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 3lm3_1_A DATA FIRST_RESID 41 DATA SEQUENCE EPLTIEGNRF VTLCIXIRTT PWEVSRDVKL HPRDEVDWHT LEGVRALREA DATA SEQUENCE FATNNPNGRL TWGFTXNALE DGRKNYREIR DYVVECQKKY GDEVTYFPGY DATA SEQUENCE FPAXYLPRER VNREXSEAIE IISKXVGNGY RPQSIXGGFL SADNLRYLAE DATA SEQUENCE KENIHVAHAV IWSQHNXXGG GADGSPSYPF YPSTEHFCKP AQGKSDFIDC DATA SEQUENCE VNLDGWTXDF ICARRSGQTG HGIDGYNSRR GVGPIETYKG WGLDLGHREV DATA SEQUENCE XHTEAIHFDK GLELNGFGWV ANIWEAQXVH EFGKDLICDA XKXWVTGTKE DATA SEQUENCE RWPDTHFVTF GEFGELWRKQ YKSNDDWNYR FVERGSGLGD SYNNLEIKWF DATA SEQUENCE XNKEFRLALL RDWHTKNSPA YVIDFTRYDL QAHEPADPSP EKPAKDWSLI DATA SEQUENCE NKINQKALRP QDKPVLIDKL EKEDQDLIRK YYPELL 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 41 E HA 0.000 nan 4.350 nan 0.000 0.291 41 E C 0.000 176.565 176.600 -0.058 0.000 1.382 41 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 41 E CB 0.000 29.721 29.700 0.035 0.000 0.812 42 P HA 0.462 nan 4.420 nan 0.000 0.281 42 P C 0.468 177.730 177.300 -0.063 0.000 1.264 42 P CA -0.556 62.418 63.100 -0.210 0.000 0.824 42 P CB 1.155 32.561 31.700 -0.490 0.000 1.092 43 L N -0.386 120.819 121.223 -0.030 0.000 2.554 43 L HA 0.146 4.485 4.340 -0.002 0.000 0.225 43 L C 1.057 177.915 176.870 -0.021 0.000 1.104 43 L CA 0.626 55.454 54.840 -0.021 0.000 0.866 43 L CB -0.094 41.956 42.059 -0.014 0.000 1.047 43 L HN 0.576 nan 8.230 nan 0.000 0.468 44 T N -4.421 110.140 114.554 0.012 0.000 2.916 44 T HA 0.299 4.648 4.350 -0.002 0.000 0.305 44 T C 0.584 175.355 174.700 0.119 0.000 1.119 44 T CA -0.615 61.494 62.100 0.015 0.000 1.008 44 T CB 2.253 71.125 68.868 0.007 0.000 1.129 44 T HN -0.020 nan 8.240 nan 0.000 0.480 45 I N 0.577 121.169 120.570 0.037 0.000 2.439 45 I HA 0.077 4.245 4.170 -0.002 0.000 0.251 45 I C 1.143 177.446 176.117 0.309 0.000 1.139 45 I CA 0.648 62.022 61.300 0.123 0.000 1.438 45 I CB -0.049 37.791 38.000 -0.268 0.000 1.085 45 I HN 0.874 nan 8.210 nan 0.000 0.427 46 E N 0.571 120.885 120.200 0.190 0.000 2.417 46 E HA 0.116 4.465 4.350 -0.002 0.000 0.261 46 E C 0.956 177.700 176.600 0.240 0.000 1.000 46 E CA 0.820 57.357 56.400 0.230 0.000 0.919 46 E CB 0.183 29.954 29.700 0.119 0.000 0.955 46 E HN 0.509 nan 8.360 nan 0.000 0.455 47 G N 3.741 112.710 108.800 0.282 0.000 2.179 47 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.260 47 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.260 47 G C -0.007 174.996 174.900 0.173 0.000 0.977 47 G CA 0.133 45.356 45.100 0.205 0.000 0.641 47 G HN 0.588 nan 8.290 nan 0.000 0.533 48 N N -0.211 118.628 118.700 0.233 0.000 2.432 48 N HA 0.657 5.395 4.740 -0.002 0.000 0.292 48 N C -0.036 175.444 175.510 -0.051 0.000 1.193 48 N CA -0.530 52.535 53.050 0.025 0.000 0.878 48 N CB 1.080 39.527 38.487 -0.068 0.000 1.252 48 N HN 0.306 nan 8.380 nan 0.000 0.520 49 R N 0.662 120.897 120.500 -0.442 0.000 2.445 49 R HA 0.525 4.864 4.340 -0.002 0.000 0.308 49 R C -0.987 174.847 176.300 -0.777 0.000 0.961 49 R CA -0.467 55.286 56.100 -0.579 0.000 0.862 49 R CB 1.121 30.767 30.300 -1.091 0.000 1.144 49 R HN 0.393 nan 8.270 nan 0.000 0.447 50 F N 1.038 120.960 119.950 -0.045 0.000 2.556 50 F HA 0.449 4.975 4.527 -0.002 0.000 0.314 50 F C -0.301 175.445 175.800 -0.090 0.000 1.106 50 F CA -1.037 56.932 58.000 -0.052 0.000 0.911 50 F CB 2.060 41.041 39.000 -0.032 0.000 1.190 50 F HN 0.043 nan 8.300 nan 0.000 0.448 51 V N 1.506 121.308 119.914 -0.186 0.000 2.448 51 V HA 0.533 4.651 4.120 -0.002 0.000 0.295 51 V C -0.490 175.481 176.094 -0.205 0.000 1.025 51 V CA -0.811 61.288 62.300 -0.336 0.000 0.859 51 V CB 2.022 33.322 31.823 -0.870 0.000 0.988 51 V HN 0.816 nan 8.190 nan 0.000 0.431 52 T N 3.337 117.749 114.554 -0.237 0.000 2.788 52 T HA 0.706 5.055 4.350 -0.002 0.000 0.296 52 T C -0.860 173.695 174.700 -0.243 0.000 1.009 52 T CA -0.539 61.347 62.100 -0.357 0.000 0.949 52 T CB 1.205 69.556 68.868 -0.862 0.000 0.946 52 T HN 0.375 nan 8.240 nan 0.000 0.453 53 L N 3.627 124.891 121.223 0.068 0.000 2.317 53 L HA 0.787 5.126 4.340 -0.002 0.000 0.281 53 L C -0.522 176.456 176.870 0.180 0.000 1.024 53 L CA -0.679 54.277 54.840 0.193 0.000 0.810 53 L CB 1.416 43.550 42.059 0.126 0.000 1.240 53 L HN 1.038 nan 8.230 nan 0.000 0.427 54 C N 6.215 125.633 119.300 0.196 0.000 2.379 54 C HA 0.700 5.159 4.460 -0.002 0.000 0.323 54 C C 0.102 175.052 174.990 -0.067 0.000 1.262 54 C CA -0.825 58.190 59.018 -0.005 0.000 1.581 54 C CB -0.226 27.446 27.740 -0.113 0.000 2.221 54 C HN 0.856 nan 8.230 nan 0.000 0.497 58 R N 1.767 122.086 120.500 -0.301 0.000 2.766 58 R HA 0.748 5.086 4.340 -0.002 0.000 0.270 58 R C -0.135 175.891 176.300 -0.456 0.000 1.035 58 R CA -0.169 55.754 56.100 -0.295 0.000 0.911 58 R CB 2.030 32.224 30.300 -0.177 0.000 1.243 58 R HN 0.545 nan 8.270 nan 0.000 0.460 59 T N -3.102 111.271 114.554 -0.302 0.000 2.990 59 T HA 0.145 4.494 4.350 -0.002 0.000 0.249 59 T C 0.497 175.112 174.700 -0.142 0.000 1.039 59 T CA 0.924 62.890 62.100 -0.223 0.000 1.036 59 T CB 0.049 68.743 68.868 -0.290 0.000 0.994 59 T HN 0.827 nan 8.240 nan 0.000 0.489 60 T N -1.858 112.610 114.554 -0.143 0.000 2.843 60 T HA 0.580 4.929 4.350 -0.002 0.000 0.302 60 T C -2.736 171.875 174.700 -0.148 0.000 1.232 60 T CA -1.411 60.592 62.100 -0.161 0.000 1.009 60 T CB 1.667 70.472 68.868 -0.105 0.000 1.254 60 T HN -0.323 nan 8.240 nan 0.000 0.504 61 P HA 0.125 nan 4.420 nan 0.000 0.217 61 P C -0.151 177.266 177.300 0.196 0.000 1.151 61 P CA 0.833 63.782 63.100 -0.251 0.000 0.828 61 P CB 0.136 31.287 31.700 -0.915 0.000 0.788 62 W N 0.959 122.327 121.300 0.113 0.000 1.380 62 W HA 0.240 4.899 4.660 -0.002 0.000 0.298 62 W C -0.456 176.125 176.519 0.103 0.000 0.837 62 W CA -0.951 56.527 57.345 0.221 0.000 2.343 62 W CB -0.644 29.024 29.460 0.347 0.000 2.070 62 W HN 0.081 nan 8.180 nan 0.000 0.500 63 E N -0.313 120.011 120.200 0.206 0.000 1.936 63 E HA 0.252 4.601 4.350 -0.002 0.000 0.267 63 E C 0.918 177.564 176.600 0.076 0.000 1.076 63 E CA -0.156 56.303 56.400 0.099 0.000 0.870 63 E CB 0.995 30.713 29.700 0.031 0.000 1.093 63 E HN 0.070 nan 8.360 nan 0.000 0.411 64 V N 0.473 120.440 119.914 0.087 0.000 3.041 64 V HA 0.016 4.135 4.120 -0.002 0.000 0.260 64 V C 0.812 176.953 176.094 0.079 0.000 1.105 64 V CA 0.845 63.187 62.300 0.071 0.000 1.125 64 V CB -0.033 31.850 31.823 0.101 0.000 0.730 64 V HN 0.485 nan 8.190 nan 0.000 0.479 65 S N -1.327 114.419 115.700 0.076 0.000 2.819 65 S HA 0.485 4.954 4.470 -0.002 0.000 0.299 65 S C 0.742 175.377 174.600 0.058 0.000 1.192 65 S CA -0.528 57.723 58.200 0.085 0.000 0.847 65 S CB 1.734 64.978 63.200 0.073 0.000 1.224 65 S HN 0.261 nan 8.310 nan 0.000 0.537 66 R N 0.735 121.262 120.500 0.044 0.000 2.073 66 R HA -0.030 4.309 4.340 -0.002 0.000 0.234 66 R C 0.912 177.218 176.300 0.010 0.000 1.134 66 R CA 1.970 58.081 56.100 0.018 0.000 0.952 66 R CB -0.315 29.989 30.300 0.007 0.000 0.850 66 R HN 0.733 nan 8.270 nan 0.000 0.433 67 D N -0.560 119.850 120.400 0.016 0.000 2.369 67 D HA 0.000 4.639 4.640 -0.002 0.000 0.211 67 D C -0.080 176.230 176.300 0.017 0.000 1.077 67 D CA 0.115 54.123 54.000 0.013 0.000 0.842 67 D CB 0.433 41.242 40.800 0.014 0.000 0.947 67 D HN -0.073 nan 8.370 nan 0.000 0.509 68 V N 1.262 121.190 119.914 0.022 0.000 2.259 68 V HA 0.239 4.358 4.120 -0.002 0.000 0.267 68 V C -0.114 175.986 176.094 0.010 0.000 1.051 68 V CA -0.701 61.607 62.300 0.014 0.000 0.830 68 V CB 0.625 32.462 31.823 0.024 0.000 1.080 68 V HN -0.046 nan 8.190 nan 0.000 0.467 69 K N 4.555 124.962 120.400 0.013 0.000 2.414 69 K HA 0.478 4.797 4.320 -0.002 0.000 0.251 69 K C 0.523 177.156 176.600 0.056 0.000 1.037 69 K CA -0.389 55.922 56.287 0.039 0.000 0.980 69 K CB 1.525 34.035 32.500 0.017 0.000 1.280 69 K HN 0.495 nan 8.250 nan 0.000 0.451 70 L N 1.202 122.499 121.223 0.124 0.000 2.478 70 L HA 0.016 4.355 4.340 -0.002 0.000 0.223 70 L C 0.927 177.956 176.870 0.265 0.000 1.140 70 L CA 0.597 55.528 54.840 0.151 0.000 0.842 70 L CB -0.230 41.887 42.059 0.097 0.000 0.953 70 L HN 0.588 nan 8.230 nan 0.000 0.452 71 H N 0.858 119.964 119.070 0.059 0.000 2.529 71 H HA 0.259 4.814 4.556 -0.002 0.000 0.348 71 H C -1.981 173.233 175.328 -0.191 0.000 1.079 71 H CA -1.923 53.987 56.048 -0.231 0.000 1.198 71 H CB 2.602 31.923 29.762 -0.735 0.000 1.521 71 H HN -0.214 nan 8.280 nan 0.000 0.514 72 P HA 0.012 nan 4.420 nan 0.000 0.245 72 P C 0.495 177.789 177.300 -0.010 0.000 1.206 72 P CA 0.087 63.153 63.100 -0.056 0.000 0.781 72 P CB 0.583 32.211 31.700 -0.119 0.000 0.994 73 R N 1.945 122.504 120.500 0.098 0.000 2.449 73 R HA 0.042 4.380 4.340 -0.002 0.000 0.296 73 R C -0.374 175.789 176.300 -0.229 0.000 1.047 73 R CA -0.077 55.956 56.100 -0.111 0.000 1.018 73 R CB -0.114 30.026 30.300 -0.268 0.000 0.962 73 R HN -0.127 nan 8.270 nan 0.000 0.428 74 D N 4.032 124.310 120.400 -0.205 0.000 2.336 74 D HA 0.017 4.656 4.640 -0.002 0.000 0.249 74 D C -0.288 175.805 176.300 -0.346 0.000 1.213 74 D CA 0.150 54.039 54.000 -0.186 0.000 0.870 74 D CB 0.932 41.686 40.800 -0.078 0.000 1.076 74 D HN 0.593 nan 8.370 nan 0.000 0.483 75 E N 2.712 122.697 120.200 -0.359 0.000 2.499 75 E HA 0.006 4.355 4.350 -0.002 0.000 0.199 75 E C 1.617 178.261 176.600 0.074 0.000 1.016 75 E CA -0.201 55.916 56.400 -0.472 0.000 0.933 75 E CB 0.973 30.442 29.700 -0.384 0.000 1.050 75 E HN 0.324 nan 8.360 nan 0.000 0.462 76 V N 1.735 121.715 119.914 0.110 0.000 2.278 76 V HA -0.295 3.824 4.120 -0.002 0.000 0.251 76 V C 1.216 177.399 176.094 0.148 0.000 1.062 76 V CA 2.354 64.790 62.300 0.228 0.000 1.038 76 V CB 0.001 31.934 31.823 0.184 0.000 0.646 76 V HN 0.251 nan 8.190 nan 0.000 0.447 77 D N -1.520 118.965 120.400 0.141 0.000 2.363 77 D HA -0.079 4.560 4.640 -0.002 0.000 0.220 77 D C 1.435 177.665 176.300 -0.117 0.000 0.994 77 D CA 0.636 54.666 54.000 0.051 0.000 0.890 77 D CB -0.208 40.632 40.800 0.067 0.000 0.906 77 D HN 0.725 nan 8.370 nan 0.000 0.530 78 W N 0.320 121.352 121.300 -0.446 0.000 3.256 78 W HA 0.113 4.773 4.660 0.001 0.000 0.269 78 W C 0.139 176.354 176.519 -0.507 0.000 1.310 78 W CA -0.268 56.677 57.345 -0.666 0.000 1.673 78 W CB -0.599 28.591 29.460 -0.449 0.000 1.115 78 W HN -0.009 nan 8.180 nan 0.000 0.686 79 H N -0.687 118.366 119.070 -0.028 0.000 2.638 79 H HA 0.469 5.024 4.556 -0.002 0.000 0.317 79 H C 0.279 175.491 175.328 -0.193 0.000 1.006 79 H CA -0.380 55.606 56.048 -0.104 0.000 1.222 79 H CB 1.097 30.749 29.762 -0.184 0.000 1.419 79 H HN -0.244 nan 8.280 nan 0.000 0.489 80 T N 0.145 114.662 114.554 -0.061 0.000 2.906 80 T HA 0.199 4.548 4.350 -0.002 0.000 0.295 80 T C 0.812 175.463 174.700 -0.082 0.000 1.061 80 T CA -1.014 61.037 62.100 -0.082 0.000 1.000 80 T CB 1.577 70.408 68.868 -0.060 0.000 1.103 80 T HN 0.333 nan 8.240 nan 0.000 0.486 81 L N 1.154 122.315 121.223 -0.102 0.000 2.012 81 L HA 0.043 4.382 4.340 -0.002 0.000 0.210 81 L C 2.520 179.280 176.870 -0.183 0.000 1.073 81 L CA 2.306 57.057 54.840 -0.148 0.000 0.748 81 L CB -1.019 40.963 42.059 -0.127 0.000 0.891 81 L HN 0.944 nan 8.230 nan 0.000 0.431 82 E N -0.185 119.943 120.200 -0.120 0.000 2.085 82 E HA -0.144 4.205 4.350 -0.002 0.000 0.194 82 E C 2.112 178.666 176.600 -0.077 0.000 0.994 82 E CA 1.641 57.981 56.400 -0.100 0.000 0.801 82 E CB -0.937 28.727 29.700 -0.060 0.000 0.743 82 E HN 0.538 nan 8.360 nan 0.000 0.453 83 G N 0.143 108.914 108.800 -0.049 0.000 2.402 83 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.216 83 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.216 83 G C 1.701 176.614 174.900 0.021 0.000 1.162 83 G CA 1.523 46.619 45.100 -0.007 0.000 0.777 83 G HN 0.345 nan 8.290 nan 0.000 0.539 84 V N -0.689 119.229 119.914 0.006 0.000 2.379 84 V HA 0.024 4.142 4.120 -0.002 0.000 0.245 84 V C 2.535 178.681 176.094 0.087 0.000 1.044 84 V CA 1.980 64.348 62.300 0.114 0.000 1.036 84 V CB -0.690 31.218 31.823 0.142 0.000 0.664 84 V HN 0.334 nan 8.190 nan 0.000 0.453 85 R N 1.123 121.494 120.500 -0.216 0.000 2.081 85 R HA -0.089 4.250 4.340 -0.002 0.000 0.235 85 R C 2.319 178.628 176.300 0.016 0.000 1.131 85 R CA 1.815 57.758 56.100 -0.263 0.000 0.960 85 R CB -0.680 29.337 30.300 -0.471 0.000 0.856 85 R HN 0.575 nan 8.270 nan 0.000 0.436 86 A N 0.954 123.775 122.820 0.001 0.000 1.902 86 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 86 A C 2.027 179.650 177.584 0.065 0.000 1.181 86 A CA 1.180 53.236 52.037 0.033 0.000 0.623 86 A CB -0.562 18.450 19.000 0.019 0.000 0.818 86 A HN 0.379 nan 8.150 nan 0.000 0.443 87 L N -0.531 120.746 121.223 0.091 0.000 2.056 87 L HA -0.078 4.261 4.340 -0.002 0.000 0.207 87 L C 2.412 179.328 176.870 0.077 0.000 1.078 87 L CA 2.216 57.108 54.840 0.087 0.000 0.749 87 L CB -0.562 41.568 42.059 0.118 0.000 0.901 87 L HN 0.388 nan 8.230 nan 0.000 0.433 88 R N 0.179 120.781 120.500 0.171 0.000 2.081 88 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 88 R C 2.112 178.493 176.300 0.134 0.000 1.131 88 R CA 1.789 57.994 56.100 0.176 0.000 0.960 88 R CB -0.410 30.158 30.300 0.448 0.000 0.856 88 R HN 0.530 nan 8.270 nan 0.000 0.436 89 E N -0.457 119.822 120.200 0.132 0.000 2.110 89 E HA -0.145 4.203 4.350 -0.002 0.000 0.193 89 E C 1.903 178.515 176.600 0.019 0.000 0.988 89 E CA 1.156 57.605 56.400 0.081 0.000 0.804 89 E CB -0.185 29.566 29.700 0.085 0.000 0.745 89 E HN 0.468 nan 8.360 nan 0.000 0.458 90 A N 1.197 124.026 122.820 0.016 0.000 1.877 90 A HA -0.205 4.114 4.320 -0.002 0.000 0.216 90 A C 1.995 179.530 177.584 -0.083 0.000 1.186 90 A CA 1.214 53.232 52.037 -0.031 0.000 0.620 90 A CB -0.809 18.179 19.000 -0.019 0.000 0.822 90 A HN 0.369 nan 8.150 nan 0.000 0.443 91 F N 1.111 120.922 119.950 -0.232 0.000 2.161 91 F HA -0.090 4.435 4.527 -0.003 0.000 0.300 91 F C 2.291 177.870 175.800 -0.367 0.000 1.089 91 F CA 1.314 59.110 58.000 -0.340 0.000 1.282 91 F CB -0.223 38.571 39.000 -0.343 0.000 1.010 91 F HN 0.220 nan 8.300 nan 0.000 0.485 92 A N -0.509 122.159 122.820 -0.253 0.000 2.168 92 A HA 0.034 4.353 4.320 -0.002 0.000 0.215 92 A C 1.134 178.528 177.584 -0.316 0.000 1.152 92 A CA 0.809 52.648 52.037 -0.330 0.000 0.716 92 A CB -1.332 17.584 19.000 -0.140 0.000 0.794 92 A HN 0.279 nan 8.150 nan 0.000 0.465 93 T N 2.141 116.527 114.554 -0.280 0.000 2.831 93 T HA 0.145 4.494 4.350 -0.002 0.000 0.291 93 T C 0.445 174.975 174.700 -0.284 0.000 0.981 93 T CA 0.532 62.499 62.100 -0.222 0.000 1.174 93 T CB -0.080 68.681 68.868 -0.178 0.000 0.929 93 T HN 0.539 nan 8.240 nan 0.000 0.532 94 N N 1.891 120.465 118.700 -0.210 0.000 2.714 94 N HA -0.183 4.556 4.740 -0.002 0.000 0.250 94 N C -0.221 175.118 175.510 -0.285 0.000 1.117 94 N CA 0.978 53.905 53.050 -0.205 0.000 0.719 94 N CB -1.112 37.267 38.487 -0.181 0.000 1.081 94 N HN 0.709 nan 8.380 nan 0.000 0.557 95 N N -1.094 117.404 118.700 -0.337 0.000 2.636 95 N HA 0.223 4.962 4.740 -0.002 0.000 0.287 95 N C -2.024 173.302 175.510 -0.306 0.000 1.817 95 N CA -1.071 51.705 53.050 -0.456 0.000 0.842 95 N CB 0.796 38.743 38.487 -0.900 0.000 1.353 95 N HN -0.066 nan 8.380 nan 0.000 0.500 96 P HA -0.018 nan 4.420 nan 0.000 0.221 96 P C 0.133 177.444 177.300 0.018 0.000 1.150 96 P CA 1.027 64.100 63.100 -0.045 0.000 0.800 96 P CB 0.314 32.006 31.700 -0.013 0.000 0.787 97 N N -0.427 118.273 118.700 0.001 0.000 2.398 97 N HA 0.097 4.836 4.740 -0.002 0.000 0.188 97 N C 1.057 176.626 175.510 0.098 0.000 1.122 97 N CA -0.179 52.914 53.050 0.072 0.000 0.866 97 N CB -0.058 38.480 38.487 0.084 0.000 0.970 97 N HN 0.111 nan 8.380 nan 0.000 0.462 98 G N 0.875 109.674 108.800 -0.002 0.000 2.442 98 G HA2 0.348 4.307 3.960 -0.002 0.000 0.249 98 G HA3 0.348 4.307 3.960 -0.002 0.000 0.249 98 G C -0.288 174.786 174.900 0.290 0.000 1.263 98 G CA -0.378 44.762 45.100 0.066 0.000 0.846 98 G HN 0.223 nan 8.290 nan 0.000 0.555 99 R N 0.593 121.330 120.500 0.393 0.000 2.808 99 R HA 0.718 5.057 4.340 -0.002 0.000 0.272 99 R C -1.129 175.266 176.300 0.158 0.000 0.995 99 R CA -0.942 55.320 56.100 0.270 0.000 0.917 99 R CB 1.768 32.202 30.300 0.224 0.000 1.217 99 R HN 0.509 nan 8.270 nan 0.000 0.471 100 L N -2.647 118.506 121.223 -0.117 0.000 2.397 100 L HA 0.693 5.032 4.340 -0.002 0.000 0.251 100 L C -0.675 176.077 176.870 -0.195 0.000 1.064 100 L CA -0.698 53.968 54.840 -0.289 0.000 0.859 100 L CB 1.737 43.284 42.059 -0.853 0.000 1.468 100 L HN 0.478 nan 8.230 nan 0.000 0.411 101 T N 0.353 114.831 114.554 -0.128 0.000 2.749 101 T HA 0.453 4.802 4.350 -0.002 0.000 0.287 101 T C -1.161 173.468 174.700 -0.118 0.000 0.970 101 T CA 0.365 62.466 62.100 0.002 0.000 0.980 101 T CB 0.156 69.115 68.868 0.150 0.000 0.924 101 T HN 0.470 nan 8.240 nan 0.000 0.456 102 W N 2.131 123.492 121.300 0.102 0.000 2.335 102 W HA 0.550 5.208 4.660 -0.004 0.000 0.306 102 W C 0.748 177.369 176.519 0.170 0.000 1.216 102 W CA -0.662 56.740 57.345 0.096 0.000 1.237 102 W CB 0.956 30.525 29.460 0.181 0.000 1.243 102 W HN 0.783 nan 8.180 nan 0.000 0.493 103 G N 3.169 112.151 108.800 0.303 0.000 2.478 103 G HA2 0.683 4.642 3.960 -0.002 0.000 0.317 103 G HA3 0.683 4.642 3.960 -0.002 0.000 0.317 103 G C -1.813 173.202 174.900 0.192 0.000 1.259 103 G CA -0.574 44.734 45.100 0.347 0.000 0.933 103 G HN 0.274 nan 8.290 nan 0.000 0.478 104 F N 1.351 121.436 119.950 0.224 0.000 2.469 104 F HA 0.491 5.016 4.527 -0.002 0.000 0.332 104 F C 1.309 177.193 175.800 0.140 0.000 1.103 104 F CA -0.654 57.434 58.000 0.147 0.000 0.979 104 F CB 2.296 41.385 39.000 0.147 0.000 1.137 104 F HN 0.587 nan 8.300 nan 0.000 0.463 108 A N 1.435 124.148 122.820 -0.179 0.000 1.968 108 A HA 0.144 4.463 4.320 -0.002 0.000 0.217 108 A C 2.102 179.701 177.584 0.025 0.000 1.169 108 A CA 0.881 52.788 52.037 -0.217 0.000 0.638 108 A CB -0.535 18.464 19.000 -0.001 0.000 0.812 108 A HN 0.193 nan 8.150 nan 0.000 0.446 109 L N -0.907 120.351 121.223 0.059 0.000 2.093 109 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 109 L C 2.302 179.120 176.870 -0.087 0.000 1.085 109 L CA 1.496 56.295 54.840 -0.068 0.000 0.755 109 L CB -0.323 41.692 42.059 -0.072 0.000 0.904 109 L HN 0.465 nan 8.230 nan 0.000 0.435 110 E N -1.344 118.809 120.200 -0.078 0.000 2.452 110 E HA -0.029 4.320 4.350 -0.002 0.000 0.197 110 E C 0.336 176.895 176.600 -0.070 0.000 1.022 110 E CA -0.280 56.077 56.400 -0.072 0.000 0.890 110 E CB 0.350 30.011 29.700 -0.064 0.000 0.918 110 E HN 0.300 nan 8.360 nan 0.000 0.496 111 D N 0.354 120.687 120.400 -0.110 0.000 2.417 111 D HA -0.015 4.624 4.640 -0.002 0.000 0.250 111 D C 0.790 177.098 176.300 0.015 0.000 1.166 111 D CA 0.193 54.137 54.000 -0.094 0.000 0.881 111 D CB 1.385 42.021 40.800 -0.274 0.000 1.164 111 D HN 0.163 nan 8.370 nan 0.000 0.467 112 G N 4.043 112.857 108.800 0.024 0.000 2.985 112 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.209 112 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.209 112 G C 0.878 175.817 174.900 0.066 0.000 1.165 112 G CA -0.194 44.929 45.100 0.038 0.000 0.776 112 G HN 0.403 nan 8.290 nan 0.000 0.541 113 R N 0.088 120.654 120.500 0.109 0.000 2.694 113 R HA 0.218 4.557 4.340 -0.002 0.000 0.268 113 R C 1.530 177.891 176.300 0.102 0.000 1.061 113 R CA -0.153 56.014 56.100 0.113 0.000 1.133 113 R CB 0.860 31.247 30.300 0.144 0.000 1.020 113 R HN 0.105 nan 8.270 nan 0.000 0.475 114 K N 2.127 122.558 120.400 0.052 0.000 2.063 114 K HA -0.236 4.083 4.320 -0.002 0.000 0.208 114 K C 1.557 178.158 176.600 0.001 0.000 1.048 114 K CA 2.018 58.320 56.287 0.025 0.000 0.928 114 K CB -0.043 32.462 32.500 0.009 0.000 0.713 114 K HN 0.652 nan 8.250 nan 0.000 0.442 115 N N 0.055 118.727 118.700 -0.046 0.000 2.084 115 N HA -0.237 4.501 4.740 -0.002 0.000 0.190 115 N C 1.650 177.052 175.510 -0.181 0.000 1.030 115 N CA 1.730 54.688 53.050 -0.154 0.000 0.849 115 N CB -0.958 37.369 38.487 -0.267 0.000 1.012 115 N HN 0.292 nan 8.380 nan 0.000 0.423 116 Y N 1.121 121.445 120.300 0.040 0.000 2.242 116 Y HA 0.104 4.654 4.550 -0.000 0.000 0.291 116 Y C 2.792 178.722 175.900 0.050 0.000 1.137 116 Y CA 0.831 58.964 58.100 0.055 0.000 1.181 116 Y CB -0.222 38.261 38.460 0.038 0.000 0.989 116 Y HN 0.030 nan 8.280 nan 0.000 0.527 117 R N 0.227 120.815 120.500 0.147 0.000 2.073 117 R HA -0.182 4.157 4.340 -0.002 0.000 0.234 117 R C 2.061 178.393 176.300 0.053 0.000 1.134 117 R CA 1.852 57.998 56.100 0.077 0.000 0.952 117 R CB -0.349 29.980 30.300 0.048 0.000 0.850 117 R HN 0.460 nan 8.270 nan 0.000 0.433 118 E N 0.440 120.661 120.200 0.035 0.000 2.077 118 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 118 E C 2.043 178.672 176.600 0.048 0.000 0.989 118 E CA 1.134 57.548 56.400 0.023 0.000 0.800 118 E CB -0.117 29.578 29.700 -0.009 0.000 0.746 118 E HN 0.332 nan 8.360 nan 0.000 0.452 119 I N 0.765 121.367 120.570 0.054 0.000 2.179 119 I HA -0.273 3.895 4.170 -0.002 0.000 0.242 119 I C 2.523 178.725 176.117 0.143 0.000 1.088 119 I CA 1.100 62.457 61.300 0.095 0.000 1.357 119 I CB -0.191 37.873 38.000 0.108 0.000 1.051 119 I HN 0.025 nan 8.210 nan 0.000 0.409 120 R N 0.581 121.171 120.500 0.151 0.000 2.091 120 R HA -0.183 4.156 4.340 -0.002 0.000 0.238 120 R C 1.920 178.199 176.300 -0.034 0.000 1.136 120 R CA 1.725 57.846 56.100 0.035 0.000 0.959 120 R CB -0.447 29.814 30.300 -0.065 0.000 0.856 120 R HN 0.362 nan 8.270 nan 0.000 0.437 121 D N -0.191 120.208 120.400 -0.002 0.000 2.117 121 D HA -0.195 4.444 4.640 -0.002 0.000 0.197 121 D C 1.633 177.925 176.300 -0.013 0.000 0.987 121 D CA 1.141 55.132 54.000 -0.015 0.000 0.829 121 D CB -0.341 40.465 40.800 0.010 0.000 0.961 121 D HN 0.227 nan 8.370 nan 0.000 0.460 122 Y N 1.375 121.617 120.300 -0.097 0.000 2.200 122 Y HA -0.175 4.375 4.550 -0.001 0.000 0.290 122 Y C 2.151 177.933 175.900 -0.198 0.000 1.137 122 Y CA 0.987 59.019 58.100 -0.115 0.000 1.163 122 Y CB -0.334 38.060 38.460 -0.111 0.000 0.988 122 Y HN -0.210 nan 8.280 nan 0.000 0.518 123 V N -0.794 118.895 119.914 -0.375 0.000 2.407 123 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 123 V C 2.351 178.210 176.094 -0.391 0.000 1.055 123 V CA 1.669 63.577 62.300 -0.654 0.000 1.049 123 V CB -0.733 30.754 31.823 -0.560 0.000 0.662 123 V HN 0.357 nan 8.190 nan 0.000 0.455 124 V N -0.138 119.621 119.914 -0.258 0.000 2.343 124 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 124 V C 2.380 178.358 176.094 -0.194 0.000 1.051 124 V CA 2.102 64.277 62.300 -0.209 0.000 1.036 124 V CB -0.666 31.060 31.823 -0.162 0.000 0.654 124 V HN 0.617 nan 8.190 nan 0.000 0.451 125 E N -0.784 119.293 120.200 -0.206 0.000 2.085 125 E HA -0.250 4.098 4.350 -0.002 0.000 0.194 125 E C 2.249 178.721 176.600 -0.214 0.000 0.994 125 E CA 1.820 58.105 56.400 -0.193 0.000 0.801 125 E CB -0.322 29.274 29.700 -0.174 0.000 0.743 125 E HN 0.612 nan 8.360 nan 0.000 0.453 126 C N 0.815 119.959 119.300 -0.259 0.000 2.440 126 C HA -0.081 4.378 4.460 -0.002 0.000 0.278 126 C C 2.653 177.711 174.990 0.113 0.000 1.295 126 C CA 0.318 59.345 59.018 0.014 0.000 1.738 126 C CB -0.587 27.218 27.740 0.108 0.000 1.987 126 C HN 0.476 nan 8.230 nan 0.000 0.492 127 Q N 1.669 121.469 119.800 0.000 0.000 2.061 127 Q HA -0.200 4.139 4.340 -0.002 0.000 0.204 127 Q C 2.069 178.053 176.000 -0.026 0.000 0.984 127 Q CA 1.811 57.606 55.803 -0.013 0.000 0.846 127 Q CB -0.234 28.388 28.738 -0.193 0.000 0.902 127 Q HN 0.642 nan 8.270 nan 0.000 0.421 128 K N 0.144 120.496 120.400 -0.080 0.000 2.057 128 K HA -0.120 4.199 4.320 -0.002 0.000 0.206 128 K C 2.270 178.812 176.600 -0.097 0.000 1.050 128 K CA 1.285 57.526 56.287 -0.077 0.000 0.935 128 K CB -0.075 32.370 32.500 -0.092 0.000 0.715 128 K HN 0.084 nan 8.250 nan 0.000 0.439 129 K N -0.095 120.192 120.400 -0.187 0.000 2.076 129 K HA -0.095 4.224 4.320 -0.002 0.000 0.204 129 K C 1.198 177.589 176.600 -0.349 0.000 1.051 129 K CA 1.267 57.335 56.287 -0.365 0.000 0.949 129 K CB 0.163 32.249 32.500 -0.691 0.000 0.726 129 K HN 0.093 nan 8.250 nan 0.000 0.443 130 Y N -1.085 119.245 120.300 0.049 0.000 2.444 130 Y HA 0.303 4.851 4.550 -0.003 0.000 0.252 130 Y C 1.118 177.075 175.900 0.095 0.000 1.091 130 Y CA 0.120 58.270 58.100 0.083 0.000 1.276 130 Y CB 1.141 39.673 38.460 0.121 0.000 1.170 130 Y HN 0.287 nan 8.280 nan 0.000 0.517 131 G N 0.855 109.778 108.800 0.205 0.000 2.160 131 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.244 131 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.244 131 G C -0.445 174.584 174.900 0.216 0.000 1.022 131 G CA 0.113 45.321 45.100 0.180 0.000 0.741 131 G HN 0.216 nan 8.290 nan 0.000 0.508 132 D N 0.272 120.829 120.400 0.261 0.000 2.400 132 D HA 0.338 4.977 4.640 -0.002 0.000 0.238 132 D C 0.798 177.252 176.300 0.258 0.000 1.157 132 D CA 0.346 54.502 54.000 0.260 0.000 0.889 132 D CB 0.781 41.823 40.800 0.404 0.000 1.199 132 D HN 0.605 nan 8.370 nan 0.000 0.436 133 E N 0.118 120.478 120.200 0.267 0.000 2.283 133 E HA 0.405 4.753 4.350 -0.002 0.000 0.271 133 E C -1.318 175.511 176.600 0.381 0.000 1.031 133 E CA -0.718 55.878 56.400 0.327 0.000 0.868 133 E CB 0.981 30.847 29.700 0.277 0.000 1.094 133 E HN 0.049 nan 8.360 nan 0.000 0.401 134 V N 3.460 123.607 119.914 0.389 0.000 2.443 134 V HA 0.439 4.558 4.120 -0.002 0.000 0.293 134 V C -0.107 176.224 176.094 0.395 0.000 1.021 134 V CA -0.548 61.980 62.300 0.380 0.000 0.848 134 V CB 1.425 33.334 31.823 0.145 0.000 0.998 134 V HN 0.811 nan 8.190 nan 0.000 0.424 135 T N 2.835 117.623 114.554 0.389 0.000 2.681 135 T HA 0.521 4.869 4.350 -0.002 0.000 0.296 135 T C -1.876 173.050 174.700 0.377 0.000 1.157 135 T CA -0.348 61.940 62.100 0.313 0.000 1.025 135 T CB 1.478 70.470 68.868 0.207 0.000 1.441 135 T HN 0.445 nan 8.240 nan 0.000 0.504 136 Y N 1.822 122.203 120.300 0.136 0.000 2.304 136 Y HA 0.647 5.195 4.550 -0.002 0.000 0.328 136 Y C -1.115 174.842 175.900 0.095 0.000 1.123 136 Y CA -1.458 56.717 58.100 0.124 0.000 1.218 136 Y CB 0.651 39.143 38.460 0.053 0.000 1.207 136 Y HN 0.464 nan 8.280 nan 0.000 0.495 137 F N 9.228 128.979 119.950 -0.332 0.000 2.691 137 F HA 0.447 4.973 4.527 -0.002 0.000 0.371 137 F C -2.436 172.978 175.800 -0.643 0.000 1.159 137 F CA -3.334 54.398 58.000 -0.446 0.000 1.174 137 F CB 1.228 40.059 39.000 -0.282 0.000 1.419 137 F HN 0.339 nan 8.300 nan 0.000 0.514 138 P HA 0.212 nan 4.420 nan 0.000 0.225 138 P C 0.808 178.007 177.300 -0.169 0.000 1.768 138 P CA 0.570 63.358 63.100 -0.519 0.000 0.943 138 P CB -0.108 31.228 31.700 -0.606 0.000 1.936 139 G N 0.736 109.469 108.800 -0.112 0.000 2.198 139 G HA2 -0.338 3.620 3.960 -0.002 0.000 0.260 139 G HA3 -0.338 3.620 3.960 -0.002 0.000 0.260 139 G C 0.377 175.255 174.900 -0.036 0.000 1.025 139 G CA 0.307 45.363 45.100 -0.074 0.000 0.769 139 G HN 0.264 nan 8.290 nan 0.000 0.507 140 Y N -4.025 116.200 120.300 -0.124 0.000 2.884 140 Y HA -0.327 4.221 4.550 -0.002 0.000 0.483 140 Y C 1.459 177.020 175.900 -0.565 0.000 1.209 140 Y CA 2.407 60.203 58.100 -0.507 0.000 2.681 140 Y CB -1.732 36.022 38.460 -1.177 0.000 0.894 140 Y HN 0.592 nan 8.280 nan 0.000 0.529 141 F N 1.193 121.283 119.950 0.233 0.000 2.855 141 F HA 0.374 4.900 4.527 -0.002 0.000 0.317 141 F C -1.421 174.458 175.800 0.130 0.000 1.169 141 F CA -1.875 56.256 58.000 0.219 0.000 1.299 141 F CB -0.299 38.813 39.000 0.186 0.000 0.962 141 F HN -0.049 nan 8.300 nan 0.000 0.506 142 P HA -0.110 nan 4.420 nan 0.000 0.216 142 P C 0.930 178.247 177.300 0.027 0.000 1.153 142 P CA 1.108 64.254 63.100 0.077 0.000 0.848 142 P CB 0.239 31.922 31.700 -0.028 0.000 0.787 146 L N 2.317 123.640 121.223 0.167 0.000 2.381 146 L HA 0.619 4.958 4.340 -0.002 0.000 0.268 146 L C -2.629 174.284 176.870 0.073 0.000 0.997 146 L CA -2.104 52.802 54.840 0.109 0.000 0.818 146 L CB 2.043 44.155 42.059 0.088 0.000 1.310 146 L HN -0.331 nan 8.230 nan 0.000 0.416 147 P HA 0.137 nan 4.420 nan 0.000 0.268 147 P C 0.172 177.481 177.300 0.016 0.000 1.208 147 P CA -0.182 62.943 63.100 0.041 0.000 0.777 147 P CB 0.661 32.377 31.700 0.026 0.000 0.875 148 R N 1.057 121.568 120.500 0.019 0.000 2.096 148 R HA -0.176 4.163 4.340 -0.002 0.000 0.240 148 R C 2.144 178.397 176.300 -0.077 0.000 1.139 148 R CA 1.931 58.021 56.100 -0.017 0.000 0.952 148 R CB -0.691 29.616 30.300 0.013 0.000 0.854 148 R HN 0.469 nan 8.270 nan 0.000 0.436 149 E N 0.164 120.327 120.200 -0.062 0.000 2.153 149 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 149 E C 1.859 178.390 176.600 -0.114 0.000 0.988 149 E CA 1.282 57.622 56.400 -0.100 0.000 0.811 149 E CB -0.244 29.428 29.700 -0.048 0.000 0.746 149 E HN 0.413 nan 8.360 nan 0.000 0.466 150 R N 0.251 120.713 120.500 -0.063 0.000 2.066 150 R HA -0.096 4.243 4.340 -0.002 0.000 0.232 150 R C 2.406 178.671 176.300 -0.059 0.000 1.131 150 R CA 1.461 57.534 56.100 -0.046 0.000 0.955 150 R CB -0.440 29.857 30.300 -0.005 0.000 0.851 150 R HN 0.249 nan 8.270 nan 0.000 0.432 151 V N 2.156 122.033 119.914 -0.062 0.000 2.287 151 V HA -0.303 3.816 4.120 -0.002 0.000 0.248 151 V C 1.864 177.877 176.094 -0.135 0.000 1.053 151 V CA 2.126 64.391 62.300 -0.058 0.000 1.027 151 V CB -0.719 31.063 31.823 -0.068 0.000 0.646 151 V HN 0.438 nan 8.190 nan 0.000 0.447 152 N N 0.178 118.695 118.700 -0.306 0.000 2.084 152 N HA -0.189 4.550 4.740 -0.002 0.000 0.190 152 N C 1.961 177.198 175.510 -0.456 0.000 1.030 152 N CA 1.744 54.379 53.050 -0.693 0.000 0.849 152 N CB -0.523 37.156 38.487 -1.345 0.000 1.012 152 N HN 0.495 nan 8.380 nan 0.000 0.423 153 R N 1.120 121.457 120.500 -0.272 0.000 2.073 153 R HA -0.042 4.297 4.340 -0.002 0.000 0.234 153 R C 0.455 176.711 176.300 -0.074 0.000 1.134 153 R CA 0.990 57.021 56.100 -0.114 0.000 0.952 153 R CB 0.084 30.339 30.300 -0.074 0.000 0.850 153 R HN 0.359 nan 8.270 nan 0.000 0.433 157 E N 2.341 122.479 120.200 -0.103 0.000 2.077 157 E HA -0.057 4.292 4.350 -0.002 0.000 0.193 157 E C 2.199 178.682 176.600 -0.196 0.000 0.989 157 E CA 1.269 57.591 56.400 -0.130 0.000 0.800 157 E CB -0.165 29.456 29.700 -0.130 0.000 0.746 157 E HN 0.510 nan 8.360 nan 0.000 0.452 158 A N 1.085 123.692 122.820 -0.356 0.000 1.902 158 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 158 A C 2.173 179.633 177.584 -0.207 0.000 1.181 158 A CA 1.076 52.855 52.037 -0.430 0.000 0.623 158 A CB -0.588 17.745 19.000 -1.112 0.000 0.818 158 A HN 0.141 nan 8.150 nan 0.000 0.443 159 I N -0.349 120.134 120.570 -0.145 0.000 2.208 159 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 159 I C 2.443 178.534 176.117 -0.044 0.000 1.097 159 I CA 1.286 62.554 61.300 -0.053 0.000 1.363 159 I CB -0.263 37.716 38.000 -0.035 0.000 1.051 159 I HN 0.248 nan 8.210 nan 0.000 0.413 160 E N 0.720 120.885 120.200 -0.060 0.000 2.072 160 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 160 E C 2.267 178.839 176.600 -0.047 0.000 0.985 160 E CA 1.196 57.569 56.400 -0.045 0.000 0.801 160 E CB -0.289 29.385 29.700 -0.044 0.000 0.750 160 E HN 0.504 nan 8.360 nan 0.000 0.452 161 I N 0.724 121.251 120.570 -0.073 0.000 2.163 161 I HA -0.279 3.890 4.170 -0.002 0.000 0.243 161 I C 2.371 178.445 176.117 -0.072 0.000 1.085 161 I CA 1.025 62.277 61.300 -0.081 0.000 1.347 161 I CB -0.239 37.694 38.000 -0.111 0.000 1.044 161 I HN 0.043 nan 8.210 nan 0.000 0.408 162 I N -0.460 120.078 120.570 -0.054 0.000 2.252 162 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 162 I C 2.751 178.909 176.117 0.070 0.000 1.102 162 I CA 1.227 62.521 61.300 -0.011 0.000 1.385 162 I CB -0.321 37.714 38.000 0.058 0.000 1.064 162 I HN 0.177 nan 8.210 nan 0.000 0.414 163 S N 0.333 116.082 115.700 0.081 0.000 2.370 163 S HA -0.125 4.344 4.470 -0.002 0.000 0.226 163 S C 1.441 176.077 174.600 0.060 0.000 1.033 163 S CA 1.024 59.288 58.200 0.108 0.000 1.011 163 S CB -0.019 63.204 63.200 0.039 0.000 0.852 163 S HN 0.184 nan 8.310 nan 0.000 0.457 167 G N 2.376 111.183 108.800 0.011 0.000 2.795 167 G HA2 0.104 4.063 3.960 -0.002 0.000 0.664 167 G HA3 0.104 4.063 3.960 -0.002 0.000 0.664 167 G C 0.171 175.105 174.900 0.056 0.000 1.381 167 G CA 0.279 45.392 45.100 0.021 0.000 0.853 167 G HN 1.987 nan 8.290 nan 0.000 0.545 168 N N -0.965 117.758 118.700 0.039 0.000 2.776 168 N HA 0.049 4.788 4.740 -0.002 0.000 0.250 168 N C 1.598 177.146 175.510 0.063 0.000 1.112 168 N CA 2.554 55.630 53.050 0.045 0.000 0.733 168 N CB -1.193 37.319 38.487 0.042 0.000 1.097 168 N HN 3.093 nan 8.380 nan 0.000 0.558 169 G N -0.891 107.945 108.800 0.060 0.000 2.162 169 G HA2 -0.387 3.571 3.960 -0.002 0.000 0.260 169 G HA3 -0.387 3.571 3.960 -0.002 0.000 0.260 169 G C -0.067 174.864 174.900 0.050 0.000 0.976 169 G CA 0.505 45.630 45.100 0.042 0.000 0.655 169 G HN 0.964 nan 8.290 nan 0.000 0.533 170 Y N 1.864 122.162 120.300 -0.004 0.000 2.810 170 Y HA 0.402 4.951 4.550 -0.001 0.000 0.332 170 Y C 0.870 176.772 175.900 0.003 0.000 1.243 170 Y CA 0.463 58.565 58.100 0.004 0.000 1.537 170 Y CB 0.375 38.838 38.460 0.005 0.000 1.265 170 Y HN 0.370 nan 8.280 nan 0.000 0.572 171 R N 7.190 127.175 120.500 -0.859 0.000 2.621 171 R HA 0.377 4.715 4.340 -0.002 0.000 0.284 171 R C -2.602 173.152 176.300 -0.910 0.000 0.998 171 R CA -2.078 53.628 56.100 -0.658 0.000 0.895 171 R CB 1.709 31.831 30.300 -0.297 0.000 1.195 171 R HN 0.494 nan 8.270 nan 0.000 0.450 172 P HA 0.023 nan 4.420 nan 0.000 0.272 172 P C -0.535 176.693 177.300 -0.120 0.000 1.230 172 P CA -0.103 62.890 63.100 -0.179 0.000 0.788 172 P CB 0.925 32.670 31.700 0.074 0.000 0.949 173 Q N -0.369 119.416 119.800 -0.026 0.000 2.392 173 Q HA 0.097 4.436 4.340 -0.002 0.000 0.203 173 Q C 0.638 176.640 176.000 0.003 0.000 0.917 173 Q CA 0.323 56.119 55.803 -0.012 0.000 0.939 173 Q CB 0.280 29.026 28.738 0.015 0.000 1.063 173 Q HN 0.608 nan 8.270 nan 0.000 0.516 174 S N -1.144 114.569 115.700 0.020 0.000 2.651 174 S HA 0.631 5.099 4.470 -0.002 0.000 0.279 174 S C -0.741 173.854 174.600 -0.008 0.000 1.148 174 S CA -0.941 57.261 58.200 0.003 0.000 0.837 174 S CB 1.744 64.966 63.200 0.037 0.000 1.138 174 S HN -0.026 nan 8.310 nan 0.000 0.478 178 G N 0.404 108.647 108.800 -0.928 0.000 5.452 178 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.310 178 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.310 178 G C 0.084 174.444 174.900 -0.900 0.000 1.392 178 G CA 0.797 45.365 45.100 -0.888 0.000 0.942 178 G HN 0.967 nan 8.290 nan 0.000 0.776 179 F N 1.543 121.307 119.950 -0.310 0.000 2.532 179 F HA 0.750 5.276 4.527 -0.002 0.000 0.365 179 F C 0.148 175.574 175.800 -0.623 0.000 1.112 179 F CA -0.654 57.094 58.000 -0.420 0.000 1.082 179 F CB 1.471 40.274 39.000 -0.328 0.000 1.319 179 F HN 0.255 nan 8.300 nan 0.000 0.457 180 L N 2.632 123.524 121.223 -0.551 0.000 2.362 180 L HA 0.538 4.877 4.340 -0.002 0.000 0.275 180 L C 0.307 176.755 176.870 -0.704 0.000 0.998 180 L CA -0.876 53.657 54.840 -0.511 0.000 0.820 180 L CB 2.305 44.186 42.059 -0.298 0.000 1.270 180 L HN 0.558 nan 8.230 nan 0.000 0.415 181 S N 1.513 116.899 115.700 -0.524 0.000 2.608 181 S HA 0.313 4.782 4.470 -0.002 0.000 0.261 181 S C 1.252 175.832 174.600 -0.033 0.000 1.314 181 S CA 0.005 58.038 58.200 -0.278 0.000 0.992 181 S CB 1.527 64.729 63.200 0.004 0.000 0.935 181 S HN 0.719 nan 8.310 nan 0.000 0.564 182 A N 0.952 123.855 122.820 0.139 0.000 1.917 182 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 182 A C 1.752 179.402 177.584 0.110 0.000 1.182 182 A CA 2.006 54.144 52.037 0.169 0.000 0.633 182 A CB -1.278 17.852 19.000 0.217 0.000 0.819 182 A HN 0.875 nan 8.150 nan 0.000 0.448 183 D N -0.223 120.235 120.400 0.097 0.000 2.144 183 D HA -0.125 4.514 4.640 -0.002 0.000 0.199 183 D C 1.752 178.098 176.300 0.077 0.000 0.984 183 D CA 1.445 55.497 54.000 0.087 0.000 0.834 183 D CB -0.554 40.289 40.800 0.072 0.000 0.955 183 D HN 0.705 nan 8.370 nan 0.000 0.465 184 N N -0.202 118.512 118.700 0.024 0.000 2.188 184 N HA -0.062 4.677 4.740 -0.002 0.000 0.184 184 N C 1.833 177.382 175.510 0.066 0.000 1.018 184 N CA 0.481 53.537 53.050 0.010 0.000 0.858 184 N CB 0.008 38.451 38.487 -0.072 0.000 0.989 184 N HN 0.139 nan 8.380 nan 0.000 0.426 185 L N 0.738 121.984 121.223 0.039 0.000 2.072 185 L HA -0.066 4.273 4.340 -0.002 0.000 0.205 185 L C 2.680 179.578 176.870 0.047 0.000 1.079 185 L CA 0.693 55.550 54.840 0.028 0.000 0.752 185 L CB -0.468 41.602 42.059 0.018 0.000 0.906 185 L HN 0.204 nan 8.230 nan 0.000 0.436 186 R N 0.416 120.962 120.500 0.076 0.000 2.094 186 R HA -0.277 4.062 4.340 -0.002 0.000 0.239 186 R C 2.355 178.708 176.300 0.087 0.000 1.137 186 R CA 2.241 58.390 56.100 0.083 0.000 0.943 186 R CB -0.971 29.392 30.300 0.104 0.000 0.850 186 R HN 0.347 nan 8.270 nan 0.000 0.433 187 Y N 0.826 121.122 120.300 -0.007 0.000 2.145 187 Y HA -0.249 4.300 4.550 -0.002 0.000 0.286 187 Y C 2.247 178.120 175.900 -0.046 0.000 1.145 187 Y CA 1.780 59.870 58.100 -0.017 0.000 1.148 187 Y CB -0.470 37.982 38.460 -0.013 0.000 0.981 187 Y HN 0.107 nan 8.280 nan 0.000 0.507 188 L N 0.505 121.775 121.223 0.079 0.000 2.012 188 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 188 L C 2.563 179.300 176.870 -0.222 0.000 1.073 188 L CA 2.211 57.016 54.840 -0.058 0.000 0.748 188 L CB -1.475 40.572 42.059 -0.020 0.000 0.891 188 L HN 0.343 nan 8.230 nan 0.000 0.431 189 A N -1.167 121.540 122.820 -0.188 0.000 1.877 189 A HA -0.207 4.112 4.320 -0.002 0.000 0.216 189 A C 2.178 179.649 177.584 -0.189 0.000 1.186 189 A CA 1.922 53.788 52.037 -0.284 0.000 0.620 189 A CB -0.500 18.496 19.000 -0.007 0.000 0.822 189 A HN 0.589 nan 8.150 nan 0.000 0.443 190 E N -1.555 118.577 120.200 -0.114 0.000 2.190 190 E HA -0.023 4.326 4.350 -0.002 0.000 0.191 190 E C 1.814 178.316 176.600 -0.164 0.000 0.978 190 E CA 0.880 57.234 56.400 -0.076 0.000 0.839 190 E CB 0.083 29.768 29.700 -0.025 0.000 0.787 190 E HN 0.373 nan 8.360 nan 0.000 0.473 191 K N 0.216 120.418 120.400 -0.330 0.000 2.308 191 K HA 0.063 4.381 4.320 -0.002 0.000 0.197 191 K C 1.341 177.720 176.600 -0.369 0.000 1.049 191 K CA 0.630 56.654 56.287 -0.439 0.000 0.991 191 K CB 0.740 32.705 32.500 -0.891 0.000 0.836 191 K HN -0.122 nan 8.250 nan 0.000 0.500 192 E N -0.115 119.875 120.200 -0.350 0.000 2.526 192 E HA 0.052 4.401 4.350 -0.002 0.000 0.208 192 E C -0.443 176.041 176.600 -0.194 0.000 0.997 192 E CA -0.017 56.245 56.400 -0.230 0.000 0.961 192 E CB 0.409 30.001 29.700 -0.180 0.000 1.030 192 E HN 0.155 nan 8.360 nan 0.000 0.483 193 N N 1.057 119.621 118.700 -0.227 0.000 2.727 193 N HA -0.203 4.536 4.740 -0.002 0.000 0.249 193 N C -1.126 174.189 175.510 -0.325 0.000 1.048 193 N CA 0.423 53.347 53.050 -0.209 0.000 0.714 193 N CB -1.450 37.020 38.487 -0.029 0.000 0.959 193 N HN 0.201 nan 8.380 nan 0.000 0.544 194 I N 0.420 120.702 120.570 -0.480 0.000 2.406 194 I HA 0.200 4.369 4.170 -0.002 0.000 0.290 194 I C 0.546 176.378 176.117 -0.475 0.000 0.999 194 I CA -0.714 60.386 61.300 -0.333 0.000 1.124 194 I CB 1.382 39.280 38.000 -0.169 0.000 1.289 194 I HN 0.192 nan 8.210 nan 0.000 0.441 195 H N 5.462 124.521 119.070 -0.018 0.000 2.662 195 H HA 0.388 4.943 4.556 -0.002 0.000 0.268 195 H C -0.764 174.546 175.328 -0.031 0.000 1.152 195 H CA 0.138 56.187 56.048 0.002 0.000 1.072 195 H CB 1.016 30.802 29.762 0.041 0.000 1.660 195 H HN 0.189 nan 8.280 nan 0.000 0.584 196 V N 0.815 120.728 119.914 -0.003 0.000 2.760 196 V HA 0.756 4.874 4.120 -0.002 0.000 0.309 196 V C -0.478 175.571 176.094 -0.075 0.000 1.077 196 V CA -0.955 61.308 62.300 -0.061 0.000 0.910 196 V CB 2.087 33.877 31.823 -0.055 0.000 1.008 196 V HN 0.378 nan 8.190 nan 0.000 0.424 197 A N 1.801 124.557 122.820 -0.107 0.000 2.520 197 A HA 0.696 5.015 4.320 -0.002 0.000 0.298 197 A C -1.183 176.341 177.584 -0.099 0.000 1.051 197 A CA -0.672 51.298 52.037 -0.112 0.000 0.690 197 A CB 1.237 20.157 19.000 -0.133 0.000 1.281 197 A HN 1.202 nan 8.150 nan 0.000 0.402 198 H N 1.564 120.501 119.070 -0.222 0.000 3.015 198 H HA 0.555 5.110 4.556 -0.002 0.000 0.268 198 H C 0.301 175.490 175.328 -0.232 0.000 1.113 198 H CA 0.474 56.377 56.048 -0.243 0.000 1.479 198 H CB 0.624 30.085 29.762 -0.501 0.000 1.493 198 H HN 0.803 nan 8.280 nan 0.000 0.486 199 A N 4.997 127.604 122.820 -0.356 0.000 2.543 199 A HA 0.358 4.677 4.320 -0.002 0.000 0.279 199 A C -1.040 176.597 177.584 0.088 0.000 0.917 199 A CA -0.236 51.652 52.037 -0.247 0.000 1.036 199 A CB -0.045 18.902 19.000 -0.088 0.000 1.227 199 A HN 0.399 nan 8.150 nan 0.000 0.503 200 V N 1.431 121.381 119.914 0.059 0.000 2.443 200 V HA 0.390 4.509 4.120 -0.002 0.000 0.293 200 V C -0.552 175.720 176.094 0.296 0.000 1.021 200 V CA -0.207 62.266 62.300 0.288 0.000 0.848 200 V CB 1.572 33.621 31.823 0.377 0.000 0.998 200 V HN 0.432 nan 8.190 nan 0.000 0.424 201 I N 4.318 125.046 120.570 0.262 0.000 2.395 201 I HA 0.194 4.363 4.170 -0.002 0.000 0.282 201 I C -0.197 176.140 176.117 0.366 0.000 1.107 201 I CA -0.314 61.168 61.300 0.303 0.000 1.210 201 I CB 0.433 38.449 38.000 0.026 0.000 1.456 201 I HN 0.699 nan 8.210 nan 0.000 0.504 202 W N 6.667 128.106 121.300 0.232 0.000 2.347 202 W HA 0.019 4.678 4.660 -0.002 0.000 0.333 202 W C 1.604 178.215 176.519 0.153 0.000 1.383 202 W CA 1.385 58.829 57.345 0.165 0.000 1.283 202 W CB 0.617 30.129 29.460 0.088 0.000 1.253 202 W HN 0.779 nan 8.180 nan 0.000 0.563 203 S N 2.066 117.221 115.700 -0.908 0.000 2.929 203 S HA -0.367 4.101 4.470 -0.002 0.000 0.271 203 S C 0.170 174.644 174.600 -0.209 0.000 1.295 203 S CA 0.933 58.652 58.200 -0.803 0.000 1.277 203 S CB -1.971 60.561 63.200 -1.112 0.000 1.557 203 S HN 0.822 nan 8.310 nan 0.000 0.666 204 Q N 2.281 122.079 119.800 -0.002 0.000 2.255 204 Q HA 0.428 4.767 4.340 -0.002 0.000 0.280 204 Q C -0.257 175.823 176.000 0.133 0.000 1.068 204 Q CA 0.633 56.509 55.803 0.121 0.000 0.911 204 Q CB 0.252 29.178 28.738 0.314 0.000 1.157 204 Q HN 0.602 nan 8.270 nan 0.000 0.380 205 H N 5.218 124.300 119.070 0.019 0.000 2.947 205 H HA 0.294 4.848 4.556 -0.002 0.000 0.354 205 H C -0.554 174.782 175.328 0.014 0.000 1.085 205 H CA -0.507 55.547 56.048 0.011 0.000 1.253 205 H CB 0.866 30.629 29.762 0.002 0.000 1.757 205 H HN 0.880 nan 8.280 nan 0.000 0.523 210 G N -0.602 108.027 108.800 -0.284 0.000 2.593 210 G HA2 0.421 4.380 3.960 -0.002 0.000 0.237 210 G HA3 0.421 4.380 3.960 -0.002 0.000 0.237 210 G C 0.401 175.151 174.900 -0.250 0.000 1.312 210 G CA 0.134 45.064 45.100 -0.284 0.000 0.896 210 G HN 1.855 nan 8.290 nan 0.000 0.574 211 G N -1.878 106.810 108.800 -0.187 0.000 2.643 211 G HA2 0.824 4.783 3.960 -0.002 0.000 0.305 211 G HA3 0.824 4.783 3.960 -0.002 0.000 0.305 211 G C -0.111 174.793 174.900 0.007 0.000 1.387 211 G CA 0.877 45.952 45.100 -0.042 0.000 0.982 211 G HN 2.119 nan 8.290 nan 0.000 0.501 212 A N 2.359 125.249 122.820 0.117 0.000 2.676 212 A HA 0.483 4.802 4.320 -0.002 0.000 0.258 212 A C -0.125 177.555 177.584 0.160 0.000 0.898 212 A CA -0.312 51.886 52.037 0.268 0.000 1.087 212 A CB 0.158 19.559 19.000 0.668 0.000 1.214 212 A HN 0.563 nan 8.150 nan 0.000 0.474 213 D N -0.809 119.636 120.400 0.074 0.000 2.358 213 D HA 0.509 5.148 4.640 -0.002 0.000 0.244 213 D C 1.389 177.673 176.300 -0.027 0.000 1.163 213 D CA 1.648 55.609 54.000 -0.064 0.000 0.945 213 D CB 1.074 41.831 40.800 -0.072 0.000 1.152 213 D HN 0.709 nan 8.370 nan 0.000 0.451 214 G N 0.353 109.128 108.800 -0.042 0.000 2.284 214 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.201 214 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.201 214 G C 0.362 175.373 174.900 0.185 0.000 0.998 214 G CA 0.440 45.581 45.100 0.068 0.000 0.651 214 G HN 0.893 nan 8.290 nan 0.000 0.489 215 S N 0.916 116.690 115.700 0.122 0.000 2.645 215 S HA 0.745 5.214 4.470 -0.002 0.000 0.266 215 S C -2.301 172.448 174.600 0.249 0.000 1.258 215 S CA -0.946 57.298 58.200 0.074 0.000 0.990 215 S CB 1.948 65.184 63.200 0.059 0.000 0.967 215 S HN 0.142 nan 8.310 nan 0.000 0.556 216 P HA 0.185 nan 4.420 nan 0.000 0.269 216 P C 0.465 177.823 177.300 0.096 0.000 1.215 216 P CA -0.357 62.770 63.100 0.045 0.000 0.780 216 P CB 0.622 32.249 31.700 -0.121 0.000 0.898 217 S N -0.336 115.203 115.700 -0.269 0.000 2.503 217 S HA 0.081 4.550 4.470 -0.002 0.000 0.217 217 S C 0.473 175.090 174.600 0.028 0.000 0.999 217 S CA 0.419 58.315 58.200 -0.508 0.000 0.914 217 S CB -0.489 61.845 63.200 -1.443 0.000 0.782 217 S HN 0.261 nan 8.310 nan 0.000 0.520 218 Y N 2.227 122.400 120.300 -0.210 0.000 2.545 218 Y HA 0.629 5.177 4.550 -0.002 0.000 0.324 218 Y C -2.589 173.127 175.900 -0.307 0.000 1.220 218 Y CA -2.890 55.043 58.100 -0.278 0.000 1.290 218 Y CB 0.201 38.080 38.460 -0.969 0.000 1.355 218 Y HN -0.010 nan 8.280 nan 0.000 0.516 219 P HA 0.191 nan 4.420 nan 0.000 0.271 219 P C -1.419 175.239 177.300 -1.071 0.000 1.218 219 P CA 0.375 62.831 63.100 -1.073 0.000 0.780 219 P CB 0.302 30.719 31.700 -2.138 0.000 0.901 220 F N -0.303 119.040 119.950 -1.011 0.000 2.686 220 F HA 0.553 5.079 4.527 -0.002 0.000 0.311 220 F C -1.746 173.866 175.800 -0.315 0.000 1.128 220 F CA -1.529 56.154 58.000 -0.529 0.000 0.946 220 F CB 0.601 39.502 39.000 -0.164 0.000 1.336 220 F HN 0.119 nan 8.300 nan 0.000 0.457 221 Y N 2.849 123.313 120.300 0.274 0.000 2.350 221 Y HA 0.473 5.022 4.550 -0.002 0.000 0.340 221 Y C -2.283 173.697 175.900 0.133 0.000 1.006 221 Y CA -2.312 55.801 58.100 0.022 0.000 1.166 221 Y CB 0.578 39.013 38.460 -0.042 0.000 1.168 221 Y HN 0.310 nan 8.280 nan 0.000 0.502 222 P HA 0.052 nan 4.420 nan 0.000 0.276 222 P C -0.256 177.165 177.300 0.201 0.000 1.244 222 P CA -0.410 62.855 63.100 0.274 0.000 0.801 222 P CB 1.536 33.338 31.700 0.171 0.000 1.006 223 S N -0.128 115.723 115.700 0.253 0.000 2.584 223 S HA 0.157 4.626 4.470 -0.002 0.000 0.273 223 S C 1.637 176.360 174.600 0.205 0.000 1.311 223 S CA 0.012 58.341 58.200 0.215 0.000 1.034 223 S CB -0.213 63.122 63.200 0.225 0.000 0.939 223 S HN 0.577 nan 8.310 nan 0.000 0.513 224 T N 1.664 116.322 114.554 0.174 0.000 2.946 224 T HA -0.096 4.253 4.350 -0.002 0.000 0.271 224 T C 1.187 176.000 174.700 0.187 0.000 1.104 224 T CA 1.449 63.647 62.100 0.164 0.000 1.114 224 T CB -0.453 68.500 68.868 0.141 0.000 0.867 224 T HN 0.779 nan 8.240 nan 0.000 0.513 225 E N 0.178 120.505 120.200 0.213 0.000 2.107 225 E HA -0.028 4.320 4.350 -0.002 0.000 0.191 225 E C 0.598 177.394 176.600 0.325 0.000 0.982 225 E CA 0.738 57.284 56.400 0.243 0.000 0.809 225 E CB 0.089 29.931 29.700 0.236 0.000 0.756 225 E HN 0.566 nan 8.360 nan 0.000 0.459 226 H N -1.394 117.819 119.070 0.239 0.000 3.156 226 H HA -0.027 4.527 4.556 -0.002 0.000 0.319 226 H C -0.114 175.423 175.328 0.349 0.000 1.067 226 H CA -0.573 55.659 56.048 0.307 0.000 1.417 226 H CB 0.441 30.328 29.762 0.208 0.000 2.050 226 H HN 0.037 nan 8.280 nan 0.000 0.473 227 F N 2.092 122.209 119.950 0.278 0.000 2.307 227 F HA -0.020 4.506 4.527 -0.002 0.000 0.301 227 F C 1.455 177.559 175.800 0.507 0.000 1.076 227 F CA 0.819 59.004 58.000 0.308 0.000 1.383 227 F CB -1.033 38.069 39.000 0.170 0.000 1.055 227 F HN 0.237 nan 8.300 nan 0.000 0.526 228 C N 0.562 119.910 119.300 0.080 0.000 2.594 228 C HA 0.161 4.620 4.460 -0.002 0.000 0.265 228 C C 1.202 176.102 174.990 -0.150 0.000 1.351 228 C CA -0.324 58.646 59.018 -0.081 0.000 1.744 228 C CB -1.539 26.071 27.740 -0.217 0.000 1.890 228 C HN 0.365 nan 8.230 nan 0.000 0.551 229 K N 1.912 122.312 120.400 -0.001 0.000 2.211 229 K HA 0.292 4.611 4.320 -0.002 0.000 0.275 229 K C -2.826 173.724 176.600 -0.083 0.000 1.024 229 K CA -1.600 54.562 56.287 -0.209 0.000 0.887 229 K CB 0.899 33.421 32.500 0.037 0.000 1.084 229 K HN -0.058 nan 8.250 nan 0.000 0.463 230 P HA -0.054 nan 4.420 nan 0.000 0.265 230 P C -1.062 176.374 177.300 0.227 0.000 1.193 230 P CA -0.040 63.151 63.100 0.152 0.000 0.765 230 P CB 0.871 32.660 31.700 0.149 0.000 0.823 231 A N 3.840 126.858 122.820 0.329 0.000 2.567 231 A HA -0.055 4.264 4.320 -0.002 0.000 0.240 231 A C 1.270 179.031 177.584 0.295 0.000 1.053 231 A CA 0.350 52.569 52.037 0.305 0.000 0.755 231 A CB -0.072 19.134 19.000 0.343 0.000 0.978 231 A HN 0.509 nan 8.150 nan 0.000 0.507 232 Q N 1.160 121.100 119.800 0.234 0.000 2.354 232 Q HA 0.192 4.531 4.340 -0.002 0.000 0.203 232 Q C 0.925 177.026 176.000 0.169 0.000 0.933 232 Q CA 1.164 57.080 55.803 0.189 0.000 0.901 232 Q CB 0.454 29.289 28.738 0.162 0.000 1.007 232 Q HN 1.027 nan 8.270 nan 0.000 0.495 233 G N -1.260 107.655 108.800 0.192 0.000 2.490 233 G HA2 0.329 4.287 3.960 -0.002 0.000 0.308 233 G HA3 0.329 4.287 3.960 -0.002 0.000 0.308 233 G C 0.344 175.326 174.900 0.138 0.000 1.286 233 G CA 0.029 45.206 45.100 0.128 0.000 0.825 233 G HN -0.105 nan 8.290 nan 0.000 0.479 234 K N -0.353 120.073 120.400 0.044 0.000 2.063 234 K HA -0.061 4.258 4.320 -0.002 0.000 0.208 234 K C 2.759 179.426 176.600 0.113 0.000 1.048 234 K CA 2.892 59.192 56.287 0.023 0.000 0.928 234 K CB -1.184 31.297 32.500 -0.031 0.000 0.713 234 K HN 1.525 nan 8.250 nan 0.000 0.442 235 S N 1.436 117.199 115.700 0.105 0.000 2.419 235 S HA -0.137 4.332 4.470 -0.002 0.000 0.233 235 S C 1.336 176.021 174.600 0.141 0.000 1.016 235 S CA 1.316 59.581 58.200 0.108 0.000 0.974 235 S CB -0.124 63.128 63.200 0.087 0.000 0.786 235 S HN 0.774 nan 8.310 nan 0.000 0.492 236 D N -0.616 119.891 120.400 0.180 0.000 2.501 236 D HA 0.168 4.807 4.640 -0.002 0.000 0.224 236 D C -0.236 176.204 176.300 0.233 0.000 1.202 236 D CA -0.791 53.323 54.000 0.189 0.000 0.829 236 D CB -0.738 40.169 40.800 0.177 0.000 1.023 236 D HN 0.372 nan 8.370 nan 0.000 0.499 237 F N 1.508 121.514 119.950 0.093 0.000 2.443 237 F HA 0.393 4.918 4.527 -0.002 0.000 0.353 237 F C -0.044 175.814 175.800 0.098 0.000 1.101 237 F CA -0.502 57.551 58.000 0.088 0.000 1.226 237 F CB 0.595 39.608 39.000 0.022 0.000 1.140 237 F HN -0.160 nan 8.300 nan 0.000 0.557 238 I N 5.269 125.591 120.570 -0.414 0.000 2.436 238 I HA 0.139 4.308 4.170 -0.002 0.000 0.289 238 I C -0.645 175.186 176.117 -0.476 0.000 1.010 238 I CA -0.782 60.371 61.300 -0.244 0.000 1.098 238 I CB 1.618 39.577 38.000 -0.069 0.000 1.266 238 I HN 0.415 nan 8.210 nan 0.000 0.434 239 D N 5.861 126.197 120.400 -0.108 0.000 2.801 239 D HA 0.141 4.780 4.640 -0.002 0.000 0.232 239 D C -1.115 175.379 176.300 0.323 0.000 1.128 239 D CA 0.238 54.320 54.000 0.137 0.000 1.003 239 D CB 0.067 41.047 40.800 0.300 0.000 1.110 239 D HN 0.402 nan 8.370 nan 0.000 0.477 240 C N 2.356 121.793 119.300 0.229 0.000 2.551 240 C HA 0.475 4.934 4.460 -0.002 0.000 0.332 240 C C -0.600 174.379 174.990 -0.019 0.000 1.139 240 C CA -0.685 58.408 59.018 0.125 0.000 1.328 240 C CB 0.707 28.454 27.740 0.012 0.000 1.903 240 C HN 0.147 nan 8.230 nan 0.000 0.459 241 V N 6.210 126.039 119.914 -0.142 0.000 2.488 241 V HA 0.275 4.394 4.120 -0.002 0.000 0.277 241 V C 0.296 176.095 176.094 -0.491 0.000 1.046 241 V CA 0.079 62.092 62.300 -0.477 0.000 0.986 241 V CB 0.972 32.503 31.823 -0.486 0.000 0.989 241 V HN 0.821 nan 8.190 nan 0.000 0.475 242 N N 5.417 123.683 118.700 -0.724 0.000 2.426 242 N HA 0.425 5.164 4.740 -0.002 0.000 0.257 242 N C -1.024 174.179 175.510 -0.512 0.000 1.002 242 N CA -0.252 52.419 53.050 -0.632 0.000 0.942 242 N CB 0.839 38.773 38.487 -0.922 0.000 1.112 242 N HN 0.610 nan 8.380 nan 0.000 0.499 243 L N 1.817 122.928 121.223 -0.187 0.000 2.322 243 L HA 0.341 4.680 4.340 -0.002 0.000 0.281 243 L C 0.483 177.585 176.870 0.386 0.000 1.014 243 L CA -1.118 53.773 54.840 0.085 0.000 0.815 243 L CB 1.401 43.571 42.059 0.186 0.000 1.247 243 L HN 0.427 nan 8.230 nan 0.000 0.421 244 D N 1.761 122.460 120.400 0.498 0.000 2.406 244 D HA 0.054 4.693 4.640 -0.002 0.000 0.234 244 D C 0.866 177.332 176.300 0.277 0.000 1.196 244 D CA 0.790 55.036 54.000 0.411 0.000 0.881 244 D CB 1.654 42.581 40.800 0.211 0.000 1.205 244 D HN 0.652 nan 8.370 nan 0.000 0.453 245 G N 1.078 109.882 108.800 0.006 0.000 2.720 245 G HA2 0.036 3.994 3.960 -0.002 0.000 0.204 245 G HA3 0.036 3.994 3.960 -0.002 0.000 0.204 245 G C -0.151 174.429 174.900 -0.534 0.000 1.113 245 G CA -0.269 44.427 45.100 -0.674 0.000 0.805 245 G HN 0.469 nan 8.290 nan 0.000 0.536 246 W N 1.726 122.946 121.300 -0.134 0.000 2.756 246 W HA 0.415 5.073 4.660 -0.003 0.000 0.333 246 W C -0.455 175.903 176.519 -0.268 0.000 1.025 246 W CA -0.920 56.317 57.345 -0.180 0.000 1.246 246 W CB 0.864 30.247 29.460 -0.129 0.000 1.358 246 W HN -0.180 nan 8.180 nan 0.000 0.444 250 F N 2.327 122.354 119.950 0.128 0.000 2.202 250 F HA -0.010 4.517 4.527 -0.001 0.000 0.301 250 F C 2.304 178.279 175.800 0.292 0.000 1.082 250 F CA 0.738 58.905 58.000 0.278 0.000 1.313 250 F CB -0.323 38.867 39.000 0.317 0.000 1.024 250 F HN 0.473 nan 8.300 nan 0.000 0.495 251 I N -1.223 119.577 120.570 0.384 0.000 2.252 251 I HA -0.323 3.846 4.170 -0.002 0.000 0.245 251 I C 2.303 178.550 176.117 0.217 0.000 1.102 251 I CA 1.018 62.481 61.300 0.272 0.000 1.385 251 I CB -0.603 37.526 38.000 0.215 0.000 1.064 251 I HN 0.169 nan 8.210 nan 0.000 0.414 252 C N 0.752 120.154 119.300 0.171 0.000 2.425 252 C HA -0.064 4.395 4.460 -0.002 0.000 0.277 252 C C 2.968 178.066 174.990 0.178 0.000 1.280 252 C CA 0.771 59.871 59.018 0.137 0.000 1.744 252 C CB -1.312 26.475 27.740 0.079 0.000 1.989 252 C HN 0.576 nan 8.230 nan 0.000 0.491 253 A N 0.381 123.341 122.820 0.233 0.000 2.206 253 A HA -0.040 4.278 4.320 -0.002 0.000 0.211 253 A C 2.092 179.811 177.584 0.226 0.000 1.158 253 A CA 0.566 52.747 52.037 0.239 0.000 0.761 253 A CB -0.468 18.753 19.000 0.369 0.000 0.801 253 A HN 0.678 nan 8.150 nan 0.000 0.473 254 R N -0.197 120.452 120.500 0.247 0.000 2.120 254 R HA -0.029 4.310 4.340 -0.002 0.000 0.234 254 R C 0.567 176.930 176.300 0.106 0.000 1.123 254 R CA 0.685 56.898 56.100 0.189 0.000 0.975 254 R CB -0.143 30.252 30.300 0.157 0.000 0.866 254 R HN 0.316 nan 8.270 nan 0.000 0.446 255 R N 0.319 120.881 120.500 0.103 0.000 2.560 255 R HA 0.056 4.395 4.340 -0.002 0.000 0.270 255 R C 1.435 177.813 176.300 0.130 0.000 1.074 255 R CA 0.285 56.432 56.100 0.078 0.000 1.140 255 R CB 1.231 31.559 30.300 0.047 0.000 1.073 255 R HN 0.184 nan 8.270 nan 0.000 0.527 256 S N -0.040 115.744 115.700 0.140 0.000 2.388 256 S HA 0.028 4.497 4.470 -0.002 0.000 0.223 256 S C 1.267 176.015 174.600 0.246 0.000 1.034 256 S CA 0.361 58.685 58.200 0.207 0.000 0.963 256 S CB 0.028 63.353 63.200 0.209 0.000 0.827 256 S HN 0.677 nan 8.310 nan 0.000 0.481 257 G N 1.010 109.991 108.800 0.300 0.000 2.782 257 G HA2 0.618 4.577 3.960 -0.002 0.000 0.201 257 G HA3 0.618 4.577 3.960 -0.002 0.000 0.201 257 G C -0.877 174.108 174.900 0.141 0.000 1.374 257 G CA -0.609 44.627 45.100 0.226 0.000 1.039 257 G HN 0.658 nan 8.290 nan 0.000 0.576 258 Q N -3.078 116.653 119.800 -0.113 0.000 2.522 258 Q HA 0.478 4.817 4.340 -0.002 0.000 0.285 258 Q C -0.222 175.448 176.000 -0.551 0.000 0.982 258 Q CA -0.233 55.310 55.803 -0.433 0.000 0.805 258 Q CB 1.360 30.002 28.738 -0.161 0.000 1.457 258 Q HN 0.500 nan 8.270 nan 0.000 0.394 259 T N -2.462 111.693 114.554 -0.665 0.000 3.037 259 T HA 0.585 4.934 4.350 -0.002 0.000 0.251 259 T C 0.797 175.377 174.700 -0.200 0.000 1.079 259 T CA 0.582 62.470 62.100 -0.353 0.000 1.067 259 T CB 0.350 69.051 68.868 -0.278 0.000 0.948 259 T HN 1.132 nan 8.240 nan 0.000 0.496 260 G N -0.238 108.453 108.800 -0.182 0.000 2.345 260 G HA2 0.239 4.198 3.960 -0.002 0.000 0.285 260 G HA3 0.239 4.198 3.960 -0.002 0.000 0.285 260 G C -0.632 174.258 174.900 -0.017 0.000 1.297 260 G CA -0.548 44.456 45.100 -0.159 0.000 0.875 260 G HN 0.294 nan 8.290 nan 0.000 0.506 261 H N -0.455 118.619 119.070 0.006 0.000 2.622 261 H HA 0.348 4.903 4.556 -0.002 0.000 0.269 261 H C 1.713 177.140 175.328 0.165 0.000 0.977 261 H CA 0.063 56.127 56.048 0.026 0.000 1.179 261 H CB 0.929 30.680 29.762 -0.018 0.000 1.458 261 H HN 0.619 nan 8.280 nan 0.000 0.531 262 G N 0.304 109.256 108.800 0.254 0.000 2.528 262 G HA2 0.175 4.134 3.960 -0.002 0.000 0.289 262 G HA3 0.175 4.134 3.960 -0.002 0.000 0.289 262 G C 0.722 175.712 174.900 0.150 0.000 1.192 262 G CA -0.570 44.666 45.100 0.228 0.000 0.921 262 G HN 0.296 nan 8.290 nan 0.000 0.512 263 I N -0.136 120.252 120.570 -0.303 0.000 2.756 263 I HA -0.088 4.081 4.170 -0.002 0.000 0.262 263 I C 1.981 177.917 176.117 -0.302 0.000 1.225 263 I CA 1.139 61.989 61.300 -0.750 0.000 1.472 263 I CB 0.066 37.361 38.000 -1.175 0.000 1.094 263 I HN 0.625 nan 8.210 nan 0.000 0.454 264 D N -0.043 120.275 120.400 -0.136 0.000 2.317 264 D HA -0.010 4.629 4.640 -0.002 0.000 0.211 264 D C 1.058 177.374 176.300 0.027 0.000 0.966 264 D CA 0.568 54.538 54.000 -0.050 0.000 0.876 264 D CB -0.336 40.444 40.800 -0.033 0.000 0.927 264 D HN 0.314 nan 8.370 nan 0.000 0.519 265 G N -0.659 108.176 108.800 0.058 0.000 2.795 265 G HA2 0.508 4.466 3.960 -0.002 0.000 0.267 265 G HA3 0.508 4.466 3.960 -0.002 0.000 0.267 265 G C -1.193 173.825 174.900 0.195 0.000 1.362 265 G CA -0.833 44.322 45.100 0.093 0.000 1.048 265 G HN 0.288 nan 8.290 nan 0.000 0.547 266 Y N -1.133 119.231 120.300 0.106 0.000 2.524 266 Y HA 0.768 5.317 4.550 -0.002 0.000 0.344 266 Y C -0.855 175.103 175.900 0.097 0.000 1.012 266 Y CA -1.818 56.347 58.100 0.108 0.000 1.068 266 Y CB 2.129 40.665 38.460 0.127 0.000 1.249 266 Y HN 0.441 nan 8.280 nan 0.000 0.468 267 N N 1.317 120.149 118.700 0.220 0.000 2.572 267 N HA 0.067 4.806 4.740 -0.002 0.000 0.287 267 N C -0.298 175.296 175.510 0.140 0.000 1.136 267 N CA 0.231 53.341 53.050 0.098 0.000 0.900 267 N CB 2.039 40.555 38.487 0.048 0.000 1.484 267 N HN 0.890 nan 8.380 nan 0.000 0.526 268 S N 2.490 118.288 115.700 0.164 0.000 2.547 268 S HA 0.016 4.485 4.470 -0.002 0.000 0.235 268 S C 0.937 175.568 174.600 0.051 0.000 0.980 268 S CA 0.515 58.797 58.200 0.138 0.000 0.941 268 S CB 0.051 63.344 63.200 0.155 0.000 0.763 268 S HN 0.457 nan 8.310 nan 0.000 0.532 269 R N 1.053 121.542 120.500 -0.019 0.000 2.468 269 R HA 0.320 4.658 4.340 -0.002 0.000 0.280 269 R C 0.317 176.519 176.300 -0.164 0.000 0.963 269 R CA -0.151 55.881 56.100 -0.113 0.000 1.083 269 R CB -0.432 29.746 30.300 -0.203 0.000 1.200 269 R HN 0.485 nan 8.270 nan 0.000 0.541 270 R N 0.240 120.667 120.500 -0.122 0.000 2.389 270 R HA 0.306 4.644 4.340 -0.002 0.000 0.295 270 R C 0.263 176.452 176.300 -0.185 0.000 1.075 270 R CA 0.670 56.650 56.100 -0.201 0.000 1.005 270 R CB 0.429 30.622 30.300 -0.178 0.000 0.987 270 R HN 0.235 nan 8.270 nan 0.000 0.452 271 G N 1.465 110.111 108.800 -0.256 0.000 3.183 271 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.140 271 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.140 271 G C 0.157 174.889 174.900 -0.281 0.000 1.209 271 G CA 0.079 45.038 45.100 -0.235 0.000 1.438 271 G HN 0.541 nan 8.290 nan 0.000 0.700 272 V N 0.664 120.425 119.914 -0.255 0.000 3.608 272 V HA 0.520 4.639 4.120 -0.002 0.000 0.269 272 V C 1.270 177.180 176.094 -0.307 0.000 1.245 272 V CA 0.902 63.031 62.300 -0.285 0.000 1.138 272 V CB -0.306 31.362 31.823 -0.259 0.000 0.841 272 V HN 1.005 nan 8.190 nan 0.000 0.451 273 G N 2.156 110.817 108.800 -0.231 0.000 2.398 273 G HA2 0.371 4.330 3.960 -0.002 0.000 0.246 273 G HA3 0.371 4.330 3.960 -0.002 0.000 0.246 273 G C -0.968 173.671 174.900 -0.435 0.000 1.289 273 G CA -0.210 44.750 45.100 -0.233 0.000 0.869 273 G HN 0.385 nan 8.290 nan 0.000 0.543 274 P HA -0.085 nan 4.420 nan 0.000 0.221 274 P C 1.905 178.888 177.300 -0.529 0.000 1.150 274 P CA 0.626 63.367 63.100 -0.598 0.000 0.800 274 P CB 0.344 31.292 31.700 -1.255 0.000 0.787 275 I N 0.335 120.575 120.570 -0.549 0.000 2.226 275 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 275 I C 1.781 177.502 176.117 -0.660 0.000 1.100 275 I CA 1.679 62.617 61.300 -0.603 0.000 1.374 275 I CB -0.719 36.953 38.000 -0.547 0.000 1.057 275 I HN -0.091 nan 8.210 nan 0.000 0.413 276 E N -0.178 119.661 120.200 -0.601 0.000 2.489 276 E HA -0.040 4.309 4.350 -0.002 0.000 0.193 276 E C 1.330 177.473 176.600 -0.761 0.000 1.057 276 E CA 0.840 56.903 56.400 -0.563 0.000 0.866 276 E CB 0.055 29.490 29.700 -0.443 0.000 0.916 276 E HN 0.637 nan 8.360 nan 0.000 0.500 277 T N -3.390 110.736 114.554 -0.713 0.000 3.364 277 T HA 0.033 4.382 4.350 -0.002 0.000 0.179 277 T C 1.456 175.864 174.700 -0.487 0.000 0.939 277 T CA -0.263 61.322 62.100 -0.858 0.000 1.094 277 T CB -0.764 67.594 68.868 -0.850 0.000 1.532 277 T HN -0.061 nan 8.240 nan 0.000 0.346 278 Y N 2.248 122.382 120.300 -0.276 0.000 2.102 278 Y HA -0.019 4.531 4.550 -0.001 0.000 0.280 278 Y C 2.870 178.672 175.900 -0.164 0.000 1.178 278 Y CA 1.769 59.785 58.100 -0.142 0.000 1.146 278 Y CB -0.286 38.101 38.460 -0.120 0.000 0.968 278 Y HN 0.238 nan 8.280 nan 0.000 0.504 279 K N 0.153 120.457 120.400 -0.160 0.000 2.005 279 K HA -0.039 4.280 4.320 -0.002 0.000 0.206 279 K C 2.428 178.937 176.600 -0.152 0.000 1.044 279 K CA 1.281 57.399 56.287 -0.282 0.000 0.942 279 K CB -0.921 31.181 32.500 -0.664 0.000 0.727 279 K HN 0.373 nan 8.250 nan 0.000 0.439 280 G N -0.265 108.439 108.800 -0.159 0.000 2.432 280 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.219 280 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.219 280 G C 0.927 176.009 174.900 0.304 0.000 1.135 280 G CA 0.510 45.649 45.100 0.066 0.000 0.767 280 G HN 0.332 nan 8.290 nan 0.000 0.550 281 W N 0.294 121.544 121.300 -0.082 0.000 3.107 281 W HA 0.492 5.150 4.660 -0.003 0.000 0.293 281 W C 1.219 177.719 176.519 -0.031 0.000 1.239 281 W CA -0.353 56.958 57.345 -0.057 0.000 1.653 281 W CB -0.417 28.995 29.460 -0.081 0.000 1.068 281 W HN 0.450 nan 8.180 nan 0.000 0.615 282 G N 0.170 109.083 108.800 0.188 0.000 2.699 282 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.686 282 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.686 282 G C 0.452 175.463 174.900 0.184 0.000 1.301 282 G CA -0.432 44.755 45.100 0.145 0.000 0.816 282 G HN 0.058 nan 8.290 nan 0.000 0.595 283 L N -0.162 121.178 121.223 0.194 0.000 2.017 283 L HA -0.051 4.288 4.340 -0.002 0.000 0.208 283 L C 2.656 179.689 176.870 0.271 0.000 1.073 283 L CA 2.127 57.145 54.840 0.295 0.000 0.745 283 L CB -0.405 41.784 42.059 0.217 0.000 0.894 283 L HN 0.793 nan 8.230 nan 0.000 0.432 284 D N 0.442 120.954 120.400 0.188 0.000 2.084 284 D HA -0.165 4.473 4.640 -0.002 0.000 0.194 284 D C 2.255 178.673 176.300 0.197 0.000 0.990 284 D CA 1.505 55.609 54.000 0.174 0.000 0.826 284 D CB -0.013 40.856 40.800 0.115 0.000 0.971 284 D HN 0.185 nan 8.370 nan 0.000 0.453 285 L N -0.301 121.035 121.223 0.189 0.000 2.095 285 L HA 0.127 4.466 4.340 -0.002 0.000 0.204 285 L C 2.651 179.715 176.870 0.324 0.000 1.080 285 L CA 0.986 55.970 54.840 0.239 0.000 0.759 285 L CB -0.739 41.434 42.059 0.190 0.000 0.914 285 L HN 0.153 nan 8.230 nan 0.000 0.439 286 G N -0.794 108.136 108.800 0.217 0.000 2.446 286 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.217 286 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.217 286 G C 1.363 176.009 174.900 -0.422 0.000 1.168 286 G CA 1.216 46.206 45.100 -0.184 0.000 0.771 286 G HN 0.399 nan 8.290 nan 0.000 0.551 287 H N 0.818 119.696 119.070 -0.319 0.000 2.352 287 H HA 0.006 4.561 4.556 -0.001 0.000 0.299 287 H C 2.775 178.094 175.328 -0.014 0.000 1.097 287 H CA 1.789 57.749 56.048 -0.147 0.000 1.311 287 H CB -0.088 29.812 29.762 0.230 0.000 1.377 287 H HN 0.311 nan 8.280 nan 0.000 0.504 288 R N -0.348 120.160 120.500 0.014 0.000 2.096 288 R HA -0.135 4.204 4.340 -0.002 0.000 0.235 288 R C 2.276 178.574 176.300 -0.004 0.000 1.127 288 R CA 1.495 57.605 56.100 0.017 0.000 0.968 288 R CB -0.114 30.254 30.300 0.113 0.000 0.861 288 R HN 0.361 nan 8.270 nan 0.000 0.440 289 E N 0.812 120.986 120.200 -0.043 0.000 2.106 289 E HA -0.063 4.286 4.350 -0.002 0.000 0.192 289 E C 0.435 176.951 176.600 -0.139 0.000 0.984 289 E CA 0.597 56.939 56.400 -0.097 0.000 0.806 289 E CB 0.027 29.526 29.700 -0.334 0.000 0.750 289 E HN -0.044 nan 8.360 nan 0.000 0.458 293 T N 1.290 115.815 114.554 -0.050 0.000 2.777 293 T HA -0.098 4.250 4.350 -0.002 0.000 0.266 293 T C 1.439 175.997 174.700 -0.238 0.000 1.040 293 T CA 1.739 63.734 62.100 -0.175 0.000 1.141 293 T CB -0.125 68.647 68.868 -0.160 0.000 0.868 293 T HN 0.417 nan 8.240 nan 0.000 0.444 294 E N 1.184 121.253 120.200 -0.218 0.000 2.110 294 E HA -0.068 4.281 4.350 -0.002 0.000 0.193 294 E C 2.502 178.774 176.600 -0.548 0.000 0.988 294 E CA 0.939 57.048 56.400 -0.487 0.000 0.804 294 E CB -0.206 29.245 29.700 -0.415 0.000 0.745 294 E HN 0.484 nan 8.360 nan 0.000 0.458 295 A N 1.215 123.940 122.820 -0.159 0.000 2.067 295 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 295 A C 2.108 179.610 177.584 -0.136 0.000 1.158 295 A CA 0.726 52.778 52.037 0.026 0.000 0.661 295 A CB -0.578 18.576 19.000 0.257 0.000 0.801 295 A HN 0.150 nan 8.150 nan 0.000 0.452 296 I N -0.980 119.417 120.570 -0.288 0.000 2.248 296 I HA -0.303 3.866 4.170 -0.002 0.000 0.248 296 I C 2.389 178.252 176.117 -0.425 0.000 1.107 296 I CA 1.436 62.526 61.300 -0.351 0.000 1.373 296 I CB -0.447 37.257 38.000 -0.493 0.000 1.055 296 I HN 0.446 nan 8.210 nan 0.000 0.418 297 H N -0.927 117.997 119.070 -0.244 0.000 2.418 297 H HA 0.084 4.639 4.556 -0.002 0.000 0.300 297 H C 1.770 177.116 175.328 0.030 0.000 1.041 297 H CA 0.999 56.972 56.048 -0.126 0.000 1.364 297 H CB 0.135 29.673 29.762 -0.373 0.000 1.439 297 H HN 0.229 nan 8.280 nan 0.000 0.540 298 F N 1.010 120.790 119.950 -0.284 0.000 2.754 298 F HA 0.083 4.608 4.527 -0.003 0.000 0.297 298 F C 1.364 177.045 175.800 -0.197 0.000 1.122 298 F CA -0.210 57.469 58.000 -0.536 0.000 1.400 298 F CB 0.102 38.127 39.000 -1.624 0.000 1.117 298 F HN 0.042 nan 8.300 nan 0.000 0.587 299 D N -0.086 120.416 120.400 0.170 0.000 2.685 299 D HA 0.058 4.697 4.640 -0.002 0.000 0.257 299 D C 2.062 178.432 176.300 0.117 0.000 1.472 299 D CA 0.431 54.568 54.000 0.229 0.000 1.125 299 D CB -0.087 40.873 40.800 0.266 0.000 0.969 299 D HN -0.049 nan 8.370 nan 0.000 0.281 300 K N 0.670 121.107 120.400 0.063 0.000 2.097 300 K HA -0.007 4.312 4.320 -0.002 0.000 0.205 300 K C 2.013 178.610 176.600 -0.005 0.000 1.050 300 K CA 0.978 57.279 56.287 0.023 0.000 0.938 300 K CB -0.300 32.199 32.500 -0.003 0.000 0.718 300 K HN 0.139 nan 8.250 nan 0.000 0.442 301 G N 2.120 110.915 108.800 -0.009 0.000 2.446 301 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.217 301 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.217 301 G C 1.473 176.370 174.900 -0.005 0.000 1.168 301 G CA 0.708 45.786 45.100 -0.037 0.000 0.771 301 G HN 0.204 nan 8.290 nan 0.000 0.551 302 L N 0.788 122.064 121.223 0.088 0.000 2.042 302 L HA -0.044 4.295 4.340 -0.002 0.000 0.210 302 L C 2.602 179.527 176.870 0.092 0.000 1.076 302 L CA 2.333 57.246 54.840 0.121 0.000 0.749 302 L CB -0.704 41.442 42.059 0.145 0.000 0.893 302 L HN 0.419 nan 8.230 nan 0.000 0.432 303 E N -0.540 119.700 120.200 0.067 0.000 2.077 303 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 303 E C 2.243 178.865 176.600 0.037 0.000 0.989 303 E CA 1.596 58.031 56.400 0.058 0.000 0.800 303 E CB -0.275 29.454 29.700 0.048 0.000 0.746 303 E HN 0.531 nan 8.360 nan 0.000 0.452 304 L N 0.785 121.999 121.223 -0.014 0.000 2.131 304 L HA -0.078 4.261 4.340 -0.002 0.000 0.206 304 L C 1.696 178.560 176.870 -0.009 0.000 1.087 304 L CA 0.691 55.504 54.840 -0.046 0.000 0.767 304 L CB -0.073 41.887 42.059 -0.165 0.000 0.917 304 L HN 0.115 nan 8.230 nan 0.000 0.441 305 N N -1.084 117.606 118.700 -0.016 0.000 2.273 305 N HA 0.105 4.843 4.740 -0.002 0.000 0.192 305 N C 1.392 177.022 175.510 0.199 0.000 1.132 305 N CA 1.007 54.091 53.050 0.056 0.000 0.887 305 N CB 1.376 39.796 38.487 -0.111 0.000 1.048 305 N HN 0.303 nan 8.380 nan 0.000 0.490 306 G N 0.902 109.820 108.800 0.197 0.000 2.217 306 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.246 306 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.246 306 G C -0.001 175.177 174.900 0.464 0.000 0.990 306 G CA 0.633 45.923 45.100 0.317 0.000 0.627 306 G HN 0.439 nan 8.290 nan 0.000 0.522 307 F N -1.641 118.537 119.950 0.380 0.000 2.711 307 F HA 0.794 5.320 4.527 -0.002 0.000 0.313 307 F C -0.033 176.059 175.800 0.487 0.000 1.141 307 F CA -1.057 57.197 58.000 0.424 0.000 0.941 307 F CB 0.967 40.285 39.000 0.529 0.000 1.349 307 F HN 0.638 nan 8.300 nan 0.000 0.464 308 G N -0.083 109.095 108.800 0.629 0.000 2.591 308 G HA2 0.524 4.483 3.960 -0.002 0.000 0.306 308 G HA3 0.524 4.483 3.960 -0.002 0.000 0.306 308 G C -2.980 172.422 174.900 0.838 0.000 1.334 308 G CA -0.796 44.693 45.100 0.648 0.000 0.981 308 G HN 1.035 nan 8.290 nan 0.000 0.491 309 W N 2.695 124.201 121.300 0.343 0.000 3.042 309 W HA 0.631 5.289 4.660 -0.002 0.000 0.337 309 W C -1.904 174.349 176.519 -0.443 0.000 1.086 309 W CA -1.006 56.263 57.345 -0.126 0.000 1.236 309 W CB 1.808 30.922 29.460 -0.577 0.000 1.381 309 W HN 0.442 nan 8.180 nan 0.000 0.472 310 V N 5.771 125.136 119.914 -0.914 0.000 2.495 310 V HA 0.859 4.978 4.120 -0.002 0.000 0.298 310 V C -0.004 175.391 176.094 -1.165 0.000 1.031 310 V CA -0.728 60.907 62.300 -1.109 0.000 0.871 310 V CB 1.097 32.491 31.823 -0.716 0.000 0.988 310 V HN 0.744 nan 8.190 nan 0.000 0.432 311 A N 4.150 126.270 122.820 -1.167 0.000 2.337 311 A HA 0.913 5.231 4.320 -0.002 0.000 0.329 311 A C -0.556 176.824 177.584 -0.341 0.000 1.146 311 A CA -0.544 51.041 52.037 -0.753 0.000 0.800 311 A CB 1.320 19.866 19.000 -0.757 0.000 1.220 311 A HN 0.710 nan 8.150 nan 0.000 0.472 312 N N 0.262 118.891 118.700 -0.117 0.000 2.484 312 N HA 0.593 5.331 4.740 -0.002 0.000 0.269 312 N C -1.878 173.594 175.510 -0.064 0.000 1.237 312 N CA -0.401 52.600 53.050 -0.083 0.000 0.838 312 N CB 1.504 40.027 38.487 0.060 0.000 1.593 312 N HN 0.519 nan 8.380 nan 0.000 0.485 313 I N 1.387 121.803 120.570 -0.257 0.000 2.478 313 I HA 0.397 4.566 4.170 -0.002 0.000 0.287 313 I C -1.186 175.123 176.117 0.320 0.000 1.042 313 I CA -0.579 60.650 61.300 -0.118 0.000 1.067 313 I CB 1.555 39.197 38.000 -0.597 0.000 1.233 313 I HN 0.329 nan 8.210 nan 0.000 0.431 314 W N 4.466 125.779 121.300 0.020 0.000 2.471 314 W HA 0.480 5.138 4.660 -0.003 0.000 0.318 314 W C -0.117 176.438 176.519 0.060 0.000 1.034 314 W CA -0.759 56.628 57.345 0.069 0.000 1.224 314 W CB 1.199 30.685 29.460 0.043 0.000 1.335 314 W HN 0.294 nan 8.180 nan 0.000 0.452 315 E N 1.378 121.736 120.200 0.264 0.000 2.289 315 E HA 0.370 4.718 4.350 -0.002 0.000 0.278 315 E C 1.148 177.866 176.600 0.198 0.000 1.032 315 E CA 0.013 56.521 56.400 0.180 0.000 0.854 315 E CB 1.183 30.984 29.700 0.170 0.000 1.046 315 E HN 0.472 nan 8.360 nan 0.000 0.409 316 A N 3.673 126.594 122.820 0.168 0.000 1.948 316 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 316 A C 1.112 178.723 177.584 0.045 0.000 1.177 316 A CA 1.574 53.701 52.037 0.149 0.000 0.636 316 A CB -0.681 18.433 19.000 0.189 0.000 0.815 316 A HN 0.705 nan 8.150 nan 0.000 0.449 320 H N 1.075 120.043 119.070 -0.170 0.000 2.363 320 H HA -0.013 4.542 4.556 -0.002 0.000 0.301 320 H C 2.064 177.052 175.328 -0.568 0.000 1.074 320 H CA 2.404 58.229 56.048 -0.373 0.000 1.354 320 H CB 0.392 29.867 29.762 -0.477 0.000 1.397 320 H HN 0.559 nan 8.280 nan 0.000 0.516 321 E N -1.085 118.813 120.200 -0.503 0.000 2.106 321 E HA -0.128 4.221 4.350 -0.002 0.000 0.192 321 E C 0.560 176.652 176.600 -0.846 0.000 0.984 321 E CA 1.308 57.203 56.400 -0.840 0.000 0.806 321 E CB 0.103 29.269 29.700 -0.890 0.000 0.750 321 E HN 0.493 nan 8.360 nan 0.000 0.458 322 F N -0.990 118.888 119.950 -0.120 0.000 2.746 322 F HA 0.397 4.922 4.527 -0.003 0.000 0.313 322 F C 0.552 176.302 175.800 -0.084 0.000 1.095 322 F CA 0.509 58.462 58.000 -0.079 0.000 1.224 322 F CB 1.615 40.596 39.000 -0.031 0.000 1.060 322 F HN 0.055 nan 8.300 nan 0.000 0.584 323 G N 1.053 109.863 108.800 0.015 0.000 2.885 323 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.685 323 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.685 323 G C 0.252 175.167 174.900 0.026 0.000 1.216 323 G CA -0.335 44.754 45.100 -0.018 0.000 0.790 323 G HN 0.163 nan 8.290 nan 0.000 0.631 324 K N 0.107 120.507 120.400 -0.001 0.000 2.057 324 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 324 K C 1.780 178.403 176.600 0.038 0.000 1.050 324 K CA 1.972 58.273 56.287 0.024 0.000 0.935 324 K CB -0.094 32.408 32.500 0.004 0.000 0.715 324 K HN 0.475 nan 8.250 nan 0.000 0.439 325 D N 0.899 121.313 120.400 0.024 0.000 2.117 325 D HA -0.156 4.483 4.640 -0.002 0.000 0.198 325 D C 1.906 178.230 176.300 0.040 0.000 0.982 325 D CA 0.713 54.728 54.000 0.026 0.000 0.828 325 D CB -0.239 40.569 40.800 0.014 0.000 0.967 325 D HN 0.144 nan 8.370 nan 0.000 0.464 326 L N 0.843 122.095 121.223 0.049 0.000 1.989 326 L HA -0.165 4.174 4.340 -0.002 0.000 0.211 326 L C 2.013 178.928 176.870 0.076 0.000 1.071 326 L CA 1.484 56.359 54.840 0.059 0.000 0.749 326 L CB -0.368 41.731 42.059 0.067 0.000 0.890 326 L HN -0.035 nan 8.230 nan 0.000 0.431 327 I N -1.151 119.487 120.570 0.114 0.000 2.286 327 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 327 I C 2.634 178.873 176.117 0.203 0.000 1.104 327 I CA 1.055 62.466 61.300 0.186 0.000 1.397 327 I CB -1.663 36.477 38.000 0.235 0.000 1.072 327 I HN 0.381 nan 8.210 nan 0.000 0.417 328 C N 0.870 120.243 119.300 0.122 0.000 2.440 328 C HA -0.145 4.314 4.460 -0.002 0.000 0.278 328 C C 2.451 177.462 174.990 0.035 0.000 1.295 328 C CA 0.537 59.599 59.018 0.073 0.000 1.738 328 C CB -0.874 26.895 27.740 0.048 0.000 1.987 328 C HN 0.486 nan 8.230 nan 0.000 0.492 329 D N 1.152 121.569 120.400 0.029 0.000 2.117 329 D HA 0.017 4.655 4.640 -0.002 0.000 0.197 329 D C 1.420 177.699 176.300 -0.035 0.000 0.987 329 D CA 1.255 55.255 54.000 0.000 0.000 0.829 329 D CB -0.508 40.298 40.800 0.010 0.000 0.961 329 D HN 0.515 nan 8.370 nan 0.000 0.460 335 V N 2.218 122.028 119.914 -0.172 0.000 2.307 335 V HA -0.245 3.874 4.120 -0.002 0.000 0.245 335 V C 2.510 178.449 176.094 -0.260 0.000 1.045 335 V CA 3.544 65.530 62.300 -0.524 0.000 1.024 335 V CB -1.546 29.799 31.823 -0.796 0.000 0.651 335 V HN 0.448 nan 8.190 nan 0.000 0.449 336 T N -1.280 113.186 114.554 -0.147 0.000 2.821 336 T HA -0.088 4.261 4.350 -0.002 0.000 0.267 336 T C 1.960 176.678 174.700 0.031 0.000 1.046 336 T CA 1.552 63.600 62.100 -0.086 0.000 1.139 336 T CB -0.786 68.034 68.868 -0.080 0.000 0.871 336 T HN 0.466 nan 8.240 nan 0.000 0.454 337 G N 1.068 109.967 108.800 0.165 0.000 2.408 337 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.217 337 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.217 337 G C 1.702 176.755 174.900 0.254 0.000 1.150 337 G CA 1.249 46.521 45.100 0.287 0.000 0.776 337 G HN 0.533 nan 8.290 nan 0.000 0.542 338 T N 1.151 115.893 114.554 0.314 0.000 2.708 338 T HA -0.058 4.291 4.350 -0.002 0.000 0.266 338 T C 2.382 177.286 174.700 0.340 0.000 1.037 338 T CA 1.200 63.576 62.100 0.459 0.000 1.146 338 T CB -0.085 69.031 68.868 0.413 0.000 0.865 338 T HN 0.109 nan 8.240 nan 0.000 0.435 339 K N 1.112 121.610 120.400 0.163 0.000 2.148 339 K HA -0.026 4.293 4.320 -0.002 0.000 0.204 339 K C 2.252 178.863 176.600 0.018 0.000 1.050 339 K CA 0.912 57.242 56.287 0.070 0.000 0.942 339 K CB -0.320 32.153 32.500 -0.045 0.000 0.724 339 K HN 0.554 nan 8.250 nan 0.000 0.446 340 E N 1.032 121.233 120.200 0.002 0.000 2.072 340 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 340 E C 2.173 178.704 176.600 -0.115 0.000 0.985 340 E CA 1.029 57.402 56.400 -0.045 0.000 0.801 340 E CB 0.103 29.786 29.700 -0.029 0.000 0.750 340 E HN 0.157 nan 8.360 nan 0.000 0.452 341 R N -0.864 119.513 120.500 -0.205 0.000 2.127 341 R HA -0.022 4.317 4.340 -0.002 0.000 0.217 341 R C 0.082 176.023 176.300 -0.599 0.000 1.074 341 R CA 0.695 56.467 56.100 -0.546 0.000 0.991 341 R CB 0.315 30.009 30.300 -1.009 0.000 0.895 341 R HN 0.186 nan 8.270 nan 0.000 0.450 342 W N 1.035 122.336 121.300 0.001 0.000 2.291 342 W HA 0.329 4.988 4.660 -0.002 0.000 0.288 342 W C -2.325 174.116 176.519 -0.129 0.000 0.976 342 W CA -2.125 55.173 57.345 -0.078 0.000 1.744 342 W CB 1.400 30.780 29.460 -0.133 0.000 1.815 342 W HN 0.031 nan 8.180 nan 0.000 0.396 343 P HA -0.112 nan 4.420 nan 0.000 0.223 343 P C 0.738 177.984 177.300 -0.090 0.000 1.151 343 P CA 1.500 64.583 63.100 -0.029 0.000 0.787 343 P CB 0.475 32.151 31.700 -0.041 0.000 0.788 344 D N -1.257 119.064 120.400 -0.132 0.000 2.340 344 D HA 0.029 4.668 4.640 -0.002 0.000 0.217 344 D C 0.204 176.192 176.300 -0.521 0.000 1.081 344 D CA 0.356 54.191 54.000 -0.275 0.000 0.842 344 D CB -0.461 40.219 40.800 -0.200 0.000 0.934 344 D HN 0.082 nan 8.370 nan 0.000 0.511 345 T N 1.600 115.916 114.554 -0.396 0.000 2.908 345 T HA -0.029 4.320 4.350 -0.002 0.000 0.301 345 T C 0.323 174.729 174.700 -0.489 0.000 1.019 345 T CA 0.294 62.079 62.100 -0.525 0.000 1.152 345 T CB 0.484 69.104 68.868 -0.412 0.000 0.966 345 T HN 0.126 nan 8.240 nan 0.000 0.540 346 H N 2.612 121.477 119.070 -0.342 0.000 2.552 346 H HA 0.239 4.794 4.556 -0.002 0.000 0.311 346 H C -0.539 174.742 175.328 -0.077 0.000 1.071 346 H CA -0.586 55.385 56.048 -0.129 0.000 1.307 346 H CB 0.430 30.103 29.762 -0.149 0.000 1.416 346 H HN 0.467 nan 8.280 nan 0.000 0.464 347 F N 3.494 123.484 119.950 0.066 0.000 2.375 347 F HA 0.190 4.717 4.527 -0.000 0.000 0.362 347 F C 0.701 176.612 175.800 0.185 0.000 1.129 347 F CA -0.540 57.512 58.000 0.086 0.000 1.154 347 F CB 0.622 39.591 39.000 -0.052 0.000 1.205 347 F HN 0.247 nan 8.300 nan 0.000 0.513 348 V N -0.193 119.892 119.914 0.284 0.000 3.141 348 V HA 0.756 4.875 4.120 -0.002 0.000 0.312 348 V C 0.021 176.210 176.094 0.158 0.000 1.157 348 V CA -1.012 61.432 62.300 0.240 0.000 1.041 348 V CB 1.419 33.399 31.823 0.262 0.000 1.071 348 V HN 0.608 nan 8.190 nan 0.000 0.441 349 T N -1.186 113.457 114.554 0.148 0.000 2.860 349 T HA 0.328 4.677 4.350 -0.002 0.000 0.299 349 T C 0.669 175.448 174.700 0.132 0.000 1.045 349 T CA 0.328 62.516 62.100 0.147 0.000 1.071 349 T CB 0.313 69.282 68.868 0.168 0.000 0.985 349 T HN 0.542 nan 8.240 nan 0.000 0.537 350 F N 1.938 121.922 119.950 0.056 0.000 2.091 350 F HA 0.044 4.569 4.527 -0.003 0.000 0.299 350 F C 2.786 178.596 175.800 0.016 0.000 1.103 350 F CA 2.288 60.317 58.000 0.047 0.000 1.228 350 F CB -1.034 37.965 39.000 -0.002 0.000 0.984 350 F HN 0.830 nan 8.300 nan 0.000 0.477 351 G N -0.915 108.003 108.800 0.196 0.000 2.418 351 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.217 351 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.217 351 G C 1.554 176.465 174.900 0.018 0.000 1.158 351 G CA 0.851 46.001 45.100 0.084 0.000 0.771 351 G HN 0.353 nan 8.290 nan 0.000 0.545 352 E N -0.541 119.684 120.200 0.042 0.000 2.051 352 E HA -0.111 4.237 4.350 -0.002 0.000 0.192 352 E C 2.085 178.618 176.600 -0.113 0.000 0.991 352 E CA 0.831 57.228 56.400 -0.005 0.000 0.799 352 E CB -0.224 29.506 29.700 0.052 0.000 0.748 352 E HN 0.451 nan 8.360 nan 0.000 0.449 353 F N 1.154 120.946 119.950 -0.263 0.000 2.102 353 F HA -0.081 4.445 4.527 -0.002 0.000 0.298 353 F C 2.145 177.649 175.800 -0.493 0.000 1.105 353 F CA 1.842 59.534 58.000 -0.513 0.000 1.239 353 F CB -0.717 37.897 39.000 -0.643 0.000 0.991 353 F HN -0.050 nan 8.300 nan 0.000 0.474 354 G N -0.017 108.463 108.800 -0.533 0.000 2.442 354 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.219 354 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.219 354 G C 1.548 176.232 174.900 -0.360 0.000 1.141 354 G CA 0.899 45.679 45.100 -0.533 0.000 0.763 354 G HN 0.368 nan 8.290 nan 0.000 0.554 355 E N 0.251 120.303 120.200 -0.247 0.000 2.152 355 E HA 0.035 4.384 4.350 -0.002 0.000 0.192 355 E C 2.688 179.158 176.600 -0.216 0.000 0.983 355 E CA 0.180 56.488 56.400 -0.155 0.000 0.818 355 E CB -0.191 29.458 29.700 -0.085 0.000 0.758 355 E HN 0.440 nan 8.360 nan 0.000 0.467 356 L N -0.679 120.334 121.223 -0.350 0.000 2.046 356 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 356 L C 2.392 179.020 176.870 -0.403 0.000 1.077 356 L CA 1.276 55.885 54.840 -0.385 0.000 0.747 356 L CB -0.400 41.348 42.059 -0.517 0.000 0.896 356 L HN 0.230 nan 8.230 nan 0.000 0.432 357 W N 0.990 121.820 121.300 -0.784 0.000 2.355 357 W HA -0.224 4.435 4.660 -0.002 0.000 0.309 357 W C 2.898 179.287 176.519 -0.217 0.000 1.206 357 W CA 1.648 58.627 57.345 -0.609 0.000 1.284 357 W CB -0.048 28.829 29.460 -0.973 0.000 1.145 357 W HN -0.047 nan 8.180 nan 0.000 0.502 358 R N 0.993 121.516 120.500 0.038 0.000 2.152 358 R HA -0.181 4.158 4.340 -0.002 0.000 0.232 358 R C 2.279 178.552 176.300 -0.045 0.000 1.117 358 R CA 1.762 57.913 56.100 0.085 0.000 0.981 358 R CB -0.449 29.934 30.300 0.138 0.000 0.870 358 R HN 0.143 nan 8.270 nan 0.000 0.451 359 K N -0.067 120.258 120.400 -0.125 0.000 2.097 359 K HA -0.232 4.087 4.320 -0.002 0.000 0.206 359 K C 1.998 178.477 176.600 -0.201 0.000 1.049 359 K CA 1.799 58.002 56.287 -0.140 0.000 0.933 359 K CB 0.100 32.514 32.500 -0.143 0.000 0.717 359 K HN 0.149 nan 8.250 nan 0.000 0.442 360 Q N -0.868 118.742 119.800 -0.317 0.000 2.226 360 Q HA 0.019 4.358 4.340 -0.002 0.000 0.199 360 Q C -0.562 175.048 176.000 -0.651 0.000 0.945 360 Q CA 0.740 56.243 55.803 -0.500 0.000 0.861 360 Q CB 0.346 28.693 28.738 -0.652 0.000 0.953 360 Q HN 0.229 nan 8.270 nan 0.000 0.490 361 Y N 0.497 120.479 120.300 -0.530 0.000 2.334 361 Y HA 0.381 4.930 4.550 -0.002 0.000 0.336 361 Y C 0.377 176.194 175.900 -0.138 0.000 0.960 361 Y CA -0.800 57.001 58.100 -0.499 0.000 1.164 361 Y CB 1.636 39.332 38.460 -1.274 0.000 1.155 361 Y HN -0.127 nan 8.280 nan 0.000 0.478 362 K N 0.985 121.476 120.400 0.152 0.000 2.360 362 K HA 0.208 4.527 4.320 -0.002 0.000 0.196 362 K C 0.159 176.850 176.600 0.152 0.000 1.049 362 K CA 0.255 56.641 56.287 0.165 0.000 1.049 362 K CB 0.648 33.141 32.500 -0.012 0.000 0.881 362 K HN 0.636 nan 8.250 nan 0.000 0.542 363 S N -0.686 115.206 115.700 0.321 0.000 2.656 363 S HA 0.351 4.819 4.470 -0.002 0.000 0.273 363 S C -0.021 174.928 174.600 0.581 0.000 1.168 363 S CA -0.782 57.628 58.200 0.350 0.000 0.817 363 S CB 1.024 64.253 63.200 0.048 0.000 1.146 363 S HN -0.097 nan 8.310 nan 0.000 0.475 364 N N 0.902 119.927 118.700 0.543 0.000 2.521 364 N HA 0.068 4.807 4.740 -0.002 0.000 0.188 364 N C 0.026 175.378 175.510 -0.263 0.000 1.146 364 N CA 0.409 53.619 53.050 0.267 0.000 0.893 364 N CB -0.297 38.432 38.487 0.404 0.000 0.975 364 N HN 0.553 nan 8.380 nan 0.000 0.451 365 D N 0.541 120.911 120.400 -0.050 0.000 2.347 365 D HA -0.049 4.589 4.640 -0.002 0.000 0.215 365 D C 0.534 176.794 176.300 -0.067 0.000 0.976 365 D CA 0.636 54.581 54.000 -0.092 0.000 0.884 365 D CB 0.175 40.961 40.800 -0.024 0.000 0.915 365 D HN 0.162 nan 8.370 nan 0.000 0.526 366 D N -0.311 120.114 120.400 0.042 0.000 2.349 366 D HA 0.002 4.641 4.640 -0.002 0.000 0.215 366 D C 0.679 177.215 176.300 0.394 0.000 1.016 366 D CA 0.107 54.231 54.000 0.206 0.000 0.870 366 D CB 0.332 41.308 40.800 0.293 0.000 0.917 366 D HN 0.419 nan 8.370 nan 0.000 0.524 367 W N 0.243 121.671 121.300 0.213 0.000 2.882 367 W HA 0.642 5.302 4.660 -0.001 0.000 0.345 367 W C -0.986 175.444 176.519 -0.149 0.000 1.125 367 W CA -0.906 56.443 57.345 0.006 0.000 1.167 367 W CB 0.945 30.247 29.460 -0.262 0.000 1.431 367 W HN -0.359 nan 8.180 nan 0.000 0.543 368 N N 1.966 120.708 118.700 0.070 0.000 2.752 368 N HA 0.199 4.938 4.740 -0.002 0.000 0.268 368 N C -2.326 173.255 175.510 0.119 0.000 1.190 368 N CA -0.291 52.813 53.050 0.090 0.000 0.897 368 N CB 0.693 39.274 38.487 0.158 0.000 1.515 368 N HN 0.364 nan 8.380 nan 0.000 0.567 369 Y N 1.605 122.116 120.300 0.352 0.000 2.361 369 Y HA 0.595 5.144 4.550 -0.002 0.000 0.332 369 Y C 0.718 176.475 175.900 -0.237 0.000 1.101 369 Y CA -0.561 57.531 58.100 -0.013 0.000 1.137 369 Y CB 1.353 39.791 38.460 -0.037 0.000 1.207 369 Y HN 0.150 nan 8.280 nan 0.000 0.463 370 R N 2.388 122.620 120.500 -0.446 0.000 2.686 370 R HA 0.701 5.040 4.340 -0.002 0.000 0.283 370 R C -1.905 173.754 176.300 -1.067 0.000 0.978 370 R CA -0.806 54.920 56.100 -0.624 0.000 0.897 370 R CB 1.882 31.928 30.300 -0.424 0.000 1.192 370 R HN 0.500 nan 8.270 nan 0.000 0.457 371 F N 0.577 120.315 119.950 -0.354 0.000 2.588 371 F HA 0.591 5.117 4.527 -0.002 0.000 0.310 371 F C -0.599 175.039 175.800 -0.271 0.000 1.082 371 F CA -1.028 56.801 58.000 -0.284 0.000 0.929 371 F CB 2.169 41.031 39.000 -0.231 0.000 1.254 371 F HN 0.107 nan 8.300 nan 0.000 0.455 372 V N 2.096 122.016 119.914 0.009 0.000 2.709 372 V HA 0.648 4.767 4.120 -0.002 0.000 0.308 372 V C -1.473 174.649 176.094 0.046 0.000 1.062 372 V CA -0.145 62.145 62.300 -0.016 0.000 0.901 372 V CB 1.905 33.690 31.823 -0.064 0.000 1.003 372 V HN 0.894 nan 8.190 nan 0.000 0.425 373 E N 5.635 125.883 120.200 0.081 0.000 2.308 373 E HA 0.538 4.887 4.350 -0.002 0.000 0.275 373 E C -1.274 175.411 176.600 0.141 0.000 0.890 373 E CA -0.814 55.658 56.400 0.119 0.000 0.754 373 E CB 2.259 32.088 29.700 0.214 0.000 1.207 373 E HN 0.746 nan 8.360 nan 0.000 0.426 374 R N 1.261 121.855 120.500 0.158 0.000 2.668 374 R HA 0.477 4.815 4.340 -0.002 0.000 0.279 374 R C 0.292 176.777 176.300 0.309 0.000 0.976 374 R CA -0.541 55.688 56.100 0.216 0.000 0.978 374 R CB 1.565 31.938 30.300 0.121 0.000 1.133 374 R HN 0.567 nan 8.270 nan 0.000 0.484 375 G N -0.071 108.892 108.800 0.271 0.000 2.491 375 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.238 375 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.238 375 G C 0.971 175.859 174.900 -0.019 0.000 1.277 375 G CA -0.232 44.952 45.100 0.139 0.000 0.851 375 G HN 0.699 nan 8.290 nan 0.000 0.573 376 S N 0.611 116.047 115.700 -0.438 0.000 2.447 376 S HA 0.150 4.619 4.470 -0.002 0.000 0.233 376 S C 2.028 176.550 174.600 -0.130 0.000 1.006 376 S CA 1.046 58.914 58.200 -0.552 0.000 0.957 376 S CB -0.174 62.559 63.200 -0.778 0.000 0.773 376 S HN 2.340 nan 8.310 nan 0.000 0.507 377 G N 0.504 109.272 108.800 -0.054 0.000 2.159 377 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.256 377 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.256 377 G C -0.161 174.721 174.900 -0.029 0.000 0.977 377 G CA 0.344 45.449 45.100 0.009 0.000 0.652 377 G HN 0.574 nan 8.290 nan 0.000 0.531 378 L N -0.095 121.095 121.223 -0.053 0.000 2.341 378 L HA 0.663 5.002 4.340 -0.002 0.000 0.278 378 L C 1.485 178.293 176.870 -0.103 0.000 1.005 378 L CA -0.256 54.532 54.840 -0.086 0.000 0.818 378 L CB 1.374 43.475 42.059 0.070 0.000 1.259 378 L HN 0.875 nan 8.230 nan 0.000 0.418 379 G N 2.759 111.362 108.800 -0.328 0.000 2.611 379 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.301 379 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.301 379 G C 0.420 175.161 174.900 -0.264 0.000 1.233 379 G CA 0.544 45.491 45.100 -0.256 0.000 0.993 379 G HN 0.925 nan 8.290 nan 0.000 0.553 380 D N 0.230 120.498 120.400 -0.221 0.000 2.319 380 D HA 0.205 4.844 4.640 -0.002 0.000 0.230 380 D C 1.157 176.998 176.300 -0.766 0.000 1.094 380 D CA 0.927 54.490 54.000 -0.728 0.000 0.856 380 D CB 0.100 40.821 40.800 -0.133 0.000 0.915 380 D HN 0.463 nan 8.370 nan 0.000 0.517 381 S N 0.569 116.040 115.700 -0.382 0.000 3.869 381 S HA 0.115 4.584 4.470 -0.002 0.000 0.241 381 S C -0.677 173.811 174.600 -0.187 0.000 1.363 381 S CA -0.692 57.388 58.200 -0.200 0.000 0.894 381 S CB -1.007 62.131 63.200 -0.103 0.000 1.519 381 S HN 0.033 nan 8.310 nan 0.000 0.470 382 Y N 3.408 123.737 120.300 0.050 0.000 2.526 382 Y HA 0.056 4.605 4.550 -0.002 0.000 0.330 382 Y C 1.768 177.674 175.900 0.010 0.000 1.156 382 Y CA -0.507 57.599 58.100 0.009 0.000 1.419 382 Y CB 0.222 38.669 38.460 -0.023 0.000 1.250 382 Y HN 0.631 nan 8.280 nan 0.000 0.540 383 N N 1.602 120.391 118.700 0.148 0.000 2.381 383 N HA -0.201 4.538 4.740 -0.002 0.000 0.182 383 N C 0.758 176.262 175.510 -0.009 0.000 1.025 383 N CA 1.471 54.609 53.050 0.147 0.000 0.888 383 N CB -0.573 38.028 38.487 0.191 0.000 0.965 383 N HN 0.731 nan 8.380 nan 0.000 0.438 384 N N 0.493 118.918 118.700 -0.458 0.000 2.461 384 N HA -0.042 4.697 4.740 -0.002 0.000 0.188 384 N C -0.154 175.051 175.510 -0.508 0.000 1.134 384 N CA 0.049 52.359 53.050 -1.233 0.000 0.878 384 N CB 0.076 37.875 38.487 -1.146 0.000 0.972 384 N HN 0.281 nan 8.380 nan 0.000 0.456 385 L N 0.815 122.049 121.223 0.019 0.000 2.309 385 L HA 0.373 4.712 4.340 -0.002 0.000 0.282 385 L C 0.027 177.125 176.870 0.379 0.000 1.036 385 L CA -0.596 54.359 54.840 0.192 0.000 0.806 385 L CB 1.701 43.853 42.059 0.154 0.000 1.220 385 L HN 0.095 nan 8.230 nan 0.000 0.429 386 E N 3.772 124.180 120.200 0.347 0.000 2.191 386 E HA 0.471 4.819 4.350 -0.002 0.000 0.263 386 E C -1.521 175.157 176.600 0.129 0.000 0.881 386 E CA -0.597 55.935 56.400 0.219 0.000 0.757 386 E CB 2.206 32.002 29.700 0.160 0.000 1.147 386 E HN 0.527 nan 8.360 nan 0.000 0.414 387 I N 3.822 124.448 120.570 0.094 0.000 2.441 387 I HA 0.414 4.582 4.170 -0.002 0.000 0.295 387 I C -1.190 174.893 176.117 -0.056 0.000 0.994 387 I CA -0.678 60.628 61.300 0.009 0.000 1.144 387 I CB 0.965 38.987 38.000 0.037 0.000 1.314 387 I HN 0.453 nan 8.210 nan 0.000 0.445 388 K N 6.339 126.648 120.400 -0.151 0.000 2.376 388 K HA 0.351 4.670 4.320 -0.002 0.000 0.257 388 K C -1.903 174.472 176.600 -0.376 0.000 0.939 388 K CA -0.478 55.672 56.287 -0.229 0.000 0.809 388 K CB 1.801 34.227 32.500 -0.124 0.000 1.121 388 K HN 0.475 nan 8.250 nan 0.000 0.425 389 W N 2.639 123.669 121.300 -0.449 0.000 2.606 389 W HA 0.471 5.130 4.660 -0.002 0.000 0.332 389 W C -0.435 175.718 176.519 -0.611 0.000 1.052 389 W CA -0.410 56.725 57.345 -0.349 0.000 1.223 389 W CB 1.016 30.221 29.460 -0.424 0.000 1.383 389 W HN 0.438 nan 8.180 nan 0.000 0.524 393 K N -0.507 119.542 120.400 -0.586 0.000 2.152 393 K HA -0.081 4.238 4.320 -0.002 0.000 0.206 393 K C 0.517 177.185 176.600 0.113 0.000 1.048 393 K CA 1.810 57.964 56.287 -0.223 0.000 0.933 393 K CB -0.060 32.325 32.500 -0.193 0.000 0.721 393 K HN 0.602 nan 8.250 nan 0.000 0.447 394 E N -1.014 119.184 120.200 -0.003 0.000 2.364 394 E HA 0.068 4.417 4.350 -0.002 0.000 0.196 394 E C -0.299 176.407 176.600 0.176 0.000 0.990 394 E CA 0.151 56.651 56.400 0.166 0.000 0.886 394 E CB 0.373 30.210 29.700 0.229 0.000 0.866 394 E HN 0.250 nan 8.360 nan 0.000 0.493 395 F N -0.707 119.172 119.950 -0.118 0.000 2.770 395 F HA 0.440 4.966 4.527 -0.002 0.000 0.313 395 F C -1.428 174.276 175.800 -0.160 0.000 1.154 395 F CA -1.621 56.090 58.000 -0.483 0.000 0.923 395 F CB 0.842 39.615 39.000 -0.380 0.000 1.301 395 F HN -0.322 nan 8.300 nan 0.000 0.449 396 R N 1.687 122.178 120.500 -0.014 0.000 2.832 396 R HA 0.937 5.276 4.340 -0.002 0.000 0.271 396 R C -2.193 174.503 176.300 0.660 0.000 0.996 396 R CA -1.085 55.265 56.100 0.418 0.000 0.977 396 R CB 2.306 32.904 30.300 0.496 0.000 1.168 396 R HN 0.983 nan 8.270 nan 0.000 0.482 397 L N 0.978 122.667 121.223 0.776 0.000 2.493 397 L HA 0.732 5.071 4.340 -0.002 0.000 0.265 397 L C -1.761 175.265 176.870 0.261 0.000 0.954 397 L CA -0.338 54.854 54.840 0.587 0.000 0.844 397 L CB 2.338 44.781 42.059 0.639 0.000 1.302 397 L HN 1.000 nan 8.230 nan 0.000 0.405 398 A N 5.669 128.346 122.820 -0.238 0.000 2.343 398 A HA 0.862 5.181 4.320 -0.002 0.000 0.316 398 A C -1.546 175.864 177.584 -0.289 0.000 1.104 398 A CA -0.509 51.090 52.037 -0.729 0.000 0.768 398 A CB 1.076 19.099 19.000 -1.630 0.000 1.213 398 A HN 0.694 nan 8.150 nan 0.000 0.456 399 L N 2.239 123.354 121.223 -0.180 0.000 2.346 399 L HA 0.671 5.009 4.340 -0.002 0.000 0.276 399 L C -0.985 175.851 176.870 -0.056 0.000 1.006 399 L CA -0.853 53.955 54.840 -0.054 0.000 0.817 399 L CB 1.825 43.908 42.059 0.041 0.000 1.272 399 L HN 0.655 nan 8.230 nan 0.000 0.421 400 L N 3.516 124.749 121.223 0.016 0.000 2.386 400 L HA 0.648 4.987 4.340 -0.002 0.000 0.271 400 L C -0.807 176.142 176.870 0.131 0.000 0.993 400 L CA -0.179 54.693 54.840 0.053 0.000 0.819 400 L CB 1.927 44.008 42.059 0.037 0.000 1.294 400 L HN 0.611 nan 8.230 nan 0.000 0.414 401 R N 2.274 122.858 120.500 0.140 0.000 2.621 401 R HA 0.366 4.704 4.340 -0.002 0.000 0.284 401 R C -1.516 174.888 176.300 0.173 0.000 0.998 401 R CA -0.661 55.545 56.100 0.177 0.000 0.895 401 R CB 1.477 31.878 30.300 0.169 0.000 1.195 401 R HN 0.672 nan 8.270 nan 0.000 0.450 402 D N 5.139 125.613 120.400 0.123 0.000 2.453 402 D HA 0.014 4.652 4.640 -0.002 0.000 0.223 402 D C 0.837 177.177 176.300 0.067 0.000 1.183 402 D CA -0.620 53.389 54.000 0.016 0.000 0.933 402 D CB 0.282 41.065 40.800 -0.029 0.000 1.038 402 D HN 0.622 nan 8.370 nan 0.000 0.513 403 W N 3.476 124.804 121.300 0.046 0.000 2.937 403 W HA 0.006 4.665 4.660 -0.002 0.000 0.245 403 W C 0.287 176.921 176.519 0.191 0.000 1.306 403 W CA -0.026 57.378 57.345 0.100 0.000 1.470 403 W CB -0.850 28.668 29.460 0.096 0.000 1.132 403 W HN 0.500 nan 8.180 nan 0.000 0.675 404 H N 1.092 119.832 119.070 -0.549 0.000 2.524 404 H HA 0.029 4.584 4.556 -0.002 0.000 0.282 404 H C 0.173 175.396 175.328 -0.174 0.000 1.016 404 H CA 0.802 56.561 56.048 -0.482 0.000 1.270 404 H CB 0.318 29.764 29.762 -0.527 0.000 1.394 404 H HN -0.163 nan 8.280 nan 0.000 0.568 405 T N 1.635 116.210 114.554 0.036 0.000 2.743 405 T HA 0.278 4.627 4.350 -0.002 0.000 0.292 405 T C 0.203 174.945 174.700 0.070 0.000 0.972 405 T CA -0.658 61.464 62.100 0.037 0.000 0.967 405 T CB 1.208 70.091 68.868 0.025 0.000 0.926 405 T HN 0.289 nan 8.240 nan 0.000 0.459 406 K N 2.812 123.248 120.400 0.060 0.000 2.484 406 K HA 0.094 4.413 4.320 -0.002 0.000 0.280 406 K C 0.997 177.634 176.600 0.062 0.000 1.013 406 K CA -0.184 56.145 56.287 0.070 0.000 1.029 406 K CB -0.591 31.939 32.500 0.050 0.000 0.902 406 K HN 0.776 nan 8.250 nan 0.000 0.481 407 N N -0.511 118.231 118.700 0.069 0.000 2.778 407 N HA -0.153 4.586 4.740 -0.002 0.000 0.249 407 N C 0.036 175.578 175.510 0.053 0.000 1.069 407 N CA 1.338 54.420 53.050 0.053 0.000 0.831 407 N CB -1.632 36.877 38.487 0.036 0.000 1.142 407 N HN 0.789 nan 8.380 nan 0.000 0.573 408 S N 1.666 117.412 115.700 0.076 0.000 2.510 408 S HA 0.285 4.754 4.470 -0.002 0.000 0.279 408 S C -1.683 172.965 174.600 0.081 0.000 1.284 408 S CA -0.849 57.408 58.200 0.094 0.000 1.059 408 S CB 0.822 64.091 63.200 0.114 0.000 0.901 408 S HN 0.127 nan 8.310 nan 0.000 0.491 409 P HA 0.341 nan 4.420 nan 0.000 0.276 409 P C -1.084 176.167 177.300 -0.082 0.000 1.261 409 P CA -0.649 62.398 63.100 -0.087 0.000 0.800 409 P CB 0.577 32.126 31.700 -0.252 0.000 1.066 410 A N 1.039 123.797 122.820 -0.103 0.000 2.388 410 A HA 0.436 4.754 4.320 -0.002 0.000 0.257 410 A C -0.832 176.615 177.584 -0.228 0.000 1.095 410 A CA -0.079 51.934 52.037 -0.040 0.000 0.791 410 A CB -0.420 18.576 19.000 -0.007 0.000 1.029 410 A HN 0.462 nan 8.150 nan 0.000 0.489 411 Y N 0.716 121.001 120.300 -0.024 0.000 2.409 411 Y HA 0.406 4.954 4.550 -0.002 0.000 0.339 411 Y C 0.319 176.186 175.900 -0.054 0.000 1.033 411 Y CA -0.720 57.357 58.100 -0.039 0.000 1.094 411 Y CB 1.797 40.236 38.460 -0.034 0.000 1.210 411 Y HN 0.392 nan 8.280 nan 0.000 0.456 412 V N 5.357 125.311 119.914 0.066 0.000 2.479 412 V HA -0.025 4.094 4.120 -0.002 0.000 0.281 412 V C 1.011 177.129 176.094 0.040 0.000 1.031 412 V CA 0.494 62.802 62.300 0.014 0.000 1.038 412 V CB -0.122 31.681 31.823 -0.032 0.000 0.981 412 V HN 0.833 nan 8.190 nan 0.000 0.478 413 I N 0.085 120.650 120.570 -0.009 0.000 4.070 413 I HA 0.487 4.656 4.170 -0.002 0.000 0.328 413 I C 0.437 176.554 176.117 0.000 0.000 1.298 413 I CA 0.394 61.687 61.300 -0.012 0.000 1.173 413 I CB 0.694 38.674 38.000 -0.034 0.000 1.051 413 I HN 0.528 nan 8.210 nan 0.000 0.409 414 D N 0.894 121.293 120.400 -0.002 0.000 2.977 414 D HA 0.296 4.935 4.640 -0.002 0.000 0.220 414 D C -2.062 174.367 176.300 0.215 0.000 1.267 414 D CA -0.320 53.740 54.000 0.100 0.000 0.884 414 D CB 2.972 43.863 40.800 0.150 0.000 1.667 414 D HN 0.032 nan 8.370 nan 0.000 0.536 415 F N 2.669 122.644 119.950 0.042 0.000 2.745 415 F HA 0.349 4.875 4.527 -0.002 0.000 0.343 415 F C -1.394 174.413 175.800 0.012 0.000 1.196 415 F CA -0.247 57.770 58.000 0.028 0.000 1.021 415 F CB 1.733 40.701 39.000 -0.053 0.000 1.297 415 F HN 0.026 nan 8.300 nan 0.000 0.486 416 T N 6.220 120.526 114.554 -0.413 0.000 2.833 416 T HA 0.458 4.807 4.350 -0.002 0.000 0.297 416 T C -0.171 174.070 174.700 -0.764 0.000 1.015 416 T CA -0.607 61.230 62.100 -0.438 0.000 0.963 416 T CB 0.929 69.689 68.868 -0.181 0.000 0.955 416 T HN 0.465 nan 8.240 nan 0.000 0.449 417 R N 2.010 122.102 120.500 -0.680 0.000 2.357 417 R HA 0.318 4.657 4.340 -0.002 0.000 0.296 417 R C -0.050 176.066 176.300 -0.306 0.000 1.052 417 R CA -0.445 55.337 56.100 -0.530 0.000 0.988 417 R CB 0.738 30.833 30.300 -0.341 0.000 1.025 417 R HN 0.610 nan 8.270 nan 0.000 0.469 418 Y N 0.385 120.682 120.300 -0.005 0.000 2.458 418 Y HA -0.042 4.506 4.550 -0.002 0.000 0.254 418 Y C 1.707 177.638 175.900 0.051 0.000 1.120 418 Y CA -0.126 57.984 58.100 0.017 0.000 1.282 418 Y CB 0.021 38.501 38.460 0.033 0.000 1.109 418 Y HN 0.646 nan 8.280 nan 0.000 0.526 419 D N 0.471 120.983 120.400 0.187 0.000 2.224 419 D HA -0.105 4.533 4.640 -0.002 0.000 0.205 419 D C 0.522 176.893 176.300 0.119 0.000 0.965 419 D CA 0.477 54.569 54.000 0.154 0.000 0.852 419 D CB -0.421 40.465 40.800 0.144 0.000 0.947 419 D HN 0.208 nan 8.370 nan 0.000 0.494 420 L N 0.996 122.274 121.223 0.092 0.000 2.456 420 L HA 0.051 4.389 4.340 -0.002 0.000 0.272 420 L C 0.981 177.912 176.870 0.102 0.000 1.189 420 L CA -0.319 54.568 54.840 0.078 0.000 0.846 420 L CB 0.218 42.303 42.059 0.043 0.000 1.111 420 L HN 0.057 nan 8.230 nan 0.000 0.475 421 Q N 1.822 121.685 119.800 0.104 0.000 2.315 421 Q HA 0.325 4.664 4.340 -0.002 0.000 0.289 421 Q C -0.573 175.513 176.000 0.144 0.000 1.044 421 Q CA -0.087 55.794 55.803 0.129 0.000 0.920 421 Q CB 0.880 29.692 28.738 0.124 0.000 1.214 421 Q HN 0.721 nan 8.270 nan 0.000 0.392 422 A N 4.261 127.182 122.820 0.169 0.000 2.354 422 A HA 0.725 5.044 4.320 -0.002 0.000 0.321 422 A C -1.372 176.377 177.584 0.275 0.000 1.125 422 A CA -0.612 51.519 52.037 0.155 0.000 0.799 422 A CB 1.237 20.292 19.000 0.092 0.000 1.293 422 A HN 0.951 nan 8.150 nan 0.000 0.452 423 H N -0.477 118.713 119.070 0.200 0.000 3.046 423 H HA 0.556 5.110 4.556 -0.002 0.000 0.361 423 H C -1.436 173.997 175.328 0.175 0.000 1.235 423 H CA -0.632 55.520 56.048 0.175 0.000 1.146 423 H CB 0.812 30.620 29.762 0.077 0.000 1.859 423 H HN 0.637 nan 8.280 nan 0.000 0.548 424 E N 1.599 121.843 120.200 0.072 0.000 2.250 424 E HA 0.325 4.674 4.350 -0.002 0.000 0.265 424 E C -2.388 174.013 176.600 -0.332 0.000 1.033 424 E CA -1.905 54.341 56.400 -0.257 0.000 0.888 424 E CB 0.840 30.383 29.700 -0.261 0.000 1.151 424 E HN 0.402 nan 8.360 nan 0.000 0.412 425 P HA -0.015 nan 4.420 nan 0.000 0.267 425 P C -1.011 176.098 177.300 -0.319 0.000 1.200 425 P CA 0.100 62.865 63.100 -0.557 0.000 0.772 425 P CB 0.436 31.615 31.700 -0.868 0.000 0.855 426 A N 2.374 125.105 122.820 -0.149 0.000 2.448 426 A HA 0.049 4.368 4.320 -0.002 0.000 0.239 426 A C 0.261 177.818 177.584 -0.045 0.000 1.080 426 A CA -0.130 51.865 52.037 -0.070 0.000 0.779 426 A CB -0.342 18.631 19.000 -0.044 0.000 1.026 426 A HN 0.501 nan 8.150 nan 0.000 0.499 427 D N 2.024 122.426 120.400 0.003 0.000 2.581 427 D HA 0.149 4.788 4.640 -0.002 0.000 0.238 427 D C -1.527 174.792 176.300 0.031 0.000 1.145 427 D CA 0.089 54.113 54.000 0.041 0.000 0.866 427 D CB 0.378 41.199 40.800 0.035 0.000 1.151 427 D HN 0.370 nan 8.370 nan 0.000 0.500 428 P HA 0.312 nan 4.420 nan 0.000 0.297 428 P C -0.811 176.515 177.300 0.043 0.000 1.307 428 P CA -0.548 62.572 63.100 0.033 0.000 0.773 428 P CB 1.079 32.803 31.700 0.039 0.000 1.265 429 S N -2.943 112.780 115.700 0.038 0.000 2.656 429 S HA 0.486 4.955 4.470 -0.002 0.000 0.273 429 S C -2.493 172.170 174.600 0.105 0.000 1.168 429 S CA -1.214 57.027 58.200 0.068 0.000 0.817 429 S CB 1.191 64.421 63.200 0.050 0.000 1.146 429 S HN 0.081 nan 8.310 nan 0.000 0.475 430 P HA -0.049 nan 4.420 nan 0.000 0.220 430 P C 1.173 178.596 177.300 0.204 0.000 1.148 430 P CA 1.135 64.382 63.100 0.246 0.000 0.803 430 P CB 0.022 31.824 31.700 0.171 0.000 0.782 431 E N 0.981 121.248 120.200 0.112 0.000 2.479 431 E HA -0.059 4.290 4.350 -0.002 0.000 0.193 431 E C 0.236 176.864 176.600 0.047 0.000 1.049 431 E CA 0.531 56.978 56.400 0.079 0.000 0.870 431 E CB -0.223 29.510 29.700 0.054 0.000 0.944 431 E HN 0.309 nan 8.360 nan 0.000 0.492 432 K N 1.198 121.614 120.400 0.027 0.000 2.992 432 K HA 0.411 4.729 4.320 -0.002 0.000 0.178 432 K C -2.881 173.676 176.600 -0.070 0.000 1.122 432 K CA -1.748 54.530 56.287 -0.016 0.000 0.926 432 K CB 1.330 33.823 32.500 -0.011 0.000 1.121 432 K HN -0.165 nan 8.250 nan 0.000 0.610 433 P HA 0.075 nan 4.420 nan 0.000 0.272 433 P C -0.686 176.481 177.300 -0.221 0.000 1.230 433 P CA -0.314 62.572 63.100 -0.357 0.000 0.788 433 P CB 1.001 32.216 31.700 -0.809 0.000 0.949 434 A N 2.164 124.887 122.820 -0.162 0.000 2.328 434 A HA 0.289 4.608 4.320 -0.002 0.000 0.318 434 A C 0.903 178.524 177.584 0.062 0.000 1.347 434 A CA -0.566 51.437 52.037 -0.057 0.000 0.842 434 A CB 0.141 19.108 19.000 -0.055 0.000 1.148 434 A HN 0.419 nan 8.150 nan 0.000 0.499 435 K N 0.715 121.082 120.400 -0.056 0.000 2.361 435 K HA 0.012 4.331 4.320 -0.002 0.000 0.196 435 K C -0.333 176.289 176.600 0.037 0.000 1.039 435 K CA 0.361 56.607 56.287 -0.068 0.000 1.001 435 K CB 0.395 32.796 32.500 -0.166 0.000 0.795 435 K HN 0.634 nan 8.250 nan 0.000 0.495 436 D N -0.562 119.870 120.400 0.054 0.000 2.472 436 D HA 0.075 4.713 4.640 -0.002 0.000 0.234 436 D C -0.715 175.627 176.300 0.071 0.000 1.088 436 D CA -0.555 53.479 54.000 0.056 0.000 0.882 436 D CB 0.306 41.104 40.800 -0.004 0.000 1.037 436 D HN -0.007 nan 8.370 nan 0.000 0.520 437 W N 2.423 123.714 121.300 -0.015 0.000 3.123 437 W HA 0.163 4.822 4.660 -0.001 0.000 0.383 437 W C 0.859 177.539 176.519 0.269 0.000 1.102 437 W CA -0.476 56.959 57.345 0.149 0.000 1.865 437 W CB -0.308 29.281 29.460 0.215 0.000 1.111 437 W HN 0.267 nan 8.180 nan 0.000 0.621 438 S N 1.103 116.977 115.700 0.290 0.000 2.560 438 S HA 0.207 4.676 4.470 -0.002 0.000 0.284 438 S C -0.409 174.248 174.600 0.095 0.000 1.327 438 S CA -0.441 57.870 58.200 0.185 0.000 1.055 438 S CB 1.240 64.519 63.200 0.132 0.000 0.868 438 S HN 0.121 nan 8.310 nan 0.000 0.506 439 L N 4.032 125.238 121.223 -0.029 0.000 2.264 439 L HA 0.643 4.981 4.340 -0.002 0.000 0.287 439 L C -0.996 175.836 176.870 -0.063 0.000 1.039 439 L CA -0.345 54.392 54.840 -0.171 0.000 0.829 439 L CB -0.198 41.657 42.059 -0.340 0.000 1.211 439 L HN 0.780 nan 8.230 nan 0.000 0.427 440 I N 4.978 125.515 120.570 -0.055 0.000 2.569 440 I HA 0.455 4.623 4.170 -0.002 0.000 0.290 440 I C -0.482 175.610 176.117 -0.041 0.000 1.088 440 I CA -0.384 60.895 61.300 -0.034 0.000 1.047 440 I CB 2.029 40.020 38.000 -0.016 0.000 1.237 440 I HN 0.744 nan 8.210 nan 0.000 0.421 441 N N 4.215 122.887 118.700 -0.046 0.000 3.234 441 N HA 0.209 4.948 4.740 -0.002 0.000 0.237 441 N C 0.825 176.325 175.510 -0.015 0.000 1.372 441 N CA -0.406 52.622 53.050 -0.037 0.000 1.273 441 N CB 0.031 38.485 38.487 -0.055 0.000 0.973 441 N HN 0.068 nan 8.380 nan 0.000 0.898 442 K N 0.620 121.010 120.400 -0.017 0.000 1.967 442 K HA 0.258 4.577 4.320 -0.002 0.000 0.212 442 K C 0.289 176.931 176.600 0.070 0.000 1.044 442 K CA 1.088 57.410 56.287 0.058 0.000 0.942 442 K CB -0.258 32.347 32.500 0.175 0.000 0.726 442 K HN 0.423 nan 8.250 nan 0.000 0.440 443 I N 1.236 121.860 120.570 0.089 0.000 2.569 443 I HA 0.184 4.353 4.170 -0.002 0.000 0.290 443 I C -0.648 175.512 176.117 0.071 0.000 1.088 443 I CA -0.706 60.642 61.300 0.080 0.000 1.047 443 I CB 2.200 40.266 38.000 0.110 0.000 1.237 443 I HN 0.091 nan 8.210 nan 0.000 0.421 444 N N 5.526 124.251 118.700 0.043 0.000 2.284 444 N HA 0.190 4.929 4.740 -0.002 0.000 0.300 444 N C 0.624 176.157 175.510 0.038 0.000 1.047 444 N CA -0.464 52.613 53.050 0.046 0.000 0.821 444 N CB 2.257 40.748 38.487 0.006 0.000 1.337 444 N HN 0.795 nan 8.380 nan 0.000 0.482 445 Q N 2.497 122.346 119.800 0.081 0.000 2.234 445 Q HA -0.117 4.222 4.340 -0.002 0.000 0.206 445 Q C 0.409 176.424 176.000 0.025 0.000 0.980 445 Q CA 1.015 56.864 55.803 0.076 0.000 0.869 445 Q CB -0.006 28.840 28.738 0.180 0.000 0.912 445 Q HN 0.425 nan 8.270 nan 0.000 0.436 446 K N 0.631 121.017 120.400 -0.023 0.000 2.362 446 K HA 0.053 4.372 4.320 -0.002 0.000 0.200 446 K C 1.068 177.622 176.600 -0.076 0.000 1.046 446 K CA 0.846 57.088 56.287 -0.076 0.000 0.952 446 K CB -0.239 32.131 32.500 -0.217 0.000 0.753 446 K HN 0.429 nan 8.250 nan 0.000 0.466 447 A N 0.870 123.656 122.820 -0.058 0.000 2.869 447 A HA -0.175 4.143 4.320 -0.002 0.000 0.280 447 A C 0.899 178.450 177.584 -0.054 0.000 1.458 447 A CA 0.759 52.769 52.037 -0.046 0.000 0.776 447 A CB -2.392 16.584 19.000 -0.041 0.000 1.028 447 A HN 0.305 nan 8.150 nan 0.000 0.547 448 L N -1.724 119.455 121.223 -0.074 0.000 2.477 448 L HA 0.131 4.470 4.340 -0.002 0.000 0.220 448 L C 1.453 178.301 176.870 -0.036 0.000 1.106 448 L CA 0.514 55.316 54.840 -0.063 0.000 0.851 448 L CB -0.062 41.935 42.059 -0.103 0.000 0.994 448 L HN 0.512 nan 8.230 nan 0.000 0.462 449 R N -0.388 120.092 120.500 -0.032 0.000 2.732 449 R HA 0.284 4.623 4.340 -0.002 0.000 0.278 449 R C -1.686 174.605 176.300 -0.015 0.000 0.976 449 R CA -1.839 54.250 56.100 -0.018 0.000 0.963 449 R CB 0.636 30.927 30.300 -0.014 0.000 1.150 449 R HN -0.295 nan 8.270 nan 0.000 0.478 450 P HA -0.243 nan 4.420 nan 0.000 0.218 450 P C 0.827 178.124 177.300 -0.006 0.000 1.148 450 P CA 1.306 64.400 63.100 -0.009 0.000 0.822 450 P CB 0.173 31.869 31.700 -0.007 0.000 0.784 451 Q N -0.902 118.897 119.800 -0.002 0.000 2.488 451 Q HA -0.093 4.245 4.340 -0.002 0.000 0.211 451 Q C 0.612 176.617 176.000 0.008 0.000 0.967 451 Q CA 0.964 56.770 55.803 0.005 0.000 0.926 451 Q CB -0.628 28.116 28.738 0.010 0.000 0.992 451 Q HN 0.210 nan 8.270 nan 0.000 0.506 452 D N 1.450 121.851 120.400 0.000 0.000 2.349 452 D HA 0.008 4.647 4.640 -0.002 0.000 0.224 452 D C -0.096 176.201 176.300 -0.004 0.000 1.029 452 D CA 0.253 54.254 54.000 0.002 0.000 0.879 452 D CB 0.088 40.882 40.800 -0.010 0.000 0.906 452 D HN 0.289 nan 8.370 nan 0.000 0.528 453 K N 2.177 122.571 120.400 -0.009 0.000 2.491 453 K HA 0.030 4.349 4.320 -0.002 0.000 0.279 453 K C -2.483 174.114 176.600 -0.005 0.000 1.026 453 K CA -1.094 55.181 56.287 -0.019 0.000 1.070 453 K CB 0.553 33.042 32.500 -0.019 0.000 0.887 453 K HN -0.189 nan 8.250 nan 0.000 0.481 454 P HA -0.071 nan 4.420 nan 0.000 0.265 454 P C -1.151 176.219 177.300 0.117 0.000 1.193 454 P CA -0.249 62.864 63.100 0.023 0.000 0.765 454 P CB 0.761 32.424 31.700 -0.063 0.000 0.823 455 V N 1.136 121.169 119.914 0.198 0.000 3.007 455 V HA 0.474 4.593 4.120 -0.002 0.000 0.311 455 V C -0.392 175.774 176.094 0.120 0.000 1.120 455 V CA -1.294 61.128 62.300 0.203 0.000 0.980 455 V CB 1.492 33.353 31.823 0.064 0.000 1.033 455 V HN 0.226 nan 8.190 nan 0.000 0.429 456 L N 2.354 123.562 121.223 -0.025 0.000 2.483 456 L HA 0.226 4.565 4.340 -0.002 0.000 0.276 456 L C 1.722 178.506 176.870 -0.143 0.000 1.213 456 L CA 0.203 54.918 54.840 -0.208 0.000 0.843 456 L CB 0.485 42.410 42.059 -0.224 0.000 1.107 456 L HN 0.783 nan 8.230 nan 0.000 0.487 457 I N 0.920 121.387 120.570 -0.172 0.000 2.335 457 I HA -0.257 3.912 4.170 -0.002 0.000 0.251 457 I C 1.484 177.502 176.117 -0.165 0.000 1.129 457 I CA 1.362 62.554 61.300 -0.179 0.000 1.402 457 I CB 0.019 37.908 38.000 -0.185 0.000 1.069 457 I HN 0.723 nan 8.210 nan 0.000 0.424 458 D N 0.755 121.073 120.400 -0.135 0.000 2.363 458 D HA -0.071 4.567 4.640 -0.002 0.000 0.226 458 D C 1.510 177.754 176.300 -0.092 0.000 1.020 458 D CA 0.421 54.355 54.000 -0.110 0.000 0.892 458 D CB 0.111 40.856 40.800 -0.093 0.000 0.900 458 D HN 0.350 nan 8.370 nan 0.000 0.531 459 K N 0.230 120.575 120.400 -0.091 0.000 2.379 459 K HA 0.148 4.466 4.320 -0.002 0.000 0.194 459 K C 1.101 177.655 176.600 -0.078 0.000 1.031 459 K CA -0.093 56.154 56.287 -0.067 0.000 1.037 459 K CB 0.655 33.130 32.500 -0.041 0.000 0.824 459 K HN 0.204 nan 8.250 nan 0.000 0.516 460 L N 2.041 123.192 121.223 -0.121 0.000 2.467 460 L HA 0.028 4.367 4.340 -0.002 0.000 0.270 460 L C 0.713 177.515 176.870 -0.114 0.000 1.205 460 L CA -0.049 54.703 54.840 -0.147 0.000 0.828 460 L CB 0.168 42.060 42.059 -0.279 0.000 1.101 460 L HN 0.081 nan 8.230 nan 0.000 0.479 461 E N 0.966 121.114 120.200 -0.086 0.000 2.436 461 E HA -0.110 4.239 4.350 -0.002 0.000 0.262 461 E C 0.499 177.055 176.600 -0.074 0.000 1.063 461 E CA -0.216 56.149 56.400 -0.058 0.000 0.944 461 E CB 0.640 30.325 29.700 -0.025 0.000 0.950 461 E HN 0.306 nan 8.360 nan 0.000 0.444 462 K N 2.752 123.120 120.400 -0.053 0.000 2.103 462 K HA -0.243 4.076 4.320 -0.002 0.000 0.207 462 K C 1.628 178.196 176.600 -0.053 0.000 1.048 462 K CA 2.201 58.456 56.287 -0.054 0.000 0.930 462 K CB -0.081 32.398 32.500 -0.035 0.000 0.716 462 K HN 0.632 nan 8.250 nan 0.000 0.444 463 E N -0.668 119.513 120.200 -0.032 0.000 2.150 463 E HA -0.169 4.179 4.350 -0.002 0.000 0.193 463 E C 1.164 177.753 176.600 -0.019 0.000 0.985 463 E CA 1.348 57.742 56.400 -0.011 0.000 0.814 463 E CB -0.236 29.473 29.700 0.014 0.000 0.752 463 E HN 0.241 nan 8.360 nan 0.000 0.466 464 D N 1.253 121.621 120.400 -0.054 0.000 2.123 464 D HA -0.117 4.522 4.640 -0.002 0.000 0.200 464 D C 2.107 178.225 176.300 -0.303 0.000 0.976 464 D CA 1.004 54.922 54.000 -0.136 0.000 0.831 464 D CB -0.249 40.428 40.800 -0.206 0.000 0.974 464 D HN 0.301 nan 8.370 nan 0.000 0.469 465 Q N 0.443 120.094 119.800 -0.248 0.000 2.112 465 Q HA -0.162 4.177 4.340 -0.002 0.000 0.206 465 Q C 1.548 177.467 176.000 -0.135 0.000 0.987 465 Q CA 1.161 56.836 55.803 -0.213 0.000 0.858 465 Q CB 0.005 28.653 28.738 -0.150 0.000 0.905 465 Q HN 0.289 nan 8.270 nan 0.000 0.420 466 D N 0.480 120.830 120.400 -0.083 0.000 2.117 466 D HA -0.135 4.503 4.640 -0.002 0.000 0.197 466 D C 1.876 178.175 176.300 -0.002 0.000 0.987 466 D CA 0.673 54.652 54.000 -0.035 0.000 0.829 466 D CB -0.151 40.640 40.800 -0.016 0.000 0.961 466 D HN 0.099 nan 8.370 nan 0.000 0.460 467 L N 1.016 122.242 121.223 0.006 0.000 2.017 467 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 467 L C 2.199 179.140 176.870 0.118 0.000 1.073 467 L CA 1.311 56.210 54.840 0.098 0.000 0.745 467 L CB -0.525 41.593 42.059 0.097 0.000 0.894 467 L HN -0.015 nan 8.230 nan 0.000 0.432 468 I N -0.754 119.727 120.570 -0.147 0.000 2.163 468 I HA -0.343 3.826 4.170 -0.002 0.000 0.243 468 I C 2.728 178.911 176.117 0.110 0.000 1.085 468 I CA 1.622 62.882 61.300 -0.067 0.000 1.347 468 I CB -0.436 37.404 38.000 -0.267 0.000 1.044 468 I HN 0.300 nan 8.210 nan 0.000 0.408 469 R N 1.521 122.034 120.500 0.020 0.000 2.105 469 R HA -0.249 4.089 4.340 -0.002 0.000 0.239 469 R C 2.340 178.646 176.300 0.010 0.000 1.135 469 R CA 1.813 57.921 56.100 0.014 0.000 0.967 469 R CB -0.202 30.087 30.300 -0.018 0.000 0.861 469 R HN 0.250 nan 8.270 nan 0.000 0.442 470 K N -0.742 119.670 120.400 0.020 0.000 2.113 470 K HA -0.221 4.098 4.320 -0.002 0.000 0.208 470 K C 1.294 177.751 176.600 -0.238 0.000 1.047 470 K CA 1.844 58.081 56.287 -0.083 0.000 0.928 470 K CB -0.087 32.385 32.500 -0.046 0.000 0.716 470 K HN 0.272 nan 8.250 nan 0.000 0.446 471 Y N -1.709 118.486 120.300 -0.175 0.000 2.396 471 Y HA 0.052 4.601 4.550 -0.002 0.000 0.292 471 Y C 0.213 175.762 175.900 -0.584 0.000 1.128 471 Y CA 0.251 58.043 58.100 -0.512 0.000 1.194 471 Y CB 0.595 38.501 38.460 -0.923 0.000 1.124 471 Y HN -0.049 nan 8.280 nan 0.000 0.543 472 Y N 0.179 120.612 120.300 0.223 0.000 2.511 472 Y HA 0.346 4.895 4.550 -0.002 0.000 0.356 472 Y C -2.078 173.831 175.900 0.016 0.000 1.002 472 Y CA -3.647 54.504 58.100 0.084 0.000 1.127 472 Y CB 0.052 38.486 38.460 -0.043 0.000 1.137 472 Y HN -0.047 nan 8.280 nan 0.000 0.652 473 P HA -0.228 nan 4.420 nan 0.000 0.219 473 P C 1.241 178.565 177.300 0.040 0.000 1.146 473 P CA 1.678 64.805 63.100 0.045 0.000 0.808 473 P CB 0.455 32.169 31.700 0.022 0.000 0.779 474 E N 0.951 121.190 120.200 0.065 0.000 2.265 474 E HA -0.153 4.196 4.350 -0.002 0.000 0.196 474 E C 1.915 178.525 176.600 0.016 0.000 0.996 474 E CA 0.911 57.338 56.400 0.046 0.000 0.832 474 E CB -1.261 28.482 29.700 0.071 0.000 0.756 474 E HN 0.326 nan 8.360 nan 0.000 0.491 475 L N 0.274 121.497 121.223 -0.001 0.000 2.395 475 L HA 0.123 4.462 4.340 -0.002 0.000 0.218 475 L C 1.495 178.324 176.870 -0.068 0.000 1.130 475 L CA 0.339 55.142 54.840 -0.061 0.000 0.826 475 L CB -0.200 41.770 42.059 -0.148 0.000 0.941 475 L HN 0.054 nan 8.230 nan 0.000 0.451 476 L N 0.000 121.194 121.223 -0.048 0.000 2.949 476 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 476 L CA 0.000 54.804 54.840 -0.059 0.000 0.813 476 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502