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 2pvk_1_A DATA FIRST_RESID 6 DATA SEQUENCE MSKARVYADV NVLRPKEYWD YEALTVQWGE QDDYEVVRKV GRGKYSEVFE DATA SEQUENCE GINVNNNEKC IIKILKPVKK KKIKREIKIL QNLXGGPNIV KLLDIVRDQH DATA SEQUENCE SKTPSLIFEY VNNTDFKVLY PTLTDYDIRY YIYELLKALD YCHSQGIMHR DATA SEQUENCE DVKPHNVMID HELRKLRLID WGLAEFYHPG KEYNVRVASR YFKGPELLVD DATA SEQUENCE LQDYDYSLDM WSLGCMFAGM IFRKEPFFYG HDNHDQLVKI AKVLGTDGLN DATA SEQUENCE AYLNKYRIEL DPQLEALVGR HSRKPWLKFM NADNQHLVSP EAIDFLDKLL DATA SEQUENCE RYDHQERLTA LEAMTHPYFQ QVRAAENS 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.429 176.300 0.215 0.000 1.140 6 M CA 0.000 55.379 55.300 0.132 0.000 0.988 6 M CB 0.000 32.647 32.600 0.079 0.000 1.302 7 S N 1.968 117.803 115.700 0.225 0.000 2.541 7 S HA 0.909 5.413 4.470 0.057 0.000 0.280 7 S C -1.465 173.282 174.600 0.245 0.000 1.112 7 S CA -0.598 57.784 58.200 0.304 0.000 0.925 7 S CB 2.012 65.461 63.200 0.415 0.000 1.067 7 S HN 0.739 nan 8.310 nan 0.000 0.479 8 K N 1.886 122.434 120.400 0.247 0.000 2.508 8 K HA 0.830 5.184 4.320 0.057 0.000 0.260 8 K C -0.617 176.098 176.600 0.191 0.000 0.949 8 K CA -1.040 55.400 56.287 0.255 0.000 0.834 8 K CB 1.564 34.194 32.500 0.216 0.000 1.365 8 K HN 0.608 nan 8.250 nan 0.000 0.437 9 A N 1.785 124.666 122.820 0.102 0.000 2.483 9 A HA 0.161 4.515 4.320 0.057 0.000 0.238 9 A C 0.431 178.055 177.584 0.066 0.000 1.070 9 A CA -0.313 51.699 52.037 -0.042 0.000 0.770 9 A CB 0.083 18.857 19.000 -0.378 0.000 1.008 9 A HN 0.869 nan 8.150 nan 0.000 0.497 10 R N 0.127 120.659 120.500 0.053 0.000 2.275 10 R HA 0.145 4.519 4.340 0.057 0.000 0.199 10 R C 0.122 176.414 176.300 -0.013 0.000 0.989 10 R CA 0.983 57.104 56.100 0.034 0.000 1.016 10 R CB -0.214 30.102 30.300 0.027 0.000 0.918 10 R HN 0.703 nan 8.270 nan 0.000 0.473 11 V N -5.201 114.691 119.914 -0.036 0.000 3.114 11 V HA 0.308 4.462 4.120 0.057 0.000 0.308 11 V C -0.621 175.453 176.094 -0.034 0.000 1.168 11 V CA -1.399 60.777 62.300 -0.207 0.000 1.015 11 V CB 1.352 32.850 31.823 -0.543 0.000 1.050 11 V HN 0.317 nan 8.190 nan 0.000 0.433 12 Y N -0.123 120.217 120.300 0.066 0.000 3.875 12 Y HA -0.298 4.286 4.550 0.057 0.000 0.216 12 Y C 1.751 177.832 175.900 0.302 0.000 1.148 12 Y CA 0.871 59.028 58.100 0.096 0.000 1.629 12 Y CB -2.186 36.196 38.460 -0.131 0.000 1.506 12 Y HN 1.068 nan 8.280 nan 0.000 0.629 13 A N 0.410 123.460 122.820 0.384 0.000 1.933 13 A HA -0.173 4.181 4.320 0.057 0.000 0.218 13 A C 1.894 179.706 177.584 0.380 0.000 1.175 13 A CA 1.799 54.111 52.037 0.459 0.000 0.628 13 A CB -0.347 18.845 19.000 0.320 0.000 0.814 13 A HN 0.516 nan 8.150 nan 0.000 0.444 14 D N -0.642 119.909 120.400 0.253 0.000 2.342 14 D HA 0.127 4.801 4.640 0.057 0.000 0.221 14 D C 1.173 177.562 176.300 0.147 0.000 1.101 14 D CA 0.382 54.481 54.000 0.166 0.000 0.837 14 D CB -0.574 40.296 40.800 0.117 0.000 0.938 14 D HN 0.153 nan 8.370 nan 0.000 0.508 15 V N 1.042 121.072 119.914 0.195 0.000 2.287 15 V HA -0.262 3.893 4.120 0.057 0.000 0.248 15 V C 1.939 178.092 176.094 0.098 0.000 1.053 15 V CA 1.787 64.160 62.300 0.123 0.000 1.027 15 V CB -0.551 31.345 31.823 0.121 0.000 0.646 15 V HN 0.343 nan 8.190 nan 0.000 0.447 16 N N -0.421 118.351 118.700 0.120 0.000 2.467 16 N HA 0.004 4.778 4.740 0.057 0.000 0.184 16 N C 1.543 177.043 175.510 -0.017 0.000 1.106 16 N CA 0.582 53.683 53.050 0.085 0.000 0.892 16 N CB 0.544 38.980 38.487 -0.085 0.000 0.969 16 N HN 0.366 nan 8.380 nan 0.000 0.454 17 V N 0.956 120.883 119.914 0.022 0.000 2.407 17 V HA -0.037 4.117 4.120 0.057 0.000 0.245 17 V C 2.177 178.316 176.094 0.075 0.000 1.041 17 V CA 0.994 63.302 62.300 0.013 0.000 1.040 17 V CB -0.145 31.693 31.823 0.025 0.000 0.671 17 V HN 0.200 nan 8.190 nan 0.000 0.455 18 L N -0.846 120.428 121.223 0.084 0.000 2.341 18 L HA 0.062 4.436 4.340 0.057 0.000 0.214 18 L C 1.289 178.223 176.870 0.107 0.000 1.115 18 L CA 0.580 55.470 54.840 0.083 0.000 0.820 18 L CB -0.194 41.900 42.059 0.057 0.000 0.944 18 L HN 0.213 nan 8.230 nan 0.000 0.452 19 R N 0.284 120.875 120.500 0.151 0.000 2.500 19 R HA 0.290 4.665 4.340 0.057 0.000 0.275 19 R C -2.191 174.305 176.300 0.328 0.000 1.051 19 R CA -1.890 54.312 56.100 0.170 0.000 1.088 19 R CB 0.056 30.392 30.300 0.060 0.000 1.063 19 R HN -0.158 nan 8.270 nan 0.000 0.511 20 P HA -0.054 nan 4.420 nan 0.000 0.270 20 P C 0.095 177.330 177.300 -0.109 0.000 1.223 20 P CA -0.090 63.065 63.100 0.092 0.000 0.785 20 P CB 0.551 32.263 31.700 0.020 0.000 0.923 21 K N 1.288 121.487 120.400 -0.336 0.000 2.152 21 K HA -0.237 4.117 4.320 0.057 0.000 0.206 21 K C 1.140 177.152 176.600 -0.979 0.000 1.048 21 K CA 1.728 57.327 56.287 -1.146 0.000 0.933 21 K CB -0.489 31.586 32.500 -0.708 0.000 0.721 21 K HN 0.197 nan 8.250 nan 0.000 0.447 22 E N 0.340 120.269 120.200 -0.452 0.000 2.219 22 E HA -0.209 4.175 4.350 0.057 0.000 0.198 22 E C 1.672 178.130 176.600 -0.237 0.000 0.998 22 E CA 1.405 57.634 56.400 -0.285 0.000 0.818 22 E CB -0.323 29.299 29.700 -0.130 0.000 0.741 22 E HN 0.527 nan 8.360 nan 0.000 0.477 23 Y N -0.349 119.754 120.300 -0.328 0.000 2.206 23 Y HA -0.133 4.451 4.550 0.057 0.000 0.292 23 Y C 1.686 177.494 175.900 -0.152 0.000 1.123 23 Y CA 1.666 59.698 58.100 -0.114 0.000 1.142 23 Y CB 0.023 38.528 38.460 0.075 0.000 1.006 23 Y HN 0.225 nan 8.280 nan 0.000 0.518 24 W N -1.075 120.112 121.300 -0.189 0.000 3.058 24 W HA 0.241 4.935 4.660 0.056 0.000 0.306 24 W C -0.061 176.098 176.519 -0.600 0.000 1.188 24 W CA 0.248 57.108 57.345 -0.808 0.000 1.651 24 W CB -0.623 28.600 29.460 -0.395 0.000 1.051 24 W HN 0.068 nan 8.180 nan 0.000 0.592 25 D N 2.339 122.279 120.400 -0.766 0.000 2.608 25 D HA -0.035 4.639 4.640 0.057 0.000 0.224 25 D C 1.318 177.397 176.300 -0.369 0.000 1.123 25 D CA -0.450 53.204 54.000 -0.576 0.000 1.030 25 D CB -0.634 39.724 40.800 -0.738 0.000 1.093 25 D HN 0.256 nan 8.370 nan 0.000 0.497 26 Y N 0.231 120.400 120.300 -0.217 0.000 2.333 26 Y HA 0.005 4.589 4.550 0.056 0.000 0.290 26 Y C 1.461 177.324 175.900 -0.062 0.000 1.144 26 Y CA 0.809 58.846 58.100 -0.104 0.000 1.228 26 Y CB -0.519 37.959 38.460 0.031 0.000 0.985 26 Y HN 0.169 nan 8.280 nan 0.000 0.542 27 E N 0.679 120.691 120.200 -0.314 0.000 2.409 27 E HA -0.033 4.351 4.350 0.057 0.000 0.198 27 E C 2.012 178.558 176.600 -0.090 0.000 1.024 27 E CA 0.580 56.899 56.400 -0.134 0.000 0.861 27 E CB -0.070 29.488 29.700 -0.237 0.000 0.788 27 E HN 0.684 nan 8.360 nan 0.000 0.521 28 A N 0.881 123.623 122.820 -0.130 0.000 2.178 28 A HA 0.045 4.399 4.320 0.057 0.000 0.211 28 A C 0.997 178.534 177.584 -0.078 0.000 1.157 28 A CA -0.253 51.717 52.037 -0.112 0.000 0.780 28 A CB -0.068 18.836 19.000 -0.160 0.000 0.828 28 A HN 0.191 nan 8.150 nan 0.000 0.476 29 L N 1.126 122.316 121.223 -0.055 0.000 2.540 29 L HA 0.186 4.560 4.340 0.057 0.000 0.276 29 L C -0.322 176.516 176.870 -0.054 0.000 1.212 29 L CA 1.164 55.974 54.840 -0.049 0.000 0.893 29 L CB 0.348 42.396 42.059 -0.018 0.000 1.138 29 L HN 0.084 nan 8.230 nan 0.000 0.491 30 T N 5.333 119.844 114.554 -0.071 0.000 2.821 30 T HA 0.355 4.739 4.350 0.057 0.000 0.307 30 T C -0.252 174.364 174.700 -0.140 0.000 1.034 30 T CA -0.448 61.607 62.100 -0.074 0.000 0.953 30 T CB 0.629 69.467 68.868 -0.050 0.000 0.968 30 T HN 0.427 nan 8.240 nan 0.000 0.462 31 V N 5.191 124.974 119.914 -0.219 0.000 2.599 31 V HA 0.073 4.227 4.120 0.057 0.000 0.300 31 V C 0.357 176.144 176.094 -0.512 0.000 1.034 31 V CA -0.055 61.972 62.300 -0.455 0.000 1.115 31 V CB 0.411 31.764 31.823 -0.784 0.000 0.934 31 V HN 0.702 nan 8.190 nan 0.000 0.485 32 Q N 4.214 123.755 119.800 -0.431 0.000 2.372 32 Q HA 0.293 4.667 4.340 0.057 0.000 0.259 32 Q C -0.832 175.006 176.000 -0.271 0.000 0.993 32 Q CA -0.179 55.472 55.803 -0.252 0.000 0.854 32 Q CB 1.279 29.947 28.738 -0.118 0.000 1.231 32 Q HN 0.719 nan 8.270 nan 0.000 0.462 33 W N 1.401 122.707 121.300 0.010 0.000 2.261 33 W HA 0.513 5.207 4.660 0.058 0.000 0.323 33 W C 1.151 177.686 176.519 0.026 0.000 1.243 33 W CA -0.384 56.971 57.345 0.016 0.000 1.210 33 W CB 0.686 30.157 29.460 0.020 0.000 1.149 33 W HN 0.661 nan 8.180 nan 0.000 0.562 34 G N 0.788 109.755 108.800 0.278 0.000 2.574 34 G HA2 0.359 4.353 3.960 0.057 0.000 0.248 34 G HA3 0.359 4.353 3.960 0.057 0.000 0.248 34 G C -1.134 173.885 174.900 0.198 0.000 1.422 34 G CA -0.501 44.721 45.100 0.203 0.000 1.051 34 G HN 0.362 nan 8.290 nan 0.000 0.560 35 E N -0.894 119.403 120.200 0.162 0.000 2.114 35 E HA 0.232 4.616 4.350 0.057 0.000 0.266 35 E C 1.060 177.734 176.600 0.122 0.000 0.896 35 E CA -0.420 56.040 56.400 0.100 0.000 0.750 35 E CB 1.481 31.197 29.700 0.028 0.000 1.121 35 E HN 0.490 nan 8.360 nan 0.000 0.413 36 Q N 3.244 123.115 119.800 0.119 0.000 2.152 36 Q HA -0.213 4.162 4.340 0.057 0.000 0.206 36 Q C 0.363 176.414 176.000 0.086 0.000 0.985 36 Q CA 2.012 57.897 55.803 0.136 0.000 0.863 36 Q CB 0.192 28.971 28.738 0.068 0.000 0.904 36 Q HN 0.617 nan 8.270 nan 0.000 0.422 37 D N 0.474 120.881 120.400 0.012 0.000 2.384 37 D HA -0.120 4.554 4.640 0.057 0.000 0.222 37 D C 0.832 177.067 176.300 -0.108 0.000 0.976 37 D CA 0.651 54.631 54.000 -0.034 0.000 0.915 37 D CB -0.088 40.689 40.800 -0.039 0.000 0.896 37 D HN 0.342 nan 8.370 nan 0.000 0.523 38 D N -0.626 119.643 120.400 -0.219 0.000 2.269 38 D HA -0.079 4.595 4.640 0.057 0.000 0.208 38 D C -0.046 175.827 176.300 -0.712 0.000 0.963 38 D CA 0.650 54.328 54.000 -0.537 0.000 0.864 38 D CB 0.224 40.506 40.800 -0.863 0.000 0.936 38 D HN 0.315 nan 8.370 nan 0.000 0.505 39 Y N 0.444 120.747 120.300 0.006 0.000 2.376 39 Y HA 0.442 5.026 4.550 0.057 0.000 0.340 39 Y C 0.176 176.071 175.900 -0.008 0.000 0.965 39 Y CA -0.891 57.214 58.100 0.008 0.000 1.078 39 Y CB 1.578 40.051 38.460 0.022 0.000 1.193 39 Y HN -0.342 nan 8.280 nan 0.000 0.452 40 E N 1.709 121.979 120.200 0.116 0.000 2.238 40 E HA 0.525 4.909 4.350 0.057 0.000 0.267 40 E C -1.128 175.499 176.600 0.046 0.000 0.887 40 E CA -1.095 55.333 56.400 0.047 0.000 0.769 40 E CB 2.664 32.372 29.700 0.013 0.000 1.187 40 E HN 0.328 nan 8.360 nan 0.000 0.416 41 V N 3.073 122.980 119.914 -0.012 0.000 2.655 41 V HA -0.029 4.125 4.120 0.057 0.000 0.300 41 V C 0.766 176.885 176.094 0.042 0.000 1.044 41 V CA 0.354 62.646 62.300 -0.014 0.000 1.095 41 V CB 1.267 32.973 31.823 -0.195 0.000 0.952 41 V HN 0.633 nan 8.190 nan 0.000 0.485 42 V N 4.537 124.510 119.914 0.100 0.000 3.307 42 V HA 0.282 4.436 4.120 0.057 0.000 0.244 42 V C 0.396 176.561 176.094 0.118 0.000 1.196 42 V CA 0.720 63.070 62.300 0.083 0.000 1.132 42 V CB 0.145 32.001 31.823 0.055 0.000 0.875 42 V HN 1.058 nan 8.190 nan 0.000 0.468 43 R N -0.071 120.549 120.500 0.200 0.000 3.197 43 R HA 0.308 4.682 4.340 0.057 0.000 0.261 43 R C -1.085 175.388 176.300 0.288 0.000 1.015 43 R CA -0.767 55.462 56.100 0.215 0.000 0.949 43 R CB 1.005 31.384 30.300 0.131 0.000 1.256 43 R HN -0.002 nan 8.270 nan 0.000 0.514 44 K N 1.632 122.160 120.400 0.215 0.000 2.249 44 K HA 0.274 4.628 4.320 0.057 0.000 0.280 44 K C 0.408 176.964 176.600 -0.074 0.000 1.033 44 K CA -0.080 56.148 56.287 -0.098 0.000 0.946 44 K CB 1.384 33.758 32.500 -0.211 0.000 1.005 44 K HN 0.572 nan 8.250 nan 0.000 0.469 45 V N 0.045 119.883 119.914 -0.127 0.000 3.502 45 V HA 0.468 4.622 4.120 0.057 0.000 0.288 45 V C 0.424 176.476 176.094 -0.071 0.000 1.461 45 V CA 0.340 62.614 62.300 -0.042 0.000 1.029 45 V CB 0.239 32.082 31.823 0.033 0.000 0.843 45 V HN 0.807 nan 8.190 nan 0.000 0.438 46 G N 0.805 109.517 108.800 -0.147 0.000 2.506 46 G HA2 0.703 4.697 3.960 0.057 0.000 0.292 46 G HA3 0.703 4.697 3.960 0.057 0.000 0.292 46 G C -1.730 173.076 174.900 -0.156 0.000 1.425 46 G CA -0.501 44.535 45.100 -0.108 0.000 0.788 46 G HN 0.672 nan 8.290 nan 0.000 0.490 47 R N -1.244 119.198 120.500 -0.098 0.000 2.710 47 R HA 0.925 5.299 4.340 0.057 0.000 0.270 47 R C -0.101 176.156 176.300 -0.071 0.000 1.021 47 R CA -0.363 55.684 56.100 -0.089 0.000 0.889 47 R CB 1.174 31.426 30.300 -0.081 0.000 1.243 47 R HN 1.836 nan 8.270 nan 0.000 0.464 48 G N -0.053 108.708 108.800 -0.065 0.000 2.600 48 G HA2 0.311 4.305 3.960 0.057 0.000 0.293 48 G HA3 0.311 4.305 3.960 0.057 0.000 0.293 48 G C -0.626 174.194 174.900 -0.134 0.000 1.408 48 G CA -0.576 44.464 45.100 -0.100 0.000 0.782 48 G HN 0.675 nan 8.290 nan 0.000 0.482 49 K N -1.418 118.818 120.400 -0.272 0.000 2.209 49 K HA -0.069 4.285 4.320 0.057 0.000 0.204 49 K C 0.925 177.306 176.600 -0.365 0.000 1.048 49 K CA 1.701 57.752 56.287 -0.393 0.000 0.940 49 K CB -0.176 31.938 32.500 -0.644 0.000 0.729 49 K HN 0.409 nan 8.250 nan 0.000 0.451 50 Y N 1.131 121.437 120.300 0.010 0.000 2.458 50 Y HA 0.204 4.788 4.550 0.056 0.000 0.254 50 Y C 0.656 176.585 175.900 0.048 0.000 1.120 50 Y CA -0.170 57.947 58.100 0.029 0.000 1.282 50 Y CB 0.743 39.219 38.460 0.026 0.000 1.109 50 Y HN 0.256 nan 8.280 nan 0.000 0.526 51 S N -1.484 114.306 115.700 0.150 0.000 2.627 51 S HA 0.411 4.915 4.470 0.057 0.000 0.268 51 S C -1.517 173.130 174.600 0.078 0.000 1.130 51 S CA -1.221 57.062 58.200 0.138 0.000 0.819 51 S CB 2.171 65.474 63.200 0.172 0.000 1.100 51 S HN 0.002 nan 8.310 nan 0.000 0.465 52 E N 0.669 120.933 120.200 0.107 0.000 2.171 52 E HA 0.597 4.981 4.350 0.057 0.000 0.271 52 E C -1.071 175.499 176.600 -0.049 0.000 0.916 52 E CA -0.775 55.623 56.400 -0.002 0.000 0.774 52 E CB 2.149 31.940 29.700 0.153 0.000 1.128 52 E HN 0.524 nan 8.360 nan 0.000 0.403 53 V N 3.787 123.518 119.914 -0.306 0.000 2.417 53 V HA 0.478 4.632 4.120 0.057 0.000 0.291 53 V C -0.698 175.140 176.094 -0.427 0.000 1.024 53 V CA -0.699 61.498 62.300 -0.171 0.000 0.861 53 V CB 0.436 32.227 31.823 -0.054 0.000 0.985 53 V HN 0.465 nan 8.190 nan 0.000 0.436 54 F N 1.273 121.290 119.950 0.112 0.000 2.551 54 F HA 0.492 5.053 4.527 0.057 0.000 0.316 54 F C 0.275 176.163 175.800 0.147 0.000 1.089 54 F CA -0.892 57.175 58.000 0.113 0.000 0.915 54 F CB 1.680 40.737 39.000 0.095 0.000 1.186 54 F HN 0.503 nan 8.300 nan 0.000 0.456 55 E N 1.218 121.615 120.200 0.328 0.000 2.316 55 E HA 0.551 4.935 4.350 0.057 0.000 0.275 55 E C -0.205 176.531 176.600 0.227 0.000 1.029 55 E CA -0.127 56.452 56.400 0.298 0.000 0.871 55 E CB 0.917 30.765 29.700 0.246 0.000 1.022 55 E HN 0.868 nan 8.360 nan 0.000 0.418 56 G N 2.968 111.877 108.800 0.182 0.000 3.105 56 G HA2 0.624 4.618 3.960 0.057 0.000 0.277 56 G HA3 0.624 4.618 3.960 0.057 0.000 0.277 56 G C -1.226 173.730 174.900 0.092 0.000 1.375 56 G CA -0.740 44.444 45.100 0.141 0.000 0.962 56 G HN 0.550 nan 8.290 nan 0.000 0.541 57 I N -2.340 118.298 120.570 0.113 0.000 2.752 57 I HA 0.465 4.669 4.170 0.057 0.000 0.295 57 I C -1.073 175.126 176.117 0.135 0.000 1.219 57 I CA -1.616 59.738 61.300 0.090 0.000 1.030 57 I CB 2.037 40.053 38.000 0.026 0.000 1.259 57 I HN 0.315 nan 8.210 nan 0.000 0.423 58 N N 3.899 122.676 118.700 0.128 0.000 2.406 58 N HA 0.152 4.927 4.740 0.057 0.000 0.251 58 N C 1.161 176.640 175.510 -0.051 0.000 1.069 58 N CA -0.075 52.998 53.050 0.039 0.000 0.947 58 N CB 1.693 40.238 38.487 0.097 0.000 1.111 58 N HN 0.798 nan 8.380 nan 0.000 0.497 59 V N 1.878 121.725 119.914 -0.112 0.000 2.688 59 V HA -0.165 3.989 4.120 0.057 0.000 0.256 59 V C 1.664 177.712 176.094 -0.078 0.000 1.084 59 V CA 1.252 63.502 62.300 -0.083 0.000 1.103 59 V CB -0.430 31.338 31.823 -0.093 0.000 0.688 59 V HN 0.516 nan 8.190 nan 0.000 0.480 60 N N 2.807 121.445 118.700 -0.103 0.000 2.109 60 N HA -0.114 4.660 4.740 0.057 0.000 0.188 60 N C 1.517 177.004 175.510 -0.037 0.000 1.034 60 N CA 2.146 55.153 53.050 -0.072 0.000 0.846 60 N CB -0.416 38.020 38.487 -0.086 0.000 1.010 60 N HN 0.879 nan 8.380 nan 0.000 0.425 61 N N -0.474 118.211 118.700 -0.024 0.000 2.205 61 N HA 0.077 4.851 4.740 0.057 0.000 0.201 61 N C -0.428 175.084 175.510 0.004 0.000 1.128 61 N CA -0.097 52.952 53.050 -0.002 0.000 0.867 61 N CB 0.028 38.523 38.487 0.014 0.000 0.996 61 N HN -0.062 nan 8.380 nan 0.000 0.503 62 N N -0.386 118.313 118.700 -0.002 0.000 2.741 62 N HA -0.195 4.579 4.740 0.057 0.000 0.251 62 N C -1.384 174.132 175.510 0.010 0.000 1.112 62 N CA 0.963 54.013 53.050 0.001 0.000 0.750 62 N CB -1.155 37.330 38.487 -0.003 0.000 1.119 62 N HN 0.612 nan 8.380 nan 0.000 0.561 63 E N 0.431 120.649 120.200 0.029 0.000 2.266 63 E HA 0.249 4.633 4.350 0.057 0.000 0.277 63 E C 0.002 176.629 176.600 0.046 0.000 1.018 63 E CA -0.673 55.752 56.400 0.041 0.000 0.840 63 E CB 1.089 30.828 29.700 0.064 0.000 1.082 63 E HN 0.125 nan 8.360 nan 0.000 0.395 64 K N 1.134 121.536 120.400 0.003 0.000 2.276 64 K HA 0.223 4.578 4.320 0.057 0.000 0.259 64 K C -0.075 176.586 176.600 0.102 0.000 1.001 64 K CA -0.171 56.081 56.287 -0.058 0.000 0.927 64 K CB 0.281 32.572 32.500 -0.348 0.000 0.969 64 K HN 0.653 nan 8.250 nan 0.000 0.490 65 C N -0.833 118.557 119.300 0.149 0.000 3.295 65 C HA 0.589 5.083 4.460 0.057 0.000 0.341 65 C C -1.381 173.798 174.990 0.315 0.000 1.418 65 C CA -1.216 57.949 59.018 0.246 0.000 1.240 65 C CB 0.560 28.403 27.740 0.171 0.000 1.562 65 C HN 0.585 nan 8.230 nan 0.000 0.457 66 I N 1.956 122.705 120.570 0.298 0.000 2.406 66 I HA 0.493 4.697 4.170 0.057 0.000 0.290 66 I C -0.404 175.874 176.117 0.270 0.000 0.999 66 I CA -0.774 60.715 61.300 0.315 0.000 1.124 66 I CB 1.505 39.686 38.000 0.303 0.000 1.289 66 I HN 0.651 nan 8.210 nan 0.000 0.441 67 I N 6.603 127.338 120.570 0.276 0.000 2.330 67 I HA 0.294 4.498 4.170 0.057 0.000 0.289 67 I C 0.122 176.444 176.117 0.342 0.000 1.001 67 I CA -0.660 60.785 61.300 0.241 0.000 1.193 67 I CB 1.010 39.130 38.000 0.199 0.000 1.345 67 I HN 0.303 nan 8.210 nan 0.000 0.461 68 K N 7.705 128.287 120.400 0.304 0.000 2.334 68 K HA 0.532 4.886 4.320 0.057 0.000 0.265 68 K C -0.651 176.105 176.600 0.260 0.000 1.039 68 K CA -0.492 55.978 56.287 0.306 0.000 0.920 68 K CB 1.696 34.409 32.500 0.355 0.000 1.160 68 K HN 0.539 nan 8.250 nan 0.000 0.451 69 I N 5.339 126.084 120.570 0.293 0.000 2.322 69 I HA 0.108 4.312 4.170 0.057 0.000 0.292 69 I C 0.266 176.503 176.117 0.201 0.000 1.060 69 I CA -0.499 60.939 61.300 0.231 0.000 1.309 69 I CB 0.312 38.468 38.000 0.260 0.000 1.415 69 I HN 0.359 nan 8.210 nan 0.000 0.492 70 L N 7.176 128.503 121.223 0.172 0.000 2.397 70 L HA 0.286 4.660 4.340 0.057 0.000 0.271 70 L C 0.526 177.482 176.870 0.144 0.000 1.148 70 L CA -0.445 54.493 54.840 0.164 0.000 0.825 70 L CB 0.284 42.436 42.059 0.155 0.000 1.117 70 L HN 0.565 nan 8.230 nan 0.000 0.456 71 K N 2.512 123.002 120.400 0.150 0.000 2.098 71 K HA 0.340 4.695 4.320 0.057 0.000 0.244 71 K C -2.236 174.438 176.600 0.124 0.000 1.014 71 K CA -1.698 54.665 56.287 0.128 0.000 0.917 71 K CB 0.111 32.687 32.500 0.126 0.000 1.072 71 K HN 0.310 nan 8.250 nan 0.000 0.477 72 P HA -0.142 nan 4.420 nan 0.000 0.259 72 P C -1.134 176.227 177.300 0.101 0.000 1.155 72 P CA 0.380 63.535 63.100 0.091 0.000 0.759 72 P CB 0.360 32.105 31.700 0.076 0.000 0.753 73 V N 4.180 124.148 119.914 0.090 0.000 2.971 73 V HA 0.342 4.496 4.120 0.057 0.000 0.309 73 V C -0.898 175.239 176.094 0.070 0.000 1.130 73 V CA -1.046 61.300 62.300 0.076 0.000 0.964 73 V CB 2.401 34.262 31.823 0.064 0.000 1.029 73 V HN 0.227 nan 8.190 nan 0.000 0.427 74 K N 3.639 124.074 120.400 0.058 0.000 2.326 74 K HA 0.166 4.521 4.320 0.057 0.000 0.275 74 K C 0.971 177.616 176.600 0.075 0.000 1.018 74 K CA 0.037 56.363 56.287 0.064 0.000 0.962 74 K CB 0.881 33.417 32.500 0.060 0.000 0.953 74 K HN 0.770 nan 8.250 nan 0.000 0.475 75 K N 3.208 123.659 120.400 0.084 0.000 2.089 75 K HA -0.263 4.092 4.320 0.057 0.000 0.210 75 K C 1.723 178.386 176.600 0.105 0.000 1.048 75 K CA 1.894 58.239 56.287 0.097 0.000 0.926 75 K CB 0.070 32.625 32.500 0.092 0.000 0.714 75 K HN 0.484 nan 8.250 nan 0.000 0.448 76 K N 1.001 121.470 120.400 0.115 0.000 2.009 76 K HA -0.222 4.132 4.320 0.057 0.000 0.210 76 K C 2.233 178.933 176.600 0.168 0.000 1.049 76 K CA 1.905 58.299 56.287 0.179 0.000 0.929 76 K CB -0.119 32.483 32.500 0.170 0.000 0.714 76 K HN 0.076 nan 8.250 nan 0.000 0.440 77 K N 0.794 121.246 120.400 0.086 0.000 2.032 77 K HA -0.152 4.202 4.320 0.057 0.000 0.209 77 K C 2.188 178.775 176.600 -0.020 0.000 1.048 77 K CA 1.635 57.929 56.287 0.011 0.000 0.927 77 K CB -0.188 32.301 32.500 -0.019 0.000 0.712 77 K HN 0.287 nan 8.250 nan 0.000 0.441 78 I N 0.886 121.467 120.570 0.018 0.000 2.315 78 I HA -0.269 3.935 4.170 0.057 0.000 0.248 78 I C 1.732 177.850 176.117 0.001 0.000 1.117 78 I CA 1.400 62.711 61.300 0.018 0.000 1.404 78 I CB 0.052 38.089 38.000 0.061 0.000 1.071 78 I HN 0.184 nan 8.210 nan 0.000 0.419 79 K N 0.132 120.552 120.400 0.032 0.000 2.148 79 K HA -0.189 4.165 4.320 0.057 0.000 0.204 79 K C 2.239 178.835 176.600 -0.007 0.000 1.050 79 K CA 0.902 57.218 56.287 0.048 0.000 0.942 79 K CB -0.136 32.456 32.500 0.153 0.000 0.724 79 K HN 0.314 nan 8.250 nan 0.000 0.446 80 R N 1.518 121.905 120.500 -0.187 0.000 2.075 80 R HA -0.170 4.204 4.340 0.057 0.000 0.232 80 R C 2.178 178.343 176.300 -0.225 0.000 1.126 80 R CA 1.701 57.462 56.100 -0.565 0.000 0.963 80 R CB 0.016 29.823 30.300 -0.821 0.000 0.858 80 R HN 0.208 nan 8.270 nan 0.000 0.435 81 E N 0.344 120.471 120.200 -0.121 0.000 2.072 81 E HA -0.182 4.202 4.350 0.057 0.000 0.191 81 E C 1.947 178.540 176.600 -0.011 0.000 0.985 81 E CA 1.374 57.756 56.400 -0.029 0.000 0.801 81 E CB -0.072 29.641 29.700 0.021 0.000 0.750 81 E HN 0.408 nan 8.360 nan 0.000 0.452 82 I N 0.648 121.200 120.570 -0.030 0.000 2.202 82 I HA -0.233 3.971 4.170 0.057 0.000 0.242 82 I C 2.573 178.659 176.117 -0.052 0.000 1.091 82 I CA 1.070 62.341 61.300 -0.050 0.000 1.368 82 I CB -0.268 37.679 38.000 -0.088 0.000 1.058 82 I HN 0.063 nan 8.210 nan 0.000 0.410 83 K N 1.735 122.123 120.400 -0.021 0.000 2.063 83 K HA -0.137 4.217 4.320 0.057 0.000 0.208 83 K C 1.853 178.444 176.600 -0.017 0.000 1.048 83 K CA 1.719 58.017 56.287 0.019 0.000 0.928 83 K CB -0.439 32.151 32.500 0.150 0.000 0.713 83 K HN 0.269 nan 8.250 nan 0.000 0.442 84 I N 0.179 120.709 120.570 -0.066 0.000 2.252 84 I HA -0.264 3.940 4.170 0.057 0.000 0.245 84 I C 2.053 178.008 176.117 -0.270 0.000 1.102 84 I CA 0.974 62.136 61.300 -0.230 0.000 1.385 84 I CB -0.182 37.646 38.000 -0.286 0.000 1.064 84 I HN 0.120 nan 8.210 nan 0.000 0.414 85 L N 0.069 121.171 121.223 -0.202 0.000 2.046 85 L HA -0.254 4.120 4.340 0.057 0.000 0.208 85 L C 2.654 179.428 176.870 -0.159 0.000 1.077 85 L CA 1.513 56.222 54.840 -0.219 0.000 0.747 85 L CB -0.549 41.476 42.059 -0.056 0.000 0.896 85 L HN 0.309 nan 8.230 nan 0.000 0.432 86 Q N -0.488 119.246 119.800 -0.109 0.000 2.079 86 Q HA -0.159 4.215 4.340 0.057 0.000 0.200 86 Q C 1.968 177.936 176.000 -0.052 0.000 0.974 86 Q CA 1.254 57.014 55.803 -0.073 0.000 0.840 86 Q CB -0.173 28.527 28.738 -0.062 0.000 0.898 86 Q HN 0.494 nan 8.270 nan 0.000 0.430 87 N N 0.348 119.001 118.700 -0.078 0.000 2.223 87 N HA -0.047 4.727 4.740 0.057 0.000 0.185 87 N C 0.798 176.334 175.510 0.044 0.000 1.016 87 N CA 0.849 53.891 53.050 -0.014 0.000 0.863 87 N CB -0.038 38.353 38.487 -0.160 0.000 0.983 87 N HN 0.153 nan 8.380 nan 0.000 0.429 91 G N 0.663 109.204 108.800 -0.432 0.000 2.594 91 G HA2 0.493 4.487 3.960 0.057 0.000 0.243 91 G HA3 0.493 4.487 3.960 0.057 0.000 0.243 91 G C -2.412 172.139 174.900 -0.582 0.000 1.229 91 G CA -0.892 43.584 45.100 -1.040 0.000 0.843 91 G HN 0.033 nan 8.290 nan 0.000 0.578 92 P HA 0.041 nan 4.420 nan 0.000 0.261 92 P C -0.015 177.190 177.300 -0.158 0.000 1.203 92 P CA 0.051 62.991 63.100 -0.266 0.000 0.767 92 P CB 0.283 31.848 31.700 -0.226 0.000 0.785 93 N N 0.978 119.620 118.700 -0.097 0.000 2.714 93 N HA -0.156 4.619 4.740 0.057 0.000 0.250 93 N C -0.406 175.118 175.510 0.023 0.000 1.117 93 N CA 0.918 53.947 53.050 -0.035 0.000 0.719 93 N CB -1.131 37.328 38.487 -0.047 0.000 1.081 93 N HN 0.376 nan 8.380 nan 0.000 0.557 94 I N 0.880 121.451 120.570 0.003 0.000 2.325 94 I HA 0.183 4.387 4.170 0.057 0.000 0.291 94 I C 1.211 177.374 176.117 0.078 0.000 1.019 94 I CA -0.768 60.576 61.300 0.074 0.000 1.302 94 I CB 1.197 39.161 38.000 -0.060 0.000 1.401 94 I HN -0.184 nan 8.210 nan 0.000 0.485 95 V N 8.486 128.512 119.914 0.187 0.000 2.720 95 V HA -0.074 4.080 4.120 0.057 0.000 0.307 95 V C 0.613 176.805 176.094 0.163 0.000 1.071 95 V CA 0.160 62.562 62.300 0.171 0.000 1.199 95 V CB 0.189 32.122 31.823 0.184 0.000 0.900 95 V HN 0.681 nan 8.190 nan 0.000 0.494 96 K N 6.332 126.832 120.400 0.166 0.000 2.201 96 K HA 0.414 4.768 4.320 0.057 0.000 0.278 96 K C -0.644 176.075 176.600 0.198 0.000 1.027 96 K CA -0.629 55.736 56.287 0.130 0.000 0.909 96 K CB 1.418 33.966 32.500 0.079 0.000 1.062 96 K HN 0.524 nan 8.250 nan 0.000 0.465 97 L N 5.136 126.413 121.223 0.091 0.000 2.283 97 L HA 0.143 4.517 4.340 0.057 0.000 0.287 97 L C 0.303 177.099 176.870 -0.123 0.000 1.073 97 L CA 0.300 55.076 54.840 -0.105 0.000 0.822 97 L CB 0.298 42.271 42.059 -0.143 0.000 1.186 97 L HN 0.746 nan 8.230 nan 0.000 0.436 98 L N 2.940 124.066 121.223 -0.163 0.000 2.168 98 L HA 0.271 4.645 4.340 0.057 0.000 0.203 98 L C 0.342 177.150 176.870 -0.102 0.000 1.078 98 L CA 0.492 55.280 54.840 -0.088 0.000 0.780 98 L CB -0.064 41.970 42.059 -0.042 0.000 0.939 98 L HN 0.640 nan 8.230 nan 0.000 0.451 99 D N -1.603 118.669 120.400 -0.213 0.000 2.639 99 D HA 0.498 5.172 4.640 0.057 0.000 0.271 99 D C -1.415 174.770 176.300 -0.193 0.000 1.254 99 D CA -0.404 53.510 54.000 -0.143 0.000 0.810 99 D CB 2.666 43.438 40.800 -0.047 0.000 1.351 99 D HN -0.186 nan 8.370 nan 0.000 0.427 100 I N 1.459 121.986 120.570 -0.073 0.000 2.512 100 I HA 0.436 4.640 4.170 0.057 0.000 0.287 100 I C -0.184 176.075 176.117 0.236 0.000 1.069 100 I CA -0.937 60.353 61.300 -0.017 0.000 1.056 100 I CB 1.866 39.770 38.000 -0.160 0.000 1.229 100 I HN 0.164 nan 8.210 nan 0.000 0.429 101 V N 3.370 123.473 119.914 0.316 0.000 3.141 101 V HA 0.845 4.999 4.120 0.057 0.000 0.312 101 V C -0.879 175.380 176.094 0.276 0.000 1.157 101 V CA -0.866 61.662 62.300 0.381 0.000 1.041 101 V CB 2.308 34.264 31.823 0.223 0.000 1.071 101 V HN 0.934 nan 8.190 nan 0.000 0.441 102 R N -0.141 120.349 120.500 -0.016 0.000 2.774 102 R HA 0.724 5.098 4.340 0.057 0.000 0.272 102 R C -1.616 174.579 176.300 -0.175 0.000 1.000 102 R CA -0.667 55.295 56.100 -0.230 0.000 0.906 102 R CB 1.792 31.618 30.300 -0.790 0.000 1.227 102 R HN 0.764 nan 8.270 nan 0.000 0.468 103 D N 0.923 121.250 120.400 -0.121 0.000 2.313 103 D HA 0.043 4.717 4.640 0.057 0.000 0.239 103 D C 0.772 177.023 176.300 -0.083 0.000 1.142 103 D CA -0.281 53.676 54.000 -0.071 0.000 0.847 103 D CB 1.770 42.553 40.800 -0.029 0.000 1.082 103 D HN 0.665 nan 8.370 nan 0.000 0.480 104 Q N 2.809 122.574 119.800 -0.059 0.000 2.045 104 Q HA -0.301 4.073 4.340 0.057 0.000 0.206 104 Q C 0.890 176.912 176.000 0.036 0.000 0.991 104 Q CA 1.711 57.495 55.803 -0.032 0.000 0.851 104 Q CB 0.001 28.756 28.738 0.028 0.000 0.911 104 Q HN 0.686 nan 8.270 nan 0.000 0.418 105 H N -0.728 118.301 119.070 -0.068 0.000 2.321 105 H HA -0.070 4.520 4.556 0.057 0.000 0.300 105 H C 2.359 177.661 175.328 -0.043 0.000 1.087 105 H CA 1.926 57.945 56.048 -0.048 0.000 1.319 105 H CB -0.125 29.616 29.762 -0.035 0.000 1.379 105 H HN 0.431 nan 8.280 nan 0.000 0.501 106 S N -0.818 114.927 115.700 0.076 0.000 2.503 106 S HA 0.046 4.550 4.470 0.057 0.000 0.217 106 S C 0.804 175.400 174.600 -0.007 0.000 0.999 106 S CA 0.119 58.336 58.200 0.029 0.000 0.914 106 S CB 0.441 63.661 63.200 0.033 0.000 0.782 106 S HN 0.199 nan 8.310 nan 0.000 0.520 107 K N 1.028 121.404 120.400 -0.040 0.000 3.281 107 K HA -0.101 4.253 4.320 0.057 0.000 0.295 107 K C -0.592 175.972 176.600 -0.061 0.000 1.233 107 K CA 0.970 57.204 56.287 -0.088 0.000 0.866 107 K CB -2.934 29.526 32.500 -0.066 0.000 1.265 107 K HN 0.592 nan 8.250 nan 0.000 0.482 108 T N 3.320 117.857 114.554 -0.029 0.000 2.799 108 T HA 0.235 4.619 4.350 0.057 0.000 0.296 108 T C -1.948 172.760 174.700 0.014 0.000 0.947 108 T CA -0.700 61.408 62.100 0.014 0.000 1.141 108 T CB 1.303 70.190 68.868 0.031 0.000 0.891 108 T HN 0.078 nan 8.240 nan 0.000 0.533 109 P HA 0.473 nan 4.420 nan 0.000 0.287 109 P C -1.097 176.297 177.300 0.156 0.000 1.270 109 P CA -0.754 62.441 63.100 0.158 0.000 0.844 109 P CB 1.305 33.179 31.700 0.291 0.000 1.068 110 S N 1.457 117.255 115.700 0.163 0.000 2.538 110 S HA 0.502 5.006 4.470 0.057 0.000 0.288 110 S C -0.324 174.315 174.600 0.065 0.000 1.108 110 S CA -0.617 57.654 58.200 0.119 0.000 0.971 110 S CB 0.783 64.035 63.200 0.087 0.000 1.041 110 S HN 0.291 nan 8.310 nan 0.000 0.483 111 L N 3.694 124.935 121.223 0.030 0.000 2.282 111 L HA 0.541 4.915 4.340 0.057 0.000 0.288 111 L C -0.791 175.880 176.870 -0.331 0.000 1.033 111 L CA -0.809 53.923 54.840 -0.181 0.000 0.807 111 L CB 0.877 42.853 42.059 -0.138 0.000 1.209 111 L HN 0.446 nan 8.230 nan 0.000 0.423 112 I N 3.545 123.804 120.570 -0.518 0.000 2.312 112 I HA 0.375 4.580 4.170 0.057 0.000 0.290 112 I C -0.178 175.611 176.117 -0.546 0.000 1.008 112 I CA -0.144 60.867 61.300 -0.480 0.000 1.226 112 I CB 0.549 38.131 38.000 -0.697 0.000 1.371 112 I HN 0.323 nan 8.210 nan 0.000 0.468 113 F N 3.430 123.366 119.950 -0.022 0.000 2.594 113 F HA 0.404 4.965 4.527 0.057 0.000 0.335 113 F C 0.929 176.764 175.800 0.058 0.000 1.058 113 F CA -0.991 57.024 58.000 0.025 0.000 0.981 113 F CB 0.885 39.918 39.000 0.055 0.000 1.289 113 F HN 0.472 nan 8.300 nan 0.000 0.490 114 E N 0.223 120.596 120.200 0.289 0.000 2.404 114 E HA 0.049 4.433 4.350 0.057 0.000 0.261 114 E C -1.539 175.206 176.600 0.241 0.000 1.074 114 E CA -0.454 56.078 56.400 0.219 0.000 0.917 114 E CB 0.729 30.529 29.700 0.166 0.000 0.965 114 E HN 0.618 nan 8.360 nan 0.000 0.433 115 Y N 2.193 122.563 120.300 0.117 0.000 2.308 115 Y HA 0.384 4.969 4.550 0.058 0.000 0.329 115 Y C -1.086 174.865 175.900 0.085 0.000 1.111 115 Y CA -0.600 57.562 58.100 0.103 0.000 1.179 115 Y CB 1.139 39.656 38.460 0.096 0.000 1.201 115 Y HN 0.328 nan 8.280 nan 0.000 0.483 116 V N 6.867 126.420 119.914 -0.602 0.000 2.525 116 V HA 0.150 4.304 4.120 0.057 0.000 0.299 116 V C -0.252 175.447 176.094 -0.659 0.000 1.034 116 V CA -1.254 60.804 62.300 -0.403 0.000 0.863 116 V CB 1.627 33.338 31.823 -0.186 0.000 0.999 116 V HN 0.851 nan 8.190 nan 0.000 0.423 117 N N 4.020 122.514 118.700 -0.343 0.000 2.744 117 N HA 0.007 4.781 4.740 0.057 0.000 0.290 117 N C 0.024 175.486 175.510 -0.080 0.000 1.206 117 N CA -0.099 52.868 53.050 -0.139 0.000 1.119 117 N CB 0.095 38.665 38.487 0.137 0.000 1.449 117 N HN 0.726 nan 8.380 nan 0.000 0.514 118 N N 0.699 119.315 118.700 -0.140 0.000 2.518 118 N HA 0.054 4.828 4.740 0.057 0.000 0.266 118 N C -1.062 174.421 175.510 -0.045 0.000 1.196 118 N CA 0.355 53.355 53.050 -0.083 0.000 0.947 118 N CB 0.851 39.276 38.487 -0.103 0.000 1.098 118 N HN 0.063 nan 8.380 nan 0.000 0.450 119 T N 2.521 117.049 114.554 -0.042 0.000 2.756 119 T HA 0.079 4.463 4.350 0.057 0.000 0.290 119 T C -0.787 173.849 174.700 -0.108 0.000 0.985 119 T CA -0.490 61.579 62.100 -0.051 0.000 0.955 119 T CB 0.450 69.303 68.868 -0.025 0.000 0.930 119 T HN 0.483 nan 8.240 nan 0.000 0.451 120 D N 2.579 122.894 120.400 -0.141 0.000 2.752 120 D HA -0.128 4.546 4.640 0.057 0.000 0.225 120 D C 1.240 177.314 176.300 -0.376 0.000 1.104 120 D CA -0.204 53.645 54.000 -0.251 0.000 0.832 120 D CB 0.292 40.913 40.800 -0.298 0.000 1.161 120 D HN 0.543 nan 8.370 nan 0.000 0.505 121 F N 3.347 123.003 119.950 -0.490 0.000 2.250 121 F HA -0.119 4.443 4.527 0.059 0.000 0.301 121 F C 1.905 177.291 175.800 -0.690 0.000 1.077 121 F CA 0.856 58.320 58.000 -0.894 0.000 1.348 121 F CB -0.544 37.672 39.000 -1.307 0.000 1.040 121 F HN 0.266 nan 8.300 nan 0.000 0.509 122 K N 0.429 120.082 120.400 -1.245 0.000 2.209 122 K HA -0.087 4.267 4.320 0.057 0.000 0.204 122 K C 2.152 178.527 176.600 -0.376 0.000 1.048 122 K CA 1.297 57.117 56.287 -0.779 0.000 0.940 122 K CB -0.251 31.776 32.500 -0.789 0.000 0.729 122 K HN 0.387 nan 8.250 nan 0.000 0.451 123 V N 0.037 119.756 119.914 -0.325 0.000 3.085 123 V HA -0.007 4.147 4.120 0.057 0.000 0.245 123 V C 1.596 177.624 176.094 -0.110 0.000 1.114 123 V CA 0.392 62.589 62.300 -0.172 0.000 1.108 123 V CB 0.167 31.905 31.823 -0.141 0.000 0.798 123 V HN 0.187 nan 8.190 nan 0.000 0.471 124 L N 0.034 121.175 121.223 -0.137 0.000 1.988 124 L HA -0.043 4.331 4.340 0.057 0.000 0.207 124 L C 2.428 179.342 176.870 0.073 0.000 1.071 124 L CA 2.380 57.178 54.840 -0.072 0.000 0.744 124 L CB -1.073 40.928 42.059 -0.096 0.000 0.893 124 L HN 0.391 nan 8.230 nan 0.000 0.433 125 Y N 0.274 120.538 120.300 -0.061 0.000 2.139 125 Y HA -0.167 4.419 4.550 0.060 0.000 0.282 125 Y C -0.083 175.813 175.900 -0.008 0.000 1.179 125 Y CA 1.222 59.310 58.100 -0.020 0.000 1.161 125 Y CB -2.697 35.786 38.460 0.038 0.000 0.970 125 Y HN 0.321 nan 8.280 nan 0.000 0.511 126 P HA -0.102 nan 4.420 nan 0.000 0.221 126 P C 1.461 178.814 177.300 0.089 0.000 1.145 126 P CA 2.337 65.495 63.100 0.098 0.000 0.795 126 P CB -0.216 31.513 31.700 0.050 0.000 0.775 127 T N -4.741 109.856 114.554 0.073 0.000 3.065 127 T HA 0.143 4.527 4.350 0.057 0.000 0.252 127 T C 0.692 175.453 174.700 0.102 0.000 1.099 127 T CA -0.081 62.064 62.100 0.075 0.000 1.063 127 T CB -0.724 68.178 68.868 0.057 0.000 0.948 127 T HN -0.074 nan 8.240 nan 0.000 0.506 128 L N 3.648 124.927 121.223 0.092 0.000 2.453 128 L HA 0.278 4.652 4.340 0.057 0.000 0.272 128 L C 1.337 178.295 176.870 0.148 0.000 1.182 128 L CA -0.506 54.407 54.840 0.121 0.000 0.858 128 L CB 0.394 42.511 42.059 0.097 0.000 1.120 128 L HN 0.362 nan 8.230 nan 0.000 0.474 129 T N -2.196 112.461 114.554 0.172 0.000 2.810 129 T HA 0.059 4.443 4.350 0.057 0.000 0.277 129 T C 0.748 175.515 174.700 0.112 0.000 0.973 129 T CA -0.498 61.704 62.100 0.170 0.000 0.949 129 T CB 1.231 70.201 68.868 0.170 0.000 1.075 129 T HN 0.647 nan 8.240 nan 0.000 0.537 130 D N -0.916 119.540 120.400 0.092 0.000 2.092 130 D HA -0.180 4.494 4.640 0.057 0.000 0.193 130 D C 1.695 178.022 176.300 0.044 0.000 0.994 130 D CA 1.456 55.472 54.000 0.026 0.000 0.828 130 D CB -0.511 40.302 40.800 0.022 0.000 0.963 130 D HN 0.637 nan 8.370 nan 0.000 0.450 131 Y N 1.136 121.417 120.300 -0.031 0.000 2.224 131 Y HA -0.156 4.428 4.550 0.057 0.000 0.289 131 Y C 1.777 177.677 175.900 -0.001 0.000 1.146 131 Y CA 1.836 59.903 58.100 -0.055 0.000 1.182 131 Y CB -0.291 38.127 38.460 -0.071 0.000 0.983 131 Y HN -0.008 nan 8.280 nan 0.000 0.524 132 D N 0.144 120.563 120.400 0.033 0.000 2.123 132 D HA -0.216 4.458 4.640 0.057 0.000 0.196 132 D C 2.356 178.701 176.300 0.074 0.000 0.992 132 D CA 1.860 55.882 54.000 0.035 0.000 0.833 132 D CB -0.364 40.584 40.800 0.248 0.000 0.954 132 D HN 0.429 nan 8.370 nan 0.000 0.455 133 I N 0.973 121.595 120.570 0.087 0.000 2.127 133 I HA -0.271 3.933 4.170 0.057 0.000 0.241 133 I C 2.580 178.791 176.117 0.158 0.000 1.075 133 I CA 1.147 62.523 61.300 0.127 0.000 1.334 133 I CB -0.178 37.878 38.000 0.094 0.000 1.040 133 I HN -0.062 nan 8.210 nan 0.000 0.405 134 R N -0.218 120.292 120.500 0.018 0.000 2.091 134 R HA -0.241 4.133 4.340 0.057 0.000 0.238 134 R C 2.408 178.741 176.300 0.056 0.000 1.136 134 R CA 1.957 58.039 56.100 -0.029 0.000 0.959 134 R CB -0.843 29.155 30.300 -0.504 0.000 0.856 134 R HN 0.368 nan 8.270 nan 0.000 0.437 135 Y N 0.772 120.841 120.300 -0.384 0.000 2.114 135 Y HA -0.294 4.291 4.550 0.059 0.000 0.284 135 Y C 1.977 177.764 175.900 -0.187 0.000 1.143 135 Y CA 1.458 59.304 58.100 -0.423 0.000 1.135 135 Y CB -0.509 37.517 38.460 -0.722 0.000 0.980 135 Y HN -0.044 nan 8.280 nan 0.000 0.499 136 Y N -0.235 120.007 120.300 -0.096 0.000 2.242 136 Y HA -0.222 4.362 4.550 0.056 0.000 0.291 136 Y C 2.511 178.324 175.900 -0.145 0.000 1.137 136 Y CA 1.062 59.062 58.100 -0.167 0.000 1.181 136 Y CB -0.618 37.839 38.460 -0.005 0.000 0.989 136 Y HN 0.155 nan 8.280 nan 0.000 0.527 137 I N -1.295 119.355 120.570 0.134 0.000 2.394 137 I HA -0.322 3.882 4.170 0.057 0.000 0.251 137 I C 2.163 178.226 176.117 -0.089 0.000 1.136 137 I CA 1.414 62.777 61.300 0.104 0.000 1.425 137 I CB -1.322 36.857 38.000 0.298 0.000 1.079 137 I HN 0.242 nan 8.210 nan 0.000 0.425 138 Y N 2.341 122.442 120.300 -0.332 0.000 2.181 138 Y HA -0.213 4.354 4.550 0.029 0.000 0.288 138 Y C 2.558 178.184 175.900 -0.456 0.000 1.146 138 Y CA 1.650 59.343 58.100 -0.679 0.000 1.164 138 Y CB -0.012 38.066 38.460 -0.637 0.000 0.982 138 Y HN 0.125 nan 8.280 nan 0.000 0.515 139 E N -0.051 119.945 120.200 -0.340 0.000 2.077 139 E HA -0.204 4.180 4.350 0.057 0.000 0.193 139 E C 2.194 178.637 176.600 -0.261 0.000 0.989 139 E CA 1.182 57.385 56.400 -0.329 0.000 0.800 139 E CB -0.704 28.800 29.700 -0.327 0.000 0.746 139 E HN 0.456 nan 8.360 nan 0.000 0.452 140 L N 0.844 121.944 121.223 -0.205 0.000 2.093 140 L HA -0.103 4.271 4.340 0.057 0.000 0.208 140 L C 2.238 178.978 176.870 -0.217 0.000 1.085 140 L CA 1.297 56.034 54.840 -0.172 0.000 0.755 140 L CB -0.598 41.381 42.059 -0.133 0.000 0.904 140 L HN 0.064 nan 8.230 nan 0.000 0.435 141 L N -0.713 120.333 121.223 -0.295 0.000 2.079 141 L HA -0.261 4.113 4.340 0.057 0.000 0.210 141 L C 2.603 179.276 176.870 -0.329 0.000 1.081 141 L CA 1.436 56.084 54.840 -0.320 0.000 0.752 141 L CB -0.534 41.252 42.059 -0.456 0.000 0.896 141 L HN 0.274 nan 8.230 nan 0.000 0.433 142 K N -0.151 120.006 120.400 -0.406 0.000 2.032 142 K HA -0.205 4.149 4.320 0.057 0.000 0.209 142 K C 2.210 178.715 176.600 -0.158 0.000 1.048 142 K CA 1.550 57.650 56.287 -0.312 0.000 0.927 142 K CB -0.282 32.028 32.500 -0.316 0.000 0.712 142 K HN 0.316 nan 8.250 nan 0.000 0.441 143 A N 1.281 124.022 122.820 -0.131 0.000 1.902 143 A HA -0.127 4.227 4.320 0.057 0.000 0.217 143 A C 2.118 179.689 177.584 -0.022 0.000 1.181 143 A CA 1.227 53.253 52.037 -0.019 0.000 0.623 143 A CB -0.571 18.436 19.000 0.013 0.000 0.818 143 A HN 0.155 nan 8.150 nan 0.000 0.443 144 L N -0.748 120.378 121.223 -0.162 0.000 2.027 144 L HA -0.182 4.192 4.340 0.057 0.000 0.206 144 L C 2.437 178.984 176.870 -0.538 0.000 1.074 144 L CA 1.830 56.437 54.840 -0.389 0.000 0.745 144 L CB -0.635 41.219 42.059 -0.343 0.000 0.898 144 L HN 0.468 nan 8.230 nan 0.000 0.433 145 D N -0.796 119.456 120.400 -0.247 0.000 2.144 145 D HA -0.277 4.397 4.640 0.057 0.000 0.199 145 D C 2.067 178.277 176.300 -0.151 0.000 0.984 145 D CA 1.141 55.076 54.000 -0.108 0.000 0.834 145 D CB -0.045 40.737 40.800 -0.030 0.000 0.955 145 D HN 0.276 nan 8.370 nan 0.000 0.465 146 Y N 0.966 121.140 120.300 -0.211 0.000 2.089 146 Y HA -0.253 4.327 4.550 0.050 0.000 0.282 146 Y C 2.651 178.420 175.900 -0.218 0.000 1.139 146 Y CA 2.064 60.046 58.100 -0.196 0.000 1.123 146 Y CB -0.929 37.442 38.460 -0.148 0.000 0.980 146 Y HN 0.373 nan 8.280 nan 0.000 0.493 147 C N -0.346 118.799 119.300 -0.258 0.000 2.425 147 C HA -0.164 4.330 4.460 0.057 0.000 0.277 147 C C 2.445 177.296 174.990 -0.231 0.000 1.280 147 C CA 1.473 60.340 59.018 -0.252 0.000 1.744 147 C CB -1.898 25.889 27.740 0.079 0.000 1.989 147 C HN 0.653 nan 8.230 nan 0.000 0.491 148 H N 2.060 120.932 119.070 -0.330 0.000 2.353 148 H HA -0.110 4.476 4.556 0.049 0.000 0.300 148 H C 2.664 177.357 175.328 -1.059 0.000 1.090 148 H CA 1.635 57.273 56.048 -0.683 0.000 1.327 148 H CB -0.053 29.366 29.762 -0.571 0.000 1.383 148 H HN 0.738 nan 8.280 nan 0.000 0.508 149 S N 0.577 115.609 115.700 -1.115 0.000 2.474 149 S HA -0.112 4.392 4.470 0.057 0.000 0.235 149 S C 1.560 175.659 174.600 -0.834 0.000 0.997 149 S CA 0.747 57.946 58.200 -1.668 0.000 0.949 149 S CB 0.130 62.676 63.200 -1.090 0.000 0.766 149 S HN 0.324 nan 8.310 nan 0.000 0.517 150 Q N 0.677 120.118 119.800 -0.599 0.000 2.204 150 Q HA 0.324 4.698 4.340 0.057 0.000 0.209 150 Q C 1.100 177.094 176.000 -0.009 0.000 0.861 150 Q CA 0.441 56.052 55.803 -0.320 0.000 0.971 150 Q CB 0.058 28.572 28.738 -0.374 0.000 1.095 150 Q HN 0.746 nan 8.270 nan 0.000 0.486 151 G N 1.405 110.207 108.800 0.003 0.000 2.221 151 G HA2 -0.269 3.725 3.960 0.057 0.000 0.265 151 G HA3 -0.269 3.725 3.960 0.057 0.000 0.265 151 G C 0.043 175.172 174.900 0.381 0.000 1.041 151 G CA 0.200 45.501 45.100 0.335 0.000 0.807 151 G HN 0.363 nan 8.290 nan 0.000 0.502 152 I N -0.291 120.452 120.570 0.289 0.000 2.545 152 I HA 0.543 4.747 4.170 0.057 0.000 0.292 152 I C 0.394 176.767 176.117 0.426 0.000 1.040 152 I CA -1.007 60.402 61.300 0.182 0.000 1.068 152 I CB 1.907 39.861 38.000 -0.077 0.000 1.251 152 I HN 0.002 nan 8.210 nan 0.000 0.424 153 M N 4.433 124.217 119.600 0.307 0.000 2.268 153 M HA 0.302 4.816 4.480 0.057 0.000 0.344 153 M C 0.939 177.403 176.300 0.274 0.000 1.106 153 M CA -0.617 54.886 55.300 0.339 0.000 1.010 153 M CB 1.820 34.487 32.600 0.111 0.000 1.649 153 M HN 0.604 nan 8.290 nan 0.000 0.443 154 H N 3.969 123.161 119.070 0.203 0.000 2.363 154 H HA 0.068 4.658 4.556 0.057 0.000 0.301 154 H C 0.453 175.736 175.328 -0.074 0.000 1.074 154 H CA 1.865 57.894 56.048 -0.032 0.000 1.354 154 H CB 0.526 30.103 29.762 -0.308 0.000 1.397 154 H HN 0.745 nan 8.280 nan 0.000 0.516 155 R N -0.105 120.467 120.500 0.120 0.000 4.000 155 R HA -0.192 4.182 4.340 0.057 0.000 0.362 155 R C -0.574 175.755 176.300 0.048 0.000 1.183 155 R CA 1.107 57.235 56.100 0.048 0.000 1.011 155 R CB -1.648 28.660 30.300 0.012 0.000 1.501 155 R HN 0.346 nan 8.270 nan 0.000 0.553 156 D N -0.128 120.386 120.400 0.189 0.000 3.279 156 D HA 0.134 4.808 4.640 0.057 0.000 0.336 156 D C -0.754 175.578 176.300 0.054 0.000 1.512 156 D CA -0.159 53.905 54.000 0.107 0.000 0.754 156 D CB 0.726 41.528 40.800 0.003 0.000 1.278 156 D HN -0.022 nan 8.370 nan 0.000 0.553 157 V N 2.478 122.352 119.914 -0.066 0.000 2.521 157 V HA 0.360 4.514 4.120 0.057 0.000 0.286 157 V C 0.415 176.257 176.094 -0.419 0.000 1.034 157 V CA 0.514 62.612 62.300 -0.337 0.000 1.045 157 V CB 0.672 32.335 31.823 -0.266 0.000 0.974 157 V HN 0.355 nan 8.190 nan 0.000 0.480 158 K N 3.777 123.839 120.400 -0.564 0.000 2.685 158 K HA 0.419 4.773 4.320 0.057 0.000 0.290 158 K C -2.982 173.225 176.600 -0.654 0.000 1.018 158 K CA -1.453 54.260 56.287 -0.958 0.000 0.860 158 K CB 1.167 33.055 32.500 -1.020 0.000 1.498 158 K HN 0.077 nan 8.250 nan 0.000 0.390 159 P HA -0.149 nan 4.420 nan 0.000 0.216 159 P C 0.549 177.467 177.300 -0.636 0.000 1.150 159 P CA 1.405 64.052 63.100 -0.755 0.000 0.843 159 P CB -0.066 30.737 31.700 -1.496 0.000 0.787 160 H N -1.944 116.803 119.070 -0.538 0.000 2.489 160 H HA -0.002 4.588 4.556 0.056 0.000 0.293 160 H C 0.948 176.169 175.328 -0.178 0.000 1.066 160 H CA 0.958 56.886 56.048 -0.200 0.000 1.305 160 H CB -0.228 29.479 29.762 -0.092 0.000 1.386 160 H HN 0.074 nan 8.280 nan 0.000 0.551 161 N N -0.001 118.613 118.700 -0.143 0.000 2.214 161 N HA 0.076 4.850 4.740 0.057 0.000 0.214 161 N C -0.940 174.440 175.510 -0.218 0.000 1.132 161 N CA 0.161 53.106 53.050 -0.175 0.000 0.856 161 N CB 1.426 39.792 38.487 -0.202 0.000 1.020 161 N HN -0.023 nan 8.380 nan 0.000 0.509 162 V N 2.361 122.156 119.914 -0.199 0.000 2.305 162 V HA 0.330 4.484 4.120 0.057 0.000 0.275 162 V C -0.107 175.917 176.094 -0.117 0.000 1.020 162 V CA -0.578 61.623 62.300 -0.166 0.000 0.811 162 V CB 1.248 32.973 31.823 -0.163 0.000 1.031 162 V HN 0.061 nan 8.190 nan 0.000 0.439 163 M N 5.636 125.176 119.600 -0.101 0.000 2.217 163 M HA 0.530 5.044 4.480 0.057 0.000 0.354 163 M C -0.459 175.793 176.300 -0.079 0.000 1.225 163 M CA 0.109 55.355 55.300 -0.090 0.000 1.137 163 M CB 0.867 33.410 32.600 -0.096 0.000 1.576 163 M HN 0.380 nan 8.290 nan 0.000 0.461 164 I N 1.937 122.457 120.570 -0.084 0.000 2.548 164 I HA 0.170 4.374 4.170 0.057 0.000 0.287 164 I C -0.514 175.595 176.117 -0.013 0.000 1.103 164 I CA -0.689 60.563 61.300 -0.081 0.000 1.049 164 I CB 2.387 40.237 38.000 -0.249 0.000 1.232 164 I HN 0.496 nan 8.210 nan 0.000 0.429 165 D N 5.234 125.669 120.400 0.059 0.000 2.456 165 D HA 0.074 4.748 4.640 0.057 0.000 0.219 165 D C 0.981 177.399 176.300 0.198 0.000 1.126 165 D CA 0.015 54.074 54.000 0.098 0.000 0.890 165 D CB 0.612 41.466 40.800 0.090 0.000 1.025 165 D HN 0.514 nan 8.370 nan 0.000 0.511 166 H N 3.181 122.303 119.070 0.086 0.000 2.387 166 H HA -0.165 4.424 4.556 0.056 0.000 0.299 166 H C 1.539 176.966 175.328 0.165 0.000 1.099 166 H CA 2.299 58.445 56.048 0.164 0.000 1.315 166 H CB 0.391 30.225 29.762 0.119 0.000 1.380 166 H HN 0.493 nan 8.280 nan 0.000 0.513 167 E N 0.381 120.619 120.200 0.063 0.000 2.085 167 E HA -0.113 4.271 4.350 0.057 0.000 0.194 167 E C 1.846 178.447 176.600 0.002 0.000 0.994 167 E CA 1.675 58.064 56.400 -0.019 0.000 0.801 167 E CB -0.447 29.272 29.700 0.032 0.000 0.743 167 E HN 0.608 nan 8.360 nan 0.000 0.453 168 L N -0.074 121.190 121.223 0.069 0.000 2.592 168 L HA 0.280 4.654 4.340 0.057 0.000 0.227 168 L C 0.353 177.300 176.870 0.127 0.000 1.127 168 L CA 0.153 55.041 54.840 0.080 0.000 0.884 168 L CB -0.201 41.913 42.059 0.092 0.000 1.065 168 L HN 0.098 nan 8.230 nan 0.000 0.457 169 R N 0.767 121.390 120.500 0.205 0.000 3.416 169 R HA -0.196 4.178 4.340 0.057 0.000 0.263 169 R C 0.174 176.740 176.300 0.443 0.000 1.053 169 R CA 0.654 56.982 56.100 0.380 0.000 0.705 169 R CB -1.658 28.697 30.300 0.091 0.000 1.124 169 R HN 0.303 nan 8.270 nan 0.000 0.444 170 K N 1.276 121.875 120.400 0.330 0.000 2.206 170 K HA 0.544 4.898 4.320 0.057 0.000 0.264 170 K C -0.826 175.893 176.600 0.198 0.000 0.967 170 K CA -0.675 55.750 56.287 0.230 0.000 0.844 170 K CB 1.178 33.763 32.500 0.142 0.000 1.099 170 K HN 0.176 nan 8.250 nan 0.000 0.441 171 L N 3.779 125.092 121.223 0.150 0.000 2.362 171 L HA 0.633 5.007 4.340 0.057 0.000 0.271 171 L C -1.303 175.583 176.870 0.026 0.000 1.002 171 L CA -0.727 54.158 54.840 0.074 0.000 0.818 171 L CB 1.500 43.614 42.059 0.092 0.000 1.298 171 L HN 0.660 nan 8.230 nan 0.000 0.420 172 R N 4.232 124.732 120.500 -0.001 0.000 2.574 172 R HA 0.446 4.820 4.340 0.057 0.000 0.288 172 R C -1.571 174.724 176.300 -0.009 0.000 1.004 172 R CA -0.843 55.264 56.100 0.012 0.000 0.895 172 R CB 2.063 32.376 30.300 0.022 0.000 1.191 172 R HN 0.533 nan 8.270 nan 0.000 0.444 173 L N 5.346 126.593 121.223 0.041 0.000 2.260 173 L HA 0.490 4.865 4.340 0.057 0.000 0.289 173 L C 0.027 176.958 176.870 0.103 0.000 1.057 173 L CA -0.108 54.715 54.840 -0.027 0.000 0.811 173 L CB 0.234 42.278 42.059 -0.024 0.000 1.184 173 L HN 0.682 nan 8.230 nan 0.000 0.429 174 I N 0.366 120.881 120.570 -0.092 0.000 3.436 174 I HA 0.635 4.839 4.170 0.057 0.000 0.296 174 I C -0.784 175.170 176.117 -0.271 0.000 1.143 174 I CA -0.894 60.354 61.300 -0.086 0.000 1.009 174 I CB 1.441 39.334 38.000 -0.178 0.000 1.301 174 I HN 0.469 nan 8.210 nan 0.000 0.503 175 D N 1.607 121.867 120.400 -0.234 0.000 3.278 175 D HA -0.199 4.475 4.640 0.057 0.000 0.233 175 D C -1.117 174.977 176.300 -0.343 0.000 1.149 175 D CA 1.001 54.877 54.000 -0.206 0.000 0.957 175 D CB -0.874 39.834 40.800 -0.153 0.000 0.913 175 D HN 0.669 nan 8.370 nan 0.000 0.409 176 W N 0.215 121.427 121.300 -0.148 0.000 3.391 176 W HA 0.422 5.113 4.660 0.051 0.000 0.372 176 W C 2.020 178.407 176.519 -0.219 0.000 1.171 176 W CA -0.021 57.170 57.345 -0.256 0.000 1.862 176 W CB 0.119 29.496 29.460 -0.138 0.000 1.048 176 W HN 0.420 nan 8.180 nan 0.000 0.726 177 G N -0.050 108.710 108.800 -0.066 0.000 2.598 177 G HA2 -0.115 3.879 3.960 0.057 0.000 0.215 177 G HA3 -0.115 3.879 3.960 0.057 0.000 0.215 177 G C 1.153 175.965 174.900 -0.148 0.000 1.131 177 G CA 0.559 45.604 45.100 -0.092 0.000 0.785 177 G HN 0.318 nan 8.290 nan 0.000 0.539 178 L N -0.091 121.025 121.223 -0.179 0.000 2.731 178 L HA 0.385 4.759 4.340 0.057 0.000 0.240 178 L C 1.671 178.468 176.870 -0.122 0.000 1.120 178 L CA -0.380 54.378 54.840 -0.137 0.000 0.913 178 L CB 0.197 42.187 42.059 -0.114 0.000 1.213 178 L HN 0.172 nan 8.230 nan 0.000 0.515 179 A N 0.686 123.411 122.820 -0.160 0.000 2.492 179 A HA 0.280 4.634 4.320 0.057 0.000 0.236 179 A C 0.168 177.723 177.584 -0.048 0.000 1.078 179 A CA 0.552 52.544 52.037 -0.075 0.000 0.773 179 A CB 0.394 19.446 19.000 0.087 0.000 1.023 179 A HN 0.188 nan 8.150 nan 0.000 0.504 180 E N -0.764 119.414 120.200 -0.037 0.000 2.412 180 E HA 0.462 4.846 4.350 0.057 0.000 0.279 180 E C -1.650 174.950 176.600 -0.001 0.000 0.984 180 E CA -0.413 56.004 56.400 0.028 0.000 0.788 180 E CB 1.338 31.079 29.700 0.069 0.000 1.277 180 E HN 0.425 nan 8.360 nan 0.000 0.455 181 F N 1.341 121.394 119.950 0.172 0.000 2.412 181 F HA 0.178 4.740 4.527 0.058 0.000 0.348 181 F C 0.467 176.272 175.800 0.007 0.000 1.102 181 F CA -0.290 57.786 58.000 0.126 0.000 1.196 181 F CB 0.400 39.505 39.000 0.176 0.000 1.144 181 F HN 0.296 nan 8.300 nan 0.000 0.541 182 Y N 4.243 124.539 120.300 -0.007 0.000 2.336 182 Y HA 0.305 4.893 4.550 0.063 0.000 0.335 182 Y C -0.605 175.156 175.900 -0.232 0.000 1.046 182 Y CA -0.593 57.433 58.100 -0.123 0.000 1.198 182 Y CB 0.044 38.296 38.460 -0.347 0.000 1.182 182 Y HN 0.429 nan 8.280 nan 0.000 0.502 183 H N 6.891 125.542 119.070 -0.699 0.000 2.609 183 H HA 0.273 4.864 4.556 0.059 0.000 0.344 183 H C -2.556 172.252 175.328 -0.866 0.000 1.040 183 H CA -2.216 53.464 56.048 -0.614 0.000 1.216 183 H CB 1.684 31.224 29.762 -0.370 0.000 1.529 183 H HN 0.533 nan 8.280 nan 0.000 0.519 184 P HA -0.045 nan 4.420 nan 0.000 0.258 184 P C 1.082 178.289 177.300 -0.156 0.000 1.172 184 P CA 1.478 64.440 63.100 -0.229 0.000 0.762 184 P CB 0.262 31.945 31.700 -0.028 0.000 0.764 185 G N 2.247 111.002 108.800 -0.076 0.000 2.234 185 G HA2 -0.320 3.674 3.960 0.057 0.000 0.260 185 G HA3 -0.320 3.674 3.960 0.057 0.000 0.260 185 G C 0.391 175.205 174.900 -0.144 0.000 0.987 185 G CA 0.159 45.221 45.100 -0.063 0.000 0.625 185 G HN 0.677 nan 8.290 nan 0.000 0.532 186 K N 1.374 121.625 120.400 -0.249 0.000 2.436 186 K HA 0.304 4.658 4.320 0.057 0.000 0.275 186 K C -0.025 176.261 176.600 -0.524 0.000 0.999 186 K CA 0.186 56.220 56.287 -0.422 0.000 0.980 186 K CB 0.137 32.285 32.500 -0.587 0.000 0.919 186 K HN 0.412 nan 8.250 nan 0.000 0.484 187 E N 3.250 123.160 120.200 -0.483 0.000 2.081 187 E HA 0.130 4.514 4.350 0.057 0.000 0.281 187 E C -1.167 175.148 176.600 -0.475 0.000 0.986 187 E CA -0.417 55.764 56.400 -0.365 0.000 0.796 187 E CB 0.681 30.267 29.700 -0.190 0.000 1.085 187 E HN 0.375 nan 8.360 nan 0.000 0.398 188 Y N 1.193 121.340 120.300 -0.256 0.000 2.458 188 Y HA 0.165 4.750 4.550 0.058 0.000 0.322 188 Y C 0.888 176.771 175.900 -0.029 0.000 1.259 188 Y CA -1.006 56.971 58.100 -0.204 0.000 1.302 188 Y CB 0.689 38.867 38.460 -0.471 0.000 1.314 188 Y HN 0.405 nan 8.280 nan 0.000 0.509 189 N N 0.732 119.579 118.700 0.245 0.000 2.497 189 N HA 0.027 4.801 4.740 0.057 0.000 0.271 189 N C 0.534 176.228 175.510 0.306 0.000 1.142 189 N CA 0.019 53.194 53.050 0.208 0.000 0.965 189 N CB 1.488 40.073 38.487 0.163 0.000 1.077 189 N HN 0.628 nan 8.380 nan 0.000 0.462 190 V N 2.031 122.086 119.914 0.235 0.000 3.573 190 V HA 0.179 4.333 4.120 0.057 0.000 0.270 190 V C 1.003 177.146 176.094 0.082 0.000 1.221 190 V CA 0.676 63.087 62.300 0.186 0.000 1.163 190 V CB -0.550 31.340 31.823 0.113 0.000 0.847 190 V HN 0.469 nan 8.190 nan 0.000 0.468 191 R N 1.568 122.125 120.500 0.094 0.000 4.792 191 R HA 0.405 4.779 4.340 0.057 0.000 0.205 191 R C -0.097 176.241 176.300 0.064 0.000 1.875 191 R CA 0.198 56.336 56.100 0.063 0.000 1.588 191 R CB 0.159 30.498 30.300 0.065 0.000 1.401 191 R HN 0.694 nan 8.270 nan 0.000 0.834 192 V N -3.431 116.507 119.914 0.040 0.000 3.164 192 V HA 0.941 5.095 4.120 0.057 0.000 0.313 192 V C 0.171 176.269 176.094 0.007 0.000 1.188 192 V CA -0.853 61.466 62.300 0.032 0.000 1.058 192 V CB 1.421 33.267 31.823 0.038 0.000 1.110 192 V HN 0.456 nan 8.190 nan 0.000 0.453 193 A N 0.380 123.211 122.820 0.018 0.000 6.131 193 A HA 0.020 4.374 4.320 0.057 0.000 0.421 193 A C 0.188 177.808 177.584 0.060 0.000 1.585 193 A CA 0.524 52.589 52.037 0.046 0.000 0.641 193 A CB -2.244 16.787 19.000 0.051 0.000 2.282 193 A HN 2.064 nan 8.150 nan 0.000 0.449 194 S N 0.087 115.857 115.700 0.117 0.000 2.541 194 S HA 0.503 5.007 4.470 0.057 0.000 0.283 194 S C 1.362 176.002 174.600 0.067 0.000 1.196 194 S CA 0.096 58.351 58.200 0.093 0.000 1.062 194 S CB 1.598 64.898 63.200 0.167 0.000 1.009 194 S HN 0.926 nan 8.310 nan 0.000 0.502 195 R N 1.283 121.704 120.500 -0.132 0.000 2.191 195 R HA -0.256 4.118 4.340 0.057 0.000 0.248 195 R C 1.066 177.287 176.300 -0.131 0.000 1.127 195 R CA 2.305 58.282 56.100 -0.204 0.000 0.943 195 R CB -0.602 29.476 30.300 -0.371 0.000 0.891 195 R HN 0.772 nan 8.270 nan 0.000 0.439 196 Y N -1.203 119.084 120.300 -0.021 0.000 2.569 196 Y HA -0.103 4.481 4.550 0.056 0.000 0.293 196 Y C 1.219 176.820 175.900 -0.497 0.000 1.144 196 Y CA 0.651 58.585 58.100 -0.277 0.000 1.321 196 Y CB -0.172 37.997 38.460 -0.484 0.000 0.982 196 Y HN 0.113 nan 8.280 nan 0.000 0.558 197 F N -0.647 119.486 119.950 0.304 0.000 2.688 197 F HA 0.272 4.832 4.527 0.055 0.000 0.310 197 F C 0.581 176.552 175.800 0.286 0.000 1.098 197 F CA -1.039 57.148 58.000 0.312 0.000 1.228 197 F CB 0.051 39.166 39.000 0.190 0.000 1.042 197 F HN -0.338 nan 8.300 nan 0.000 0.557 198 K N 1.394 121.939 120.400 0.243 0.000 2.368 198 K HA 0.360 4.715 4.320 0.057 0.000 0.282 198 K C 0.801 177.320 176.600 -0.134 0.000 1.035 198 K CA -0.197 56.123 56.287 0.055 0.000 0.973 198 K CB 0.684 33.167 32.500 -0.028 0.000 0.957 198 K HN 0.229 nan 8.250 nan 0.000 0.474 199 G N 3.257 111.860 108.800 -0.328 0.000 2.572 199 G HA2 0.105 4.099 3.960 0.057 0.000 0.261 199 G HA3 0.105 4.099 3.960 0.057 0.000 0.261 199 G C -1.782 172.673 174.900 -0.741 0.000 1.197 199 G CA -1.389 43.149 45.100 -0.937 0.000 0.870 199 G HN 0.349 nan 8.290 nan 0.000 0.548 200 P HA -0.162 nan 4.420 nan 0.000 0.216 200 P C 1.932 179.142 177.300 -0.150 0.000 1.150 200 P CA 1.607 64.440 63.100 -0.445 0.000 0.843 200 P CB 0.198 31.627 31.700 -0.451 0.000 0.787 201 E N 0.295 120.409 120.200 -0.143 0.000 2.097 201 E HA -0.191 4.193 4.350 0.057 0.000 0.196 201 E C 1.949 178.491 176.600 -0.097 0.000 1.000 201 E CA 1.393 57.762 56.400 -0.052 0.000 0.804 201 E CB -1.471 28.128 29.700 -0.169 0.000 0.740 201 E HN 0.293 nan 8.360 nan 0.000 0.454 202 L N 0.376 121.484 121.223 -0.193 0.000 2.109 202 L HA -0.063 4.311 4.340 0.057 0.000 0.207 202 L C 2.798 179.624 176.870 -0.072 0.000 1.086 202 L CA 0.743 55.496 54.840 -0.145 0.000 0.760 202 L CB -0.450 41.487 42.059 -0.202 0.000 0.910 202 L HN 0.057 nan 8.230 nan 0.000 0.437 203 L N -0.083 121.084 121.223 -0.092 0.000 2.376 203 L HA -0.065 4.309 4.340 0.057 0.000 0.219 203 L C 1.814 178.677 176.870 -0.012 0.000 1.133 203 L CA 0.458 55.271 54.840 -0.046 0.000 0.816 203 L CB -0.225 41.785 42.059 -0.082 0.000 0.933 203 L HN 0.265 nan 8.230 nan 0.000 0.449 204 V N -5.346 114.563 119.914 -0.009 0.000 3.319 204 V HA 0.266 4.420 4.120 0.057 0.000 0.317 204 V C -0.052 176.038 176.094 -0.007 0.000 1.411 204 V CA -0.237 62.059 62.300 -0.006 0.000 1.112 204 V CB -0.041 31.786 31.823 0.005 0.000 1.031 204 V HN 0.344 nan 8.190 nan 0.000 0.448 205 D N -0.007 120.396 120.400 0.007 0.000 2.907 205 D HA -0.197 4.477 4.640 0.057 0.000 0.226 205 D C -0.056 176.258 176.300 0.022 0.000 1.141 205 D CA 1.229 55.242 54.000 0.023 0.000 0.779 205 D CB -1.334 39.479 40.800 0.023 0.000 1.095 205 D HN 0.664 nan 8.370 nan 0.000 0.430 206 L N 0.655 121.883 121.223 0.008 0.000 2.325 206 L HA 0.177 4.551 4.340 0.057 0.000 0.284 206 L C 1.299 178.228 176.870 0.099 0.000 1.089 206 L CA -0.058 54.776 54.840 -0.010 0.000 0.836 206 L CB 0.526 42.516 42.059 -0.116 0.000 1.184 206 L HN 0.067 nan 8.230 nan 0.000 0.444 207 Q N 1.437 121.284 119.800 0.077 0.000 2.269 207 Q HA -0.051 4.323 4.340 0.057 0.000 0.201 207 Q C 0.044 176.021 176.000 -0.037 0.000 0.946 207 Q CA 0.824 56.680 55.803 0.088 0.000 0.877 207 Q CB 0.264 29.013 28.738 0.018 0.000 0.963 207 Q HN 0.805 nan 8.270 nan 0.000 0.472 208 D N 0.518 120.901 120.400 -0.028 0.000 3.085 208 D HA -0.031 4.643 4.640 0.057 0.000 0.243 208 D C -0.071 176.230 176.300 0.003 0.000 1.232 208 D CA -0.325 53.659 54.000 -0.027 0.000 0.913 208 D CB -0.904 39.902 40.800 0.010 0.000 1.108 208 D HN 0.179 nan 8.370 nan 0.000 0.468 209 Y N -0.026 120.280 120.300 0.011 0.000 2.282 209 Y HA 0.493 5.076 4.550 0.055 0.000 0.335 209 Y C 0.326 176.191 175.900 -0.059 0.000 1.335 209 Y CA -1.006 56.992 58.100 -0.170 0.000 1.529 209 Y CB 0.333 38.660 38.460 -0.223 0.000 1.429 209 Y HN 0.099 nan 8.280 nan 0.000 0.563 210 D N -2.868 117.582 120.400 0.083 0.000 3.158 210 D HA 0.172 4.846 4.640 0.057 0.000 0.314 210 D C 0.255 176.385 176.300 -0.284 0.000 1.308 210 D CA -0.685 53.142 54.000 -0.288 0.000 1.001 210 D CB -0.067 40.367 40.800 -0.610 0.000 1.389 210 D HN 0.354 nan 8.370 nan 0.000 0.595 211 Y N 0.420 120.509 120.300 -0.351 0.000 2.298 211 Y HA -0.117 4.471 4.550 0.063 0.000 0.287 211 Y C 2.634 178.350 175.900 -0.308 0.000 1.164 211 Y CA 1.485 59.265 58.100 -0.532 0.000 1.229 211 Y CB -1.085 36.823 38.460 -0.919 0.000 0.977 211 Y HN 0.402 nan 8.280 nan 0.000 0.538 212 S N -0.078 115.628 115.700 0.010 0.000 2.440 212 S HA -0.214 4.290 4.470 0.057 0.000 0.238 212 S C 1.959 176.632 174.600 0.122 0.000 1.010 212 S CA 1.137 59.398 58.200 0.102 0.000 0.972 212 S CB -0.896 62.408 63.200 0.174 0.000 0.774 212 S HN 0.436 nan 8.310 nan 0.000 0.501 213 L N 2.604 123.862 121.223 0.059 0.000 2.042 213 L HA -0.109 4.265 4.340 0.057 0.000 0.210 213 L C 1.607 178.550 176.870 0.122 0.000 1.076 213 L CA 2.089 56.940 54.840 0.019 0.000 0.749 213 L CB -0.850 41.116 42.059 -0.156 0.000 0.893 213 L HN 0.101 nan 8.230 nan 0.000 0.432 214 D N -0.781 119.707 120.400 0.148 0.000 2.218 214 D HA -0.155 4.519 4.640 0.057 0.000 0.204 214 D C 2.130 178.531 176.300 0.169 0.000 0.976 214 D CA 1.074 55.184 54.000 0.183 0.000 0.853 214 D CB -0.077 40.900 40.800 0.295 0.000 0.939 214 D HN 0.366 nan 8.370 nan 0.000 0.481 215 M N -0.708 119.002 119.600 0.183 0.000 2.319 215 M HA -0.083 4.432 4.480 0.057 0.000 0.265 215 M C 2.019 178.380 176.300 0.103 0.000 1.068 215 M CA 0.547 55.921 55.300 0.124 0.000 1.118 215 M CB -0.897 31.775 32.600 0.120 0.000 1.395 215 M HN 0.303 nan 8.290 nan 0.000 0.435 216 W N 1.122 122.434 121.300 0.019 0.000 2.409 216 W HA -0.099 4.595 4.660 0.056 0.000 0.299 216 W C 1.883 178.449 176.519 0.078 0.000 1.203 216 W CA 1.450 58.808 57.345 0.023 0.000 1.298 216 W CB -0.364 29.103 29.460 0.011 0.000 1.127 216 W HN 0.179 nan 8.180 nan 0.000 0.528 217 S N 1.674 117.565 115.700 0.318 0.000 2.359 217 S HA -0.256 4.248 4.470 0.057 0.000 0.224 217 S C 1.787 176.465 174.600 0.129 0.000 1.035 217 S CA 1.733 60.110 58.200 0.295 0.000 1.018 217 S CB -0.931 62.401 63.200 0.220 0.000 0.876 217 S HN 0.298 nan 8.310 nan 0.000 0.448 218 L N 2.014 123.254 121.223 0.029 0.000 2.046 218 L HA -0.006 4.368 4.340 0.057 0.000 0.208 218 L C 2.285 179.119 176.870 -0.060 0.000 1.077 218 L CA 1.997 56.822 54.840 -0.026 0.000 0.747 218 L CB -1.208 40.829 42.059 -0.037 0.000 0.896 218 L HN 0.311 nan 8.230 nan 0.000 0.432 219 G N -1.243 107.450 108.800 -0.179 0.000 2.440 219 G HA2 -0.286 3.708 3.960 0.057 0.000 0.218 219 G HA3 -0.286 3.708 3.960 0.057 0.000 0.218 219 G C 1.578 176.302 174.900 -0.292 0.000 1.154 219 G CA 1.026 45.934 45.100 -0.320 0.000 0.767 219 G HN 0.550 nan 8.290 nan 0.000 0.552 220 C N 0.322 119.487 119.300 -0.224 0.000 2.429 220 C HA 0.013 4.507 4.460 0.057 0.000 0.277 220 C C 2.991 178.016 174.990 0.059 0.000 1.262 220 C CA 1.095 60.067 59.018 -0.075 0.000 1.733 220 C CB -0.867 26.985 27.740 0.186 0.000 2.010 220 C HN 0.469 nan 8.230 nan 0.000 0.483 221 M N -0.580 119.128 119.600 0.179 0.000 2.086 221 M HA -0.130 4.384 4.480 0.057 0.000 0.261 221 M C 2.106 178.422 176.300 0.027 0.000 1.067 221 M CA 1.842 57.235 55.300 0.155 0.000 1.116 221 M CB -0.570 32.061 32.600 0.053 0.000 1.348 221 M HN 0.417 nan 8.290 nan 0.000 0.407 222 F N 1.191 121.034 119.950 -0.179 0.000 2.102 222 F HA -0.170 4.402 4.527 0.075 0.000 0.298 222 F C 2.378 177.973 175.800 -0.342 0.000 1.105 222 F CA 1.510 59.364 58.000 -0.243 0.000 1.239 222 F CB -0.663 38.177 39.000 -0.266 0.000 0.991 222 F HN 0.069 nan 8.300 nan 0.000 0.474 223 A N 0.216 122.720 122.820 -0.527 0.000 1.908 223 A HA -0.074 4.280 4.320 0.057 0.000 0.218 223 A C 2.537 179.873 177.584 -0.413 0.000 1.181 223 A CA 1.742 53.325 52.037 -0.757 0.000 0.627 223 A CB -1.808 16.452 19.000 -1.234 0.000 0.818 223 A HN 0.510 nan 8.150 nan 0.000 0.445 224 G N -0.669 108.014 108.800 -0.194 0.000 2.418 224 G HA2 -0.225 3.769 3.960 0.057 0.000 0.217 224 G HA3 -0.225 3.769 3.960 0.057 0.000 0.217 224 G C 1.648 176.528 174.900 -0.033 0.000 1.158 224 G CA 1.257 46.368 45.100 0.019 0.000 0.771 224 G HN 0.489 nan 8.290 nan 0.000 0.545 225 M N 0.474 119.968 119.600 -0.178 0.000 2.077 225 M HA 0.065 4.579 4.480 0.057 0.000 0.261 225 M C 2.675 178.791 176.300 -0.306 0.000 1.070 225 M CA 1.515 56.677 55.300 -0.230 0.000 1.125 225 M CB -0.472 31.940 32.600 -0.314 0.000 1.339 225 M HN 0.425 nan 8.290 nan 0.000 0.409 226 I N -2.636 117.586 120.570 -0.580 0.000 2.493 226 I HA -0.156 4.048 4.170 0.057 0.000 0.254 226 I C 1.391 177.171 176.117 -0.561 0.000 1.160 226 I CA 1.490 62.385 61.300 -0.675 0.000 1.445 226 I CB -0.423 36.940 38.000 -1.062 0.000 1.086 226 I HN 0.053 nan 8.210 nan 0.000 0.433 227 F N 1.817 121.621 119.950 -0.243 0.000 2.765 227 F HA 0.339 4.901 4.527 0.058 0.000 0.302 227 F C 0.634 176.420 175.800 -0.024 0.000 1.111 227 F CA -0.389 57.563 58.000 -0.080 0.000 1.359 227 F CB -0.031 38.979 39.000 0.017 0.000 1.097 227 F HN 0.006 nan 8.300 nan 0.000 0.577 228 R N 0.950 121.502 120.500 0.087 0.000 3.336 228 R HA -0.209 4.165 4.340 0.057 0.000 0.260 228 R C -0.731 175.623 176.300 0.090 0.000 1.032 228 R CA 0.359 56.509 56.100 0.083 0.000 0.693 228 R CB -2.511 27.839 30.300 0.083 0.000 1.134 228 R HN 0.334 nan 8.270 nan 0.000 0.433 229 K N 0.898 121.361 120.400 0.105 0.000 2.345 229 K HA 0.361 4.715 4.320 0.057 0.000 0.255 229 K C -0.099 176.517 176.600 0.025 0.000 0.934 229 K CA -0.739 55.568 56.287 0.034 0.000 0.801 229 K CB 2.042 34.544 32.500 0.004 0.000 1.137 229 K HN -0.088 nan 8.250 nan 0.000 0.424 230 E N 3.996 124.165 120.200 -0.052 0.000 2.267 230 E HA 0.276 4.660 4.350 0.057 0.000 0.248 230 E C -2.237 174.216 176.600 -0.245 0.000 0.899 230 E CA -1.629 54.750 56.400 -0.035 0.000 0.764 230 E CB 1.684 31.408 29.700 0.041 0.000 1.227 230 E HN 0.515 nan 8.360 nan 0.000 0.421 231 P HA 0.325 nan 4.420 nan 0.000 0.304 231 P C 0.636 177.831 177.300 -0.175 0.000 1.310 231 P CA -0.583 62.423 63.100 -0.156 0.000 0.796 231 P CB 1.080 32.605 31.700 -0.292 0.000 1.297 232 F N -0.289 119.484 119.950 -0.295 0.000 2.128 232 F HA 0.133 4.698 4.527 0.062 0.000 0.295 232 F C 0.709 176.209 175.800 -0.500 0.000 1.100 232 F CA 0.850 58.566 58.000 -0.474 0.000 1.260 232 F CB -0.177 38.420 39.000 -0.672 0.000 1.009 232 F HN -0.024 nan 8.300 nan 0.000 0.476 233 F N 0.569 120.484 119.950 -0.057 0.000 2.303 233 F HA 0.189 4.748 4.527 0.054 0.000 0.368 233 F C -0.765 175.031 175.800 -0.007 0.000 1.105 233 F CA -0.963 57.004 58.000 -0.055 0.000 1.153 233 F CB -0.282 38.783 39.000 0.108 0.000 1.362 233 F HN -0.141 nan 8.300 nan 0.000 0.511 234 Y N 2.977 123.229 120.300 -0.080 0.000 2.802 234 Y HA 0.577 5.161 4.550 0.056 0.000 0.330 234 Y C 0.430 176.335 175.900 0.010 0.000 1.193 234 Y CA -1.206 56.803 58.100 -0.152 0.000 1.427 234 Y CB 0.196 38.511 38.460 -0.243 0.000 1.357 234 Y HN 0.542 nan 8.280 nan 0.000 0.501 235 G N 2.136 110.940 108.800 0.007 0.000 2.437 235 G HA2 0.263 4.257 3.960 0.057 0.000 0.319 235 G HA3 0.263 4.257 3.960 0.057 0.000 0.319 235 G C 0.082 174.893 174.900 -0.148 0.000 1.158 235 G CA -0.549 44.467 45.100 -0.140 0.000 0.899 235 G HN 0.786 nan 8.290 nan 0.000 0.502 236 H N -1.038 117.966 119.070 -0.112 0.000 2.547 236 H HA 0.223 4.814 4.556 0.057 0.000 0.272 236 H C 0.094 175.384 175.328 -0.064 0.000 0.971 236 H CA 0.526 56.510 56.048 -0.107 0.000 1.245 236 H CB 0.254 29.955 29.762 -0.103 0.000 1.440 236 H HN 0.515 nan 8.280 nan 0.000 0.540 237 D N -1.791 118.699 120.400 0.149 0.000 2.626 237 D HA 0.131 4.805 4.640 0.057 0.000 0.278 237 D C 0.286 176.588 176.300 0.005 0.000 1.211 237 D CA -0.916 53.136 54.000 0.088 0.000 0.903 237 D CB 0.296 41.177 40.800 0.136 0.000 1.408 237 D HN -0.127 nan 8.370 nan 0.000 0.454 238 N N -0.433 118.256 118.700 -0.018 0.000 2.192 238 N HA -0.172 4.602 4.740 0.057 0.000 0.188 238 N C 1.290 176.863 175.510 0.106 0.000 1.013 238 N CA 1.256 54.311 53.050 0.009 0.000 0.863 238 N CB -0.517 37.968 38.487 -0.002 0.000 0.990 238 N HN 0.528 nan 8.380 nan 0.000 0.430 239 H N -0.729 118.330 119.070 -0.019 0.000 2.363 239 H HA -0.056 4.534 4.556 0.056 0.000 0.301 239 H C 1.267 176.562 175.328 -0.056 0.000 1.074 239 H CA 0.800 56.835 56.048 -0.021 0.000 1.354 239 H CB 0.175 29.944 29.762 0.010 0.000 1.397 239 H HN 0.168 nan 8.280 nan 0.000 0.516 240 D N 0.343 120.753 120.400 0.016 0.000 2.219 240 D HA -0.152 4.522 4.640 0.057 0.000 0.205 240 D C 2.264 178.482 176.300 -0.136 0.000 0.970 240 D CA 0.680 54.567 54.000 -0.188 0.000 0.851 240 D CB 0.127 40.484 40.800 -0.738 0.000 0.943 240 D HN 0.150 nan 8.370 nan 0.000 0.488 241 Q N -0.093 119.662 119.800 -0.075 0.000 2.050 241 Q HA -0.091 4.283 4.340 0.057 0.000 0.202 241 Q C 1.970 177.936 176.000 -0.057 0.000 0.980 241 Q CA 1.079 56.860 55.803 -0.037 0.000 0.840 241 Q CB -0.651 28.078 28.738 -0.016 0.000 0.898 241 Q HN 0.395 nan 8.270 nan 0.000 0.424 242 L N -0.580 120.615 121.223 -0.047 0.000 2.093 242 L HA -0.078 4.296 4.340 0.057 0.000 0.208 242 L C 2.042 178.894 176.870 -0.030 0.000 1.085 242 L CA 1.375 56.184 54.840 -0.053 0.000 0.755 242 L CB -0.627 41.409 42.059 -0.037 0.000 0.904 242 L HN 0.142 nan 8.230 nan 0.000 0.435 243 V N -0.193 119.707 119.914 -0.024 0.000 2.295 243 V HA -0.268 3.886 4.120 0.057 0.000 0.246 243 V C 2.695 178.767 176.094 -0.036 0.000 1.049 243 V CA 1.724 64.020 62.300 -0.007 0.000 1.024 243 V CB -0.777 31.041 31.823 -0.009 0.000 0.648 243 V HN 0.404 nan 8.190 nan 0.000 0.447 244 K N -0.156 120.219 120.400 -0.042 0.000 2.103 244 K HA -0.075 4.279 4.320 0.057 0.000 0.207 244 K C 2.007 178.624 176.600 0.029 0.000 1.048 244 K CA 1.509 57.799 56.287 0.005 0.000 0.930 244 K CB -0.499 32.043 32.500 0.069 0.000 0.716 244 K HN 0.449 nan 8.250 nan 0.000 0.444 245 I N 0.811 121.302 120.570 -0.131 0.000 2.202 245 I HA -0.235 3.969 4.170 0.057 0.000 0.242 245 I C 2.450 178.577 176.117 0.016 0.000 1.091 245 I CA 1.090 62.220 61.300 -0.283 0.000 1.368 245 I CB -0.433 37.354 38.000 -0.355 0.000 1.058 245 I HN 0.034 nan 8.210 nan 0.000 0.410 246 A N 0.727 123.601 122.820 0.090 0.000 1.978 246 A HA -0.210 4.144 4.320 0.057 0.000 0.220 246 A C 2.178 179.821 177.584 0.100 0.000 1.170 246 A CA 1.491 53.645 52.037 0.196 0.000 0.636 246 A CB -0.472 18.643 19.000 0.192 0.000 0.810 246 A HN 0.335 nan 8.150 nan 0.000 0.448 247 K N -0.585 119.765 120.400 -0.084 0.000 2.574 247 K HA 0.062 4.416 4.320 0.057 0.000 0.193 247 K C 1.210 177.794 176.600 -0.027 0.000 1.035 247 K CA 0.869 56.992 56.287 -0.272 0.000 0.982 247 K CB 0.021 32.279 32.500 -0.403 0.000 0.795 247 K HN 0.418 nan 8.250 nan 0.000 0.491 248 V N 0.286 120.251 119.914 0.083 0.000 2.840 248 V HA -0.036 4.118 4.120 0.057 0.000 0.234 248 V C 1.784 177.880 176.094 0.004 0.000 1.159 248 V CA 0.434 62.806 62.300 0.121 0.000 1.194 248 V CB 0.009 32.017 31.823 0.308 0.000 0.971 248 V HN 0.150 nan 8.190 nan 0.000 0.494 249 L N 0.712 121.956 121.223 0.035 0.000 2.395 249 L HA 0.372 4.746 4.340 0.057 0.000 0.218 249 L C 1.105 178.054 176.870 0.132 0.000 1.130 249 L CA 1.011 55.842 54.840 -0.015 0.000 0.826 249 L CB -0.884 41.045 42.059 -0.217 0.000 0.941 249 L HN 0.580 nan 8.230 nan 0.000 0.451 250 G N 0.178 109.091 108.800 0.188 0.000 2.692 250 G HA2 -0.235 3.759 3.960 0.057 0.000 0.686 250 G HA3 -0.235 3.759 3.960 0.057 0.000 0.686 250 G C 0.557 175.607 174.900 0.250 0.000 1.243 250 G CA -0.146 45.075 45.100 0.202 0.000 0.782 250 G HN 0.187 nan 8.290 nan 0.000 0.625 251 T N -1.907 112.746 114.554 0.166 0.000 2.985 251 T HA 0.024 4.409 4.350 0.057 0.000 0.266 251 T C 1.556 176.275 174.700 0.032 0.000 1.076 251 T CA 1.871 64.019 62.100 0.080 0.000 1.135 251 T CB -0.030 68.862 68.868 0.040 0.000 0.890 251 T HN 0.511 nan 8.240 nan 0.000 0.480 252 D N 2.071 122.509 120.400 0.064 0.000 2.104 252 D HA -0.062 4.612 4.640 0.057 0.000 0.194 252 D C 2.436 178.772 176.300 0.060 0.000 0.994 252 D CA 1.622 55.652 54.000 0.050 0.000 0.830 252 D CB -0.838 39.998 40.800 0.061 0.000 0.959 252 D HN 0.572 nan 8.370 nan 0.000 0.452 253 G N 0.986 109.872 108.800 0.143 0.000 2.422 253 G HA2 -0.218 3.776 3.960 0.057 0.000 0.218 253 G HA3 -0.218 3.776 3.960 0.057 0.000 0.218 253 G C 1.631 176.460 174.900 -0.119 0.000 1.146 253 G CA 0.505 45.737 45.100 0.220 0.000 0.769 253 G HN 0.209 nan 8.290 nan 0.000 0.547 254 L N 1.188 122.115 121.223 -0.492 0.000 2.027 254 L HA 0.067 4.441 4.340 0.057 0.000 0.206 254 L C 2.305 179.038 176.870 -0.229 0.000 1.074 254 L CA 2.062 56.442 54.840 -0.767 0.000 0.745 254 L CB -1.013 40.692 42.059 -0.591 0.000 0.898 254 L HN 0.196 nan 8.230 nan 0.000 0.433 255 N N -0.171 118.458 118.700 -0.118 0.000 2.104 255 N HA -0.162 4.612 4.740 0.057 0.000 0.190 255 N C 1.855 177.355 175.510 -0.017 0.000 1.024 255 N CA 1.646 54.664 53.050 -0.054 0.000 0.853 255 N CB -0.396 38.071 38.487 -0.034 0.000 1.008 255 N HN 0.533 nan 8.380 nan 0.000 0.424 256 A N -0.016 122.812 122.820 0.013 0.000 1.902 256 A HA -0.200 4.154 4.320 0.057 0.000 0.217 256 A C 2.054 179.696 177.584 0.098 0.000 1.181 256 A CA 1.190 53.257 52.037 0.049 0.000 0.623 256 A CB -0.988 18.059 19.000 0.077 0.000 0.818 256 A HN 0.464 nan 8.150 nan 0.000 0.443 257 Y N 0.766 121.056 120.300 -0.018 0.000 2.114 257 Y HA -0.185 4.400 4.550 0.057 0.000 0.284 257 Y C 1.970 177.940 175.900 0.115 0.000 1.143 257 Y CA 1.823 59.967 58.100 0.073 0.000 1.135 257 Y CB -0.556 37.901 38.460 -0.005 0.000 0.980 257 Y HN 0.222 nan 8.280 nan 0.000 0.499 258 L N 0.174 121.361 121.223 -0.060 0.000 2.083 258 L HA -0.272 4.102 4.340 0.057 0.000 0.209 258 L C 2.093 178.911 176.870 -0.088 0.000 1.083 258 L CA 1.508 56.270 54.840 -0.131 0.000 0.752 258 L CB -0.698 41.311 42.059 -0.082 0.000 0.899 258 L HN 0.276 nan 8.230 nan 0.000 0.433 259 N N 0.253 118.917 118.700 -0.061 0.000 2.270 259 N HA -0.169 4.605 4.740 0.057 0.000 0.181 259 N C 1.762 177.209 175.510 -0.105 0.000 1.016 259 N CA 0.951 53.963 53.050 -0.064 0.000 0.870 259 N CB -0.120 38.341 38.487 -0.044 0.000 0.979 259 N HN 0.376 nan 8.380 nan 0.000 0.431 260 K N 0.210 120.521 120.400 -0.148 0.000 2.097 260 K HA -0.098 4.256 4.320 0.057 0.000 0.205 260 K C 0.444 176.738 176.600 -0.510 0.000 1.050 260 K CA 1.122 57.213 56.287 -0.325 0.000 0.938 260 K CB 0.005 32.267 32.500 -0.396 0.000 0.718 260 K HN 0.151 nan 8.250 nan 0.000 0.442 261 Y N 0.376 120.592 120.300 -0.140 0.000 2.607 261 Y HA 0.281 4.863 4.550 0.055 0.000 0.266 261 Y C -0.371 175.465 175.900 -0.108 0.000 1.178 261 Y CA -0.632 57.393 58.100 -0.125 0.000 1.226 261 Y CB 0.630 38.974 38.460 -0.194 0.000 1.144 261 Y HN -0.059 nan 8.280 nan 0.000 0.528 262 R N 0.760 121.245 120.500 -0.024 0.000 3.225 262 R HA -0.183 4.191 4.340 0.057 0.000 0.245 262 R C -1.187 175.103 176.300 -0.016 0.000 0.928 262 R CA 0.439 56.525 56.100 -0.024 0.000 0.632 262 R CB -2.425 27.864 30.300 -0.018 0.000 1.038 262 R HN 0.423 nan 8.270 nan 0.000 0.461 263 I N 0.128 120.678 120.570 -0.034 0.000 2.441 263 I HA 0.243 4.447 4.170 0.057 0.000 0.295 263 I C 0.481 176.570 176.117 -0.047 0.000 0.994 263 I CA -0.660 60.614 61.300 -0.043 0.000 1.144 263 I CB 1.900 39.853 38.000 -0.077 0.000 1.314 263 I HN 0.123 nan 8.210 nan 0.000 0.445 264 E N 5.175 125.353 120.200 -0.037 0.000 2.145 264 E HA 0.365 4.749 4.350 0.057 0.000 0.270 264 E C -1.105 175.472 176.600 -0.039 0.000 0.906 264 E CA -0.972 55.406 56.400 -0.036 0.000 0.761 264 E CB 2.212 31.895 29.700 -0.027 0.000 1.116 264 E HN 0.264 nan 8.360 nan 0.000 0.408 265 L N 3.106 124.300 121.223 -0.049 0.000 2.439 265 L HA 0.043 4.417 4.340 0.057 0.000 0.269 265 L C 0.168 177.004 176.870 -0.057 0.000 1.179 265 L CA 0.355 55.159 54.840 -0.061 0.000 0.828 265 L CB 0.355 42.367 42.059 -0.077 0.000 1.106 265 L HN 0.459 nan 8.230 nan 0.000 0.467 266 D N 5.014 125.375 120.400 -0.065 0.000 2.424 266 D HA 0.037 4.711 4.640 0.057 0.000 0.244 266 D C -1.478 174.786 176.300 -0.060 0.000 1.134 266 D CA -1.041 52.933 54.000 -0.043 0.000 0.881 266 D CB 0.929 41.720 40.800 -0.015 0.000 1.191 266 D HN 0.354 nan 8.370 nan 0.000 0.445 267 P HA -0.245 nan 4.420 nan 0.000 0.217 267 P C 1.388 178.667 177.300 -0.035 0.000 1.158 267 P CA 1.528 64.610 63.100 -0.030 0.000 0.887 267 P CB 0.296 31.989 31.700 -0.013 0.000 0.792 268 Q N -1.001 118.786 119.800 -0.022 0.000 2.050 268 Q HA -0.201 4.173 4.340 0.057 0.000 0.202 268 Q C 2.037 177.993 176.000 -0.073 0.000 0.980 268 Q CA 1.320 57.118 55.803 -0.008 0.000 0.840 268 Q CB -0.718 28.055 28.738 0.058 0.000 0.898 268 Q HN 0.082 nan 8.270 nan 0.000 0.424 269 L N 1.358 122.457 121.223 -0.207 0.000 1.989 269 L HA -0.205 4.169 4.340 0.057 0.000 0.211 269 L C 2.231 178.998 176.870 -0.172 0.000 1.071 269 L CA 2.371 56.993 54.840 -0.363 0.000 0.749 269 L CB -0.784 40.938 42.059 -0.562 0.000 0.890 269 L HN 0.357 nan 8.230 nan 0.000 0.431 270 E N -0.730 119.397 120.200 -0.121 0.000 2.118 270 E HA -0.265 4.119 4.350 0.057 0.000 0.195 270 E C 2.001 178.569 176.600 -0.054 0.000 0.992 270 E CA 1.223 57.577 56.400 -0.077 0.000 0.804 270 E CB -0.143 29.520 29.700 -0.061 0.000 0.741 270 E HN 0.635 nan 8.360 nan 0.000 0.458 271 A N 0.869 123.661 122.820 -0.046 0.000 1.898 271 A HA -0.116 4.238 4.320 0.057 0.000 0.216 271 A C 2.188 179.765 177.584 -0.013 0.000 1.181 271 A CA 0.982 53.004 52.037 -0.026 0.000 0.620 271 A CB -0.545 18.448 19.000 -0.013 0.000 0.819 271 A HN 0.305 nan 8.150 nan 0.000 0.442 272 L N -0.486 120.730 121.223 -0.012 0.000 2.056 272 L HA -0.140 4.234 4.340 0.057 0.000 0.207 272 L C 2.501 179.392 176.870 0.036 0.000 1.078 272 L CA 0.932 55.783 54.840 0.018 0.000 0.749 272 L CB -0.423 41.651 42.059 0.025 0.000 0.901 272 L HN 0.247 nan 8.230 nan 0.000 0.433 273 V N -0.309 119.614 119.914 0.014 0.000 2.407 273 V HA -0.103 4.051 4.120 0.057 0.000 0.248 273 V C 1.681 177.817 176.094 0.069 0.000 1.055 273 V CA 1.268 63.605 62.300 0.062 0.000 1.049 273 V CB -1.394 30.442 31.823 0.021 0.000 0.662 273 V HN 0.700 nan 8.190 nan 0.000 0.455 274 G N 0.115 108.900 108.800 -0.025 0.000 2.564 274 G HA2 -0.340 3.654 3.960 0.057 0.000 0.273 274 G HA3 -0.340 3.654 3.960 0.057 0.000 0.273 274 G C 0.057 174.835 174.900 -0.203 0.000 1.242 274 G CA 0.587 45.613 45.100 -0.124 0.000 0.951 274 G HN 0.592 nan 8.290 nan 0.000 0.564 275 R N 0.406 120.671 120.500 -0.391 0.000 2.513 275 R HA 0.578 4.952 4.340 0.057 0.000 0.301 275 R C -1.129 174.844 176.300 -0.545 0.000 0.968 275 R CA -0.666 55.247 56.100 -0.312 0.000 0.872 275 R CB 0.988 31.186 30.300 -0.170 0.000 1.177 275 R HN 0.765 nan 8.270 nan 0.000 0.444 276 H N 0.419 119.499 119.070 0.018 0.000 2.895 276 H HA 0.232 4.822 4.556 0.057 0.000 0.373 276 H C -0.509 174.834 175.328 0.024 0.000 1.174 276 H CA -0.616 55.445 56.048 0.022 0.000 1.144 276 H CB 2.266 32.049 29.762 0.036 0.000 1.793 276 H HN 0.709 nan 8.280 nan 0.000 0.551 277 S N 1.400 117.189 115.700 0.148 0.000 2.616 277 S HA 0.361 4.865 4.470 0.057 0.000 0.277 277 S C 0.369 175.005 174.600 0.059 0.000 1.234 277 S CA -0.984 57.262 58.200 0.076 0.000 1.028 277 S CB 1.942 65.165 63.200 0.039 0.000 0.988 277 S HN 0.611 nan 8.310 nan 0.000 0.522 278 R N 1.200 121.717 120.500 0.029 0.000 2.442 278 R HA 0.173 4.547 4.340 0.057 0.000 0.291 278 R C -0.680 175.575 176.300 -0.075 0.000 1.069 278 R CA -0.180 55.910 56.100 -0.017 0.000 1.022 278 R CB 0.296 30.584 30.300 -0.021 0.000 0.976 278 R HN 0.517 nan 8.270 nan 0.000 0.443 279 K N 5.824 126.146 120.400 -0.131 0.000 2.265 279 K HA 0.333 4.687 4.320 0.057 0.000 0.267 279 K C -2.416 174.012 176.600 -0.286 0.000 0.994 279 K CA -2.397 53.782 56.287 -0.181 0.000 0.860 279 K CB 1.567 33.969 32.500 -0.163 0.000 1.099 279 K HN 0.510 nan 8.250 nan 0.000 0.448 280 P HA 0.009 nan 4.420 nan 0.000 0.265 280 P C 0.295 177.517 177.300 -0.129 0.000 1.193 280 P CA -0.051 62.936 63.100 -0.188 0.000 0.765 280 P CB 0.348 32.000 31.700 -0.081 0.000 0.823 281 W N 1.805 123.196 121.300 0.150 0.000 2.350 281 W HA -0.143 4.554 4.660 0.062 0.000 0.289 281 W C 1.786 178.481 176.519 0.293 0.000 1.215 281 W CA 0.256 57.777 57.345 0.294 0.000 1.236 281 W CB -0.722 28.909 29.460 0.286 0.000 1.130 281 W HN 0.348 nan 8.180 nan 0.000 0.541 282 L N 0.555 121.996 121.223 0.364 0.000 2.456 282 L HA -0.137 4.237 4.340 0.057 0.000 0.224 282 L C 2.067 178.987 176.870 0.084 0.000 1.148 282 L CA 0.712 55.704 54.840 0.255 0.000 0.825 282 L CB -0.591 41.563 42.059 0.160 0.000 0.937 282 L HN -0.124 nan 8.230 nan 0.000 0.450 283 K N -0.214 120.107 120.400 -0.132 0.000 2.555 283 K HA -0.009 4.345 4.320 0.057 0.000 0.193 283 K C 0.845 177.119 176.600 -0.543 0.000 1.032 283 K CA 0.791 56.854 56.287 -0.374 0.000 1.004 283 K CB -0.019 32.145 32.500 -0.560 0.000 0.804 283 K HN 0.246 nan 8.250 nan 0.000 0.496 284 F N -0.374 119.537 119.950 -0.065 0.000 2.661 284 F HA 0.281 4.842 4.527 0.056 0.000 0.306 284 F C 0.866 176.701 175.800 0.059 0.000 1.094 284 F CA -0.479 57.396 58.000 -0.209 0.000 1.254 284 F CB 0.010 38.544 39.000 -0.778 0.000 1.040 284 F HN -0.116 nan 8.300 nan 0.000 0.562 285 M N 2.244 122.032 119.600 0.313 0.000 2.235 285 M HA 0.321 4.835 4.480 0.057 0.000 0.351 285 M C -0.757 175.650 176.300 0.179 0.000 1.178 285 M CA -0.045 55.448 55.300 0.322 0.000 1.143 285 M CB 0.650 33.401 32.600 0.251 0.000 1.530 285 M HN 0.280 nan 8.290 nan 0.000 0.461 286 N N 3.218 122.018 118.700 0.167 0.000 2.853 286 N HA 0.522 5.296 4.740 0.057 0.000 0.258 286 N C -0.231 175.340 175.510 0.102 0.000 1.444 286 N CA -0.320 52.796 53.050 0.110 0.000 0.837 286 N CB 0.764 39.311 38.487 0.100 0.000 1.489 286 N HN 0.574 nan 8.380 nan 0.000 0.529 287 A N -0.557 122.308 122.820 0.076 0.000 2.084 287 A HA -0.179 4.175 4.320 0.057 0.000 0.221 287 A C 0.927 178.563 177.584 0.087 0.000 1.161 287 A CA 2.004 54.082 52.037 0.069 0.000 0.653 287 A CB -0.949 18.077 19.000 0.044 0.000 0.802 287 A HN 0.729 nan 8.150 nan 0.000 0.457 288 D N -0.317 120.142 120.400 0.098 0.000 2.213 288 D HA -0.060 4.614 4.640 0.057 0.000 0.205 288 D C 0.980 177.393 176.300 0.188 0.000 0.961 288 D CA 1.378 55.449 54.000 0.117 0.000 0.853 288 D CB -0.199 40.657 40.800 0.092 0.000 0.967 288 D HN 0.761 nan 8.370 nan 0.000 0.496 289 N N -0.293 118.501 118.700 0.156 0.000 2.328 289 N HA 0.016 4.791 4.740 0.057 0.000 0.247 289 N C 0.938 176.477 175.510 0.048 0.000 1.165 289 N CA -0.105 52.997 53.050 0.086 0.000 0.873 289 N CB 0.100 38.634 38.487 0.078 0.000 1.125 289 N HN 0.050 nan 8.380 nan 0.000 0.513 290 Q N 0.757 120.645 119.800 0.146 0.000 2.083 290 Q HA -0.176 4.198 4.340 0.057 0.000 0.198 290 Q C 1.162 177.216 176.000 0.091 0.000 0.969 290 Q CA 1.200 57.068 55.803 0.108 0.000 0.838 290 Q CB -0.180 28.628 28.738 0.116 0.000 0.900 290 Q HN 0.729 nan 8.270 nan 0.000 0.436 291 H N -0.616 118.454 119.070 0.001 0.000 2.562 291 H HA 0.027 4.618 4.556 0.059 0.000 0.274 291 H C 0.884 176.203 175.328 -0.015 0.000 1.038 291 H CA 0.502 56.549 56.048 -0.002 0.000 1.161 291 H CB -0.027 29.738 29.762 0.005 0.000 1.318 291 H HN 0.356 nan 8.280 nan 0.000 0.617 292 L N -0.296 120.699 121.223 -0.380 0.000 3.128 292 L HA 0.169 4.543 4.340 0.057 0.000 0.277 292 L C 0.544 177.242 176.870 -0.287 0.000 1.171 292 L CA -0.007 54.604 54.840 -0.383 0.000 1.008 292 L CB 1.076 42.819 42.059 -0.527 0.000 1.442 292 L HN -0.052 nan 8.230 nan 0.000 0.584 293 V N 1.173 120.943 119.914 -0.239 0.000 2.838 293 V HA 0.124 4.278 4.120 0.057 0.000 0.356 293 V C 0.939 176.966 176.094 -0.112 0.000 1.302 293 V CA -0.301 61.842 62.300 -0.262 0.000 1.495 293 V CB -0.440 31.227 31.823 -0.261 0.000 1.505 293 V HN 0.358 nan 8.190 nan 0.000 0.574 294 S N 1.445 117.109 115.700 -0.060 0.000 2.589 294 S HA 0.243 4.748 4.470 0.057 0.000 0.265 294 S C -1.422 173.186 174.600 0.014 0.000 1.342 294 S CA -0.733 57.470 58.200 0.005 0.000 1.005 294 S CB 0.663 63.889 63.200 0.043 0.000 0.909 294 S HN 0.282 nan 8.310 nan 0.000 0.555 295 P HA -0.084 nan 4.420 nan 0.000 0.218 295 P C 1.386 178.730 177.300 0.073 0.000 1.148 295 P CA 1.030 64.164 63.100 0.057 0.000 0.822 295 P CB 0.063 31.800 31.700 0.062 0.000 0.784 296 E N -0.534 119.731 120.200 0.110 0.000 2.072 296 E HA -0.101 4.283 4.350 0.057 0.000 0.191 296 E C 2.078 178.707 176.600 0.049 0.000 0.985 296 E CA 1.323 57.837 56.400 0.191 0.000 0.801 296 E CB -0.824 29.039 29.700 0.272 0.000 0.750 296 E HN 0.156 nan 8.360 nan 0.000 0.452 297 A N 1.550 124.351 122.820 -0.033 0.000 1.902 297 A HA -0.148 4.206 4.320 0.057 0.000 0.217 297 A C 2.189 179.622 177.584 -0.251 0.000 1.181 297 A CA 1.004 52.829 52.037 -0.353 0.000 0.623 297 A CB -0.394 18.477 19.000 -0.215 0.000 0.818 297 A HN 0.112 nan 8.150 nan 0.000 0.443 298 I N 0.318 120.778 120.570 -0.184 0.000 2.226 298 I HA -0.205 3.999 4.170 0.057 0.000 0.245 298 I C 2.159 178.175 176.117 -0.169 0.000 1.100 298 I CA 2.113 63.297 61.300 -0.194 0.000 1.374 298 I CB -1.477 36.517 38.000 -0.010 0.000 1.057 298 I HN 0.453 nan 8.210 nan 0.000 0.413 299 D N 0.539 120.918 120.400 -0.034 0.000 2.123 299 D HA -0.280 4.394 4.640 0.057 0.000 0.196 299 D C 2.193 178.466 176.300 -0.046 0.000 0.992 299 D CA 1.164 55.194 54.000 0.050 0.000 0.833 299 D CB -0.128 40.794 40.800 0.203 0.000 0.954 299 D HN 0.197 nan 8.370 nan 0.000 0.455 300 F N 0.567 120.241 119.950 -0.461 0.000 2.113 300 F HA -0.061 4.494 4.527 0.047 0.000 0.297 300 F C 1.882 177.379 175.800 -0.505 0.000 1.103 300 F CA 0.910 58.443 58.000 -0.778 0.000 1.248 300 F CB -0.784 37.461 39.000 -1.259 0.000 0.999 300 F HN 0.092 nan 8.300 nan 0.000 0.475 301 L N 0.914 121.764 121.223 -0.621 0.000 2.042 301 L HA -0.202 4.172 4.340 0.057 0.000 0.210 301 L C 1.963 178.406 176.870 -0.712 0.000 1.076 301 L CA 2.471 56.880 54.840 -0.720 0.000 0.749 301 L CB -1.321 40.291 42.059 -0.746 0.000 0.893 301 L HN 0.272 nan 8.230 nan 0.000 0.432 302 D N -0.664 119.415 120.400 -0.535 0.000 2.144 302 D HA -0.212 4.462 4.640 0.057 0.000 0.199 302 D C 1.901 178.152 176.300 -0.081 0.000 0.984 302 D CA 1.353 55.257 54.000 -0.160 0.000 0.834 302 D CB 0.017 40.881 40.800 0.106 0.000 0.955 302 D HN 0.372 nan 8.370 nan 0.000 0.465 303 K N -0.661 119.641 120.400 -0.164 0.000 2.487 303 K HA 0.096 4.450 4.320 0.057 0.000 0.192 303 K C 1.546 178.047 176.600 -0.165 0.000 1.027 303 K CA 0.155 56.386 56.287 -0.094 0.000 1.054 303 K CB 0.451 32.941 32.500 -0.017 0.000 0.824 303 K HN 0.276 nan 8.250 nan 0.000 0.510 304 L N -0.024 121.002 121.223 -0.328 0.000 2.349 304 L HA 0.109 4.483 4.340 0.057 0.000 0.200 304 L C 0.767 177.511 176.870 -0.209 0.000 1.064 304 L CA 0.166 54.814 54.840 -0.320 0.000 0.821 304 L CB 0.147 41.868 42.059 -0.564 0.000 1.027 304 L HN 0.067 nan 8.230 nan 0.000 0.476 305 L N 2.626 123.671 121.223 -0.296 0.000 2.384 305 L HA 0.181 4.555 4.340 0.057 0.000 0.258 305 L C -0.307 176.622 176.870 0.098 0.000 1.266 305 L CA -0.010 54.654 54.840 -0.294 0.000 1.162 305 L CB -0.468 41.357 42.059 -0.390 0.000 1.375 305 L HN 0.155 nan 8.230 nan 0.000 0.420 306 R N 0.638 121.276 120.500 0.229 0.000 2.670 306 R HA 0.227 4.601 4.340 0.057 0.000 0.289 306 R C 0.223 176.611 176.300 0.146 0.000 0.965 306 R CA -0.777 55.420 56.100 0.161 0.000 0.899 306 R CB 1.494 31.867 30.300 0.123 0.000 1.173 306 R HN 0.170 nan 8.270 nan 0.000 0.456 307 Y N 0.359 120.657 120.300 -0.003 0.000 2.097 307 Y HA -0.207 4.378 4.550 0.058 0.000 0.282 307 Y C 1.160 176.603 175.900 -0.762 0.000 1.152 307 Y CA 1.503 59.320 58.100 -0.472 0.000 1.136 307 Y CB -0.072 38.086 38.460 -0.503 0.000 0.975 307 Y HN 0.465 nan 8.280 nan 0.000 0.498 308 D N 0.461 120.766 120.400 -0.159 0.000 2.349 308 D HA -0.072 4.602 4.640 0.057 0.000 0.266 308 D C 1.336 177.659 176.300 0.038 0.000 1.293 308 D CA 0.124 54.170 54.000 0.076 0.000 0.926 308 D CB 0.074 41.030 40.800 0.259 0.000 1.090 308 D HN 0.469 nan 8.370 nan 0.000 0.502 309 H N 2.775 121.907 119.070 0.102 0.000 2.457 309 H HA -0.137 4.452 4.556 0.056 0.000 0.297 309 H C 0.843 176.247 175.328 0.127 0.000 1.092 309 H CA 0.908 57.011 56.048 0.091 0.000 1.309 309 H CB 0.004 29.802 29.762 0.059 0.000 1.382 309 H HN 0.541 nan 8.280 nan 0.000 0.535 310 Q N 0.481 120.095 119.800 -0.309 0.000 2.378 310 Q HA -0.031 4.343 4.340 0.057 0.000 0.205 310 Q C 1.648 177.657 176.000 0.015 0.000 0.954 310 Q CA 0.650 56.394 55.803 -0.099 0.000 0.901 310 Q CB 0.267 28.954 28.738 -0.085 0.000 0.981 310 Q HN 0.672 nan 8.270 nan 0.000 0.483 311 E N 0.363 120.587 120.200 0.040 0.000 2.318 311 E HA 0.005 4.389 4.350 0.057 0.000 0.193 311 E C 0.022 176.663 176.600 0.069 0.000 0.998 311 E CA -0.101 56.338 56.400 0.065 0.000 0.859 311 E CB 0.391 30.142 29.700 0.086 0.000 0.812 311 E HN 0.214 nan 8.360 nan 0.000 0.492 312 R N 1.092 121.639 120.500 0.078 0.000 2.734 312 R HA 0.118 4.492 4.340 0.057 0.000 0.266 312 R C 0.216 176.553 176.300 0.062 0.000 1.044 312 R CA -0.138 56.004 56.100 0.070 0.000 1.128 312 R CB 0.440 30.802 30.300 0.103 0.000 1.010 312 R HN 0.032 nan 8.270 nan 0.000 0.461 313 L N 1.505 122.755 121.223 0.045 0.000 2.483 313 L HA 0.052 4.426 4.340 0.057 0.000 0.275 313 L C 1.189 178.107 176.870 0.080 0.000 1.220 313 L CA 0.003 54.887 54.840 0.072 0.000 0.833 313 L CB 0.250 42.369 42.059 0.100 0.000 1.102 313 L HN 0.774 nan 8.230 nan 0.000 0.490 314 T N -1.121 113.482 114.554 0.080 0.000 2.847 314 T HA 0.394 4.778 4.350 0.057 0.000 0.279 314 T C 1.089 175.854 174.700 0.109 0.000 0.984 314 T CA -0.247 61.905 62.100 0.086 0.000 0.988 314 T CB 1.520 70.408 68.868 0.033 0.000 1.040 314 T HN 0.630 nan 8.240 nan 0.000 0.528 315 A N 0.459 123.366 122.820 0.145 0.000 1.902 315 A HA 0.006 4.360 4.320 0.057 0.000 0.217 315 A C 2.155 179.761 177.584 0.037 0.000 1.181 315 A CA 1.494 53.585 52.037 0.090 0.000 0.623 315 A CB -1.064 17.982 19.000 0.076 0.000 0.818 315 A HN 0.793 nan 8.150 nan 0.000 0.443 316 L N 0.010 121.265 121.223 0.054 0.000 2.046 316 L HA -0.148 4.226 4.340 0.057 0.000 0.208 316 L C 2.226 179.121 176.870 0.043 0.000 1.077 316 L CA 2.311 57.168 54.840 0.029 0.000 0.747 316 L CB -0.564 41.517 42.059 0.036 0.000 0.896 316 L HN 0.520 nan 8.230 nan 0.000 0.432 317 E N -0.671 119.568 120.200 0.066 0.000 2.051 317 E HA -0.217 4.167 4.350 0.057 0.000 0.192 317 E C 2.192 178.894 176.600 0.170 0.000 0.991 317 E CA 1.092 57.553 56.400 0.102 0.000 0.799 317 E CB -0.313 29.449 29.700 0.103 0.000 0.748 317 E HN 0.636 nan 8.360 nan 0.000 0.449 318 A N 1.179 124.118 122.820 0.198 0.000 1.908 318 A HA -0.223 4.131 4.320 0.057 0.000 0.218 318 A C 2.152 179.849 177.584 0.188 0.000 1.181 318 A CA 1.578 53.819 52.037 0.340 0.000 0.627 318 A CB -0.539 18.689 19.000 0.381 0.000 0.818 318 A HN 0.171 nan 8.150 nan 0.000 0.445 319 M N -0.109 119.494 119.600 0.005 0.000 2.279 319 M HA -0.114 4.400 4.480 0.057 0.000 0.264 319 M C 1.994 178.400 176.300 0.176 0.000 1.062 319 M CA 1.772 57.022 55.300 -0.084 0.000 1.099 319 M CB -0.466 32.005 32.600 -0.216 0.000 1.394 319 M HN 0.689 nan 8.290 nan 0.000 0.426 320 T N -3.784 110.872 114.554 0.168 0.000 3.107 320 T HA 0.004 4.388 4.350 0.057 0.000 0.249 320 T C 0.694 175.500 174.700 0.176 0.000 1.096 320 T CA -0.205 61.989 62.100 0.156 0.000 1.012 320 T CB -0.393 68.533 68.868 0.095 0.000 0.977 320 T HN 0.306 nan 8.240 nan 0.000 0.527 321 H N 2.843 122.006 119.070 0.155 0.000 2.928 321 H HA 0.108 4.689 4.556 0.042 0.000 0.338 321 H C -1.809 173.552 175.328 0.055 0.000 1.047 321 H CA -1.344 54.764 56.048 0.100 0.000 1.435 321 H CB 1.434 31.232 29.762 0.060 0.000 1.428 321 H HN -0.011 nan 8.280 nan 0.000 0.590 322 P HA -0.202 nan 4.420 nan 0.000 0.218 322 P C 1.121 178.450 177.300 0.048 0.000 1.146 322 P CA 1.142 64.219 63.100 -0.038 0.000 0.813 322 P CB -0.237 31.385 31.700 -0.129 0.000 0.778 323 Y N -0.517 119.812 120.300 0.048 0.000 2.193 323 Y HA -0.200 4.377 4.550 0.045 0.000 0.285 323 Y C 1.429 177.022 175.900 -0.511 0.000 1.166 323 Y CA 1.581 59.485 58.100 -0.326 0.000 1.181 323 Y CB -0.844 37.161 38.460 -0.758 0.000 0.976 323 Y HN -0.102 nan 8.280 nan 0.000 0.520 324 F N 0.503 120.340 119.950 -0.189 0.000 2.732 324 F HA 0.078 4.629 4.527 0.040 0.000 0.303 324 F C 2.063 177.688 175.800 -0.292 0.000 1.110 324 F CA 0.289 58.090 58.000 -0.332 0.000 1.355 324 F CB -0.566 38.272 39.000 -0.270 0.000 1.081 324 F HN 0.159 nan 8.300 nan 0.000 0.565 325 Q N 0.776 120.540 119.800 -0.059 0.000 2.112 325 Q HA -0.301 4.073 4.340 0.057 0.000 0.206 325 Q C 1.931 177.889 176.000 -0.070 0.000 0.987 325 Q CA 2.210 57.978 55.803 -0.058 0.000 0.858 325 Q CB -0.801 27.909 28.738 -0.046 0.000 0.905 325 Q HN 0.564 nan 8.270 nan 0.000 0.420 326 Q N 0.095 119.858 119.800 -0.061 0.000 2.119 326 Q HA -0.090 4.284 4.340 0.057 0.000 0.201 326 Q C 2.026 178.051 176.000 0.041 0.000 0.972 326 Q CA 1.543 57.344 55.803 -0.003 0.000 0.847 326 Q CB 0.118 28.883 28.738 0.046 0.000 0.903 326 Q HN 0.400 nan 8.270 nan 0.000 0.433 327 V N 1.033 120.939 119.914 -0.014 0.000 2.343 327 V HA -0.267 3.887 4.120 0.057 0.000 0.247 327 V C 2.357 178.301 176.094 -0.249 0.000 1.051 327 V CA 2.001 64.231 62.300 -0.117 0.000 1.036 327 V CB -0.562 31.036 31.823 -0.376 0.000 0.654 327 V HN 0.346 nan 8.190 nan 0.000 0.451 328 R N 0.174 120.477 120.500 -0.329 0.000 2.066 328 R HA -0.089 4.285 4.340 0.057 0.000 0.232 328 R C 2.503 178.748 176.300 -0.092 0.000 1.131 328 R CA 1.462 57.419 56.100 -0.238 0.000 0.955 328 R CB -0.700 29.506 30.300 -0.157 0.000 0.851 328 R HN 0.517 nan 8.270 nan 0.000 0.432 329 A N 1.482 124.262 122.820 -0.067 0.000 1.908 329 A HA -0.169 4.185 4.320 0.057 0.000 0.218 329 A C 2.399 179.965 177.584 -0.029 0.000 1.181 329 A CA 1.866 53.879 52.037 -0.039 0.000 0.627 329 A CB -0.657 18.320 19.000 -0.039 0.000 0.818 329 A HN 0.422 nan 8.150 nan 0.000 0.445 330 A N -0.513 122.294 122.820 -0.021 0.000 1.902 330 A HA -0.191 4.163 4.320 0.057 0.000 0.217 330 A C 2.047 179.634 177.584 0.006 0.000 1.181 330 A CA 1.845 53.879 52.037 -0.005 0.000 0.623 330 A CB -0.557 18.466 19.000 0.039 0.000 0.818 330 A HN 0.684 nan 8.150 nan 0.000 0.443 331 E N 0.339 120.545 120.200 0.010 0.000 2.051 331 E HA -0.173 4.211 4.350 0.057 0.000 0.192 331 E C 0.216 176.828 176.600 0.019 0.000 0.991 331 E CA 1.007 57.424 56.400 0.029 0.000 0.799 331 E CB -0.170 29.555 29.700 0.042 0.000 0.748 331 E HN 0.512 nan 8.360 nan 0.000 0.449 332 N N 1.236 119.940 118.700 0.007 0.000 2.926 332 N HA 0.036 4.810 4.740 0.057 0.000 0.284 332 N C -1.047 174.463 175.510 -0.001 0.000 1.303 332 N CA 0.206 53.259 53.050 0.006 0.000 1.062 332 N CB 0.629 39.118 38.487 0.003 0.000 1.389 332 N HN -0.023 nan 8.380 nan 0.000 0.538 333 S N 0.000 115.700 115.700 0.000 0.000 2.498 333 S HA 0.000 4.504 4.470 0.057 0.000 0.327 333 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 333 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517