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 2id2_1_B DATA FIRST_RESID 3 DATA SEQUENCE KQYKNYVNGE WKLSENEIKI YEPASGAELG SVPAMSTEEV DYVYASAKKA DATA SEQUENCE QPAWRALSYI ERAAYLHKVA DILMRDKEKI GAILSKEVAK GYKSAVSEVV DATA SEQUENCE RTAEIINYAA EEGLRMEGEV LEGGSFEAAS KKKIAVVRRE PVGLVLAISP DATA SEQUENCE FNYPVNLAGS KIAPALIAGN VIAFKPPTQG SISGLLLAEA FAEAGLPAGV DATA SEQUENCE FNTITGRGSE IGDYIVEHQA VNFINFSGST GIGERIGKMA GMRPIMLELG DATA SEQUENCE GKDSAIVLED ADLELTAKNI IAGAFGYSGQ RCTAVKRVLV MESVADELVE DATA SEQUENCE KIREKVLALT IGNPEDDADI TPLIDTKSAD YVEGLINDAN DKGATALTEI DATA SEQUENCE KREGNLICPI LFDKVTTDMR LAWEEPFGPV LPIIRVTSVE EAIEISNKSE DATA SEQUENCE YGLQASIFTN DFPRAFGIAE QLEVGTVHIN NKTQRGTDNF PFLGAKKSGA DATA SEQUENCE GIQGVKYSIE AMTTVKSVVF DIK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.505 176.600 -0.158 0.000 0.988 3 K CA 0.000 56.200 56.287 -0.145 0.000 0.838 3 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 4 Q N 1.596 121.281 119.800 -0.192 0.000 2.421 4 Q HA 0.282 4.621 4.340 -0.002 0.000 0.242 4 Q C -1.463 174.440 176.000 -0.162 0.000 1.024 4 Q CA -0.549 55.192 55.803 -0.104 0.000 0.891 4 Q CB 0.848 29.553 28.738 -0.053 0.000 1.222 4 Q HN 0.161 nan 8.270 nan 0.000 0.483 5 Y N 1.384 121.688 120.300 0.006 0.000 2.301 5 Y HA 0.210 4.758 4.550 -0.002 0.000 0.328 5 Y C 0.483 176.434 175.900 0.085 0.000 1.242 5 Y CA 0.048 58.166 58.100 0.030 0.000 1.323 5 Y CB 0.870 39.357 38.460 0.045 0.000 1.266 5 Y HN 0.285 nan 8.280 nan 0.000 0.527 6 K N 1.488 122.082 120.400 0.322 0.000 2.281 6 K HA 0.355 4.674 4.320 -0.002 0.000 0.242 6 K C -0.910 175.998 176.600 0.514 0.000 0.971 6 K CA -1.206 55.299 56.287 0.364 0.000 0.834 6 K CB 1.242 33.977 32.500 0.392 0.000 1.181 6 K HN 0.533 nan 8.250 nan 0.000 0.435 7 N N 0.973 119.882 118.700 0.349 0.000 2.515 7 N HA 0.105 4.844 4.740 -0.002 0.000 0.279 7 N C -1.264 174.360 175.510 0.190 0.000 1.164 7 N CA -0.159 53.038 53.050 0.246 0.000 0.982 7 N CB 0.648 39.186 38.487 0.084 0.000 1.170 7 N HN 0.441 nan 8.380 nan 0.000 0.474 8 Y N 1.733 121.919 120.300 -0.190 0.000 2.434 8 Y HA 0.348 4.897 4.550 -0.002 0.000 0.341 8 Y C -0.864 174.832 175.900 -0.340 0.000 0.965 8 Y CA -0.548 57.210 58.100 -0.571 0.000 1.205 8 Y CB 0.384 38.364 38.460 -0.799 0.000 1.121 8 Y HN 0.086 nan 8.280 nan 0.000 0.507 9 V N 6.188 125.768 119.914 -0.556 0.000 2.443 9 V HA 0.211 4.330 4.120 -0.002 0.000 0.293 9 V C -0.016 175.791 176.094 -0.479 0.000 1.021 9 V CA -1.244 60.802 62.300 -0.422 0.000 0.848 9 V CB 1.299 33.033 31.823 -0.148 0.000 0.998 9 V HN 0.843 nan 8.190 nan 0.000 0.424 10 N N 3.909 122.303 118.700 -0.510 0.000 2.725 10 N HA -0.199 4.540 4.740 -0.002 0.000 0.251 10 N C 1.052 176.311 175.510 -0.417 0.000 1.031 10 N CA 1.811 54.618 53.050 -0.405 0.000 0.720 10 N CB -0.974 37.324 38.487 -0.314 0.000 0.930 10 N HN 1.690 nan 8.380 nan 0.000 0.543 11 G N -1.531 106.820 108.800 -0.748 0.000 2.179 11 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.260 11 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.260 11 G C -0.237 174.399 174.900 -0.441 0.000 0.977 11 G CA 0.671 45.438 45.100 -0.554 0.000 0.641 11 G HN 0.643 nan 8.290 nan 0.000 0.533 12 E N -1.437 118.426 120.200 -0.561 0.000 2.312 12 E HA 0.525 4.874 4.350 -0.002 0.000 0.267 12 E C -0.979 175.475 176.600 -0.244 0.000 0.894 12 E CA -1.083 55.186 56.400 -0.219 0.000 0.773 12 E CB 1.251 30.918 29.700 -0.056 0.000 1.241 12 E HN 0.236 nan 8.360 nan 0.000 0.432 13 W N 2.051 123.424 121.300 0.122 0.000 2.331 13 W HA 0.346 5.004 4.660 -0.003 0.000 0.306 13 W C 0.111 176.679 176.519 0.082 0.000 1.162 13 W CA -0.400 57.039 57.345 0.158 0.000 1.232 13 W CB 0.891 30.462 29.460 0.184 0.000 1.235 13 W HN 0.069 nan 8.180 nan 0.000 0.479 14 K N 3.667 124.225 120.400 0.264 0.000 2.426 14 K HA 0.619 4.938 4.320 -0.002 0.000 0.251 14 K C -0.747 175.938 176.600 0.141 0.000 0.941 14 K CA -0.989 55.390 56.287 0.153 0.000 0.808 14 K CB 2.333 34.875 32.500 0.069 0.000 1.265 14 K HN 0.302 nan 8.250 nan 0.000 0.432 15 L N 0.523 121.804 121.223 0.096 0.000 2.376 15 L HA 0.494 4.833 4.340 -0.002 0.000 0.267 15 L C 0.089 176.983 176.870 0.040 0.000 1.035 15 L CA -0.694 54.191 54.840 0.074 0.000 0.800 15 L CB 1.819 43.911 42.059 0.055 0.000 1.290 15 L HN 0.570 nan 8.230 nan 0.000 0.462 16 S N -1.135 114.583 115.700 0.029 0.000 2.648 16 S HA 0.151 4.620 4.470 -0.002 0.000 0.305 16 S C 0.658 175.260 174.600 0.003 0.000 1.094 16 S CA -0.656 57.549 58.200 0.008 0.000 0.983 16 S CB 1.940 65.142 63.200 0.004 0.000 1.101 16 S HN 0.688 nan 8.310 nan 0.000 0.514 17 E N 1.182 121.378 120.200 -0.007 0.000 2.097 17 E HA -0.205 4.144 4.350 -0.002 0.000 0.196 17 E C -0.182 176.417 176.600 -0.002 0.000 1.000 17 E CA 1.202 57.597 56.400 -0.008 0.000 0.804 17 E CB 0.043 29.733 29.700 -0.015 0.000 0.740 17 E HN 0.448 nan 8.360 nan 0.000 0.454 18 N N 0.711 119.410 118.700 -0.002 0.000 2.443 18 N HA 0.154 4.893 4.740 -0.002 0.000 0.293 18 N C -0.515 175.002 175.510 0.012 0.000 1.159 18 N CA -0.269 52.783 53.050 0.004 0.000 0.904 18 N CB 1.648 40.135 38.487 -0.000 0.000 1.214 18 N HN 0.241 nan 8.380 nan 0.000 0.513 19 E N -0.067 120.144 120.200 0.018 0.000 2.410 19 E HA 0.647 4.996 4.350 -0.002 0.000 0.269 19 E C -1.146 175.471 176.600 0.028 0.000 0.937 19 E CA -0.757 55.658 56.400 0.025 0.000 0.793 19 E CB 1.654 31.370 29.700 0.026 0.000 1.314 19 E HN 0.380 nan 8.360 nan 0.000 0.447 20 I N 1.070 121.658 120.570 0.031 0.000 2.499 20 I HA 0.318 4.487 4.170 -0.002 0.000 0.288 20 I C -0.482 175.645 176.117 0.017 0.000 1.048 20 I CA -0.995 60.326 61.300 0.034 0.000 1.062 20 I CB 2.019 40.039 38.000 0.034 0.000 1.238 20 I HN 0.345 nan 8.210 nan 0.000 0.426 21 K N 6.054 126.463 120.400 0.015 0.000 2.205 21 K HA 0.553 4.872 4.320 -0.002 0.000 0.279 21 K C -0.789 175.698 176.600 -0.188 0.000 1.027 21 K CA -0.605 55.609 56.287 -0.120 0.000 0.932 21 K CB 1.535 33.954 32.500 -0.136 0.000 1.032 21 K HN 0.349 nan 8.250 nan 0.000 0.466 22 I N 3.487 123.856 120.570 -0.334 0.000 2.404 22 I HA 0.302 4.471 4.170 -0.002 0.000 0.293 22 I C -0.546 175.321 176.117 -0.417 0.000 0.992 22 I CA -0.824 60.350 61.300 -0.209 0.000 1.149 22 I CB 0.738 38.692 38.000 -0.078 0.000 1.315 22 I HN 0.497 nan 8.210 nan 0.000 0.446 23 Y N 2.466 122.786 120.300 0.034 0.000 2.524 23 Y HA 0.363 4.911 4.550 -0.003 0.000 0.344 23 Y C 0.507 176.428 175.900 0.035 0.000 1.012 23 Y CA -1.054 57.067 58.100 0.034 0.000 1.068 23 Y CB 1.132 39.607 38.460 0.026 0.000 1.249 23 Y HN 0.445 nan 8.280 nan 0.000 0.468 24 E N 3.943 124.255 120.200 0.186 0.000 2.292 24 E HA 0.037 4.386 4.350 -0.002 0.000 0.265 24 E C -1.828 174.844 176.600 0.119 0.000 1.093 24 E CA -1.296 55.179 56.400 0.126 0.000 0.922 24 E CB 0.526 30.288 29.700 0.103 0.000 1.001 24 E HN 0.435 nan 8.360 nan 0.000 0.444 25 P HA -0.278 nan 4.420 nan 0.000 0.217 25 P C 0.873 178.214 177.300 0.068 0.000 1.151 25 P CA 1.538 64.685 63.100 0.079 0.000 0.849 25 P CB 0.284 32.032 31.700 0.080 0.000 0.787 26 A N -0.961 121.905 122.820 0.076 0.000 1.935 26 A HA -0.053 4.266 4.320 -0.002 0.000 0.214 26 A C 2.245 179.862 177.584 0.055 0.000 1.178 26 A CA 1.799 53.874 52.037 0.064 0.000 0.640 26 A CB -0.995 18.047 19.000 0.070 0.000 0.825 26 A HN 0.331 nan 8.150 nan 0.000 0.447 27 S N -3.056 112.682 115.700 0.064 0.000 2.502 27 S HA 0.416 4.885 4.470 -0.002 0.000 0.228 27 S C 1.544 176.182 174.600 0.063 0.000 1.061 27 S CA 1.251 59.485 58.200 0.058 0.000 0.935 27 S CB 0.143 63.379 63.200 0.060 0.000 0.809 27 S HN 1.827 nan 8.310 nan 0.000 0.510 28 G N 1.336 110.189 108.800 0.089 0.000 2.194 28 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.236 28 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.236 28 G C 0.362 175.375 174.900 0.187 0.000 0.987 28 G CA 0.046 45.205 45.100 0.098 0.000 0.635 28 G HN 1.284 nan 8.290 nan 0.000 0.520 29 A N 0.138 123.057 122.820 0.164 0.000 2.448 29 A HA 0.546 4.865 4.320 -0.002 0.000 0.239 29 A C 0.557 178.276 177.584 0.225 0.000 1.080 29 A CA 0.815 52.956 52.037 0.174 0.000 0.779 29 A CB 0.290 19.350 19.000 0.100 0.000 1.026 29 A HN 0.720 nan 8.150 nan 0.000 0.499 30 E N 1.001 121.293 120.200 0.154 0.000 2.259 30 E HA 0.333 4.682 4.350 -0.002 0.000 0.281 30 E C 0.088 176.645 176.600 -0.072 0.000 1.037 30 E CA -0.336 56.011 56.400 -0.089 0.000 0.854 30 E CB 0.501 30.139 29.700 -0.105 0.000 1.051 30 E HN 0.647 nan 8.360 nan 0.000 0.409 31 L N 3.467 124.620 121.223 -0.116 0.000 2.298 31 L HA 0.326 4.665 4.340 -0.002 0.000 0.209 31 L C 1.090 177.978 176.870 0.031 0.000 1.084 31 L CA 0.767 55.599 54.840 -0.015 0.000 0.816 31 L CB 0.228 42.287 42.059 0.001 0.000 0.967 31 L HN 0.802 nan 8.230 nan 0.000 0.460 32 G N -0.923 107.858 108.800 -0.032 0.000 2.351 32 G HA2 0.211 4.170 3.960 -0.002 0.000 0.279 32 G HA3 0.211 4.170 3.960 -0.002 0.000 0.279 32 G C -1.529 173.378 174.900 0.011 0.000 1.297 32 G CA 0.027 45.159 45.100 0.053 0.000 0.886 32 G HN 0.073 nan 8.290 nan 0.000 0.493 33 S N -1.604 114.157 115.700 0.103 0.000 2.569 33 S HA 0.876 5.345 4.470 -0.002 0.000 0.280 33 S C -0.515 174.174 174.600 0.149 0.000 1.111 33 S CA -0.045 58.195 58.200 0.068 0.000 0.887 33 S CB 1.617 64.833 63.200 0.028 0.000 1.095 33 S HN 2.237 nan 8.310 nan 0.000 0.476 34 V N -1.979 117.991 119.914 0.094 0.000 2.823 34 V HA 0.783 4.902 4.120 -0.002 0.000 0.312 34 V C -3.211 172.926 176.094 0.072 0.000 1.072 34 V CA -2.885 59.479 62.300 0.106 0.000 0.937 34 V CB 1.007 32.866 31.823 0.059 0.000 1.013 34 V HN 0.722 nan 8.190 nan 0.000 0.430 35 P HA 0.317 nan 4.420 nan 0.000 0.269 35 P C -0.498 176.817 177.300 0.025 0.000 1.217 35 P CA 0.292 63.422 63.100 0.050 0.000 0.783 35 P CB 0.564 32.299 31.700 0.058 0.000 0.898 36 A N 3.233 126.061 122.820 0.013 0.000 2.802 36 A HA 0.393 4.712 4.320 -0.002 0.000 0.344 36 A C 0.189 177.764 177.584 -0.014 0.000 1.215 36 A CA -0.575 51.462 52.037 0.000 0.000 0.821 36 A CB -0.581 18.421 19.000 0.003 0.000 1.099 36 A HN 0.429 nan 8.150 nan 0.000 0.479 37 M N 1.657 121.244 119.600 -0.022 0.000 2.247 37 M HA 0.083 4.562 4.480 -0.002 0.000 0.318 37 M C 1.029 177.296 176.300 -0.056 0.000 1.054 37 M CA 0.519 55.797 55.300 -0.038 0.000 1.117 37 M CB 0.386 32.956 32.600 -0.050 0.000 1.515 37 M HN 0.763 nan 8.290 nan 0.000 0.442 38 S N -0.094 115.565 115.700 -0.069 0.000 2.713 38 S HA 0.327 4.796 4.470 -0.002 0.000 0.283 38 S C 1.164 175.676 174.600 -0.146 0.000 1.161 38 S CA -0.300 57.839 58.200 -0.101 0.000 0.999 38 S CB 1.265 64.415 63.200 -0.084 0.000 1.039 38 S HN 0.814 nan 8.310 nan 0.000 0.548 39 T N -0.924 113.472 114.554 -0.263 0.000 2.759 39 T HA -0.165 4.184 4.350 -0.002 0.000 0.269 39 T C 1.218 175.836 174.700 -0.136 0.000 1.042 39 T CA 1.690 63.517 62.100 -0.455 0.000 1.140 39 T CB -0.775 67.544 68.868 -0.915 0.000 0.864 39 T HN 0.661 nan 8.240 nan 0.000 0.455 40 E N 1.455 121.602 120.200 -0.088 0.000 2.077 40 E HA -0.058 4.291 4.350 -0.002 0.000 0.193 40 E C 2.346 178.956 176.600 0.016 0.000 0.989 40 E CA 1.288 57.685 56.400 -0.005 0.000 0.800 40 E CB -0.266 29.419 29.700 -0.025 0.000 0.746 40 E HN 0.700 nan 8.360 nan 0.000 0.452 41 E N -0.134 120.053 120.200 -0.021 0.000 2.150 41 E HA -0.122 4.227 4.350 -0.002 0.000 0.193 41 E C 1.927 178.507 176.600 -0.034 0.000 0.985 41 E CA 0.800 57.195 56.400 -0.008 0.000 0.814 41 E CB 0.123 29.803 29.700 -0.033 0.000 0.752 41 E HN 0.072 nan 8.360 nan 0.000 0.466 42 V N 1.777 121.643 119.914 -0.080 0.000 2.453 42 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 42 V C 1.587 177.486 176.094 -0.326 0.000 1.048 42 V CA 1.660 63.815 62.300 -0.243 0.000 1.049 42 V CB -0.304 31.451 31.823 -0.113 0.000 0.672 42 V HN 0.216 nan 8.190 nan 0.000 0.457 43 D N -1.001 119.389 120.400 -0.016 0.000 2.178 43 D HA -0.202 4.437 4.640 -0.002 0.000 0.201 43 D C 1.884 178.216 176.300 0.054 0.000 0.980 43 D CA 1.435 55.489 54.000 0.090 0.000 0.842 43 D CB -0.131 40.812 40.800 0.239 0.000 0.948 43 D HN 0.609 nan 8.370 nan 0.000 0.472 44 Y N 1.130 121.384 120.300 -0.075 0.000 2.263 44 Y HA -0.164 4.386 4.550 -0.001 0.000 0.292 44 Y C 2.223 178.057 175.900 -0.109 0.000 1.130 44 Y CA 0.720 58.777 58.100 -0.072 0.000 1.179 44 Y CB 0.121 38.537 38.460 -0.074 0.000 0.998 44 Y HN -0.240 nan 8.280 nan 0.000 0.532 45 V N -0.475 119.314 119.914 -0.208 0.000 2.295 45 V HA -0.325 3.794 4.120 -0.002 0.000 0.246 45 V C 1.939 177.919 176.094 -0.189 0.000 1.049 45 V CA 1.960 64.089 62.300 -0.285 0.000 1.024 45 V CB -0.942 30.694 31.823 -0.312 0.000 0.648 45 V HN 0.400 nan 8.190 nan 0.000 0.447 46 Y N 0.659 120.811 120.300 -0.246 0.000 2.242 46 Y HA -0.073 4.476 4.550 -0.001 0.000 0.291 46 Y C 2.548 178.314 175.900 -0.223 0.000 1.137 46 Y CA 0.635 58.573 58.100 -0.270 0.000 1.181 46 Y CB -1.408 36.792 38.460 -0.433 0.000 0.989 46 Y HN 0.213 nan 8.280 nan 0.000 0.527 47 A N -0.756 122.037 122.820 -0.044 0.000 1.930 47 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 47 A C 2.516 179.994 177.584 -0.176 0.000 1.175 47 A CA 1.859 53.850 52.037 -0.077 0.000 0.627 47 A CB -0.882 18.094 19.000 -0.041 0.000 0.815 47 A HN 0.372 nan 8.150 nan 0.000 0.443 48 S N -0.083 115.411 115.700 -0.344 0.000 2.355 48 S HA -0.015 4.454 4.470 -0.002 0.000 0.222 48 S C 2.334 176.797 174.600 -0.229 0.000 1.031 48 S CA 1.158 59.135 58.200 -0.372 0.000 0.993 48 S CB -0.467 62.386 63.200 -0.577 0.000 0.859 48 S HN 0.786 nan 8.310 nan 0.000 0.453 49 A N 1.968 124.671 122.820 -0.196 0.000 1.933 49 A HA -0.098 4.221 4.320 -0.002 0.000 0.218 49 A C 2.007 179.529 177.584 -0.104 0.000 1.175 49 A CA 1.212 53.157 52.037 -0.153 0.000 0.628 49 A CB -0.314 18.609 19.000 -0.129 0.000 0.814 49 A HN 0.242 nan 8.150 nan 0.000 0.444 50 K N -0.017 120.332 120.400 -0.085 0.000 2.211 50 K HA -0.098 4.221 4.320 -0.002 0.000 0.203 50 K C 1.875 178.451 176.600 -0.040 0.000 1.050 50 K CA 1.447 57.702 56.287 -0.054 0.000 0.945 50 K CB -0.221 32.253 32.500 -0.043 0.000 0.732 50 K HN 0.653 nan 8.250 nan 0.000 0.451 51 K N 0.715 121.080 120.400 -0.058 0.000 2.116 51 K HA 0.014 4.333 4.320 -0.002 0.000 0.203 51 K C 1.729 178.310 176.600 -0.031 0.000 1.052 51 K CA 0.960 57.221 56.287 -0.043 0.000 0.952 51 K CB 0.089 32.552 32.500 -0.061 0.000 0.729 51 K HN 0.034 nan 8.250 nan 0.000 0.446 52 A N 0.723 123.514 122.820 -0.048 0.000 2.238 52 A HA -0.021 4.298 4.320 -0.002 0.000 0.210 52 A C 1.895 179.501 177.584 0.038 0.000 1.179 52 A CA 0.107 52.131 52.037 -0.023 0.000 0.827 52 A CB -0.143 18.809 19.000 -0.080 0.000 0.856 52 A HN 0.335 nan 8.150 nan 0.000 0.488 53 Q N 0.619 120.437 119.800 0.029 0.000 2.030 53 Q HA -0.138 4.201 4.340 -0.002 0.000 0.204 53 Q C -0.768 175.304 176.000 0.119 0.000 0.986 53 Q CA 2.222 58.080 55.803 0.092 0.000 0.843 53 Q CB -1.160 27.605 28.738 0.045 0.000 0.904 53 Q HN 0.419 nan 8.270 nan 0.000 0.420 54 P HA -0.154 nan 4.420 nan 0.000 0.214 54 P C 0.885 178.216 177.300 0.052 0.000 1.163 54 P CA 2.411 65.538 63.100 0.044 0.000 0.889 54 P CB -0.383 31.332 31.700 0.024 0.000 0.790 55 A N -1.565 121.300 122.820 0.074 0.000 2.067 55 A HA -0.170 4.148 4.320 -0.002 0.000 0.219 55 A C 2.167 179.830 177.584 0.132 0.000 1.158 55 A CA 0.927 53.012 52.037 0.080 0.000 0.661 55 A CB -1.793 17.257 19.000 0.083 0.000 0.801 55 A HN 0.355 nan 8.150 nan 0.000 0.452 56 W N 0.554 121.831 121.300 -0.039 0.000 2.418 56 W HA -0.091 4.569 4.660 -0.001 0.000 0.292 56 W C 2.200 178.683 176.519 -0.060 0.000 1.213 56 W CA 1.207 58.525 57.345 -0.045 0.000 1.283 56 W CB -0.129 29.301 29.460 -0.051 0.000 1.119 56 W HN 0.381 nan 8.180 nan 0.000 0.542 57 R N 0.854 121.323 120.500 -0.051 0.000 2.148 57 R HA -0.082 4.257 4.340 -0.002 0.000 0.223 57 R C 2.196 178.368 176.300 -0.214 0.000 1.088 57 R CA 1.395 57.387 56.100 -0.180 0.000 0.985 57 R CB -0.508 29.755 30.300 -0.062 0.000 0.880 57 R HN 0.074 nan 8.270 nan 0.000 0.451 58 A N 1.201 123.944 122.820 -0.130 0.000 2.119 58 A HA 0.087 4.406 4.320 -0.002 0.000 0.217 58 A C 1.064 178.556 177.584 -0.155 0.000 1.153 58 A CA 0.309 52.278 52.037 -0.114 0.000 0.692 58 A CB -0.207 18.763 19.000 -0.050 0.000 0.799 58 A HN 0.217 nan 8.150 nan 0.000 0.458 59 L N 0.828 121.920 121.223 -0.219 0.000 2.476 59 L HA 0.160 4.499 4.340 -0.002 0.000 0.264 59 L C 1.152 177.842 176.870 -0.299 0.000 1.224 59 L CA -0.234 54.466 54.840 -0.233 0.000 0.821 59 L CB 0.591 42.467 42.059 -0.305 0.000 1.101 59 L HN 0.427 nan 8.230 nan 0.000 0.488 60 S N -0.356 115.215 115.700 -0.214 0.000 2.603 60 S HA 0.120 4.589 4.470 -0.002 0.000 0.268 60 S C 0.836 175.294 174.600 -0.236 0.000 1.317 60 S CA -0.469 57.615 58.200 -0.193 0.000 1.012 60 S CB 0.600 63.753 63.200 -0.080 0.000 0.926 60 S HN 0.423 nan 8.310 nan 0.000 0.539 61 Y N 1.028 121.255 120.300 -0.122 0.000 2.128 61 Y HA -0.102 4.447 4.550 -0.002 0.000 0.284 61 Y C 2.220 178.060 175.900 -0.100 0.000 1.154 61 Y CA 1.520 59.546 58.100 -0.123 0.000 1.149 61 Y CB -0.485 37.921 38.460 -0.090 0.000 0.976 61 Y HN 0.760 nan 8.280 nan 0.000 0.505 62 I N -0.081 120.542 120.570 0.089 0.000 2.361 62 I HA -0.313 3.856 4.170 -0.002 0.000 0.251 62 I C 1.954 178.075 176.117 0.006 0.000 1.133 62 I CA 1.545 62.870 61.300 0.042 0.000 1.413 62 I CB -0.146 37.871 38.000 0.029 0.000 1.073 62 I HN 0.318 nan 8.210 nan 0.000 0.424 63 E N 0.335 120.517 120.200 -0.030 0.000 2.072 63 E HA -0.223 4.126 4.350 -0.002 0.000 0.191 63 E C 2.294 178.912 176.600 0.030 0.000 0.985 63 E CA 1.048 57.426 56.400 -0.037 0.000 0.801 63 E CB -0.059 29.616 29.700 -0.042 0.000 0.750 63 E HN 0.497 nan 8.360 nan 0.000 0.452 64 R N 0.290 120.764 120.500 -0.042 0.000 2.092 64 R HA -0.030 4.309 4.340 -0.002 0.000 0.231 64 R C 2.327 178.715 176.300 0.147 0.000 1.119 64 R CA 0.945 57.055 56.100 0.016 0.000 0.970 64 R CB -0.209 29.888 30.300 -0.339 0.000 0.864 64 R HN 0.090 nan 8.270 nan 0.000 0.440 65 A N 1.346 124.192 122.820 0.043 0.000 1.969 65 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 65 A C 2.355 179.893 177.584 -0.078 0.000 1.169 65 A CA 1.515 53.517 52.037 -0.059 0.000 0.635 65 A CB -0.439 18.522 19.000 -0.065 0.000 0.810 65 A HN 0.370 nan 8.150 nan 0.000 0.445 66 A N -1.337 121.504 122.820 0.035 0.000 1.902 66 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 66 A C 2.080 179.688 177.584 0.040 0.000 1.181 66 A CA 1.470 53.535 52.037 0.047 0.000 0.623 66 A CB -0.799 18.161 19.000 -0.068 0.000 0.818 66 A HN 0.612 nan 8.150 nan 0.000 0.443 67 Y N 0.063 120.420 120.300 0.096 0.000 2.181 67 Y HA -0.167 4.382 4.550 -0.001 0.000 0.288 67 Y C 2.285 178.210 175.900 0.041 0.000 1.146 67 Y CA 1.439 59.608 58.100 0.114 0.000 1.164 67 Y CB -0.250 38.365 38.460 0.257 0.000 0.982 67 Y HN 0.186 nan 8.280 nan 0.000 0.515 68 L N -1.144 120.190 121.223 0.186 0.000 2.046 68 L HA -0.284 4.055 4.340 -0.002 0.000 0.208 68 L C 2.386 179.238 176.870 -0.030 0.000 1.077 68 L CA 1.194 56.050 54.840 0.026 0.000 0.747 68 L CB -0.764 41.282 42.059 -0.021 0.000 0.896 68 L HN 0.366 nan 8.230 nan 0.000 0.432 69 H N 0.140 119.222 119.070 0.020 0.000 2.352 69 H HA -0.202 4.353 4.556 -0.002 0.000 0.299 69 H C 2.251 177.553 175.328 -0.043 0.000 1.097 69 H CA 1.694 57.731 56.048 -0.017 0.000 1.311 69 H CB -0.066 29.686 29.762 -0.017 0.000 1.377 69 H HN 0.150 nan 8.280 nan 0.000 0.504 70 K N 0.688 121.144 120.400 0.093 0.000 2.057 70 K HA -0.073 4.246 4.320 -0.002 0.000 0.207 70 K C 2.238 178.805 176.600 -0.055 0.000 1.049 70 K CA 0.941 57.240 56.287 0.019 0.000 0.931 70 K CB -0.442 32.075 32.500 0.029 0.000 0.714 70 K HN -0.006 nan 8.250 nan 0.000 0.440 71 V N 0.953 120.789 119.914 -0.130 0.000 2.287 71 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 71 V C 2.331 178.267 176.094 -0.263 0.000 1.053 71 V CA 2.054 64.151 62.300 -0.338 0.000 1.027 71 V CB -0.887 30.505 31.823 -0.718 0.000 0.646 71 V HN 0.518 nan 8.190 nan 0.000 0.447 72 A N -0.217 122.507 122.820 -0.160 0.000 1.908 72 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 72 A C 2.008 179.554 177.584 -0.064 0.000 1.181 72 A CA 2.096 54.079 52.037 -0.090 0.000 0.627 72 A CB -0.661 18.338 19.000 -0.002 0.000 0.818 72 A HN 0.551 nan 8.150 nan 0.000 0.445 73 D N -0.051 120.324 120.400 -0.042 0.000 2.144 73 D HA -0.108 4.531 4.640 -0.002 0.000 0.199 73 D C 1.840 178.112 176.300 -0.048 0.000 0.984 73 D CA 1.086 55.064 54.000 -0.036 0.000 0.834 73 D CB -0.326 40.458 40.800 -0.026 0.000 0.955 73 D HN 0.536 nan 8.370 nan 0.000 0.465 74 I N 0.507 121.037 120.570 -0.067 0.000 2.315 74 I HA -0.212 3.957 4.170 -0.002 0.000 0.248 74 I C 2.350 178.429 176.117 -0.063 0.000 1.117 74 I CA 0.540 61.802 61.300 -0.063 0.000 1.404 74 I CB -0.067 37.884 38.000 -0.082 0.000 1.071 74 I HN -0.017 nan 8.210 nan 0.000 0.419 75 L N -0.460 120.712 121.223 -0.086 0.000 2.056 75 L HA -0.216 4.123 4.340 -0.002 0.000 0.207 75 L C 2.636 179.478 176.870 -0.048 0.000 1.078 75 L CA 1.011 55.809 54.840 -0.071 0.000 0.749 75 L CB -0.419 41.586 42.059 -0.090 0.000 0.901 75 L HN 0.275 nan 8.230 nan 0.000 0.433 76 M N -0.704 118.870 119.600 -0.044 0.000 2.175 76 M HA -0.178 4.301 4.480 -0.002 0.000 0.264 76 M C 2.314 178.598 176.300 -0.026 0.000 1.063 76 M CA 1.468 56.748 55.300 -0.033 0.000 1.119 76 M CB -1.173 31.409 32.600 -0.029 0.000 1.377 76 M HN 0.223 nan 8.290 nan 0.000 0.415 77 R N 0.351 120.836 120.500 -0.025 0.000 2.115 77 R HA -0.126 4.213 4.340 -0.002 0.000 0.230 77 R C -0.013 176.281 176.300 -0.010 0.000 1.111 77 R CA 1.286 57.376 56.100 -0.017 0.000 0.976 77 R CB 0.134 30.424 30.300 -0.017 0.000 0.870 77 R HN 0.255 nan 8.270 nan 0.000 0.445 78 D N 0.235 120.627 120.400 -0.014 0.000 2.559 78 D HA 0.008 4.647 4.640 -0.002 0.000 0.234 78 D C 0.833 177.128 176.300 -0.008 0.000 1.226 78 D CA 0.037 54.034 54.000 -0.004 0.000 0.830 78 D CB 0.750 41.549 40.800 -0.001 0.000 1.028 78 D HN 0.409 nan 8.370 nan 0.000 0.492 79 K N 0.562 120.951 120.400 -0.018 0.000 2.097 79 K HA -0.161 4.158 4.320 -0.002 0.000 0.206 79 K C 1.245 177.822 176.600 -0.038 0.000 1.049 79 K CA 1.116 57.382 56.287 -0.036 0.000 0.933 79 K CB 0.104 32.576 32.500 -0.046 0.000 0.717 79 K HN -0.139 nan 8.250 nan 0.000 0.442 80 E N 1.489 121.690 120.200 0.002 0.000 2.028 80 E HA -0.095 4.254 4.350 -0.002 0.000 0.191 80 E C 1.938 178.588 176.600 0.083 0.000 0.988 80 E CA 1.176 57.611 56.400 0.060 0.000 0.799 80 E CB -0.111 29.659 29.700 0.117 0.000 0.755 80 E HN 0.320 nan 8.360 nan 0.000 0.447 81 K N 0.455 120.892 120.400 0.061 0.000 2.044 81 K HA -0.190 4.129 4.320 -0.002 0.000 0.210 81 K C 1.992 178.625 176.600 0.056 0.000 1.049 81 K CA 1.555 57.879 56.287 0.061 0.000 0.927 81 K CB -0.225 32.299 32.500 0.041 0.000 0.713 81 K HN 0.116 nan 8.250 nan 0.000 0.443 82 I N -0.227 120.360 120.570 0.028 0.000 2.333 82 I HA -0.119 4.050 4.170 -0.002 0.000 0.246 82 I C 2.482 178.596 176.117 -0.004 0.000 1.106 82 I CA 1.089 62.398 61.300 0.016 0.000 1.411 82 I CB -0.506 37.496 38.000 0.004 0.000 1.082 82 I HN 0.313 nan 8.210 nan 0.000 0.420 83 G N 0.772 109.543 108.800 -0.048 0.000 2.422 83 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.218 83 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.218 83 G C 1.886 176.755 174.900 -0.051 0.000 1.146 83 G CA 0.863 45.880 45.100 -0.138 0.000 0.769 83 G HN 0.473 nan 8.290 nan 0.000 0.547 84 A N 0.768 123.664 122.820 0.127 0.000 1.908 84 A HA -0.017 4.302 4.320 -0.002 0.000 0.218 84 A C 2.399 180.073 177.584 0.150 0.000 1.181 84 A CA 1.464 53.676 52.037 0.291 0.000 0.627 84 A CB -0.343 18.817 19.000 0.267 0.000 0.818 84 A HN 0.401 nan 8.150 nan 0.000 0.445 85 I N -1.044 119.579 120.570 0.089 0.000 2.406 85 I HA -0.143 4.026 4.170 -0.002 0.000 0.249 85 I C 2.375 178.514 176.117 0.037 0.000 1.122 85 I CA 0.816 62.153 61.300 0.061 0.000 1.431 85 I CB -0.208 37.820 38.000 0.047 0.000 1.087 85 I HN 0.401 nan 8.210 nan 0.000 0.424 86 L N 0.338 121.570 121.223 0.016 0.000 2.046 86 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 86 L C 2.609 179.482 176.870 0.005 0.000 1.077 86 L CA 1.980 56.819 54.840 -0.002 0.000 0.747 86 L CB -0.773 41.265 42.059 -0.035 0.000 0.896 86 L HN 0.129 nan 8.230 nan 0.000 0.432 87 S N -0.671 115.035 115.700 0.010 0.000 2.374 87 S HA -0.261 4.208 4.470 -0.002 0.000 0.227 87 S C 2.047 176.689 174.600 0.069 0.000 1.037 87 S CA 1.896 60.115 58.200 0.032 0.000 1.024 87 S CB -0.247 63.015 63.200 0.103 0.000 0.861 87 S HN 0.608 nan 8.310 nan 0.000 0.456 88 K N 0.341 120.788 120.400 0.079 0.000 2.155 88 K HA 0.001 4.320 4.320 -0.002 0.000 0.203 88 K C 2.261 178.909 176.600 0.079 0.000 1.052 88 K CA 1.152 57.487 56.287 0.080 0.000 0.948 88 K CB -0.149 32.396 32.500 0.075 0.000 0.728 88 K HN 0.504 nan 8.250 nan 0.000 0.448 89 E N 0.878 121.118 120.200 0.068 0.000 2.150 89 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 89 E C 1.094 177.760 176.600 0.110 0.000 0.985 89 E CA 1.238 57.680 56.400 0.071 0.000 0.814 89 E CB 0.422 30.148 29.700 0.044 0.000 0.752 89 E HN 0.193 nan 8.360 nan 0.000 0.466 90 V N -3.617 116.378 119.914 0.135 0.000 3.166 90 V HA 0.582 4.701 4.120 -0.002 0.000 0.332 90 V C 0.312 176.560 176.094 0.256 0.000 1.434 90 V CA -0.029 62.407 62.300 0.228 0.000 1.121 90 V CB 0.027 32.037 31.823 0.312 0.000 1.062 90 V HN 0.151 nan 8.190 nan 0.000 0.489 91 A N 0.532 123.456 122.820 0.173 0.000 2.560 91 A HA -0.256 4.063 4.320 -0.002 0.000 0.299 91 A C 0.360 178.080 177.584 0.228 0.000 1.484 91 A CA 1.734 53.875 52.037 0.174 0.000 0.749 91 A CB -1.777 17.321 19.000 0.165 0.000 1.072 91 A HN 1.035 nan 8.150 nan 0.000 0.426 92 K N 0.481 120.942 120.400 0.103 0.000 2.207 92 K HA 0.552 4.871 4.320 -0.002 0.000 0.255 92 K C 0.718 177.288 176.600 -0.049 0.000 0.941 92 K CA -0.046 56.194 56.287 -0.078 0.000 0.825 92 K CB 1.286 33.545 32.500 -0.401 0.000 1.119 92 K HN 1.008 nan 8.250 nan 0.000 0.430 93 G N 3.029 111.800 108.800 -0.048 0.000 2.224 93 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.239 93 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.239 93 G C 0.360 175.262 174.900 0.005 0.000 1.240 93 G CA 0.120 45.226 45.100 0.008 0.000 0.896 93 G HN 0.872 nan 8.290 nan 0.000 0.496 94 Y N 2.186 122.467 120.300 -0.031 0.000 2.114 94 Y HA -0.267 4.282 4.550 -0.002 0.000 0.282 94 Y C 2.710 178.589 175.900 -0.035 0.000 1.165 94 Y CA 2.435 60.518 58.100 -0.029 0.000 1.148 94 Y CB 0.027 38.479 38.460 -0.014 0.000 0.972 94 Y HN 0.583 nan 8.280 nan 0.000 0.504 95 K N -0.277 120.115 120.400 -0.013 0.000 2.097 95 K HA -0.145 4.174 4.320 -0.002 0.000 0.206 95 K C 2.267 178.769 176.600 -0.162 0.000 1.049 95 K CA 1.644 57.873 56.287 -0.097 0.000 0.933 95 K CB -0.318 32.205 32.500 0.038 0.000 0.717 95 K HN 0.488 nan 8.250 nan 0.000 0.442 96 S N 0.390 116.010 115.700 -0.133 0.000 2.489 96 S HA 0.051 4.520 4.470 -0.002 0.000 0.228 96 S C 2.122 176.606 174.600 -0.194 0.000 0.995 96 S CA 0.564 58.678 58.200 -0.143 0.000 0.934 96 S CB 0.124 63.242 63.200 -0.138 0.000 0.771 96 S HN 0.262 nan 8.310 nan 0.000 0.522 97 A N 1.617 124.291 122.820 -0.243 0.000 1.897 97 A HA 0.166 4.485 4.320 -0.002 0.000 0.215 97 A C 2.294 179.730 177.584 -0.246 0.000 1.181 97 A CA 1.353 53.243 52.037 -0.246 0.000 0.620 97 A CB -0.908 17.950 19.000 -0.237 0.000 0.821 97 A HN 0.430 nan 8.150 nan 0.000 0.443 98 V N -0.267 119.441 119.914 -0.344 0.000 2.548 98 V HA -0.165 3.954 4.120 -0.002 0.000 0.249 98 V C 2.683 178.676 176.094 -0.168 0.000 1.055 98 V CA 2.067 64.196 62.300 -0.285 0.000 1.065 98 V CB -0.649 30.955 31.823 -0.366 0.000 0.681 98 V HN 0.522 nan 8.190 nan 0.000 0.462 99 S N -0.577 115.032 115.700 -0.152 0.000 2.382 99 S HA -0.248 4.221 4.470 -0.002 0.000 0.228 99 S C 2.010 176.564 174.600 -0.077 0.000 1.027 99 S CA 1.763 59.903 58.200 -0.099 0.000 0.991 99 S CB -0.212 62.937 63.200 -0.085 0.000 0.823 99 S HN 0.741 nan 8.310 nan 0.000 0.469 100 E N 0.707 120.861 120.200 -0.078 0.000 2.051 100 E HA -0.144 4.204 4.350 -0.002 0.000 0.192 100 E C 1.951 178.528 176.600 -0.038 0.000 0.991 100 E CA 1.408 57.788 56.400 -0.033 0.000 0.799 100 E CB -0.063 29.622 29.700 -0.026 0.000 0.748 100 E HN 0.297 nan 8.360 nan 0.000 0.449 101 V N 0.677 120.557 119.914 -0.057 0.000 2.287 101 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 101 V C 2.475 178.540 176.094 -0.047 0.000 1.053 101 V CA 1.652 63.923 62.300 -0.048 0.000 1.027 101 V CB -0.560 31.228 31.823 -0.060 0.000 0.646 101 V HN 0.210 nan 8.190 nan 0.000 0.447 102 V N 0.186 120.067 119.914 -0.055 0.000 2.255 102 V HA -0.305 3.814 4.120 -0.002 0.000 0.247 102 V C 2.605 178.673 176.094 -0.044 0.000 1.051 102 V CA 2.491 64.762 62.300 -0.048 0.000 1.018 102 V CB -0.861 30.931 31.823 -0.051 0.000 0.641 102 V HN 0.498 nan 8.190 nan 0.000 0.445 103 R N 0.574 121.044 120.500 -0.050 0.000 2.117 103 R HA -0.173 4.166 4.340 -0.002 0.000 0.243 103 R C 2.222 178.494 176.300 -0.048 0.000 1.143 103 R CA 2.462 58.527 56.100 -0.057 0.000 0.968 103 R CB -1.141 29.119 30.300 -0.066 0.000 0.863 103 R HN 0.566 nan 8.270 nan 0.000 0.444 104 T N -0.078 114.454 114.554 -0.037 0.000 2.821 104 T HA -0.051 4.298 4.350 -0.002 0.000 0.267 104 T C 1.755 176.441 174.700 -0.024 0.000 1.046 104 T CA 1.294 63.379 62.100 -0.026 0.000 1.139 104 T CB -0.370 68.487 68.868 -0.018 0.000 0.871 104 T HN 0.443 nan 8.240 nan 0.000 0.454 105 A N 1.584 124.386 122.820 -0.030 0.000 1.930 105 A HA -0.072 4.247 4.320 -0.002 0.000 0.217 105 A C 2.193 179.779 177.584 0.005 0.000 1.175 105 A CA 1.323 53.344 52.037 -0.026 0.000 0.627 105 A CB -0.451 18.530 19.000 -0.031 0.000 0.815 105 A HN 0.529 nan 8.150 nan 0.000 0.443 106 E N -0.282 119.918 120.200 0.001 0.000 2.110 106 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 106 E C 1.796 178.429 176.600 0.054 0.000 0.988 106 E CA 1.197 57.610 56.400 0.022 0.000 0.804 106 E CB -0.245 29.445 29.700 -0.016 0.000 0.745 106 E HN 0.696 nan 8.360 nan 0.000 0.458 107 I N 0.723 121.306 120.570 0.021 0.000 2.353 107 I HA -0.215 3.954 4.170 -0.002 0.000 0.248 107 I C 2.219 178.388 176.117 0.086 0.000 1.119 107 I CA 0.777 62.102 61.300 0.042 0.000 1.417 107 I CB -0.113 37.884 38.000 -0.004 0.000 1.078 107 I HN 0.112 nan 8.210 nan 0.000 0.421 108 I N 0.845 121.447 120.570 0.053 0.000 2.252 108 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 108 I C 2.024 178.166 176.117 0.042 0.000 1.102 108 I CA 1.760 63.084 61.300 0.041 0.000 1.385 108 I CB -0.532 37.465 38.000 -0.006 0.000 1.064 108 I HN 0.282 nan 8.210 nan 0.000 0.414 109 N N -0.162 118.592 118.700 0.090 0.000 2.120 109 N HA -0.240 4.499 4.740 -0.002 0.000 0.188 109 N C 1.966 177.560 175.510 0.139 0.000 1.024 109 N CA 1.094 54.240 53.050 0.161 0.000 0.852 109 N CB -0.189 38.427 38.487 0.214 0.000 1.003 109 N HN 0.250 nan 8.380 nan 0.000 0.424 110 Y N 1.448 121.771 120.300 0.037 0.000 2.181 110 Y HA -0.163 4.386 4.550 -0.002 0.000 0.288 110 Y C 2.320 178.223 175.900 0.005 0.000 1.146 110 Y CA 1.502 59.616 58.100 0.023 0.000 1.164 110 Y CB -0.289 38.175 38.460 0.007 0.000 0.982 110 Y HN 0.050 nan 8.280 nan 0.000 0.515 111 A N 0.081 122.994 122.820 0.154 0.000 1.933 111 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 111 A C 2.388 179.956 177.584 -0.026 0.000 1.175 111 A CA 1.668 53.750 52.037 0.076 0.000 0.628 111 A CB -1.419 17.637 19.000 0.092 0.000 0.814 111 A HN 0.563 nan 8.150 nan 0.000 0.444 112 A N -0.272 122.503 122.820 -0.075 0.000 1.865 112 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 112 A C 1.959 179.457 177.584 -0.144 0.000 1.191 112 A CA 1.797 53.734 52.037 -0.166 0.000 0.623 112 A CB -0.441 18.275 19.000 -0.473 0.000 0.826 112 A HN 0.443 nan 8.150 nan 0.000 0.444 113 E N -0.683 119.436 120.200 -0.135 0.000 2.152 113 E HA -0.142 4.207 4.350 -0.002 0.000 0.192 113 E C 1.938 178.422 176.600 -0.193 0.000 0.983 113 E CA 1.315 57.640 56.400 -0.124 0.000 0.818 113 E CB -0.212 29.419 29.700 -0.115 0.000 0.758 113 E HN 0.751 nan 8.360 nan 0.000 0.467 114 E N 0.473 120.525 120.200 -0.247 0.000 2.047 114 E HA -0.081 4.268 4.350 -0.002 0.000 0.191 114 E C 2.076 178.578 176.600 -0.162 0.000 0.987 114 E CA 1.489 57.756 56.400 -0.221 0.000 0.799 114 E CB -0.645 28.952 29.700 -0.172 0.000 0.752 114 E HN 0.211 nan 8.360 nan 0.000 0.449 115 G N 0.700 109.425 108.800 -0.125 0.000 2.422 115 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.218 115 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.218 115 G C 1.463 176.202 174.900 -0.269 0.000 1.140 115 G CA 1.081 46.102 45.100 -0.131 0.000 0.775 115 G HN 0.395 nan 8.290 nan 0.000 0.545 116 L N -1.055 120.047 121.223 -0.202 0.000 2.275 116 L HA 0.245 4.584 4.340 -0.002 0.000 0.215 116 L C 2.095 178.745 176.870 -0.365 0.000 1.119 116 L CA 1.085 55.774 54.840 -0.252 0.000 0.790 116 L CB -0.468 41.556 42.059 -0.059 0.000 0.919 116 L HN -0.004 nan 8.230 nan 0.000 0.443 117 R N -0.244 120.089 120.500 -0.280 0.000 2.335 117 R HA 0.242 4.581 4.340 -0.002 0.000 0.223 117 R C 0.502 176.643 176.300 -0.266 0.000 0.940 117 R CA -0.273 55.690 56.100 -0.229 0.000 1.086 117 R CB -0.335 29.871 30.300 -0.158 0.000 1.073 117 R HN 0.348 nan 8.270 nan 0.000 0.504 118 M N 2.127 121.479 119.600 -0.414 0.000 2.255 118 M HA -0.101 4.378 4.480 -0.002 0.000 0.356 118 M C -0.352 175.808 176.300 -0.233 0.000 1.338 118 M CA 1.303 56.396 55.300 -0.346 0.000 0.962 118 M CB 0.359 32.660 32.600 -0.498 0.000 1.877 118 M HN 0.091 nan 8.290 nan 0.000 0.463 119 E N 2.827 122.949 120.200 -0.131 0.000 2.320 119 E HA 0.750 5.099 4.350 -0.002 0.000 0.264 119 E C -0.237 176.340 176.600 -0.039 0.000 0.923 119 E CA -1.114 55.241 56.400 -0.075 0.000 0.796 119 E CB 1.693 31.357 29.700 -0.060 0.000 1.262 119 E HN 0.770 nan 8.360 nan 0.000 0.428 120 G N 0.176 108.967 108.800 -0.016 0.000 3.075 120 G HA2 0.606 4.565 3.960 -0.002 0.000 0.253 120 G HA3 0.606 4.565 3.960 -0.002 0.000 0.253 120 G C -1.115 173.786 174.900 0.001 0.000 1.353 120 G CA -0.628 44.472 45.100 0.001 0.000 1.051 120 G HN 0.584 nan 8.290 nan 0.000 0.553 121 E N -1.836 118.369 120.200 0.008 0.000 2.390 121 E HA 0.552 4.901 4.350 -0.002 0.000 0.277 121 E C -1.802 174.804 176.600 0.009 0.000 0.939 121 E CA -0.942 55.462 56.400 0.006 0.000 0.769 121 E CB 2.383 32.084 29.700 0.002 0.000 1.251 121 E HN 0.272 nan 8.360 nan 0.000 0.450 122 V N 2.277 122.194 119.914 0.005 0.000 2.409 122 V HA 0.394 4.513 4.120 -0.002 0.000 0.291 122 V C -0.367 175.719 176.094 -0.012 0.000 1.020 122 V CA -0.689 61.610 62.300 -0.001 0.000 0.848 122 V CB 0.816 32.640 31.823 0.002 0.000 0.990 122 V HN 0.526 nan 8.190 nan 0.000 0.430 123 L N 3.756 124.966 121.223 -0.022 0.000 2.334 123 L HA 0.655 4.994 4.340 -0.002 0.000 0.276 123 L C -0.054 176.794 176.870 -0.036 0.000 1.014 123 L CA -0.795 54.032 54.840 -0.021 0.000 0.815 123 L CB 1.808 43.856 42.059 -0.017 0.000 1.268 123 L HN 0.479 nan 8.230 nan 0.000 0.428 124 E N 1.563 121.751 120.200 -0.021 0.000 2.200 124 E HA 0.153 4.502 4.350 -0.002 0.000 0.283 124 E C 0.778 177.374 176.600 -0.006 0.000 1.015 124 E CA -0.141 56.244 56.400 -0.025 0.000 0.819 124 E CB 1.913 31.606 29.700 -0.012 0.000 1.081 124 E HN 0.819 nan 8.360 nan 0.000 0.397 125 G N 2.862 111.649 108.800 -0.021 0.000 2.422 125 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.218 125 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.218 125 G C 1.277 176.205 174.900 0.047 0.000 1.140 125 G CA 0.591 45.697 45.100 0.009 0.000 0.775 125 G HN 0.585 nan 8.290 nan 0.000 0.545 126 G N 0.326 109.138 108.800 0.021 0.000 2.708 126 G HA2 0.037 3.996 3.960 -0.002 0.000 0.210 126 G HA3 0.037 3.996 3.960 -0.002 0.000 0.210 126 G C 1.763 176.683 174.900 0.033 0.000 1.141 126 G CA 1.037 46.150 45.100 0.022 0.000 0.788 126 G HN 0.405 nan 8.290 nan 0.000 0.531 127 S N -0.569 115.166 115.700 0.058 0.000 2.425 127 S HA 0.096 4.565 4.470 -0.002 0.000 0.225 127 S C 1.611 176.274 174.600 0.105 0.000 1.024 127 S CA 0.241 58.481 58.200 0.066 0.000 0.951 127 S CB -0.118 63.127 63.200 0.075 0.000 0.796 127 S HN 0.453 nan 8.310 nan 0.000 0.498 128 F N 1.904 121.845 119.950 -0.016 0.000 2.453 128 F HA 0.249 4.775 4.527 -0.002 0.000 0.284 128 F C 0.539 176.332 175.800 -0.012 0.000 1.065 128 F CA 0.132 58.124 58.000 -0.013 0.000 1.411 128 F CB 0.608 39.600 39.000 -0.012 0.000 1.131 128 F HN 0.103 nan 8.300 nan 0.000 0.582 129 E N -0.693 119.594 120.200 0.143 0.000 2.308 129 E HA 0.518 4.867 4.350 -0.002 0.000 0.275 129 E C 0.046 176.666 176.600 0.033 0.000 0.890 129 E CA -0.288 56.145 56.400 0.054 0.000 0.754 129 E CB 1.683 31.457 29.700 0.124 0.000 1.207 129 E HN 0.015 nan 8.360 nan 0.000 0.426 130 A N 3.161 125.982 122.820 0.002 0.000 1.978 130 A HA -0.157 4.162 4.320 -0.002 0.000 0.220 130 A C 2.159 179.748 177.584 0.007 0.000 1.170 130 A CA 2.095 54.132 52.037 -0.000 0.000 0.636 130 A CB -0.831 18.163 19.000 -0.010 0.000 0.810 130 A HN 0.816 nan 8.150 nan 0.000 0.448 131 A N -1.197 121.631 122.820 0.015 0.000 2.119 131 A HA 0.111 4.430 4.320 -0.002 0.000 0.217 131 A C 1.825 179.418 177.584 0.015 0.000 1.153 131 A CA 1.472 53.517 52.037 0.014 0.000 0.692 131 A CB -0.286 18.725 19.000 0.018 0.000 0.799 131 A HN 0.362 nan 8.150 nan 0.000 0.458 132 S N -0.439 115.274 115.700 0.022 0.000 2.561 132 S HA 0.092 4.561 4.470 -0.002 0.000 0.245 132 S C 1.303 175.902 174.600 -0.003 0.000 1.001 132 S CA 0.089 58.296 58.200 0.011 0.000 1.002 132 S CB 0.088 63.303 63.200 0.024 0.000 0.805 132 S HN 0.799 nan 8.310 nan 0.000 0.458 133 K N 0.931 121.329 120.400 -0.004 0.000 2.362 133 K HA 0.067 4.386 4.320 -0.002 0.000 0.200 133 K C 1.144 177.725 176.600 -0.032 0.000 1.046 133 K CA 0.889 57.168 56.287 -0.013 0.000 0.952 133 K CB 0.009 32.504 32.500 -0.008 0.000 0.753 133 K HN -0.041 nan 8.250 nan 0.000 0.466 134 K N 1.331 121.710 120.400 -0.036 0.000 2.367 134 K HA 0.099 4.418 4.320 -0.002 0.000 0.194 134 K C 0.116 176.651 176.600 -0.109 0.000 1.027 134 K CA 0.232 56.486 56.287 -0.054 0.000 1.075 134 K CB 0.476 32.960 32.500 -0.027 0.000 0.845 134 K HN 0.175 nan 8.250 nan 0.000 0.529 135 K N 1.974 122.313 120.400 -0.103 0.000 2.234 135 K HA 0.283 4.602 4.320 -0.002 0.000 0.282 135 K C -0.264 176.220 176.600 -0.193 0.000 1.039 135 K CA -0.341 55.855 56.287 -0.152 0.000 0.928 135 K CB 0.513 32.963 32.500 -0.083 0.000 1.039 135 K HN 0.037 nan 8.250 nan 0.000 0.470 136 I N -0.057 120.317 120.570 -0.327 0.000 2.828 136 I HA 0.663 4.832 4.170 -0.002 0.000 0.302 136 I C -1.257 174.715 176.117 -0.241 0.000 1.101 136 I CA -1.110 60.022 61.300 -0.279 0.000 1.031 136 I CB 2.419 40.219 38.000 -0.332 0.000 1.231 136 I HN 0.554 nan 8.210 nan 0.000 0.427 137 A N 4.835 127.584 122.820 -0.118 0.000 2.287 137 A HA 0.696 5.015 4.320 -0.002 0.000 0.317 137 A C -0.694 176.887 177.584 -0.005 0.000 1.220 137 A CA -0.592 51.416 52.037 -0.047 0.000 0.835 137 A CB 1.279 20.260 19.000 -0.032 0.000 1.180 137 A HN 0.564 nan 8.150 nan 0.000 0.500 138 V N 4.334 124.279 119.914 0.052 0.000 2.320 138 V HA 0.216 4.335 4.120 -0.002 0.000 0.265 138 V C -0.113 176.014 176.094 0.055 0.000 1.048 138 V CA -0.269 62.075 62.300 0.074 0.000 0.865 138 V CB 0.865 32.775 31.823 0.145 0.000 1.043 138 V HN 0.595 nan 8.190 nan 0.000 0.474 139 V N 6.937 126.872 119.914 0.034 0.000 2.364 139 V HA 0.514 4.633 4.120 -0.002 0.000 0.272 139 V C 0.306 176.418 176.094 0.029 0.000 1.036 139 V CA -0.579 61.738 62.300 0.028 0.000 0.880 139 V CB 1.092 32.925 31.823 0.017 0.000 0.991 139 V HN 0.801 nan 8.190 nan 0.000 0.460 140 R N 3.686 124.206 120.500 0.034 0.000 2.803 140 R HA 0.644 4.983 4.340 -0.002 0.000 0.276 140 R C -0.538 175.786 176.300 0.040 0.000 0.978 140 R CA -0.976 55.147 56.100 0.038 0.000 0.939 140 R CB 2.408 32.734 30.300 0.045 0.000 1.179 140 R HN 0.578 nan 8.270 nan 0.000 0.472 141 R N 1.341 121.870 120.500 0.049 0.000 2.357 141 R HA 0.205 4.543 4.340 -0.002 0.000 0.296 141 R C -0.355 175.986 176.300 0.068 0.000 1.052 141 R CA -0.194 55.938 56.100 0.053 0.000 0.988 141 R CB 1.140 31.469 30.300 0.047 0.000 1.025 141 R HN 0.534 nan 8.270 nan 0.000 0.469 142 E N 3.188 123.418 120.200 0.050 0.000 2.277 142 E HA 0.369 4.718 4.350 -0.002 0.000 0.266 142 E C -2.375 174.248 176.600 0.037 0.000 0.901 142 E CA -2.158 54.265 56.400 0.039 0.000 0.782 142 E CB 2.528 32.243 29.700 0.026 0.000 1.228 142 E HN 0.329 nan 8.360 nan 0.000 0.424 143 P HA -0.022 nan 4.420 nan 0.000 0.274 143 P C 0.789 178.106 177.300 0.028 0.000 1.237 143 P CA -0.091 63.025 63.100 0.027 0.000 0.793 143 P CB 0.993 32.712 31.700 0.031 0.000 0.977 144 V N -1.655 118.274 119.914 0.024 0.000 2.951 144 V HA 0.305 4.424 4.120 -0.002 0.000 0.255 144 V C 1.259 177.379 176.094 0.043 0.000 1.088 144 V CA 1.469 63.799 62.300 0.050 0.000 1.109 144 V CB -1.263 30.616 31.823 0.095 0.000 0.724 144 V HN 0.883 nan 8.190 nan 0.000 0.471 145 G N 0.745 109.563 108.800 0.031 0.000 2.344 145 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.215 145 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.215 145 G C -0.687 174.218 174.900 0.008 0.000 1.293 145 G CA -0.125 44.988 45.100 0.023 0.000 1.305 145 G HN 0.766 nan 8.290 nan 0.000 0.484 146 L N 1.908 123.119 121.223 -0.019 0.000 2.264 146 L HA 0.799 5.138 4.340 -0.002 0.000 0.289 146 L C -0.120 176.735 176.870 -0.025 0.000 1.044 146 L CA -0.839 53.966 54.840 -0.058 0.000 0.807 146 L CB 1.495 43.467 42.059 -0.144 0.000 1.192 146 L HN 0.550 nan 8.230 nan 0.000 0.425 147 V N 6.419 126.330 119.914 -0.005 0.000 2.398 147 V HA 0.354 4.473 4.120 -0.002 0.000 0.286 147 V C -0.303 175.833 176.094 0.071 0.000 1.026 147 V CA -0.663 61.674 62.300 0.063 0.000 0.868 147 V CB 1.539 33.363 31.823 0.002 0.000 0.982 147 V HN 0.684 nan 8.190 nan 0.000 0.443 148 L N 5.972 127.269 121.223 0.123 0.000 2.261 148 L HA 0.768 5.107 4.340 -0.002 0.000 0.289 148 L C 0.349 177.346 176.870 0.211 0.000 1.059 148 L CA 0.054 54.977 54.840 0.139 0.000 0.816 148 L CB 0.673 42.803 42.059 0.118 0.000 1.191 148 L HN 0.710 nan 8.230 nan 0.000 0.431 149 A N 6.919 129.873 122.820 0.224 0.000 2.276 149 A HA 0.769 5.088 4.320 -0.002 0.000 0.316 149 A C -0.597 177.212 177.584 0.375 0.000 1.229 149 A CA -0.427 51.778 52.037 0.279 0.000 0.851 149 A CB 0.251 19.384 19.000 0.222 0.000 1.165 149 A HN 0.715 nan 8.150 nan 0.000 0.513 150 I N 2.846 123.616 120.570 0.333 0.000 2.468 150 I HA 0.277 4.446 4.170 -0.002 0.000 0.285 150 I C 0.370 176.606 176.117 0.199 0.000 1.039 150 I CA -0.302 61.182 61.300 0.306 0.000 1.074 150 I CB 2.151 40.375 38.000 0.373 0.000 1.228 150 I HN 0.706 nan 8.210 nan 0.000 0.436 151 S N 7.043 122.905 115.700 0.270 0.000 2.687 151 S HA 0.694 5.163 4.470 -0.002 0.000 0.283 151 S C -2.630 172.019 174.600 0.081 0.000 1.170 151 S CA -1.375 56.925 58.200 0.167 0.000 1.008 151 S CB 1.699 65.074 63.200 0.291 0.000 1.026 151 S HN 0.358 nan 8.310 nan 0.000 0.541 152 P HA 0.264 nan 4.420 nan 0.000 0.281 152 P C 0.654 178.015 177.300 0.101 0.000 1.264 152 P CA -0.789 62.335 63.100 0.039 0.000 0.824 152 P CB 0.553 32.238 31.700 -0.026 0.000 1.092 153 F N 1.922 121.939 119.950 0.112 0.000 2.171 153 F HA -0.170 4.356 4.527 -0.001 0.000 0.300 153 F C 1.689 177.565 175.800 0.128 0.000 1.090 153 F CA 1.668 59.737 58.000 0.116 0.000 1.293 153 F CB -1.896 37.169 39.000 0.108 0.000 1.013 153 F HN 0.159 nan 8.300 nan 0.000 0.486 154 N N -0.251 117.886 118.700 -0.937 0.000 2.381 154 N HA -0.210 4.529 4.740 -0.002 0.000 0.182 154 N C -0.426 174.676 175.510 -0.679 0.000 1.025 154 N CA 1.226 53.886 53.050 -0.649 0.000 0.888 154 N CB -0.851 37.280 38.487 -0.594 0.000 0.965 154 N HN 0.576 nan 8.380 nan 0.000 0.438 155 Y N -0.263 119.982 120.300 -0.092 0.000 2.569 155 Y HA 0.347 4.896 4.550 -0.002 0.000 0.310 155 Y C -1.855 174.045 175.900 -0.000 0.000 1.021 155 Y CA -1.726 56.341 58.100 -0.056 0.000 1.152 155 Y CB 1.510 39.924 38.460 -0.076 0.000 1.140 155 Y HN -0.042 nan 8.280 nan 0.000 0.621 156 P HA -0.163 nan 4.420 nan 0.000 0.218 156 P C 1.124 178.543 177.300 0.198 0.000 1.148 156 P CA 1.478 64.687 63.100 0.182 0.000 0.822 156 P CB 0.765 32.562 31.700 0.163 0.000 0.784 157 V N 0.157 120.146 119.914 0.125 0.000 2.492 157 V HA -0.060 4.059 4.120 -0.002 0.000 0.241 157 V C 2.713 178.832 176.094 0.042 0.000 1.041 157 V CA 1.493 63.842 62.300 0.082 0.000 1.057 157 V CB -1.576 30.282 31.823 0.058 0.000 0.711 157 V HN 0.142 nan 8.190 nan 0.000 0.468 158 N N 0.368 119.106 118.700 0.064 0.000 2.043 158 N HA -0.176 4.563 4.740 -0.002 0.000 0.193 158 N C 1.414 176.926 175.510 0.003 0.000 1.037 158 N CA 1.181 54.249 53.050 0.031 0.000 0.851 158 N CB -0.030 38.494 38.487 0.061 0.000 1.027 158 N HN 0.244 nan 8.380 nan 0.000 0.422 159 L N 0.611 121.858 121.223 0.039 0.000 2.675 159 L HA 0.149 4.488 4.340 -0.002 0.000 0.239 159 L C 1.395 178.279 176.870 0.024 0.000 1.151 159 L CA 0.363 55.212 54.840 0.014 0.000 0.905 159 L CB -0.659 41.417 42.059 0.030 0.000 1.057 159 L HN 0.249 nan 8.230 nan 0.000 0.435 160 A N -1.209 121.597 122.820 -0.024 0.000 1.969 160 A HA 0.323 4.642 4.320 -0.002 0.000 0.205 160 A C 2.197 179.682 177.584 -0.165 0.000 1.364 160 A CA 0.646 52.574 52.037 -0.182 0.000 0.756 160 A CB -0.820 17.904 19.000 -0.460 0.000 0.988 160 A HN 0.318 nan 8.150 nan 0.000 0.490 161 G N 0.573 109.320 108.800 -0.087 0.000 2.470 161 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.220 161 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.220 161 G C 1.711 176.619 174.900 0.013 0.000 1.121 161 G CA 1.673 46.770 45.100 -0.006 0.000 0.766 161 G HN 0.830 nan 8.290 nan 0.000 0.553 162 S N -0.268 115.431 115.700 -0.002 0.000 2.515 162 S HA 0.100 4.569 4.470 -0.002 0.000 0.231 162 S C 1.863 176.487 174.600 0.041 0.000 0.987 162 S CA 1.078 59.287 58.200 0.015 0.000 0.936 162 S CB 0.058 63.252 63.200 -0.010 0.000 0.766 162 S HN 0.487 nan 8.310 nan 0.000 0.528 163 K N 0.396 120.816 120.400 0.032 0.000 2.344 163 K HA 0.399 4.718 4.320 -0.002 0.000 0.200 163 K C 1.851 178.471 176.600 0.033 0.000 1.132 163 K CA 0.415 56.731 56.287 0.047 0.000 0.935 163 K CB -0.144 32.399 32.500 0.072 0.000 1.089 163 K HN 0.259 nan 8.250 nan 0.000 0.496 164 I N 1.933 122.511 120.570 0.012 0.000 2.142 164 I HA -0.282 3.887 4.170 -0.002 0.000 0.240 164 I C 2.593 178.766 176.117 0.093 0.000 1.078 164 I CA 1.457 62.773 61.300 0.026 0.000 1.343 164 I CB -0.433 37.545 38.000 -0.037 0.000 1.046 164 I HN 0.136 nan 8.210 nan 0.000 0.405 165 A N 1.239 124.130 122.820 0.117 0.000 1.858 165 A HA -0.105 4.214 4.320 -0.002 0.000 0.216 165 A C 0.090 177.738 177.584 0.107 0.000 1.190 165 A CA 1.728 53.845 52.037 0.134 0.000 0.617 165 A CB -1.969 17.094 19.000 0.105 0.000 0.827 165 A HN 0.265 nan 8.150 nan 0.000 0.443 166 P HA -0.088 nan 4.420 nan 0.000 0.218 166 P C 1.639 178.970 177.300 0.051 0.000 1.148 166 P CA 1.759 64.896 63.100 0.062 0.000 0.822 166 P CB -0.045 31.687 31.700 0.054 0.000 0.784 167 A N -0.485 122.361 122.820 0.043 0.000 1.841 167 A HA -0.134 4.185 4.320 -0.002 0.000 0.214 167 A C 2.173 179.831 177.584 0.123 0.000 1.195 167 A CA 1.310 53.363 52.037 0.027 0.000 0.611 167 A CB -1.577 17.423 19.000 0.000 0.000 0.835 167 A HN 0.072 nan 8.150 nan 0.000 0.443 168 L N -0.892 120.447 121.223 0.192 0.000 2.046 168 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 168 L C 2.533 179.633 176.870 0.384 0.000 1.077 168 L CA 1.344 56.413 54.840 0.383 0.000 0.747 168 L CB -0.611 41.674 42.059 0.377 0.000 0.896 168 L HN 0.451 nan 8.230 nan 0.000 0.432 169 I N 0.588 121.299 120.570 0.234 0.000 2.335 169 I HA -0.241 3.928 4.170 -0.002 0.000 0.251 169 I C 2.413 178.640 176.117 0.183 0.000 1.129 169 I CA 1.463 62.865 61.300 0.171 0.000 1.402 169 I CB -0.312 37.757 38.000 0.115 0.000 1.069 169 I HN 0.126 nan 8.210 nan 0.000 0.424 170 A N -0.282 122.636 122.820 0.163 0.000 2.168 170 A HA 0.352 4.671 4.320 -0.002 0.000 0.215 170 A C 1.910 179.538 177.584 0.074 0.000 1.152 170 A CA 0.787 52.924 52.037 0.167 0.000 0.716 170 A CB -0.964 18.091 19.000 0.092 0.000 0.794 170 A HN 0.928 nan 8.150 nan 0.000 0.465 171 G N -1.179 107.649 108.800 0.046 0.000 2.148 171 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.203 171 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.203 171 G C -0.118 174.902 174.900 0.199 0.000 0.993 171 G CA 0.014 45.090 45.100 -0.040 0.000 0.661 171 G HN 0.468 nan 8.290 nan 0.000 0.518 172 N N -0.306 118.535 118.700 0.235 0.000 2.458 172 N HA 0.648 5.386 4.740 -0.002 0.000 0.271 172 N C 0.452 176.083 175.510 0.202 0.000 1.210 172 N CA 0.384 53.535 53.050 0.168 0.000 0.978 172 N CB 2.024 40.546 38.487 0.057 0.000 1.206 172 N HN 0.708 nan 8.380 nan 0.000 0.536 173 V N -1.585 118.361 119.914 0.053 0.000 2.769 173 V HA 0.599 4.718 4.120 -0.002 0.000 0.312 173 V C -0.167 175.882 176.094 -0.075 0.000 1.058 173 V CA -0.837 61.416 62.300 -0.079 0.000 0.952 173 V CB 1.941 33.696 31.823 -0.113 0.000 1.019 173 V HN 0.378 nan 8.190 nan 0.000 0.445 174 I N 2.276 122.773 120.570 -0.122 0.000 2.493 174 I HA 0.774 4.942 4.170 -0.002 0.000 0.298 174 I C 0.187 176.200 176.117 -0.173 0.000 0.998 174 I CA -0.552 60.685 61.300 -0.105 0.000 1.137 174 I CB 1.833 39.791 38.000 -0.070 0.000 1.310 174 I HN 1.014 nan 8.210 nan 0.000 0.445 175 A N 6.611 129.386 122.820 -0.074 0.000 2.363 175 A HA 0.510 4.829 4.320 -0.002 0.000 0.296 175 A C -1.134 176.472 177.584 0.036 0.000 1.237 175 A CA -0.427 51.585 52.037 -0.042 0.000 0.773 175 A CB 0.447 19.546 19.000 0.165 0.000 1.153 175 A HN 0.439 nan 8.150 nan 0.000 0.473 176 F N 3.197 123.000 119.950 -0.245 0.000 2.404 176 F HA 0.689 5.215 4.527 -0.001 0.000 0.354 176 F C -0.034 175.732 175.800 -0.056 0.000 1.122 176 F CA -1.237 56.685 58.000 -0.131 0.000 1.080 176 F CB 1.508 40.408 39.000 -0.168 0.000 1.131 176 F HN 0.381 nan 8.300 nan 0.000 0.471 177 K N 9.432 129.661 120.400 -0.286 0.000 2.464 177 K HA 0.501 4.820 4.320 -0.002 0.000 0.252 177 K C -3.054 173.279 176.600 -0.444 0.000 1.000 177 K CA -2.453 53.603 56.287 -0.385 0.000 0.951 177 K CB 1.034 33.495 32.500 -0.066 0.000 1.183 177 K HN 0.311 nan 8.250 nan 0.000 0.445 178 P HA 0.326 nan 4.420 nan 0.000 0.279 178 P C -2.655 174.610 177.300 -0.057 0.000 1.282 178 P CA -1.671 61.254 63.100 -0.293 0.000 0.788 178 P CB 0.302 31.817 31.700 -0.308 0.000 1.139 179 P HA 0.090 nan 4.420 nan 0.000 0.277 179 P C 0.801 178.139 177.300 0.064 0.000 1.240 179 P CA 0.045 63.203 63.100 0.098 0.000 0.798 179 P CB 0.377 32.187 31.700 0.184 0.000 0.979 180 T N 0.259 114.848 114.554 0.057 0.000 2.622 180 T HA -0.193 4.156 4.350 -0.002 0.000 0.266 180 T C 1.011 175.741 174.700 0.050 0.000 1.047 180 T CA 1.605 63.728 62.100 0.039 0.000 1.159 180 T CB -0.598 68.293 68.868 0.039 0.000 0.863 180 T HN 0.431 nan 8.240 nan 0.000 0.422 181 Q N 1.066 120.908 119.800 0.070 0.000 2.513 181 Q HA 0.414 4.753 4.340 -0.002 0.000 0.227 181 Q C 0.624 176.704 176.000 0.132 0.000 1.257 181 Q CA 0.399 56.251 55.803 0.082 0.000 0.915 181 Q CB -0.425 28.343 28.738 0.050 0.000 1.507 181 Q HN 0.525 nan 8.270 nan 0.000 0.543 182 G N 1.047 109.900 108.800 0.090 0.000 2.613 182 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.199 182 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.199 182 G C 1.036 175.970 174.900 0.057 0.000 0.991 182 G CA 0.124 45.282 45.100 0.097 0.000 0.756 182 G HN 0.441 nan 8.290 nan 0.000 0.515 183 S N 0.312 116.023 115.700 0.018 0.000 2.399 183 S HA 0.029 4.498 4.470 -0.002 0.000 0.231 183 S C 2.288 176.852 174.600 -0.061 0.000 1.022 183 S CA 1.283 59.470 58.200 -0.022 0.000 0.983 183 S CB -0.188 62.993 63.200 -0.032 0.000 0.803 183 S HN 0.509 nan 8.310 nan 0.000 0.480 184 I N 0.956 121.446 120.570 -0.133 0.000 2.202 184 I HA -0.150 4.019 4.170 -0.002 0.000 0.242 184 I C 2.425 178.401 176.117 -0.235 0.000 1.091 184 I CA 0.856 61.939 61.300 -0.362 0.000 1.368 184 I CB -0.461 37.269 38.000 -0.450 0.000 1.058 184 I HN 0.209 nan 8.210 nan 0.000 0.410 185 S N 0.903 116.555 115.700 -0.082 0.000 2.359 185 S HA -0.157 4.312 4.470 -0.002 0.000 0.224 185 S C 2.148 176.809 174.600 0.101 0.000 1.035 185 S CA 1.517 59.720 58.200 0.005 0.000 1.018 185 S CB -0.829 62.397 63.200 0.043 0.000 0.876 185 S HN 0.646 nan 8.310 nan 0.000 0.448 186 G N 1.664 110.565 108.800 0.168 0.000 2.440 186 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.218 186 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.218 186 G C 1.285 176.411 174.900 0.377 0.000 1.154 186 G CA 0.716 46.047 45.100 0.384 0.000 0.767 186 G HN 0.456 nan 8.290 nan 0.000 0.552 187 L N -0.159 121.185 121.223 0.202 0.000 2.217 187 L HA 0.094 4.433 4.340 -0.002 0.000 0.211 187 L C 2.804 179.848 176.870 0.291 0.000 1.107 187 L CA 0.191 55.198 54.840 0.280 0.000 0.783 187 L CB -0.294 41.883 42.059 0.197 0.000 0.919 187 L HN 0.196 nan 8.230 nan 0.000 0.442 188 L N -0.551 120.761 121.223 0.150 0.000 2.093 188 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 188 L C 2.526 179.504 176.870 0.181 0.000 1.085 188 L CA 0.672 55.593 54.840 0.136 0.000 0.755 188 L CB -0.287 41.806 42.059 0.056 0.000 0.904 188 L HN 0.276 nan 8.230 nan 0.000 0.435 189 L N 0.254 121.610 121.223 0.222 0.000 2.056 189 L HA -0.096 4.243 4.340 -0.002 0.000 0.207 189 L C 2.617 179.687 176.870 0.332 0.000 1.078 189 L CA 1.954 56.932 54.840 0.231 0.000 0.749 189 L CB -0.741 41.469 42.059 0.253 0.000 0.901 189 L HN 0.112 nan 8.230 nan 0.000 0.433 190 A N -0.644 122.449 122.820 0.455 0.000 1.940 190 A HA -0.264 4.055 4.320 -0.002 0.000 0.219 190 A C 2.173 179.960 177.584 0.338 0.000 1.176 190 A CA 1.941 54.287 52.037 0.515 0.000 0.631 190 A CB -0.707 18.678 19.000 0.642 0.000 0.814 190 A HN 0.645 nan 8.150 nan 0.000 0.446 191 E N -0.436 120.017 120.200 0.422 0.000 2.118 191 E HA -0.171 4.178 4.350 -0.002 0.000 0.195 191 E C 2.321 178.995 176.600 0.124 0.000 0.992 191 E CA 0.991 57.603 56.400 0.353 0.000 0.804 191 E CB -0.293 29.527 29.700 0.200 0.000 0.741 191 E HN 0.658 nan 8.360 nan 0.000 0.458 192 A N 0.585 123.424 122.820 0.033 0.000 1.902 192 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 192 A C 1.871 179.304 177.584 -0.251 0.000 1.181 192 A CA 1.208 53.165 52.037 -0.133 0.000 0.623 192 A CB -0.758 18.098 19.000 -0.240 0.000 0.818 192 A HN 0.194 nan 8.150 nan 0.000 0.443 193 F N 0.044 119.806 119.950 -0.314 0.000 2.234 193 F HA -0.040 4.486 4.527 -0.002 0.000 0.299 193 F C 2.718 178.325 175.800 -0.322 0.000 1.087 193 F CA 0.955 58.686 58.000 -0.447 0.000 1.340 193 F CB -0.285 38.081 39.000 -1.057 0.000 1.031 193 F HN 0.263 nan 8.300 nan 0.000 0.500 194 A N -0.416 122.274 122.820 -0.216 0.000 1.929 194 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 194 A C 2.132 179.725 177.584 0.014 0.000 1.176 194 A CA 1.595 53.465 52.037 -0.278 0.000 0.628 194 A CB -0.720 18.009 19.000 -0.452 0.000 0.816 194 A HN 0.415 nan 8.150 nan 0.000 0.444 195 E N -0.102 120.117 120.200 0.032 0.000 2.208 195 E HA -0.020 4.329 4.350 -0.002 0.000 0.193 195 E C 1.883 178.516 176.600 0.056 0.000 0.988 195 E CA 0.710 57.145 56.400 0.058 0.000 0.828 195 E CB -0.171 29.551 29.700 0.036 0.000 0.763 195 E HN 0.534 nan 8.360 nan 0.000 0.478 196 A N 0.375 123.214 122.820 0.032 0.000 2.119 196 A HA 0.096 4.415 4.320 -0.002 0.000 0.217 196 A C 1.819 179.542 177.584 0.232 0.000 1.153 196 A CA 1.100 53.194 52.037 0.095 0.000 0.692 196 A CB -0.596 18.433 19.000 0.049 0.000 0.799 196 A HN 0.471 nan 8.150 nan 0.000 0.458 197 G N -1.624 107.284 108.800 0.180 0.000 2.160 197 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.244 197 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.244 197 G C -0.098 174.905 174.900 0.171 0.000 1.022 197 G CA 0.152 45.386 45.100 0.222 0.000 0.741 197 G HN 0.367 nan 8.290 nan 0.000 0.508 198 L N 0.701 121.882 121.223 -0.069 0.000 2.506 198 L HA 0.347 4.686 4.340 -0.002 0.000 0.281 198 L C -1.114 175.598 176.870 -0.265 0.000 1.228 198 L CA -0.806 53.706 54.840 -0.548 0.000 0.850 198 L CB -0.217 41.544 42.059 -0.497 0.000 1.110 198 L HN 0.002 nan 8.230 nan 0.000 0.496 199 P HA 0.046 nan 4.420 nan 0.000 0.267 199 P C -0.886 176.336 177.300 -0.129 0.000 1.201 199 P CA -0.198 62.841 63.100 -0.102 0.000 0.775 199 P CB 0.389 32.077 31.700 -0.019 0.000 0.854 200 A N 2.368 125.142 122.820 -0.077 0.000 2.511 200 A HA 0.418 4.737 4.320 -0.002 0.000 0.242 200 A C 1.600 179.078 177.584 -0.178 0.000 1.069 200 A CA 0.743 52.705 52.037 -0.126 0.000 0.763 200 A CB -1.270 17.669 19.000 -0.102 0.000 1.001 200 A HN 0.882 nan 8.150 nan 0.000 0.498 201 G N 0.931 109.586 108.800 -0.242 0.000 2.253 201 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.251 201 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.251 201 G C 1.000 175.743 174.900 -0.263 0.000 0.998 201 G CA 0.697 45.643 45.100 -0.257 0.000 0.621 201 G HN 1.206 nan 8.290 nan 0.000 0.524 202 V N -0.334 119.392 119.914 -0.313 0.000 2.307 202 V HA 0.262 4.381 4.120 -0.002 0.000 0.245 202 V C 1.180 177.070 176.094 -0.340 0.000 1.045 202 V CA 2.103 64.106 62.300 -0.495 0.000 1.024 202 V CB -0.238 31.008 31.823 -0.961 0.000 0.651 202 V HN 0.534 nan 8.190 nan 0.000 0.449 203 F N 1.480 121.222 119.950 -0.348 0.000 2.477 203 F HA 0.563 5.089 4.527 -0.001 0.000 0.335 203 F C -0.331 175.391 175.800 -0.130 0.000 1.130 203 F CA -0.817 57.023 58.000 -0.268 0.000 0.948 203 F CB 0.866 39.674 39.000 -0.319 0.000 1.154 203 F HN 0.029 nan 8.300 nan 0.000 0.439 204 N N 2.690 120.858 118.700 -0.887 0.000 2.357 204 N HA 0.432 5.171 4.740 -0.002 0.000 0.284 204 N C -1.307 173.782 175.510 -0.702 0.000 1.236 204 N CA -0.604 52.064 53.050 -0.637 0.000 0.774 204 N CB 2.280 40.535 38.487 -0.386 0.000 1.534 204 N HN 0.604 nan 8.380 nan 0.000 0.478 205 T N -1.962 112.359 114.554 -0.388 0.000 2.887 205 T HA 0.769 5.118 4.350 -0.002 0.000 0.288 205 T C -0.288 174.295 174.700 -0.195 0.000 1.021 205 T CA -0.646 61.302 62.100 -0.254 0.000 1.000 205 T CB 1.022 69.848 68.868 -0.070 0.000 1.034 205 T HN 0.343 nan 8.240 nan 0.000 0.467 206 I N 2.477 122.918 120.570 -0.215 0.000 2.533 206 I HA 0.528 4.697 4.170 -0.002 0.000 0.290 206 I C -0.083 175.941 176.117 -0.154 0.000 1.056 206 I CA -0.801 60.402 61.300 -0.163 0.000 1.057 206 I CB 2.550 40.460 38.000 -0.149 0.000 1.240 206 I HN 1.028 nan 8.210 nan 0.000 0.423 207 T N 1.502 116.002 114.554 -0.091 0.000 2.906 207 T HA 0.950 5.299 4.350 -0.002 0.000 0.295 207 T C -0.373 174.306 174.700 -0.035 0.000 1.061 207 T CA -0.879 61.181 62.100 -0.065 0.000 1.000 207 T CB 2.370 71.219 68.868 -0.032 0.000 1.103 207 T HN 1.094 nan 8.240 nan 0.000 0.486 208 G N 0.609 109.397 108.800 -0.020 0.000 2.358 208 G HA2 0.413 4.372 3.960 -0.002 0.000 0.303 208 G HA3 0.413 4.372 3.960 -0.002 0.000 0.303 208 G C -1.435 173.469 174.900 0.006 0.000 1.537 208 G CA -1.292 43.804 45.100 -0.007 0.000 0.928 208 G HN 0.796 nan 8.290 nan 0.000 0.656 209 R N 0.438 120.945 120.500 0.012 0.000 2.421 209 R HA 0.458 4.797 4.340 -0.002 0.000 0.305 209 R C 1.699 178.017 176.300 0.030 0.000 1.039 209 R CA 0.646 56.759 56.100 0.022 0.000 1.003 209 R CB 0.560 30.872 30.300 0.020 0.000 0.959 209 R HN 1.071 nan 8.270 nan 0.000 0.427 210 G N 1.830 110.655 108.800 0.042 0.000 2.615 210 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.213 210 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.213 210 G C 0.866 175.795 174.900 0.048 0.000 1.135 210 G CA 0.820 45.955 45.100 0.057 0.000 0.772 210 G HN 0.712 nan 8.290 nan 0.000 0.542 211 S N -1.402 114.319 115.700 0.035 0.000 2.503 211 S HA 0.160 4.629 4.470 -0.002 0.000 0.215 211 S C 1.640 176.254 174.600 0.023 0.000 1.003 211 S CA 0.726 58.942 58.200 0.027 0.000 0.910 211 S CB 0.382 63.593 63.200 0.019 0.000 0.790 211 S HN 0.480 nan 8.310 nan 0.000 0.514 212 E N 1.163 121.376 120.200 0.022 0.000 2.332 212 E HA 0.208 4.557 4.350 -0.002 0.000 0.202 212 E C 1.631 178.244 176.600 0.022 0.000 0.877 212 E CA 0.690 57.098 56.400 0.013 0.000 0.979 212 E CB 0.235 29.934 29.700 -0.003 0.000 0.969 212 E HN 0.758 nan 8.360 nan 0.000 0.495 213 I N -3.594 117.000 120.570 0.040 0.000 4.154 213 I HA 0.483 4.652 4.170 -0.002 0.000 0.334 213 I C 1.828 178.021 176.117 0.127 0.000 1.371 213 I CA 0.158 61.508 61.300 0.083 0.000 1.110 213 I CB 0.540 38.571 38.000 0.052 0.000 1.085 213 I HN 0.004 nan 8.210 nan 0.000 0.398 214 G N 2.144 110.996 108.800 0.087 0.000 2.529 214 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.219 214 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.219 214 G C 1.050 176.000 174.900 0.084 0.000 1.177 214 G CA 1.733 46.882 45.100 0.082 0.000 0.773 214 G HN 0.378 nan 8.290 nan 0.000 0.573 215 D N -1.064 119.386 120.400 0.083 0.000 2.149 215 D HA -0.052 4.587 4.640 -0.002 0.000 0.201 215 D C 1.931 178.296 176.300 0.108 0.000 0.972 215 D CA 0.464 54.505 54.000 0.069 0.000 0.835 215 D CB -0.358 40.475 40.800 0.055 0.000 0.966 215 D HN 0.371 nan 8.370 nan 0.000 0.476 216 Y N 2.043 122.371 120.300 0.047 0.000 2.128 216 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 216 Y C 2.182 178.176 175.900 0.157 0.000 1.154 216 Y CA 1.512 59.660 58.100 0.080 0.000 1.149 216 Y CB -0.382 38.115 38.460 0.061 0.000 0.976 216 Y HN 0.024 nan 8.280 nan 0.000 0.505 217 I N -2.846 117.846 120.570 0.205 0.000 2.361 217 I HA -0.164 4.004 4.170 -0.002 0.000 0.251 217 I C 1.812 178.035 176.117 0.178 0.000 1.133 217 I CA 1.314 62.752 61.300 0.229 0.000 1.413 217 I CB -0.962 37.162 38.000 0.207 0.000 1.073 217 I HN 0.056 nan 8.210 nan 0.000 0.424 218 V N 1.525 121.489 119.914 0.082 0.000 2.446 218 V HA -0.127 3.992 4.120 -0.002 0.000 0.244 218 V C 2.435 178.519 176.094 -0.016 0.000 1.039 218 V CA 1.733 64.047 62.300 0.022 0.000 1.045 218 V CB -0.598 31.217 31.823 -0.014 0.000 0.681 218 V HN 0.398 nan 8.190 nan 0.000 0.459 219 E N -1.187 118.992 120.200 -0.035 0.000 2.274 219 E HA -0.111 4.238 4.350 -0.002 0.000 0.194 219 E C 0.923 177.460 176.600 -0.104 0.000 0.996 219 E CA -0.048 56.308 56.400 -0.074 0.000 0.840 219 E CB -0.056 29.597 29.700 -0.078 0.000 0.772 219 E HN 0.544 nan 8.360 nan 0.000 0.491 220 H N 1.534 120.478 119.070 -0.209 0.000 3.094 220 H HA -0.047 4.508 4.556 -0.002 0.000 0.320 220 H C 0.904 176.133 175.328 -0.166 0.000 1.000 220 H CA 0.657 56.578 56.048 -0.210 0.000 1.413 220 H CB 0.836 30.551 29.762 -0.077 0.000 1.405 220 H HN 0.068 nan 8.280 nan 0.000 0.586 221 Q N 3.744 123.513 119.800 -0.050 0.000 2.482 221 Q HA 0.034 4.373 4.340 -0.002 0.000 0.209 221 Q C 1.688 177.723 176.000 0.059 0.000 0.961 221 Q CA 0.692 56.490 55.803 -0.008 0.000 0.945 221 Q CB 0.172 28.869 28.738 -0.068 0.000 1.012 221 Q HN 0.699 nan 8.270 nan 0.000 0.515 222 A N -0.086 122.866 122.820 0.219 0.000 2.021 222 A HA 0.040 4.359 4.320 -0.002 0.000 0.216 222 A C 1.091 178.525 177.584 -0.250 0.000 1.163 222 A CA 0.129 52.136 52.037 -0.050 0.000 0.676 222 A CB 0.214 19.103 19.000 -0.185 0.000 0.818 222 A HN 0.126 nan 8.150 nan 0.000 0.453 223 V N 1.651 121.358 119.914 -0.346 0.000 2.521 223 V HA 0.013 4.132 4.120 -0.002 0.000 0.286 223 V C 0.685 176.709 176.094 -0.115 0.000 1.034 223 V CA 0.564 62.680 62.300 -0.306 0.000 1.045 223 V CB 0.544 32.192 31.823 -0.291 0.000 0.974 223 V HN 0.592 nan 8.190 nan 0.000 0.480 224 N N 2.778 121.451 118.700 -0.045 0.000 2.414 224 N HA 0.241 4.980 4.740 -0.002 0.000 0.177 224 N C -0.431 175.155 175.510 0.127 0.000 1.062 224 N CA 0.170 53.239 53.050 0.032 0.000 0.890 224 N CB 0.560 39.078 38.487 0.051 0.000 1.070 224 N HN 0.585 nan 8.380 nan 0.000 0.454 225 F N 0.802 120.727 119.950 -0.041 0.000 2.615 225 F HA 0.482 5.008 4.527 -0.002 0.000 0.312 225 F C -2.013 173.790 175.800 0.004 0.000 1.119 225 F CA -1.195 56.801 58.000 -0.007 0.000 0.979 225 F CB 1.146 40.154 39.000 0.014 0.000 1.266 225 F HN -0.284 nan 8.300 nan 0.000 0.444 226 I N 4.686 125.235 120.570 -0.035 0.000 2.378 226 I HA 0.344 4.513 4.170 -0.002 0.000 0.291 226 I C -0.651 175.584 176.117 0.197 0.000 0.992 226 I CA -0.327 61.039 61.300 0.111 0.000 1.154 226 I CB 1.805 39.801 38.000 -0.007 0.000 1.315 226 I HN 0.588 nan 8.210 nan 0.000 0.448 227 N N 6.152 125.097 118.700 0.409 0.000 2.518 227 N HA 0.508 5.247 4.740 -0.002 0.000 0.254 227 N C -1.563 174.171 175.510 0.373 0.000 0.979 227 N CA -0.456 52.858 53.050 0.441 0.000 0.930 227 N CB 1.019 39.764 38.487 0.429 0.000 1.152 227 N HN 0.490 nan 8.380 nan 0.000 0.505 228 F N 2.285 122.330 119.950 0.158 0.000 2.563 228 F HA 0.580 5.106 4.527 -0.002 0.000 0.316 228 F C -1.072 174.809 175.800 0.135 0.000 1.076 228 F CA -0.431 57.650 58.000 0.135 0.000 0.921 228 F CB 1.945 41.002 39.000 0.096 0.000 1.209 228 F HN 0.181 nan 8.300 nan 0.000 0.462 229 S N 3.098 118.329 115.700 -0.782 0.000 2.733 229 S HA 0.827 5.296 4.470 -0.002 0.000 0.294 229 S C -0.288 173.654 174.600 -1.096 0.000 1.149 229 S CA -0.278 57.565 58.200 -0.596 0.000 1.034 229 S CB 1.181 64.261 63.200 -0.199 0.000 1.015 229 S HN 1.213 nan 8.310 nan 0.000 0.486 230 G N 1.561 109.906 108.800 -0.758 0.000 2.435 230 G HA2 0.517 4.476 3.960 -0.002 0.000 0.296 230 G HA3 0.517 4.476 3.960 -0.002 0.000 0.296 230 G C -0.727 174.245 174.900 0.120 0.000 1.240 230 G CA -0.316 44.590 45.100 -0.323 0.000 0.872 230 G HN 0.851 nan 8.290 nan 0.000 0.480 231 S N -0.722 115.107 115.700 0.214 0.000 2.593 231 S HA 0.383 4.852 4.470 -0.002 0.000 0.269 231 S C 1.316 176.048 174.600 0.220 0.000 1.334 231 S CA 0.927 59.215 58.200 0.147 0.000 1.015 231 S CB 1.250 64.492 63.200 0.071 0.000 0.912 231 S HN 0.709 nan 8.310 nan 0.000 0.541 232 T N 2.228 116.885 114.554 0.172 0.000 2.788 232 T HA -0.003 4.346 4.350 -0.002 0.000 0.268 232 T C 2.045 176.797 174.700 0.086 0.000 1.044 232 T CA 1.570 63.765 62.100 0.158 0.000 1.139 232 T CB -1.036 67.940 68.868 0.180 0.000 0.867 232 T HN 0.851 nan 8.240 nan 0.000 0.454 233 G N 2.136 110.975 108.800 0.065 0.000 2.453 233 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.215 233 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.215 233 G C 1.411 176.309 174.900 -0.004 0.000 1.201 233 G CA 0.503 45.615 45.100 0.020 0.000 0.784 233 G HN 0.379 nan 8.290 nan 0.000 0.545 234 I N 2.091 122.671 120.570 0.016 0.000 2.361 234 I HA -0.085 4.084 4.170 -0.002 0.000 0.251 234 I C 2.984 178.951 176.117 -0.249 0.000 1.133 234 I CA 1.198 62.456 61.300 -0.071 0.000 1.413 234 I CB -1.579 36.443 38.000 0.036 0.000 1.073 234 I HN 0.238 nan 8.210 nan 0.000 0.424 235 G N 0.600 109.316 108.800 -0.140 0.000 2.421 235 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.216 235 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.216 235 G C 1.516 176.335 174.900 -0.135 0.000 1.171 235 G CA 0.247 45.238 45.100 -0.181 0.000 0.775 235 G HN 0.357 nan 8.290 nan 0.000 0.543 236 E N 0.179 120.340 120.200 -0.066 0.000 2.085 236 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 236 E C 2.476 179.025 176.600 -0.085 0.000 0.994 236 E CA 0.800 57.164 56.400 -0.060 0.000 0.801 236 E CB -0.192 29.484 29.700 -0.040 0.000 0.743 236 E HN 0.425 nan 8.360 nan 0.000 0.453 237 R N 0.678 121.116 120.500 -0.103 0.000 2.081 237 R HA -0.073 4.266 4.340 -0.002 0.000 0.235 237 R C 2.469 178.690 176.300 -0.130 0.000 1.131 237 R CA 0.916 56.955 56.100 -0.103 0.000 0.960 237 R CB -0.171 30.071 30.300 -0.096 0.000 0.856 237 R HN 0.122 nan 8.270 nan 0.000 0.436 238 I N 0.191 120.639 120.570 -0.202 0.000 2.454 238 I HA -0.160 4.009 4.170 -0.002 0.000 0.254 238 I C 2.356 178.381 176.117 -0.153 0.000 1.156 238 I CA 1.136 62.308 61.300 -0.214 0.000 1.433 238 I CB -0.517 37.264 38.000 -0.364 0.000 1.082 238 I HN 0.410 nan 8.210 nan 0.000 0.432 239 G N 1.063 109.784 108.800 -0.133 0.000 2.459 239 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 239 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 239 G C 1.756 176.604 174.900 -0.087 0.000 1.183 239 G CA 0.677 45.717 45.100 -0.099 0.000 0.776 239 G HN 0.298 nan 8.290 nan 0.000 0.552 240 K N -0.319 120.035 120.400 -0.078 0.000 2.001 240 K HA 0.067 4.386 4.320 -0.002 0.000 0.208 240 K C 2.696 179.257 176.600 -0.066 0.000 1.048 240 K CA 1.227 57.475 56.287 -0.064 0.000 0.932 240 K CB -0.267 32.200 32.500 -0.055 0.000 0.715 240 K HN 0.280 nan 8.250 nan 0.000 0.437 241 M N 0.376 119.932 119.600 -0.072 0.000 2.435 241 M HA -0.127 4.352 4.480 -0.002 0.000 0.262 241 M C 2.201 178.457 176.300 -0.073 0.000 1.065 241 M CA 1.071 56.331 55.300 -0.067 0.000 1.076 241 M CB -0.315 32.244 32.600 -0.067 0.000 1.403 241 M HN 0.177 nan 8.290 nan 0.000 0.454 242 A N 0.352 123.121 122.820 -0.086 0.000 1.968 242 A HA 0.256 4.575 4.320 -0.002 0.000 0.217 242 A C 1.802 179.338 177.584 -0.080 0.000 1.169 242 A CA 1.503 53.483 52.037 -0.095 0.000 0.638 242 A CB -0.796 18.131 19.000 -0.121 0.000 0.812 242 A HN 0.590 nan 8.150 nan 0.000 0.446 243 G N -0.143 108.615 108.800 -0.069 0.000 2.559 243 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.282 243 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.282 243 G C 0.844 175.711 174.900 -0.056 0.000 1.177 243 G CA 0.856 45.922 45.100 -0.057 0.000 0.960 243 G HN 1.119 nan 8.290 nan 0.000 0.540 244 M N 0.013 119.582 119.600 -0.051 0.000 2.346 244 M HA 0.513 4.992 4.480 -0.002 0.000 0.280 244 M C 0.783 177.052 176.300 -0.052 0.000 1.075 244 M CA -0.233 55.039 55.300 -0.046 0.000 0.989 244 M CB 0.527 33.108 32.600 -0.033 0.000 1.447 244 M HN 0.269 nan 8.290 nan 0.000 0.511 245 R N 3.182 123.641 120.500 -0.068 0.000 2.594 245 R HA 0.352 4.691 4.340 -0.002 0.000 0.272 245 R C -2.210 174.006 176.300 -0.139 0.000 1.074 245 R CA -1.348 54.704 56.100 -0.079 0.000 1.105 245 R CB 0.035 30.285 30.300 -0.082 0.000 1.008 245 R HN 0.111 nan 8.270 nan 0.000 0.472 246 P HA 0.102 nan 4.420 nan 0.000 0.271 246 P C -0.625 176.193 177.300 -0.802 0.000 1.216 246 P CA 0.177 63.102 63.100 -0.292 0.000 0.776 246 P CB 0.614 32.289 31.700 -0.042 0.000 0.881 247 I N -1.406 118.727 120.570 -0.728 0.000 3.102 247 I HA 0.598 4.766 4.170 -0.002 0.000 0.310 247 I C -1.011 174.886 176.117 -0.367 0.000 1.246 247 I CA -1.601 59.245 61.300 -0.756 0.000 0.979 247 I CB 2.518 40.319 38.000 -0.333 0.000 1.267 247 I HN 0.099 nan 8.210 nan 0.000 0.451 248 M N 4.774 124.312 119.600 -0.104 0.000 2.204 248 M HA 0.559 5.038 4.480 -0.002 0.000 0.293 248 M C -1.634 174.780 176.300 0.191 0.000 0.994 248 M CA -0.385 55.011 55.300 0.160 0.000 0.925 248 M CB 2.340 35.167 32.600 0.378 0.000 1.577 248 M HN 0.505 nan 8.290 nan 0.000 0.439 249 L N 3.113 124.437 121.223 0.168 0.000 2.385 249 L HA 0.529 4.868 4.340 -0.002 0.000 0.273 249 L C -0.397 176.589 176.870 0.194 0.000 0.990 249 L CA -0.609 54.374 54.840 0.239 0.000 0.821 249 L CB 2.197 44.373 42.059 0.195 0.000 1.279 249 L HN 0.647 nan 8.230 nan 0.000 0.412 250 E N 4.951 125.278 120.200 0.212 0.000 2.183 250 E HA 0.460 4.809 4.350 -0.002 0.000 0.250 250 E C -0.710 175.985 176.600 0.158 0.000 0.901 250 E CA -0.306 56.193 56.400 0.166 0.000 0.741 250 E CB 1.768 31.587 29.700 0.198 0.000 1.182 250 E HN 0.460 nan 8.360 nan 0.000 0.425 251 L N 0.470 121.792 121.223 0.165 0.000 2.902 251 L HA 0.552 4.891 4.340 -0.002 0.000 0.229 251 L C 1.189 178.151 176.870 0.153 0.000 1.324 251 L CA -1.083 53.868 54.840 0.184 0.000 1.230 251 L CB 0.098 42.283 42.059 0.210 0.000 2.134 251 L HN 0.447 nan 8.230 nan 0.000 0.567 252 G N -1.290 107.612 108.800 0.170 0.000 2.636 252 G HA2 0.461 4.420 3.960 -0.002 0.000 0.246 252 G HA3 0.461 4.420 3.960 -0.002 0.000 0.246 252 G C -0.414 174.444 174.900 -0.071 0.000 1.216 252 G CA 0.210 45.334 45.100 0.039 0.000 0.854 252 G HN 0.752 nan 8.290 nan 0.000 0.572 253 G N -0.979 107.634 108.800 -0.312 0.000 2.660 253 G HA2 0.513 4.472 3.960 -0.002 0.000 0.294 253 G HA3 0.513 4.472 3.960 -0.002 0.000 0.294 253 G C -0.888 173.780 174.900 -0.387 0.000 1.369 253 G CA -0.685 44.258 45.100 -0.260 0.000 0.912 253 G HN 0.597 nan 8.290 nan 0.000 0.479 254 K N 1.068 121.368 120.400 -0.167 0.000 3.309 254 K HA 0.277 4.596 4.320 -0.002 0.000 0.187 254 K C -0.589 176.031 176.600 0.032 0.000 1.085 254 K CA -0.530 55.724 56.287 -0.054 0.000 0.867 254 K CB -0.132 32.432 32.500 0.106 0.000 0.846 254 K HN 0.398 nan 8.250 nan 0.000 0.522 255 D N 1.200 121.612 120.400 0.019 0.000 2.586 255 D HA -0.072 4.567 4.640 -0.002 0.000 0.234 255 D C -0.105 176.213 176.300 0.031 0.000 1.132 255 D CA 0.789 54.811 54.000 0.037 0.000 0.860 255 D CB 0.718 41.540 40.800 0.037 0.000 1.159 255 D HN 0.460 nan 8.370 nan 0.000 0.490 256 S N 0.327 116.052 115.700 0.041 0.000 2.509 256 S HA 0.740 5.209 4.470 -0.002 0.000 0.297 256 S C -0.428 174.209 174.600 0.061 0.000 1.118 256 S CA -1.088 57.133 58.200 0.035 0.000 1.074 256 S CB 2.094 65.312 63.200 0.029 0.000 1.038 256 S HN 0.455 nan 8.310 nan 0.000 0.498 257 A N 3.496 126.368 122.820 0.087 0.000 2.277 257 A HA 0.631 4.950 4.320 -0.002 0.000 0.318 257 A C -0.253 177.431 177.584 0.167 0.000 1.339 257 A CA -0.804 51.345 52.037 0.186 0.000 0.875 257 A CB -0.139 19.017 19.000 0.261 0.000 1.158 257 A HN 0.886 nan 8.150 nan 0.000 0.514 258 I N 2.943 123.601 120.570 0.147 0.000 2.352 258 I HA 0.245 4.414 4.170 -0.002 0.000 0.290 258 I C -0.529 175.701 176.117 0.189 0.000 1.036 258 I CA -0.361 61.007 61.300 0.113 0.000 1.336 258 I CB 1.527 39.558 38.000 0.051 0.000 1.407 258 I HN 0.282 nan 8.210 nan 0.000 0.497 259 V N 7.796 127.796 119.914 0.143 0.000 2.334 259 V HA 0.372 4.491 4.120 -0.002 0.000 0.281 259 V C 0.297 176.445 176.094 0.090 0.000 1.016 259 V CA -0.542 61.844 62.300 0.144 0.000 0.832 259 V CB 1.194 33.055 31.823 0.063 0.000 0.999 259 V HN 0.517 nan 8.190 nan 0.000 0.439 260 L N 3.036 124.319 121.223 0.099 0.000 2.454 260 L HA 0.428 4.767 4.340 -0.002 0.000 0.256 260 L C 1.566 178.472 176.870 0.059 0.000 1.136 260 L CA -0.466 54.414 54.840 0.068 0.000 0.804 260 L CB 0.904 43.001 42.059 0.063 0.000 1.181 260 L HN 0.607 nan 8.230 nan 0.000 0.469 261 E N 0.485 120.712 120.200 0.046 0.000 2.204 261 E HA -0.201 4.148 4.350 -0.002 0.000 0.195 261 E C 0.487 177.113 176.600 0.044 0.000 0.990 261 E CA 1.212 57.636 56.400 0.039 0.000 0.821 261 E CB -0.024 29.695 29.700 0.032 0.000 0.750 261 E HN 0.631 nan 8.360 nan 0.000 0.477 262 D N 0.238 120.671 120.400 0.055 0.000 2.358 262 D HA 0.103 4.742 4.640 -0.002 0.000 0.224 262 D C 0.105 176.451 176.300 0.076 0.000 1.123 262 D CA -0.165 53.871 54.000 0.060 0.000 0.833 262 D CB 0.048 40.886 40.800 0.062 0.000 0.946 262 D HN -0.026 nan 8.370 nan 0.000 0.505 263 A N 0.664 123.533 122.820 0.082 0.000 2.371 263 A HA 0.194 4.513 4.320 -0.002 0.000 0.257 263 A C 0.136 177.768 177.584 0.079 0.000 1.089 263 A CA -0.498 51.604 52.037 0.108 0.000 0.794 263 A CB 0.567 19.646 19.000 0.131 0.000 1.029 263 A HN 0.074 nan 8.150 nan 0.000 0.488 264 D N 2.655 123.114 120.400 0.098 0.000 2.455 264 D HA 0.148 4.787 4.640 -0.002 0.000 0.234 264 D C 1.141 177.455 176.300 0.023 0.000 1.224 264 D CA -0.005 54.035 54.000 0.067 0.000 0.999 264 D CB -0.328 40.527 40.800 0.091 0.000 1.072 264 D HN 0.467 nan 8.370 nan 0.000 0.514 265 L N 1.937 123.160 121.223 -0.001 0.000 2.137 265 L HA -0.219 4.120 4.340 -0.002 0.000 0.213 265 L C 2.141 178.976 176.870 -0.058 0.000 1.085 265 L CA 1.177 55.991 54.840 -0.042 0.000 0.760 265 L CB -0.309 41.734 42.059 -0.027 0.000 0.893 265 L HN 0.342 nan 8.230 nan 0.000 0.434 266 E N 0.758 120.942 120.200 -0.028 0.000 2.072 266 E HA -0.199 4.150 4.350 -0.002 0.000 0.190 266 E C 2.113 178.694 176.600 -0.032 0.000 0.982 266 E CA 1.019 57.402 56.400 -0.027 0.000 0.803 266 E CB -0.220 29.475 29.700 -0.008 0.000 0.755 266 E HN 0.433 nan 8.360 nan 0.000 0.453 267 L N -0.051 121.167 121.223 -0.008 0.000 2.056 267 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 267 L C 2.034 178.872 176.870 -0.053 0.000 1.078 267 L CA 1.912 56.764 54.840 0.020 0.000 0.749 267 L CB -0.600 41.513 42.059 0.089 0.000 0.901 267 L HN 0.159 nan 8.230 nan 0.000 0.433 268 T N 0.354 114.795 114.554 -0.189 0.000 2.652 268 T HA -0.206 4.143 4.350 -0.002 0.000 0.267 268 T C 1.948 176.349 174.700 -0.499 0.000 1.039 268 T CA 1.533 63.230 62.100 -0.670 0.000 1.153 268 T CB -0.538 67.954 68.868 -0.626 0.000 0.863 268 T HN 0.585 nan 8.240 nan 0.000 0.428 269 A N 1.807 124.474 122.820 -0.256 0.000 1.883 269 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 269 A C 2.285 179.815 177.584 -0.090 0.000 1.186 269 A CA 1.719 53.665 52.037 -0.151 0.000 0.624 269 A CB -0.509 18.436 19.000 -0.091 0.000 0.822 269 A HN 0.446 nan 8.150 nan 0.000 0.444 270 K N -0.477 119.885 120.400 -0.064 0.000 2.063 270 K HA -0.146 4.173 4.320 -0.002 0.000 0.208 270 K C 1.870 178.474 176.600 0.007 0.000 1.048 270 K CA 1.357 57.634 56.287 -0.017 0.000 0.928 270 K CB -0.290 32.209 32.500 -0.002 0.000 0.713 270 K HN 0.453 nan 8.250 nan 0.000 0.442 271 N N 1.132 119.834 118.700 0.003 0.000 2.084 271 N HA -0.115 4.624 4.740 -0.002 0.000 0.190 271 N C 1.958 177.505 175.510 0.061 0.000 1.030 271 N CA 1.081 54.175 53.050 0.073 0.000 0.849 271 N CB -0.134 38.483 38.487 0.217 0.000 1.012 271 N HN 0.166 nan 8.380 nan 0.000 0.423 272 I N 1.374 121.935 120.570 -0.014 0.000 2.163 272 I HA -0.255 3.914 4.170 -0.002 0.000 0.243 272 I C 2.140 178.312 176.117 0.092 0.000 1.085 272 I CA 0.800 62.108 61.300 0.014 0.000 1.347 272 I CB -0.227 37.739 38.000 -0.057 0.000 1.044 272 I HN 0.076 nan 8.210 nan 0.000 0.408 273 I N 1.169 121.812 120.570 0.121 0.000 2.163 273 I HA -0.303 3.866 4.170 -0.002 0.000 0.243 273 I C 2.871 179.140 176.117 0.254 0.000 1.085 273 I CA 1.917 63.364 61.300 0.245 0.000 1.347 273 I CB -1.452 36.605 38.000 0.094 0.000 1.044 273 I HN 0.211 nan 8.210 nan 0.000 0.408 274 A N 0.657 123.555 122.820 0.130 0.000 1.933 274 A HA -0.073 4.246 4.320 -0.002 0.000 0.218 274 A C 2.476 180.113 177.584 0.087 0.000 1.175 274 A CA 1.849 53.947 52.037 0.102 0.000 0.628 274 A CB -1.202 17.835 19.000 0.062 0.000 0.814 274 A HN 0.450 nan 8.150 nan 0.000 0.444 275 G N -0.986 107.854 108.800 0.066 0.000 2.408 275 G HA2 0.166 4.125 3.960 -0.002 0.000 0.215 275 G HA3 0.166 4.125 3.960 -0.002 0.000 0.215 275 G C 1.680 176.567 174.900 -0.021 0.000 1.156 275 G CA 1.145 46.260 45.100 0.025 0.000 0.793 275 G HN 0.711 nan 8.290 nan 0.000 0.535 276 A N 0.576 123.362 122.820 -0.056 0.000 1.872 276 A HA 0.255 4.574 4.320 -0.002 0.000 0.214 276 A C 1.874 179.191 177.584 -0.444 0.000 1.187 276 A CA 0.975 52.835 52.037 -0.295 0.000 0.614 276 A CB -0.398 18.324 19.000 -0.462 0.000 0.826 276 A HN 0.292 nan 8.150 nan 0.000 0.442 277 F N 0.693 120.639 119.950 -0.007 0.000 2.765 277 F HA 0.286 4.812 4.527 -0.002 0.000 0.302 277 F C 1.641 177.446 175.800 0.008 0.000 1.111 277 F CA -0.363 57.633 58.000 -0.007 0.000 1.359 277 F CB -0.418 38.579 39.000 -0.005 0.000 1.097 277 F HN 0.188 nan 8.300 nan 0.000 0.577 278 G N -0.593 108.284 108.800 0.129 0.000 2.305 278 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.243 278 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.243 278 G C -0.042 174.956 174.900 0.163 0.000 1.288 278 G CA -0.035 45.141 45.100 0.127 0.000 0.901 278 G HN 0.428 nan 8.290 nan 0.000 0.516 279 Y N 1.776 122.074 120.300 -0.003 0.000 3.305 279 Y HA -0.330 4.219 4.550 -0.002 0.000 0.212 279 Y C 1.294 177.167 175.900 -0.046 0.000 1.248 279 Y CA 0.677 58.754 58.100 -0.040 0.000 1.359 279 Y CB -1.914 36.488 38.460 -0.097 0.000 1.407 279 Y HN 1.196 nan 8.280 nan 0.000 0.572 280 S N -1.644 114.103 115.700 0.078 0.000 3.641 280 S HA -0.106 4.363 4.470 -0.002 0.000 0.346 280 S C 1.576 176.098 174.600 -0.129 0.000 1.074 280 S CA 1.480 59.682 58.200 0.003 0.000 1.026 280 S CB -1.682 61.503 63.200 -0.026 0.000 0.908 280 S HN 2.361 nan 8.310 nan 0.000 0.479 281 G N 0.164 108.867 108.800 -0.161 0.000 2.189 281 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.267 281 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.267 281 G C 0.040 174.620 174.900 -0.533 0.000 0.975 281 G CA 0.610 45.545 45.100 -0.276 0.000 0.644 281 G HN 0.695 nan 8.290 nan 0.000 0.537 282 Q N 0.208 119.585 119.800 -0.705 0.000 2.642 282 Q HA 0.293 4.632 4.340 -0.002 0.000 0.319 282 Q C 0.804 176.190 176.000 -1.023 0.000 1.030 282 Q CA 0.165 55.154 55.803 -1.357 0.000 0.943 282 Q CB 0.152 28.226 28.738 -1.107 0.000 1.323 282 Q HN 0.507 nan 8.270 nan 0.000 0.419 283 R N -0.981 119.114 120.500 -0.674 0.000 2.750 283 R HA 0.310 4.649 4.340 -0.002 0.000 0.281 283 R C 0.223 176.522 176.300 -0.002 0.000 0.972 283 R CA -0.603 55.424 56.100 -0.122 0.000 0.912 283 R CB 1.322 31.639 30.300 0.029 0.000 1.187 283 R HN 0.265 nan 8.270 nan 0.000 0.464 284 C N -0.452 118.952 119.300 0.175 0.000 2.522 284 C HA 0.053 4.512 4.460 -0.002 0.000 0.280 284 C C 1.062 176.129 174.990 0.129 0.000 1.303 284 C CA 0.193 59.339 59.018 0.213 0.000 1.709 284 C CB -0.272 27.602 27.740 0.224 0.000 2.071 284 C HN 0.634 nan 8.230 nan 0.000 0.492 285 T N 2.122 116.743 114.554 0.110 0.000 2.811 285 T HA 0.626 4.975 4.350 -0.002 0.000 0.309 285 T C -0.182 174.540 174.700 0.035 0.000 1.005 285 T CA 0.546 62.711 62.100 0.109 0.000 0.955 285 T CB 0.215 69.171 68.868 0.147 0.000 0.970 285 T HN 0.687 nan 8.240 nan 0.000 0.496 286 A N 2.692 125.525 122.820 0.021 0.000 2.590 286 A HA 0.568 4.887 4.320 -0.002 0.000 0.296 286 A C -0.683 176.890 177.584 -0.018 0.000 1.050 286 A CA -0.835 51.194 52.037 -0.012 0.000 0.697 286 A CB 0.801 19.776 19.000 -0.042 0.000 1.277 286 A HN 0.494 nan 8.150 nan 0.000 0.411 287 V N 2.745 122.648 119.914 -0.018 0.000 2.458 287 V HA 0.098 4.217 4.120 -0.002 0.000 0.287 287 V C 0.955 177.009 176.094 -0.068 0.000 1.009 287 V CA 0.903 63.196 62.300 -0.013 0.000 1.091 287 V CB 0.335 32.167 31.823 0.015 0.000 0.960 287 V HN 0.857 nan 8.190 nan 0.000 0.476 288 K N 4.935 125.302 120.400 -0.054 0.000 2.402 288 K HA 0.277 4.596 4.320 -0.002 0.000 0.204 288 K C 0.178 176.735 176.600 -0.071 0.000 1.056 288 K CA -0.218 56.022 56.287 -0.079 0.000 1.069 288 K CB 0.655 33.121 32.500 -0.056 0.000 0.888 288 K HN 0.823 nan 8.250 nan 0.000 0.546 289 R N -0.937 119.530 120.500 -0.055 0.000 2.647 289 R HA 0.256 4.595 4.340 -0.002 0.000 0.260 289 R C -1.402 174.878 176.300 -0.033 0.000 1.154 289 R CA -0.726 55.336 56.100 -0.063 0.000 1.029 289 R CB 0.681 30.921 30.300 -0.100 0.000 1.262 289 R HN -0.236 nan 8.270 nan 0.000 0.437 290 V N 4.589 124.485 119.914 -0.029 0.000 2.370 290 V HA 0.351 4.470 4.120 -0.002 0.000 0.279 290 V C 0.071 176.157 176.094 -0.014 0.000 1.029 290 V CA -0.637 61.659 62.300 -0.007 0.000 0.870 290 V CB 1.342 33.160 31.823 -0.008 0.000 0.984 290 V HN 0.590 nan 8.190 nan 0.000 0.451 291 L N 6.289 127.515 121.223 0.004 0.000 2.321 291 L HA 0.542 4.881 4.340 -0.002 0.000 0.272 291 L C -0.307 176.574 176.870 0.019 0.000 1.050 291 L CA -0.308 54.532 54.840 -0.000 0.000 0.893 291 L CB 1.292 43.352 42.059 0.002 0.000 1.272 291 L HN 0.476 nan 8.230 nan 0.000 0.435 292 V N 4.409 124.329 119.914 0.011 0.000 2.547 292 V HA 0.468 4.587 4.120 -0.002 0.000 0.299 292 V C 0.444 176.547 176.094 0.015 0.000 1.040 292 V CA -0.707 61.603 62.300 0.016 0.000 0.913 292 V CB 1.994 33.819 31.823 0.004 0.000 0.992 292 V HN 0.550 nan 8.190 nan 0.000 0.449 293 M N 3.746 123.359 119.600 0.021 0.000 2.248 293 M HA 0.133 4.612 4.480 -0.002 0.000 0.345 293 M C 1.206 177.514 176.300 0.015 0.000 1.243 293 M CA 0.411 55.723 55.300 0.020 0.000 1.090 293 M CB 0.429 33.044 32.600 0.025 0.000 1.683 293 M HN 0.969 nan 8.290 nan 0.000 0.450 294 E N 2.623 122.831 120.200 0.014 0.000 2.049 294 E HA -0.193 4.156 4.350 -0.002 0.000 0.198 294 E C 1.622 178.228 176.600 0.010 0.000 1.007 294 E CA 2.585 58.992 56.400 0.011 0.000 0.809 294 E CB -0.061 29.646 29.700 0.012 0.000 0.749 294 E HN 0.764 nan 8.360 nan 0.000 0.450 295 S N -0.869 114.839 115.700 0.012 0.000 2.488 295 S HA -0.149 4.320 4.470 -0.002 0.000 0.246 295 S C 1.612 176.218 174.600 0.010 0.000 0.992 295 S CA 1.236 59.443 58.200 0.012 0.000 0.963 295 S CB -0.437 62.771 63.200 0.014 0.000 0.754 295 S HN 0.359 nan 8.310 nan 0.000 0.519 296 V N -3.906 116.014 119.914 0.009 0.000 3.398 296 V HA 0.714 4.833 4.120 -0.002 0.000 0.298 296 V C 1.993 178.087 176.094 -0.000 0.000 1.496 296 V CA -0.049 62.255 62.300 0.006 0.000 1.044 296 V CB -0.615 31.213 31.823 0.009 0.000 0.880 296 V HN 0.361 nan 8.190 nan 0.000 0.443 297 A N 1.394 124.215 122.820 0.001 0.000 1.858 297 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 297 A C 1.856 179.438 177.584 -0.004 0.000 1.190 297 A CA 2.399 54.435 52.037 -0.002 0.000 0.617 297 A CB -0.790 18.211 19.000 0.002 0.000 0.827 297 A HN 0.509 nan 8.150 nan 0.000 0.443 298 D N -0.646 119.753 120.400 -0.002 0.000 2.149 298 D HA -0.208 4.431 4.640 -0.002 0.000 0.194 298 D C 1.855 178.150 176.300 -0.007 0.000 1.001 298 D CA 1.735 55.733 54.000 -0.003 0.000 0.849 298 D CB -0.388 40.412 40.800 -0.001 0.000 0.939 298 D HN 0.766 nan 8.370 nan 0.000 0.449 299 E N -0.389 119.807 120.200 -0.008 0.000 2.072 299 E HA -0.136 4.213 4.350 -0.002 0.000 0.190 299 E C 2.061 178.649 176.600 -0.019 0.000 0.982 299 E CA 0.293 56.686 56.400 -0.012 0.000 0.803 299 E CB -0.021 29.674 29.700 -0.009 0.000 0.755 299 E HN 0.083 nan 8.360 nan 0.000 0.453 300 L N 0.402 121.612 121.223 -0.023 0.000 2.044 300 L HA -0.100 4.239 4.340 -0.002 0.000 0.205 300 L C 2.216 179.067 176.870 -0.031 0.000 1.075 300 L CA 1.285 56.103 54.840 -0.036 0.000 0.747 300 L CB -0.505 41.526 42.059 -0.046 0.000 0.903 300 L HN 0.030 nan 8.230 nan 0.000 0.435 301 V N -0.004 119.898 119.914 -0.019 0.000 2.332 301 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 301 V C 2.681 178.765 176.094 -0.017 0.000 1.055 301 V CA 1.843 64.136 62.300 -0.012 0.000 1.038 301 V CB -0.729 31.091 31.823 -0.004 0.000 0.651 301 V HN 0.539 nan 8.190 nan 0.000 0.450 302 E N 0.740 120.928 120.200 -0.019 0.000 2.077 302 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 302 E C 2.153 178.736 176.600 -0.028 0.000 0.989 302 E CA 1.547 57.933 56.400 -0.023 0.000 0.800 302 E CB -0.250 29.439 29.700 -0.019 0.000 0.746 302 E HN 0.553 nan 8.360 nan 0.000 0.452 303 K N -0.113 120.269 120.400 -0.029 0.000 2.057 303 K HA -0.046 4.273 4.320 -0.002 0.000 0.206 303 K C 2.294 178.871 176.600 -0.038 0.000 1.050 303 K CA 1.469 57.736 56.287 -0.034 0.000 0.935 303 K CB -0.207 32.270 32.500 -0.038 0.000 0.715 303 K HN 0.219 nan 8.250 nan 0.000 0.439 304 I N 0.812 121.363 120.570 -0.033 0.000 2.226 304 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 304 I C 2.715 178.808 176.117 -0.040 0.000 1.100 304 I CA 1.043 62.330 61.300 -0.023 0.000 1.374 304 I CB -0.294 37.709 38.000 0.005 0.000 1.057 304 I HN 0.180 nan 8.210 nan 0.000 0.413 305 R N 1.471 121.948 120.500 -0.039 0.000 2.083 305 R HA -0.224 4.115 4.340 -0.002 0.000 0.237 305 R C 2.072 178.328 176.300 -0.074 0.000 1.137 305 R CA 1.979 58.046 56.100 -0.056 0.000 0.951 305 R CB -0.180 30.093 30.300 -0.046 0.000 0.851 305 R HN 0.415 nan 8.270 nan 0.000 0.434 306 E N 0.274 120.438 120.200 -0.061 0.000 2.047 306 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 306 E C 2.057 178.610 176.600 -0.078 0.000 0.987 306 E CA 1.361 57.724 56.400 -0.063 0.000 0.799 306 E CB 0.025 29.697 29.700 -0.047 0.000 0.752 306 E HN 0.381 nan 8.360 nan 0.000 0.449 307 K N 0.576 120.929 120.400 -0.078 0.000 2.209 307 K HA -0.105 4.214 4.320 -0.002 0.000 0.204 307 K C 2.128 178.637 176.600 -0.151 0.000 1.048 307 K CA 0.822 57.055 56.287 -0.090 0.000 0.940 307 K CB -0.010 32.449 32.500 -0.068 0.000 0.729 307 K HN -0.012 nan 8.250 nan 0.000 0.451 308 V N 1.745 121.540 119.914 -0.198 0.000 2.358 308 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 308 V C 2.075 178.020 176.094 -0.250 0.000 1.047 308 V CA 1.500 63.596 62.300 -0.340 0.000 1.035 308 V CB -0.361 31.252 31.823 -0.350 0.000 0.658 308 V HN 0.285 nan 8.190 nan 0.000 0.452 309 L N 0.163 121.288 121.223 -0.163 0.000 2.353 309 L HA -0.088 4.251 4.340 -0.002 0.000 0.220 309 L C 2.362 179.171 176.870 -0.102 0.000 1.133 309 L CA 1.176 55.944 54.840 -0.120 0.000 0.798 309 L CB -0.560 41.446 42.059 -0.088 0.000 0.922 309 L HN 0.356 nan 8.230 nan 0.000 0.445 310 A N -0.511 122.246 122.820 -0.104 0.000 2.218 310 A HA 0.195 4.514 4.320 -0.002 0.000 0.209 310 A C 1.007 178.541 177.584 -0.083 0.000 1.168 310 A CA -0.146 51.844 52.037 -0.079 0.000 0.804 310 A CB -0.208 18.753 19.000 -0.065 0.000 0.834 310 A HN 0.224 nan 8.150 nan 0.000 0.482 311 L N 2.061 123.211 121.223 -0.122 0.000 2.410 311 L HA 0.173 4.512 4.340 -0.002 0.000 0.273 311 L C 0.871 177.696 176.870 -0.076 0.000 1.152 311 L CA -0.370 54.401 54.840 -0.116 0.000 0.855 311 L CB 0.760 42.696 42.059 -0.206 0.000 1.129 311 L HN 0.361 nan 8.230 nan 0.000 0.463 312 T N 1.266 115.795 114.554 -0.043 0.000 2.913 312 T HA 0.616 4.965 4.350 -0.002 0.000 0.297 312 T C -0.219 174.473 174.700 -0.013 0.000 1.029 312 T CA -0.563 61.523 62.100 -0.023 0.000 1.104 312 T CB 1.130 69.993 68.868 -0.008 0.000 0.964 312 T HN 0.360 nan 8.240 nan 0.000 0.532 313 I N 1.697 122.262 120.570 -0.007 0.000 2.468 313 I HA 0.683 4.851 4.170 -0.002 0.000 0.285 313 I C 0.611 176.736 176.117 0.012 0.000 1.039 313 I CA -0.621 60.682 61.300 0.005 0.000 1.074 313 I CB 1.607 39.604 38.000 -0.004 0.000 1.228 313 I HN 1.073 nan 8.210 nan 0.000 0.436 314 G N 4.776 113.591 108.800 0.025 0.000 2.393 314 G HA2 0.167 4.126 3.960 -0.002 0.000 0.264 314 G HA3 0.167 4.126 3.960 -0.002 0.000 0.264 314 G C -1.613 173.310 174.900 0.039 0.000 1.221 314 G CA -0.802 44.313 45.100 0.027 0.000 0.912 314 G HN 0.520 nan 8.290 nan 0.000 0.483 315 N N 1.686 120.408 118.700 0.037 0.000 2.483 315 N HA 0.334 5.073 4.740 -0.002 0.000 0.269 315 N C -1.326 174.218 175.510 0.056 0.000 1.209 315 N CA -1.364 51.714 53.050 0.046 0.000 0.969 315 N CB 2.162 40.671 38.487 0.036 0.000 1.173 315 N HN 0.213 nan 8.380 nan 0.000 0.475 316 P HA -0.202 nan 4.420 nan 0.000 0.217 316 P C 0.741 178.093 177.300 0.087 0.000 1.150 316 P CA 1.444 64.594 63.100 0.083 0.000 0.832 316 P CB 0.079 31.835 31.700 0.094 0.000 0.787 317 E N 0.161 120.400 120.200 0.066 0.000 2.401 317 E HA -0.159 4.189 4.350 -0.002 0.000 0.199 317 E C 0.460 177.071 176.600 0.019 0.000 1.023 317 E CA 0.944 57.366 56.400 0.037 0.000 0.859 317 E CB -0.764 28.936 29.700 0.000 0.000 0.780 317 E HN 0.289 nan 8.360 nan 0.000 0.523 318 D N 1.380 121.800 120.400 0.032 0.000 2.395 318 D HA 0.028 4.667 4.640 -0.002 0.000 0.213 318 D C -0.368 175.954 176.300 0.038 0.000 1.110 318 D CA -0.048 53.965 54.000 0.023 0.000 0.835 318 D CB 0.160 40.970 40.800 0.016 0.000 0.965 318 D HN 0.051 nan 8.370 nan 0.000 0.505 319 D N 0.788 121.224 120.400 0.060 0.000 2.708 319 D HA -0.174 4.465 4.640 -0.002 0.000 0.236 319 D C 0.242 176.569 176.300 0.045 0.000 1.146 319 D CA 0.656 54.693 54.000 0.060 0.000 0.662 319 D CB -1.305 39.533 40.800 0.063 0.000 1.059 319 D HN 0.286 nan 8.370 nan 0.000 0.428 320 A N 0.365 123.213 122.820 0.046 0.000 2.462 320 A HA 0.121 4.440 4.320 -0.002 0.000 0.243 320 A C 1.389 179.004 177.584 0.050 0.000 1.076 320 A CA 0.030 52.091 52.037 0.040 0.000 0.773 320 A CB 0.591 19.615 19.000 0.040 0.000 1.010 320 A HN 0.022 nan 8.150 nan 0.000 0.493 321 D N 0.479 120.903 120.400 0.039 0.000 2.097 321 D HA -0.077 4.562 4.640 -0.002 0.000 0.195 321 D C 0.540 176.889 176.300 0.082 0.000 0.989 321 D CA 1.413 55.444 54.000 0.052 0.000 0.827 321 D CB -0.072 40.742 40.800 0.023 0.000 0.966 321 D HN 0.392 nan 8.370 nan 0.000 0.456 322 I N 1.634 122.242 120.570 0.064 0.000 2.336 322 I HA 0.171 4.340 4.170 -0.002 0.000 0.292 322 I C 0.649 176.812 176.117 0.076 0.000 0.991 322 I CA -0.198 61.150 61.300 0.079 0.000 1.227 322 I CB 1.052 39.086 38.000 0.057 0.000 1.366 322 I HN -0.114 nan 8.210 nan 0.000 0.466 323 T N 4.070 118.682 114.554 0.096 0.000 2.907 323 T HA 0.652 5.001 4.350 -0.002 0.000 0.290 323 T C -2.863 171.883 174.700 0.077 0.000 1.066 323 T CA -2.371 59.786 62.100 0.095 0.000 1.012 323 T CB 1.836 70.787 68.868 0.139 0.000 1.184 323 T HN 0.136 nan 8.240 nan 0.000 0.522 324 P HA 0.172 nan 4.420 nan 0.000 0.266 324 P C -0.262 177.067 177.300 0.050 0.000 1.193 324 P CA -0.272 62.861 63.100 0.056 0.000 0.770 324 P CB 0.297 32.031 31.700 0.056 0.000 0.836 325 L N 3.016 124.258 121.223 0.033 0.000 2.453 325 L HA 0.090 4.429 4.340 -0.002 0.000 0.261 325 L C 2.073 178.949 176.870 0.010 0.000 1.179 325 L CA -0.447 54.403 54.840 0.018 0.000 0.813 325 L CB 0.043 42.122 42.059 0.034 0.000 1.110 325 L HN 0.370 nan 8.230 nan 0.000 0.466 326 I N 0.802 121.359 120.570 -0.022 0.000 2.143 326 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 326 I C 0.623 176.679 176.117 -0.102 0.000 1.068 326 I CA 1.872 63.103 61.300 -0.115 0.000 1.326 326 I CB -0.295 37.391 38.000 -0.523 0.000 1.028 326 I HN 0.925 nan 8.210 nan 0.000 0.412 327 D N -4.498 115.851 120.400 -0.085 0.000 2.677 327 D HA 0.189 4.828 4.640 -0.002 0.000 0.298 327 D C 0.641 176.929 176.300 -0.019 0.000 1.250 327 D CA -0.003 53.965 54.000 -0.053 0.000 0.888 327 D CB 0.295 41.047 40.800 -0.080 0.000 1.397 327 D HN -0.163 nan 8.370 nan 0.000 0.461 328 T N 0.016 114.562 114.554 -0.012 0.000 2.652 328 T HA -0.141 4.208 4.350 -0.002 0.000 0.267 328 T C 1.462 176.173 174.700 0.019 0.000 1.039 328 T CA 1.970 64.072 62.100 0.004 0.000 1.153 328 T CB -0.342 68.524 68.868 -0.003 0.000 0.863 328 T HN 0.428 nan 8.240 nan 0.000 0.428 329 K N 1.140 121.547 120.400 0.012 0.000 2.074 329 K HA -0.081 4.238 4.320 -0.002 0.000 0.209 329 K C 2.750 179.394 176.600 0.073 0.000 1.048 329 K CA 1.505 57.811 56.287 0.031 0.000 0.926 329 K CB -0.264 32.239 32.500 0.004 0.000 0.713 329 K HN 0.146 nan 8.250 nan 0.000 0.444 330 S N 0.768 116.501 115.700 0.054 0.000 2.359 330 S HA -0.206 4.263 4.470 -0.002 0.000 0.224 330 S C 2.165 176.865 174.600 0.165 0.000 1.035 330 S CA 1.410 59.680 58.200 0.117 0.000 1.018 330 S CB -0.359 62.883 63.200 0.070 0.000 0.876 330 S HN 0.486 nan 8.310 nan 0.000 0.448 331 A N 1.797 124.676 122.820 0.099 0.000 1.969 331 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 331 A C 1.781 179.413 177.584 0.080 0.000 1.169 331 A CA 1.550 53.636 52.037 0.082 0.000 0.635 331 A CB -0.566 18.465 19.000 0.053 0.000 0.810 331 A HN 0.354 nan 8.150 nan 0.000 0.445 332 D N -1.430 119.022 120.400 0.087 0.000 2.097 332 D HA -0.172 4.467 4.640 -0.002 0.000 0.195 332 D C 1.683 178.046 176.300 0.105 0.000 0.989 332 D CA 1.603 55.651 54.000 0.080 0.000 0.827 332 D CB -0.553 40.293 40.800 0.076 0.000 0.966 332 D HN 0.659 nan 8.370 nan 0.000 0.456 333 Y N 1.557 121.875 120.300 0.029 0.000 2.128 333 Y HA -0.271 4.278 4.550 -0.002 0.000 0.284 333 Y C 2.262 178.189 175.900 0.046 0.000 1.154 333 Y CA 1.319 59.441 58.100 0.036 0.000 1.149 333 Y CB -0.170 38.313 38.460 0.038 0.000 0.976 333 Y HN -0.213 nan 8.280 nan 0.000 0.505 334 V N 0.876 120.746 119.914 -0.073 0.000 2.287 334 V HA -0.312 3.807 4.120 -0.002 0.000 0.248 334 V C 2.216 178.243 176.094 -0.112 0.000 1.053 334 V CA 2.320 64.539 62.300 -0.134 0.000 1.027 334 V CB -0.660 31.176 31.823 0.023 0.000 0.646 334 V HN 0.456 nan 8.190 nan 0.000 0.447 335 E N 0.143 120.321 120.200 -0.036 0.000 2.118 335 E HA -0.211 4.138 4.350 -0.002 0.000 0.195 335 E C 2.294 178.869 176.600 -0.043 0.000 0.992 335 E CA 1.331 57.724 56.400 -0.011 0.000 0.804 335 E CB -0.440 29.269 29.700 0.015 0.000 0.741 335 E HN 0.677 nan 8.360 nan 0.000 0.458 336 G N 0.984 109.735 108.800 -0.083 0.000 2.422 336 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.218 336 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.218 336 G C 1.577 176.396 174.900 -0.134 0.000 1.146 336 G CA 0.349 45.397 45.100 -0.087 0.000 0.769 336 G HN 0.106 nan 8.290 nan 0.000 0.547 337 L N -0.019 121.070 121.223 -0.223 0.000 2.072 337 L HA 0.067 4.406 4.340 -0.002 0.000 0.205 337 L C 2.814 179.576 176.870 -0.180 0.000 1.079 337 L CA 0.560 55.269 54.840 -0.218 0.000 0.752 337 L CB -0.299 41.594 42.059 -0.277 0.000 0.906 337 L HN 0.185 nan 8.230 nan 0.000 0.436 338 I N -0.008 120.503 120.570 -0.098 0.000 2.226 338 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 338 I C 2.163 178.264 176.117 -0.026 0.000 1.100 338 I CA 1.025 62.319 61.300 -0.010 0.000 1.374 338 I CB -0.466 37.637 38.000 0.171 0.000 1.057 338 I HN 0.357 nan 8.210 nan 0.000 0.413 339 N N 0.656 119.344 118.700 -0.019 0.000 2.142 339 N HA -0.226 4.513 4.740 -0.002 0.000 0.186 339 N C 1.604 177.090 175.510 -0.041 0.000 1.023 339 N CA 1.514 54.560 53.050 -0.007 0.000 0.852 339 N CB -0.555 37.930 38.487 -0.002 0.000 0.998 339 N HN 0.459 nan 8.380 nan 0.000 0.424 340 D N 0.875 121.230 120.400 -0.074 0.000 2.178 340 D HA -0.056 4.583 4.640 -0.002 0.000 0.202 340 D C 1.567 177.795 176.300 -0.120 0.000 0.974 340 D CA 0.768 54.724 54.000 -0.075 0.000 0.841 340 D CB 0.264 41.024 40.800 -0.066 0.000 0.953 340 D HN 0.168 nan 8.370 nan 0.000 0.478 341 A N 0.757 123.438 122.820 -0.232 0.000 1.898 341 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 341 A C 2.079 179.526 177.584 -0.229 0.000 1.181 341 A CA 1.303 53.108 52.037 -0.387 0.000 0.620 341 A CB -0.696 17.733 19.000 -0.952 0.000 0.819 341 A HN 0.311 nan 8.150 nan 0.000 0.442 342 N N -0.171 118.473 118.700 -0.092 0.000 2.080 342 N HA -0.144 4.595 4.740 -0.002 0.000 0.189 342 N C 1.148 176.675 175.510 0.029 0.000 1.036 342 N CA 1.205 54.295 53.050 0.068 0.000 0.846 342 N CB -0.172 38.391 38.487 0.127 0.000 1.015 342 N HN 0.373 nan 8.380 nan 0.000 0.423 343 D N 1.119 121.522 120.400 0.006 0.000 2.133 343 D HA -0.164 4.475 4.640 -0.002 0.000 0.195 343 D C 1.239 177.540 176.300 0.002 0.000 0.997 343 D CA 1.325 55.329 54.000 0.006 0.000 0.840 343 D CB -0.169 40.631 40.800 -0.000 0.000 0.947 343 D HN 0.272 nan 8.370 nan 0.000 0.452 344 K N -0.597 119.794 120.400 -0.015 0.000 2.555 344 K HA 0.126 4.445 4.320 -0.002 0.000 0.193 344 K C 1.243 177.842 176.600 -0.002 0.000 1.032 344 K CA 0.557 56.838 56.287 -0.011 0.000 1.004 344 K CB 0.510 32.996 32.500 -0.024 0.000 0.804 344 K HN 0.254 nan 8.250 nan 0.000 0.496 345 G N 0.439 109.244 108.800 0.009 0.000 2.253 345 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.209 345 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.209 345 G C 0.327 175.258 174.900 0.050 0.000 0.997 345 G CA -0.222 44.895 45.100 0.027 0.000 0.640 345 G HN 0.439 nan 8.290 nan 0.000 0.496 346 A N 0.207 123.053 122.820 0.042 0.000 2.577 346 A HA 0.516 4.835 4.320 -0.002 0.000 0.233 346 A C 0.655 178.382 177.584 0.239 0.000 1.076 346 A CA 1.749 53.856 52.037 0.117 0.000 0.767 346 A CB 0.110 19.121 19.000 0.018 0.000 1.017 346 A HN 0.931 nan 8.150 nan 0.000 0.511 347 T N 1.233 115.943 114.554 0.259 0.000 2.779 347 T HA 0.569 4.918 4.350 -0.002 0.000 0.280 347 T C -0.038 174.706 174.700 0.073 0.000 0.987 347 T CA 0.412 62.605 62.100 0.155 0.000 0.966 347 T CB 1.391 70.301 68.868 0.071 0.000 0.933 347 T HN 1.072 nan 8.240 nan 0.000 0.442 348 A N 3.884 126.626 122.820 -0.130 0.000 2.316 348 A HA 0.493 4.812 4.320 -0.002 0.000 0.311 348 A C 1.107 178.541 177.584 -0.250 0.000 1.339 348 A CA -0.541 51.198 52.037 -0.498 0.000 0.960 348 A CB -0.232 18.379 19.000 -0.648 0.000 1.152 348 A HN 0.984 nan 8.150 nan 0.000 0.547 349 L N 2.054 123.157 121.223 -0.200 0.000 2.552 349 L HA 0.062 4.401 4.340 -0.002 0.000 0.227 349 L C 0.986 177.783 176.870 -0.121 0.000 1.146 349 L CA 0.893 55.662 54.840 -0.118 0.000 0.858 349 L CB -0.639 41.375 42.059 -0.075 0.000 0.969 349 L HN 0.826 nan 8.230 nan 0.000 0.451 350 T N -3.843 110.613 114.554 -0.164 0.000 2.900 350 T HA 0.263 4.612 4.350 -0.002 0.000 0.295 350 T C -0.402 174.212 174.700 -0.143 0.000 1.044 350 T CA -0.819 61.200 62.100 -0.134 0.000 0.995 350 T CB 2.412 71.205 68.868 -0.125 0.000 1.072 350 T HN 0.093 nan 8.240 nan 0.000 0.473 351 E N 1.703 121.843 120.200 -0.101 0.000 2.608 351 E HA 0.014 4.363 4.350 -0.002 0.000 0.259 351 E C -0.678 175.874 176.600 -0.081 0.000 0.951 351 E CA -0.098 56.254 56.400 -0.081 0.000 0.945 351 E CB 0.236 29.902 29.700 -0.055 0.000 0.916 351 E HN 0.572 nan 8.360 nan 0.000 0.477 352 I N 5.532 126.059 120.570 -0.071 0.000 2.301 352 I HA 0.232 4.401 4.170 -0.002 0.000 0.292 352 I C 0.242 176.351 176.117 -0.013 0.000 1.046 352 I CA -0.131 61.144 61.300 -0.042 0.000 1.282 352 I CB 0.657 38.645 38.000 -0.021 0.000 1.409 352 I HN 0.447 nan 8.210 nan 0.000 0.484 353 K N 7.131 127.530 120.400 -0.002 0.000 2.550 353 K HA 0.522 4.841 4.320 -0.002 0.000 0.252 353 K C -1.376 175.233 176.600 0.014 0.000 0.943 353 K CA -0.838 55.451 56.287 0.004 0.000 0.806 353 K CB 2.399 34.896 32.500 -0.005 0.000 1.289 353 K HN 0.566 nan 8.250 nan 0.000 0.435 354 R N 2.876 123.386 120.500 0.016 0.000 2.575 354 R HA 0.294 4.633 4.340 -0.002 0.000 0.293 354 R C -1.504 174.806 176.300 0.016 0.000 0.983 354 R CA -0.473 55.639 56.100 0.021 0.000 0.887 354 R CB 1.858 32.173 30.300 0.025 0.000 1.184 354 R HN 0.735 nan 8.270 nan 0.000 0.445 355 E N 3.202 123.412 120.200 0.017 0.000 2.373 355 E HA 0.346 4.695 4.350 -0.002 0.000 0.251 355 E C -0.220 176.390 176.600 0.016 0.000 0.923 355 E CA 0.249 56.658 56.400 0.014 0.000 0.798 355 E CB 1.380 31.087 29.700 0.012 0.000 1.303 355 E HN 0.954 nan 8.360 nan 0.000 0.412 356 G N 4.092 112.901 108.800 0.015 0.000 2.514 356 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.265 356 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.265 356 G C 0.296 175.207 174.900 0.019 0.000 1.150 356 G CA 0.134 45.243 45.100 0.015 0.000 0.959 356 G HN 0.560 nan 8.290 nan 0.000 0.556 357 N N 0.489 119.202 118.700 0.022 0.000 2.273 357 N HA 0.303 5.042 4.740 -0.002 0.000 0.231 357 N C -0.096 175.433 175.510 0.032 0.000 1.134 357 N CA 0.092 53.157 53.050 0.026 0.000 0.856 357 N CB 0.694 39.194 38.487 0.023 0.000 1.068 357 N HN 0.488 nan 8.380 nan 0.000 0.510 358 L N 1.524 122.766 121.223 0.031 0.000 2.277 358 L HA 0.521 4.860 4.340 -0.002 0.000 0.284 358 L C -0.680 176.210 176.870 0.033 0.000 1.028 358 L CA -0.366 54.494 54.840 0.034 0.000 0.835 358 L CB 0.462 42.540 42.059 0.032 0.000 1.215 358 L HN -0.052 nan 8.230 nan 0.000 0.425 359 I N 4.371 124.965 120.570 0.040 0.000 2.359 359 I HA 0.291 4.460 4.170 -0.002 0.000 0.294 359 I C -0.051 176.093 176.117 0.045 0.000 0.987 359 I CA -0.608 60.717 61.300 0.042 0.000 1.225 359 I CB 1.345 39.377 38.000 0.053 0.000 1.366 359 I HN 0.547 nan 8.210 nan 0.000 0.466 360 C N 7.334 126.652 119.300 0.031 0.000 2.652 360 C HA 0.194 4.653 4.460 -0.002 0.000 0.412 360 C C -1.817 173.197 174.990 0.040 0.000 1.294 360 C CA -0.836 58.193 59.018 0.019 0.000 2.127 360 C CB -0.301 27.435 27.740 -0.007 0.000 2.691 360 C HN 0.511 nan 8.230 nan 0.000 0.615 361 P HA 0.114 nan 4.420 nan 0.000 0.260 361 P C -0.891 176.449 177.300 0.067 0.000 1.185 361 P CA 1.045 64.201 63.100 0.093 0.000 0.763 361 P CB 0.148 31.736 31.700 -0.186 0.000 0.776 362 I N 4.431 125.107 120.570 0.176 0.000 2.378 362 I HA 0.279 4.448 4.170 -0.002 0.000 0.291 362 I C 0.246 176.420 176.117 0.095 0.000 0.992 362 I CA -1.134 60.185 61.300 0.031 0.000 1.154 362 I CB 1.870 39.858 38.000 -0.020 0.000 1.315 362 I HN 0.189 nan 8.210 nan 0.000 0.448 363 L N 7.509 128.706 121.223 -0.043 0.000 2.276 363 L HA 0.528 4.867 4.340 -0.002 0.000 0.286 363 L C -1.530 175.277 176.870 -0.104 0.000 1.024 363 L CA 0.182 55.039 54.840 0.028 0.000 0.826 363 L CB 0.530 42.603 42.059 0.024 0.000 1.211 363 L HN 0.286 nan 8.230 nan 0.000 0.422 364 F N 3.702 123.671 119.950 0.031 0.000 2.404 364 F HA 0.408 4.934 4.527 -0.002 0.000 0.354 364 F C 0.257 176.055 175.800 -0.004 0.000 1.122 364 F CA -0.325 57.678 58.000 0.006 0.000 1.080 364 F CB 1.459 40.455 39.000 -0.008 0.000 1.131 364 F HN 0.542 nan 8.300 nan 0.000 0.471 365 D N 2.474 122.988 120.400 0.189 0.000 2.340 365 D HA 0.378 5.017 4.640 -0.002 0.000 0.243 365 D C -0.464 175.898 176.300 0.103 0.000 0.988 365 D CA -0.390 53.672 54.000 0.104 0.000 0.959 365 D CB 0.972 41.803 40.800 0.053 0.000 1.226 365 D HN 0.294 nan 8.370 nan 0.000 0.509 366 K N 0.196 120.630 120.400 0.055 0.000 3.291 366 K HA -0.072 4.247 4.320 -0.002 0.000 0.290 366 K C -0.751 175.863 176.600 0.024 0.000 1.235 366 K CA 0.237 56.547 56.287 0.039 0.000 0.848 366 K CB -2.575 29.954 32.500 0.048 0.000 1.295 366 K HN 0.266 nan 8.250 nan 0.000 0.497 367 V N 1.960 121.878 119.914 0.007 0.000 2.555 367 V HA 0.218 4.337 4.120 -0.002 0.000 0.286 367 V C 1.314 177.374 176.094 -0.058 0.000 1.044 367 V CA 0.412 62.685 62.300 -0.046 0.000 1.026 367 V CB 1.423 33.199 31.823 -0.078 0.000 0.981 367 V HN 0.474 nan 8.190 nan 0.000 0.480 368 T N 0.179 114.699 114.554 -0.056 0.000 2.950 368 T HA 0.282 4.631 4.350 -0.002 0.000 0.288 368 T C 1.064 175.744 174.700 -0.034 0.000 1.035 368 T CA 0.120 62.202 62.100 -0.030 0.000 1.028 368 T CB 1.553 70.425 68.868 0.006 0.000 1.109 368 T HN 0.776 nan 8.240 nan 0.000 0.514 369 T N -2.193 112.380 114.554 0.033 0.000 3.155 369 T HA -0.011 4.338 4.350 -0.002 0.000 0.264 369 T C 0.969 175.894 174.700 0.376 0.000 1.160 369 T CA 1.036 63.246 62.100 0.183 0.000 1.075 369 T CB -0.549 68.551 68.868 0.386 0.000 0.921 369 T HN 0.696 nan 8.240 nan 0.000 0.533 370 D N 0.201 120.711 120.400 0.183 0.000 2.354 370 D HA 0.167 4.806 4.640 -0.002 0.000 0.209 370 D C 0.472 176.851 176.300 0.131 0.000 1.015 370 D CA 0.076 54.172 54.000 0.159 0.000 0.867 370 D CB -0.123 40.727 40.800 0.083 0.000 0.933 370 D HN 0.444 nan 8.370 nan 0.000 0.520 371 M N 0.295 119.941 119.600 0.077 0.000 2.216 371 M HA 0.307 4.786 4.480 -0.002 0.000 0.356 371 M C 1.371 177.708 176.300 0.062 0.000 1.205 371 M CA -0.371 54.936 55.300 0.011 0.000 1.122 371 M CB 1.580 34.125 32.600 -0.092 0.000 1.571 371 M HN -0.208 nan 8.290 nan 0.000 0.464 372 R N 0.954 121.489 120.500 0.058 0.000 2.117 372 R HA -0.193 4.146 4.340 -0.002 0.000 0.243 372 R C 1.849 178.182 176.300 0.056 0.000 1.143 372 R CA 1.267 57.432 56.100 0.108 0.000 0.968 372 R CB -0.522 29.804 30.300 0.044 0.000 0.863 372 R HN 0.560 nan 8.270 nan 0.000 0.444 373 L N 0.759 121.938 121.223 -0.073 0.000 2.261 373 L HA -0.100 4.239 4.340 -0.002 0.000 0.216 373 L C 2.074 178.855 176.870 -0.149 0.000 1.114 373 L CA 1.660 56.427 54.840 -0.122 0.000 0.777 373 L CB -0.422 41.501 42.059 -0.228 0.000 0.910 373 L HN 0.134 nan 8.230 nan 0.000 0.440 374 A N -1.877 120.794 122.820 -0.248 0.000 2.066 374 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 374 A C 1.606 178.756 177.584 -0.723 0.000 1.157 374 A CA 1.586 53.284 52.037 -0.566 0.000 0.670 374 A CB -0.688 17.829 19.000 -0.805 0.000 0.804 374 A HN 0.688 nan 8.150 nan 0.000 0.453 375 W N -0.780 120.553 121.300 0.055 0.000 3.471 375 W HA 0.283 4.942 4.660 -0.002 0.000 0.230 375 W C 0.408 177.039 176.519 0.187 0.000 1.105 375 W CA -0.394 57.017 57.345 0.111 0.000 1.631 375 W CB 0.166 29.677 29.460 0.084 0.000 0.848 375 W HN 0.012 nan 8.180 nan 0.000 0.766 376 E N 2.348 122.766 120.200 0.363 0.000 2.360 376 E HA 0.024 4.373 4.350 -0.002 0.000 0.269 376 E C -0.212 176.540 176.600 0.253 0.000 1.022 376 E CA -0.062 56.542 56.400 0.341 0.000 0.887 376 E CB 0.847 30.728 29.700 0.302 0.000 0.990 376 E HN 0.021 nan 8.360 nan 0.000 0.426 377 E N 4.704 125.055 120.200 0.252 0.000 2.166 377 E HA 0.035 4.384 4.350 -0.002 0.000 0.279 377 E C -1.891 174.891 176.600 0.303 0.000 1.095 377 E CA -1.704 54.784 56.400 0.146 0.000 0.888 377 E CB 0.683 30.367 29.700 -0.026 0.000 1.041 377 E HN 0.230 nan 8.360 nan 0.000 0.414 378 P HA -0.041 nan 4.420 nan 0.000 0.213 378 P C -0.208 177.341 177.300 0.416 0.000 1.170 378 P CA 0.437 63.690 63.100 0.254 0.000 0.889 378 P CB 0.105 31.856 31.700 0.085 0.000 0.782 379 F N -1.451 118.549 119.950 0.083 0.000 3.056 379 F HA -0.069 4.457 4.527 -0.002 0.000 0.301 379 F C 0.426 176.256 175.800 0.049 0.000 0.907 379 F CA 0.883 58.924 58.000 0.068 0.000 1.113 379 F CB -1.482 37.592 39.000 0.124 0.000 1.123 379 F HN 0.086 nan 8.300 nan 0.000 0.661 380 G N 0.023 108.852 108.800 0.049 0.000 2.704 380 G HA2 0.628 4.587 3.960 -0.002 0.000 0.293 380 G HA3 0.628 4.587 3.960 -0.002 0.000 0.293 380 G C -2.996 171.891 174.900 -0.021 0.000 1.421 380 G CA -0.985 44.130 45.100 0.024 0.000 0.870 380 G HN -0.125 nan 8.290 nan 0.000 0.492 381 P HA 0.215 nan 4.420 nan 0.000 0.231 381 P C -0.537 176.841 177.300 0.130 0.000 1.756 381 P CA 0.028 63.186 63.100 0.098 0.000 0.990 381 P CB 0.118 31.961 31.700 0.238 0.000 1.973 382 V N 3.318 123.229 119.914 -0.006 0.000 2.482 382 V HA 0.283 4.402 4.120 -0.002 0.000 0.295 382 V C -0.176 175.899 176.094 -0.033 0.000 1.026 382 V CA -0.827 61.520 62.300 0.077 0.000 0.856 382 V CB 2.201 34.101 31.823 0.127 0.000 1.001 382 V HN 0.121 nan 8.190 nan 0.000 0.424 383 L N 8.886 130.123 121.223 0.024 0.000 2.294 383 L HA 0.739 5.078 4.340 -0.002 0.000 0.283 383 L C -2.517 174.404 176.870 0.085 0.000 1.015 383 L CA -1.838 52.981 54.840 -0.034 0.000 0.831 383 L CB 1.954 43.966 42.059 -0.079 0.000 1.217 383 L HN 0.401 nan 8.230 nan 0.000 0.420 384 P HA 0.301 nan 4.420 nan 0.000 0.290 384 P C -1.130 176.175 177.300 0.008 0.000 1.276 384 P CA -0.403 62.723 63.100 0.042 0.000 0.808 384 P CB 1.716 33.386 31.700 -0.049 0.000 0.966 385 I N 4.980 125.568 120.570 0.029 0.000 2.362 385 I HA 0.385 4.554 4.170 -0.002 0.000 0.289 385 I C 0.579 176.688 176.117 -0.015 0.000 0.994 385 I CA -0.842 60.462 61.300 0.007 0.000 1.158 385 I CB 1.050 39.065 38.000 0.025 0.000 1.315 385 I HN 0.271 nan 8.210 nan 0.000 0.451 386 I N 6.503 127.050 120.570 -0.039 0.000 2.355 386 I HA 0.346 4.515 4.170 -0.002 0.000 0.288 386 I C 0.351 176.451 176.117 -0.027 0.000 0.999 386 I CA -0.666 60.603 61.300 -0.052 0.000 1.163 386 I CB 0.959 38.897 38.000 -0.103 0.000 1.316 386 I HN 0.368 nan 8.210 nan 0.000 0.454 387 R N 5.782 126.274 120.500 -0.014 0.000 2.234 387 R HA 0.471 4.810 4.340 -0.002 0.000 0.324 387 R C -0.350 175.951 176.300 0.001 0.000 1.054 387 R CA -0.441 55.657 56.100 -0.002 0.000 0.912 387 R CB 1.300 31.602 30.300 0.004 0.000 1.030 387 R HN 0.533 nan 8.270 nan 0.000 0.455 388 V N -0.642 119.276 119.914 0.006 0.000 3.103 388 V HA 0.570 4.689 4.120 -0.002 0.000 0.318 388 V C 0.727 176.830 176.094 0.015 0.000 1.114 388 V CA -0.602 61.705 62.300 0.012 0.000 1.020 388 V CB 1.987 33.819 31.823 0.014 0.000 1.085 388 V HN 0.878 nan 8.190 nan 0.000 0.446 389 T N -2.070 112.495 114.554 0.018 0.000 3.145 389 T HA 0.486 4.835 4.350 -0.002 0.000 0.281 389 T C 0.267 174.979 174.700 0.020 0.000 1.003 389 T CA 0.412 62.523 62.100 0.018 0.000 0.901 389 T CB -0.722 68.156 68.868 0.017 0.000 1.112 389 T HN 1.869 nan 8.240 nan 0.000 0.535 390 S N -0.721 114.992 115.700 0.021 0.000 2.556 390 S HA 0.418 4.887 4.470 -0.002 0.000 0.280 390 S C 0.525 175.140 174.600 0.024 0.000 1.141 390 S CA -0.427 57.786 58.200 0.022 0.000 0.883 390 S CB 1.165 64.378 63.200 0.022 0.000 1.103 390 S HN -0.077 nan 8.310 nan 0.000 0.453 391 V N 1.964 121.892 119.914 0.024 0.000 2.392 391 V HA -0.169 3.950 4.120 -0.002 0.000 0.249 391 V C 2.470 178.578 176.094 0.023 0.000 1.059 391 V CA 2.533 64.847 62.300 0.023 0.000 1.051 391 V CB -1.217 30.619 31.823 0.021 0.000 0.658 391 V HN 0.931 nan 8.190 nan 0.000 0.455 392 E N 0.151 120.364 120.200 0.023 0.000 2.118 392 E HA -0.236 4.113 4.350 -0.002 0.000 0.195 392 E C 2.192 178.809 176.600 0.029 0.000 0.992 392 E CA 1.526 57.940 56.400 0.023 0.000 0.804 392 E CB -0.270 29.443 29.700 0.022 0.000 0.741 392 E HN 0.768 nan 8.360 nan 0.000 0.458 393 E N 0.243 120.461 120.200 0.030 0.000 2.046 393 E HA -0.147 4.202 4.350 -0.002 0.000 0.190 393 E C 2.035 178.659 176.600 0.040 0.000 0.982 393 E CA 0.903 57.325 56.400 0.037 0.000 0.800 393 E CB -0.132 29.588 29.700 0.033 0.000 0.756 393 E HN 0.229 nan 8.360 nan 0.000 0.449 394 A N 1.347 124.186 122.820 0.032 0.000 1.917 394 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 394 A C 2.182 179.788 177.584 0.036 0.000 1.182 394 A CA 1.668 53.722 52.037 0.029 0.000 0.633 394 A CB -0.761 18.254 19.000 0.026 0.000 0.819 394 A HN 0.383 nan 8.150 nan 0.000 0.448 395 I N -1.118 119.472 120.570 0.034 0.000 2.252 395 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 395 I C 2.575 178.723 176.117 0.052 0.000 1.102 395 I CA 1.746 63.067 61.300 0.034 0.000 1.385 395 I CB -0.386 37.628 38.000 0.023 0.000 1.064 395 I HN 0.523 nan 8.210 nan 0.000 0.414 396 E N 1.513 121.746 120.200 0.056 0.000 2.023 396 E HA -0.234 4.115 4.350 -0.002 0.000 0.196 396 E C 2.321 178.992 176.600 0.118 0.000 1.003 396 E CA 1.543 57.985 56.400 0.071 0.000 0.809 396 E CB -0.036 29.701 29.700 0.063 0.000 0.755 396 E HN 0.393 nan 8.360 nan 0.000 0.449 397 I N 0.371 121.019 120.570 0.130 0.000 2.208 397 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 397 I C 2.678 178.923 176.117 0.213 0.000 1.097 397 I CA 1.056 62.476 61.300 0.200 0.000 1.363 397 I CB -0.346 37.705 38.000 0.085 0.000 1.051 397 I HN 0.173 nan 8.210 nan 0.000 0.413 398 S N 1.076 116.849 115.700 0.121 0.000 2.356 398 S HA -0.162 4.307 4.470 -0.002 0.000 0.223 398 S C 1.768 176.457 174.600 0.149 0.000 1.032 398 S CA 1.635 59.902 58.200 0.113 0.000 1.005 398 S CB -0.229 63.010 63.200 0.064 0.000 0.867 398 S HN 0.421 nan 8.310 nan 0.000 0.449 399 N N 0.996 119.766 118.700 0.116 0.000 2.459 399 N HA -0.001 4.738 4.740 -0.002 0.000 0.181 399 N C 1.488 177.060 175.510 0.103 0.000 1.046 399 N CA 0.565 53.670 53.050 0.091 0.000 0.904 399 N CB -0.318 38.200 38.487 0.053 0.000 0.964 399 N HN 0.331 nan 8.380 nan 0.000 0.444 400 K N 1.305 121.805 120.400 0.167 0.000 2.147 400 K HA 0.027 4.346 4.320 -0.002 0.000 0.205 400 K C 0.744 177.377 176.600 0.055 0.000 1.049 400 K CA 0.227 56.575 56.287 0.102 0.000 0.936 400 K CB -0.363 32.244 32.500 0.179 0.000 0.722 400 K HN 0.039 nan 8.250 nan 0.000 0.446 401 S N 0.860 116.742 115.700 0.304 0.000 2.576 401 S HA -0.038 4.431 4.470 -0.002 0.000 0.272 401 S C 0.986 175.619 174.600 0.054 0.000 1.352 401 S CA -0.015 58.361 58.200 0.294 0.000 1.021 401 S CB 0.470 63.936 63.200 0.444 0.000 0.887 401 S HN 0.440 nan 8.310 nan 0.000 0.542 402 E N 1.886 122.025 120.200 -0.101 0.000 2.489 402 E HA -0.008 4.341 4.350 -0.002 0.000 0.193 402 E C -0.646 175.806 176.600 -0.246 0.000 1.057 402 E CA 0.248 56.507 56.400 -0.235 0.000 0.866 402 E CB -0.179 29.300 29.700 -0.369 0.000 0.916 402 E HN 0.681 nan 8.360 nan 0.000 0.500 403 Y N 0.370 120.717 120.300 0.080 0.000 2.376 403 Y HA 0.562 5.111 4.550 -0.002 0.000 0.325 403 Y C 1.128 177.059 175.900 0.052 0.000 1.199 403 Y CA -0.297 57.844 58.100 0.068 0.000 1.206 403 Y CB 2.130 40.645 38.460 0.093 0.000 1.229 403 Y HN 0.014 nan 8.280 nan 0.000 0.480 404 G N 2.026 110.947 108.800 0.201 0.000 4.775 404 G HA2 0.225 4.184 3.960 -0.002 0.000 0.222 404 G HA3 0.225 4.184 3.960 -0.002 0.000 0.222 404 G C -0.257 174.667 174.900 0.040 0.000 0.974 404 G CA -0.205 44.953 45.100 0.096 0.000 0.614 404 G HN 0.553 nan 8.290 nan 0.000 0.427 405 L N -0.174 121.078 121.223 0.049 0.000 2.056 405 L HA 0.494 4.833 4.340 -0.002 0.000 0.202 405 L C 1.057 177.910 176.870 -0.028 0.000 1.086 405 L CA 1.850 56.676 54.840 -0.024 0.000 0.758 405 L CB -0.313 41.761 42.059 0.025 0.000 0.912 405 L HN 0.405 nan 8.230 nan 0.000 0.446 406 Q N -2.160 117.661 119.800 0.036 0.000 2.565 406 Q HA 0.706 5.045 4.340 -0.002 0.000 0.294 406 Q C -1.691 174.342 176.000 0.055 0.000 1.005 406 Q CA -0.563 55.275 55.803 0.059 0.000 0.771 406 Q CB 2.428 31.252 28.738 0.142 0.000 1.486 406 Q HN 0.289 nan 8.270 nan 0.000 0.422 407 A N 0.504 123.355 122.820 0.052 0.000 2.572 407 A HA 0.784 5.103 4.320 -0.002 0.000 0.295 407 A C -1.383 176.204 177.584 0.006 0.000 1.072 407 A CA -0.509 51.543 52.037 0.025 0.000 0.691 407 A CB 2.128 21.124 19.000 -0.007 0.000 1.291 407 A HN 0.429 nan 8.150 nan 0.000 0.404 408 S N 0.565 116.253 115.700 -0.020 0.000 2.482 408 S HA 0.702 5.171 4.470 -0.002 0.000 0.303 408 S C -0.711 173.759 174.600 -0.217 0.000 1.091 408 S CA -0.308 57.800 58.200 -0.152 0.000 1.057 408 S CB 0.814 63.946 63.200 -0.114 0.000 1.031 408 S HN 0.498 nan 8.310 nan 0.000 0.485 409 I N 3.150 123.490 120.570 -0.383 0.000 2.410 409 I HA 0.374 4.543 4.170 -0.002 0.000 0.286 409 I C -1.391 174.476 176.117 -0.417 0.000 1.009 409 I CA -0.458 60.680 61.300 -0.270 0.000 1.111 409 I CB 1.055 38.922 38.000 -0.222 0.000 1.262 409 I HN 0.498 nan 8.210 nan 0.000 0.443 410 F N 4.741 124.682 119.950 -0.016 0.000 2.313 410 F HA 0.530 5.056 4.527 -0.002 0.000 0.369 410 F C 0.606 176.410 175.800 0.007 0.000 1.109 410 F CA -0.242 57.760 58.000 0.003 0.000 1.132 410 F CB 1.416 40.424 39.000 0.014 0.000 1.291 410 F HN 0.390 nan 8.300 nan 0.000 0.496 411 T N 1.210 115.830 114.554 0.109 0.000 2.711 411 T HA 0.318 4.667 4.350 -0.002 0.000 0.302 411 T C -0.237 174.535 174.700 0.120 0.000 1.373 411 T CA -0.629 61.529 62.100 0.096 0.000 1.000 411 T CB 1.460 70.354 68.868 0.044 0.000 1.483 411 T HN 0.454 nan 8.240 nan 0.000 0.499 412 N N 0.842 119.622 118.700 0.133 0.000 2.143 412 N HA 0.133 4.872 4.740 -0.002 0.000 0.222 412 N C -0.943 174.690 175.510 0.205 0.000 1.264 412 N CA -0.080 53.080 53.050 0.183 0.000 0.897 412 N CB 0.751 39.319 38.487 0.135 0.000 1.092 412 N HN 0.576 nan 8.380 nan 0.000 0.516 413 D N 0.510 121.008 120.400 0.162 0.000 2.518 413 D HA 0.116 4.755 4.640 -0.002 0.000 0.230 413 D C 0.888 177.307 176.300 0.199 0.000 1.138 413 D CA -0.645 53.450 54.000 0.159 0.000 0.964 413 D CB -0.162 40.696 40.800 0.098 0.000 1.011 413 D HN -0.134 nan 8.370 nan 0.000 0.517 414 F N 2.593 122.588 119.950 0.076 0.000 2.043 414 F HA -0.147 4.379 4.527 -0.002 0.000 0.297 414 F C -0.618 175.284 175.800 0.171 0.000 1.118 414 F CA 1.269 59.345 58.000 0.127 0.000 1.202 414 F CB -1.353 37.724 39.000 0.130 0.000 0.965 414 F HN 0.379 nan 8.300 nan 0.000 0.482 415 P HA -0.245 nan 4.420 nan 0.000 0.218 415 P C 1.631 179.019 177.300 0.147 0.000 1.154 415 P CA 2.124 65.326 63.100 0.171 0.000 0.872 415 P CB -0.181 31.581 31.700 0.103 0.000 0.790 416 R N -0.529 120.036 120.500 0.110 0.000 2.066 416 R HA -0.071 4.268 4.340 -0.002 0.000 0.232 416 R C 2.165 178.487 176.300 0.036 0.000 1.131 416 R CA 1.508 57.648 56.100 0.067 0.000 0.955 416 R CB -0.870 29.461 30.300 0.052 0.000 0.851 416 R HN 0.064 nan 8.270 nan 0.000 0.432 417 A N 0.541 123.355 122.820 -0.010 0.000 1.892 417 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 417 A C 2.012 179.511 177.584 -0.142 0.000 1.188 417 A CA 1.492 53.447 52.037 -0.137 0.000 0.631 417 A CB -0.899 17.903 19.000 -0.329 0.000 0.822 417 A HN 0.415 nan 8.150 nan 0.000 0.447 418 F N 0.352 120.204 119.950 -0.164 0.000 2.161 418 F HA -0.076 4.450 4.527 -0.002 0.000 0.300 418 F C 2.585 178.342 175.800 -0.071 0.000 1.089 418 F CA 1.431 59.362 58.000 -0.115 0.000 1.282 418 F CB -0.554 38.410 39.000 -0.059 0.000 1.010 418 F HN 0.292 nan 8.300 nan 0.000 0.485 419 G N -0.154 108.730 108.800 0.139 0.000 2.408 419 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 419 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 419 G C 1.748 176.661 174.900 0.021 0.000 1.150 419 G CA 0.948 46.093 45.100 0.074 0.000 0.776 419 G HN 0.374 nan 8.290 nan 0.000 0.542 420 I N 1.231 121.795 120.570 -0.010 0.000 2.252 420 I HA -0.110 4.059 4.170 -0.002 0.000 0.245 420 I C 3.274 179.354 176.117 -0.061 0.000 1.102 420 I CA 0.786 62.067 61.300 -0.033 0.000 1.385 420 I CB -0.183 37.788 38.000 -0.047 0.000 1.064 420 I HN 0.236 nan 8.210 nan 0.000 0.414 421 A N 0.831 123.583 122.820 -0.113 0.000 1.908 421 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 421 A C 2.172 179.699 177.584 -0.095 0.000 1.181 421 A CA 1.822 53.764 52.037 -0.158 0.000 0.627 421 A CB -0.631 18.180 19.000 -0.315 0.000 0.818 421 A HN 0.478 nan 8.150 nan 0.000 0.445 422 E N -0.369 119.804 120.200 -0.045 0.000 2.118 422 E HA -0.251 4.098 4.350 -0.002 0.000 0.195 422 E C 2.214 178.803 176.600 -0.018 0.000 0.992 422 E CA 1.457 57.848 56.400 -0.015 0.000 0.804 422 E CB -0.238 29.475 29.700 0.022 0.000 0.741 422 E HN 0.770 nan 8.360 nan 0.000 0.458 423 Q N 0.377 120.167 119.800 -0.016 0.000 2.187 423 Q HA 0.018 4.357 4.340 -0.002 0.000 0.199 423 Q C 0.570 176.563 176.000 -0.012 0.000 0.957 423 Q CA 0.258 56.056 55.803 -0.009 0.000 0.857 423 Q CB 0.038 28.775 28.738 -0.002 0.000 0.929 423 Q HN 0.255 nan 8.270 nan 0.000 0.453 424 L N 2.664 123.872 121.223 -0.025 0.000 2.534 424 L HA -0.026 4.313 4.340 -0.002 0.000 0.271 424 L C 0.139 176.997 176.870 -0.019 0.000 1.178 424 L CA 0.213 55.041 54.840 -0.020 0.000 0.907 424 L CB 0.235 42.271 42.059 -0.038 0.000 1.164 424 L HN 0.124 nan 8.230 nan 0.000 0.482 425 E N 3.987 124.185 120.200 -0.002 0.000 2.148 425 E HA 0.153 4.502 4.350 -0.002 0.000 0.308 425 E C -0.243 176.355 176.600 -0.004 0.000 1.278 425 E CA -0.251 56.146 56.400 -0.004 0.000 1.368 425 E CB 0.064 29.768 29.700 0.006 0.000 1.229 425 E HN 0.477 nan 8.360 nan 0.000 0.494 426 V N -3.097 116.802 119.914 -0.024 0.000 3.119 426 V HA 0.703 4.822 4.120 -0.002 0.000 0.311 426 V C 0.999 177.052 176.094 -0.068 0.000 1.259 426 V CA -0.511 61.769 62.300 -0.033 0.000 1.067 426 V CB 1.186 32.995 31.823 -0.024 0.000 1.123 426 V HN 0.210 nan 8.190 nan 0.000 0.463 427 G N -0.582 108.160 108.800 -0.097 0.000 2.510 427 G HA2 0.382 4.341 3.960 -0.002 0.000 0.212 427 G HA3 0.382 4.341 3.960 -0.002 0.000 0.212 427 G C 0.467 175.289 174.900 -0.131 0.000 1.151 427 G CA 0.893 45.911 45.100 -0.137 0.000 0.817 427 G HN 0.814 nan 8.290 nan 0.000 0.534 428 T N -0.149 114.344 114.554 -0.102 0.000 2.912 428 T HA 0.545 4.894 4.350 -0.002 0.000 0.299 428 T C -1.308 173.324 174.700 -0.114 0.000 1.052 428 T CA -0.331 61.698 62.100 -0.118 0.000 0.996 428 T CB 2.838 71.676 68.868 -0.050 0.000 1.070 428 T HN -0.083 nan 8.240 nan 0.000 0.465 429 V N 3.347 123.122 119.914 -0.231 0.000 2.444 429 V HA 0.391 4.510 4.120 -0.002 0.000 0.294 429 V C -0.927 174.960 176.094 -0.345 0.000 1.022 429 V CA -0.845 61.322 62.300 -0.223 0.000 0.850 429 V CB 1.240 32.907 31.823 -0.260 0.000 0.992 429 V HN 0.876 nan 8.190 nan 0.000 0.426 430 H N 4.263 123.221 119.070 -0.188 0.000 2.488 430 H HA 0.560 5.115 4.556 -0.002 0.000 0.322 430 H C -0.166 174.971 175.328 -0.319 0.000 1.078 430 H CA -0.308 55.622 56.048 -0.198 0.000 1.260 430 H CB 1.264 30.951 29.762 -0.125 0.000 1.425 430 H HN 0.526 nan 8.280 nan 0.000 0.471 431 I N 3.616 124.045 120.570 -0.235 0.000 2.325 431 I HA 0.015 4.184 4.170 -0.002 0.000 0.291 431 I C 0.070 176.037 176.117 -0.249 0.000 1.019 431 I CA -0.371 60.725 61.300 -0.340 0.000 1.302 431 I CB 0.534 38.243 38.000 -0.486 0.000 1.401 431 I HN 0.778 nan 8.210 nan 0.000 0.485 432 N N 3.951 122.375 118.700 -0.460 0.000 2.725 432 N HA -0.230 4.509 4.740 -0.002 0.000 0.249 432 N C -0.651 174.801 175.510 -0.097 0.000 1.103 432 N CA 0.791 53.667 53.050 -0.290 0.000 0.707 432 N CB -1.082 37.450 38.487 0.075 0.000 1.043 432 N HN 0.681 nan 8.380 nan 0.000 0.553 433 N N 0.237 118.768 118.700 -0.281 0.000 2.367 433 N HA 0.102 4.841 4.740 -0.002 0.000 0.278 433 N C -0.743 174.755 175.510 -0.020 0.000 1.117 433 N CA -0.572 52.487 53.050 0.014 0.000 0.867 433 N CB 1.712 40.231 38.487 0.054 0.000 1.649 433 N HN 0.183 nan 8.380 nan 0.000 0.479 434 K N 0.015 120.481 120.400 0.110 0.000 2.397 434 K HA 0.116 4.435 4.320 -0.002 0.000 0.265 434 K C 0.366 176.859 176.600 -0.179 0.000 0.982 434 K CA -0.116 56.211 56.287 0.066 0.000 0.931 434 K CB -0.048 32.494 32.500 0.070 0.000 0.943 434 K HN 0.518 nan 8.250 nan 0.000 0.501 435 T N -0.061 114.412 114.554 -0.135 0.000 2.802 435 T HA 0.148 4.497 4.350 -0.002 0.000 0.305 435 T C -0.194 174.341 174.700 -0.275 0.000 1.053 435 T CA -0.383 61.579 62.100 -0.230 0.000 1.058 435 T CB 0.458 69.325 68.868 -0.001 0.000 0.988 435 T HN 0.839 nan 8.240 nan 0.000 0.539 436 Q N -0.746 118.908 119.800 -0.242 0.000 2.849 436 Q HA 0.266 4.605 4.340 -0.002 0.000 0.267 436 Q C 0.052 176.070 176.000 0.031 0.000 0.957 436 Q CA -1.104 54.623 55.803 -0.128 0.000 0.856 436 Q CB 0.775 29.394 28.738 -0.198 0.000 1.740 436 Q HN 0.617 nan 8.270 nan 0.000 0.441 437 R N 1.069 121.502 120.500 -0.111 0.000 2.357 437 R HA 0.070 4.409 4.340 -0.002 0.000 0.202 437 R C 0.537 176.798 176.300 -0.064 0.000 1.047 437 R CA 0.964 56.921 56.100 -0.239 0.000 1.034 437 R CB -0.671 29.209 30.300 -0.699 0.000 0.875 437 R HN 0.838 nan 8.270 nan 0.000 0.473 438 G N 1.799 110.583 108.800 -0.028 0.000 2.866 438 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.339 438 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.339 438 G C -0.318 174.480 174.900 -0.171 0.000 0.181 438 G CA 1.298 46.384 45.100 -0.024 0.000 1.226 438 G HN 0.396 nan 8.290 nan 0.000 0.395 439 T N 1.708 116.072 114.554 -0.316 0.000 0.957 439 T HA -0.160 4.189 4.350 -0.002 0.000 0.730 439 T C 0.932 175.372 174.700 -0.433 0.000 0.983 439 T CA 0.511 62.288 62.100 -0.538 0.000 3.858 439 T CB -0.349 67.878 68.868 -1.068 0.000 2.186 439 T HN 0.748 nan 8.240 nan 0.000 0.390 440 D N 2.255 122.454 120.400 -0.335 0.000 2.351 440 D HA -0.106 4.533 4.640 -0.002 0.000 0.216 440 D C 1.907 178.113 176.300 -0.157 0.000 0.968 440 D CA 1.083 54.946 54.000 -0.228 0.000 0.899 440 D CB 0.020 40.678 40.800 -0.237 0.000 0.907 440 D HN 0.803 nan 8.370 nan 0.000 0.514 441 N N 0.228 118.788 118.700 -0.234 0.000 2.424 441 N HA -0.112 4.627 4.740 -0.002 0.000 0.178 441 N C 0.746 176.479 175.510 0.371 0.000 1.060 441 N CA -0.023 53.027 53.050 -0.000 0.000 0.901 441 N CB -0.410 38.041 38.487 -0.060 0.000 0.979 441 N HN 0.172 nan 8.380 nan 0.000 0.451 442 F N 2.579 122.584 119.950 0.092 0.000 2.459 442 F HA 0.240 4.766 4.527 -0.002 0.000 0.346 442 F C -1.525 174.364 175.800 0.149 0.000 1.128 442 F CA -2.222 55.855 58.000 0.128 0.000 1.268 442 F CB 0.619 39.660 39.000 0.067 0.000 1.161 442 F HN -0.149 nan 8.300 nan 0.000 0.583 443 P HA 0.037 nan 4.420 nan 0.000 0.275 443 P C -1.174 176.150 177.300 0.040 0.000 1.227 443 P CA 0.069 63.035 63.100 -0.224 0.000 0.781 443 P CB 0.901 32.148 31.700 -0.755 0.000 0.906 444 F N 5.369 125.256 119.950 -0.106 0.000 2.499 444 F HA 0.577 5.103 4.527 -0.002 0.000 0.333 444 F C -0.917 174.854 175.800 -0.047 0.000 1.138 444 F CA -0.809 57.169 58.000 -0.037 0.000 0.945 444 F CB 0.922 39.925 39.000 0.006 0.000 1.181 444 F HN 0.256 nan 8.300 nan 0.000 0.435 445 L N 3.357 124.214 121.223 -0.610 0.000 2.671 445 L HA 1.061 5.400 4.340 -0.002 0.000 0.259 445 L C -1.204 175.387 176.870 -0.465 0.000 1.021 445 L CA -1.049 53.517 54.840 -0.457 0.000 0.871 445 L CB 1.998 43.916 42.059 -0.235 0.000 1.472 445 L HN 0.709 nan 8.230 nan 0.000 0.410 446 G N 0.169 108.795 108.800 -0.289 0.000 2.495 446 G HA2 0.774 4.733 3.960 -0.002 0.000 0.318 446 G HA3 0.774 4.733 3.960 -0.002 0.000 0.318 446 G C -0.835 174.012 174.900 -0.088 0.000 1.257 446 G CA -0.242 44.749 45.100 -0.181 0.000 0.962 446 G HN 1.026 nan 8.290 nan 0.000 0.483 447 A N 1.569 124.356 122.820 -0.054 0.000 2.242 447 A HA 0.840 5.159 4.320 -0.002 0.000 0.304 447 A C 1.057 178.638 177.584 -0.006 0.000 1.100 447 A CA 0.206 52.225 52.037 -0.031 0.000 0.860 447 A CB 0.318 19.302 19.000 -0.027 0.000 1.168 447 A HN 0.975 nan 8.150 nan 0.000 0.503 448 K N -1.059 119.334 120.400 -0.012 0.000 1.888 448 K HA -0.246 4.073 4.320 -0.002 0.000 0.114 448 K C 0.460 177.053 176.600 -0.011 0.000 1.252 448 K CA 2.373 58.650 56.287 -0.017 0.000 0.446 448 K CB -0.725 31.763 32.500 -0.020 0.000 0.566 448 K HN 0.662 nan 8.250 nan 0.000 0.937 449 K N 0.855 121.242 120.400 -0.021 0.000 2.520 449 K HA 0.160 4.479 4.320 -0.002 0.000 0.205 449 K C 0.581 177.235 176.600 0.091 0.000 1.035 449 K CA 0.216 56.499 56.287 -0.006 0.000 1.188 449 K CB 0.355 32.801 32.500 -0.089 0.000 0.894 449 K HN 0.226 nan 8.250 nan 0.000 0.497 450 S N 0.219 115.986 115.700 0.111 0.000 2.548 450 S HA 0.155 4.624 4.470 -0.002 0.000 0.215 450 S C 0.562 175.211 174.600 0.081 0.000 0.976 450 S CA 0.116 58.408 58.200 0.152 0.000 0.908 450 S CB 0.778 64.055 63.200 0.128 0.000 0.781 450 S HN 0.589 nan 8.310 nan 0.000 0.519 451 G N 0.098 108.929 108.800 0.052 0.000 2.315 451 G HA2 0.550 4.509 3.960 -0.002 0.000 0.294 451 G HA3 0.550 4.509 3.960 -0.002 0.000 0.294 451 G C -2.172 172.742 174.900 0.025 0.000 1.300 451 G CA -0.094 45.032 45.100 0.044 0.000 0.843 451 G HN 0.431 nan 8.290 nan 0.000 0.527 452 A N -0.980 121.861 122.820 0.035 0.000 2.465 452 A HA 1.120 5.439 4.320 -0.002 0.000 0.292 452 A C 0.361 177.971 177.584 0.044 0.000 1.041 452 A CA 0.771 52.823 52.037 0.024 0.000 0.718 452 A CB 1.186 20.195 19.000 0.015 0.000 1.266 452 A HN 2.878 nan 8.150 nan 0.000 0.403 453 G N 0.312 109.134 108.800 0.037 0.000 2.662 453 G HA2 0.170 4.129 3.960 -0.002 0.000 0.686 453 G HA3 0.170 4.129 3.960 -0.002 0.000 0.686 453 G C -0.813 174.119 174.900 0.054 0.000 1.271 453 G CA -0.410 44.735 45.100 0.075 0.000 0.816 453 G HN 1.313 nan 8.290 nan 0.000 0.608 454 I N 2.004 122.622 120.570 0.080 0.000 2.362 454 I HA 0.299 4.468 4.170 -0.002 0.000 0.289 454 I C 0.723 176.916 176.117 0.126 0.000 0.994 454 I CA -0.905 60.410 61.300 0.025 0.000 1.158 454 I CB 1.502 39.476 38.000 -0.043 0.000 1.315 454 I HN 0.489 nan 8.210 nan 0.000 0.451 455 Q N 3.550 123.425 119.800 0.125 0.000 2.214 455 Q HA 0.622 4.961 4.340 -0.002 0.000 0.168 455 Q C 0.252 176.424 176.000 0.286 0.000 1.047 455 Q CA -0.318 55.630 55.803 0.241 0.000 1.102 455 Q CB 1.102 30.040 28.738 0.333 0.000 1.458 455 Q HN 0.871 nan 8.270 nan 0.000 0.561 456 G N -1.089 107.895 108.800 0.307 0.000 3.055 456 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.686 456 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.686 456 G C 0.481 175.586 174.900 0.341 0.000 1.087 456 G CA -0.333 44.977 45.100 0.349 0.000 0.779 456 G HN 0.265 nan 8.290 nan 0.000 0.599 457 V N 2.862 122.904 119.914 0.212 0.000 2.236 457 V HA -0.343 3.776 4.120 -0.002 0.000 0.255 457 V C 3.049 179.236 176.094 0.156 0.000 1.068 457 V CA 3.190 65.602 62.300 0.187 0.000 1.044 457 V CB -0.633 31.338 31.823 0.246 0.000 0.653 457 V HN 0.956 nan 8.190 nan 0.000 0.448 458 K N -1.145 119.313 120.400 0.098 0.000 2.063 458 K HA -0.214 4.105 4.320 -0.002 0.000 0.208 458 K C 2.148 178.631 176.600 -0.195 0.000 1.048 458 K CA 2.132 58.348 56.287 -0.119 0.000 0.928 458 K CB -0.283 32.033 32.500 -0.308 0.000 0.713 458 K HN 0.618 nan 8.250 nan 0.000 0.442 459 Y N 0.375 120.732 120.300 0.095 0.000 2.314 459 Y HA -0.049 4.500 4.550 -0.002 0.000 0.293 459 Y C 2.598 178.548 175.900 0.083 0.000 1.129 459 Y CA 0.790 58.941 58.100 0.085 0.000 1.201 459 Y CB -0.368 38.148 38.460 0.094 0.000 0.999 459 Y HN 0.028 nan 8.280 nan 0.000 0.541 460 S N 0.596 116.435 115.700 0.232 0.000 2.353 460 S HA -0.189 4.280 4.470 -0.002 0.000 0.222 460 S C 2.069 176.710 174.600 0.068 0.000 1.035 460 S CA 1.662 59.953 58.200 0.151 0.000 1.025 460 S CB -0.611 62.669 63.200 0.134 0.000 0.902 460 S HN 0.372 nan 8.310 nan 0.000 0.440 461 I N 1.391 121.990 120.570 0.048 0.000 2.163 461 I HA -0.246 3.923 4.170 -0.002 0.000 0.243 461 I C 2.719 178.838 176.117 0.004 0.000 1.085 461 I CA 1.575 62.882 61.300 0.011 0.000 1.347 461 I CB -0.429 37.572 38.000 0.002 0.000 1.044 461 I HN 0.404 nan 8.210 nan 0.000 0.408 462 E N 1.261 121.471 120.200 0.016 0.000 2.110 462 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 462 E C 2.256 178.890 176.600 0.056 0.000 0.988 462 E CA 1.315 57.732 56.400 0.027 0.000 0.804 462 E CB -0.028 29.689 29.700 0.029 0.000 0.745 462 E HN 0.491 nan 8.360 nan 0.000 0.458 463 A N 0.901 123.773 122.820 0.086 0.000 1.902 463 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 463 A C 1.930 179.546 177.584 0.053 0.000 1.181 463 A CA 1.486 53.606 52.037 0.138 0.000 0.623 463 A CB -0.350 18.778 19.000 0.214 0.000 0.818 463 A HN 0.317 nan 8.150 nan 0.000 0.443 464 M N 1.109 120.603 119.600 -0.176 0.000 2.719 464 M HA 0.109 4.588 4.480 -0.002 0.000 0.247 464 M C -0.214 175.998 176.300 -0.147 0.000 1.287 464 M CA 0.275 55.322 55.300 -0.422 0.000 1.004 464 M CB -0.368 31.861 32.600 -0.619 0.000 1.514 464 M HN 0.492 nan 8.290 nan 0.000 0.462 465 T N -4.154 110.384 114.554 -0.026 0.000 2.903 465 T HA 0.575 4.924 4.350 -0.002 0.000 0.299 465 T C -0.379 174.349 174.700 0.047 0.000 1.093 465 T CA -0.741 61.369 62.100 0.016 0.000 1.002 465 T CB 2.800 71.683 68.868 0.025 0.000 1.127 465 T HN 0.033 nan 8.240 nan 0.000 0.488 466 T N -0.085 114.497 114.554 0.048 0.000 2.768 466 T HA 0.778 5.127 4.350 -0.002 0.000 0.268 466 T C -1.195 173.529 174.700 0.040 0.000 0.969 466 T CA -0.614 61.516 62.100 0.051 0.000 1.008 466 T CB 1.544 70.442 68.868 0.051 0.000 1.371 466 T HN 0.709 nan 8.240 nan 0.000 0.587 467 V N 1.453 121.388 119.914 0.035 0.000 2.876 467 V HA 0.751 4.870 4.120 -0.002 0.000 0.312 467 V C -1.364 174.745 176.094 0.026 0.000 1.085 467 V CA -0.788 61.530 62.300 0.030 0.000 0.945 467 V CB 2.204 34.043 31.823 0.026 0.000 1.017 467 V HN 0.878 nan 8.190 nan 0.000 0.428 468 K N 2.913 123.329 120.400 0.027 0.000 2.358 468 K HA 0.618 4.937 4.320 -0.002 0.000 0.260 468 K C -0.820 175.797 176.600 0.027 0.000 0.956 468 K CA 0.044 56.346 56.287 0.025 0.000 0.834 468 K CB 1.729 34.244 32.500 0.024 0.000 1.102 468 K HN 0.611 nan 8.250 nan 0.000 0.431 469 S N 3.750 119.466 115.700 0.025 0.000 2.433 469 S HA 0.528 4.997 4.470 -0.002 0.000 0.310 469 S C -1.094 173.531 174.600 0.042 0.000 1.097 469 S CA -0.631 57.587 58.200 0.030 0.000 1.103 469 S CB 0.605 63.815 63.200 0.016 0.000 0.992 469 S HN 0.352 nan 8.310 nan 0.000 0.469 470 V N 6.352 126.305 119.914 0.066 0.000 2.347 470 V HA 0.484 4.603 4.120 -0.002 0.000 0.280 470 V C -0.368 175.815 176.094 0.148 0.000 1.021 470 V CA -0.592 61.767 62.300 0.099 0.000 0.847 470 V CB 1.457 33.343 31.823 0.105 0.000 0.990 470 V HN 0.732 nan 8.190 nan 0.000 0.444 471 V N 6.694 126.687 119.914 0.132 0.000 2.459 471 V HA 0.708 4.827 4.120 -0.002 0.000 0.295 471 V C -0.451 175.763 176.094 0.201 0.000 1.029 471 V CA -0.530 61.831 62.300 0.102 0.000 0.874 471 V CB 1.326 33.163 31.823 0.024 0.000 0.985 471 V HN 0.817 nan 8.190 nan 0.000 0.438 472 F N 1.079 121.030 119.950 0.001 0.000 2.662 472 F HA 0.719 5.245 4.527 -0.002 0.000 0.312 472 F C -1.016 174.786 175.800 0.004 0.000 1.113 472 F CA -1.207 56.794 58.000 0.002 0.000 0.951 472 F CB 1.452 40.453 39.000 0.002 0.000 1.344 472 F HN 0.343 nan 8.300 nan 0.000 0.462 473 D N 2.584 123.044 120.400 0.099 0.000 2.198 473 D HA 0.428 5.066 4.640 -0.002 0.000 0.245 473 D C 0.043 176.406 176.300 0.104 0.000 1.079 473 D CA -0.008 53.989 54.000 -0.005 0.000 0.854 473 D CB 2.523 43.343 40.800 0.032 0.000 1.148 473 D HN 0.511 nan 8.370 nan 0.000 0.456 474 I N 2.320 122.889 120.570 -0.001 0.000 2.575 474 I HA 0.050 4.219 4.170 -0.002 0.000 0.285 474 I C 1.040 177.201 176.117 0.074 0.000 1.085 474 I CA -0.037 61.315 61.300 0.087 0.000 1.403 474 I CB 0.526 38.537 38.000 0.018 0.000 1.409 474 I HN -0.021 nan 8.210 nan 0.000 0.557 475 K N 0.000 120.453 120.400 0.088 0.000 2.780 475 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 475 K CA 0.000 56.321 56.287 0.057 0.000 0.838 475 K CB 0.000 32.535 32.500 0.057 0.000 1.064 475 K HN 0.000 nan 8.250 nan 0.000 0.543