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 2dqb_1_F DATA FIRST_RESID 2 DATA SEQUENCE RFSREALLEL EASRLAPYAQ KARDTRGRAH PEPXSLYRTP YQKDRDRILH DATA SEQUENCE TTAFRRLEYK TQVLPXXXXD YYRTRLTHTL EVAQVSRSIA RALGLNEDLT DATA SEQUENCE EAIALSHDLG HPPFXHTGEH VLNALXQDHG GFEHNAQALR ILTHLEVRYP DATA SEQUENCE GFRGLNLTYE VLEGIATHEA XXXXXXXXLY EGQGTLEAQV VDLSDAIAYA DATA SEQUENCE AHDLDDGFRA GLLHPEELKE VELLQALALE EGLDLLRLPE LDRRVLVRQL DATA SEQUENCE LGYFITAAIE ATHRRVEEAG VQSAEAVRRH PSRLAALGEE AEKALKALKA DATA SEQUENCE FLXERFYRHP EVLRERRKAE AVLEGLFAAY TRYPELLPRE VQAKIPEEGL DATA SEQUENCE ERAVCDYIAG XTDRFALEAY RRLSP 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.360 176.300 0.100 0.000 0.893 2 R CA 0.000 56.174 56.100 0.124 0.000 0.921 2 R CB 0.000 30.411 30.300 0.185 0.000 0.687 3 F N 2.538 122.564 119.950 0.127 0.000 2.462 3 F HA 0.148 4.676 4.527 0.002 0.000 0.360 3 F C 1.495 177.422 175.800 0.213 0.000 1.134 3 F CA -0.133 57.943 58.000 0.126 0.000 1.148 3 F CB 0.607 39.652 39.000 0.076 0.000 1.147 3 F HN 0.397 nan 8.300 nan 0.000 0.550 4 S N 3.712 119.544 115.700 0.220 0.000 2.608 4 S HA 0.199 4.670 4.470 0.002 0.000 0.261 4 S C 1.635 176.298 174.600 0.104 0.000 1.314 4 S CA -0.638 57.619 58.200 0.096 0.000 0.992 4 S CB 0.935 64.115 63.200 -0.033 0.000 0.935 4 S HN 0.779 nan 8.310 nan 0.000 0.564 5 R N 0.673 121.185 120.500 0.020 0.000 2.082 5 R HA -0.139 4.202 4.340 0.002 0.000 0.234 5 R C 1.873 178.182 176.300 0.016 0.000 1.136 5 R CA 1.851 57.965 56.100 0.023 0.000 0.935 5 R CB -0.641 29.646 30.300 -0.021 0.000 0.842 5 R HN 0.773 nan 8.270 nan 0.000 0.430 6 E N 0.638 120.832 120.200 -0.010 0.000 2.108 6 E HA -0.268 4.084 4.350 0.002 0.000 0.203 6 E C 1.915 178.524 176.600 0.015 0.000 1.022 6 E CA 1.713 58.107 56.400 -0.010 0.000 0.823 6 E CB -0.598 29.088 29.700 -0.023 0.000 0.744 6 E HN 0.552 nan 8.360 nan 0.000 0.456 7 A N 1.134 123.976 122.820 0.036 0.000 1.865 7 A HA -0.174 4.147 4.320 0.002 0.000 0.217 7 A C 2.495 180.150 177.584 0.118 0.000 1.191 7 A CA 1.643 53.723 52.037 0.072 0.000 0.623 7 A CB -0.845 18.205 19.000 0.083 0.000 0.826 7 A HN 0.221 nan 8.150 nan 0.000 0.444 8 L N -0.687 120.615 121.223 0.132 0.000 2.046 8 L HA -0.189 4.152 4.340 0.002 0.000 0.208 8 L C 2.601 179.500 176.870 0.049 0.000 1.077 8 L CA 1.070 55.973 54.840 0.105 0.000 0.747 8 L CB -0.693 41.417 42.059 0.085 0.000 0.896 8 L HN 0.363 nan 8.230 nan 0.000 0.432 9 L N -0.259 120.978 121.223 0.023 0.000 2.042 9 L HA -0.243 4.098 4.340 0.002 0.000 0.210 9 L C 2.701 179.575 176.870 0.007 0.000 1.076 9 L CA 1.287 56.124 54.840 -0.004 0.000 0.749 9 L CB -0.435 41.611 42.059 -0.023 0.000 0.893 9 L HN 0.279 nan 8.230 nan 0.000 0.432 10 E N 0.573 120.784 120.200 0.018 0.000 2.051 10 E HA -0.190 4.161 4.350 0.002 0.000 0.192 10 E C 2.197 178.812 176.600 0.026 0.000 0.991 10 E CA 1.294 57.705 56.400 0.017 0.000 0.799 10 E CB -0.245 29.467 29.700 0.019 0.000 0.748 10 E HN 0.337 nan 8.360 nan 0.000 0.449 11 L N 0.376 121.627 121.223 0.047 0.000 1.989 11 L HA -0.199 4.142 4.340 0.002 0.000 0.211 11 L C 2.693 179.577 176.870 0.024 0.000 1.071 11 L CA 1.901 56.771 54.840 0.049 0.000 0.749 11 L CB -0.563 41.542 42.059 0.078 0.000 0.890 11 L HN 0.302 nan 8.230 nan 0.000 0.431 12 E N 0.202 120.414 120.200 0.020 0.000 2.049 12 E HA -0.299 4.052 4.350 0.002 0.000 0.198 12 E C 2.172 178.774 176.600 0.003 0.000 1.007 12 E CA 1.451 57.858 56.400 0.012 0.000 0.809 12 E CB -0.093 29.616 29.700 0.014 0.000 0.749 12 E HN 0.473 nan 8.360 nan 0.000 0.450 13 A N 0.409 123.230 122.820 0.002 0.000 2.032 13 A HA -0.218 4.104 4.320 0.002 0.000 0.221 13 A C 2.192 179.769 177.584 -0.011 0.000 1.165 13 A CA 2.230 54.264 52.037 -0.005 0.000 0.645 13 A CB -0.475 18.523 19.000 -0.004 0.000 0.807 13 A HN 0.427 nan 8.150 nan 0.000 0.453 14 S N -0.790 114.906 115.700 -0.007 0.000 2.502 14 S HA 0.038 4.509 4.470 0.002 0.000 0.215 14 S C 1.681 176.270 174.600 -0.017 0.000 1.009 14 S CA 0.361 58.555 58.200 -0.011 0.000 0.908 14 S CB -0.080 63.119 63.200 -0.002 0.000 0.801 14 S HN 0.806 nan 8.310 nan 0.000 0.505 15 R N 0.827 121.317 120.500 -0.016 0.000 2.175 15 R HA 0.419 4.761 4.340 0.002 0.000 0.202 15 R C 0.572 176.848 176.300 -0.041 0.000 1.018 15 R CA -0.111 55.976 56.100 -0.022 0.000 1.029 15 R CB -0.601 29.692 30.300 -0.012 0.000 0.959 15 R HN 0.262 nan 8.270 nan 0.000 0.480 16 L N 1.965 123.160 121.223 -0.045 0.000 2.464 16 L HA 0.339 4.680 4.340 0.002 0.000 0.264 16 L C 0.556 177.339 176.870 -0.146 0.000 1.199 16 L CA -0.717 54.078 54.840 -0.074 0.000 0.818 16 L CB 0.611 42.641 42.059 -0.048 0.000 1.102 16 L HN 0.255 nan 8.230 nan 0.000 0.473 17 A N 3.544 126.213 122.820 -0.252 0.000 2.507 17 A HA 0.160 4.482 4.320 0.002 0.000 0.235 17 A C -1.218 176.082 177.584 -0.473 0.000 1.070 17 A CA -0.804 50.937 52.037 -0.493 0.000 0.768 17 A CB -0.338 18.036 19.000 -1.043 0.000 1.011 17 A HN 0.696 nan 8.150 nan 0.000 0.502 18 P HA -0.222 nan 4.420 nan 0.000 0.215 18 P C 0.899 178.110 177.300 -0.147 0.000 1.153 18 P CA 2.094 65.074 63.100 -0.200 0.000 0.853 18 P CB -0.272 31.365 31.700 -0.104 0.000 0.788 19 Y N -1.239 119.066 120.300 0.007 0.000 2.553 19 Y HA 0.521 5.072 4.550 0.002 0.000 0.303 19 Y C 1.002 176.908 175.900 0.009 0.000 1.194 19 Y CA -0.824 57.278 58.100 0.002 0.000 1.305 19 Y CB -1.016 37.437 38.460 -0.011 0.000 1.045 19 Y HN -0.108 nan 8.280 nan 0.000 0.514 20 A N 1.132 123.956 122.820 0.007 0.000 2.286 20 A HA 0.363 4.684 4.320 0.002 0.000 0.286 20 A C -0.371 177.256 177.584 0.072 0.000 1.097 20 A CA -0.769 51.312 52.037 0.074 0.000 0.821 20 A CB 0.616 19.600 19.000 -0.026 0.000 1.076 20 A HN 0.461 nan 8.150 nan 0.000 0.490 21 Q N 0.595 120.450 119.800 0.091 0.000 2.288 21 Q HA 0.424 4.766 4.340 0.002 0.000 0.258 21 Q C -0.976 175.112 176.000 0.146 0.000 0.957 21 Q CA 0.393 56.264 55.803 0.113 0.000 0.919 21 Q CB 0.508 29.311 28.738 0.108 0.000 1.185 21 Q HN 0.436 nan 8.270 nan 0.000 0.408 22 K N 2.525 122.999 120.400 0.124 0.000 2.159 22 K HA 0.539 4.860 4.320 0.002 0.000 0.266 22 K C 0.222 176.881 176.600 0.099 0.000 0.975 22 K CA 0.174 56.519 56.287 0.096 0.000 0.865 22 K CB 1.577 34.100 32.500 0.037 0.000 1.087 22 K HN 0.696 nan 8.250 nan 0.000 0.446 23 A N 2.895 125.717 122.820 0.005 0.000 2.067 23 A HA -0.133 4.188 4.320 0.002 0.000 0.219 23 A C 1.943 179.428 177.584 -0.165 0.000 1.158 23 A CA 1.425 53.296 52.037 -0.277 0.000 0.661 23 A CB -0.293 18.385 19.000 -0.536 0.000 0.801 23 A HN 0.700 nan 8.150 nan 0.000 0.452 24 R N 0.820 121.274 120.500 -0.076 0.000 2.096 24 R HA -0.104 4.237 4.340 0.002 0.000 0.235 24 R C 0.236 176.516 176.300 -0.034 0.000 1.127 24 R CA 1.846 57.915 56.100 -0.052 0.000 0.968 24 R CB -0.262 30.020 30.300 -0.029 0.000 0.861 24 R HN 0.412 nan 8.270 nan 0.000 0.440 25 D N 0.046 120.441 120.400 -0.009 0.000 2.336 25 D HA -0.002 4.639 4.640 0.002 0.000 0.228 25 D C -0.014 176.295 176.300 0.015 0.000 1.120 25 D CA 0.246 54.247 54.000 0.002 0.000 0.839 25 D CB 0.023 40.832 40.800 0.016 0.000 0.932 25 D HN 0.185 nan 8.370 nan 0.000 0.509 26 T N 0.070 114.635 114.554 0.017 0.000 2.906 26 T HA 0.003 4.354 4.350 0.002 0.000 0.320 26 T C 1.229 175.934 174.700 0.009 0.000 1.088 26 T CA -0.006 62.131 62.100 0.061 0.000 1.120 26 T CB 0.862 69.757 68.868 0.044 0.000 1.000 26 T HN 0.008 nan 8.240 nan 0.000 0.550 27 R N 1.812 122.311 120.500 -0.003 0.000 2.310 27 R HA 0.311 4.652 4.340 0.002 0.000 0.202 27 R C 1.243 177.538 176.300 -0.009 0.000 0.933 27 R CA 0.387 56.429 56.100 -0.096 0.000 1.054 27 R CB -0.222 29.843 30.300 -0.392 0.000 0.985 27 R HN 0.975 nan 8.270 nan 0.000 0.489 28 G N 0.685 109.513 108.800 0.046 0.000 2.483 28 G HA2 -0.210 3.751 3.960 0.002 0.000 0.521 28 G HA3 -0.210 3.751 3.960 0.002 0.000 0.521 28 G C -0.416 174.526 174.900 0.069 0.000 1.278 28 G CA -0.797 44.326 45.100 0.039 0.000 0.965 28 G HN 0.286 nan 8.290 nan 0.000 0.504 29 R N 0.068 120.580 120.500 0.020 0.000 2.629 29 R HA 0.540 4.881 4.340 0.002 0.000 0.386 29 R C 1.617 177.874 176.300 -0.072 0.000 1.071 29 R CA 0.963 57.058 56.100 -0.008 0.000 1.104 29 R CB 0.393 30.672 30.300 -0.035 0.000 1.370 29 R HN 2.082 nan 8.270 nan 0.000 0.574 30 A N 0.576 123.350 122.820 -0.077 0.000 1.282 30 A HA -0.275 4.046 4.320 0.002 0.000 0.226 30 A C 0.101 177.510 177.584 -0.292 0.000 0.465 30 A CA 1.498 53.413 52.037 -0.203 0.000 1.095 30 A CB -1.392 17.442 19.000 -0.277 0.000 1.470 30 A HN 0.474 nan 8.150 nan 0.000 0.723 31 H N 1.705 120.663 119.070 -0.185 0.000 2.473 31 H HA 0.487 5.044 4.556 0.002 0.000 0.327 31 H C -2.447 172.795 175.328 -0.145 0.000 1.105 31 H CA -0.975 54.947 56.048 -0.210 0.000 1.280 31 H CB 0.822 30.300 29.762 -0.474 0.000 1.450 31 H HN 0.552 nan 8.280 nan 0.000 0.492 32 P HA 0.118 nan 4.420 nan 0.000 0.271 32 P C -0.344 176.994 177.300 0.063 0.000 1.216 32 P CA 0.030 63.157 63.100 0.045 0.000 0.771 32 P CB 1.490 33.222 31.700 0.053 0.000 0.864 33 E N 3.024 123.252 120.200 0.047 0.000 2.363 33 E HA 0.428 4.780 4.350 0.002 0.000 0.281 33 E C -2.188 174.441 176.600 0.048 0.000 0.953 33 E CA -1.469 54.972 56.400 0.069 0.000 0.778 33 E CB 1.385 31.125 29.700 0.067 0.000 1.220 33 E HN 0.378 nan 8.360 nan 0.000 0.431 37 L N 0.790 121.959 121.223 -0.090 0.000 2.084 37 L HA 0.279 4.620 4.340 0.002 0.000 0.202 37 L C 1.886 178.533 176.870 -0.372 0.000 1.074 37 L CA 1.957 56.639 54.840 -0.264 0.000 0.757 37 L CB -1.749 40.101 42.059 -0.348 0.000 0.918 37 L HN 0.454 nan 8.230 nan 0.000 0.444 38 Y N -0.418 119.901 120.300 0.032 0.000 2.535 38 Y HA 0.222 4.773 4.550 0.002 0.000 0.266 38 Y C 1.271 177.193 175.900 0.036 0.000 1.088 38 Y CA -0.501 57.624 58.100 0.042 0.000 1.285 38 Y CB 0.209 38.698 38.460 0.048 0.000 1.166 38 Y HN 0.027 nan 8.280 nan 0.000 0.525 39 R N 0.587 121.180 120.500 0.155 0.000 2.459 39 R HA 0.347 4.688 4.340 0.002 0.000 0.281 39 R C 0.479 176.801 176.300 0.037 0.000 1.050 39 R CA -0.094 56.063 56.100 0.095 0.000 1.055 39 R CB 0.738 31.090 30.300 0.087 0.000 1.045 39 R HN 0.084 nan 8.270 nan 0.000 0.495 40 T N -0.982 113.581 114.554 0.014 0.000 2.847 40 T HA 0.192 4.543 4.350 0.002 0.000 0.279 40 T C -1.833 172.816 174.700 -0.085 0.000 0.984 40 T CA -1.775 60.293 62.100 -0.052 0.000 0.988 40 T CB 1.263 70.091 68.868 -0.068 0.000 1.040 40 T HN 0.208 nan 8.240 nan 0.000 0.528 41 P HA -0.076 nan 4.420 nan 0.000 0.215 41 P C 0.801 178.067 177.300 -0.056 0.000 1.153 41 P CA 1.169 64.153 63.100 -0.195 0.000 0.853 41 P CB -0.137 31.347 31.700 -0.360 0.000 0.788 42 Y N -0.948 119.360 120.300 0.014 0.000 2.457 42 Y HA 0.003 4.554 4.550 0.002 0.000 0.292 42 Y C 2.570 178.470 175.900 -0.000 0.000 1.125 42 Y CA 0.198 58.301 58.100 0.005 0.000 1.254 42 Y CB -1.360 37.101 38.460 0.001 0.000 1.012 42 Y HN 0.074 nan 8.280 nan 0.000 0.555 43 Q N 0.704 120.576 119.800 0.120 0.000 2.020 43 Q HA -0.210 4.131 4.340 0.002 0.000 0.202 43 Q C 2.359 178.398 176.000 0.065 0.000 0.982 43 Q CA 1.551 57.398 55.803 0.073 0.000 0.838 43 Q CB -0.056 28.712 28.738 0.051 0.000 0.899 43 Q HN 0.352 nan 8.270 nan 0.000 0.423 44 K N 0.112 120.552 120.400 0.067 0.000 2.152 44 K HA -0.202 4.119 4.320 0.002 0.000 0.206 44 K C 1.236 177.884 176.600 0.079 0.000 1.048 44 K CA 1.748 58.079 56.287 0.074 0.000 0.933 44 K CB 0.078 32.617 32.500 0.064 0.000 0.721 44 K HN 0.186 nan 8.250 nan 0.000 0.447 45 D N -0.007 120.446 120.400 0.089 0.000 2.097 45 D HA -0.139 4.502 4.640 0.002 0.000 0.197 45 D C 1.958 178.279 176.300 0.034 0.000 0.984 45 D CA 1.011 55.060 54.000 0.080 0.000 0.826 45 D CB -0.063 40.812 40.800 0.125 0.000 0.973 45 D HN 0.201 nan 8.370 nan 0.000 0.460 46 R N 0.803 121.315 120.500 0.021 0.000 2.094 46 R HA -0.164 4.177 4.340 0.002 0.000 0.239 46 R C 1.647 177.886 176.300 -0.101 0.000 1.137 46 R CA 1.880 57.951 56.100 -0.049 0.000 0.943 46 R CB -0.191 30.085 30.300 -0.039 0.000 0.850 46 R HN 0.094 nan 8.270 nan 0.000 0.433 47 D N -0.028 120.344 120.400 -0.047 0.000 2.106 47 D HA -0.203 4.438 4.640 0.002 0.000 0.191 47 D C 2.104 178.393 176.300 -0.018 0.000 0.997 47 D CA 1.587 55.557 54.000 -0.050 0.000 0.834 47 D CB -0.164 40.675 40.800 0.065 0.000 0.956 47 D HN 0.318 nan 8.370 nan 0.000 0.448 48 R N 0.242 120.797 120.500 0.092 0.000 2.091 48 R HA -0.108 4.233 4.340 0.002 0.000 0.238 48 R C 2.637 178.993 176.300 0.094 0.000 1.136 48 R CA 0.801 57.007 56.100 0.177 0.000 0.959 48 R CB -0.273 30.133 30.300 0.177 0.000 0.856 48 R HN 0.274 nan 8.270 nan 0.000 0.437 49 I N 0.707 121.269 120.570 -0.013 0.000 2.179 49 I HA -0.306 3.865 4.170 0.002 0.000 0.242 49 I C 2.041 178.018 176.117 -0.234 0.000 1.088 49 I CA 1.348 62.611 61.300 -0.062 0.000 1.357 49 I CB -0.258 37.689 38.000 -0.089 0.000 1.051 49 I HN 0.165 nan 8.210 nan 0.000 0.409 50 L N -0.202 120.707 121.223 -0.524 0.000 2.265 50 L HA -0.214 4.127 4.340 0.002 0.000 0.215 50 L C 2.075 178.704 176.870 -0.400 0.000 1.117 50 L CA 0.983 55.282 54.840 -0.903 0.000 0.782 50 L CB -0.668 40.875 42.059 -0.859 0.000 0.914 50 L HN 0.359 nan 8.230 nan 0.000 0.441 51 H N -1.101 117.938 119.070 -0.052 0.000 2.539 51 H HA 0.128 4.686 4.556 0.002 0.000 0.269 51 H C 0.852 176.235 175.328 0.091 0.000 0.980 51 H CA 0.342 56.413 56.048 0.039 0.000 1.152 51 H CB -0.353 29.427 29.762 0.030 0.000 1.407 51 H HN 0.292 nan 8.280 nan 0.000 0.564 52 T N -1.702 112.980 114.554 0.213 0.000 2.913 52 T HA 0.070 4.421 4.350 0.002 0.000 0.297 52 T C 1.509 176.331 174.700 0.203 0.000 1.029 52 T CA -0.320 61.902 62.100 0.202 0.000 1.104 52 T CB 1.558 70.543 68.868 0.195 0.000 0.964 52 T HN -0.013 nan 8.240 nan 0.000 0.532 53 T N 2.003 116.645 114.554 0.147 0.000 2.803 53 T HA -0.067 4.284 4.350 0.002 0.000 0.269 53 T C 2.334 177.108 174.700 0.123 0.000 1.052 53 T CA 1.354 63.524 62.100 0.118 0.000 1.136 53 T CB -0.667 68.243 68.868 0.070 0.000 0.864 53 T HN 0.833 nan 8.240 nan 0.000 0.467 54 A N 0.739 123.640 122.820 0.136 0.000 1.930 54 A HA 0.016 4.337 4.320 0.002 0.000 0.217 54 A C 1.973 179.631 177.584 0.123 0.000 1.175 54 A CA 1.084 53.193 52.037 0.120 0.000 0.627 54 A CB -0.850 18.228 19.000 0.130 0.000 0.815 54 A HN 0.488 nan 8.150 nan 0.000 0.443 55 F N 0.470 120.455 119.950 0.058 0.000 2.113 55 F HA -0.109 4.419 4.527 0.002 0.000 0.297 55 F C 2.288 178.111 175.800 0.038 0.000 1.103 55 F CA 1.934 59.959 58.000 0.042 0.000 1.248 55 F CB -0.159 38.860 39.000 0.031 0.000 0.999 55 F HN 0.167 nan 8.300 nan 0.000 0.475 56 R N 0.930 121.538 120.500 0.179 0.000 2.103 56 R HA -0.134 4.207 4.340 0.002 0.000 0.242 56 R C 2.199 178.524 176.300 0.042 0.000 1.142 56 R CA 1.699 57.873 56.100 0.122 0.000 0.960 56 R CB -0.545 29.866 30.300 0.184 0.000 0.858 56 R HN 0.270 nan 8.270 nan 0.000 0.439 57 R N -0.345 120.187 120.500 0.054 0.000 2.280 57 R HA -0.016 4.326 4.340 0.002 0.000 0.207 57 R C 1.529 177.813 176.300 -0.027 0.000 1.043 57 R CA 0.368 56.517 56.100 0.082 0.000 1.006 57 R CB -0.163 30.172 30.300 0.060 0.000 0.885 57 R HN 0.115 nan 8.270 nan 0.000 0.467 58 L N 0.938 122.062 121.223 -0.165 0.000 2.191 58 L HA -0.140 4.202 4.340 0.002 0.000 0.212 58 L C 2.155 178.871 176.870 -0.255 0.000 1.103 58 L CA 1.620 56.322 54.840 -0.231 0.000 0.769 58 L CB -0.519 41.290 42.059 -0.417 0.000 0.908 58 L HN 0.174 nan 8.230 nan 0.000 0.438 59 E N -1.504 118.492 120.200 -0.340 0.000 2.347 59 E HA -0.168 4.183 4.350 0.002 0.000 0.196 59 E C 0.646 176.824 176.600 -0.702 0.000 1.008 59 E CA 0.771 56.852 56.400 -0.532 0.000 0.852 59 E CB 0.106 29.400 29.700 -0.676 0.000 0.783 59 E HN 0.600 nan 8.360 nan 0.000 0.505 60 Y N -0.433 119.834 120.300 -0.054 0.000 2.706 60 Y HA 0.365 4.916 4.550 0.002 0.000 0.255 60 Y C -0.613 175.257 175.900 -0.049 0.000 1.163 60 Y CA -0.562 57.517 58.100 -0.035 0.000 1.174 60 Y CB 0.922 39.368 38.460 -0.022 0.000 1.200 60 Y HN -0.267 nan 8.280 nan 0.000 0.544 61 K N 0.751 121.152 120.400 0.002 0.000 2.579 61 K HA 0.390 4.711 4.320 0.002 0.000 0.250 61 K C -0.455 176.124 176.600 -0.035 0.000 0.952 61 K CA -0.380 55.889 56.287 -0.030 0.000 0.857 61 K CB 1.828 34.297 32.500 -0.052 0.000 1.123 61 K HN -0.071 nan 8.250 nan 0.000 0.433 62 T N 1.767 116.322 114.554 0.001 0.000 2.828 62 T HA 0.064 4.416 4.350 0.002 0.000 0.290 62 T C -0.137 174.564 174.700 0.003 0.000 1.019 62 T CA -0.223 61.890 62.100 0.021 0.000 1.031 62 T CB 0.822 69.730 68.868 0.067 0.000 1.001 62 T HN 0.375 nan 8.240 nan 0.000 0.531 63 Q N 1.128 120.932 119.800 0.007 0.000 2.290 63 Q HA 0.529 4.870 4.340 0.002 0.000 0.259 63 Q C 0.219 176.257 176.000 0.063 0.000 0.941 63 Q CA -0.132 55.642 55.803 -0.049 0.000 0.912 63 Q CB 0.415 29.077 28.738 -0.127 0.000 1.244 63 Q HN 0.581 nan 8.270 nan 0.000 0.441 64 V N 1.661 121.582 119.914 0.012 0.000 0.666 64 V HA -0.402 3.719 4.120 0.002 0.000 0.092 64 V C 0.155 176.351 176.094 0.171 0.000 1.137 64 V CA 1.187 63.488 62.300 0.001 0.000 3.177 64 V CB -1.579 30.403 31.823 0.265 0.000 0.381 64 V HN 0.720 nan 8.190 nan 0.000 0.363 65 L N 4.085 125.412 121.223 0.173 0.000 2.375 65 L HA 0.432 4.773 4.340 0.002 0.000 0.271 65 L C -1.643 175.251 176.870 0.041 0.000 1.107 65 L CA -1.566 53.300 54.840 0.043 0.000 0.806 65 L CB 1.185 43.105 42.059 -0.232 0.000 1.146 65 L HN 0.443 nan 8.230 nan 0.000 0.447 72 Y N 0.594 121.035 120.300 0.235 0.000 2.764 72 Y HA 0.325 4.876 4.550 0.001 0.000 0.350 72 Y C -0.888 174.877 175.900 -0.224 0.000 0.982 72 Y CA -0.584 57.499 58.100 -0.029 0.000 1.431 72 Y CB 0.126 38.506 38.460 -0.134 0.000 1.326 72 Y HN 0.184 nan 8.280 nan 0.000 0.550 73 Y N 0.538 120.868 120.300 0.050 0.000 2.328 73 Y HA 0.413 4.964 4.550 0.002 0.000 0.336 73 Y C 0.527 176.448 175.900 0.035 0.000 0.960 73 Y CA -2.008 56.130 58.100 0.063 0.000 1.134 73 Y CB 0.989 39.489 38.460 0.068 0.000 1.166 73 Y HN 0.205 nan 8.280 nan 0.000 0.464 74 R N 1.135 121.714 120.500 0.132 0.000 2.594 74 R HA 0.338 4.679 4.340 0.002 0.000 0.272 74 R C 0.030 176.374 176.300 0.073 0.000 1.074 74 R CA -0.289 55.866 56.100 0.093 0.000 1.105 74 R CB 0.577 30.942 30.300 0.108 0.000 1.008 74 R HN 0.748 nan 8.270 nan 0.000 0.472 75 T N 0.005 114.576 114.554 0.028 0.000 2.788 75 T HA 0.164 4.515 4.350 0.002 0.000 0.287 75 T C 1.145 175.825 174.700 -0.032 0.000 1.007 75 T CA -0.667 61.421 62.100 -0.021 0.000 1.005 75 T CB 0.979 69.796 68.868 -0.084 0.000 1.012 75 T HN 0.712 nan 8.240 nan 0.000 0.530 76 R N -0.393 120.063 120.500 -0.074 0.000 2.189 76 R HA 0.033 4.374 4.340 0.002 0.000 0.218 76 R C 2.080 178.327 176.300 -0.088 0.000 1.074 76 R CA 0.521 56.572 56.100 -0.082 0.000 0.991 76 R CB -0.514 29.718 30.300 -0.113 0.000 0.883 76 R HN 0.584 nan 8.270 nan 0.000 0.457 77 L N 0.374 121.505 121.223 -0.154 0.000 2.044 77 L HA -0.088 4.253 4.340 0.002 0.000 0.205 77 L C 1.927 178.740 176.870 -0.094 0.000 1.075 77 L CA 1.914 56.625 54.840 -0.215 0.000 0.747 77 L CB -0.644 41.246 42.059 -0.282 0.000 0.903 77 L HN -0.045 nan 8.230 nan 0.000 0.435 78 T N -1.461 113.068 114.554 -0.042 0.000 2.746 78 T HA -0.257 4.094 4.350 0.002 0.000 0.267 78 T C 1.772 176.487 174.700 0.025 0.000 1.039 78 T CA 1.756 63.865 62.100 0.015 0.000 1.142 78 T CB -0.428 68.471 68.868 0.052 0.000 0.866 78 T HN 0.641 nan 8.240 nan 0.000 0.444 79 H N 0.858 119.879 119.070 -0.080 0.000 2.353 79 H HA -0.058 4.499 4.556 0.002 0.000 0.300 79 H C 2.229 177.475 175.328 -0.136 0.000 1.090 79 H CA 2.071 58.020 56.048 -0.164 0.000 1.327 79 H CB -0.521 29.109 29.762 -0.220 0.000 1.383 79 H HN 0.177 nan 8.280 nan 0.000 0.508 80 T N 1.057 115.535 114.554 -0.127 0.000 2.788 80 T HA -0.101 4.250 4.350 0.002 0.000 0.268 80 T C 2.205 176.861 174.700 -0.074 0.000 1.044 80 T CA 1.379 63.429 62.100 -0.083 0.000 1.139 80 T CB -0.251 68.625 68.868 0.014 0.000 0.867 80 T HN 0.258 nan 8.240 nan 0.000 0.454 81 L N 0.608 121.803 121.223 -0.048 0.000 2.093 81 L HA -0.083 4.258 4.340 0.002 0.000 0.208 81 L C 2.757 179.584 176.870 -0.073 0.000 1.085 81 L CA 1.359 56.189 54.840 -0.016 0.000 0.755 81 L CB -0.481 41.587 42.059 0.015 0.000 0.904 81 L HN 0.268 nan 8.230 nan 0.000 0.435 82 E N 0.339 120.449 120.200 -0.150 0.000 2.072 82 E HA -0.146 4.205 4.350 0.002 0.000 0.191 82 E C 2.065 178.523 176.600 -0.237 0.000 0.985 82 E CA 1.099 57.377 56.400 -0.203 0.000 0.801 82 E CB -0.048 29.416 29.700 -0.394 0.000 0.750 82 E HN 0.176 nan 8.360 nan 0.000 0.452 83 V N 0.945 120.662 119.914 -0.329 0.000 2.407 83 V HA -0.221 3.900 4.120 0.002 0.000 0.248 83 V C 2.365 178.357 176.094 -0.170 0.000 1.055 83 V CA 1.674 63.807 62.300 -0.280 0.000 1.049 83 V CB -0.907 30.727 31.823 -0.315 0.000 0.662 83 V HN 0.461 nan 8.190 nan 0.000 0.455 84 A N -0.852 121.894 122.820 -0.123 0.000 1.873 84 A HA -0.216 4.106 4.320 0.002 0.000 0.215 84 A C 2.223 179.768 177.584 -0.065 0.000 1.186 84 A CA 1.472 53.463 52.037 -0.076 0.000 0.616 84 A CB -0.432 18.550 19.000 -0.031 0.000 0.823 84 A HN 0.491 nan 8.150 nan 0.000 0.442 85 Q N -0.325 119.439 119.800 -0.060 0.000 2.079 85 Q HA -0.091 4.251 4.340 0.002 0.000 0.200 85 Q C 2.341 178.317 176.000 -0.040 0.000 0.974 85 Q CA 1.615 57.394 55.803 -0.040 0.000 0.840 85 Q CB -0.608 28.114 28.738 -0.027 0.000 0.898 85 Q HN 0.487 nan 8.270 nan 0.000 0.430 86 V N 0.304 120.183 119.914 -0.058 0.000 2.453 86 V HA -0.177 3.944 4.120 0.002 0.000 0.247 86 V C 2.421 178.490 176.094 -0.042 0.000 1.048 86 V CA 1.516 63.791 62.300 -0.041 0.000 1.049 86 V CB -0.484 31.308 31.823 -0.051 0.000 0.672 86 V HN 0.255 nan 8.190 nan 0.000 0.457 87 S N -0.346 115.314 115.700 -0.068 0.000 2.351 87 S HA -0.216 4.255 4.470 0.002 0.000 0.220 87 S C 2.156 176.729 174.600 -0.046 0.000 1.035 87 S CA 1.760 59.919 58.200 -0.069 0.000 1.031 87 S CB -0.245 62.893 63.200 -0.104 0.000 0.928 87 S HN 0.523 nan 8.310 nan 0.000 0.433 88 R N 0.529 121.003 120.500 -0.044 0.000 2.105 88 R HA -0.016 4.325 4.340 0.002 0.000 0.239 88 R C 2.642 178.931 176.300 -0.018 0.000 1.135 88 R CA 1.470 57.552 56.100 -0.029 0.000 0.967 88 R CB -0.455 29.828 30.300 -0.028 0.000 0.861 88 R HN 0.233 nan 8.270 nan 0.000 0.442 89 S N 0.477 116.167 115.700 -0.016 0.000 2.355 89 S HA -0.049 4.422 4.470 0.002 0.000 0.222 89 S C 1.914 176.512 174.600 -0.003 0.000 1.031 89 S CA 0.844 59.040 58.200 -0.008 0.000 0.993 89 S CB -0.028 63.170 63.200 -0.003 0.000 0.859 89 S HN 0.155 nan 8.310 nan 0.000 0.453 90 I N 1.971 122.539 120.570 -0.003 0.000 2.142 90 I HA -0.168 4.003 4.170 0.002 0.000 0.240 90 I C 2.742 178.866 176.117 0.012 0.000 1.078 90 I CA 1.405 62.707 61.300 0.005 0.000 1.343 90 I CB -1.905 36.096 38.000 0.002 0.000 1.046 90 I HN 0.222 nan 8.210 nan 0.000 0.405 91 A N 1.258 124.082 122.820 0.007 0.000 1.852 91 A HA -0.311 4.010 4.320 0.002 0.000 0.217 91 A C 2.559 180.158 177.584 0.025 0.000 1.215 91 A CA 2.582 54.630 52.037 0.018 0.000 0.641 91 A CB -1.079 17.922 19.000 0.001 0.000 0.838 91 A HN 0.384 nan 8.150 nan 0.000 0.450 92 R N -0.465 120.040 120.500 0.009 0.000 2.134 92 R HA -0.229 4.113 4.340 0.002 0.000 0.248 92 R C 2.240 178.544 176.300 0.007 0.000 1.143 92 R CA 2.026 58.129 56.100 0.005 0.000 0.957 92 R CB -0.575 29.722 30.300 -0.005 0.000 0.867 92 R HN 0.496 nan 8.270 nan 0.000 0.441 93 A N 0.356 123.179 122.820 0.006 0.000 2.076 93 A HA -0.106 4.216 4.320 0.002 0.000 0.220 93 A C 1.937 179.532 177.584 0.018 0.000 1.160 93 A CA 1.236 53.274 52.037 0.002 0.000 0.653 93 A CB -0.205 18.793 19.000 -0.003 0.000 0.801 93 A HN 0.411 nan 8.150 nan 0.000 0.455 94 L N -1.808 119.448 121.223 0.055 0.000 2.693 94 L HA 0.274 4.615 4.340 0.002 0.000 0.235 94 L C 1.457 178.416 176.870 0.149 0.000 1.127 94 L CA 0.392 55.310 54.840 0.130 0.000 0.914 94 L CB 0.135 42.289 42.059 0.159 0.000 1.193 94 L HN 0.524 nan 8.230 nan 0.000 0.502 95 G N 1.022 109.856 108.800 0.056 0.000 2.160 95 G HA2 -0.270 3.692 3.960 0.002 0.000 0.251 95 G HA3 -0.270 3.692 3.960 0.002 0.000 0.251 95 G C 0.148 175.049 174.900 0.001 0.000 1.008 95 G CA 0.085 45.184 45.100 -0.002 0.000 0.724 95 G HN 0.231 nan 8.290 nan 0.000 0.514 96 L N -0.359 120.900 121.223 0.060 0.000 2.454 96 L HA 0.381 4.723 4.340 0.002 0.000 0.256 96 L C 1.081 177.973 176.870 0.037 0.000 1.136 96 L CA -1.082 53.799 54.840 0.069 0.000 0.804 96 L CB 0.380 42.495 42.059 0.094 0.000 1.181 96 L HN 0.127 nan 8.230 nan 0.000 0.469 97 N N 1.145 119.871 118.700 0.043 0.000 2.416 97 N HA -0.055 4.686 4.740 0.002 0.000 0.265 97 N C 0.601 176.124 175.510 0.021 0.000 1.195 97 N CA 0.429 53.512 53.050 0.054 0.000 0.943 97 N CB 0.925 39.473 38.487 0.101 0.000 1.115 97 N HN 0.596 nan 8.380 nan 0.000 0.481 98 E N 2.396 122.609 120.200 0.022 0.000 2.107 98 E HA -0.144 4.207 4.350 0.002 0.000 0.191 98 E C 0.271 176.870 176.600 -0.001 0.000 0.982 98 E CA 0.840 57.241 56.400 0.002 0.000 0.809 98 E CB 0.358 30.058 29.700 0.001 0.000 0.756 98 E HN 0.568 nan 8.360 nan 0.000 0.459 99 D N 0.464 120.888 120.400 0.040 0.000 2.144 99 D HA -0.151 4.490 4.640 0.002 0.000 0.200 99 D C 1.949 178.248 176.300 -0.002 0.000 0.978 99 D CA 0.547 54.584 54.000 0.061 0.000 0.833 99 D CB -0.076 40.821 40.800 0.161 0.000 0.961 99 D HN 0.167 nan 8.370 nan 0.000 0.470 100 L N 0.832 121.996 121.223 -0.100 0.000 2.072 100 L HA -0.091 4.250 4.340 0.002 0.000 0.205 100 L C 2.167 178.902 176.870 -0.225 0.000 1.079 100 L CA 1.682 56.288 54.840 -0.390 0.000 0.752 100 L CB -0.954 40.749 42.059 -0.592 0.000 0.906 100 L HN -0.085 nan 8.230 nan 0.000 0.436 101 T N -0.553 113.918 114.554 -0.139 0.000 2.652 101 T HA -0.250 4.101 4.350 0.002 0.000 0.267 101 T C 1.744 176.377 174.700 -0.113 0.000 1.039 101 T CA 1.826 63.856 62.100 -0.116 0.000 1.153 101 T CB -0.240 68.583 68.868 -0.074 0.000 0.863 101 T HN 0.452 nan 8.240 nan 0.000 0.428 102 E N 0.694 120.845 120.200 -0.081 0.000 2.038 102 E HA -0.165 4.186 4.350 0.002 0.000 0.195 102 E C 2.495 179.053 176.600 -0.070 0.000 1.000 102 E CA 1.084 57.444 56.400 -0.066 0.000 0.803 102 E CB -0.259 29.415 29.700 -0.045 0.000 0.750 102 E HN 0.454 nan 8.360 nan 0.000 0.448 103 A N 0.761 123.535 122.820 -0.075 0.000 1.986 103 A HA -0.206 4.115 4.320 0.002 0.000 0.220 103 A C 2.099 179.638 177.584 -0.075 0.000 1.171 103 A CA 1.454 53.449 52.037 -0.069 0.000 0.640 103 A CB -0.605 18.356 19.000 -0.065 0.000 0.811 103 A HN 0.325 nan 8.150 nan 0.000 0.451 104 I N -0.890 119.608 120.570 -0.121 0.000 2.406 104 I HA -0.147 4.024 4.170 0.002 0.000 0.249 104 I C 2.896 178.931 176.117 -0.137 0.000 1.122 104 I CA 0.818 62.029 61.300 -0.148 0.000 1.431 104 I CB -0.349 37.521 38.000 -0.216 0.000 1.087 104 I HN 0.332 nan 8.210 nan 0.000 0.424 105 A N 1.020 123.747 122.820 -0.155 0.000 1.972 105 A HA -0.110 4.212 4.320 0.002 0.000 0.219 105 A C 2.234 179.894 177.584 0.126 0.000 1.169 105 A CA 1.330 53.269 52.037 -0.164 0.000 0.635 105 A CB -0.665 18.243 19.000 -0.152 0.000 0.810 105 A HN 0.403 nan 8.150 nan 0.000 0.446 106 L N -0.117 121.174 121.223 0.113 0.000 2.341 106 L HA -0.038 4.303 4.340 0.002 0.000 0.214 106 L C 2.418 179.460 176.870 0.286 0.000 1.115 106 L CA 1.241 56.218 54.840 0.228 0.000 0.820 106 L CB -0.034 42.076 42.059 0.085 0.000 0.944 106 L HN 0.575 nan 8.230 nan 0.000 0.452 107 S N -2.494 113.322 115.700 0.193 0.000 2.526 107 S HA -0.063 4.408 4.470 0.002 0.000 0.220 107 S C 1.727 176.411 174.600 0.140 0.000 1.017 107 S CA 0.076 58.373 58.200 0.162 0.000 0.930 107 S CB -0.361 62.890 63.200 0.085 0.000 0.856 107 S HN 0.629 nan 8.310 nan 0.000 0.497 108 H N 0.656 119.721 119.070 -0.009 0.000 2.456 108 H HA 0.152 4.709 4.556 0.002 0.000 0.296 108 H C 0.546 175.968 175.328 0.157 0.000 1.079 108 H CA 1.563 57.597 56.048 -0.023 0.000 1.322 108 H CB -0.287 29.322 29.762 -0.256 0.000 1.388 108 H HN 0.261 nan 8.280 nan 0.000 0.538 109 D N -0.061 120.079 120.400 -0.434 0.000 2.427 109 D HA 0.064 4.705 4.640 0.002 0.000 0.224 109 D C 1.118 177.476 176.300 0.098 0.000 1.157 109 D CA -0.137 53.785 54.000 -0.130 0.000 0.828 109 D CB 0.406 41.067 40.800 -0.232 0.000 0.974 109 D HN 0.267 nan 8.370 nan 0.000 0.498 110 L N 0.138 121.407 121.223 0.077 0.000 2.201 110 L HA 0.080 4.421 4.340 0.002 0.000 0.212 110 L C 2.200 179.143 176.870 0.121 0.000 1.105 110 L CA 1.237 56.141 54.840 0.106 0.000 0.775 110 L CB -0.594 41.537 42.059 0.120 0.000 0.913 110 L HN 0.108 nan 8.230 nan 0.000 0.440 111 G N -3.005 105.858 108.800 0.105 0.000 3.233 111 G HA2 -0.042 3.919 3.960 0.002 0.000 0.227 111 G HA3 -0.042 3.919 3.960 0.002 0.000 0.227 111 G C 0.021 175.039 174.900 0.197 0.000 1.175 111 G CA -0.307 44.866 45.100 0.122 0.000 0.781 111 G HN 0.349 nan 8.290 nan 0.000 0.542 112 H N 1.530 120.711 119.070 0.186 0.000 2.652 112 H HA 0.255 4.812 4.556 0.002 0.000 0.349 112 H C -1.728 173.685 175.328 0.140 0.000 1.099 112 H CA -0.820 55.334 56.048 0.176 0.000 1.417 112 H CB 1.789 31.579 29.762 0.046 0.000 1.457 112 H HN 0.139 nan 8.280 nan 0.000 0.568 113 P HA 0.140 nan 4.420 nan 0.000 0.282 113 P C -2.670 174.601 177.300 -0.049 0.000 1.287 113 P CA -1.810 61.315 63.100 0.042 0.000 0.792 113 P CB 0.549 32.197 31.700 -0.087 0.000 1.163 114 P HA 0.019 nan 4.420 nan 0.000 0.270 114 P C -0.253 176.723 177.300 -0.541 0.000 1.223 114 P CA 0.697 63.453 63.100 -0.573 0.000 0.785 114 P CB -0.080 31.023 31.700 -0.994 0.000 0.923 118 T N 0.647 115.005 114.554 -0.327 0.000 3.324 118 T HA 0.210 4.562 4.350 0.002 0.000 0.250 118 T C 1.224 175.876 174.700 -0.081 0.000 1.059 118 T CA 0.956 62.854 62.100 -0.337 0.000 0.951 118 T CB -0.616 68.009 68.868 -0.404 0.000 1.030 118 T HN 0.491 nan 8.240 nan 0.000 0.576 119 G N 1.002 109.825 108.800 0.037 0.000 2.608 119 G HA2 0.029 3.990 3.960 0.002 0.000 0.210 119 G HA3 0.029 3.990 3.960 0.002 0.000 0.210 119 G C 1.279 176.215 174.900 0.059 0.000 1.139 119 G CA 0.514 45.660 45.100 0.076 0.000 0.812 119 G HN 0.697 nan 8.290 nan 0.000 0.529 120 E N -0.257 120.039 120.200 0.159 0.000 2.107 120 E HA -0.084 4.267 4.350 0.002 0.000 0.191 120 E C 2.090 178.806 176.600 0.192 0.000 0.982 120 E CA 1.334 57.913 56.400 0.298 0.000 0.809 120 E CB -0.905 29.033 29.700 0.398 0.000 0.756 120 E HN 0.485 nan 8.360 nan 0.000 0.459 121 H N 1.226 120.344 119.070 0.081 0.000 2.353 121 H HA 0.030 4.587 4.556 0.002 0.000 0.300 121 H C 2.376 177.695 175.328 -0.015 0.000 1.090 121 H CA 1.734 57.797 56.048 0.025 0.000 1.327 121 H CB -0.839 28.905 29.762 -0.031 0.000 1.383 121 H HN 0.129 nan 8.280 nan 0.000 0.508 122 V N 0.062 119.949 119.914 -0.044 0.000 2.295 122 V HA -0.167 3.954 4.120 0.002 0.000 0.246 122 V C 2.712 178.720 176.094 -0.144 0.000 1.049 122 V CA 1.609 63.856 62.300 -0.089 0.000 1.024 122 V CB -0.674 31.099 31.823 -0.082 0.000 0.648 122 V HN 0.518 nan 8.190 nan 0.000 0.447 123 L N 0.520 121.645 121.223 -0.163 0.000 2.093 123 L HA -0.109 4.232 4.340 0.002 0.000 0.208 123 L C 2.226 179.018 176.870 -0.131 0.000 1.085 123 L CA 1.931 56.607 54.840 -0.273 0.000 0.755 123 L CB -1.285 40.456 42.059 -0.530 0.000 0.904 123 L HN 0.451 nan 8.230 nan 0.000 0.435 124 N N -0.246 118.482 118.700 0.046 0.000 2.058 124 N HA -0.174 4.567 4.740 0.002 0.000 0.191 124 N C 1.856 177.371 175.510 0.009 0.000 1.037 124 N CA 1.699 54.814 53.050 0.108 0.000 0.848 124 N CB -0.190 38.378 38.487 0.135 0.000 1.021 124 N HN 0.297 nan 8.380 nan 0.000 0.422 125 A N 1.049 123.850 122.820 -0.031 0.000 1.873 125 A HA -0.067 4.254 4.320 0.002 0.000 0.218 125 A C 1.378 178.907 177.584 -0.092 0.000 1.193 125 A CA 0.974 52.981 52.037 -0.050 0.000 0.629 125 A CB -1.070 17.893 19.000 -0.061 0.000 0.826 125 A HN 0.374 nan 8.150 nan 0.000 0.447 129 D N -0.448 119.941 120.400 -0.018 0.000 2.368 129 D HA 0.166 4.807 4.640 0.002 0.000 0.218 129 D C -0.192 175.822 176.300 -0.476 0.000 1.112 129 D CA 0.323 54.176 54.000 -0.246 0.000 0.834 129 D CB 0.356 40.947 40.800 -0.348 0.000 0.953 129 D HN 0.388 nan 8.370 nan 0.000 0.505 130 H N -1.254 117.863 119.070 0.078 0.000 2.665 130 H HA 0.443 5.000 4.556 0.002 0.000 0.248 130 H C 1.324 176.705 175.328 0.088 0.000 1.175 130 H CA 0.120 56.222 56.048 0.090 0.000 0.952 130 H CB 1.207 31.047 29.762 0.130 0.000 1.883 130 H HN 0.094 nan 8.280 nan 0.000 0.623 131 G N -0.518 108.362 108.800 0.133 0.000 2.284 131 G HA2 0.028 3.989 3.960 0.002 0.000 0.201 131 G HA3 0.028 3.989 3.960 0.002 0.000 0.201 131 G C 0.767 175.727 174.900 0.100 0.000 0.998 131 G CA -0.066 45.096 45.100 0.104 0.000 0.651 131 G HN 1.042 nan 8.290 nan 0.000 0.489 132 G N -0.770 108.110 108.800 0.134 0.000 2.796 132 G HA2 0.289 4.250 3.960 0.002 0.000 0.226 132 G HA3 0.289 4.250 3.960 0.002 0.000 0.226 132 G C -0.454 174.567 174.900 0.202 0.000 1.381 132 G CA 0.094 45.272 45.100 0.130 0.000 0.867 132 G HN 1.844 nan 8.290 nan 0.000 0.552 133 F N 0.450 120.415 119.950 0.025 0.000 2.588 133 F HA 0.682 5.210 4.527 0.002 0.000 0.318 133 F C -0.689 175.127 175.800 0.026 0.000 1.155 133 F CA -0.689 57.330 58.000 0.032 0.000 0.967 133 F CB 2.053 41.072 39.000 0.033 0.000 1.236 133 F HN 0.654 nan 8.300 nan 0.000 0.455 134 E N 5.130 124.926 120.200 -0.673 0.000 2.263 134 E HA 0.142 4.493 4.350 0.002 0.000 0.268 134 E C 0.276 176.459 176.600 -0.694 0.000 0.884 134 E CA -0.328 55.803 56.400 -0.448 0.000 0.766 134 E CB 0.933 30.481 29.700 -0.254 0.000 1.196 134 E HN 0.951 nan 8.360 nan 0.000 0.416 135 H N 4.825 123.579 119.070 -0.526 0.000 2.352 135 H HA -0.065 4.492 4.556 0.002 0.000 0.299 135 H C 0.612 175.749 175.328 -0.320 0.000 1.097 135 H CA 1.396 57.155 56.048 -0.482 0.000 1.311 135 H CB 0.120 29.510 29.762 -0.620 0.000 1.377 135 H HN 0.348 nan 8.280 nan 0.000 0.504 136 N N 1.644 119.856 118.700 -0.813 0.000 2.120 136 N HA -0.081 4.660 4.740 0.002 0.000 0.188 136 N C 2.222 177.583 175.510 -0.248 0.000 1.024 136 N CA 1.540 54.330 53.050 -0.433 0.000 0.852 136 N CB -0.388 37.854 38.487 -0.407 0.000 1.003 136 N HN 0.549 nan 8.380 nan 0.000 0.424 137 A N 0.927 123.580 122.820 -0.278 0.000 1.930 137 A HA -0.167 4.154 4.320 0.002 0.000 0.217 137 A C 2.253 179.742 177.584 -0.160 0.000 1.175 137 A CA 1.332 53.259 52.037 -0.184 0.000 0.627 137 A CB -0.495 18.392 19.000 -0.187 0.000 0.815 137 A HN 0.197 nan 8.150 nan 0.000 0.443 138 Q N -0.064 119.584 119.800 -0.254 0.000 2.079 138 Q HA -0.015 4.326 4.340 0.002 0.000 0.200 138 Q C 2.056 178.051 176.000 -0.008 0.000 0.974 138 Q CA 1.999 57.730 55.803 -0.120 0.000 0.840 138 Q CB -0.612 28.043 28.738 -0.138 0.000 0.898 138 Q HN 0.558 nan 8.270 nan 0.000 0.430 139 A N -0.109 122.692 122.820 -0.032 0.000 1.933 139 A HA -0.148 4.173 4.320 0.002 0.000 0.218 139 A C 2.071 179.675 177.584 0.033 0.000 1.175 139 A CA 1.445 53.496 52.037 0.023 0.000 0.628 139 A CB -0.721 18.290 19.000 0.018 0.000 0.814 139 A HN 0.443 nan 8.150 nan 0.000 0.444 140 L N -1.109 120.117 121.223 0.006 0.000 2.109 140 L HA -0.110 4.231 4.340 0.002 0.000 0.207 140 L C 2.729 179.639 176.870 0.066 0.000 1.086 140 L CA 1.540 56.396 54.840 0.026 0.000 0.760 140 L CB -0.356 41.711 42.059 0.014 0.000 0.910 140 L HN 0.468 nan 8.230 nan 0.000 0.437 141 R N 0.638 121.178 120.500 0.066 0.000 2.092 141 R HA -0.147 4.194 4.340 0.002 0.000 0.231 141 R C 2.240 178.642 176.300 0.170 0.000 1.119 141 R CA 1.395 57.565 56.100 0.117 0.000 0.970 141 R CB -0.211 30.154 30.300 0.108 0.000 0.864 141 R HN 0.313 nan 8.270 nan 0.000 0.440 142 I N 0.858 121.510 120.570 0.136 0.000 2.202 142 I HA -0.274 3.897 4.170 0.002 0.000 0.242 142 I C 1.988 178.190 176.117 0.141 0.000 1.091 142 I CA 1.157 62.540 61.300 0.139 0.000 1.368 142 I CB -0.106 37.968 38.000 0.124 0.000 1.058 142 I HN 0.215 nan 8.210 nan 0.000 0.410 143 L N 0.046 121.343 121.223 0.125 0.000 2.376 143 L HA -0.090 4.252 4.340 0.002 0.000 0.219 143 L C 2.127 179.080 176.870 0.139 0.000 1.133 143 L CA 1.361 56.276 54.840 0.123 0.000 0.816 143 L CB -0.682 41.430 42.059 0.088 0.000 0.933 143 L HN 0.431 nan 8.230 nan 0.000 0.449 144 T N -6.831 107.818 114.554 0.157 0.000 2.975 144 T HA 0.056 4.407 4.350 0.002 0.000 0.257 144 T C 1.159 176.019 174.700 0.266 0.000 1.003 144 T CA 0.004 62.211 62.100 0.179 0.000 0.932 144 T CB 0.240 69.189 68.868 0.135 0.000 1.087 144 T HN 0.290 nan 8.240 nan 0.000 0.512 145 H N -0.514 118.628 119.070 0.120 0.000 2.006 145 H HA 0.487 5.044 4.556 0.002 0.000 0.189 145 H C 1.300 176.696 175.328 0.114 0.000 0.887 145 H CA 0.058 56.176 56.048 0.118 0.000 0.958 145 H CB -0.204 29.616 29.762 0.096 0.000 1.163 145 H HN 0.038 nan 8.280 nan 0.000 0.364 146 L N 1.419 122.689 121.223 0.079 0.000 2.005 146 L HA 0.031 4.372 4.340 0.002 0.000 0.207 146 L C 0.486 177.370 176.870 0.023 0.000 1.072 146 L CA 1.470 56.313 54.840 0.006 0.000 0.744 146 L CB -0.794 41.325 42.059 0.098 0.000 0.895 146 L HN 0.362 nan 8.230 nan 0.000 0.433 147 E N 0.206 120.456 120.200 0.083 0.000 2.360 147 E HA 0.177 4.528 4.350 0.002 0.000 0.269 147 E C -0.801 175.858 176.600 0.098 0.000 1.022 147 E CA -0.115 56.340 56.400 0.092 0.000 0.887 147 E CB 1.731 31.509 29.700 0.130 0.000 0.990 147 E HN -0.110 nan 8.360 nan 0.000 0.426 148 V N 5.386 125.339 119.914 0.064 0.000 2.325 148 V HA 0.197 4.318 4.120 0.002 0.000 0.280 148 V C 0.668 176.777 176.094 0.025 0.000 1.016 148 V CA -0.498 61.831 62.300 0.049 0.000 0.818 148 V CB 0.861 32.681 31.823 -0.005 0.000 1.019 148 V HN 0.578 nan 8.190 nan 0.000 0.434 149 R N 2.448 122.996 120.500 0.080 0.000 2.509 149 R HA 0.286 4.627 4.340 0.002 0.000 0.297 149 R C -0.964 175.049 176.300 -0.478 0.000 0.951 149 R CA 0.166 56.194 56.100 -0.120 0.000 1.103 149 R CB 0.895 31.164 30.300 -0.051 0.000 1.283 149 R HN 0.579 nan 8.270 nan 0.000 0.534 150 Y N 0.832 120.993 120.300 -0.232 0.000 2.421 150 Y HA 0.310 4.861 4.550 0.002 0.000 0.339 150 Y C -1.555 174.072 175.900 -0.455 0.000 0.996 150 Y CA -2.715 55.149 58.100 -0.393 0.000 1.046 150 Y CB 1.660 39.715 38.460 -0.676 0.000 1.226 150 Y HN -0.194 nan 8.280 nan 0.000 0.445 151 P HA -0.139 nan 4.420 nan 0.000 0.218 151 P C 1.273 178.447 177.300 -0.210 0.000 1.148 151 P CA 1.802 64.796 63.100 -0.175 0.000 0.822 151 P CB 0.186 31.815 31.700 -0.117 0.000 0.784 152 G N -1.118 107.489 108.800 -0.321 0.000 2.679 152 G HA2 0.194 4.155 3.960 0.002 0.000 0.212 152 G HA3 0.194 4.155 3.960 0.002 0.000 0.212 152 G C 0.288 175.072 174.900 -0.193 0.000 1.137 152 G CA 0.153 45.114 45.100 -0.232 0.000 0.787 152 G HN 0.436 nan 8.290 nan 0.000 0.534 153 F N -3.414 116.482 119.950 -0.089 0.000 3.032 153 F HA 0.547 5.076 4.527 0.002 0.000 0.331 153 F C -0.989 174.773 175.800 -0.064 0.000 1.125 153 F CA -2.240 55.647 58.000 -0.188 0.000 0.873 153 F CB 0.576 39.226 39.000 -0.582 0.000 1.374 153 F HN -0.260 nan 8.300 nan 0.000 0.452 154 R N 1.211 121.893 120.500 0.302 0.000 2.368 154 R HA 0.677 5.018 4.340 0.002 0.000 0.302 154 R C 0.288 176.807 176.300 0.364 0.000 1.002 154 R CA -0.031 56.216 56.100 0.246 0.000 0.929 154 R CB 1.070 31.467 30.300 0.161 0.000 1.073 154 R HN 1.469 nan 8.270 nan 0.000 0.464 155 G N 1.198 110.176 108.800 0.296 0.000 2.582 155 G HA2 -0.211 3.751 3.960 0.002 0.000 0.222 155 G HA3 -0.211 3.751 3.960 0.002 0.000 0.222 155 G C -0.210 174.903 174.900 0.354 0.000 1.311 155 G CA -0.936 44.335 45.100 0.284 0.000 0.915 155 G HN 0.402 nan 8.290 nan 0.000 0.528 156 L N 0.884 122.251 121.223 0.239 0.000 2.640 156 L HA 0.266 4.608 4.340 0.002 0.000 0.230 156 L C 1.397 178.282 176.870 0.025 0.000 1.123 156 L CA 1.214 56.155 54.840 0.169 0.000 0.900 156 L CB -1.139 41.006 42.059 0.143 0.000 1.146 156 L HN 1.028 nan 8.230 nan 0.000 0.484 157 N N 0.855 119.530 118.700 -0.041 0.000 2.714 157 N HA -0.229 4.513 4.740 0.002 0.000 0.253 157 N C -0.268 175.185 175.510 -0.095 0.000 1.024 157 N CA 0.286 53.204 53.050 -0.221 0.000 0.726 157 N CB -1.187 36.898 38.487 -0.670 0.000 0.908 157 N HN 0.260 nan 8.380 nan 0.000 0.542 158 L N -0.223 120.989 121.223 -0.017 0.000 2.472 158 L HA 0.271 4.612 4.340 0.002 0.000 0.260 158 L C 1.592 178.487 176.870 0.042 0.000 1.209 158 L CA -0.127 54.724 54.840 0.020 0.000 0.817 158 L CB 0.327 42.402 42.059 0.028 0.000 1.106 158 L HN 0.415 nan 8.230 nan 0.000 0.479 159 T N -2.596 112.015 114.554 0.095 0.000 2.856 159 T HA -0.029 4.322 4.350 0.002 0.000 0.306 159 T C 0.855 175.657 174.700 0.169 0.000 1.062 159 T CA -0.148 62.048 62.100 0.160 0.000 1.083 159 T CB 0.495 69.533 68.868 0.284 0.000 0.984 159 T HN 0.517 nan 8.240 nan 0.000 0.542 160 Y N 2.202 122.561 120.300 0.100 0.000 2.114 160 Y HA -0.179 4.373 4.550 0.002 0.000 0.282 160 Y C 2.489 178.427 175.900 0.064 0.000 1.165 160 Y CA 2.356 60.528 58.100 0.119 0.000 1.148 160 Y CB -0.296 38.239 38.460 0.126 0.000 0.972 160 Y HN 0.801 nan 8.280 nan 0.000 0.504 161 E N -0.692 119.699 120.200 0.318 0.000 2.409 161 E HA -0.093 4.259 4.350 0.002 0.000 0.198 161 E C 2.210 178.732 176.600 -0.130 0.000 1.024 161 E CA 1.084 57.547 56.400 0.105 0.000 0.861 161 E CB -0.980 28.791 29.700 0.117 0.000 0.788 161 E HN 0.470 nan 8.360 nan 0.000 0.521 162 V N 1.602 121.443 119.914 -0.122 0.000 2.346 162 V HA -0.176 3.945 4.120 0.002 0.000 0.244 162 V C 2.547 178.506 176.094 -0.225 0.000 1.037 162 V CA 1.082 63.281 62.300 -0.169 0.000 1.029 162 V CB -0.529 31.241 31.823 -0.089 0.000 0.663 162 V HN 0.149 nan 8.190 nan 0.000 0.454 163 L N 0.144 121.205 121.223 -0.270 0.000 1.990 163 L HA -0.264 4.077 4.340 0.002 0.000 0.213 163 L C 2.639 179.011 176.870 -0.831 0.000 1.072 163 L CA 2.377 56.949 54.840 -0.448 0.000 0.755 163 L CB -0.742 41.087 42.059 -0.382 0.000 0.889 163 L HN 0.456 nan 8.230 nan 0.000 0.432 164 E N 0.357 119.955 120.200 -1.003 0.000 2.085 164 E HA -0.216 4.135 4.350 0.002 0.000 0.194 164 E C 2.160 178.509 176.600 -0.418 0.000 0.994 164 E CA 1.346 57.187 56.400 -0.932 0.000 0.801 164 E CB -0.203 29.226 29.700 -0.453 0.000 0.743 164 E HN 0.485 nan 8.360 nan 0.000 0.453 165 G N 1.350 109.985 108.800 -0.275 0.000 2.418 165 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 165 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 165 G C 1.627 176.507 174.900 -0.033 0.000 1.158 165 G CA 0.935 45.954 45.100 -0.136 0.000 0.771 165 G HN 0.268 nan 8.290 nan 0.000 0.545 166 I N 1.298 121.805 120.570 -0.104 0.000 2.142 166 I HA -0.193 3.978 4.170 0.002 0.000 0.240 166 I C 3.271 179.463 176.117 0.126 0.000 1.078 166 I CA 1.133 62.454 61.300 0.034 0.000 1.343 166 I CB -0.199 37.761 38.000 -0.066 0.000 1.046 166 I HN 0.254 nan 8.210 nan 0.000 0.405 167 A N 0.221 122.959 122.820 -0.137 0.000 2.015 167 A HA -0.177 4.144 4.320 0.002 0.000 0.219 167 A C 2.287 179.823 177.584 -0.082 0.000 1.163 167 A CA 2.212 54.170 52.037 -0.131 0.000 0.646 167 A CB -0.820 18.053 19.000 -0.211 0.000 0.806 167 A HN 0.555 nan 8.150 nan 0.000 0.448 168 T N -3.376 111.145 114.554 -0.056 0.000 3.000 168 T HA -0.009 4.342 4.350 0.002 0.000 0.248 168 T C 1.781 176.456 174.700 -0.040 0.000 1.034 168 T CA 0.745 62.824 62.100 -0.036 0.000 1.060 168 T CB -0.675 68.191 68.868 -0.003 0.000 0.983 168 T HN 0.746 nan 8.240 nan 0.000 0.482 169 H N 1.653 120.690 119.070 -0.055 0.000 2.426 169 H HA 0.066 4.623 4.556 0.002 0.000 0.298 169 H C 0.537 175.863 175.328 -0.003 0.000 1.107 169 H CA 1.131 57.160 56.048 -0.032 0.000 1.298 169 H CB -0.190 29.547 29.762 -0.041 0.000 1.377 169 H HN 0.508 nan 8.280 nan 0.000 0.519 170 E N 0.188 119.949 120.200 -0.731 0.000 2.405 170 E HA 0.736 5.088 4.350 0.002 0.000 0.249 170 E C -0.588 175.881 176.600 -0.218 0.000 1.028 170 E CA -0.564 55.578 56.400 -0.430 0.000 0.897 170 E CB 1.937 31.342 29.700 -0.492 0.000 1.262 170 E HN 0.431 nan 8.360 nan 0.000 0.442 181 Y N 1.246 121.525 120.300 -0.035 0.000 2.345 181 Y HA 0.623 5.174 4.550 0.002 0.000 0.331 181 Y C 0.548 176.456 175.900 0.014 0.000 0.959 181 Y CA -0.692 57.398 58.100 -0.017 0.000 1.204 181 Y CB 1.336 39.740 38.460 -0.093 0.000 1.135 181 Y HN 0.742 nan 8.280 nan 0.000 0.477 182 E N 1.655 121.944 120.200 0.148 0.000 2.345 182 E HA 0.608 4.960 4.350 0.002 0.000 0.259 182 E C 0.486 177.158 176.600 0.119 0.000 1.117 182 E CA 0.072 56.534 56.400 0.102 0.000 0.913 182 E CB 1.063 30.801 29.700 0.063 0.000 1.057 182 E HN 0.847 nan 8.360 nan 0.000 0.432 183 G N 0.410 109.258 108.800 0.080 0.000 2.428 183 G HA2 -0.199 3.762 3.960 0.002 0.000 0.202 183 G HA3 -0.199 3.762 3.960 0.002 0.000 0.202 183 G C -0.140 174.798 174.900 0.063 0.000 1.247 183 G CA -0.501 44.646 45.100 0.077 0.000 1.020 183 G HN 0.449 nan 8.290 nan 0.000 0.529 184 Q N 0.461 120.301 119.800 0.067 0.000 2.164 184 Q HA 0.417 4.758 4.340 0.002 0.000 0.226 184 Q C 1.127 177.157 176.000 0.050 0.000 0.813 184 Q CA 1.059 56.894 55.803 0.053 0.000 0.978 184 Q CB 1.189 29.964 28.738 0.061 0.000 1.149 184 Q HN 2.416 nan 8.270 nan 0.000 0.489 185 G N 2.097 110.935 108.800 0.063 0.000 2.814 185 G HA2 -0.260 3.702 3.960 0.002 0.000 0.677 185 G HA3 -0.260 3.702 3.960 0.002 0.000 0.677 185 G C 0.096 175.025 174.900 0.048 0.000 1.429 185 G CA -0.150 44.981 45.100 0.052 0.000 0.868 185 G HN 0.241 nan 8.290 nan 0.000 0.553 186 T N -0.884 113.693 114.554 0.037 0.000 2.855 186 T HA 0.388 4.739 4.350 0.002 0.000 0.314 186 T C 1.902 176.614 174.700 0.020 0.000 1.077 186 T CA 0.149 62.270 62.100 0.034 0.000 1.095 186 T CB 1.133 70.010 68.868 0.015 0.000 0.987 186 T HN 1.094 nan 8.240 nan 0.000 0.546 187 L N 0.297 121.535 121.223 0.026 0.000 2.275 187 L HA -0.077 4.265 4.340 0.002 0.000 0.215 187 L C 2.578 179.450 176.870 0.003 0.000 1.119 187 L CA 1.397 56.240 54.840 0.005 0.000 0.790 187 L CB -0.393 41.662 42.059 -0.007 0.000 0.919 187 L HN 0.787 nan 8.230 nan 0.000 0.443 188 E N -0.008 120.193 120.200 0.001 0.000 2.051 188 E HA -0.209 4.143 4.350 0.002 0.000 0.192 188 E C 2.218 178.786 176.600 -0.053 0.000 0.991 188 E CA 1.510 57.893 56.400 -0.029 0.000 0.799 188 E CB -0.272 29.394 29.700 -0.057 0.000 0.748 188 E HN 0.530 nan 8.360 nan 0.000 0.449 189 A N 0.663 123.453 122.820 -0.050 0.000 1.933 189 A HA -0.271 4.050 4.320 0.002 0.000 0.218 189 A C 2.060 179.648 177.584 0.007 0.000 1.175 189 A CA 1.639 53.650 52.037 -0.044 0.000 0.628 189 A CB -0.506 18.484 19.000 -0.017 0.000 0.814 189 A HN 0.211 nan 8.150 nan 0.000 0.444 190 Q N -0.722 119.086 119.800 0.013 0.000 2.119 190 Q HA -0.088 4.253 4.340 0.002 0.000 0.201 190 Q C 2.086 178.091 176.000 0.009 0.000 0.972 190 Q CA 1.418 57.235 55.803 0.024 0.000 0.847 190 Q CB -0.286 28.459 28.738 0.012 0.000 0.903 190 Q HN 0.480 nan 8.270 nan 0.000 0.433 191 V N 0.013 119.919 119.914 -0.013 0.000 2.358 191 V HA -0.233 3.888 4.120 0.002 0.000 0.246 191 V C 2.180 178.247 176.094 -0.045 0.000 1.047 191 V CA 1.347 63.633 62.300 -0.022 0.000 1.035 191 V CB -0.304 31.504 31.823 -0.024 0.000 0.658 191 V HN 0.202 nan 8.190 nan 0.000 0.452 192 V N 0.419 120.282 119.914 -0.084 0.000 2.282 192 V HA -0.343 3.778 4.120 0.002 0.000 0.249 192 V C 2.299 178.323 176.094 -0.117 0.000 1.057 192 V CA 2.591 64.789 62.300 -0.169 0.000 1.032 192 V CB -0.729 30.917 31.823 -0.295 0.000 0.645 192 V HN 0.660 nan 8.190 nan 0.000 0.447 193 D N -0.473 119.937 120.400 0.016 0.000 2.144 193 D HA -0.153 4.488 4.640 0.002 0.000 0.200 193 D C 1.881 178.228 176.300 0.079 0.000 0.978 193 D CA 0.936 55.015 54.000 0.131 0.000 0.833 193 D CB -0.118 40.800 40.800 0.196 0.000 0.961 193 D HN 0.308 nan 8.370 nan 0.000 0.470 194 L N 0.005 121.249 121.223 0.036 0.000 2.141 194 L HA 0.009 4.350 4.340 0.002 0.000 0.209 194 L C 2.003 178.877 176.870 0.006 0.000 1.094 194 L CA 1.550 56.403 54.840 0.022 0.000 0.763 194 L CB -0.649 41.419 42.059 0.014 0.000 0.908 194 L HN -0.094 nan 8.230 nan 0.000 0.437 195 S N -0.582 115.108 115.700 -0.016 0.000 2.428 195 S HA -0.146 4.326 4.470 0.002 0.000 0.230 195 S C 1.559 176.133 174.600 -0.043 0.000 1.014 195 S CA 0.991 59.166 58.200 -0.041 0.000 0.957 195 S CB -0.362 62.791 63.200 -0.077 0.000 0.784 195 S HN 0.593 nan 8.310 nan 0.000 0.499 196 D N 2.101 122.502 120.400 0.002 0.000 2.084 196 D HA -0.032 4.609 4.640 0.002 0.000 0.194 196 D C 2.089 178.522 176.300 0.221 0.000 0.990 196 D CA 1.467 55.533 54.000 0.109 0.000 0.826 196 D CB -0.428 40.529 40.800 0.261 0.000 0.971 196 D HN 0.270 nan 8.370 nan 0.000 0.453 197 A N 0.200 123.136 122.820 0.194 0.000 1.883 197 A HA -0.170 4.151 4.320 0.002 0.000 0.217 197 A C 2.330 179.950 177.584 0.059 0.000 1.186 197 A CA 1.571 53.709 52.037 0.168 0.000 0.624 197 A CB -0.827 18.208 19.000 0.058 0.000 0.822 197 A HN 0.301 nan 8.150 nan 0.000 0.444 198 I N 0.204 120.745 120.570 -0.047 0.000 2.163 198 I HA -0.249 3.923 4.170 0.002 0.000 0.243 198 I C 2.916 179.030 176.117 -0.005 0.000 1.085 198 I CA 1.271 62.493 61.300 -0.129 0.000 1.347 198 I CB -0.902 37.066 38.000 -0.053 0.000 1.044 198 I HN 0.332 nan 8.210 nan 0.000 0.408 199 A N -0.841 121.974 122.820 -0.008 0.000 1.883 199 A HA -0.269 4.052 4.320 0.002 0.000 0.217 199 A C 2.409 180.018 177.584 0.041 0.000 1.186 199 A CA 1.641 53.626 52.037 -0.087 0.000 0.624 199 A CB -1.231 17.604 19.000 -0.276 0.000 0.822 199 A HN 0.447 nan 8.150 nan 0.000 0.444 200 Y N -0.176 120.201 120.300 0.129 0.000 2.053 200 Y HA -0.237 4.314 4.550 0.002 0.000 0.277 200 Y C 2.997 178.955 175.900 0.097 0.000 1.159 200 Y CA 1.492 59.675 58.100 0.139 0.000 1.125 200 Y CB -0.338 38.195 38.460 0.121 0.000 0.969 200 Y HN 0.371 nan 8.280 nan 0.000 0.492 201 A N 0.016 122.996 122.820 0.267 0.000 1.873 201 A HA -0.295 4.027 4.320 0.002 0.000 0.218 201 A C 2.354 180.037 177.584 0.165 0.000 1.193 201 A CA 2.308 54.443 52.037 0.164 0.000 0.629 201 A CB -1.493 17.536 19.000 0.048 0.000 0.826 201 A HN 0.523 nan 8.150 nan 0.000 0.447 202 A N -1.449 121.484 122.820 0.189 0.000 1.877 202 A HA -0.146 4.175 4.320 0.002 0.000 0.216 202 A C 2.070 179.792 177.584 0.230 0.000 1.186 202 A CA 2.037 54.210 52.037 0.227 0.000 0.620 202 A CB -0.825 18.337 19.000 0.271 0.000 0.822 202 A HN 0.638 nan 8.150 nan 0.000 0.443 203 H N -0.232 118.864 119.070 0.043 0.000 2.403 203 H HA -0.008 4.550 4.556 0.002 0.000 0.298 203 H C 1.654 176.927 175.328 -0.092 0.000 1.059 203 H CA 1.310 57.355 56.048 -0.005 0.000 1.363 203 H CB -0.205 29.570 29.762 0.022 0.000 1.410 203 H HN 0.418 nan 8.280 nan 0.000 0.528 204 D N 0.046 120.464 120.400 0.030 0.000 2.104 204 D HA -0.138 4.503 4.640 0.002 0.000 0.194 204 D C 2.267 178.291 176.300 -0.460 0.000 0.994 204 D CA 0.636 54.473 54.000 -0.273 0.000 0.830 204 D CB -0.446 40.246 40.800 -0.181 0.000 0.959 204 D HN 0.186 nan 8.370 nan 0.000 0.452 205 L N 0.828 121.932 121.223 -0.198 0.000 2.012 205 L HA -0.195 4.147 4.340 0.002 0.000 0.210 205 L C 1.754 178.568 176.870 -0.093 0.000 1.073 205 L CA 1.911 56.668 54.840 -0.137 0.000 0.748 205 L CB -0.550 41.550 42.059 0.068 0.000 0.891 205 L HN -0.099 nan 8.230 nan 0.000 0.431 206 D N -0.872 119.489 120.400 -0.065 0.000 2.084 206 D HA -0.218 4.423 4.640 0.002 0.000 0.194 206 D C 1.745 177.952 176.300 -0.155 0.000 0.990 206 D CA 1.613 55.574 54.000 -0.066 0.000 0.826 206 D CB -0.082 40.621 40.800 -0.161 0.000 0.971 206 D HN 0.392 nan 8.370 nan 0.000 0.453 207 D N -0.604 119.636 120.400 -0.267 0.000 2.149 207 D HA -0.082 4.559 4.640 0.002 0.000 0.198 207 D C 2.057 178.071 176.300 -0.478 0.000 0.990 207 D CA 1.325 55.116 54.000 -0.348 0.000 0.839 207 D CB -0.795 39.783 40.800 -0.370 0.000 0.948 207 D HN 0.381 nan 8.370 nan 0.000 0.460 208 G N -0.131 108.264 108.800 -0.675 0.000 2.446 208 G HA2 -0.264 3.697 3.960 0.002 0.000 0.217 208 G HA3 -0.264 3.697 3.960 0.002 0.000 0.217 208 G C 1.434 176.065 174.900 -0.449 0.000 1.168 208 G CA 0.323 44.984 45.100 -0.731 0.000 0.771 208 G HN 0.177 nan 8.290 nan 0.000 0.551 209 F N 1.028 120.832 119.950 -0.244 0.000 2.113 209 F HA 0.108 4.636 4.527 0.002 0.000 0.297 209 F C 2.945 178.621 175.800 -0.207 0.000 1.103 209 F CA 1.154 59.045 58.000 -0.182 0.000 1.248 209 F CB -0.341 38.576 39.000 -0.138 0.000 0.999 209 F HN -0.016 nan 8.300 nan 0.000 0.475 210 R N 0.102 120.564 120.500 -0.063 0.000 2.080 210 R HA -0.165 4.176 4.340 0.002 0.000 0.236 210 R C 2.303 178.443 176.300 -0.266 0.000 1.137 210 R CA 1.480 57.440 56.100 -0.233 0.000 0.943 210 R CB -1.070 29.074 30.300 -0.261 0.000 0.846 210 R HN 0.254 nan 8.270 nan 0.000 0.431 211 A N 0.222 122.951 122.820 -0.151 0.000 2.178 211 A HA 0.023 4.344 4.320 0.002 0.000 0.218 211 A C 1.596 179.169 177.584 -0.017 0.000 1.157 211 A CA 1.211 53.245 52.037 -0.005 0.000 0.689 211 A CB -0.594 18.304 19.000 -0.169 0.000 0.787 211 A HN 0.585 nan 8.150 nan 0.000 0.465 212 G N -1.874 106.874 108.800 -0.086 0.000 2.143 212 G HA2 -0.274 3.687 3.960 0.002 0.000 0.248 212 G HA3 -0.274 3.687 3.960 0.002 0.000 0.248 212 G C 0.668 175.445 174.900 -0.204 0.000 0.991 212 G CA 0.568 45.618 45.100 -0.084 0.000 0.689 212 G HN 0.499 nan 8.290 nan 0.000 0.522 213 L N -0.906 120.166 121.223 -0.251 0.000 2.354 213 L HA 0.392 4.733 4.340 0.002 0.000 0.212 213 L C 1.437 178.102 176.870 -0.342 0.000 1.091 213 L CA 0.410 55.050 54.840 -0.333 0.000 0.828 213 L CB 0.033 41.907 42.059 -0.308 0.000 0.973 213 L HN 0.190 nan 8.230 nan 0.000 0.461 214 L N 0.115 121.065 121.223 -0.454 0.000 2.295 214 L HA 0.361 4.702 4.340 0.002 0.000 0.285 214 L C -0.484 176.151 176.870 -0.392 0.000 1.035 214 L CA -0.550 53.947 54.840 -0.571 0.000 0.806 214 L CB 1.131 42.477 42.059 -1.188 0.000 1.214 214 L HN 0.062 nan 8.230 nan 0.000 0.426 215 H N 3.655 122.795 119.070 0.116 0.000 2.479 215 H HA 0.283 4.840 4.556 0.002 0.000 0.335 215 H C -2.148 173.470 175.328 0.483 0.000 1.142 215 H CA -2.172 54.057 56.048 0.302 0.000 1.234 215 H CB 1.823 31.691 29.762 0.176 0.000 1.503 215 H HN 0.307 nan 8.280 nan 0.000 0.510 216 P HA 0.188 nan 4.420 nan 0.000 0.252 216 P C 0.452 177.860 177.300 0.180 0.000 1.727 216 P CA 0.546 63.796 63.100 0.251 0.000 1.134 216 P CB 0.074 31.798 31.700 0.039 0.000 1.876 217 E N 1.418 121.740 120.200 0.204 0.000 1.376 217 E HA -0.051 4.300 4.350 0.002 0.000 0.202 217 E C 0.995 177.686 176.600 0.151 0.000 0.934 217 E CA -0.136 56.343 56.400 0.132 0.000 0.997 217 E CB -1.184 28.585 29.700 0.115 0.000 4.505 217 E HN 0.437 nan 8.360 nan 0.000 0.688 218 E N 0.509 120.851 120.200 0.238 0.000 2.478 218 E HA 0.255 4.606 4.350 0.002 0.000 0.194 218 E C 1.898 178.558 176.600 0.100 0.000 1.045 218 E CA 0.348 56.912 56.400 0.273 0.000 0.868 218 E CB 0.105 30.079 29.700 0.457 0.000 0.885 218 E HN 0.569 nan 8.360 nan 0.000 0.505 219 L N 1.039 122.310 121.223 0.080 0.000 2.191 219 L HA -0.172 4.169 4.340 0.002 0.000 0.212 219 L C 2.386 179.187 176.870 -0.115 0.000 1.103 219 L CA 0.874 55.679 54.840 -0.058 0.000 0.769 219 L CB -0.312 41.751 42.059 0.006 0.000 0.908 219 L HN 0.024 nan 8.230 nan 0.000 0.438 220 K N 0.531 120.907 120.400 -0.040 0.000 2.360 220 K HA -0.180 4.141 4.320 0.002 0.000 0.201 220 K C 1.780 178.353 176.600 -0.045 0.000 1.046 220 K CA 1.238 57.505 56.287 -0.032 0.000 0.945 220 K CB -0.101 32.403 32.500 0.008 0.000 0.750 220 K HN 0.145 nan 8.250 nan 0.000 0.464 221 E N 0.023 120.181 120.200 -0.070 0.000 2.482 221 E HA 0.014 4.365 4.350 0.002 0.000 0.196 221 E C -0.581 175.953 176.600 -0.110 0.000 1.047 221 E CA 0.341 56.722 56.400 -0.031 0.000 0.869 221 E CB 0.426 30.208 29.700 0.137 0.000 0.836 221 E HN 0.047 nan 8.360 nan 0.000 0.520 222 V N 1.303 121.091 119.914 -0.210 0.000 2.380 222 V HA 0.087 4.208 4.120 0.002 0.000 0.286 222 V C 1.099 177.122 176.094 -0.119 0.000 1.015 222 V CA -0.554 61.645 62.300 -0.168 0.000 0.834 222 V CB 1.719 33.382 31.823 -0.267 0.000 1.009 222 V HN 0.038 nan 8.190 nan 0.000 0.428 223 E N 2.505 122.661 120.200 -0.073 0.000 2.086 223 E HA -0.271 4.081 4.350 0.002 0.000 0.200 223 E C 1.946 178.478 176.600 -0.113 0.000 1.012 223 E CA 1.831 58.187 56.400 -0.074 0.000 0.812 223 E CB 0.172 29.843 29.700 -0.049 0.000 0.743 223 E HN 0.647 nan 8.360 nan 0.000 0.453 224 L N 0.562 121.702 121.223 -0.138 0.000 2.046 224 L HA -0.182 4.159 4.340 0.002 0.000 0.208 224 L C 2.198 178.949 176.870 -0.199 0.000 1.077 224 L CA 1.362 56.063 54.840 -0.233 0.000 0.747 224 L CB -0.507 41.379 42.059 -0.287 0.000 0.896 224 L HN 0.170 nan 8.230 nan 0.000 0.432 225 L N -0.708 120.426 121.223 -0.148 0.000 2.017 225 L HA -0.215 4.126 4.340 0.002 0.000 0.208 225 L C 2.666 179.468 176.870 -0.114 0.000 1.073 225 L CA 1.903 56.668 54.840 -0.126 0.000 0.745 225 L CB -1.091 40.877 42.059 -0.152 0.000 0.894 225 L HN 0.439 nan 8.230 nan 0.000 0.432 226 Q N -0.709 119.025 119.800 -0.109 0.000 2.046 226 Q HA -0.118 4.223 4.340 0.002 0.000 0.200 226 Q C 2.224 178.173 176.000 -0.086 0.000 0.975 226 Q CA 1.963 57.715 55.803 -0.085 0.000 0.836 226 Q CB -0.353 28.343 28.738 -0.070 0.000 0.896 226 Q HN 0.449 nan 8.270 nan 0.000 0.428 227 A N 0.076 122.835 122.820 -0.102 0.000 1.940 227 A HA -0.154 4.167 4.320 0.002 0.000 0.219 227 A C 2.105 179.628 177.584 -0.102 0.000 1.176 227 A CA 1.535 53.512 52.037 -0.100 0.000 0.631 227 A CB -0.770 18.158 19.000 -0.121 0.000 0.814 227 A HN 0.451 nan 8.150 nan 0.000 0.446 228 L N -1.018 120.131 121.223 -0.124 0.000 2.023 228 L HA -0.137 4.204 4.340 0.002 0.000 0.205 228 L C 3.125 179.945 176.870 -0.083 0.000 1.073 228 L CA 1.038 55.813 54.840 -0.108 0.000 0.745 228 L CB -0.602 41.383 42.059 -0.124 0.000 0.900 228 L HN 0.411 nan 8.230 nan 0.000 0.435 229 A N -0.003 122.767 122.820 -0.084 0.000 1.940 229 A HA -0.170 4.151 4.320 0.002 0.000 0.219 229 A C 2.260 179.805 177.584 -0.065 0.000 1.176 229 A CA 1.531 53.521 52.037 -0.078 0.000 0.631 229 A CB -0.665 18.286 19.000 -0.082 0.000 0.814 229 A HN 0.361 nan 8.150 nan 0.000 0.446 230 L N -1.160 120.027 121.223 -0.061 0.000 2.072 230 L HA -0.122 4.219 4.340 0.002 0.000 0.205 230 L C 2.649 179.492 176.870 -0.045 0.000 1.079 230 L CA 1.521 56.331 54.840 -0.049 0.000 0.752 230 L CB -0.430 41.601 42.059 -0.045 0.000 0.906 230 L HN 0.576 nan 8.230 nan 0.000 0.436 231 E N 0.215 120.385 120.200 -0.049 0.000 2.204 231 E HA -0.212 4.139 4.350 0.002 0.000 0.195 231 E C 1.260 177.837 176.600 -0.038 0.000 0.990 231 E CA 0.943 57.318 56.400 -0.042 0.000 0.821 231 E CB 0.303 29.975 29.700 -0.046 0.000 0.750 231 E HN 0.399 nan 8.360 nan 0.000 0.477 232 E N -0.757 119.417 120.200 -0.043 0.000 2.481 232 E HA 0.082 4.433 4.350 0.002 0.000 0.198 232 E C 0.788 177.364 176.600 -0.040 0.000 1.027 232 E CA 0.562 56.938 56.400 -0.040 0.000 0.900 232 E CB 0.933 30.607 29.700 -0.044 0.000 0.993 232 E HN 0.389 nan 8.360 nan 0.000 0.482 233 G N 2.022 110.798 108.800 -0.040 0.000 2.249 233 G HA2 -0.285 3.676 3.960 0.002 0.000 0.273 233 G HA3 -0.285 3.676 3.960 0.002 0.000 0.273 233 G C 0.199 175.072 174.900 -0.045 0.000 1.036 233 G CA 0.162 45.239 45.100 -0.038 0.000 0.824 233 G HN 0.123 nan 8.290 nan 0.000 0.504 234 L N 0.276 121.466 121.223 -0.054 0.000 2.473 234 L HA 0.327 4.668 4.340 0.002 0.000 0.265 234 L C 0.992 177.823 176.870 -0.064 0.000 1.243 234 L CA -0.049 54.751 54.840 -0.066 0.000 0.822 234 L CB 0.510 42.518 42.059 -0.085 0.000 1.101 234 L HN 0.237 nan 8.230 nan 0.000 0.507 235 D N 1.225 121.582 120.400 -0.073 0.000 2.522 235 D HA 0.082 4.723 4.640 0.002 0.000 0.218 235 D C 0.669 176.926 176.300 -0.072 0.000 1.149 235 D CA -0.287 53.675 54.000 -0.064 0.000 0.981 235 D CB 0.399 41.161 40.800 -0.062 0.000 1.041 235 D HN 0.237 nan 8.370 nan 0.000 0.518 236 L N 2.977 124.165 121.223 -0.058 0.000 2.633 236 L HA -0.028 4.313 4.340 0.002 0.000 0.235 236 L C 1.990 178.845 176.870 -0.025 0.000 1.163 236 L CA 0.765 55.575 54.840 -0.050 0.000 0.859 236 L CB -0.382 41.654 42.059 -0.037 0.000 0.973 236 L HN 0.467 nan 8.230 nan 0.000 0.451 237 L N -1.568 119.641 121.223 -0.024 0.000 2.316 237 L HA 0.121 4.462 4.340 0.002 0.000 0.207 237 L C 0.648 177.515 176.870 -0.004 0.000 1.070 237 L CA 0.266 55.101 54.840 -0.008 0.000 0.820 237 L CB 0.101 42.153 42.059 -0.011 0.000 0.992 237 L HN 0.073 nan 8.230 nan 0.000 0.466 238 R N 0.564 121.049 120.500 -0.024 0.000 2.518 238 R HA 0.301 4.642 4.340 0.002 0.000 0.296 238 R C -1.341 174.915 176.300 -0.073 0.000 1.080 238 R CA -0.511 55.572 56.100 -0.027 0.000 0.922 238 R CB 2.232 32.519 30.300 -0.020 0.000 1.184 238 R HN -0.108 nan 8.270 nan 0.000 0.445 239 L N 6.048 127.197 121.223 -0.124 0.000 2.399 239 L HA 0.275 4.616 4.340 0.002 0.000 0.257 239 L C -1.902 174.860 176.870 -0.181 0.000 1.236 239 L CA -1.713 52.999 54.840 -0.212 0.000 1.144 239 L CB 0.002 41.799 42.059 -0.436 0.000 1.379 239 L HN 0.412 nan 8.230 nan 0.000 0.414 240 P HA -0.092 nan 4.420 nan 0.000 0.270 240 P C 0.639 177.871 177.300 -0.113 0.000 1.221 240 P CA 0.026 63.067 63.100 -0.098 0.000 0.788 240 P CB 0.833 32.490 31.700 -0.072 0.000 0.904 241 E N 0.672 120.815 120.200 -0.095 0.000 2.068 241 E HA -0.236 4.115 4.350 0.002 0.000 0.207 241 E C 1.851 178.398 176.600 -0.089 0.000 1.032 241 E CA 1.347 57.690 56.400 -0.094 0.000 0.839 241 E CB -0.369 29.286 29.700 -0.074 0.000 0.758 241 E HN 0.402 nan 8.360 nan 0.000 0.457 242 L N 0.602 121.781 121.223 -0.073 0.000 2.079 242 L HA -0.241 4.100 4.340 0.002 0.000 0.210 242 L C 1.781 178.605 176.870 -0.076 0.000 1.081 242 L CA 1.904 56.706 54.840 -0.064 0.000 0.752 242 L CB -0.299 41.729 42.059 -0.052 0.000 0.896 242 L HN 0.233 nan 8.230 nan 0.000 0.433 243 D N -0.870 119.474 120.400 -0.094 0.000 2.144 243 D HA -0.180 4.461 4.640 0.002 0.000 0.200 243 D C 2.186 178.403 176.300 -0.137 0.000 0.978 243 D CA 0.827 54.761 54.000 -0.109 0.000 0.833 243 D CB -0.093 40.636 40.800 -0.120 0.000 0.961 243 D HN 0.227 nan 8.370 nan 0.000 0.470 244 R N 0.633 121.033 120.500 -0.168 0.000 2.075 244 R HA -0.012 4.329 4.340 0.002 0.000 0.232 244 R C 2.084 178.315 176.300 -0.115 0.000 1.126 244 R CA 0.946 56.930 56.100 -0.193 0.000 0.963 244 R CB 0.115 30.287 30.300 -0.214 0.000 0.858 244 R HN 0.076 nan 8.270 nan 0.000 0.435 245 R N -0.371 120.073 120.500 -0.092 0.000 2.120 245 R HA -0.070 4.271 4.340 0.002 0.000 0.234 245 R C 2.191 178.462 176.300 -0.048 0.000 1.123 245 R CA 1.283 57.345 56.100 -0.064 0.000 0.975 245 R CB -0.113 30.154 30.300 -0.056 0.000 0.866 245 R HN 0.111 nan 8.270 nan 0.000 0.446 246 V N 1.252 121.133 119.914 -0.056 0.000 2.453 246 V HA -0.173 3.948 4.120 0.002 0.000 0.247 246 V C 2.211 178.281 176.094 -0.040 0.000 1.048 246 V CA 1.168 63.443 62.300 -0.043 0.000 1.049 246 V CB -0.395 31.399 31.823 -0.049 0.000 0.672 246 V HN 0.341 nan 8.190 nan 0.000 0.457 247 L N 0.145 121.333 121.223 -0.059 0.000 2.017 247 L HA -0.112 4.229 4.340 0.002 0.000 0.208 247 L C 2.438 179.303 176.870 -0.008 0.000 1.073 247 L CA 2.034 56.844 54.840 -0.051 0.000 0.745 247 L CB -0.413 41.593 42.059 -0.088 0.000 0.894 247 L HN 0.222 nan 8.230 nan 0.000 0.432 248 V N 0.249 120.162 119.914 -0.001 0.000 2.307 248 V HA -0.245 3.876 4.120 0.002 0.000 0.245 248 V C 2.743 178.873 176.094 0.060 0.000 1.045 248 V CA 1.626 63.950 62.300 0.041 0.000 1.024 248 V CB -0.657 31.175 31.823 0.016 0.000 0.651 248 V HN 0.441 nan 8.190 nan 0.000 0.449 249 R N -0.384 120.136 120.500 0.033 0.000 2.081 249 R HA -0.156 4.185 4.340 0.002 0.000 0.235 249 R C 2.446 178.775 176.300 0.049 0.000 1.131 249 R CA 1.293 57.418 56.100 0.043 0.000 0.960 249 R CB -0.316 29.996 30.300 0.020 0.000 0.856 249 R HN 0.494 nan 8.270 nan 0.000 0.436 250 Q N 0.483 120.300 119.800 0.028 0.000 2.167 250 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 250 Q C 2.115 178.143 176.000 0.046 0.000 0.970 250 Q CA 0.934 56.751 55.803 0.024 0.000 0.855 250 Q CB -0.235 28.497 28.738 -0.009 0.000 0.911 250 Q HN 0.207 nan 8.270 nan 0.000 0.438 251 L N 0.298 121.558 121.223 0.062 0.000 2.056 251 L HA -0.102 4.239 4.340 0.002 0.000 0.207 251 L C 2.088 179.100 176.870 0.237 0.000 1.078 251 L CA 1.398 56.303 54.840 0.108 0.000 0.749 251 L CB -0.673 41.483 42.059 0.162 0.000 0.901 251 L HN 0.127 nan 8.230 nan 0.000 0.433 252 L N -0.673 120.683 121.223 0.223 0.000 2.046 252 L HA -0.134 4.207 4.340 0.002 0.000 0.208 252 L C 2.492 179.472 176.870 0.183 0.000 1.077 252 L CA 1.345 56.329 54.840 0.241 0.000 0.747 252 L CB -1.320 40.837 42.059 0.164 0.000 0.896 252 L HN 0.457 nan 8.230 nan 0.000 0.432 253 G N -1.284 107.586 108.800 0.116 0.000 2.422 253 G HA2 -0.335 3.626 3.960 0.002 0.000 0.218 253 G HA3 -0.335 3.626 3.960 0.002 0.000 0.218 253 G C 1.486 176.410 174.900 0.039 0.000 1.140 253 G CA 0.634 45.774 45.100 0.067 0.000 0.775 253 G HN 0.375 nan 8.290 nan 0.000 0.545 254 Y N 0.540 120.778 120.300 -0.103 0.000 2.200 254 Y HA -0.006 4.545 4.550 0.002 0.000 0.290 254 Y C 2.201 177.958 175.900 -0.238 0.000 1.137 254 Y CA 1.373 59.334 58.100 -0.233 0.000 1.163 254 Y CB -0.153 38.059 38.460 -0.413 0.000 0.988 254 Y HN 0.150 nan 8.280 nan 0.000 0.518 255 F N -0.379 119.601 119.950 0.050 0.000 2.234 255 F HA -0.062 4.466 4.527 0.002 0.000 0.296 255 F C 2.233 177.998 175.800 -0.059 0.000 1.089 255 F CA 0.962 58.948 58.000 -0.023 0.000 1.343 255 F CB -0.671 38.390 39.000 0.101 0.000 1.040 255 F HN 0.004 nan 8.300 nan 0.000 0.498 256 I N -0.619 120.035 120.570 0.141 0.000 2.226 256 I HA -0.300 3.871 4.170 0.002 0.000 0.245 256 I C 2.256 178.375 176.117 0.003 0.000 1.100 256 I CA 1.557 62.897 61.300 0.067 0.000 1.374 256 I CB -0.736 37.297 38.000 0.055 0.000 1.057 256 I HN 0.110 nan 8.210 nan 0.000 0.413 257 T N 0.741 115.265 114.554 -0.050 0.000 2.674 257 T HA -0.148 4.203 4.350 0.002 0.000 0.265 257 T C 2.080 176.711 174.700 -0.115 0.000 1.039 257 T CA 1.511 63.559 62.100 -0.086 0.000 1.150 257 T CB -0.349 68.450 68.868 -0.117 0.000 0.864 257 T HN 0.470 nan 8.240 nan 0.000 0.427 258 A N 1.504 124.198 122.820 -0.210 0.000 1.908 258 A HA 0.065 4.386 4.320 0.002 0.000 0.218 258 A C 2.635 180.185 177.584 -0.057 0.000 1.181 258 A CA 2.026 53.949 52.037 -0.190 0.000 0.627 258 A CB -1.159 17.647 19.000 -0.323 0.000 0.818 258 A HN 0.517 nan 8.150 nan 0.000 0.445 259 A N -0.132 122.683 122.820 -0.008 0.000 1.902 259 A HA -0.096 4.225 4.320 0.002 0.000 0.217 259 A C 2.145 179.736 177.584 0.011 0.000 1.181 259 A CA 1.580 53.630 52.037 0.022 0.000 0.623 259 A CB -0.598 18.428 19.000 0.043 0.000 0.818 259 A HN 0.513 nan 8.150 nan 0.000 0.443 260 I N -0.471 120.101 120.570 0.003 0.000 2.142 260 I HA -0.215 3.956 4.170 0.002 0.000 0.240 260 I C 2.586 178.722 176.117 0.031 0.000 1.078 260 I CA 1.330 62.637 61.300 0.011 0.000 1.343 260 I CB -0.414 37.583 38.000 -0.005 0.000 1.046 260 I HN 0.320 nan 8.210 nan 0.000 0.405 261 E N 1.153 121.361 120.200 0.013 0.000 2.017 261 E HA -0.226 4.125 4.350 0.002 0.000 0.193 261 E C 2.355 178.990 176.600 0.058 0.000 0.997 261 E CA 1.619 58.044 56.400 0.042 0.000 0.804 261 E CB -0.560 29.142 29.700 0.004 0.000 0.757 261 E HN 0.484 nan 8.360 nan 0.000 0.448 262 A N 1.004 123.835 122.820 0.018 0.000 1.948 262 A HA -0.189 4.132 4.320 0.002 0.000 0.220 262 A C 2.467 180.053 177.584 0.002 0.000 1.177 262 A CA 2.317 54.359 52.037 0.009 0.000 0.636 262 A CB -0.976 18.028 19.000 0.006 0.000 0.815 262 A HN 0.266 nan 8.150 nan 0.000 0.449 263 T N -1.557 113.003 114.554 0.010 0.000 2.867 263 T HA -0.116 4.235 4.350 0.002 0.000 0.268 263 T C 1.820 176.507 174.700 -0.020 0.000 1.057 263 T CA 1.228 63.318 62.100 -0.017 0.000 1.136 263 T CB -0.434 68.426 68.868 -0.013 0.000 0.874 263 T HN 0.742 nan 8.240 nan 0.000 0.466 264 H N 1.660 120.698 119.070 -0.054 0.000 2.293 264 H HA -0.033 4.524 4.556 0.002 0.000 0.300 264 H C 2.440 177.737 175.328 -0.052 0.000 1.082 264 H CA 1.345 57.367 56.048 -0.044 0.000 1.308 264 H CB 0.069 29.826 29.762 -0.008 0.000 1.375 264 H HN 0.247 nan 8.280 nan 0.000 0.495 265 R N 0.266 120.672 120.500 -0.157 0.000 2.113 265 R HA -0.152 4.189 4.340 0.002 0.000 0.231 265 R C 2.735 178.925 176.300 -0.184 0.000 1.129 265 R CA 1.902 57.885 56.100 -0.196 0.000 0.915 265 R CB -0.305 29.953 30.300 -0.070 0.000 0.837 265 R HN 0.396 nan 8.270 nan 0.000 0.430 266 R N 0.269 120.697 120.500 -0.119 0.000 2.170 266 R HA -0.131 4.210 4.340 0.002 0.000 0.242 266 R C 2.243 178.440 176.300 -0.171 0.000 1.145 266 R CA 1.383 57.417 56.100 -0.109 0.000 0.984 266 R CB -0.390 29.867 30.300 -0.071 0.000 0.869 266 R HN 0.158 nan 8.270 nan 0.000 0.455 267 V N 0.877 120.653 119.914 -0.230 0.000 2.407 267 V HA -0.147 3.974 4.120 0.002 0.000 0.245 267 V C 2.252 178.194 176.094 -0.255 0.000 1.041 267 V CA 1.490 63.599 62.300 -0.317 0.000 1.040 267 V CB -0.246 31.290 31.823 -0.477 0.000 0.671 267 V HN 0.199 nan 8.190 nan 0.000 0.455 268 E N 0.216 120.259 120.200 -0.261 0.000 2.017 268 E HA -0.177 4.174 4.350 0.002 0.000 0.193 268 E C 2.208 178.727 176.600 -0.135 0.000 0.997 268 E CA 1.037 57.318 56.400 -0.200 0.000 0.804 268 E CB -0.390 29.120 29.700 -0.317 0.000 0.757 268 E HN 0.521 nan 8.360 nan 0.000 0.448 269 E N 0.322 120.441 120.200 -0.135 0.000 2.396 269 E HA -0.133 4.219 4.350 0.002 0.000 0.200 269 E C 1.545 178.110 176.600 -0.057 0.000 1.023 269 E CA 0.807 57.160 56.400 -0.079 0.000 0.857 269 E CB -0.136 29.526 29.700 -0.064 0.000 0.775 269 E HN 0.220 nan 8.360 nan 0.000 0.525 270 A N -0.381 122.380 122.820 -0.099 0.000 2.169 270 A HA 0.365 4.686 4.320 0.002 0.000 0.210 270 A C 1.842 179.374 177.584 -0.088 0.000 1.168 270 A CA 0.893 52.867 52.037 -0.105 0.000 0.813 270 A CB 0.063 18.871 19.000 -0.319 0.000 0.861 270 A HN 0.245 nan 8.150 nan 0.000 0.481 271 G N -0.171 108.582 108.800 -0.079 0.000 2.155 271 G HA2 -0.204 3.758 3.960 0.002 0.000 0.257 271 G HA3 -0.204 3.758 3.960 0.002 0.000 0.257 271 G C 0.499 175.387 174.900 -0.020 0.000 0.983 271 G CA 0.610 45.691 45.100 -0.032 0.000 0.676 271 G HN 1.703 nan 8.290 nan 0.000 0.528 272 V N -2.143 117.727 119.914 -0.073 0.000 2.720 272 V HA 0.411 4.532 4.120 0.002 0.000 0.307 272 V C 0.893 177.036 176.094 0.082 0.000 1.071 272 V CA 0.816 63.098 62.300 -0.029 0.000 1.199 272 V CB 1.205 32.963 31.823 -0.108 0.000 0.900 272 V HN 0.313 nan 8.190 nan 0.000 0.494 273 Q N 2.453 122.303 119.800 0.084 0.000 2.118 273 Q HA 0.295 4.636 4.340 0.002 0.000 0.219 273 Q C 0.327 176.376 176.000 0.081 0.000 0.794 273 Q CA 0.589 56.447 55.803 0.091 0.000 1.035 273 Q CB 1.116 29.884 28.738 0.051 0.000 1.177 273 Q HN 1.136 nan 8.270 nan 0.000 0.478 274 S N -2.345 113.415 115.700 0.100 0.000 2.587 274 S HA 0.635 5.106 4.470 0.002 0.000 0.269 274 S C 0.416 175.078 174.600 0.103 0.000 1.154 274 S CA -0.190 58.060 58.200 0.083 0.000 0.824 274 S CB 1.137 64.368 63.200 0.051 0.000 1.118 274 S HN -0.017 nan 8.310 nan 0.000 0.462 275 A N 0.712 123.588 122.820 0.093 0.000 1.972 275 A HA -0.003 4.318 4.320 0.002 0.000 0.219 275 A C 1.889 179.519 177.584 0.076 0.000 1.169 275 A CA 2.119 54.213 52.037 0.096 0.000 0.635 275 A CB -1.126 17.928 19.000 0.089 0.000 0.810 275 A HN 0.920 nan 8.150 nan 0.000 0.446 276 E N 0.205 120.443 120.200 0.063 0.000 2.106 276 E HA -0.031 4.320 4.350 0.002 0.000 0.192 276 E C 2.017 178.653 176.600 0.059 0.000 0.984 276 E CA 1.337 57.770 56.400 0.054 0.000 0.806 276 E CB -0.413 29.309 29.700 0.037 0.000 0.750 276 E HN 0.494 nan 8.360 nan 0.000 0.458 277 A N -0.192 122.663 122.820 0.059 0.000 1.898 277 A HA -0.106 4.215 4.320 0.002 0.000 0.216 277 A C 2.461 180.083 177.584 0.062 0.000 1.181 277 A CA 1.409 53.481 52.037 0.060 0.000 0.620 277 A CB -0.687 18.341 19.000 0.046 0.000 0.819 277 A HN 0.177 nan 8.150 nan 0.000 0.442 278 V N 0.213 120.151 119.914 0.040 0.000 2.332 278 V HA -0.310 3.811 4.120 0.002 0.000 0.248 278 V C 2.664 178.805 176.094 0.077 0.000 1.055 278 V CA 2.342 64.655 62.300 0.021 0.000 1.038 278 V CB -0.839 30.991 31.823 0.011 0.000 0.651 278 V HN 0.530 nan 8.190 nan 0.000 0.450 279 R N -0.090 120.457 120.500 0.078 0.000 2.080 279 R HA -0.108 4.233 4.340 0.002 0.000 0.236 279 R C 2.271 178.625 176.300 0.090 0.000 1.137 279 R CA 1.489 57.640 56.100 0.085 0.000 0.943 279 R CB -0.332 30.021 30.300 0.089 0.000 0.846 279 R HN 0.428 nan 8.270 nan 0.000 0.431 280 R N 0.226 120.780 120.500 0.089 0.000 2.319 280 R HA 0.008 4.350 4.340 0.002 0.000 0.204 280 R C -0.044 176.315 176.300 0.098 0.000 0.954 280 R CA -0.076 56.070 56.100 0.078 0.000 1.066 280 R CB -0.229 30.108 30.300 0.062 0.000 0.991 280 R HN 0.213 nan 8.270 nan 0.000 0.486 281 H N 1.004 120.081 119.070 0.011 0.000 2.803 281 H HA 0.095 4.652 4.556 0.002 0.000 0.330 281 H C -1.647 173.681 175.328 0.001 0.000 1.057 281 H CA -2.053 53.997 56.048 0.002 0.000 1.458 281 H CB 1.338 31.097 29.762 -0.006 0.000 1.470 281 H HN -0.191 nan 8.280 nan 0.000 0.560 282 P HA -0.085 nan 4.420 nan 0.000 0.229 282 P C -0.755 176.421 177.300 -0.206 0.000 1.150 282 P CA 1.165 64.093 63.100 -0.287 0.000 0.765 282 P CB 0.290 31.802 31.700 -0.313 0.000 0.783 283 S N -2.919 112.673 115.700 -0.181 0.000 2.596 283 S HA 0.491 4.963 4.470 0.002 0.000 0.270 283 S C -0.651 174.032 174.600 0.137 0.000 1.155 283 S CA -1.188 57.014 58.200 0.004 0.000 0.827 283 S CB 1.736 64.937 63.200 0.003 0.000 1.130 283 S HN -0.217 nan 8.310 nan 0.000 0.467 284 R N 0.432 120.979 120.500 0.078 0.000 2.539 284 R HA 0.424 4.766 4.340 0.002 0.000 0.275 284 R C 0.380 176.716 176.300 0.059 0.000 1.077 284 R CA -0.276 55.863 56.100 0.064 0.000 1.097 284 R CB 0.324 30.644 30.300 0.033 0.000 1.018 284 R HN 0.651 nan 8.270 nan 0.000 0.483 285 L N 1.544 122.776 121.223 0.015 0.000 2.425 285 L HA 0.231 4.572 4.340 0.002 0.000 0.215 285 L C 0.814 177.659 176.870 -0.043 0.000 1.065 285 L CA -0.035 54.783 54.840 -0.038 0.000 0.842 285 L CB 0.097 42.079 42.059 -0.128 0.000 1.033 285 L HN 0.636 nan 8.230 nan 0.000 0.474 286 A N 1.112 123.914 122.820 -0.030 0.000 2.522 286 A HA 0.523 4.845 4.320 0.002 0.000 0.256 286 A C 0.187 177.770 177.584 -0.002 0.000 1.086 286 A CA 0.615 52.641 52.037 -0.019 0.000 0.763 286 A CB -0.227 18.768 19.000 -0.008 0.000 1.024 286 A HN 0.317 nan 8.150 nan 0.000 0.502 287 A N 1.712 124.533 122.820 0.001 0.000 2.583 287 A HA 0.703 5.025 4.320 0.002 0.000 0.289 287 A C -0.156 177.445 177.584 0.027 0.000 1.151 287 A CA -0.411 51.635 52.037 0.016 0.000 0.695 287 A CB 0.560 19.567 19.000 0.011 0.000 1.290 287 A HN 0.862 nan 8.150 nan 0.000 0.419 288 L N 0.524 121.774 121.223 0.045 0.000 2.672 288 L HA 0.511 4.852 4.340 0.002 0.000 0.236 288 L C 1.133 178.032 176.870 0.049 0.000 1.092 288 L CA 1.344 56.224 54.840 0.068 0.000 0.887 288 L CB -0.089 42.046 42.059 0.126 0.000 1.168 288 L HN 1.871 nan 8.230 nan 0.000 0.502 289 G N -0.345 108.479 108.800 0.041 0.000 2.690 289 G HA2 -0.197 3.764 3.960 0.002 0.000 0.686 289 G HA3 -0.197 3.764 3.960 0.002 0.000 0.686 289 G C 0.507 175.440 174.900 0.055 0.000 1.277 289 G CA -0.041 45.079 45.100 0.033 0.000 0.799 289 G HN 0.138 nan 8.290 nan 0.000 0.613 290 E N -0.131 120.098 120.200 0.049 0.000 2.023 290 E HA -0.194 4.158 4.350 0.002 0.000 0.196 290 E C 2.220 178.870 176.600 0.084 0.000 1.003 290 E CA 1.585 58.020 56.400 0.059 0.000 0.809 290 E CB -0.018 29.709 29.700 0.045 0.000 0.755 290 E HN 0.689 nan 8.360 nan 0.000 0.449 291 E N 0.354 120.606 120.200 0.087 0.000 2.038 291 E HA -0.243 4.108 4.350 0.002 0.000 0.195 291 E C 2.022 178.742 176.600 0.199 0.000 1.000 291 E CA 1.237 57.711 56.400 0.123 0.000 0.803 291 E CB -0.128 29.645 29.700 0.121 0.000 0.750 291 E HN 0.228 nan 8.360 nan 0.000 0.448 292 A N 1.112 124.061 122.820 0.215 0.000 1.930 292 A HA -0.188 4.133 4.320 0.002 0.000 0.217 292 A C 2.110 179.925 177.584 0.384 0.000 1.175 292 A CA 1.361 53.618 52.037 0.366 0.000 0.627 292 A CB -0.498 18.629 19.000 0.212 0.000 0.815 292 A HN 0.300 nan 8.150 nan 0.000 0.443 293 E N 0.635 120.968 120.200 0.222 0.000 2.058 293 E HA -0.236 4.115 4.350 0.002 0.000 0.194 293 E C 2.050 178.744 176.600 0.156 0.000 0.997 293 E CA 1.840 58.339 56.400 0.163 0.000 0.801 293 E CB -0.184 29.578 29.700 0.103 0.000 0.746 293 E HN 0.867 nan 8.360 nan 0.000 0.450 294 K N -0.261 120.226 120.400 0.145 0.000 2.155 294 K HA 0.107 4.428 4.320 0.002 0.000 0.203 294 K C 2.183 178.873 176.600 0.149 0.000 1.052 294 K CA 1.019 57.378 56.287 0.121 0.000 0.948 294 K CB -0.144 32.410 32.500 0.092 0.000 0.728 294 K HN -0.006 nan 8.250 nan 0.000 0.448 295 A N 2.254 125.198 122.820 0.208 0.000 1.877 295 A HA -0.125 4.197 4.320 0.002 0.000 0.216 295 A C 2.221 179.984 177.584 0.298 0.000 1.186 295 A CA 1.383 53.555 52.037 0.226 0.000 0.620 295 A CB -0.632 18.512 19.000 0.240 0.000 0.822 295 A HN 0.328 nan 8.150 nan 0.000 0.443 296 L N -0.183 121.268 121.223 0.380 0.000 2.083 296 L HA -0.145 4.196 4.340 0.002 0.000 0.209 296 L C 2.166 179.099 176.870 0.105 0.000 1.083 296 L CA 2.203 57.146 54.840 0.172 0.000 0.752 296 L CB -0.443 41.572 42.059 -0.072 0.000 0.899 296 L HN 0.333 nan 8.230 nan 0.000 0.433 297 K N -0.431 120.036 120.400 0.112 0.000 2.025 297 K HA -0.067 4.254 4.320 0.002 0.000 0.207 297 K C 2.096 178.759 176.600 0.105 0.000 1.049 297 K CA 1.292 57.632 56.287 0.088 0.000 0.933 297 K CB -0.426 32.120 32.500 0.077 0.000 0.714 297 K HN 0.471 nan 8.250 nan 0.000 0.438 298 A N 1.613 124.502 122.820 0.115 0.000 1.972 298 A HA -0.142 4.179 4.320 0.002 0.000 0.219 298 A C 2.061 179.737 177.584 0.153 0.000 1.169 298 A CA 1.106 53.214 52.037 0.118 0.000 0.635 298 A CB -0.500 18.555 19.000 0.092 0.000 0.810 298 A HN 0.259 nan 8.150 nan 0.000 0.446 299 L N -1.317 119.999 121.223 0.155 0.000 2.131 299 L HA -0.095 4.246 4.340 0.002 0.000 0.206 299 L C 2.207 179.211 176.870 0.224 0.000 1.087 299 L CA 1.186 56.136 54.840 0.183 0.000 0.767 299 L CB -0.198 41.969 42.059 0.179 0.000 0.917 299 L HN 0.205 nan 8.230 nan 0.000 0.441 300 K N 0.088 120.584 120.400 0.160 0.000 2.097 300 K HA -0.037 4.284 4.320 0.002 0.000 0.205 300 K C 2.019 178.719 176.600 0.166 0.000 1.050 300 K CA 1.243 57.618 56.287 0.147 0.000 0.938 300 K CB -0.414 32.132 32.500 0.078 0.000 0.718 300 K HN 0.337 nan 8.250 nan 0.000 0.442 301 A N 0.516 123.430 122.820 0.157 0.000 1.930 301 A HA -0.136 4.185 4.320 0.002 0.000 0.217 301 A C 2.071 179.761 177.584 0.176 0.000 1.175 301 A CA 1.078 53.199 52.037 0.141 0.000 0.627 301 A CB -0.624 18.449 19.000 0.123 0.000 0.815 301 A HN 0.318 nan 8.150 nan 0.000 0.443 302 F N 0.384 120.382 119.950 0.080 0.000 2.206 302 F HA 0.155 4.683 4.527 0.002 0.000 0.298 302 F C 0.832 176.684 175.800 0.086 0.000 1.090 302 F CA 0.351 58.395 58.000 0.073 0.000 1.323 302 F CB -0.164 38.871 39.000 0.058 0.000 1.028 302 F HN 0.068 nan 8.300 nan 0.000 0.492 306 R N 0.286 120.614 120.500 -0.286 0.000 2.127 306 R HA 0.100 4.441 4.340 0.002 0.000 0.217 306 R C 1.935 178.176 176.300 -0.099 0.000 1.074 306 R CA 1.158 57.080 56.100 -0.297 0.000 0.991 306 R CB -0.428 29.462 30.300 -0.683 0.000 0.895 306 R HN 0.235 nan 8.270 nan 0.000 0.450 307 F N -0.506 119.274 119.950 -0.284 0.000 2.399 307 F HA 0.098 4.626 4.527 0.002 0.000 0.282 307 F C 1.804 177.511 175.800 -0.154 0.000 1.027 307 F CA 0.350 58.188 58.000 -0.271 0.000 1.333 307 F CB -0.366 38.359 39.000 -0.459 0.000 1.132 307 F HN -0.176 nan 8.300 nan 0.000 0.590 308 Y N 0.313 120.528 120.300 -0.141 0.000 2.242 308 Y HA -0.043 4.508 4.550 0.002 0.000 0.291 308 Y C 1.645 177.466 175.900 -0.133 0.000 1.137 308 Y CA 0.803 58.787 58.100 -0.193 0.000 1.181 308 Y CB -0.107 38.352 38.460 -0.000 0.000 0.989 308 Y HN -0.189 nan 8.280 nan 0.000 0.527 309 R N 0.131 120.672 120.500 0.068 0.000 2.480 309 R HA 0.037 4.378 4.340 0.002 0.000 0.277 309 R C -0.260 176.032 176.300 -0.014 0.000 1.008 309 R CA -0.028 56.081 56.100 0.016 0.000 1.090 309 R CB -0.961 29.342 30.300 0.005 0.000 1.234 309 R HN 0.309 nan 8.270 nan 0.000 0.549 310 H N 1.500 120.494 119.070 -0.125 0.000 2.764 310 H HA 0.088 4.645 4.556 0.002 0.000 0.341 310 H C -1.643 173.632 175.328 -0.089 0.000 1.072 310 H CA -1.699 54.281 56.048 -0.113 0.000 1.444 310 H CB 1.746 31.418 29.762 -0.150 0.000 1.458 310 H HN -0.173 nan 8.280 nan 0.000 0.572 311 P HA -0.209 nan 4.420 nan 0.000 0.217 311 P C 1.042 178.399 177.300 0.095 0.000 1.162 311 P CA 1.959 65.022 63.100 -0.062 0.000 0.901 311 P CB 0.276 31.883 31.700 -0.155 0.000 0.793 312 E N -0.997 119.399 120.200 0.326 0.000 2.110 312 E HA -0.112 4.239 4.350 0.002 0.000 0.193 312 E C 1.944 178.568 176.600 0.039 0.000 0.988 312 E CA 0.958 57.453 56.400 0.159 0.000 0.804 312 E CB -0.510 29.274 29.700 0.140 0.000 0.745 312 E HN 0.063 nan 8.360 nan 0.000 0.458 313 V N 1.347 121.273 119.914 0.019 0.000 2.453 313 V HA -0.207 3.914 4.120 0.002 0.000 0.247 313 V C 2.202 178.260 176.094 -0.060 0.000 1.048 313 V CA 1.234 63.473 62.300 -0.102 0.000 1.049 313 V CB -0.316 31.333 31.823 -0.290 0.000 0.672 313 V HN 0.270 nan 8.190 nan 0.000 0.457 314 L N -0.197 121.010 121.223 -0.028 0.000 2.191 314 L HA -0.168 4.174 4.340 0.002 0.000 0.212 314 L C 2.660 179.498 176.870 -0.053 0.000 1.103 314 L CA 1.635 56.453 54.840 -0.037 0.000 0.769 314 L CB -0.543 41.496 42.059 -0.033 0.000 0.908 314 L HN 0.300 nan 8.230 nan 0.000 0.438 315 R N 0.225 120.697 120.500 -0.047 0.000 2.075 315 R HA -0.139 4.202 4.340 0.002 0.000 0.232 315 R C 2.110 178.354 176.300 -0.093 0.000 1.126 315 R CA 1.161 57.224 56.100 -0.061 0.000 0.963 315 R CB 0.041 30.315 30.300 -0.043 0.000 0.858 315 R HN 0.197 nan 8.270 nan 0.000 0.435 316 E N 0.479 120.617 120.200 -0.103 0.000 2.268 316 E HA -0.185 4.166 4.350 0.002 0.000 0.195 316 E C 1.806 178.310 176.600 -0.161 0.000 0.995 316 E CA 0.696 57.011 56.400 -0.142 0.000 0.836 316 E CB -0.195 29.411 29.700 -0.157 0.000 0.763 316 E HN 0.403 nan 8.360 nan 0.000 0.491 317 R N 1.228 121.656 120.500 -0.119 0.000 2.061 317 R HA -0.083 4.259 4.340 0.002 0.000 0.230 317 R C 2.406 178.610 176.300 -0.160 0.000 1.140 317 R CA 1.440 57.467 56.100 -0.120 0.000 0.940 317 R CB -0.146 30.105 30.300 -0.081 0.000 0.839 317 R HN -0.004 nan 8.270 nan 0.000 0.429 318 R N 0.881 121.301 120.500 -0.134 0.000 2.119 318 R HA -0.172 4.169 4.340 0.002 0.000 0.246 318 R C 2.118 178.308 176.300 -0.182 0.000 1.146 318 R CA 2.243 58.262 56.100 -0.135 0.000 0.962 318 R CB -0.063 30.175 30.300 -0.102 0.000 0.863 318 R HN 0.238 nan 8.270 nan 0.000 0.442 319 K N -0.265 120.011 120.400 -0.207 0.000 2.026 319 K HA -0.124 4.197 4.320 0.002 0.000 0.208 319 K C 2.179 178.524 176.600 -0.426 0.000 1.048 319 K CA 1.412 57.535 56.287 -0.274 0.000 0.929 319 K CB -0.244 32.109 32.500 -0.246 0.000 0.713 319 K HN 0.287 nan 8.250 nan 0.000 0.439 320 A N 1.908 124.431 122.820 -0.495 0.000 1.908 320 A HA -0.228 4.094 4.320 0.002 0.000 0.218 320 A C 1.969 179.258 177.584 -0.492 0.000 1.181 320 A CA 1.606 53.162 52.037 -0.801 0.000 0.627 320 A CB -0.440 18.166 19.000 -0.658 0.000 0.818 320 A HN 0.333 nan 8.150 nan 0.000 0.445 321 E N -0.309 119.717 120.200 -0.291 0.000 2.085 321 E HA -0.156 4.195 4.350 0.002 0.000 0.194 321 E C 2.353 178.835 176.600 -0.197 0.000 0.994 321 E CA 1.012 57.299 56.400 -0.188 0.000 0.801 321 E CB -0.320 29.293 29.700 -0.145 0.000 0.743 321 E HN 0.632 nan 8.360 nan 0.000 0.453 322 A N 0.983 123.655 122.820 -0.247 0.000 1.908 322 A HA -0.169 4.152 4.320 0.002 0.000 0.218 322 A C 2.527 179.887 177.584 -0.372 0.000 1.181 322 A CA 1.349 53.239 52.037 -0.244 0.000 0.627 322 A CB -0.761 18.094 19.000 -0.243 0.000 0.818 322 A HN 0.118 nan 8.150 nan 0.000 0.445 323 V N 0.196 119.753 119.914 -0.594 0.000 2.255 323 V HA -0.291 3.830 4.120 0.002 0.000 0.247 323 V C 2.602 178.582 176.094 -0.190 0.000 1.051 323 V CA 2.147 64.016 62.300 -0.717 0.000 1.018 323 V CB -0.845 30.617 31.823 -0.601 0.000 0.641 323 V HN 0.584 nan 8.190 nan 0.000 0.445 324 L N -0.326 120.860 121.223 -0.062 0.000 2.046 324 L HA -0.199 4.142 4.340 0.002 0.000 0.208 324 L C 2.600 179.511 176.870 0.070 0.000 1.077 324 L CA 1.761 56.641 54.840 0.067 0.000 0.747 324 L CB -0.756 41.347 42.059 0.075 0.000 0.896 324 L HN 0.416 nan 8.230 nan 0.000 0.432 325 E N 0.085 120.291 120.200 0.010 0.000 2.153 325 E HA -0.159 4.192 4.350 0.002 0.000 0.194 325 E C 2.239 178.908 176.600 0.115 0.000 0.988 325 E CA 1.013 57.445 56.400 0.053 0.000 0.811 325 E CB -0.287 29.413 29.700 -0.001 0.000 0.746 325 E HN 0.583 nan 8.360 nan 0.000 0.466 326 G N 1.407 110.272 108.800 0.108 0.000 2.402 326 G HA2 -0.197 3.764 3.960 0.002 0.000 0.216 326 G HA3 -0.197 3.764 3.960 0.002 0.000 0.216 326 G C 1.607 176.567 174.900 0.099 0.000 1.162 326 G CA 0.285 45.504 45.100 0.197 0.000 0.777 326 G HN 0.058 nan 8.290 nan 0.000 0.539 327 L N -0.877 120.398 121.223 0.087 0.000 2.017 327 L HA 0.008 4.349 4.340 0.002 0.000 0.208 327 L C 2.558 179.358 176.870 -0.117 0.000 1.073 327 L CA 1.027 55.789 54.840 -0.130 0.000 0.745 327 L CB -0.466 41.629 42.059 0.060 0.000 0.894 327 L HN 0.205 nan 8.230 nan 0.000 0.432 328 F N 0.736 120.670 119.950 -0.026 0.000 2.069 328 F HA -0.296 4.232 4.527 0.002 0.000 0.298 328 F C 2.492 178.289 175.800 -0.004 0.000 1.113 328 F CA 1.552 59.568 58.000 0.028 0.000 1.214 328 F CB -0.379 38.632 39.000 0.018 0.000 0.978 328 F HN 0.016 nan 8.300 nan 0.000 0.474 329 A N 0.249 123.140 122.820 0.119 0.000 1.865 329 A HA -0.133 4.189 4.320 0.002 0.000 0.217 329 A C 2.418 179.946 177.584 -0.093 0.000 1.191 329 A CA 2.177 54.221 52.037 0.012 0.000 0.623 329 A CB -1.667 17.374 19.000 0.068 0.000 0.826 329 A HN 0.529 nan 8.150 nan 0.000 0.444 330 A N -1.154 121.614 122.820 -0.086 0.000 1.873 330 A HA -0.138 4.183 4.320 0.002 0.000 0.218 330 A C 2.099 179.678 177.584 -0.009 0.000 1.193 330 A CA 1.874 53.878 52.037 -0.055 0.000 0.629 330 A CB -0.915 17.968 19.000 -0.195 0.000 0.826 330 A HN 0.601 nan 8.150 nan 0.000 0.447 331 Y N 1.015 121.314 120.300 -0.002 0.000 2.314 331 Y HA -0.102 4.449 4.550 0.002 0.000 0.293 331 Y C 3.029 178.837 175.900 -0.154 0.000 1.129 331 Y CA 1.284 59.362 58.100 -0.036 0.000 1.201 331 Y CB -1.324 37.136 38.460 0.000 0.000 0.999 331 Y HN 0.528 nan 8.280 nan 0.000 0.541 332 T N -2.011 112.443 114.554 -0.167 0.000 2.937 332 T HA -0.073 4.278 4.350 0.002 0.000 0.260 332 T C 1.964 176.523 174.700 -0.234 0.000 1.051 332 T CA 1.036 62.975 62.100 -0.269 0.000 1.141 332 T CB -0.174 68.395 68.868 -0.498 0.000 0.879 332 T HN 0.050 nan 8.240 nan 0.000 0.459 333 R N 1.143 121.454 120.500 -0.314 0.000 2.090 333 R HA 0.050 4.392 4.340 0.002 0.000 0.228 333 R C -0.334 175.566 176.300 -0.667 0.000 1.110 333 R CA 0.927 56.695 56.100 -0.554 0.000 0.973 333 R CB -0.585 29.236 30.300 -0.798 0.000 0.869 333 R HN 0.562 nan 8.270 nan 0.000 0.440 334 Y N -0.690 119.608 120.300 -0.003 0.000 2.863 334 Y HA 0.390 4.941 4.550 0.002 0.000 0.348 334 Y C -2.001 173.926 175.900 0.045 0.000 1.028 334 Y CA -3.138 54.972 58.100 0.017 0.000 1.213 334 Y CB 1.649 40.121 38.460 0.019 0.000 1.120 334 Y HN 0.075 nan 8.280 nan 0.000 0.598 335 P HA -0.216 nan 4.420 nan 0.000 0.216 335 P C 1.485 178.814 177.300 0.048 0.000 1.150 335 P CA 1.689 64.819 63.100 0.049 0.000 0.837 335 P CB 0.369 32.070 31.700 0.002 0.000 0.786 336 E N -0.394 119.851 120.200 0.075 0.000 2.331 336 E HA -0.178 4.173 4.350 0.002 0.000 0.199 336 E C 1.354 177.984 176.600 0.050 0.000 1.008 336 E CA 1.110 57.539 56.400 0.048 0.000 0.843 336 E CB -0.996 28.738 29.700 0.056 0.000 0.761 336 E HN 0.207 nan 8.360 nan 0.000 0.507 337 L N 0.790 122.078 121.223 0.109 0.000 2.492 337 L HA 0.180 4.521 4.340 0.002 0.000 0.223 337 L C 1.213 178.128 176.870 0.074 0.000 1.132 337 L CA 0.484 55.408 54.840 0.139 0.000 0.850 337 L CB -0.522 41.700 42.059 0.271 0.000 0.966 337 L HN 0.101 nan 8.230 nan 0.000 0.454 338 L N 0.131 121.321 121.223 -0.056 0.000 2.453 338 L HA 0.187 4.528 4.340 0.002 0.000 0.261 338 L C -1.785 174.940 176.870 -0.242 0.000 1.179 338 L CA -1.741 52.918 54.840 -0.301 0.000 0.813 338 L CB 0.062 41.900 42.059 -0.368 0.000 1.110 338 L HN -0.082 nan 8.230 nan 0.000 0.466 339 P HA 0.085 nan 4.420 nan 0.000 0.269 339 P C 0.013 177.200 177.300 -0.190 0.000 1.209 339 P CA -0.364 62.608 63.100 -0.214 0.000 0.776 339 P CB 0.502 32.049 31.700 -0.255 0.000 0.876 340 R N 2.798 123.231 120.500 -0.112 0.000 2.117 340 R HA -0.206 4.136 4.340 0.002 0.000 0.243 340 R C 1.855 178.094 176.300 -0.102 0.000 1.143 340 R CA 1.966 58.012 56.100 -0.089 0.000 0.968 340 R CB -0.888 29.379 30.300 -0.056 0.000 0.863 340 R HN 0.696 nan 8.270 nan 0.000 0.444 341 E N 0.793 120.927 120.200 -0.109 0.000 2.070 341 E HA -0.156 4.195 4.350 0.002 0.000 0.197 341 E C 1.949 178.471 176.600 -0.129 0.000 1.004 341 E CA 1.742 58.081 56.400 -0.101 0.000 0.805 341 E CB -0.497 29.149 29.700 -0.089 0.000 0.744 341 E HN 0.097 nan 8.360 nan 0.000 0.451 342 V N 1.239 121.022 119.914 -0.219 0.000 2.453 342 V HA -0.208 3.913 4.120 0.002 0.000 0.247 342 V C 2.499 178.489 176.094 -0.174 0.000 1.048 342 V CA 1.914 64.066 62.300 -0.247 0.000 1.049 342 V CB -0.669 30.844 31.823 -0.517 0.000 0.672 342 V HN 0.246 nan 8.190 nan 0.000 0.457 343 Q N 0.111 119.811 119.800 -0.167 0.000 2.135 343 Q HA -0.210 4.131 4.340 0.002 0.000 0.204 343 Q C 2.388 178.347 176.000 -0.067 0.000 0.981 343 Q CA 1.808 57.546 55.803 -0.108 0.000 0.856 343 Q CB -0.386 28.299 28.738 -0.089 0.000 0.902 343 Q HN 0.684 nan 8.270 nan 0.000 0.425 344 A N 1.069 123.851 122.820 -0.064 0.000 2.015 344 A HA -0.169 4.152 4.320 0.002 0.000 0.219 344 A C 1.683 179.253 177.584 -0.024 0.000 1.163 344 A CA 1.205 53.219 52.037 -0.038 0.000 0.646 344 A CB -0.136 18.841 19.000 -0.038 0.000 0.806 344 A HN 0.177 nan 8.150 nan 0.000 0.448 345 K N -0.499 119.884 120.400 -0.028 0.000 2.459 345 K HA 0.246 4.567 4.320 0.002 0.000 0.193 345 K C 1.276 177.884 176.600 0.014 0.000 1.030 345 K CA 0.221 56.508 56.287 0.000 0.000 1.026 345 K CB -0.083 32.419 32.500 0.003 0.000 0.809 345 K HN 0.507 nan 8.250 nan 0.000 0.504 346 I N 1.429 121.996 120.570 -0.005 0.000 2.286 346 I HA -0.178 3.993 4.170 0.002 0.000 0.248 346 I C -0.987 175.139 176.117 0.016 0.000 1.115 346 I CA 1.017 62.318 61.300 0.002 0.000 1.392 346 I CB -0.823 37.166 38.000 -0.017 0.000 1.065 346 I HN 0.055 nan 8.210 nan 0.000 0.418 347 P HA -0.171 nan 4.420 nan 0.000 0.215 347 P C 1.477 178.798 177.300 0.035 0.000 1.157 347 P CA 1.273 64.386 63.100 0.021 0.000 0.863 347 P CB 0.119 31.829 31.700 0.016 0.000 0.787 348 E N -0.309 119.918 120.200 0.044 0.000 2.051 348 E HA -0.180 4.171 4.350 0.002 0.000 0.192 348 E C 1.668 178.313 176.600 0.076 0.000 0.991 348 E CA 1.274 57.713 56.400 0.065 0.000 0.799 348 E CB -0.251 29.500 29.700 0.085 0.000 0.748 348 E HN 0.198 nan 8.360 nan 0.000 0.449 349 E N -0.873 119.375 120.200 0.080 0.000 2.460 349 E HA 0.211 4.562 4.350 0.002 0.000 0.200 349 E C 0.523 177.168 176.600 0.074 0.000 1.011 349 E CA 0.601 57.054 56.400 0.089 0.000 0.912 349 E CB 1.029 30.799 29.700 0.117 0.000 0.953 349 E HN 0.242 nan 8.360 nan 0.000 0.494 350 G N 1.884 110.718 108.800 0.056 0.000 2.719 350 G HA2 -0.227 3.734 3.960 0.002 0.000 0.686 350 G HA3 -0.227 3.734 3.960 0.002 0.000 0.686 350 G C 0.253 175.170 174.900 0.029 0.000 1.201 350 G CA -0.142 44.987 45.100 0.048 0.000 0.768 350 G HN 0.136 nan 8.290 nan 0.000 0.629 351 L N 1.181 122.404 121.223 0.001 0.000 1.978 351 L HA -0.049 4.292 4.340 0.002 0.000 0.218 351 L C 2.631 179.461 176.870 -0.067 0.000 1.075 351 L CA 3.398 58.213 54.840 -0.042 0.000 0.767 351 L CB -0.747 41.272 42.059 -0.067 0.000 0.890 351 L HN 0.837 nan 8.230 nan 0.000 0.434 352 E N -0.516 119.621 120.200 -0.105 0.000 2.049 352 E HA -0.274 4.077 4.350 0.002 0.000 0.198 352 E C 2.349 178.984 176.600 0.059 0.000 1.007 352 E CA 1.799 58.126 56.400 -0.122 0.000 0.809 352 E CB -0.328 29.160 29.700 -0.354 0.000 0.749 352 E HN 0.392 nan 8.360 nan 0.000 0.450 353 R N 0.474 121.030 120.500 0.093 0.000 2.083 353 R HA -0.099 4.242 4.340 0.002 0.000 0.237 353 R C 2.093 178.476 176.300 0.138 0.000 1.137 353 R CA 1.712 57.900 56.100 0.146 0.000 0.951 353 R CB -0.647 29.735 30.300 0.137 0.000 0.851 353 R HN 0.205 nan 8.270 nan 0.000 0.434 354 A N -0.308 122.566 122.820 0.091 0.000 1.908 354 A HA -0.121 4.200 4.320 0.002 0.000 0.218 354 A C 2.330 179.970 177.584 0.093 0.000 1.181 354 A CA 1.829 53.911 52.037 0.076 0.000 0.627 354 A CB -0.694 18.319 19.000 0.022 0.000 0.818 354 A HN 0.227 nan 8.150 nan 0.000 0.445 355 V N -1.359 118.600 119.914 0.075 0.000 2.358 355 V HA -0.259 3.862 4.120 0.002 0.000 0.246 355 V C 2.649 178.884 176.094 0.235 0.000 1.047 355 V CA 1.789 64.162 62.300 0.123 0.000 1.035 355 V CB -0.826 30.994 31.823 -0.006 0.000 0.658 355 V HN 0.799 nan 8.190 nan 0.000 0.452 356 C N 0.368 119.815 119.300 0.243 0.000 2.432 356 C HA -0.181 4.280 4.460 0.002 0.000 0.277 356 C C 2.555 177.652 174.990 0.179 0.000 1.249 356 C CA 1.427 60.589 59.018 0.239 0.000 1.725 356 C CB -1.151 26.744 27.740 0.258 0.000 2.028 356 C HN 0.622 nan 8.230 nan 0.000 0.477 357 D N -1.040 119.487 120.400 0.213 0.000 2.123 357 D HA -0.139 4.502 4.640 0.002 0.000 0.196 357 D C 1.745 178.165 176.300 0.199 0.000 0.992 357 D CA 1.457 55.584 54.000 0.212 0.000 0.833 357 D CB -0.608 40.312 40.800 0.200 0.000 0.954 357 D HN 0.689 nan 8.370 nan 0.000 0.455 358 Y N 1.346 121.685 120.300 0.065 0.000 2.200 358 Y HA -0.094 4.457 4.550 0.002 0.000 0.290 358 Y C 2.206 178.153 175.900 0.079 0.000 1.137 358 Y CA 1.004 59.126 58.100 0.036 0.000 1.163 358 Y CB -0.420 38.023 38.460 -0.029 0.000 0.988 358 Y HN -0.088 nan 8.280 nan 0.000 0.518 359 I N -0.242 120.356 120.570 0.047 0.000 2.252 359 I HA -0.259 3.912 4.170 0.002 0.000 0.245 359 I C 2.582 178.657 176.117 -0.069 0.000 1.102 359 I CA 1.144 62.433 61.300 -0.019 0.000 1.385 359 I CB -0.730 37.347 38.000 0.128 0.000 1.064 359 I HN 0.265 nan 8.210 nan 0.000 0.414 360 A N 0.813 123.605 122.820 -0.047 0.000 1.972 360 A HA 0.038 4.359 4.320 0.002 0.000 0.219 360 A C 1.630 179.222 177.584 0.013 0.000 1.169 360 A CA 1.374 53.386 52.037 -0.042 0.000 0.635 360 A CB -1.132 17.890 19.000 0.036 0.000 0.810 360 A HN 0.421 nan 8.150 nan 0.000 0.446 364 D N 0.269 120.605 120.400 -0.106 0.000 2.097 364 D HA -0.027 4.615 4.640 0.002 0.000 0.195 364 D C 2.152 178.487 176.300 0.058 0.000 0.989 364 D CA 1.379 55.277 54.000 -0.170 0.000 0.827 364 D CB -0.087 40.705 40.800 -0.014 0.000 0.966 364 D HN 0.494 nan 8.370 nan 0.000 0.456 365 R N -0.510 120.048 120.500 0.096 0.000 2.073 365 R HA -0.097 4.244 4.340 0.002 0.000 0.234 365 R C 2.318 178.687 176.300 0.115 0.000 1.134 365 R CA 0.745 56.910 56.100 0.108 0.000 0.952 365 R CB -0.543 29.804 30.300 0.077 0.000 0.850 365 R HN 0.195 nan 8.270 nan 0.000 0.433 366 F N 1.403 121.344 119.950 -0.016 0.000 2.171 366 F HA -0.166 4.362 4.527 0.002 0.000 0.300 366 F C 2.276 178.092 175.800 0.027 0.000 1.090 366 F CA 1.342 59.336 58.000 -0.010 0.000 1.293 366 F CB -0.194 38.776 39.000 -0.050 0.000 1.013 366 F HN -0.008 nan 8.300 nan 0.000 0.486 367 A N 0.037 122.943 122.820 0.144 0.000 1.898 367 A HA -0.141 4.180 4.320 0.002 0.000 0.216 367 A C 2.066 179.758 177.584 0.182 0.000 1.181 367 A CA 1.621 53.738 52.037 0.133 0.000 0.620 367 A CB -1.162 17.873 19.000 0.058 0.000 0.819 367 A HN 0.467 nan 8.150 nan 0.000 0.442 368 L N 0.283 121.639 121.223 0.222 0.000 2.017 368 L HA -0.140 4.201 4.340 0.002 0.000 0.208 368 L C 2.177 179.112 176.870 0.108 0.000 1.073 368 L CA 2.507 57.459 54.840 0.187 0.000 0.745 368 L CB -0.733 41.423 42.059 0.162 0.000 0.894 368 L HN 0.527 nan 8.230 nan 0.000 0.432 369 E N -0.289 119.911 120.200 -0.000 0.000 2.110 369 E HA -0.195 4.156 4.350 0.002 0.000 0.193 369 E C 2.151 178.669 176.600 -0.137 0.000 0.988 369 E CA 1.042 57.395 56.400 -0.077 0.000 0.804 369 E CB -0.347 29.270 29.700 -0.139 0.000 0.745 369 E HN 0.662 nan 8.360 nan 0.000 0.458 370 A N 1.009 123.689 122.820 -0.233 0.000 1.902 370 A HA -0.219 4.103 4.320 0.002 0.000 0.217 370 A C 2.051 179.631 177.584 -0.006 0.000 1.181 370 A CA 1.367 53.295 52.037 -0.182 0.000 0.623 370 A CB -0.740 18.157 19.000 -0.173 0.000 0.818 370 A HN 0.409 nan 8.150 nan 0.000 0.443 371 Y N 0.413 120.673 120.300 -0.066 0.000 2.200 371 Y HA -0.161 4.390 4.550 0.002 0.000 0.290 371 Y C 2.458 178.323 175.900 -0.057 0.000 1.137 371 Y CA 1.957 60.025 58.100 -0.054 0.000 1.163 371 Y CB -0.253 38.190 38.460 -0.029 0.000 0.988 371 Y HN 0.237 nan 8.280 nan 0.000 0.518 372 R N -0.104 120.380 120.500 -0.026 0.000 2.092 372 R HA -0.097 4.245 4.340 0.002 0.000 0.231 372 R C 2.184 178.391 176.300 -0.155 0.000 1.119 372 R CA 1.446 57.478 56.100 -0.114 0.000 0.970 372 R CB -0.220 30.075 30.300 -0.009 0.000 0.864 372 R HN 0.325 nan 8.270 nan 0.000 0.440 373 R N 0.076 120.505 120.500 -0.118 0.000 2.316 373 R HA -0.041 4.300 4.340 0.002 0.000 0.202 373 R C 1.165 177.400 176.300 -0.109 0.000 1.029 373 R CA 0.391 56.433 56.100 -0.096 0.000 1.018 373 R CB 0.049 30.307 30.300 -0.070 0.000 0.888 373 R HN 0.059 nan 8.270 nan 0.000 0.471 374 L N -0.508 120.611 121.223 -0.173 0.000 2.446 374 L HA 0.121 4.462 4.340 0.002 0.000 0.219 374 L C 0.280 177.035 176.870 -0.192 0.000 1.116 374 L CA 1.125 55.860 54.840 -0.176 0.000 0.844 374 L CB 0.307 42.229 42.059 -0.228 0.000 0.970 374 L HN -0.135 nan 8.230 nan 0.000 0.457 375 S N -1.299 114.270 115.700 -0.218 0.000 2.568 375 S HA 0.611 5.082 4.470 0.002 0.000 0.302 375 S C -2.025 172.502 174.600 -0.122 0.000 1.082 375 S CA -0.971 57.122 58.200 -0.177 0.000 1.009 375 S CB 1.605 64.674 63.200 -0.220 0.000 1.069 375 S HN -0.031 nan 8.310 nan 0.000 0.500 376 P HA 0.000 nan 4.420 nan 0.000 0.216 376 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 376 P CB 0.000 31.666 31.700 -0.057 0.000 0.726