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 3lub_1_C DATA FIRST_RESID 2 DATA SEQUENCE NKEVDLSVSC LGKVKELKYD VIILPWGATE PHNLHLPYLT DCILPHDIAV DATA SEQUENCE EAAELALSRS GVRCXVXPPV PFGAHNPGQR ELPFCIHTRY ATQQAILEDI DATA SEQUENCE VSSLHVQGFR KLLILSGHGG NNFKGXIRDL AFEYPDFLIA AANWFEVVSP DATA SEQUENCE KGYFEAEIDD HAGESETSVX XHYHPELVNL AEAGDGESKP FAIASLNEKV DATA SEQUENCE AWVPRHWDKA TVDSGVGNPK KATAEKGERY VKPIVEKLAG LFEEXAQHDL DATA SEQUENCE YE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.520 175.510 0.016 0.000 1.280 2 N CA 0.000 53.056 53.050 0.011 0.000 0.885 2 N CB 0.000 38.489 38.487 0.003 0.000 1.341 3 K N 0.668 121.080 120.400 0.019 0.000 2.439 3 K HA -0.052 4.268 4.320 -0.000 0.000 0.197 3 K C 1.157 177.785 176.600 0.047 0.000 1.041 3 K CA 0.566 56.868 56.287 0.024 0.000 0.970 3 K CB 0.540 33.053 32.500 0.021 0.000 0.773 3 K HN 0.545 nan 8.250 nan 0.000 0.479 4 E N 0.765 120.998 120.200 0.055 0.000 2.107 4 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 4 E C 1.473 178.167 176.600 0.157 0.000 0.982 4 E CA 1.267 57.727 56.400 0.100 0.000 0.809 4 E CB 0.440 30.170 29.700 0.050 0.000 0.756 4 E HN 0.186 nan 8.360 nan 0.000 0.459 5 V N -2.398 117.563 119.914 0.077 0.000 3.432 5 V HA 0.269 4.389 4.120 -0.000 0.000 0.298 5 V C -0.319 175.757 176.094 -0.029 0.000 1.464 5 V CA -0.326 62.006 62.300 0.052 0.000 1.046 5 V CB 0.924 32.766 31.823 0.032 0.000 0.887 5 V HN -0.029 nan 8.190 nan 0.000 0.441 6 D N 0.448 120.836 120.400 -0.021 0.000 2.454 6 D HA 0.369 5.009 4.640 -0.000 0.000 0.247 6 D C 0.557 176.854 176.300 -0.005 0.000 1.129 6 D CA -0.466 53.524 54.000 -0.016 0.000 0.877 6 D CB 1.742 42.550 40.800 0.014 0.000 1.082 6 D HN 0.099 nan 8.370 nan 0.000 0.537 7 L N 2.844 124.047 121.223 -0.033 0.000 2.191 7 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 7 L C 1.908 178.761 176.870 -0.029 0.000 1.103 7 L CA 1.391 56.198 54.840 -0.055 0.000 0.769 7 L CB -0.203 41.798 42.059 -0.096 0.000 0.908 7 L HN 0.320 nan 8.230 nan 0.000 0.438 8 S N -1.228 114.475 115.700 0.004 0.000 2.440 8 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 8 S C 1.568 176.153 174.600 -0.025 0.000 1.010 8 S CA 1.457 59.642 58.200 -0.025 0.000 0.972 8 S CB -0.272 62.896 63.200 -0.053 0.000 0.774 8 S HN 0.526 nan 8.310 nan 0.000 0.501 9 V N -2.772 117.140 119.914 -0.004 0.000 3.556 9 V HA 0.397 4.517 4.120 -0.000 0.000 0.287 9 V C 0.612 176.703 176.094 -0.006 0.000 1.422 9 V CA -0.305 61.991 62.300 -0.006 0.000 1.038 9 V CB 0.236 32.063 31.823 0.006 0.000 0.850 9 V HN 0.223 nan 8.190 nan 0.000 0.437 10 S N 0.697 116.392 115.700 -0.010 0.000 2.655 10 S HA 0.648 5.118 4.470 -0.000 0.000 0.265 10 S C 0.111 174.704 174.600 -0.011 0.000 1.240 10 S CA 0.335 58.531 58.200 -0.007 0.000 0.986 10 S CB 1.112 64.304 63.200 -0.013 0.000 0.985 10 S HN 1.134 nan 8.310 nan 0.000 0.562 11 C N 1.831 121.129 119.300 -0.003 0.000 3.171 11 C HA 0.587 5.047 4.460 -0.000 0.000 0.308 11 C C 1.186 176.179 174.990 0.005 0.000 1.334 11 C CA -0.909 58.107 59.018 -0.003 0.000 1.473 11 C CB 0.144 27.884 27.740 -0.001 0.000 1.866 11 C HN 0.868 nan 8.230 nan 0.000 0.465 12 L N 2.730 123.956 121.223 0.004 0.000 2.042 12 L HA 0.145 4.485 4.340 -0.000 0.000 0.210 12 L C 2.343 179.228 176.870 0.025 0.000 1.076 12 L CA 2.899 57.747 54.840 0.013 0.000 0.749 12 L CB -0.990 41.075 42.059 0.010 0.000 0.893 12 L HN 1.072 nan 8.230 nan 0.000 0.432 13 G N -0.995 107.817 108.800 0.019 0.000 2.469 13 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.219 13 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.219 13 G C 1.706 176.625 174.900 0.032 0.000 1.150 13 G CA 1.447 46.560 45.100 0.022 0.000 0.763 13 G HN 0.542 nan 8.290 nan 0.000 0.561 14 K N 0.280 120.701 120.400 0.036 0.000 2.155 14 K HA 0.271 4.591 4.320 -0.000 0.000 0.203 14 K C 2.604 179.256 176.600 0.087 0.000 1.052 14 K CA 1.769 58.085 56.287 0.049 0.000 0.948 14 K CB -0.745 31.780 32.500 0.042 0.000 0.728 14 K HN 0.914 nan 8.250 nan 0.000 0.448 15 V N -0.601 119.377 119.914 0.105 0.000 3.431 15 V HA 0.075 4.195 4.120 -0.000 0.000 0.253 15 V C 2.259 178.475 176.094 0.202 0.000 1.184 15 V CA 1.134 63.557 62.300 0.204 0.000 1.104 15 V CB 0.217 32.114 31.823 0.122 0.000 0.799 15 V HN 0.592 nan 8.190 nan 0.000 0.462 16 K N 0.480 120.947 120.400 0.112 0.000 2.209 16 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 16 K C 1.553 178.205 176.600 0.086 0.000 1.048 16 K CA 1.893 58.236 56.287 0.092 0.000 0.940 16 K CB -0.226 32.306 32.500 0.052 0.000 0.729 16 K HN 0.411 nan 8.250 nan 0.000 0.451 17 E N 0.725 120.967 120.200 0.070 0.000 2.463 17 E HA 0.206 4.556 4.350 -0.000 0.000 0.193 17 E C -0.181 176.435 176.600 0.027 0.000 1.041 17 E CA 0.053 56.478 56.400 0.041 0.000 0.879 17 E CB 0.224 29.937 29.700 0.021 0.000 0.997 17 E HN 0.355 nan 8.360 nan 0.000 0.478 18 L N 0.782 122.035 121.223 0.050 0.000 2.331 18 L HA 0.394 4.734 4.340 -0.000 0.000 0.275 18 L C 0.234 177.064 176.870 -0.067 0.000 1.022 18 L CA -1.173 53.627 54.840 -0.066 0.000 0.812 18 L CB 1.184 43.129 42.059 -0.191 0.000 1.257 18 L HN -0.295 nan 8.230 nan 0.000 0.435 19 K N 1.669 121.977 120.400 -0.152 0.000 2.297 19 K HA 0.322 4.642 4.320 -0.000 0.000 0.286 19 K C -1.577 174.885 176.600 -0.229 0.000 1.053 19 K CA 0.163 56.404 56.287 -0.077 0.000 0.940 19 K CB 0.325 32.787 32.500 -0.062 0.000 1.019 19 K HN 0.251 nan 8.250 nan 0.000 0.475 20 Y N 2.639 123.008 120.300 0.115 0.000 2.377 20 Y HA 0.244 4.794 4.550 -0.000 0.000 0.339 20 Y C 0.610 176.556 175.900 0.076 0.000 1.011 20 Y CA -0.352 57.786 58.100 0.063 0.000 1.093 20 Y CB 2.091 40.555 38.460 0.008 0.000 1.201 20 Y HN 0.731 nan 8.280 nan 0.000 0.455 21 D N 1.215 121.677 120.400 0.103 0.000 2.431 21 D HA 0.126 4.766 4.640 -0.000 0.000 0.235 21 D C -0.404 175.885 176.300 -0.018 0.000 0.980 21 D CA 0.983 55.007 54.000 0.040 0.000 0.912 21 D CB 0.914 41.711 40.800 -0.005 0.000 1.056 21 D HN 0.175 nan 8.370 nan 0.000 0.494 22 V N 2.036 121.894 119.914 -0.094 0.000 2.841 22 V HA 0.314 4.434 4.120 -0.000 0.000 0.310 22 V C -0.665 175.242 176.094 -0.312 0.000 1.090 22 V CA -0.880 61.295 62.300 -0.208 0.000 0.930 22 V CB 3.044 34.721 31.823 -0.244 0.000 1.014 22 V HN -0.072 nan 8.190 nan 0.000 0.425 23 I N 4.978 125.341 120.570 -0.345 0.000 2.377 23 I HA 0.503 4.673 4.170 -0.000 0.000 0.293 23 I C -0.493 175.438 176.117 -0.311 0.000 0.987 23 I CA -0.726 60.351 61.300 -0.372 0.000 1.185 23 I CB 1.680 39.453 38.000 -0.378 0.000 1.341 23 I HN 0.347 nan 8.210 nan 0.000 0.455 24 I N 6.802 127.185 120.570 -0.312 0.000 2.389 24 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 24 I C -0.392 175.637 176.117 -0.147 0.000 0.999 24 I CA -0.900 60.251 61.300 -0.249 0.000 1.129 24 I CB 1.602 39.419 38.000 -0.305 0.000 1.288 24 I HN 0.291 nan 8.210 nan 0.000 0.444 25 L N 9.768 130.941 121.223 -0.083 0.000 2.283 25 L HA 0.599 4.939 4.340 -0.000 0.000 0.281 25 L C -2.499 174.390 176.870 0.031 0.000 1.033 25 L CA -1.750 53.068 54.840 -0.036 0.000 0.848 25 L CB 1.181 43.232 42.059 -0.013 0.000 1.226 25 L HN 0.240 nan 8.230 nan 0.000 0.429 26 P HA 0.106 nan 4.420 nan 0.000 0.276 26 P C -1.475 175.928 177.300 0.172 0.000 1.235 26 P CA -0.082 63.089 63.100 0.118 0.000 0.772 26 P CB 0.390 32.154 31.700 0.107 0.000 0.871 27 W N 4.456 125.810 121.300 0.090 0.000 2.647 27 W HA 0.557 5.217 4.660 -0.000 0.000 0.328 27 W C -0.369 176.287 176.519 0.228 0.000 1.018 27 W CA -0.264 57.168 57.345 0.146 0.000 1.245 27 W CB 2.152 31.711 29.460 0.165 0.000 1.356 27 W HN 0.531 nan 8.180 nan 0.000 0.443 28 G N 2.175 111.274 108.800 0.498 0.000 3.341 28 G HA2 0.820 4.780 3.960 -0.000 0.000 0.177 28 G HA3 0.820 4.780 3.960 -0.000 0.000 0.177 28 G C -1.310 173.814 174.900 0.373 0.000 1.236 28 G CA -0.052 45.294 45.100 0.409 0.000 0.888 28 G HN 0.814 nan 8.290 nan 0.000 0.644 29 A N -1.975 120.963 122.820 0.198 0.000 2.590 29 A HA 0.630 4.950 4.320 -0.000 0.000 0.294 29 A C -1.002 176.657 177.584 0.126 0.000 1.046 29 A CA -0.352 51.764 52.037 0.132 0.000 0.684 29 A CB 0.888 19.828 19.000 -0.100 0.000 1.279 29 A HN 0.719 nan 8.150 nan 0.000 0.415 30 T N 1.730 116.364 114.554 0.135 0.000 2.853 30 T HA 0.588 4.938 4.350 -0.000 0.000 0.317 30 T C -0.549 174.234 174.700 0.138 0.000 1.059 30 T CA 0.054 62.234 62.100 0.133 0.000 0.954 30 T CB 0.172 69.072 68.868 0.052 0.000 0.994 30 T HN 0.610 nan 8.240 nan 0.000 0.479 31 E N 3.756 124.068 120.200 0.187 0.000 2.321 31 E HA 0.337 4.687 4.350 -0.000 0.000 0.281 31 E C -2.975 173.589 176.600 -0.061 0.000 0.910 31 E CA -2.543 53.847 56.400 -0.016 0.000 0.770 31 E CB 2.084 31.788 29.700 0.006 0.000 1.225 31 E HN 0.180 nan 8.360 nan 0.000 0.417 32 P HA 0.053 nan 4.420 nan 0.000 0.264 32 P C -1.160 176.092 177.300 -0.080 0.000 1.193 32 P CA 0.251 63.095 63.100 -0.428 0.000 0.763 32 P CB 0.239 31.786 31.700 -0.255 0.000 0.810 33 H N 3.012 121.981 119.070 -0.168 0.000 2.530 33 H HA 0.238 4.794 4.556 -0.000 0.000 0.246 33 H C 0.649 175.900 175.328 -0.129 0.000 1.346 33 H CA -0.104 55.842 56.048 -0.170 0.000 1.424 33 H CB -0.128 29.475 29.762 -0.264 0.000 1.445 33 H HN 0.411 nan 8.280 nan 0.000 0.511 34 N N 0.898 119.646 118.700 0.080 0.000 2.247 34 N HA -0.278 4.462 4.740 -0.000 0.000 0.143 34 N C 0.334 175.932 175.510 0.147 0.000 0.842 34 N CA 1.402 54.551 53.050 0.164 0.000 0.870 34 N CB -0.296 38.370 38.487 0.298 0.000 0.818 34 N HN 0.501 nan 8.380 nan 0.000 0.695 35 L N 0.716 122.078 121.223 0.232 0.000 2.477 35 L HA 0.048 4.388 4.340 -0.000 0.000 0.220 35 L C 1.785 178.767 176.870 0.185 0.000 1.106 35 L CA 0.803 55.742 54.840 0.165 0.000 0.851 35 L CB -0.408 41.730 42.059 0.131 0.000 0.994 35 L HN 0.618 nan 8.230 nan 0.000 0.462 36 H N -1.555 117.533 119.070 0.032 0.000 2.855 36 H HA 0.300 4.856 4.556 -0.000 0.000 0.259 36 H C 0.710 176.059 175.328 0.034 0.000 0.972 36 H CA -0.370 55.699 56.048 0.035 0.000 1.213 36 H CB 0.094 29.874 29.762 0.031 0.000 1.451 36 H HN 0.155 nan 8.280 nan 0.000 0.484 37 L N 2.741 123.648 121.223 -0.527 0.000 2.379 37 L HA 0.378 4.718 4.340 -0.000 0.000 0.269 37 L C -2.131 174.632 176.870 -0.177 0.000 1.084 37 L CA -2.126 52.481 54.840 -0.388 0.000 0.802 37 L CB 1.302 43.080 42.059 -0.467 0.000 1.175 37 L HN -0.015 nan 8.230 nan 0.000 0.448 38 P HA -0.030 nan 4.420 nan 0.000 0.267 38 P C -0.051 177.222 177.300 -0.044 0.000 1.200 38 P CA 0.057 63.129 63.100 -0.048 0.000 0.772 38 P CB 0.318 31.977 31.700 -0.068 0.000 0.855 39 Y N 0.834 121.125 120.300 -0.014 0.000 2.256 39 Y HA -0.127 4.423 4.550 -0.000 0.000 0.288 39 Y C 1.829 177.727 175.900 -0.005 0.000 1.155 39 Y CA 1.412 59.536 58.100 0.040 0.000 1.203 39 Y CB -0.407 38.072 38.460 0.031 0.000 0.980 39 Y HN 0.251 nan 8.280 nan 0.000 0.530 40 L N -0.740 120.525 121.223 0.069 0.000 2.685 40 L HA 0.023 4.363 4.340 -0.000 0.000 0.233 40 L C 1.678 178.506 176.870 -0.069 0.000 1.173 40 L CA -0.008 54.827 54.840 -0.009 0.000 0.961 40 L CB -0.443 41.581 42.059 -0.059 0.000 1.217 40 L HN 0.138 nan 8.230 nan 0.000 0.478 41 T N -0.118 114.328 114.554 -0.179 0.000 2.649 41 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 41 T C 1.247 175.926 174.700 -0.034 0.000 1.036 41 T CA 1.949 63.907 62.100 -0.237 0.000 1.157 41 T CB -0.104 68.351 68.868 -0.690 0.000 0.861 41 T HN 0.365 nan 8.240 nan 0.000 0.445 42 D N -0.192 120.251 120.400 0.072 0.000 2.312 42 D HA 0.033 4.673 4.640 -0.000 0.000 0.211 42 D C 2.018 178.468 176.300 0.249 0.000 0.964 42 D CA 0.329 54.507 54.000 0.296 0.000 0.877 42 D CB -0.334 40.718 40.800 0.420 0.000 0.924 42 D HN 0.443 nan 8.370 nan 0.000 0.515 43 C N -0.171 119.199 119.300 0.117 0.000 2.538 43 C HA 0.160 4.620 4.460 -0.000 0.000 0.281 43 C C 2.729 177.734 174.990 0.025 0.000 1.320 43 C CA -0.310 58.744 59.018 0.060 0.000 1.714 43 C CB -0.636 27.082 27.740 -0.037 0.000 2.095 43 C HN 0.274 nan 8.230 nan 0.000 0.497 44 I N 1.178 121.730 120.570 -0.030 0.000 2.179 44 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 44 I C 2.411 178.504 176.117 -0.041 0.000 1.088 44 I CA 1.645 62.907 61.300 -0.062 0.000 1.357 44 I CB -0.464 37.467 38.000 -0.115 0.000 1.051 44 I HN 0.314 nan 8.210 nan 0.000 0.409 45 L N 0.682 121.875 121.223 -0.050 0.000 1.994 45 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 45 L C -0.182 176.450 176.870 -0.396 0.000 1.071 45 L CA 1.472 56.177 54.840 -0.225 0.000 0.745 45 L CB -2.314 39.607 42.059 -0.229 0.000 0.892 45 L HN 0.217 nan 8.230 nan 0.000 0.431 46 P HA -0.215 nan 4.420 nan 0.000 0.218 46 P C 1.409 178.665 177.300 -0.074 0.000 1.149 46 P CA 1.626 64.654 63.100 -0.120 0.000 0.817 46 P CB -0.349 31.460 31.700 0.182 0.000 0.785 47 H N 0.892 119.888 119.070 -0.123 0.000 2.319 47 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 47 H C 1.175 176.383 175.328 -0.201 0.000 1.092 47 H CA 2.016 57.987 56.048 -0.129 0.000 1.302 47 H CB -0.291 29.401 29.762 -0.118 0.000 1.373 47 H HN -0.031 nan 8.280 nan 0.000 0.497 48 D N 0.429 120.659 120.400 -0.284 0.000 2.144 48 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 48 D C 2.564 178.510 176.300 -0.589 0.000 0.978 48 D CA 0.783 54.436 54.000 -0.578 0.000 0.833 48 D CB -0.210 39.986 40.800 -1.008 0.000 0.961 48 D HN 0.450 nan 8.370 nan 0.000 0.470 49 I N 0.996 121.296 120.570 -0.450 0.000 2.179 49 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 49 I C 2.420 178.475 176.117 -0.104 0.000 1.088 49 I CA 1.012 62.194 61.300 -0.197 0.000 1.357 49 I CB -0.202 37.682 38.000 -0.192 0.000 1.051 49 I HN -0.068 nan 8.210 nan 0.000 0.409 50 A N 0.409 123.169 122.820 -0.101 0.000 1.902 50 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 50 A C 2.434 180.005 177.584 -0.021 0.000 1.181 50 A CA 1.776 53.825 52.037 0.020 0.000 0.623 50 A CB -0.979 18.011 19.000 -0.017 0.000 0.818 50 A HN 0.239 nan 8.150 nan 0.000 0.443 51 V N -0.097 119.696 119.914 -0.202 0.000 2.295 51 V HA -0.272 3.847 4.120 -0.000 0.000 0.246 51 V C 2.524 178.579 176.094 -0.064 0.000 1.049 51 V CA 2.335 64.528 62.300 -0.179 0.000 1.024 51 V CB -0.697 30.942 31.823 -0.307 0.000 0.648 51 V HN 0.725 nan 8.190 nan 0.000 0.447 52 E N -0.056 120.107 120.200 -0.062 0.000 2.051 52 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 52 E C 2.296 178.906 176.600 0.017 0.000 0.991 52 E CA 1.306 57.707 56.400 0.003 0.000 0.799 52 E CB -0.209 29.526 29.700 0.058 0.000 0.748 52 E HN 0.565 nan 8.360 nan 0.000 0.449 53 A N 1.190 124.019 122.820 0.015 0.000 1.908 53 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 53 A C 2.362 180.024 177.584 0.129 0.000 1.181 53 A CA 1.922 53.946 52.037 -0.022 0.000 0.627 53 A CB -0.728 18.166 19.000 -0.177 0.000 0.818 53 A HN 0.395 nan 8.150 nan 0.000 0.445 54 A N -0.284 122.697 122.820 0.269 0.000 1.902 54 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 54 A C 1.908 179.560 177.584 0.112 0.000 1.181 54 A CA 1.626 53.809 52.037 0.244 0.000 0.623 54 A CB -0.539 18.524 19.000 0.105 0.000 0.818 54 A HN 0.642 nan 8.150 nan 0.000 0.443 55 E N -0.759 119.478 120.200 0.060 0.000 2.085 55 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 55 E C 1.949 178.566 176.600 0.028 0.000 0.994 55 E CA 1.287 57.706 56.400 0.031 0.000 0.801 55 E CB -0.267 29.443 29.700 0.017 0.000 0.743 55 E HN 0.516 nan 8.360 nan 0.000 0.453 56 L N 0.979 122.217 121.223 0.025 0.000 2.027 56 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 56 L C 2.218 179.097 176.870 0.015 0.000 1.074 56 L CA 2.056 56.901 54.840 0.008 0.000 0.745 56 L CB -0.711 41.340 42.059 -0.014 0.000 0.898 56 L HN 0.029 nan 8.230 nan 0.000 0.433 57 A N -0.670 122.175 122.820 0.041 0.000 1.940 57 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 57 A C 2.236 179.846 177.584 0.043 0.000 1.176 57 A CA 1.993 54.066 52.037 0.061 0.000 0.631 57 A CB -0.971 18.127 19.000 0.164 0.000 0.814 57 A HN 0.497 nan 8.150 nan 0.000 0.446 58 L N 0.687 121.933 121.223 0.038 0.000 2.005 58 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 58 L C 2.872 179.742 176.870 -0.001 0.000 1.072 58 L CA 2.877 57.722 54.840 0.008 0.000 0.744 58 L CB -0.835 41.225 42.059 0.000 0.000 0.895 58 L HN 0.510 nan 8.230 nan 0.000 0.433 59 S N -0.645 115.057 115.700 0.003 0.000 2.382 59 S HA -0.274 4.196 4.470 -0.000 0.000 0.228 59 S C 2.250 176.848 174.600 -0.003 0.000 1.027 59 S CA 1.375 59.574 58.200 -0.002 0.000 0.991 59 S CB -0.640 62.560 63.200 0.001 0.000 0.823 59 S HN 0.569 nan 8.310 nan 0.000 0.469 60 R N 0.505 121.005 120.500 -0.000 0.000 2.100 60 R HA 0.181 4.521 4.340 -0.000 0.000 0.220 60 R C 1.271 177.569 176.300 -0.002 0.000 1.091 60 R CA 1.398 57.497 56.100 -0.002 0.000 0.986 60 R CB -0.001 30.297 30.300 -0.003 0.000 0.888 60 R HN 0.454 nan 8.270 nan 0.000 0.444 61 S N -1.743 113.956 115.700 -0.000 0.000 2.687 61 S HA 0.229 4.699 4.470 -0.000 0.000 0.247 61 S C 0.589 175.184 174.600 -0.009 0.000 1.050 61 S CA 0.163 58.362 58.200 -0.002 0.000 1.063 61 S CB 1.742 64.945 63.200 0.006 0.000 1.039 61 S HN 0.605 nan 8.310 nan 0.000 0.580 62 G N 1.866 110.658 108.800 -0.013 0.000 2.155 62 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.257 62 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.257 62 G C 0.079 174.960 174.900 -0.032 0.000 0.983 62 G CA 0.294 45.379 45.100 -0.026 0.000 0.676 62 G HN 0.458 nan 8.290 nan 0.000 0.528 63 V N 1.084 120.990 119.914 -0.013 0.000 2.455 63 V HA 0.420 4.540 4.120 -0.000 0.000 0.273 63 V C 0.974 177.059 176.094 -0.015 0.000 1.045 63 V CA -0.257 62.038 62.300 -0.008 0.000 0.976 63 V CB 1.337 33.178 31.823 0.030 0.000 0.993 63 V HN 0.431 nan 8.190 nan 0.000 0.475 64 R N 4.106 124.569 120.500 -0.063 0.000 2.295 64 R HA 0.598 4.938 4.340 -0.000 0.000 0.324 64 R C -0.984 175.305 176.300 -0.019 0.000 0.968 64 R CA -0.303 55.737 56.100 -0.100 0.000 0.837 64 R CB 0.976 31.096 30.300 -0.301 0.000 1.133 64 R HN 0.809 nan 8.270 nan 0.000 0.450 70 P HA 0.214 nan 4.420 nan 0.000 0.271 70 P C -0.677 176.493 177.300 -0.217 0.000 1.218 70 P CA -0.256 62.779 63.100 -0.107 0.000 0.780 70 P CB 0.465 32.120 31.700 -0.074 0.000 0.901 71 V N 5.385 125.099 119.914 -0.332 0.000 2.408 71 V HA 0.175 4.295 4.120 -0.000 0.000 0.267 71 V C -1.408 174.441 176.094 -0.410 0.000 1.047 71 V CA -1.019 60.951 62.300 -0.550 0.000 0.937 71 V CB 0.932 31.952 31.823 -1.338 0.000 0.999 71 V HN 0.592 nan 8.190 nan 0.000 0.472 72 P HA 0.213 nan 4.420 nan 0.000 0.249 72 P C -0.482 176.496 177.300 -0.537 0.000 1.544 72 P CA 0.013 62.820 63.100 -0.488 0.000 0.932 72 P CB -0.195 31.148 31.700 -0.594 0.000 1.524 73 F N 0.468 120.478 119.950 0.099 0.000 2.443 73 F HA 0.544 5.071 4.527 -0.000 0.000 0.369 73 F C 1.162 177.176 175.800 0.357 0.000 1.090 73 F CA -0.837 57.275 58.000 0.187 0.000 1.129 73 F CB 1.167 40.241 39.000 0.123 0.000 1.367 73 F HN -0.130 nan 8.300 nan 0.000 0.465 74 G N 0.824 109.814 108.800 0.316 0.000 2.491 74 G HA2 0.684 4.644 3.960 -0.000 0.000 0.327 74 G HA3 0.684 4.644 3.960 -0.000 0.000 0.327 74 G C -1.153 173.665 174.900 -0.136 0.000 1.189 74 G CA -0.940 44.211 45.100 0.085 0.000 0.956 74 G HN 0.705 nan 8.290 nan 0.000 0.491 75 A N 0.740 123.482 122.820 -0.131 0.000 2.289 75 A HA 0.688 5.008 4.320 -0.000 0.000 0.298 75 A C -0.203 177.355 177.584 -0.044 0.000 1.208 75 A CA -0.517 51.504 52.037 -0.027 0.000 0.845 75 A CB 0.304 19.326 19.000 0.036 0.000 1.125 75 A HN 0.723 nan 8.150 nan 0.000 0.517 76 H N 1.238 120.589 119.070 0.468 0.000 2.824 76 H HA 0.457 5.013 4.556 -0.000 0.000 0.345 76 H C -0.700 174.633 175.328 0.009 0.000 1.252 76 H CA -0.765 55.382 56.048 0.166 0.000 1.246 76 H CB 1.609 31.387 29.762 0.027 0.000 1.908 76 H HN 0.719 nan 8.280 nan 0.000 0.601 77 N N 0.356 119.067 118.700 0.019 0.000 2.459 77 N HA 0.300 5.040 4.740 -0.000 0.000 0.288 77 N C -2.622 172.828 175.510 -0.100 0.000 1.186 77 N CA -1.699 51.349 53.050 -0.003 0.000 0.917 77 N CB 0.664 39.239 38.487 0.146 0.000 1.219 77 N HN 0.195 nan 8.380 nan 0.000 0.525 78 P HA 0.072 nan 4.420 nan 0.000 0.265 78 P C 0.698 177.928 177.300 -0.117 0.000 1.187 78 P CA 0.902 63.827 63.100 -0.292 0.000 0.766 78 P CB 0.383 31.598 31.700 -0.807 0.000 0.820 79 G N 2.129 110.891 108.800 -0.062 0.000 2.225 79 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 79 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 79 G C 1.043 175.956 174.900 0.022 0.000 0.988 79 G CA 0.250 45.374 45.100 0.041 0.000 0.625 79 G HN 0.556 nan 8.290 nan 0.000 0.527 80 Q N -0.638 119.103 119.800 -0.098 0.000 2.250 80 Q HA 0.190 4.530 4.340 -0.000 0.000 0.200 80 Q C 2.510 178.396 176.000 -0.190 0.000 0.941 80 Q CA 0.661 56.307 55.803 -0.262 0.000 0.872 80 Q CB 0.056 28.471 28.738 -0.537 0.000 0.965 80 Q HN 0.550 nan 8.270 nan 0.000 0.480 81 R N 1.584 122.007 120.500 -0.128 0.000 2.189 81 R HA -0.144 4.196 4.340 -0.000 0.000 0.223 81 R C 1.847 178.113 176.300 -0.057 0.000 1.092 81 R CA 1.386 57.443 56.100 -0.072 0.000 0.989 81 R CB 0.141 30.414 30.300 -0.044 0.000 0.876 81 R HN 0.348 nan 8.270 nan 0.000 0.457 82 E N 0.072 120.238 120.200 -0.056 0.000 2.435 82 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 82 E C 0.008 176.571 176.600 -0.061 0.000 1.029 82 E CA 0.016 56.388 56.400 -0.047 0.000 0.865 82 E CB 0.001 29.686 29.700 -0.026 0.000 0.833 82 E HN 0.269 nan 8.360 nan 0.000 0.510 83 L N 3.292 124.475 121.223 -0.066 0.000 2.416 83 L HA 0.242 4.582 4.340 -0.000 0.000 0.272 83 L C -1.978 174.828 176.870 -0.106 0.000 1.161 83 L CA -2.272 52.531 54.840 -0.062 0.000 0.845 83 L CB 0.063 42.094 42.059 -0.047 0.000 1.119 83 L HN -0.044 nan 8.230 nan 0.000 0.464 84 P HA -0.037 nan 4.420 nan 0.000 0.263 84 P C -0.240 176.773 177.300 -0.479 0.000 1.195 84 P CA 0.118 62.875 63.100 -0.571 0.000 0.762 84 P CB 0.182 31.429 31.700 -0.755 0.000 0.799 85 F N -0.900 119.065 119.950 0.026 0.000 2.794 85 F HA -0.224 4.303 4.527 -0.000 0.000 0.335 85 F C 1.068 176.903 175.800 0.060 0.000 0.653 85 F CA -0.199 57.777 58.000 -0.040 0.000 1.266 85 F CB -2.649 36.165 39.000 -0.310 0.000 1.666 85 F HN 0.339 nan 8.300 nan 0.000 0.314 86 C N 3.619 123.013 119.300 0.157 0.000 2.566 86 C HA 0.582 5.042 4.460 -0.000 0.000 0.393 86 C C 0.619 175.619 174.990 0.017 0.000 1.309 86 C CA -0.708 58.324 59.018 0.024 0.000 1.801 86 C CB -0.876 26.774 27.740 -0.150 0.000 2.493 86 C HN 0.229 nan 8.230 nan 0.000 0.575 87 I N 6.875 127.482 120.570 0.061 0.000 2.330 87 I HA 0.209 4.379 4.170 -0.000 0.000 0.286 87 I C 0.293 176.588 176.117 0.296 0.000 1.025 87 I CA -0.151 61.255 61.300 0.175 0.000 1.197 87 I CB 0.353 38.491 38.000 0.229 0.000 1.358 87 I HN 0.758 nan 8.210 nan 0.000 0.467 88 H N 5.550 124.739 119.070 0.199 0.000 2.819 88 H HA 0.335 4.891 4.556 -0.000 0.000 0.303 88 H C -0.532 174.923 175.328 0.212 0.000 1.058 88 H CA 0.282 56.487 56.048 0.261 0.000 1.471 88 H CB 0.692 30.548 29.762 0.157 0.000 1.480 88 H HN 0.512 nan 8.280 nan 0.000 0.517 89 T N 6.641 120.966 114.554 -0.381 0.000 2.767 89 T HA 0.331 4.681 4.350 -0.000 0.000 0.284 89 T C 0.348 174.725 174.700 -0.539 0.000 0.973 89 T CA -0.816 61.110 62.100 -0.289 0.000 0.996 89 T CB 0.512 69.409 68.868 0.047 0.000 0.927 89 T HN 0.594 nan 8.240 nan 0.000 0.456 90 R N 1.385 121.708 120.500 -0.295 0.000 2.734 90 R HA 0.085 4.425 4.340 -0.000 0.000 0.266 90 R C 0.902 177.201 176.300 -0.002 0.000 1.044 90 R CA -0.255 55.796 56.100 -0.081 0.000 1.128 90 R CB 0.307 30.626 30.300 0.031 0.000 1.010 90 R HN 0.687 nan 8.270 nan 0.000 0.461 91 Y N 2.239 122.518 120.300 -0.035 0.000 2.165 91 Y HA -0.312 4.238 4.550 -0.000 0.000 0.286 91 Y C 2.088 177.980 175.900 -0.012 0.000 1.155 91 Y CA 2.265 60.339 58.100 -0.042 0.000 1.164 91 Y CB -0.181 38.258 38.460 -0.036 0.000 0.978 91 Y HN 0.773 nan 8.280 nan 0.000 0.513 92 A N -1.079 121.863 122.820 0.203 0.000 1.972 92 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 92 A C 2.204 179.818 177.584 0.049 0.000 1.169 92 A CA 2.212 54.330 52.037 0.135 0.000 0.635 92 A CB -1.215 17.852 19.000 0.111 0.000 0.810 92 A HN 0.512 nan 8.150 nan 0.000 0.446 93 T N 0.025 114.589 114.554 0.016 0.000 2.737 93 T HA -0.154 4.196 4.350 -0.000 0.000 0.265 93 T C 2.056 176.770 174.700 0.023 0.000 1.038 93 T CA 1.628 63.719 62.100 -0.015 0.000 1.144 93 T CB -0.261 68.568 68.868 -0.064 0.000 0.866 93 T HN 0.638 nan 8.240 nan 0.000 0.434 94 Q N 0.738 120.558 119.800 0.033 0.000 2.084 94 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 94 Q C 2.485 178.568 176.000 0.139 0.000 0.978 94 Q CA 1.294 57.203 55.803 0.176 0.000 0.844 94 Q CB -0.209 28.490 28.738 -0.064 0.000 0.898 94 Q HN 0.566 nan 8.270 nan 0.000 0.426 95 Q N 0.269 120.039 119.800 -0.050 0.000 2.084 95 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 95 Q C 2.037 178.085 176.000 0.080 0.000 0.978 95 Q CA 1.316 57.122 55.803 0.005 0.000 0.844 95 Q CB -0.128 28.623 28.738 0.021 0.000 0.898 95 Q HN 0.389 nan 8.270 nan 0.000 0.426 96 A N 0.682 123.541 122.820 0.065 0.000 1.933 96 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 96 A C 1.962 179.581 177.584 0.058 0.000 1.175 96 A CA 1.323 53.391 52.037 0.051 0.000 0.628 96 A CB -0.624 18.390 19.000 0.023 0.000 0.814 96 A HN 0.475 nan 8.150 nan 0.000 0.444 97 I N -1.066 119.559 120.570 0.091 0.000 2.142 97 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 97 I C 2.416 178.601 176.117 0.113 0.000 1.078 97 I CA 1.234 62.581 61.300 0.079 0.000 1.343 97 I CB -0.261 37.784 38.000 0.075 0.000 1.046 97 I HN 0.380 nan 8.210 nan 0.000 0.405 98 L N 0.886 122.261 121.223 0.253 0.000 2.046 98 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 98 L C 2.334 179.242 176.870 0.064 0.000 1.077 98 L CA 1.866 56.842 54.840 0.227 0.000 0.747 98 L CB -0.682 41.551 42.059 0.290 0.000 0.896 98 L HN 0.200 nan 8.230 nan 0.000 0.432 99 E N -0.519 119.718 120.200 0.061 0.000 2.070 99 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 99 E C 1.795 178.392 176.600 -0.006 0.000 1.004 99 E CA 1.553 57.973 56.400 0.034 0.000 0.805 99 E CB -0.130 29.612 29.700 0.071 0.000 0.744 99 E HN 0.557 nan 8.360 nan 0.000 0.451 100 D N 0.391 120.794 120.400 0.005 0.000 2.097 100 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 100 D C 1.996 178.273 176.300 -0.038 0.000 0.989 100 D CA 0.859 54.852 54.000 -0.011 0.000 0.827 100 D CB -0.228 40.567 40.800 -0.008 0.000 0.966 100 D HN 0.188 nan 8.370 nan 0.000 0.456 101 I N 0.375 120.919 120.570 -0.043 0.000 2.179 101 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 101 I C 2.410 178.464 176.117 -0.105 0.000 1.088 101 I CA 0.698 61.965 61.300 -0.055 0.000 1.357 101 I CB -0.210 37.765 38.000 -0.041 0.000 1.051 101 I HN -0.103 nan 8.210 nan 0.000 0.409 102 V N -0.119 119.666 119.914 -0.216 0.000 2.358 102 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 102 V C 2.610 178.361 176.094 -0.572 0.000 1.047 102 V CA 2.138 64.114 62.300 -0.540 0.000 1.035 102 V CB -0.516 30.839 31.823 -0.779 0.000 0.658 102 V HN 0.485 nan 8.190 nan 0.000 0.452 103 S N -0.317 115.176 115.700 -0.346 0.000 2.368 103 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 103 S C 2.227 176.811 174.600 -0.027 0.000 1.030 103 S CA 2.192 60.303 58.200 -0.148 0.000 0.999 103 S CB -0.267 62.950 63.200 0.029 0.000 0.844 103 S HN 0.610 nan 8.310 nan 0.000 0.459 104 S N 1.521 117.210 115.700 -0.018 0.000 2.355 104 S HA 0.077 4.547 4.470 -0.000 0.000 0.222 104 S C 1.835 176.491 174.600 0.095 0.000 1.031 104 S CA 1.381 59.603 58.200 0.037 0.000 0.993 104 S CB -0.553 62.660 63.200 0.023 0.000 0.859 104 S HN 0.481 nan 8.310 nan 0.000 0.453 105 L N 0.907 122.202 121.223 0.120 0.000 2.042 105 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 105 L C 2.639 179.724 176.870 0.357 0.000 1.076 105 L CA 1.496 56.526 54.840 0.317 0.000 0.749 105 L CB -0.746 41.533 42.059 0.367 0.000 0.893 105 L HN 0.455 nan 8.230 nan 0.000 0.432 106 H N 0.058 119.223 119.070 0.159 0.000 2.353 106 H HA -0.140 4.416 4.556 -0.000 0.000 0.300 106 H C 2.240 177.630 175.328 0.103 0.000 1.090 106 H CA 1.969 58.124 56.048 0.178 0.000 1.327 106 H CB 0.196 29.949 29.762 -0.015 0.000 1.383 106 H HN 0.102 nan 8.280 nan 0.000 0.508 107 V N 1.193 121.234 119.914 0.213 0.000 2.490 107 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 107 V C 2.287 178.379 176.094 -0.002 0.000 1.061 107 V CA 1.965 64.338 62.300 0.121 0.000 1.064 107 V CB -0.449 31.435 31.823 0.102 0.000 0.670 107 V HN 0.455 nan 8.190 nan 0.000 0.461 108 Q N -0.434 119.345 119.800 -0.035 0.000 2.435 108 Q HA 0.176 4.516 4.340 -0.000 0.000 0.207 108 Q C 1.744 177.452 176.000 -0.487 0.000 0.956 108 Q CA 0.807 56.498 55.803 -0.188 0.000 0.917 108 Q CB 0.301 28.997 28.738 -0.069 0.000 0.997 108 Q HN 0.735 nan 8.270 nan 0.000 0.497 109 G N -0.401 108.157 108.800 -0.404 0.000 2.179 109 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 109 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 109 G C -0.235 174.401 174.900 -0.439 0.000 0.990 109 G CA -0.584 44.257 45.100 -0.432 0.000 0.646 109 G HN 0.180 nan 8.290 nan 0.000 0.517 110 F N 0.506 120.417 119.950 -0.066 0.000 2.418 110 F HA 0.721 5.248 4.527 -0.000 0.000 0.341 110 F C 1.587 177.238 175.800 -0.248 0.000 1.120 110 F CA -0.671 57.260 58.000 -0.114 0.000 1.232 110 F CB 0.891 39.852 39.000 -0.065 0.000 1.175 110 F HN -0.133 nan 8.300 nan 0.000 0.569 111 R N 0.889 121.244 120.500 -0.242 0.000 2.539 111 R HA 0.209 4.549 4.340 -0.000 0.000 0.342 111 R C -0.707 175.157 176.300 -0.728 0.000 0.941 111 R CA -0.205 55.585 56.100 -0.518 0.000 1.146 111 R CB 0.507 30.691 30.300 -0.195 0.000 1.541 111 R HN 0.571 nan 8.270 nan 0.000 0.525 112 K N 0.973 120.994 120.400 -0.631 0.000 2.565 112 K HA 0.420 4.740 4.320 -0.000 0.000 0.249 112 K C -1.607 174.782 176.600 -0.352 0.000 0.958 112 K CA -0.624 55.410 56.287 -0.422 0.000 0.806 112 K CB 2.448 34.822 32.500 -0.210 0.000 1.194 112 K HN -0.186 nan 8.250 nan 0.000 0.434 113 L N 3.824 124.907 121.223 -0.233 0.000 2.408 113 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 113 L C -1.958 174.878 176.870 -0.057 0.000 0.986 113 L CA -0.912 53.878 54.840 -0.083 0.000 0.820 113 L CB 1.720 43.875 42.059 0.159 0.000 1.303 113 L HN 0.606 nan 8.230 nan 0.000 0.411 114 L N 5.887 127.058 121.223 -0.087 0.000 2.305 114 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 114 L C -0.963 175.875 176.870 -0.053 0.000 1.013 114 L CA -0.122 54.691 54.840 -0.045 0.000 0.819 114 L CB 1.246 43.304 42.059 -0.001 0.000 1.227 114 L HN 0.556 nan 8.230 nan 0.000 0.417 115 I N 5.952 126.473 120.570 -0.081 0.000 2.337 115 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 115 I C -0.603 175.474 176.117 -0.066 0.000 1.046 115 I CA -0.317 60.898 61.300 -0.143 0.000 1.324 115 I CB 0.999 38.721 38.000 -0.463 0.000 1.409 115 I HN 0.450 nan 8.210 nan 0.000 0.494 116 L N 7.027 128.269 121.223 0.032 0.000 2.283 116 L HA 0.350 4.690 4.340 -0.000 0.000 0.281 116 L C 0.158 177.150 176.870 0.203 0.000 1.033 116 L CA 0.317 55.226 54.840 0.114 0.000 0.848 116 L CB 1.210 43.358 42.059 0.147 0.000 1.226 116 L HN 0.533 nan 8.230 nan 0.000 0.429 117 S N 2.451 118.277 115.700 0.210 0.000 2.562 117 S HA 0.588 5.058 4.470 -0.000 0.000 0.275 117 S C 1.028 175.892 174.600 0.439 0.000 1.281 117 S CA 0.035 58.440 58.200 0.341 0.000 1.045 117 S CB 1.162 64.571 63.200 0.349 0.000 0.962 117 S HN 0.826 nan 8.310 nan 0.000 0.503 118 G N 1.975 111.127 108.800 0.587 0.000 3.159 118 G HA2 0.173 4.133 3.960 -0.000 0.000 0.232 118 G HA3 0.173 4.133 3.960 -0.000 0.000 0.232 118 G C -0.111 175.268 174.900 0.798 0.000 1.116 118 G CA -0.083 45.497 45.100 0.800 0.000 0.767 118 G HN 0.780 nan 8.290 nan 0.000 0.547 119 H N -0.924 118.464 119.070 0.529 0.000 2.744 119 H HA 0.499 5.055 4.556 -0.000 0.000 0.339 119 H C 1.239 176.773 175.328 0.344 0.000 1.004 119 H CA -0.251 56.042 56.048 0.410 0.000 1.257 119 H CB 1.523 31.466 29.762 0.302 0.000 1.552 119 H HN -0.070 nan 8.280 nan 0.000 0.522 120 G N 2.477 111.273 108.800 -0.006 0.000 2.443 120 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.219 120 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.219 120 G C 1.505 176.246 174.900 -0.265 0.000 1.131 120 G CA 0.473 45.590 45.100 0.029 0.000 0.775 120 G HN 0.732 nan 8.290 nan 0.000 0.547 121 G N 0.202 108.530 108.800 -0.787 0.000 2.598 121 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.215 121 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.215 121 G C 0.624 175.338 174.900 -0.310 0.000 1.131 121 G CA -0.323 44.488 45.100 -0.481 0.000 0.785 121 G HN 0.288 nan 8.290 nan 0.000 0.539 122 N N 1.698 120.196 118.700 -0.337 0.000 2.488 122 N HA 0.197 4.936 4.740 -0.000 0.000 0.274 122 N C -0.818 174.354 175.510 -0.563 0.000 1.111 122 N CA 0.162 52.941 53.050 -0.453 0.000 0.974 122 N CB 0.888 39.139 38.487 -0.393 0.000 1.089 122 N HN 0.049 nan 8.380 nan 0.000 0.465 123 N N 1.652 119.889 118.700 -0.772 0.000 2.430 123 N HA 0.276 5.016 4.740 -0.000 0.000 0.290 123 N C -0.544 174.564 175.510 -0.670 0.000 1.063 123 N CA -0.271 52.471 53.050 -0.513 0.000 0.883 123 N CB 1.129 39.481 38.487 -0.225 0.000 1.465 123 N HN 0.355 nan 8.380 nan 0.000 0.493 124 F N 0.864 120.739 119.950 -0.123 0.000 2.706 124 F HA 0.331 4.858 4.527 -0.000 0.000 0.313 124 F C 1.875 177.656 175.800 -0.032 0.000 1.096 124 F CA -0.214 57.702 58.000 -0.140 0.000 1.219 124 F CB 0.612 39.499 39.000 -0.189 0.000 1.051 124 F HN 0.192 nan 8.300 nan 0.000 0.568 125 K N 0.960 121.431 120.400 0.119 0.000 2.026 125 K HA -0.019 4.301 4.320 -0.000 0.000 0.208 125 K C 1.710 178.373 176.600 0.106 0.000 1.048 125 K CA 0.935 57.277 56.287 0.093 0.000 0.929 125 K CB -0.627 31.899 32.500 0.043 0.000 0.713 125 K HN 0.308 nan 8.250 nan 0.000 0.439 129 R N 1.582 122.115 120.500 0.054 0.000 2.073 129 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 129 R C 1.274 177.602 176.300 0.046 0.000 1.134 129 R CA 2.009 58.114 56.100 0.007 0.000 0.952 129 R CB -0.170 30.184 30.300 0.090 0.000 0.850 129 R HN 0.352 nan 8.270 nan 0.000 0.433 130 D N 0.636 121.136 120.400 0.167 0.000 2.178 130 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 130 D C 1.895 178.315 176.300 0.200 0.000 0.974 130 D CA 0.942 55.092 54.000 0.250 0.000 0.841 130 D CB -0.039 40.880 40.800 0.199 0.000 0.953 130 D HN 0.189 nan 8.370 nan 0.000 0.478 131 L N 0.475 121.780 121.223 0.136 0.000 2.313 131 L HA 0.010 4.350 4.340 -0.000 0.000 0.214 131 L C 2.345 179.294 176.870 0.131 0.000 1.119 131 L CA 0.440 55.377 54.840 0.162 0.000 0.809 131 L CB -0.139 42.004 42.059 0.139 0.000 0.933 131 L HN -0.047 nan 8.230 nan 0.000 0.449 132 A N -0.313 122.497 122.820 -0.017 0.000 1.969 132 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 132 A C 1.881 179.377 177.584 -0.146 0.000 1.169 132 A CA 1.238 53.202 52.037 -0.121 0.000 0.635 132 A CB -0.509 18.300 19.000 -0.319 0.000 0.810 132 A HN 0.308 nan 8.150 nan 0.000 0.445 133 F N 0.146 120.135 119.950 0.066 0.000 2.187 133 F HA 0.003 4.530 4.527 -0.000 0.000 0.295 133 F C 2.393 178.174 175.800 -0.031 0.000 1.091 133 F CA 1.275 59.289 58.000 0.023 0.000 1.308 133 F CB -0.531 38.478 39.000 0.015 0.000 1.030 133 F HN 0.274 nan 8.300 nan 0.000 0.487 134 E N -1.329 118.923 120.200 0.087 0.000 2.107 134 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 134 E C -0.159 176.188 176.600 -0.422 0.000 0.982 134 E CA 1.029 57.317 56.400 -0.188 0.000 0.809 134 E CB -0.070 29.478 29.700 -0.253 0.000 0.756 134 E HN 0.374 nan 8.360 nan 0.000 0.459 135 Y N -0.465 119.829 120.300 -0.010 0.000 2.748 135 Y HA 0.225 4.775 4.550 -0.000 0.000 0.359 135 Y C -2.022 173.939 175.900 0.100 0.000 1.030 135 Y CA -2.141 55.952 58.100 -0.012 0.000 1.169 135 Y CB 1.183 39.594 38.460 -0.082 0.000 1.127 135 Y HN 0.044 nan 8.280 nan 0.000 0.644 136 P HA -0.112 nan 4.420 nan 0.000 0.226 136 P C 0.615 178.029 177.300 0.190 0.000 1.153 136 P CA 1.349 64.541 63.100 0.154 0.000 0.777 136 P CB 0.313 32.082 31.700 0.114 0.000 0.794 137 D N -2.243 118.317 120.400 0.268 0.000 2.363 137 D HA 0.013 4.653 4.640 -0.000 0.000 0.214 137 D C -0.381 176.091 176.300 0.287 0.000 1.093 137 D CA -0.486 53.662 54.000 0.246 0.000 0.837 137 D CB -0.729 40.218 40.800 0.244 0.000 0.948 137 D HN 0.098 nan 8.370 nan 0.000 0.507 138 F N 1.321 121.386 119.950 0.192 0.000 2.375 138 F HA 0.366 4.893 4.527 -0.000 0.000 0.361 138 F C -0.695 175.159 175.800 0.090 0.000 1.117 138 F CA -1.457 56.637 58.000 0.156 0.000 1.037 138 F CB 1.263 40.384 39.000 0.201 0.000 1.192 138 F HN -0.202 nan 8.300 nan 0.000 0.452 139 L N 7.580 128.810 121.223 0.011 0.000 2.313 139 L HA 0.492 4.832 4.340 -0.000 0.000 0.282 139 L C -0.941 175.966 176.870 0.062 0.000 1.092 139 L CA 0.168 55.029 54.840 0.035 0.000 0.831 139 L CB 0.160 42.199 42.059 -0.034 0.000 1.159 139 L HN 0.459 nan 8.230 nan 0.000 0.442 140 I N 5.551 126.202 120.570 0.136 0.000 2.436 140 I HA 0.642 4.812 4.170 -0.000 0.000 0.289 140 I C -0.139 176.009 176.117 0.052 0.000 1.010 140 I CA -0.565 60.809 61.300 0.123 0.000 1.098 140 I CB 1.694 39.797 38.000 0.172 0.000 1.266 140 I HN 0.759 nan 8.210 nan 0.000 0.434 141 A N 4.867 127.700 122.820 0.021 0.000 2.330 141 A HA 0.988 5.308 4.320 -0.000 0.000 0.329 141 A C -0.775 176.803 177.584 -0.010 0.000 1.135 141 A CA -0.576 51.467 52.037 0.010 0.000 0.817 141 A CB 1.700 20.707 19.000 0.012 0.000 1.269 141 A HN 0.812 nan 8.150 nan 0.000 0.469 142 A N -0.170 122.648 122.820 -0.004 0.000 2.449 142 A HA 0.894 5.214 4.320 -0.000 0.000 0.302 142 A C -0.469 177.117 177.584 0.003 0.000 1.048 142 A CA 0.084 52.108 52.037 -0.022 0.000 0.708 142 A CB 1.411 20.417 19.000 0.011 0.000 1.274 142 A HN 2.506 nan 8.150 nan 0.000 0.410 143 A N 1.980 124.798 122.820 -0.003 0.000 2.520 143 A HA 0.724 5.044 4.320 -0.000 0.000 0.298 143 A C -1.122 176.424 177.584 -0.063 0.000 1.051 143 A CA -0.790 51.230 52.037 -0.029 0.000 0.690 143 A CB 1.116 20.108 19.000 -0.014 0.000 1.281 143 A HN 0.711 nan 8.150 nan 0.000 0.402 144 N N 2.740 121.307 118.700 -0.220 0.000 2.472 144 N HA 0.103 4.843 4.740 -0.000 0.000 0.277 144 N C 1.276 176.447 175.510 -0.565 0.000 1.081 144 N CA -0.360 52.368 53.050 -0.537 0.000 0.973 144 N CB 0.892 38.723 38.487 -1.094 0.000 1.105 144 N HN 0.948 nan 8.380 nan 0.000 0.470 145 W N 3.944 125.035 121.300 -0.348 0.000 2.374 145 W HA -0.171 4.489 4.660 -0.000 0.000 0.288 145 W C 0.681 177.129 176.519 -0.119 0.000 1.218 145 W CA 0.514 57.773 57.345 -0.143 0.000 1.245 145 W CB -0.778 28.696 29.460 0.023 0.000 1.126 145 W HN 0.488 nan 8.180 nan 0.000 0.545 146 F N 0.869 120.253 119.950 -0.943 0.000 2.811 146 F HA 0.316 4.843 4.527 -0.000 0.000 0.301 146 F C 1.497 177.150 175.800 -0.246 0.000 1.151 146 F CA 0.302 57.783 58.000 -0.864 0.000 1.412 146 F CB -1.005 37.309 39.000 -1.144 0.000 1.113 146 F HN -0.095 nan 8.300 nan 0.000 0.579 147 E N 0.175 120.161 120.200 -0.357 0.000 2.498 147 E HA 0.089 4.439 4.350 -0.000 0.000 0.203 147 E C 1.949 178.513 176.600 -0.060 0.000 1.013 147 E CA 0.046 56.373 56.400 -0.122 0.000 0.927 147 E CB 0.438 30.022 29.700 -0.193 0.000 1.012 147 E HN 0.333 nan 8.360 nan 0.000 0.482 148 V N 0.860 120.732 119.914 -0.070 0.000 2.427 148 V HA -0.086 4.034 4.120 -0.000 0.000 0.248 148 V C 0.928 177.023 176.094 0.001 0.000 1.051 148 V CA 1.040 63.321 62.300 -0.031 0.000 1.048 148 V CB 0.123 31.930 31.823 -0.027 0.000 0.666 148 V HN -0.025 nan 8.190 nan 0.000 0.456 149 V N -0.373 119.555 119.914 0.025 0.000 2.588 149 V HA 0.387 4.507 4.120 -0.000 0.000 0.304 149 V C -0.019 176.226 176.094 0.251 0.000 1.042 149 V CA -0.537 61.822 62.300 0.099 0.000 0.877 149 V CB 1.770 33.589 31.823 -0.007 0.000 0.996 149 V HN 0.268 nan 8.190 nan 0.000 0.425 150 S N 5.633 121.483 115.700 0.251 0.000 2.560 150 S HA 0.228 4.698 4.470 -0.000 0.000 0.284 150 S C -1.263 173.560 174.600 0.372 0.000 1.327 150 S CA -0.595 57.766 58.200 0.269 0.000 1.055 150 S CB 1.091 64.407 63.200 0.194 0.000 0.868 150 S HN 0.679 nan 8.310 nan 0.000 0.506 151 P HA 0.093 nan 4.420 nan 0.000 0.230 151 P C -0.501 176.943 177.300 0.240 0.000 1.168 151 P CA 0.392 63.562 63.100 0.116 0.000 0.793 151 P CB 0.021 31.731 31.700 0.017 0.000 0.851 152 K N 0.576 121.091 120.400 0.190 0.000 2.472 152 K HA 0.278 4.598 4.320 -0.000 0.000 0.280 152 K C 1.328 177.988 176.600 0.100 0.000 1.028 152 K CA 0.998 57.362 56.287 0.129 0.000 1.045 152 K CB -0.362 32.194 32.500 0.093 0.000 0.902 152 K HN 0.179 nan 8.250 nan 0.000 0.478 153 G N 2.397 111.195 108.800 -0.003 0.000 2.397 153 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.211 153 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.211 153 G C 0.622 175.309 174.900 -0.355 0.000 1.077 153 G CA -0.207 44.788 45.100 -0.176 0.000 0.649 153 G HN 0.621 nan 8.290 nan 0.000 0.511 154 Y N 0.277 120.413 120.300 -0.273 0.000 2.510 154 Y HA 0.599 5.149 4.550 -0.000 0.000 0.273 154 Y C 0.789 176.061 175.900 -1.046 0.000 1.119 154 Y CA 0.421 58.130 58.100 -0.651 0.000 1.286 154 Y CB 0.337 38.303 38.460 -0.823 0.000 1.061 154 Y HN 0.215 nan 8.280 nan 0.000 0.542 155 F N -1.085 118.868 119.950 0.005 0.000 2.599 155 F HA 0.328 4.855 4.527 -0.000 0.000 0.311 155 F C 0.859 176.647 175.800 -0.020 0.000 1.076 155 F CA -1.472 56.518 58.000 -0.018 0.000 0.937 155 F CB 1.515 40.485 39.000 -0.050 0.000 1.282 155 F HN -0.239 nan 8.300 nan 0.000 0.460 156 E N 1.097 121.401 120.200 0.174 0.000 2.060 156 E HA 0.130 4.480 4.350 -0.000 0.000 0.189 156 E C 0.653 177.294 176.600 0.069 0.000 0.974 156 E CA 0.521 56.971 56.400 0.083 0.000 0.808 156 E CB -0.027 29.709 29.700 0.060 0.000 0.768 156 E HN 0.576 nan 8.360 nan 0.000 0.453 157 A N 1.944 124.807 122.820 0.072 0.000 2.565 157 A HA -0.108 4.212 4.320 -0.000 0.000 0.237 157 A C 1.024 178.622 177.584 0.025 0.000 1.053 157 A CA 0.225 52.281 52.037 0.032 0.000 0.755 157 A CB 0.387 19.394 19.000 0.012 0.000 0.980 157 A HN 0.136 nan 8.150 nan 0.000 0.506 158 E N 1.981 122.186 120.200 0.009 0.000 2.047 158 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 158 E C 0.190 176.788 176.600 -0.003 0.000 0.987 158 E CA 1.209 57.611 56.400 0.005 0.000 0.799 158 E CB -0.060 29.637 29.700 -0.004 0.000 0.752 158 E HN 0.698 nan 8.360 nan 0.000 0.449 159 I N 0.576 121.136 120.570 -0.017 0.000 2.412 159 I HA 0.245 4.415 4.170 -0.000 0.000 0.296 159 I C -0.708 175.388 176.117 -0.035 0.000 0.987 159 I CA -0.398 60.885 61.300 -0.029 0.000 1.180 159 I CB 1.565 39.537 38.000 -0.045 0.000 1.340 159 I HN -0.069 nan 8.210 nan 0.000 0.455 160 D N 3.742 124.116 120.400 -0.042 0.000 3.449 160 D HA 0.140 4.780 4.640 -0.000 0.000 0.262 160 D C -0.154 176.102 176.300 -0.073 0.000 1.343 160 D CA -0.121 53.838 54.000 -0.068 0.000 0.787 160 D CB 0.398 41.141 40.800 -0.095 0.000 1.412 160 D HN 0.341 nan 8.370 nan 0.000 0.652 161 D N -0.458 119.920 120.400 -0.037 0.000 2.324 161 D HA 0.083 4.723 4.640 -0.000 0.000 0.212 161 D C 0.040 176.375 176.300 0.059 0.000 0.984 161 D CA 0.629 54.622 54.000 -0.013 0.000 0.885 161 D CB 0.348 41.153 40.800 0.008 0.000 0.996 161 D HN 0.467 nan 8.370 nan 0.000 0.505 162 H N -1.171 117.888 119.070 -0.019 0.000 3.128 162 H HA 0.501 5.057 4.556 -0.000 0.000 0.336 162 H C -0.456 174.915 175.328 0.071 0.000 1.026 162 H CA -0.120 55.955 56.048 0.045 0.000 1.376 162 H CB 1.020 30.889 29.762 0.178 0.000 1.882 162 H HN -0.025 nan 8.280 nan 0.000 0.479 163 A N 2.779 125.427 122.820 -0.286 0.000 2.832 163 A HA -0.135 4.185 4.320 -0.000 0.000 0.280 163 A C 1.055 178.647 177.584 0.013 0.000 1.464 163 A CA 1.550 53.511 52.037 -0.127 0.000 0.804 163 A CB -1.983 16.856 19.000 -0.268 0.000 1.020 163 A HN 1.224 nan 8.150 nan 0.000 0.563 164 G N -1.563 107.224 108.800 -0.022 0.000 2.630 164 G HA2 0.456 4.416 3.960 -0.000 0.000 0.223 164 G HA3 0.456 4.416 3.960 -0.000 0.000 0.223 164 G C 0.638 175.504 174.900 -0.058 0.000 1.434 164 G CA 0.519 45.600 45.100 -0.031 0.000 1.057 164 G HN 0.538 nan 8.290 nan 0.000 0.570 165 E N -0.674 119.446 120.200 -0.134 0.000 2.077 165 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 165 E C 2.688 179.014 176.600 -0.457 0.000 0.989 165 E CA 1.613 57.906 56.400 -0.178 0.000 0.800 165 E CB -0.081 29.557 29.700 -0.103 0.000 0.746 165 E HN 0.446 nan 8.360 nan 0.000 0.452 166 S N 0.443 115.655 115.700 -0.814 0.000 2.338 166 S HA -0.166 4.304 4.470 -0.000 0.000 0.218 166 S C 1.904 176.408 174.600 -0.160 0.000 1.032 166 S CA 1.089 58.642 58.200 -1.078 0.000 0.999 166 S CB -0.462 62.158 63.200 -0.967 0.000 0.905 166 S HN 0.269 nan 8.310 nan 0.000 0.439 167 E N 0.881 121.084 120.200 0.005 0.000 2.085 167 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 167 E C 2.197 178.877 176.600 0.134 0.000 0.994 167 E CA 1.675 58.190 56.400 0.193 0.000 0.801 167 E CB -0.455 29.343 29.700 0.163 0.000 0.743 167 E HN 0.621 nan 8.360 nan 0.000 0.453 168 T N 0.330 114.933 114.554 0.082 0.000 2.746 168 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 168 T C 2.117 176.902 174.700 0.142 0.000 1.039 168 T CA 1.240 63.418 62.100 0.130 0.000 1.142 168 T CB -0.113 68.885 68.868 0.217 0.000 0.866 168 T HN 0.038 nan 8.240 nan 0.000 0.444 169 S N 0.593 116.375 115.700 0.138 0.000 2.368 169 S HA 0.024 4.494 4.470 -0.000 0.000 0.224 169 S C 1.303 176.037 174.600 0.224 0.000 1.029 169 S CA 0.260 58.586 58.200 0.210 0.000 0.988 169 S CB -0.234 63.177 63.200 0.353 0.000 0.838 169 S HN 0.251 nan 8.310 nan 0.000 0.462 174 Y N 1.170 121.329 120.300 -0.235 0.000 2.243 174 Y HA 0.206 4.756 4.550 -0.000 0.000 0.293 174 Y C 0.705 176.223 175.900 -0.636 0.000 1.124 174 Y CA 1.659 59.493 58.100 -0.444 0.000 1.159 174 Y CB 0.341 38.677 38.460 -0.207 0.000 1.008 174 Y HN 0.389 nan 8.280 nan 0.000 0.527 175 H N -0.453 118.667 119.070 0.084 0.000 2.490 175 H HA 0.199 4.755 4.556 -0.000 0.000 0.230 175 H C -1.957 173.391 175.328 0.034 0.000 1.417 175 H CA -1.428 54.645 56.048 0.041 0.000 1.449 175 H CB 0.964 30.745 29.762 0.031 0.000 1.649 175 H HN 0.140 nan 8.280 nan 0.000 0.519 176 P HA -0.179 nan 4.420 nan 0.000 0.220 176 P C 1.467 178.815 177.300 0.080 0.000 1.148 176 P CA 1.073 64.217 63.100 0.074 0.000 0.803 176 P CB 0.447 32.171 31.700 0.040 0.000 0.782 177 E N 0.802 121.053 120.200 0.085 0.000 2.338 177 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 177 E C 1.716 178.354 176.600 0.064 0.000 1.007 177 E CA 0.801 57.243 56.400 0.070 0.000 0.849 177 E CB -0.998 28.742 29.700 0.067 0.000 0.774 177 E HN 0.334 nan 8.360 nan 0.000 0.506 178 L N 1.002 122.272 121.223 0.078 0.000 2.592 178 L HA 0.239 4.579 4.340 -0.000 0.000 0.227 178 L C 0.672 177.567 176.870 0.043 0.000 1.127 178 L CA -0.151 54.714 54.840 0.042 0.000 0.884 178 L CB 0.958 43.022 42.059 0.008 0.000 1.065 178 L HN -0.046 nan 8.230 nan 0.000 0.457 179 V N -0.030 119.924 119.914 0.067 0.000 2.668 179 V HA 0.442 4.562 4.120 -0.000 0.000 0.304 179 V C -1.397 174.758 176.094 0.101 0.000 1.071 179 V CA -0.622 61.727 62.300 0.082 0.000 0.894 179 V CB 2.205 34.083 31.823 0.090 0.000 1.008 179 V HN 0.153 nan 8.190 nan 0.000 0.425 180 N N 5.558 124.327 118.700 0.115 0.000 2.558 180 N HA 0.235 4.975 4.740 -0.000 0.000 0.242 180 N C 0.512 176.093 175.510 0.118 0.000 0.979 180 N CA -0.516 52.593 53.050 0.099 0.000 0.931 180 N CB 1.430 39.963 38.487 0.076 0.000 1.122 180 N HN 0.707 nan 8.380 nan 0.000 0.508 181 L N 4.462 125.744 121.223 0.099 0.000 2.129 181 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 181 L C 1.968 178.824 176.870 -0.023 0.000 1.087 181 L CA 2.065 56.932 54.840 0.045 0.000 0.757 181 L CB -0.822 41.261 42.059 0.039 0.000 0.896 181 L HN 0.670 nan 8.230 nan 0.000 0.434 182 A N -0.977 121.848 122.820 0.008 0.000 2.084 182 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 182 A C 2.078 179.660 177.584 -0.004 0.000 1.161 182 A CA 1.899 53.935 52.037 -0.001 0.000 0.653 182 A CB -0.571 18.437 19.000 0.014 0.000 0.802 182 A HN 0.680 nan 8.150 nan 0.000 0.457 183 E N -0.062 120.149 120.200 0.018 0.000 2.435 183 E HA 0.253 4.603 4.350 -0.000 0.000 0.195 183 E C 0.856 177.458 176.600 0.004 0.000 1.029 183 E CA 0.064 56.485 56.400 0.036 0.000 0.865 183 E CB -0.140 29.614 29.700 0.090 0.000 0.833 183 E HN 0.612 nan 8.360 nan 0.000 0.510 184 A N 1.718 124.462 122.820 -0.127 0.000 2.498 184 A HA 0.378 4.698 4.320 -0.000 0.000 0.239 184 A C 0.741 178.242 177.584 -0.138 0.000 1.068 184 A CA 0.387 52.234 52.037 -0.316 0.000 0.766 184 A CB 0.338 18.851 19.000 -0.812 0.000 1.003 184 A HN 0.200 nan 8.150 nan 0.000 0.497 185 G N 0.046 108.805 108.800 -0.068 0.000 2.557 185 G HA2 0.403 4.363 3.960 -0.000 0.000 0.292 185 G HA3 0.403 4.363 3.960 -0.000 0.000 0.292 185 G C -0.037 174.828 174.900 -0.058 0.000 1.237 185 G CA -0.229 44.847 45.100 -0.040 0.000 0.978 185 G HN 0.611 nan 8.290 nan 0.000 0.498 186 D N -0.574 119.803 120.400 -0.040 0.000 2.347 186 D HA 0.102 4.742 4.640 -0.000 0.000 0.213 186 D C 1.943 178.221 176.300 -0.036 0.000 0.985 186 D CA 1.132 55.107 54.000 -0.041 0.000 0.879 186 D CB -0.047 40.732 40.800 -0.035 0.000 0.919 186 D HN 0.780 nan 8.370 nan 0.000 0.526 187 G N 0.662 109.447 108.800 -0.025 0.000 2.305 187 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.287 187 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.287 187 G C 0.369 175.236 174.900 -0.055 0.000 1.036 187 G CA 0.584 45.669 45.100 -0.025 0.000 0.887 187 G HN 0.627 nan 8.290 nan 0.000 0.505 188 E N -0.330 119.835 120.200 -0.058 0.000 2.384 188 E HA 0.621 4.971 4.350 -0.000 0.000 0.266 188 E C 0.651 177.185 176.600 -0.111 0.000 1.012 188 E CA 0.396 56.752 56.400 -0.075 0.000 0.901 188 E CB 0.617 30.282 29.700 -0.060 0.000 0.967 188 E HN 1.999 nan 8.360 nan 0.000 0.435 189 S N 1.192 116.811 115.700 -0.135 0.000 2.538 189 S HA 0.673 5.143 4.470 -0.000 0.000 0.288 189 S C -0.555 173.934 174.600 -0.186 0.000 1.108 189 S CA -1.045 57.038 58.200 -0.195 0.000 0.971 189 S CB 1.311 64.368 63.200 -0.239 0.000 1.041 189 S HN 0.462 nan 8.310 nan 0.000 0.483 190 K N 2.460 122.734 120.400 -0.210 0.000 2.156 190 K HA 0.561 4.881 4.320 -0.000 0.000 0.271 190 K C -2.312 174.122 176.600 -0.277 0.000 0.995 190 K CA -1.956 54.216 56.287 -0.192 0.000 0.890 190 K CB 1.063 33.472 32.500 -0.152 0.000 1.073 190 K HN 0.532 nan 8.250 nan 0.000 0.454 191 P HA 0.178 nan 4.420 nan 0.000 0.282 191 P C -0.582 176.521 177.300 -0.329 0.000 1.287 191 P CA -0.470 62.423 63.100 -0.346 0.000 0.792 191 P CB 0.442 32.032 31.700 -0.184 0.000 1.163 192 F N -0.845 119.048 119.950 -0.095 0.000 2.485 192 F HA 0.268 4.795 4.527 -0.000 0.000 0.327 192 F C 1.902 177.653 175.800 -0.082 0.000 1.203 192 F CA -0.024 57.914 58.000 -0.104 0.000 1.295 192 F CB -0.556 38.377 39.000 -0.112 0.000 1.191 192 F HN 0.353 nan 8.300 nan 0.000 0.588 193 A N 1.448 124.344 122.820 0.127 0.000 2.218 193 A HA 0.255 4.575 4.320 -0.000 0.000 0.209 193 A C 0.683 178.288 177.584 0.035 0.000 1.168 193 A CA 0.168 52.233 52.037 0.047 0.000 0.804 193 A CB -0.809 18.199 19.000 0.014 0.000 0.834 193 A HN 0.554 nan 8.150 nan 0.000 0.482 194 I N 0.507 121.103 120.570 0.044 0.000 2.291 194 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 194 I C 1.556 177.690 176.117 0.028 0.000 1.064 194 I CA -0.413 60.883 61.300 -0.006 0.000 1.269 194 I CB 1.357 39.304 38.000 -0.089 0.000 1.418 194 I HN 0.223 nan 8.210 nan 0.000 0.485 195 A N 4.499 127.331 122.820 0.019 0.000 1.883 195 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 195 A C 2.319 179.922 177.584 0.031 0.000 1.186 195 A CA 2.120 54.175 52.037 0.028 0.000 0.624 195 A CB -0.465 18.543 19.000 0.014 0.000 0.822 195 A HN 0.702 nan 8.150 nan 0.000 0.444 196 S N -0.073 115.633 115.700 0.010 0.000 2.399 196 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 196 S C 1.740 176.348 174.600 0.013 0.000 1.022 196 S CA 1.385 59.590 58.200 0.008 0.000 0.983 196 S CB -0.436 62.760 63.200 -0.007 0.000 0.803 196 S HN 0.509 nan 8.310 nan 0.000 0.480 197 L N 1.588 122.805 121.223 -0.010 0.000 2.093 197 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 197 L C 2.135 179.104 176.870 0.165 0.000 1.085 197 L CA 0.793 55.618 54.840 -0.025 0.000 0.755 197 L CB -0.658 41.200 42.059 -0.335 0.000 0.904 197 L HN 0.256 nan 8.230 nan 0.000 0.435 198 N N 0.486 119.314 118.700 0.213 0.000 2.223 198 N HA -0.176 4.564 4.740 -0.000 0.000 0.185 198 N C 1.525 177.094 175.510 0.098 0.000 1.016 198 N CA 1.223 54.374 53.050 0.168 0.000 0.863 198 N CB -0.119 38.429 38.487 0.101 0.000 0.983 198 N HN 0.487 nan 8.380 nan 0.000 0.429 199 E N 0.647 120.892 120.200 0.075 0.000 2.481 199 E HA 0.078 4.428 4.350 -0.000 0.000 0.195 199 E C -0.159 176.480 176.600 0.066 0.000 1.047 199 E CA 0.049 56.483 56.400 0.057 0.000 0.867 199 E CB 0.135 29.859 29.700 0.039 0.000 0.858 199 E HN 0.216 nan 8.360 nan 0.000 0.513 200 K N -0.618 119.833 120.400 0.084 0.000 3.251 200 K HA -0.168 4.152 4.320 -0.000 0.000 0.282 200 K C 0.772 177.420 176.600 0.081 0.000 1.201 200 K CA 0.287 56.636 56.287 0.103 0.000 0.827 200 K CB -2.166 30.404 32.500 0.116 0.000 1.286 200 K HN 0.028 nan 8.250 nan 0.000 0.503 201 V N -0.379 119.568 119.914 0.055 0.000 2.427 201 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 201 V C 1.163 177.288 176.094 0.051 0.000 1.051 201 V CA 2.055 64.381 62.300 0.042 0.000 1.048 201 V CB -0.278 31.558 31.823 0.023 0.000 0.666 201 V HN 0.590 nan 8.190 nan 0.000 0.456 202 A N -2.131 120.721 122.820 0.053 0.000 2.515 202 A HA 0.633 4.953 4.320 -0.000 0.000 0.296 202 A C -1.934 175.723 177.584 0.122 0.000 1.094 202 A CA -0.566 51.517 52.037 0.077 0.000 0.718 202 A CB 1.064 20.079 19.000 0.024 0.000 1.307 202 A HN 0.261 nan 8.150 nan 0.000 0.408 203 W N 1.694 122.981 121.300 -0.022 0.000 2.433 203 W HA 0.620 5.280 4.660 -0.000 0.000 0.315 203 W C -1.390 175.102 176.519 -0.044 0.000 1.087 203 W CA -0.159 57.182 57.345 -0.006 0.000 1.205 203 W CB 1.449 30.922 29.460 0.022 0.000 1.288 203 W HN 0.505 nan 8.180 nan 0.000 0.504 204 V N 8.235 127.639 119.914 -0.850 0.000 2.760 204 V HA 0.428 4.548 4.120 -0.000 0.000 0.309 204 V C -1.827 173.511 176.094 -1.259 0.000 1.077 204 V CA -2.054 59.665 62.300 -0.968 0.000 0.910 204 V CB 2.202 33.582 31.823 -0.739 0.000 1.008 204 V HN 0.475 nan 8.190 nan 0.000 0.424 205 P HA 0.146 nan 4.420 nan 0.000 0.271 205 P C -0.477 176.891 177.300 0.113 0.000 1.216 205 P CA -0.413 62.387 63.100 -0.499 0.000 0.776 205 P CB 0.754 32.353 31.700 -0.169 0.000 0.881 206 R N 3.081 123.721 120.500 0.234 0.000 2.570 206 R HA 0.045 4.385 4.340 -0.000 0.000 0.277 206 R C -0.119 176.418 176.300 0.396 0.000 1.039 206 R CA -0.021 56.222 56.100 0.238 0.000 1.065 206 R CB -0.025 30.247 30.300 -0.047 0.000 0.964 206 R HN 0.576 nan 8.270 nan 0.000 0.428 207 H N 4.914 124.060 119.070 0.127 0.000 2.705 207 H HA -0.023 4.533 4.556 -0.000 0.000 0.291 207 H C 0.274 175.678 175.328 0.127 0.000 1.085 207 H CA -0.643 55.496 56.048 0.153 0.000 1.357 207 H CB 0.726 30.548 29.762 0.099 0.000 1.419 207 H HN 0.705 nan 8.280 nan 0.000 0.462 208 W N 3.001 124.316 121.300 0.026 0.000 2.363 208 W HA -0.170 4.490 4.660 -0.000 0.000 0.296 208 W C 1.641 178.160 176.519 0.000 0.000 1.212 208 W CA 1.420 58.758 57.345 -0.011 0.000 1.260 208 W CB 0.119 29.553 29.460 -0.044 0.000 1.131 208 W HN 0.765 nan 8.180 nan 0.000 0.530 209 D N -0.067 120.460 120.400 0.213 0.000 2.178 209 D HA -0.169 4.471 4.640 -0.000 0.000 0.202 209 D C 1.502 177.843 176.300 0.068 0.000 0.974 209 D CA 1.134 55.206 54.000 0.121 0.000 0.841 209 D CB -0.596 40.266 40.800 0.102 0.000 0.953 209 D HN 0.110 nan 8.370 nan 0.000 0.478 210 K N 0.311 120.754 120.400 0.071 0.000 2.284 210 K HA 0.260 4.580 4.320 -0.000 0.000 0.198 210 K C 1.861 178.425 176.600 -0.059 0.000 1.048 210 K CA 0.833 57.129 56.287 0.014 0.000 0.987 210 K CB 0.326 32.840 32.500 0.024 0.000 0.800 210 K HN 0.248 nan 8.250 nan 0.000 0.486 211 A N 0.825 123.579 122.820 -0.110 0.000 2.140 211 A HA 0.142 4.462 4.320 -0.000 0.000 0.209 211 A C 0.601 178.020 177.584 -0.274 0.000 1.181 211 A CA 0.415 52.311 52.037 -0.234 0.000 0.824 211 A CB 0.292 19.086 19.000 -0.344 0.000 0.879 211 A HN 0.185 nan 8.150 nan 0.000 0.480 212 T N -2.026 112.382 114.554 -0.243 0.000 2.901 212 T HA 0.474 4.824 4.350 -0.000 0.000 0.293 212 T C 0.540 175.191 174.700 -0.082 0.000 1.084 212 T CA -0.238 61.734 62.100 -0.212 0.000 1.008 212 T CB 2.007 70.683 68.868 -0.320 0.000 1.170 212 T HN -0.133 nan 8.240 nan 0.000 0.509 213 V N 0.382 120.266 119.914 -0.049 0.000 2.908 213 V HA 0.084 4.204 4.120 -0.000 0.000 0.240 213 V C 1.413 177.522 176.094 0.024 0.000 1.117 213 V CA 0.735 63.029 62.300 -0.010 0.000 1.133 213 V CB -0.133 31.679 31.823 -0.018 0.000 0.857 213 V HN 1.003 nan 8.190 nan 0.000 0.478 214 D N -0.241 120.178 120.400 0.033 0.000 2.395 214 D HA 0.115 4.755 4.640 -0.000 0.000 0.213 214 D C 1.193 177.561 176.300 0.115 0.000 1.110 214 D CA 0.918 54.957 54.000 0.064 0.000 0.835 214 D CB 0.383 41.215 40.800 0.053 0.000 0.965 214 D HN 0.490 nan 8.370 nan 0.000 0.505 215 S N -2.458 113.335 115.700 0.155 0.000 2.524 215 S HA -0.155 4.315 4.470 -0.000 0.000 0.254 215 S C 0.923 175.769 174.600 0.411 0.000 1.258 215 S CA 0.731 59.132 58.200 0.336 0.000 1.448 215 S CB -2.314 61.063 63.200 0.295 0.000 1.806 215 S HN 0.838 nan 8.310 nan 0.000 0.630 216 G N 0.113 109.041 108.800 0.213 0.000 2.476 216 G HA2 0.594 4.554 3.960 -0.000 0.000 0.286 216 G HA3 0.594 4.554 3.960 -0.000 0.000 0.286 216 G C -0.528 174.416 174.900 0.072 0.000 1.177 216 G CA 0.010 45.223 45.100 0.188 0.000 0.870 216 G HN 1.134 nan 8.290 nan 0.000 0.528 217 V N 1.234 121.193 119.914 0.076 0.000 2.327 217 V HA 0.770 4.890 4.120 -0.000 0.000 0.272 217 V C 0.469 176.546 176.094 -0.028 0.000 1.019 217 V CA 0.254 62.522 62.300 -0.053 0.000 0.814 217 V CB 0.134 31.877 31.823 -0.133 0.000 1.040 217 V HN 1.624 nan 8.190 nan 0.000 0.440 218 G N 2.949 111.725 108.800 -0.041 0.000 2.653 218 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.656 218 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.656 218 G C -1.145 173.739 174.900 -0.027 0.000 1.419 218 G CA -0.949 44.129 45.100 -0.037 0.000 0.862 218 G HN 0.525 nan 8.290 nan 0.000 0.639 219 N N 2.305 120.987 118.700 -0.030 0.000 2.411 219 N HA 0.413 5.153 4.740 -0.000 0.000 0.259 219 N C -1.165 174.328 175.510 -0.027 0.000 1.103 219 N CA -1.659 51.373 53.050 -0.031 0.000 0.954 219 N CB 1.766 40.237 38.487 -0.028 0.000 1.085 219 N HN 0.268 nan 8.380 nan 0.000 0.485 220 P HA 0.136 nan 4.420 nan 0.000 0.267 220 P C 0.348 177.631 177.300 -0.029 0.000 1.289 220 P CA 0.335 63.422 63.100 -0.022 0.000 0.866 220 P CB 0.517 32.213 31.700 -0.006 0.000 1.309 221 K N 0.643 121.017 120.400 -0.044 0.000 2.362 221 K HA -0.002 4.318 4.320 -0.000 0.000 0.200 221 K C 1.513 178.114 176.600 0.001 0.000 1.046 221 K CA 0.771 57.035 56.287 -0.039 0.000 0.952 221 K CB -0.011 32.462 32.500 -0.046 0.000 0.753 221 K HN 0.180 nan 8.250 nan 0.000 0.466 222 K N 0.782 121.196 120.400 0.022 0.000 2.458 222 K HA 0.140 4.460 4.320 -0.000 0.000 0.194 222 K C 0.268 176.918 176.600 0.084 0.000 1.024 222 K CA -0.154 56.162 56.287 0.048 0.000 1.108 222 K CB 0.526 33.059 32.500 0.054 0.000 0.846 222 K HN 0.043 nan 8.250 nan 0.000 0.518 223 A N 2.251 125.121 122.820 0.084 0.000 2.498 223 A HA 0.156 4.476 4.320 -0.000 0.000 0.239 223 A C 0.536 178.191 177.584 0.117 0.000 1.068 223 A CA 0.336 52.446 52.037 0.122 0.000 0.766 223 A CB 0.047 19.110 19.000 0.104 0.000 1.003 223 A HN 0.307 nan 8.150 nan 0.000 0.497 224 T N -1.789 112.853 114.554 0.146 0.000 2.894 224 T HA 0.613 4.963 4.350 -0.000 0.000 0.309 224 T C 0.761 175.540 174.700 0.132 0.000 1.208 224 T CA -0.026 62.144 62.100 0.116 0.000 1.016 224 T CB 1.374 70.295 68.868 0.089 0.000 1.192 224 T HN 1.494 nan 8.240 nan 0.000 0.491 225 A N 0.995 123.881 122.820 0.109 0.000 1.948 225 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 225 A C 2.072 179.708 177.584 0.086 0.000 1.177 225 A CA 1.964 54.072 52.037 0.117 0.000 0.636 225 A CB -1.000 18.063 19.000 0.104 0.000 0.815 225 A HN 0.961 nan 8.150 nan 0.000 0.449 226 E N -0.460 119.777 120.200 0.062 0.000 2.072 226 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 226 E C 2.060 178.669 176.600 0.015 0.000 0.985 226 E CA 1.179 57.593 56.400 0.023 0.000 0.801 226 E CB -0.113 29.601 29.700 0.023 0.000 0.750 226 E HN 0.598 nan 8.360 nan 0.000 0.452 227 K N -0.148 120.290 120.400 0.062 0.000 2.097 227 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 227 K C 2.162 178.854 176.600 0.154 0.000 1.049 227 K CA 1.122 57.452 56.287 0.072 0.000 0.933 227 K CB -0.196 32.398 32.500 0.156 0.000 0.717 227 K HN 0.128 nan 8.250 nan 0.000 0.442 228 G N 1.169 110.087 108.800 0.196 0.000 2.402 228 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 228 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 228 G C 1.340 176.166 174.900 -0.123 0.000 1.162 228 G CA 0.645 45.864 45.100 0.199 0.000 0.777 228 G HN 0.366 nan 8.290 nan 0.000 0.539 229 E N 0.235 120.197 120.200 -0.398 0.000 2.058 229 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 229 E C 2.460 178.875 176.600 -0.309 0.000 0.997 229 E CA 1.164 57.112 56.400 -0.752 0.000 0.801 229 E CB -0.170 29.216 29.700 -0.523 0.000 0.746 229 E HN 0.415 nan 8.360 nan 0.000 0.450 230 R N -0.750 119.686 120.500 -0.107 0.000 2.091 230 R HA -0.226 4.114 4.340 -0.000 0.000 0.238 230 R C 2.403 178.747 176.300 0.073 0.000 1.136 230 R CA 1.825 57.937 56.100 0.020 0.000 0.959 230 R CB -0.474 29.870 30.300 0.074 0.000 0.856 230 R HN 0.308 nan 8.270 nan 0.000 0.437 231 Y N 0.955 121.185 120.300 -0.118 0.000 2.220 231 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 231 Y C 2.026 177.828 175.900 -0.163 0.000 1.129 231 Y CA 1.345 59.266 58.100 -0.297 0.000 1.161 231 Y CB -0.346 38.085 38.460 -0.049 0.000 0.997 231 Y HN 0.040 nan 8.280 nan 0.000 0.522 232 V N -0.843 118.981 119.914 -0.150 0.000 2.667 232 V HA -0.143 3.977 4.120 -0.000 0.000 0.252 232 V C 2.279 178.285 176.094 -0.147 0.000 1.065 232 V CA 1.944 64.130 62.300 -0.189 0.000 1.083 232 V CB -0.932 30.821 31.823 -0.115 0.000 0.692 232 V HN 0.319 nan 8.190 nan 0.000 0.468 233 K N 1.871 122.194 120.400 -0.128 0.000 2.015 233 K HA -0.138 4.182 4.320 -0.000 0.000 0.216 233 K C 0.165 176.723 176.600 -0.069 0.000 1.052 233 K CA 2.454 58.696 56.287 -0.075 0.000 0.937 233 K CB -1.278 31.193 32.500 -0.048 0.000 0.719 233 K HN 0.552 nan 8.250 nan 0.000 0.446 234 P HA -0.108 nan 4.420 nan 0.000 0.223 234 P C 1.345 178.587 177.300 -0.097 0.000 1.151 234 P CA 1.241 64.305 63.100 -0.061 0.000 0.787 234 P CB -0.012 31.679 31.700 -0.015 0.000 0.788 235 I N -0.521 119.959 120.570 -0.151 0.000 2.202 235 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 235 I C 2.516 178.573 176.117 -0.100 0.000 1.091 235 I CA 1.081 62.306 61.300 -0.124 0.000 1.368 235 I CB -0.714 37.206 38.000 -0.133 0.000 1.058 235 I HN -0.211 nan 8.210 nan 0.000 0.410 236 V N 0.621 120.482 119.914 -0.088 0.000 2.332 236 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 236 V C 2.575 178.592 176.094 -0.130 0.000 1.055 236 V CA 1.865 64.112 62.300 -0.088 0.000 1.038 236 V CB -0.627 31.177 31.823 -0.030 0.000 0.651 236 V HN 0.458 nan 8.190 nan 0.000 0.450 237 E N 0.411 120.550 120.200 -0.101 0.000 2.072 237 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 237 E C 2.302 178.827 176.600 -0.126 0.000 0.985 237 E CA 1.317 57.658 56.400 -0.098 0.000 0.801 237 E CB -0.040 29.625 29.700 -0.059 0.000 0.750 237 E HN 0.562 nan 8.360 nan 0.000 0.452 238 K N 0.166 120.495 120.400 -0.119 0.000 2.026 238 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 238 K C 2.450 178.930 176.600 -0.199 0.000 1.048 238 K CA 0.956 57.171 56.287 -0.120 0.000 0.929 238 K CB -0.126 32.324 32.500 -0.083 0.000 0.713 238 K HN 0.131 nan 8.250 nan 0.000 0.439 239 L N 0.435 121.491 121.223 -0.278 0.000 2.046 239 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 239 L C 2.583 178.865 176.870 -0.979 0.000 1.077 239 L CA 1.154 55.673 54.840 -0.535 0.000 0.747 239 L CB -0.591 41.174 42.059 -0.490 0.000 0.896 239 L HN 0.219 nan 8.230 nan 0.000 0.432 240 A N 0.382 122.784 122.820 -0.697 0.000 1.883 240 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 240 A C 2.399 179.816 177.584 -0.279 0.000 1.186 240 A CA 1.967 53.700 52.037 -0.508 0.000 0.624 240 A CB -1.387 17.480 19.000 -0.221 0.000 0.822 240 A HN 0.463 nan 8.150 nan 0.000 0.444 241 G N -0.312 108.368 108.800 -0.200 0.000 2.418 241 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 241 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 241 G C 1.497 176.360 174.900 -0.062 0.000 1.158 241 G CA 1.250 46.293 45.100 -0.096 0.000 0.771 241 G HN 0.576 nan 8.290 nan 0.000 0.545 242 L N -0.242 120.916 121.223 -0.109 0.000 2.046 242 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 242 L C 2.477 179.436 176.870 0.148 0.000 1.077 242 L CA 1.550 56.386 54.840 -0.005 0.000 0.747 242 L CB -0.610 41.441 42.059 -0.013 0.000 0.896 242 L HN 0.139 nan 8.230 nan 0.000 0.432 243 F N 0.677 120.618 119.950 -0.016 0.000 2.126 243 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 243 F C 2.516 178.308 175.800 -0.014 0.000 1.096 243 F CA 1.427 59.414 58.000 -0.021 0.000 1.255 243 F CB -1.345 37.640 39.000 -0.025 0.000 0.997 243 F HN 0.264 nan 8.300 nan 0.000 0.479 244 E N 0.029 120.336 120.200 0.177 0.000 2.077 244 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 244 E C 0.912 177.566 176.600 0.090 0.000 0.989 244 E CA 0.852 57.310 56.400 0.097 0.000 0.800 244 E CB -0.187 29.546 29.700 0.056 0.000 0.746 244 E HN 0.463 nan 8.360 nan 0.000 0.452 248 Q N -0.088 119.675 119.800 -0.061 0.000 2.352 248 Q HA 0.244 4.584 4.340 -0.000 0.000 0.212 248 Q C -0.449 175.297 176.000 -0.422 0.000 0.888 248 Q CA 0.260 55.932 55.803 -0.218 0.000 0.934 248 Q CB 0.628 29.217 28.738 -0.248 0.000 1.093 248 Q HN 0.704 nan 8.270 nan 0.000 0.523 249 H N 0.092 119.157 119.070 -0.009 0.000 2.768 249 H HA 0.231 4.787 4.556 -0.000 0.000 0.371 249 H C -0.872 174.447 175.328 -0.015 0.000 1.151 249 H CA -0.781 55.260 56.048 -0.012 0.000 1.165 249 H CB 1.635 31.386 29.762 -0.020 0.000 1.722 249 H HN 0.026 nan 8.280 nan 0.000 0.543 250 D N 1.227 121.701 120.400 0.123 0.000 2.361 250 D HA -0.068 4.572 4.640 -0.000 0.000 0.239 250 D C 1.517 177.847 176.300 0.051 0.000 1.200 250 D CA -0.407 53.641 54.000 0.081 0.000 0.915 250 D CB 1.590 42.443 40.800 0.088 0.000 1.170 250 D HN 0.293 nan 8.370 nan 0.000 0.444 251 L N 0.937 122.170 121.223 0.017 0.000 2.046 251 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 251 L C -0.068 176.604 176.870 -0.330 0.000 1.077 251 L CA 1.807 56.572 54.840 -0.124 0.000 0.747 251 L CB -0.306 41.713 42.059 -0.066 0.000 0.896 251 L HN 0.340 nan 8.230 nan 0.000 0.432 252 Y N -0.858 119.458 120.300 0.026 0.000 2.485 252 Y HA 0.606 5.156 4.550 -0.000 0.000 0.345 252 Y C 0.244 176.163 175.900 0.031 0.000 0.998 252 Y CA -0.936 57.176 58.100 0.020 0.000 1.059 252 Y CB 1.511 39.981 38.460 0.018 0.000 1.234 252 Y HN 0.021 nan 8.280 nan 0.000 0.461 253 E N 0.000 120.307 120.200 0.178 0.000 2.725 253 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 253 E CA 0.000 56.474 56.400 0.124 0.000 0.976 253 E CB 0.000 29.768 29.700 0.114 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440