HN 0.606 nan 8.360 nan 0.000 0.451 209 I N 1.305 121.716 120.570 -0.266 0.000 2.132 209 I HA -0.416 3.754 4.170 -0.000 0.000 0.238 209 I C 2.407 178.175 176.117 -0.581 0.000 1.012 209 I CA 1.927 62.928 61.300 -0.498 0.000 1.288 209 I CB -0.338 37.361 38.000 -0.501 0.000 0.997 209 I HN 0.214 nan 8.210 nan 0.000 0.402 210 D N -0.271 119.919 120.400 -0.351 0.000 2.123 210 D HA -0.245 4.395 4.640 -0.000 0.000 0.196 210 D C 2.028 178.233 176.300 -0.159 0.000 0.992 210 D CA 1.445 55.321 54.000 -0.208 0.000 0.833 210 D CB -0.090 40.651 40.800 -0.098 0.000 0.954 210 D HN 0.244 nan 8.370 nan 0.000 0.455 211 Q N 0.029 119.726 119.800 -0.171 0.000 2.014 211 Q HA -0.127 4.213 4.340 -0.000 0.000 0.207 211 Q C 2.362 178.173 176.000 -0.316 0.000 0.993 211 Q CA 1.557 57.248 55.803 -0.186 0.000 0.850 211 Q CB -0.680 27.977 28.738 -0.135 0.000 0.916 211 Q HN 0.405 nan 8.270 nan 0.000 0.417 212 L N -0.677 120.322 121.223 -0.374 0.000 1.978 212 L HA -0.232 4.108 4.340 -0.000 0.000 0.218 212 L C 2.252 178.814 176.870 -0.514 0.000 1.075 212 L CA 1.442 55.936 54.840 -0.577 0.000 0.767 212 L CB -0.628 41.154 42.059 -0.462 0.000 0.890 212 L HN 0.283 nan 8.230 nan 0.000 0.434 213 F N 0.210 119.959 119.950 -0.334 0.000 2.192 213 F HA -0.223 4.303 4.527 -0.000 0.000 0.301 213 F C 2.643 178.361 175.800 -0.136 0.000 1.079 213 F CA 1.303 59.229 58.000 -0.123 0.000 1.303 213 F CB -0.950 38.036 39.000 -0.025 0.000 1.024 213 F HN 0.077 nan 8.300 nan 0.000 0.494 214 R N -0.430 120.053 120.500 -0.029 0.000 2.193 214 R HA -0.050 4.290 4.340 -0.000 0.000 0.213 214 R C 2.099 178.243 176.300 -0.260 0.000 1.055 214 R CA 0.659 56.718 56.100 -0.068 0.000 0.995 214 R CB -0.062 30.215 30.300 -0.038 0.000 0.893 214 R HN 0.203 nan 8.270 nan 0.000 0.459 215 I N 0.054 120.292 120.570 -0.553 0.000 2.141 215 I HA -0.187 3.983 4.170 -0.000 0.000 0.236 215 I C 1.909 177.982 176.117 -0.074 0.000 1.071 215 I CA 1.340 62.219 61.300 -0.701 0.000 1.345 215 I CB -1.187 36.349 38.000 -0.774 0.000 1.066 215 I HN -0.033 nan 8.210 nan 0.000 0.406 216 F N 1.733 121.706 119.950 0.038 0.000 2.045 216 F HA -0.267 4.260 4.527 -0.000 0.000 0.297 216 F C 2.828 178.671 175.800 0.073 0.000 1.114 216 F CA 1.774 59.851 58.000 0.128 0.000 1.207 216 F CB -1.573 37.479 39.000 0.086 0.000 0.964 216 F HN 0.125 nan 8.300 nan 0.000 0.486 217 R N 0.424 121.063 120.500 0.231 0.000 2.171 217 R HA -0.235 4.105 4.340 -0.000 0.000 0.232 217 R C 1.726 178.108 176.300 0.136 0.000 1.116 217 R CA 2.855 59.033 56.100 0.130 0.000 0.901 217 R CB -0.958 29.396 30.300 0.090 0.000 0.850 217 R HN 0.418 nan 8.270 nan 0.000 0.431 218 T N -1.009 113.645 114.554 0.166 0.000 3.272 218 T HA 0.310 4.660 4.350 -0.000 0.000 0.250 218 T C 0.712 175.551 174.700 0.232 0.000 1.082 218 T CA -0.156 62.057 62.100 0.189 0.000 0.968 218 T CB -0.260 68.731 68.868 0.206 0.000 1.015 218 T HN 0.106 nan 8.240 nan 0.000 0.563 251 V N 1.835 121.720 119.914 -0.049 0.000 2.546 251 V HA -0.129 3.991 4.120 -0.000 0.000 0.254 251 V C 0.911 176.937 176.094 -0.113 0.000 1.076 251 V CA 1.427 63.691 62.300 -0.061 0.000 1.087 251 V CB -0.832 30.960 31.823 -0.051 0.000 0.674 251 V HN 0.158 nan 8.190 nan 0.000 0.470 252 V N -4.532 115.307 119.914 -0.125 0.000 2.719 252 V HA 0.399 4.519 4.120 -0.000 0.000 0.289 252 V C -2.101 173.917 176.094 -0.126 0.000 1.167 252 V CA -1.452 60.751 62.300 -0.163 0.000 0.929 252 V CB 1.307 32.977 31.823 -0.254 0.000 1.050 252 V HN 0.006 nan 8.190 nan 0.000 0.448 253 P HA 0.054 nan 4.420 nan 0.000 0.202 253 P C -1.476 175.786 177.300 -0.063 0.000 1.171 253 P CA 1.816 64.873 63.100 -0.071 0.000 0.925 253 P CB -1.020 30.643 31.700 -0.061 0.000 0.760 254 P HA 0.102 nan 4.420 nan 0.000 0.256 254 P C -0.151 177.131 177.300 -0.029 0.000 1.335 254 P CA 0.108 63.187 63.100 -0.035 0.000 0.808 254 P CB -0.320 31.364 31.700 -0.026 0.000 1.305 255 L N 1.665 122.852 121.223 -0.059 0.000 2.331 255 L HA 0.178 4.518 4.340 -0.000 0.000 0.278 255 L C 0.541 177.399 176.870 -0.020 0.000 1.106 255 L CA -0.580 54.225 54.840 -0.057 0.000 0.824 255 L CB 0.041 41.999 42.059 -0.167 0.000 1.142 255 L HN -0.044 nan 8.230 nan 0.000 0.443 256 D N 1.722 122.144 120.400 0.037 0.000 2.312 256 D HA -0.071 4.569 4.640 -0.000 0.000 0.244 256 D C 0.887 177.208 176.300 0.036 0.000 1.328 256 D CA 0.330 54.362 54.000 0.054 0.000 0.965 256 D CB 0.302 41.164 40.800 0.105 0.000 1.140 256 D HN 0.688 nan 8.370 nan 0.000 0.523 257 E N -0.719 119.510 120.200 0.049 0.000 2.047 257 E HA -0.259 4.091 4.350 -0.000 0.000 0.191 257 E C 1.276 177.916 176.600 0.067 0.000 0.987 257 E CA 1.106 57.532 56.400 0.043 0.000 0.799 257 E CB -0.068 29.658 29.700 0.044 0.000 0.752 257 E HN 0.433 nan 8.360 nan 0.000 0.449 258 D N -0.009 120.469 120.400 0.129 0.000 2.116 258 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 258 D C 1.827 178.183 176.300 0.092 0.000 0.998 258 D CA 1.463 55.591 54.000 0.213 0.000 0.836 258 D CB -0.814 40.198 40.800 0.353 0.000 0.951 258 D HN 0.396 nan 8.370 nan 0.000 0.449 259 G N 0.705 109.476 108.800 -0.049 0.000 2.529 259 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.219 259 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.219 259 G C 1.743 176.511 174.900 -0.220 0.000 1.177 259 G CA 1.020 45.906 45.100 -0.356 0.000 0.773 259 G HN 0.269 nan 8.290 nan 0.000 0.573 260 R N 0.012 120.432 120.500 -0.133 0.000 2.091 260 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 260 R C 2.978 179.252 176.300 -0.044 0.000 1.136 260 R CA 1.448 57.487 56.100 -0.100 0.000 0.959 260 R CB -0.498 29.767 30.300 -0.059 0.000 0.856 260 R HN 0.440 nan 8.270 nan 0.000 0.437 261 S N 0.742 116.447 115.700 0.009 0.000 2.370 261 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 261 S C 1.834 176.440 174.600 0.010 0.000 1.033 261 S CA 1.323 59.569 58.200 0.076 0.000 1.011 261 S CB -0.135 63.188 63.200 0.204 0.000 0.852 261 S HN 0.260 nan 8.310 nan 0.000 0.457 262 L N 1.447 122.558 121.223 -0.187 0.000 2.049 262 L HA 0.239 4.579 4.340 -0.000 0.000 0.203 262 L C 2.198 179.010 176.870 -0.097 0.000 1.074 262 L CA 1.921 56.529 54.840 -0.386 0.000 0.749 262 L CB -1.255 40.330 42.059 -0.790 0.000 0.907 262 L HN 0.467 nan 8.230 nan 0.000 0.439 263 L N -0.133 121.099 121.223 0.014 0.000 2.051 263 L HA -0.244 4.096 4.340 -0.000 0.000 0.214 263 L C 2.532 179.401 176.870 -0.002 0.000 1.076 263 L CA 2.464 57.332 54.840 0.047 0.000 0.758 263 L CB -0.783 41.182 42.059 -0.156 0.000 0.890 263 L HN 0.582 nan 8.230 nan 0.000 0.433 264 S N -1.740 113.968 115.700 0.012 0.000 2.406 264 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 264 S C 1.901 176.595 174.600 0.157 0.000 1.020 264 S CA 0.952 59.202 58.200 0.084 0.000 0.965 264 S CB -0.566 62.689 63.200 0.092 0.000 0.798 264 S HN 0.667 nan 8.310 nan 0.000 0.488 265 Q N 0.451 120.313 119.800 0.103 0.000 2.123 265 Q HA 0.130 4.470 4.340 -0.000 0.000 0.199 265 Q C 2.189 178.270 176.000 0.135 0.000 0.966 265 Q CA 1.278 57.144 55.803 0.106 0.000 0.845 265 Q CB -0.291 28.488 28.738 0.069 0.000 0.907 265 Q HN 0.590 nan 8.270 nan 0.000 0.439 266 M N -0.133 119.525 119.600 0.096 0.000 2.319 266 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 266 M C 1.038 177.396 176.300 0.097 0.000 1.068 266 M CA 1.041 56.402 55.300 0.101 0.000 1.118 266 M CB 0.319 32.955 32.600 0.061 0.000 1.395 266 M HN 0.111 nan 8.290 nan 0.000 0.435 267 L N -0.705 120.550 121.223 0.053 0.000 2.984 267 L HA 0.151 4.491 4.340 -0.000 0.000 0.246 267 L C 0.396 177.469 176.870 0.339 0.000 1.268 267 L CA -0.385 54.412 54.840 -0.072 0.000 1.054 267 L CB -0.404 41.477 42.059 -0.297 0.000 1.393 267 L HN 0.200 nan 8.230 nan 0.000 0.532 268 H N -0.869 118.400 119.070 0.331 0.000 2.732 268 H HA -0.022 4.534 4.556 -0.000 0.000 0.351 268 H C 0.469 176.095 175.328 0.497 0.000 1.090 268 H CA 0.506 56.786 56.048 0.387 0.000 1.431 268 H CB 1.021 30.943 29.762 0.268 0.000 1.447 268 H HN 0.182 nan 8.280 nan 0.000 0.582 269 Y N 1.039 121.335 120.300 -0.008 0.000 2.181 269 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 269 Y C 1.464 177.420 175.900 0.093 0.000 1.146 269 Y CA 0.893 59.028 58.100 0.058 0.000 1.164 269 Y CB 0.272 38.720 38.460 -0.020 0.000 0.982 269 Y HN 0.589 nan 8.280 nan 0.000 0.515 270 D N 0.706 121.292 120.400 0.311 0.000 2.317 270 D HA 0.025 4.665 4.640 -0.000 0.000 0.252 270 D C -1.794 174.686 176.300 0.300 0.000 1.174 270 D CA -2.079 52.096 54.000 0.292 0.000 0.866 270 D CB 1.373 42.360 40.800 0.311 0.000 1.127 270 D HN 0.016 nan 8.370 nan 0.000 0.467 271 P HA -0.193 nan 4.420 nan 0.000 0.216 271 P C 0.770 178.165 177.300 0.158 0.000 1.154 271 P CA 1.182 64.383 63.100 0.169 0.000 0.865 271 P CB 0.450 32.222 31.700 0.120 0.000 0.789 272 N N 0.200 118.984 118.700 0.141 0.000 2.106 272 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 272 N C 1.586 177.157 175.510 0.103 0.000 1.029 272 N CA 1.168 54.282 53.050 0.107 0.000 0.848 272 N CB -0.728 37.814 38.487 0.091 0.000 1.007 272 N HN 0.280 nan 8.380 nan 0.000 0.423 273 K N 0.579 121.055 120.400 0.127 0.000 2.442 273 K HA -0.008 4.312 4.320 -0.000 0.000 0.198 273 K C 0.732 177.312 176.600 -0.034 0.000 1.042 273 K CA 0.044 56.345 56.287 0.023 0.000 0.958 273 K CB 0.174 32.676 32.500 0.003 0.000 0.766 273 K HN 0.161 nan 8.250 nan 0.000 0.474 274 R N 1.728 122.319 120.500 0.150 0.000 2.590 274 R HA 0.127 4.467 4.340 -0.000 0.000 0.274 274 R C 0.169 176.546 176.300 0.128 0.000 1.061 274 R CA -0.141 56.076 56.100 0.194 0.000 1.081 274 R CB 0.387 30.858 30.300 0.284 0.000 0.984 274 R HN 0.047 nan 8.270 nan 0.000 0.448 275 I N 2.187 122.832 120.570 0.124 0.000 2.938 275 I HA -0.045 4.125 4.170 -0.000 0.000 0.285 275 I C 0.177 176.375 176.117 0.135 0.000 1.182 275 I CA 0.492 61.861 61.300 0.115 0.000 1.388 275 I CB 0.856 38.926 38.000 0.116 0.000 1.390 275 I HN 0.779 nan 8.210 nan 0.000 0.600 276 S N 5.124 120.903 115.700 0.132 0.000 2.654 276 S HA 0.531 5.001 4.470 -0.000 0.000 0.283 276 S C 0.819 175.515 174.600 0.161 0.000 1.180 276 S CA -0.211 58.081 58.200 0.153 0.000 1.021 276 S CB 1.722 65.004 63.200 0.136 0.000 1.018 276 S HN 0.808 nan 8.310 nan 0.000 0.532 277 A N 1.929 124.860 122.820 0.186 0.000 1.940 277 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 277 A C 2.170 179.818 177.584 0.107 0.000 1.176 277 A CA 1.612 53.725 52.037 0.127 0.000 0.631 277 A CB -0.847 18.198 19.000 0.074 0.000 0.814 277 A HN 0.915 nan 8.150 nan 0.000 0.446 278 K N -0.453 120.022 120.400 0.126 0.000 2.009 278 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 278 K C 2.297 178.970 176.600 0.122 0.000 1.049 278 K CA 1.294 57.648 56.287 0.111 0.000 0.929 278 K CB -0.330 32.239 32.500 0.116 0.000 0.714 278 K HN 0.415 nan 8.250 nan 0.000 0.440 279 A N 1.087 123.987 122.820 0.134 0.000 1.877 279 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 279 A C 2.296 179.999 177.584 0.200 0.000 1.186 279 A CA 1.997 54.124 52.037 0.150 0.000 0.620 279 A CB -0.831 18.251 19.000 0.137 0.000 0.822 279 A HN 0.455 nan 8.150 nan 0.000 0.443 280 A N -0.593 122.349 122.820 0.203 0.000 2.084 280 A HA -0.065 4.255 4.320 -0.000 0.000 0.221 280 A C 2.072 179.873 177.584 0.362 0.000 1.161 280 A CA 1.515 53.713 52.037 0.269 0.000 0.653 280 A CB -0.616 18.504 19.000 0.200 0.000 0.802 280 A HN 0.497 nan 8.150 nan 0.000 0.457 281 L N -1.199 120.165 121.223 0.236 0.000 2.141 281 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 281 L C 2.171 179.229 176.870 0.314 0.000 1.094 281 L CA 0.941 55.915 54.840 0.225 0.000 0.763 281 L CB -0.207 41.916 42.059 0.108 0.000 0.908 281 L HN 0.374 nan 8.230 nan 0.000 0.437 282 A N -1.580 121.399 122.820 0.265 0.000 3.105 282 A HA 0.074 4.394 4.320 -0.000 0.000 0.272 282 A C -0.070 177.667 177.584 0.256 0.000 1.466 282 A CA -0.185 51.986 52.037 0.223 0.000 1.101 282 A CB -0.897 18.193 19.000 0.150 0.000 1.065 282 A HN 0.244 nan 8.150 nan 0.000 0.643 283 H N 1.023 120.270 119.070 0.296 0.000 2.459 283 H HA 0.258 4.814 4.556 -0.000 0.000 0.332 283 H C -1.856 173.605 175.328 0.221 0.000 1.094 283 H CA -1.695 54.508 56.048 0.258 0.000 1.224 283 H CB 2.067 32.002 29.762 0.288 0.000 1.449 283 H HN 0.123 nan 8.280 nan 0.000 0.484 284 P HA -0.242 nan 4.420 nan 0.000 0.218 284 P C 1.455 178.801 177.300 0.076 0.000 1.147 284 P CA 1.020 64.090 63.100 -0.049 0.000 0.827 284 P CB -0.167 31.436 31.700 -0.161 0.000 0.778 285 F N -0.383 119.628 119.950 0.103 0.000 2.250 285 F HA -0.144 4.383 4.527 0.000 0.000 0.301 285 F C 1.641 177.262 175.800 -0.299 0.000 1.077 285 F CA 1.365 59.301 58.000 -0.106 0.000 1.348 285 F CB -0.612 38.238 39.000 -0.250 0.000 1.040 285 F HN -0.233 nan 8.300 nan 0.000 0.509 286 F N 0.545 120.426 119.950 -0.114 0.000 2.749 286 F HA 0.064 4.591 4.527 -0.000 0.000 0.300 286 F C 2.369 177.945 175.800 -0.373 0.000 1.103 286 F CA 0.428 58.195 58.000 -0.388 0.000 1.342 286 F CB -0.874 37.877 39.000 -0.414 0.000 1.098 286 F HN 0.118 nan 8.300 nan 0.000 0.586 287 Q N 0.882 120.632 119.800 -0.083 0.000 2.197 287 Q HA -0.250 4.090 4.340 -0.000 0.000 0.207 287 Q C 0.683 176.614 176.000 -0.115 0.000 0.984 287 Q CA 2.202 57.959 55.803 -0.077 0.000 0.869 287 Q CB -0.856 27.855 28.738 -0.044 0.000 0.906 287 Q HN 0.475 nan 8.270 nan 0.000 0.426 288 D N 0.392 120.698 120.400 -0.158 0.000 2.328 288 D HA 0.069 4.709 4.640 -0.000 0.000 0.221 288 D C 0.421 176.620 176.300 -0.169 0.000 1.072 288 D CA -0.333 53.579 54.000 -0.146 0.000 0.850 288 D CB 0.208 40.928 40.800 -0.133 0.000 0.922 288 D HN 0.113 nan 8.370 nan 0.000 0.516 289 V N 0.694 120.475 119.914 -0.221 0.000 2.720 289 V HA 0.123 4.243 4.120 -0.000 0.000 0.307 289 V C 0.134 176.147 176.094 -0.134 0.000 1.071 289 V CA 0.766 62.934 62.300 -0.220 0.000 1.199 289 V CB 0.730 32.317 31.823 -0.394 0.000 0.900 289 V HN 0.436 nan 8.190 nan 0.000 0.494 290 T N 6.168 120.671 114.554 -0.084 0.000 2.858 290 T HA 0.425 4.775 4.350 -0.000 0.000 0.285 290 T C -0.555 174.140 174.700 -0.010 0.000 1.052 290 T CA -0.779 61.295 62.100 -0.042 0.000 1.009 290 T CB 1.411 70.252 68.868 -0.045 0.000 1.241 290 T HN 0.658 nan 8.240 nan 0.000 0.542 291 K N 2.249 122.648 120.400 -0.002 0.000 2.499 291 K HA 0.383 4.703 4.320 -0.000 0.000 0.215 291 K C -2.572 174.012 176.600 -0.026 0.000 1.041 291 K CA -1.733 54.558 56.287 0.006 0.000 1.031 291 K CB 0.275 32.793 32.500 0.030 0.000 1.479 291 K HN 0.274 nan 8.250 nan 0.000 0.518 292 P HA 0.104 nan 4.420 nan 0.000 0.276 292 P C -0.719 176.520 177.300 -0.102 0.000 1.244 292 P CA -0.645 62.411 63.100 -0.073 0.000 0.801 292 P CB 0.990 32.642 31.700 -0.081 0.000 1.006 293 V N 3.591 123.432 119.914 -0.122 0.000 2.509 293 V HA 0.331 4.451 4.120 -0.000 0.000 0.284 293 V C -1.625 174.282 176.094 -0.312 0.000 1.047 293 V CA -1.144 61.050 62.300 -0.177 0.000 0.952 293 V CB 0.810 32.536 31.823 -0.162 0.000 0.988 293 V HN 0.691 nan 8.190 nan 0.000 0.469 294 P HA 0.408 nan 4.420 nan 0.000 0.287 294 P C -1.161 175.842 177.300 -0.496 0.000 1.296 294 P CA -0.603 62.300 63.100 -0.328 0.000 0.811 294 P CB 0.917 32.470 31.700 -0.244 0.000 1.211 295 H N 0.095 119.240 119.070 0.125 0.000 2.725 295 H HA 0.399 4.955 4.556 -0.000 0.000 0.283 295 H C 0.039 175.456 175.328 0.149 0.000 1.110 295 H CA -0.328 55.783 56.048 0.106 0.000 1.289 295 H CB 0.366 30.192 29.762 0.106 0.000 1.400 295 H HN 0.196 nan 8.280 nan 0.000 0.493 296 L N 0.000 121.292 121.223 0.115 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 54.914 54.840 0.124 0.000 0.813 296 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502