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 1r1o_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.718 176.600 0.197 0.000 0.988 6 K CA 0.000 56.407 56.287 0.201 0.000 0.838 6 K CB 0.000 32.677 32.500 0.295 0.000 1.064 7 P HA 0.463 nan 4.420 nan 0.000 0.279 7 P C -0.738 176.499 177.300 -0.106 0.000 1.252 7 P CA -0.665 62.438 63.100 0.005 0.000 0.811 7 P CB 0.574 32.275 31.700 0.002 0.000 1.035 8 I N 1.143 121.615 120.570 -0.163 0.000 2.582 8 I HA 0.382 4.550 4.170 -0.004 0.000 0.292 8 I C -0.171 175.842 176.117 -0.174 0.000 1.066 8 I CA -0.559 60.567 61.300 -0.290 0.000 1.053 8 I CB 1.906 39.588 38.000 -0.530 0.000 1.241 8 I HN 0.415 nan 8.210 nan 0.000 0.421 9 E N 5.214 125.329 120.200 -0.142 0.000 2.244 9 E HA 0.477 4.824 4.350 -0.004 0.000 0.260 9 E C -1.439 175.127 176.600 -0.057 0.000 0.884 9 E CA -0.685 55.672 56.400 -0.072 0.000 0.777 9 E CB 1.753 31.432 29.700 -0.035 0.000 1.197 9 E HN 0.326 nan 8.360 nan 0.000 0.416 10 I N 5.275 125.826 120.570 -0.032 0.000 2.416 10 I HA 0.231 4.399 4.170 -0.004 0.000 0.288 10 I C -0.180 175.950 176.117 0.020 0.000 1.051 10 I CA 0.093 61.389 61.300 -0.007 0.000 1.375 10 I CB 0.833 38.832 38.000 -0.001 0.000 1.407 10 I HN 0.494 nan 8.210 nan 0.000 0.516 11 I N 5.953 126.528 120.570 0.007 0.000 2.448 11 I HA 0.389 4.557 4.170 -0.004 0.000 0.281 11 I C 0.547 176.689 176.117 0.040 0.000 1.027 11 I CA -0.530 60.767 61.300 -0.005 0.000 1.111 11 I CB 1.517 39.465 38.000 -0.088 0.000 1.236 11 I HN 0.659 nan 8.210 nan 0.000 0.452 12 G N 4.227 113.066 108.800 0.066 0.000 2.432 12 G HA2 0.542 4.500 3.960 -0.004 0.000 0.257 12 G HA3 0.542 4.500 3.960 -0.004 0.000 0.257 12 G C -0.043 174.940 174.900 0.138 0.000 1.238 12 G CA -0.265 44.890 45.100 0.092 0.000 0.838 12 G HN 0.756 nan 8.290 nan 0.000 0.547 13 A N 3.877 126.821 122.820 0.208 0.000 3.355 13 A HA 0.572 4.890 4.320 -0.004 0.000 0.290 13 A C -2.059 175.769 177.584 0.407 0.000 0.973 13 A CA -1.023 51.245 52.037 0.384 0.000 0.933 13 A CB 1.024 20.214 19.000 0.316 0.000 1.138 13 A HN 0.488 nan 8.150 nan 0.000 0.490 14 P HA 0.052 nan 4.420 nan 0.000 0.238 14 P C -0.732 176.777 177.300 0.349 0.000 1.679 14 P CA 0.575 63.849 63.100 0.290 0.000 1.080 14 P CB -0.651 31.180 31.700 0.219 0.000 1.961 15 F N 2.034 122.022 119.950 0.063 0.000 2.507 15 F HA 0.453 4.977 4.527 -0.004 0.000 0.327 15 F C 0.862 176.636 175.800 -0.044 0.000 1.068 15 F CA -0.483 57.450 58.000 -0.111 0.000 0.965 15 F CB 2.121 40.867 39.000 -0.423 0.000 1.192 15 F HN 0.080 nan 8.300 nan 0.000 0.476 16 S N 1.356 116.522 115.700 -0.890 0.000 2.998 16 S HA 0.189 4.657 4.470 -0.004 0.000 0.256 16 S C 0.285 174.507 174.600 -0.630 0.000 0.970 16 S CA -0.508 57.373 58.200 -0.530 0.000 1.238 16 S CB -0.148 62.901 63.200 -0.252 0.000 1.170 16 S HN 0.537 nan 8.310 nan 0.000 0.663 17 K N 2.021 121.717 120.400 -1.173 0.000 2.505 17 K HA 0.380 4.698 4.320 -0.004 0.000 0.192 17 K C 1.686 178.179 176.600 -0.179 0.000 1.025 17 K CA 0.635 56.594 56.287 -0.546 0.000 1.086 17 K CB -0.565 31.701 32.500 -0.391 0.000 0.840 17 K HN 0.521 nan 8.250 nan 0.000 0.514 18 G N 0.270 109.003 108.800 -0.112 0.000 2.511 18 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.217 18 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.217 18 G C 0.171 174.964 174.900 -0.178 0.000 1.133 18 G CA 0.304 45.440 45.100 0.060 0.000 0.792 18 G HN 0.409 nan 8.290 nan 0.000 0.539 19 Q N -1.535 118.098 119.800 -0.279 0.000 2.511 19 Q HA 0.473 4.811 4.340 -0.004 0.000 0.289 19 Q C -2.400 173.464 176.000 -0.226 0.000 1.021 19 Q CA -1.683 53.853 55.803 -0.444 0.000 0.785 19 Q CB 1.676 29.977 28.738 -0.729 0.000 1.472 19 Q HN -0.069 nan 8.270 nan 0.000 0.411 20 P HA -0.137 nan 4.420 nan 0.000 0.217 20 P C -0.474 176.780 177.300 -0.076 0.000 1.151 20 P CA 0.893 63.931 63.100 -0.102 0.000 0.828 20 P CB 0.303 31.959 31.700 -0.074 0.000 0.788 21 R N 1.057 121.521 120.500 -0.060 0.000 2.404 21 R HA 0.341 4.678 4.340 -0.004 0.000 0.315 21 R C 0.983 177.261 176.300 -0.037 0.000 1.032 21 R CA -0.120 55.961 56.100 -0.032 0.000 0.992 21 R CB 0.085 30.383 30.300 -0.003 0.000 0.959 21 R HN 0.131 nan 8.270 nan 0.000 0.428 22 G N 0.557 109.336 108.800 -0.035 0.000 2.503 22 G HA2 0.420 4.378 3.960 -0.004 0.000 0.257 22 G HA3 0.420 4.378 3.960 -0.004 0.000 0.257 22 G C 0.760 175.649 174.900 -0.018 0.000 1.214 22 G CA 0.327 45.404 45.100 -0.038 0.000 0.839 22 G HN 0.687 nan 8.290 nan 0.000 0.559 23 G N -0.807 107.983 108.800 -0.016 0.000 3.134 23 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.195 23 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.195 23 G C 1.462 176.370 174.900 0.012 0.000 1.054 23 G CA 0.789 45.891 45.100 0.002 0.000 0.828 23 G HN 1.605 nan 8.290 nan 0.000 0.462 24 V N 1.226 121.147 119.914 0.012 0.000 2.568 24 V HA -0.084 4.034 4.120 -0.004 0.000 0.253 24 V C 2.570 178.688 176.094 0.040 0.000 1.072 24 V CA 2.605 64.923 62.300 0.030 0.000 1.084 24 V CB -0.666 31.180 31.823 0.040 0.000 0.676 24 V HN 0.644 nan 8.190 nan 0.000 0.469 25 E N 1.892 122.106 120.200 0.024 0.000 2.338 25 E HA -0.230 4.118 4.350 -0.004 0.000 0.197 25 E C 1.679 178.319 176.600 0.067 0.000 1.007 25 E CA 1.242 57.677 56.400 0.059 0.000 0.849 25 E CB -0.488 29.238 29.700 0.043 0.000 0.774 25 E HN 0.686 nan 8.360 nan 0.000 0.506 26 K N 0.767 121.194 120.400 0.046 0.000 2.458 26 K HA 0.127 4.445 4.320 -0.004 0.000 0.194 26 K C 1.719 178.347 176.600 0.045 0.000 1.024 26 K CA 0.353 56.666 56.287 0.043 0.000 1.108 26 K CB 0.235 32.753 32.500 0.030 0.000 0.846 26 K HN 0.246 nan 8.250 nan 0.000 0.518 27 G N 2.852 111.684 108.800 0.054 0.000 2.575 27 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.215 27 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.215 27 G C -1.065 173.866 174.900 0.051 0.000 1.262 27 G CA 0.449 45.580 45.100 0.052 0.000 0.807 27 G HN 0.146 nan 8.290 nan 0.000 0.567 28 P HA -0.112 nan 4.420 nan 0.000 0.217 28 P C 2.089 179.417 177.300 0.047 0.000 1.148 28 P CA 2.063 65.198 63.100 0.059 0.000 0.834 28 P CB -0.134 31.613 31.700 0.079 0.000 0.783 29 A N -0.298 122.550 122.820 0.047 0.000 1.933 29 A HA -0.094 4.224 4.320 -0.004 0.000 0.218 29 A C 2.292 179.893 177.584 0.029 0.000 1.175 29 A CA 2.048 54.107 52.037 0.037 0.000 0.628 29 A CB -1.493 17.529 19.000 0.037 0.000 0.814 29 A HN 0.218 nan 8.150 nan 0.000 0.444 30 A N -0.473 122.365 122.820 0.030 0.000 1.930 30 A HA 0.125 4.443 4.320 -0.004 0.000 0.215 30 A C 2.115 179.713 177.584 0.023 0.000 1.176 30 A CA 1.131 53.183 52.037 0.024 0.000 0.632 30 A CB -0.502 18.513 19.000 0.025 0.000 0.819 30 A HN 0.440 nan 8.150 nan 0.000 0.445 31 L N -0.853 120.385 121.223 0.025 0.000 2.083 31 L HA -0.196 4.142 4.340 -0.004 0.000 0.209 31 L C 2.870 179.752 176.870 0.020 0.000 1.083 31 L CA 1.404 56.257 54.840 0.022 0.000 0.752 31 L CB -0.436 41.637 42.059 0.023 0.000 0.899 31 L HN 0.361 nan 8.230 nan 0.000 0.433 32 R N -0.127 120.386 120.500 0.022 0.000 2.073 32 R HA -0.146 4.192 4.340 -0.004 0.000 0.229 32 R C 2.269 178.579 176.300 0.016 0.000 1.120 32 R CA 0.851 56.962 56.100 0.018 0.000 0.967 32 R CB -0.233 30.078 30.300 0.019 0.000 0.862 32 R HN 0.032 nan 8.270 nan 0.000 0.436 33 K N 1.381 121.791 120.400 0.016 0.000 2.211 33 K HA -0.092 4.226 4.320 -0.004 0.000 0.204 33 K C 1.356 177.963 176.600 0.013 0.000 1.047 33 K CA 1.575 57.871 56.287 0.014 0.000 0.935 33 K CB -0.152 32.357 32.500 0.015 0.000 0.728 33 K HN 0.176 nan 8.250 nan 0.000 0.452 34 A N -0.650 122.178 122.820 0.014 0.000 2.302 34 A HA 0.371 4.689 4.320 -0.004 0.000 0.219 34 A C 1.085 178.677 177.584 0.013 0.000 1.243 34 A CA 0.450 52.495 52.037 0.013 0.000 0.856 34 A CB -0.631 18.378 19.000 0.015 0.000 0.893 34 A HN 0.469 nan 8.150 nan 0.000 0.491 35 G N -0.891 107.916 108.800 0.013 0.000 2.160 35 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.244 35 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.244 35 G C 0.691 175.599 174.900 0.014 0.000 1.022 35 G CA 0.479 45.587 45.100 0.012 0.000 0.741 35 G HN 0.935 nan 8.290 nan 0.000 0.508 36 L N 0.135 121.367 121.223 0.015 0.000 2.042 36 L HA 0.003 4.341 4.340 -0.004 0.000 0.210 36 L C 2.713 179.591 176.870 0.013 0.000 1.076 36 L CA 2.874 57.725 54.840 0.019 0.000 0.749 36 L CB -0.710 41.361 42.059 0.021 0.000 0.893 36 L HN 0.321 nan 8.230 nan 0.000 0.432 37 V N -0.205 119.713 119.914 0.006 0.000 2.221 37 V HA -0.253 3.865 4.120 -0.004 0.000 0.242 37 V C 2.490 178.583 176.094 -0.002 0.000 1.041 37 V CA 1.729 64.027 62.300 -0.004 0.000 0.995 37 V CB -0.932 30.889 31.823 -0.004 0.000 0.635 37 V HN 0.366 nan 8.190 nan 0.000 0.448 38 E N 0.794 120.995 120.200 0.002 0.000 2.119 38 E HA -0.303 4.044 4.350 -0.004 0.000 0.221 38 E C 2.078 178.683 176.600 0.008 0.000 1.062 38 E CA 2.103 58.506 56.400 0.005 0.000 0.894 38 E CB -0.521 29.183 29.700 0.007 0.000 0.785 38 E HN 0.571 nan 8.360 nan 0.000 0.472 39 K N 0.120 120.528 120.400 0.013 0.000 2.044 39 K HA -0.150 4.168 4.320 -0.004 0.000 0.210 39 K C 2.346 178.961 176.600 0.024 0.000 1.049 39 K CA 1.371 57.669 56.287 0.019 0.000 0.927 39 K CB -0.435 32.079 32.500 0.023 0.000 0.713 39 K HN 0.072 nan 8.250 nan 0.000 0.443 40 L N 1.400 122.636 121.223 0.021 0.000 2.013 40 L HA -0.283 4.055 4.340 -0.004 0.000 0.212 40 L C 2.363 179.241 176.870 0.014 0.000 1.073 40 L CA 1.596 56.447 54.840 0.018 0.000 0.753 40 L CB -0.332 41.707 42.059 -0.032 0.000 0.890 40 L HN 0.193 nan 8.230 nan 0.000 0.432 41 K N -0.137 120.264 120.400 0.002 0.000 2.127 41 K HA -0.246 4.072 4.320 -0.004 0.000 0.208 41 K C 1.737 178.345 176.600 0.014 0.000 1.047 41 K CA 1.700 57.990 56.287 0.005 0.000 0.927 41 K CB -0.215 32.285 32.500 -0.000 0.000 0.716 41 K HN 0.401 nan 8.250 nan 0.000 0.450 42 E N 0.671 120.881 120.200 0.016 0.000 2.510 42 E HA -0.093 4.255 4.350 -0.004 0.000 0.202 42 E C 0.731 177.339 176.600 0.013 0.000 1.072 42 E CA 0.718 57.126 56.400 0.015 0.000 0.883 42 E CB -0.113 29.597 29.700 0.017 0.000 0.818 42 E HN 0.407 nan 8.360 nan 0.000 0.548 43 T N -1.637 112.932 114.554 0.024 0.000 2.884 43 T HA 0.118 4.465 4.350 -0.004 0.000 0.277 43 T C 0.769 175.452 174.700 -0.029 0.000 0.976 43 T CA -0.852 61.256 62.100 0.013 0.000 0.956 43 T CB 1.286 70.206 68.868 0.087 0.000 1.113 43 T HN 0.098 nan 8.240 nan 0.000 0.554 44 E N -0.255 119.866 120.200 -0.131 0.000 2.357 44 E HA 0.105 4.453 4.350 -0.004 0.000 0.194 44 E C -1.006 175.414 176.600 -0.301 0.000 1.177 44 E CA -0.204 56.066 56.400 -0.216 0.000 0.998 44 E CB -0.641 28.893 29.700 -0.278 0.000 1.106 44 E HN 0.545 nan 8.360 nan 0.000 0.470 45 Y N 0.320 120.609 120.300 -0.019 0.000 2.485 45 Y HA 0.309 4.857 4.550 -0.003 0.000 0.345 45 Y C 0.263 176.121 175.900 -0.071 0.000 0.998 45 Y CA -1.737 56.331 58.100 -0.053 0.000 1.059 45 Y CB 1.376 39.763 38.460 -0.121 0.000 1.234 45 Y HN -0.019 nan 8.280 nan 0.000 0.461 46 N N 1.538 120.318 118.700 0.132 0.000 2.430 46 N HA 0.318 5.056 4.740 -0.004 0.000 0.265 46 N C -1.225 174.277 175.510 -0.013 0.000 1.100 46 N CA 0.032 53.106 53.050 0.040 0.000 0.961 46 N CB 1.393 39.900 38.487 0.032 0.000 1.075 46 N HN 0.259 nan 8.380 nan 0.000 0.478 47 V N 3.156 123.053 119.914 -0.028 0.000 2.513 47 V HA 0.500 4.618 4.120 -0.004 0.000 0.299 47 V C 0.413 176.483 176.094 -0.041 0.000 1.035 47 V CA -0.735 61.528 62.300 -0.062 0.000 0.889 47 V CB 2.047 33.833 31.823 -0.062 0.000 0.988 47 V HN 0.531 nan 8.190 nan 0.000 0.440 48 R N 2.438 122.912 120.500 -0.044 0.000 2.510 48 R HA 0.266 4.604 4.340 -0.004 0.000 0.294 48 R C -1.716 174.581 176.300 -0.005 0.000 1.056 48 R CA -0.511 55.577 56.100 -0.020 0.000 0.918 48 R CB 1.732 32.025 30.300 -0.011 0.000 1.187 48 R HN 0.800 nan 8.270 nan 0.000 0.437 49 D N 2.642 123.042 120.400 -0.001 0.000 2.352 49 D HA 0.016 4.653 4.640 -0.004 0.000 0.245 49 D C 0.869 177.192 176.300 0.038 0.000 1.224 49 D CA 0.097 54.108 54.000 0.018 0.000 0.879 49 D CB 0.626 41.429 40.800 0.005 0.000 1.057 49 D HN 0.545 nan 8.370 nan 0.000 0.491 50 H N 3.794 122.845 119.070 -0.032 0.000 2.547 50 H HA 0.099 4.653 4.556 -0.004 0.000 0.272 50 H C 0.822 176.129 175.328 -0.035 0.000 0.989 50 H CA 1.249 57.277 56.048 -0.033 0.000 1.214 50 H CB 0.217 29.958 29.762 -0.034 0.000 1.389 50 H HN 0.659 nan 8.280 nan 0.000 0.577 51 G N 0.896 109.752 108.800 0.094 0.000 2.728 51 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.294 51 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.294 51 G C -1.345 173.617 174.900 0.103 0.000 1.342 51 G CA -0.164 44.967 45.100 0.052 0.000 0.866 51 G HN 0.386 nan 8.290 nan 0.000 0.534 52 D N 0.682 121.111 120.400 0.049 0.000 2.280 52 D HA 0.491 5.129 4.640 -0.004 0.000 0.243 52 D C 1.218 177.498 176.300 -0.034 0.000 1.129 52 D CA -0.236 53.787 54.000 0.037 0.000 0.848 52 D CB 1.121 41.947 40.800 0.043 0.000 1.107 52 D HN 0.541 nan 8.370 nan 0.000 0.471 53 L N 1.144 122.304 121.223 -0.105 0.000 2.506 53 L HA 0.211 4.549 4.340 -0.004 0.000 0.281 53 L C 0.755 177.304 176.870 -0.536 0.000 1.228 53 L CA -0.118 54.521 54.840 -0.336 0.000 0.850 53 L CB 0.245 41.982 42.059 -0.537 0.000 1.110 53 L HN 0.338 nan 8.230 nan 0.000 0.496 54 A N 3.512 126.030 122.820 -0.503 0.000 2.258 54 A HA 0.662 4.980 4.320 -0.004 0.000 0.316 54 A C -0.878 176.433 177.584 -0.455 0.000 1.279 54 A CA -0.434 51.386 52.037 -0.362 0.000 0.876 54 A CB 0.152 19.056 19.000 -0.159 0.000 1.170 54 A HN 0.436 nan 8.150 nan 0.000 0.520 55 F N 2.092 122.068 119.950 0.042 0.000 2.404 55 F HA 0.445 4.970 4.527 -0.004 0.000 0.339 55 F C 0.654 176.481 175.800 0.045 0.000 1.105 55 F CA -0.696 57.326 58.000 0.036 0.000 1.087 55 F CB 1.855 40.914 39.000 0.099 0.000 1.143 55 F HN 0.433 nan 8.300 nan 0.000 0.491 56 V N 0.065 120.089 119.914 0.184 0.000 2.383 56 V HA 0.357 4.475 4.120 -0.004 0.000 0.275 56 V C -0.126 176.047 176.094 0.132 0.000 1.036 56 V CA -0.866 61.502 62.300 0.115 0.000 0.889 56 V CB 0.966 32.821 31.823 0.053 0.000 0.985 56 V HN 0.592 nan 8.190 nan 0.000 0.459 57 D N 3.848 124.323 120.400 0.124 0.000 2.382 57 D HA 0.155 4.793 4.640 -0.004 0.000 0.259 57 D C 0.070 176.418 176.300 0.080 0.000 1.224 57 D CA 0.266 54.335 54.000 0.115 0.000 0.894 57 D CB 1.788 42.645 40.800 0.095 0.000 1.127 57 D HN 0.544 nan 8.370 nan 0.000 0.487 58 V N 7.279 127.241 119.914 0.080 0.000 2.425 58 V HA 0.060 4.178 4.120 -0.004 0.000 0.276 58 V C -1.506 174.622 176.094 0.057 0.000 1.017 58 V CA -0.943 61.392 62.300 0.059 0.000 1.062 58 V CB 0.396 32.253 31.823 0.057 0.000 0.997 58 V HN 0.433 nan 8.190 nan 0.000 0.476 59 P HA 0.163 nan 4.420 nan 0.000 0.275 59 P C 0.116 177.442 177.300 0.044 0.000 1.227 59 P CA -0.216 62.910 63.100 0.042 0.000 0.781 59 P CB 0.423 32.144 31.700 0.035 0.000 0.906 60 N N 0.300 119.026 118.700 0.044 0.000 2.758 60 N HA -0.191 4.547 4.740 -0.004 0.000 0.248 60 N C -0.681 174.864 175.510 0.058 0.000 1.076 60 N CA 0.639 53.717 53.050 0.046 0.000 0.696 60 N CB -1.794 36.718 38.487 0.041 0.000 0.979 60 N HN 0.462 nan 8.380 nan 0.000 0.550 61 D N 0.155 120.594 120.400 0.064 0.000 2.508 61 D HA 0.183 4.821 4.640 -0.004 0.000 0.224 61 D C -0.501 175.853 176.300 0.091 0.000 1.171 61 D CA 0.044 54.093 54.000 0.082 0.000 1.006 61 D CB -0.079 40.773 40.800 0.087 0.000 1.073 61 D HN 0.274 nan 8.370 nan 0.000 0.513 62 S N 4.032 119.789 115.700 0.095 0.000 2.572 62 S HA 0.207 4.675 4.470 -0.004 0.000 0.279 62 S C -2.131 172.551 174.600 0.137 0.000 1.341 62 S CA -1.058 57.202 58.200 0.101 0.000 1.043 62 S CB 0.827 64.085 63.200 0.097 0.000 0.887 62 S HN 0.441 nan 8.310 nan 0.000 0.516 63 P HA 0.094 nan 4.420 nan 0.000 0.275 63 P C -0.555 176.857 177.300 0.186 0.000 1.276 63 P CA -0.338 62.850 63.100 0.147 0.000 0.782 63 P CB -0.057 31.698 31.700 0.091 0.000 0.851 64 F N 5.643 125.646 119.950 0.088 0.000 2.636 64 F HA -0.038 4.487 4.527 -0.004 0.000 0.338 64 F C 1.348 177.190 175.800 0.069 0.000 1.305 64 F CA 0.859 58.911 58.000 0.087 0.000 1.138 64 F CB -0.650 38.422 39.000 0.120 0.000 1.579 64 F HN 0.547 nan 8.300 nan 0.000 0.679 65 Q N 1.385 121.072 119.800 -0.188 0.000 1.598 65 Q HA -0.353 3.984 4.340 -0.004 0.000 0.295 65 Q C 1.198 177.157 176.000 -0.068 0.000 1.394 65 Q CA 1.967 57.642 55.803 -0.214 0.000 0.945 65 Q CB -1.547 26.960 28.738 -0.386 0.000 2.310 65 Q HN 0.573 nan 8.270 nan 0.000 0.564 66 I N 0.679 121.225 120.570 -0.041 0.000 3.172 66 I HA 0.048 4.216 4.170 -0.004 0.000 0.278 66 I C 0.722 176.878 176.117 0.066 0.000 1.174 66 I CA 0.192 61.498 61.300 0.011 0.000 1.445 66 I CB 0.614 38.616 38.000 0.003 0.000 1.175 66 I HN 0.101 nan 8.210 nan 0.000 0.447 67 V N 3.923 123.911 119.914 0.124 0.000 2.583 67 V HA -0.134 3.984 4.120 -0.004 0.000 0.302 67 V C 0.245 176.451 176.094 0.185 0.000 1.033 67 V CA 0.757 63.170 62.300 0.189 0.000 1.194 67 V CB -0.719 31.301 31.823 0.329 0.000 0.879 67 V HN 0.274 nan 8.190 nan 0.000 0.482 68 K N 4.386 124.868 120.400 0.137 0.000 2.118 68 K HA 0.405 4.723 4.320 -0.004 0.000 0.254 68 K C 0.600 177.286 176.600 0.144 0.000 0.961 68 K CA -0.834 55.524 56.287 0.118 0.000 0.876 68 K CB 0.587 33.124 32.500 0.061 0.000 1.077 68 K HN 0.635 nan 8.250 nan 0.000 0.440 69 N N 1.208 119.990 118.700 0.136 0.000 2.708 69 N HA -0.151 4.587 4.740 -0.004 0.000 0.251 69 N C -1.814 173.828 175.510 0.220 0.000 1.017 69 N CA 0.577 53.718 53.050 0.151 0.000 0.742 69 N CB -1.029 37.529 38.487 0.117 0.000 0.943 69 N HN 0.582 nan 8.380 nan 0.000 0.539 70 P HA -0.194 nan 4.420 nan 0.000 0.215 70 P C 1.215 178.693 177.300 0.297 0.000 1.153 70 P CA 1.413 64.753 63.100 0.400 0.000 0.853 70 P CB 0.135 32.048 31.700 0.356 0.000 0.788 71 R N -0.257 120.340 120.500 0.162 0.000 2.115 71 R HA 0.036 4.374 4.340 -0.004 0.000 0.226 71 R C 2.714 179.026 176.300 0.021 0.000 1.100 71 R CA 1.267 57.403 56.100 0.059 0.000 0.980 71 R CB -0.749 29.591 30.300 0.066 0.000 0.875 71 R HN 0.186 nan 8.270 nan 0.000 0.445 72 S N 0.343 116.099 115.700 0.093 0.000 2.383 72 S HA -0.056 4.412 4.470 -0.004 0.000 0.227 72 S C 2.016 176.655 174.600 0.066 0.000 1.026 72 S CA 0.920 59.195 58.200 0.125 0.000 0.981 72 S CB 0.069 63.401 63.200 0.220 0.000 0.818 72 S HN 0.064 nan 8.310 nan 0.000 0.472 73 V N 1.257 121.241 119.914 0.116 0.000 2.488 73 V HA -0.007 4.111 4.120 -0.004 0.000 0.246 73 V C 2.509 178.412 176.094 -0.318 0.000 1.046 73 V CA 1.657 63.954 62.300 -0.005 0.000 1.053 73 V CB -1.132 30.892 31.823 0.335 0.000 0.679 73 V HN 0.561 nan 8.190 nan 0.000 0.458 74 G N -0.147 108.304 108.800 -0.582 0.000 2.422 74 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.218 74 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.218 74 G C 1.596 176.265 174.900 -0.386 0.000 1.140 74 G CA 0.982 45.476 45.100 -1.011 0.000 0.775 74 G HN 0.446 nan 8.290 nan 0.000 0.545 75 K N 1.103 121.319 120.400 -0.307 0.000 2.116 75 K HA 0.311 4.629 4.320 -0.004 0.000 0.203 75 K C 2.599 179.034 176.600 -0.276 0.000 1.052 75 K CA 1.256 57.384 56.287 -0.264 0.000 0.952 75 K CB -0.553 31.867 32.500 -0.134 0.000 0.729 75 K HN 0.119 nan 8.250 nan 0.000 0.446 76 A N 1.147 123.747 122.820 -0.368 0.000 1.877 76 A HA -0.146 4.172 4.320 -0.004 0.000 0.216 76 A C 1.976 179.350 177.584 -0.349 0.000 1.186 76 A CA 1.744 53.470 52.037 -0.518 0.000 0.620 76 A CB -0.703 17.301 19.000 -1.660 0.000 0.822 76 A HN 0.395 nan 8.150 nan 0.000 0.443 77 N N -0.507 117.982 118.700 -0.353 0.000 2.244 77 N HA -0.155 4.583 4.740 -0.004 0.000 0.183 77 N C 1.775 177.080 175.510 -0.342 0.000 1.016 77 N CA 1.408 54.388 53.050 -0.117 0.000 0.866 77 N CB -0.231 38.366 38.487 0.184 0.000 0.980 77 N HN 0.780 nan 8.380 nan 0.000 0.430 78 E N 1.227 120.935 120.200 -0.821 0.000 2.051 78 E HA -0.227 4.121 4.350 -0.004 0.000 0.192 78 E C 1.961 178.114 176.600 -0.745 0.000 0.991 78 E CA 1.068 56.495 56.400 -1.622 0.000 0.799 78 E CB -0.003 28.759 29.700 -1.562 0.000 0.748 78 E HN 0.310 nan 8.360 nan 0.000 0.449 79 Q N 0.108 119.663 119.800 -0.408 0.000 2.030 79 Q HA -0.224 4.114 4.340 -0.004 0.000 0.204 79 Q C 2.378 178.290 176.000 -0.147 0.000 0.986 79 Q CA 1.791 57.468 55.803 -0.211 0.000 0.843 79 Q CB -0.195 28.496 28.738 -0.079 0.000 0.904 79 Q HN 0.366 nan 8.270 nan 0.000 0.420 80 L N 0.661 121.844 121.223 -0.065 0.000 1.976 80 L HA -0.122 4.215 4.340 -0.004 0.000 0.209 80 L C 2.293 179.139 176.870 -0.040 0.000 1.071 80 L CA 2.424 57.255 54.840 -0.014 0.000 0.746 80 L CB -1.146 40.959 42.059 0.077 0.000 0.890 80 L HN 0.266 nan 8.230 nan 0.000 0.432 81 A N -0.283 122.514 122.820 -0.038 0.000 1.940 81 A HA -0.289 4.028 4.320 -0.004 0.000 0.221 81 A C 2.465 180.046 177.584 -0.005 0.000 1.190 81 A CA 2.597 54.657 52.037 0.039 0.000 0.647 81 A CB -1.407 17.680 19.000 0.145 0.000 0.821 81 A HN 0.695 nan 8.150 nan 0.000 0.457 82 A N -0.786 121.985 122.820 -0.082 0.000 1.877 82 A HA -0.012 4.306 4.320 -0.004 0.000 0.216 82 A C 2.251 179.802 177.584 -0.055 0.000 1.186 82 A CA 1.940 53.936 52.037 -0.069 0.000 0.620 82 A CB -1.015 17.920 19.000 -0.108 0.000 0.822 82 A HN 0.513 nan 8.150 nan 0.000 0.443 83 V N -0.278 119.587 119.914 -0.082 0.000 2.343 83 V HA -0.216 3.902 4.120 -0.004 0.000 0.247 83 V C 2.549 178.577 176.094 -0.110 0.000 1.051 83 V CA 1.916 64.145 62.300 -0.118 0.000 1.036 83 V CB -0.879 30.815 31.823 -0.214 0.000 0.654 83 V HN 0.364 nan 8.190 nan 0.000 0.451 84 V N 0.505 120.378 119.914 -0.069 0.000 2.343 84 V HA -0.235 3.883 4.120 -0.004 0.000 0.247 84 V C 2.743 178.826 176.094 -0.017 0.000 1.051 84 V CA 1.918 64.195 62.300 -0.039 0.000 1.036 84 V CB -1.209 30.626 31.823 0.020 0.000 0.654 84 V HN 0.548 nan 8.190 nan 0.000 0.451 85 A N -0.039 122.784 122.820 0.004 0.000 1.902 85 A HA -0.265 4.052 4.320 -0.004 0.000 0.217 85 A C 2.193 179.769 177.584 -0.013 0.000 1.181 85 A CA 2.101 54.145 52.037 0.011 0.000 0.623 85 A CB -0.501 18.513 19.000 0.023 0.000 0.818 85 A HN 0.544 nan 8.150 nan 0.000 0.443 86 E N 0.047 120.235 120.200 -0.020 0.000 2.038 86 E HA -0.169 4.179 4.350 -0.004 0.000 0.195 86 E C 2.232 178.822 176.600 -0.017 0.000 1.000 86 E CA 2.442 58.833 56.400 -0.016 0.000 0.803 86 E CB -0.558 29.135 29.700 -0.012 0.000 0.750 86 E HN 0.683 nan 8.360 nan 0.000 0.448 87 T N -1.687 112.849 114.554 -0.030 0.000 2.951 87 T HA -0.083 4.265 4.350 -0.004 0.000 0.268 87 T C 1.755 176.438 174.700 -0.030 0.000 1.073 87 T CA 0.769 62.853 62.100 -0.026 0.000 1.134 87 T CB -0.125 68.717 68.868 -0.043 0.000 0.884 87 T HN 0.016 nan 8.240 nan 0.000 0.479 88 Q N 1.229 121.005 119.800 -0.040 0.000 2.079 88 Q HA -0.038 4.300 4.340 -0.004 0.000 0.200 88 Q C 2.379 178.342 176.000 -0.062 0.000 0.974 88 Q CA 1.355 57.126 55.803 -0.052 0.000 0.840 88 Q CB -0.410 28.298 28.738 -0.050 0.000 0.898 88 Q HN 0.664 nan 8.270 nan 0.000 0.430 89 K N 1.001 121.372 120.400 -0.048 0.000 2.020 89 K HA -0.161 4.157 4.320 -0.004 0.000 0.212 89 K C 1.141 177.734 176.600 -0.012 0.000 1.050 89 K CA 1.467 57.733 56.287 -0.035 0.000 0.929 89 K CB -0.082 32.407 32.500 -0.018 0.000 0.714 89 K HN 0.165 nan 8.250 nan 0.000 0.443 90 N N 0.279 118.976 118.700 -0.004 0.000 2.626 90 N HA -0.039 4.699 4.740 -0.004 0.000 0.193 90 N C 0.694 176.214 175.510 0.016 0.000 1.213 90 N CA 1.159 54.214 53.050 0.007 0.000 0.914 90 N CB 0.204 38.695 38.487 0.007 0.000 0.994 90 N HN 0.554 nan 8.380 nan 0.000 0.447 91 G N 0.935 109.747 108.800 0.021 0.000 2.160 91 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.244 91 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.244 91 G C 0.243 175.169 174.900 0.045 0.000 1.022 91 G CA 0.723 45.852 45.100 0.048 0.000 0.741 91 G HN 0.551 nan 8.290 nan 0.000 0.508 92 T N -1.938 112.628 114.554 0.020 0.000 2.950 92 T HA 0.771 5.118 4.350 -0.004 0.000 0.288 92 T C 0.321 175.012 174.700 -0.015 0.000 1.035 92 T CA -1.070 61.029 62.100 -0.002 0.000 1.028 92 T CB 2.196 71.051 68.868 -0.021 0.000 1.109 92 T HN 0.514 nan 8.240 nan 0.000 0.514 93 I N 2.858 123.395 120.570 -0.054 0.000 2.342 93 I HA 0.281 4.449 4.170 -0.004 0.000 0.291 93 I C 0.699 176.766 176.117 -0.083 0.000 1.010 93 I CA -0.697 60.568 61.300 -0.058 0.000 1.308 93 I CB 1.435 39.393 38.000 -0.069 0.000 1.400 93 I HN 0.831 nan 8.210 nan 0.000 0.488 94 S N 6.058 121.709 115.700 -0.082 0.000 2.489 94 S HA 0.556 5.024 4.470 -0.004 0.000 0.277 94 S C -0.467 174.116 174.600 -0.028 0.000 1.230 94 S CA -0.733 57.425 58.200 -0.071 0.000 1.053 94 S CB 1.416 64.566 63.200 -0.084 0.000 0.955 94 S HN 0.333 nan 8.310 nan 0.000 0.488 95 V N 4.113 124.019 119.914 -0.014 0.000 2.350 95 V HA 0.329 4.447 4.120 -0.004 0.000 0.285 95 V C -0.428 175.681 176.094 0.025 0.000 1.014 95 V CA -0.769 61.551 62.300 0.034 0.000 0.831 95 V CB 1.460 33.321 31.823 0.064 0.000 1.000 95 V HN 0.852 nan 8.190 nan 0.000 0.433 96 V N 6.796 126.734 119.914 0.039 0.000 2.334 96 V HA 0.406 4.523 4.120 -0.004 0.000 0.267 96 V C 0.169 176.296 176.094 0.055 0.000 1.040 96 V CA -0.354 61.978 62.300 0.054 0.000 0.866 96 V CB 0.968 32.844 31.823 0.088 0.000 1.019 96 V HN 0.612 nan 8.190 nan 0.000 0.468 97 L N 4.383 125.640 121.223 0.057 0.000 2.399 97 L HA 0.944 5.282 4.340 -0.004 0.000 0.266 97 L C 0.852 177.770 176.870 0.081 0.000 1.114 97 L CA 0.028 54.900 54.840 0.054 0.000 0.804 97 L CB 1.315 43.405 42.059 0.051 0.000 1.146 97 L HN 0.787 nan 8.230 nan 0.000 0.451 98 G N 0.042 108.890 108.800 0.079 0.000 2.489 98 G HA2 0.490 4.448 3.960 -0.004 0.000 0.305 98 G HA3 0.490 4.448 3.960 -0.004 0.000 0.305 98 G C -0.612 174.352 174.900 0.107 0.000 1.311 98 G CA -0.029 45.139 45.100 0.114 0.000 0.813 98 G HN 0.789 nan 8.290 nan 0.000 0.480 99 G N -0.733 108.152 108.800 0.142 0.000 2.975 99 G HA2 0.471 4.429 3.960 -0.004 0.000 0.159 99 G HA3 0.471 4.429 3.960 -0.004 0.000 0.159 99 G C 0.294 175.275 174.900 0.135 0.000 1.525 99 G CA 0.721 45.893 45.100 0.121 0.000 1.075 99 G HN 1.055 nan 8.290 nan 0.000 0.574 100 D N -2.265 118.231 120.400 0.161 0.000 2.319 100 D HA -0.058 4.580 4.640 -0.004 0.000 0.235 100 D C 0.828 177.292 176.300 0.273 0.000 1.304 100 D CA 0.300 54.438 54.000 0.230 0.000 0.894 100 D CB 0.198 41.160 40.800 0.270 0.000 1.183 100 D HN 0.514 nan 8.370 nan 0.000 0.472 101 H N -1.765 117.415 119.070 0.184 0.000 2.539 101 H HA 0.016 4.571 4.556 -0.003 0.000 0.267 101 H C 1.613 177.071 175.328 0.216 0.000 0.982 101 H CA 0.315 56.455 56.048 0.154 0.000 1.146 101 H CB 0.374 30.201 29.762 0.108 0.000 1.382 101 H HN 0.473 nan 8.280 nan 0.000 0.577 102 S N -0.041 115.869 115.700 0.350 0.000 2.447 102 S HA -0.122 4.346 4.470 -0.004 0.000 0.233 102 S C 1.856 176.582 174.600 0.210 0.000 1.006 102 S CA 0.448 58.797 58.200 0.248 0.000 0.957 102 S CB -0.103 63.253 63.200 0.260 0.000 0.773 102 S HN 0.307 nan 8.310 nan 0.000 0.507 103 M N 1.578 121.314 119.600 0.228 0.000 2.632 103 M HA 0.240 4.718 4.480 -0.004 0.000 0.256 103 M C 2.259 178.685 176.300 0.210 0.000 1.080 103 M CA 0.630 56.023 55.300 0.155 0.000 1.084 103 M CB -1.829 30.853 32.600 0.136 0.000 1.439 103 M HN 0.583 nan 8.290 nan 0.000 0.509 104 A N 0.415 123.405 122.820 0.284 0.000 2.015 104 A HA -0.089 4.229 4.320 -0.004 0.000 0.219 104 A C 2.253 179.992 177.584 0.258 0.000 1.163 104 A CA 0.920 53.149 52.037 0.321 0.000 0.646 104 A CB -0.603 18.644 19.000 0.412 0.000 0.806 104 A HN 0.431 nan 8.150 nan 0.000 0.448 105 I N -0.396 120.303 120.570 0.215 0.000 2.163 105 I HA -0.263 3.905 4.170 -0.004 0.000 0.243 105 I C 2.678 178.949 176.117 0.258 0.000 1.085 105 I CA 1.443 62.857 61.300 0.191 0.000 1.347 105 I CB -0.560 37.529 38.000 0.147 0.000 1.044 105 I HN 0.425 nan 8.210 nan 0.000 0.408 106 G N -0.786 108.188 108.800 0.291 0.000 2.394 106 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.215 106 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.215 106 G C 1.750 176.785 174.900 0.225 0.000 1.165 106 G CA 0.890 46.186 45.100 0.327 0.000 0.784 106 G HN 0.392 nan 8.290 nan 0.000 0.535 107 S N 0.480 116.296 115.700 0.192 0.000 2.353 107 S HA -0.092 4.376 4.470 -0.004 0.000 0.222 107 S C 2.419 177.096 174.600 0.128 0.000 1.035 107 S CA 1.285 59.595 58.200 0.182 0.000 1.025 107 S CB -0.343 63.007 63.200 0.250 0.000 0.902 107 S HN 0.336 nan 8.310 nan 0.000 0.440 108 I N 1.149 121.742 120.570 0.038 0.000 2.454 108 I HA -0.117 4.051 4.170 -0.004 0.000 0.254 108 I C 2.535 178.671 176.117 0.031 0.000 1.156 108 I CA 0.892 62.114 61.300 -0.130 0.000 1.433 108 I CB -0.476 37.467 38.000 -0.096 0.000 1.082 108 I HN 0.307 nan 8.210 nan 0.000 0.432 109 S N 0.997 116.769 115.700 0.121 0.000 2.338 109 S HA -0.085 4.382 4.470 -0.004 0.000 0.218 109 S C 2.220 176.920 174.600 0.166 0.000 1.032 109 S CA 1.384 59.677 58.200 0.155 0.000 0.999 109 S CB -0.824 62.532 63.200 0.260 0.000 0.905 109 S HN 0.592 nan 8.310 nan 0.000 0.439 110 G N 0.718 109.629 108.800 0.185 0.000 2.469 110 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.220 110 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.220 110 G C 1.169 176.162 174.900 0.155 0.000 1.136 110 G CA 1.336 46.522 45.100 0.142 0.000 0.759 110 G HN 0.664 nan 8.290 nan 0.000 0.562 111 H N 0.531 119.627 119.070 0.044 0.000 2.299 111 H HA 0.023 4.577 4.556 -0.004 0.000 0.302 111 H C 2.923 178.277 175.328 0.044 0.000 1.078 111 H CA 0.939 57.014 56.048 0.045 0.000 1.323 111 H CB 0.038 29.840 29.762 0.066 0.000 1.381 111 H HN 0.338 nan 8.280 nan 0.000 0.498 112 A N 1.379 124.229 122.820 0.050 0.000 1.958 112 A HA -0.260 4.057 4.320 -0.004 0.000 0.221 112 A C 2.405 180.004 177.584 0.026 0.000 1.178 112 A CA 1.781 53.808 52.037 -0.016 0.000 0.642 112 A CB -0.593 18.407 19.000 -0.001 0.000 0.816 112 A HN 0.489 nan 8.150 nan 0.000 0.453 113 R N -0.883 119.648 120.500 0.052 0.000 2.103 113 R HA -0.139 4.199 4.340 -0.004 0.000 0.234 113 R C 2.016 178.328 176.300 0.020 0.000 1.132 113 R CA 1.825 57.951 56.100 0.044 0.000 0.925 113 R CB -0.860 29.473 30.300 0.056 0.000 0.842 113 R HN 0.375 nan 8.270 nan 0.000 0.430 114 V N 0.214 120.118 119.914 -0.016 0.000 2.490 114 V HA -0.159 3.959 4.120 -0.004 0.000 0.250 114 V C 0.425 176.432 176.094 -0.145 0.000 1.061 114 V CA 1.393 63.620 62.300 -0.123 0.000 1.064 114 V CB -0.540 31.144 31.823 -0.231 0.000 0.670 114 V HN 0.340 nan 8.190 nan 0.000 0.461 115 H N -0.141 118.952 119.070 0.038 0.000 2.716 115 H HA 0.272 4.826 4.556 -0.004 0.000 0.260 115 H C -1.979 173.308 175.328 -0.068 0.000 1.280 115 H CA -2.361 53.676 56.048 -0.018 0.000 1.506 115 H CB 1.090 30.827 29.762 -0.043 0.000 1.514 115 H HN 0.188 nan 8.280 nan 0.000 0.502 116 P HA -0.048 nan 4.420 nan 0.000 0.242 116 P C 0.467 177.771 177.300 0.008 0.000 1.197 116 P CA 0.691 63.808 63.100 0.028 0.000 0.765 116 P CB 0.494 32.213 31.700 0.030 0.000 0.936 117 D N -0.525 119.879 120.400 0.007 0.000 2.402 117 D HA 0.042 4.680 4.640 -0.004 0.000 0.216 117 D C 0.846 177.128 176.300 -0.030 0.000 1.128 117 D CA -0.334 53.657 54.000 -0.015 0.000 0.833 117 D CB -0.574 40.214 40.800 -0.020 0.000 0.971 117 D HN 0.097 nan 8.370 nan 0.000 0.503 118 L N 1.004 122.199 121.223 -0.047 0.000 2.473 118 L HA 0.377 4.714 4.340 -0.004 0.000 0.268 118 L C 0.321 177.191 176.870 0.001 0.000 1.215 118 L CA -1.470 53.340 54.840 -0.049 0.000 0.823 118 L CB 0.154 42.111 42.059 -0.170 0.000 1.099 118 L HN 0.187 nan 8.230 nan 0.000 0.483 119 C N -0.207 119.127 119.300 0.056 0.000 2.595 119 C HA 0.936 5.394 4.460 -0.004 0.000 0.338 119 C C -0.047 175.038 174.990 0.159 0.000 1.219 119 C CA -0.964 58.109 59.018 0.092 0.000 1.811 119 C CB 1.140 28.944 27.740 0.106 0.000 2.313 119 C HN 0.772 nan 8.230 nan 0.000 0.499 120 V N 2.213 122.226 119.914 0.164 0.000 2.487 120 V HA 0.444 4.562 4.120 -0.004 0.000 0.298 120 V C -0.227 175.995 176.094 0.214 0.000 1.028 120 V CA -0.239 62.203 62.300 0.237 0.000 0.860 120 V CB 1.461 33.436 31.823 0.253 0.000 0.991 120 V HN 0.819 nan 8.190 nan 0.000 0.427 121 I N 4.753 125.465 120.570 0.237 0.000 2.312 121 I HA 0.282 4.450 4.170 -0.004 0.000 0.290 121 I C -0.657 175.607 176.117 0.245 0.000 1.008 121 I CA -0.195 61.223 61.300 0.197 0.000 1.226 121 I CB 0.990 39.084 38.000 0.156 0.000 1.371 121 I HN 0.651 nan 8.210 nan 0.000 0.468 122 W N 8.405 129.712 121.300 0.011 0.000 2.322 122 W HA 0.409 5.068 4.660 -0.003 0.000 0.321 122 W C -1.325 175.243 176.519 0.082 0.000 0.991 122 W CA -0.585 56.793 57.345 0.054 0.000 1.448 122 W CB 1.349 30.784 29.460 -0.042 0.000 1.239 122 W HN 0.093 nan 8.180 nan 0.000 0.399 123 V N 6.881 126.736 119.914 -0.099 0.000 2.372 123 V HA 0.147 4.265 4.120 -0.004 0.000 0.261 123 V C 0.067 175.953 176.094 -0.346 0.000 1.055 123 V CA 0.560 62.682 62.300 -0.297 0.000 0.930 123 V CB 0.626 31.949 31.823 -0.833 0.000 1.031 123 V HN 0.428 nan 8.190 nan 0.000 0.479 124 D N 3.446 123.846 120.400 0.000 0.000 2.622 124 D HA 0.535 5.173 4.640 -0.004 0.000 0.255 124 D C 0.402 176.734 176.300 0.053 0.000 1.246 124 D CA 0.003 54.050 54.000 0.078 0.000 0.795 124 D CB 2.571 43.624 40.800 0.422 0.000 1.369 124 D HN 0.327 nan 8.370 nan 0.000 0.425 125 A N 0.846 123.630 122.820 -0.060 0.000 2.081 125 A HA 0.157 4.474 4.320 -0.004 0.000 0.214 125 A C 0.277 177.600 177.584 -0.435 0.000 1.158 125 A CA 0.907 52.779 52.037 -0.276 0.000 0.724 125 A CB -0.306 18.442 19.000 -0.420 0.000 0.826 125 A HN 0.560 nan 8.150 nan 0.000 0.463 126 H N -2.097 117.009 119.070 0.060 0.000 2.616 126 H HA 0.431 4.985 4.556 -0.004 0.000 0.353 126 H C 1.322 176.626 175.328 -0.041 0.000 1.170 126 H CA 0.111 56.161 56.048 0.004 0.000 1.212 126 H CB 1.317 31.098 29.762 0.032 0.000 1.653 126 H HN 0.126 nan 8.280 nan 0.000 0.537 127 T N -2.437 112.051 114.554 -0.110 0.000 2.937 127 T HA -0.036 4.312 4.350 -0.004 0.000 0.260 127 T C 0.069 174.678 174.700 -0.152 0.000 1.051 127 T CA 0.505 62.349 62.100 -0.428 0.000 1.141 127 T CB -0.119 68.422 68.868 -0.546 0.000 0.879 127 T HN 0.704 nan 8.240 nan 0.000 0.459 128 D N 0.315 120.692 120.400 -0.039 0.000 2.716 128 D HA -0.130 4.508 4.640 -0.004 0.000 0.239 128 D C -0.100 176.125 176.300 -0.126 0.000 1.125 128 D CA 0.343 54.321 54.000 -0.036 0.000 0.681 128 D CB -1.728 39.108 40.800 0.061 0.000 1.070 128 D HN 0.575 nan 8.370 nan 0.000 0.432 129 I N -0.591 119.906 120.570 -0.123 0.000 3.707 129 I HA 0.025 4.193 4.170 -0.004 0.000 0.330 129 I C -0.028 176.012 176.117 -0.128 0.000 1.572 129 I CA -0.261 60.957 61.300 -0.137 0.000 1.104 129 I CB 0.141 38.060 38.000 -0.134 0.000 1.240 129 I HN -0.117 nan 8.210 nan 0.000 0.475 130 N N 2.079 120.720 118.700 -0.099 0.000 2.497 130 N HA 0.144 4.881 4.740 -0.004 0.000 0.271 130 N C 0.094 175.503 175.510 -0.170 0.000 1.142 130 N CA 0.288 53.279 53.050 -0.097 0.000 0.965 130 N CB 1.298 39.758 38.487 -0.045 0.000 1.077 130 N HN 0.249 nan 8.380 nan 0.000 0.462 131 T N -0.584 113.822 114.554 -0.247 0.000 2.918 131 T HA 0.329 4.677 4.350 -0.004 0.000 0.283 131 T C -1.856 172.679 174.700 -0.275 0.000 1.001 131 T CA -1.792 60.010 62.100 -0.497 0.000 1.041 131 T CB 1.730 70.257 68.868 -0.569 0.000 1.028 131 T HN 0.136 nan 8.240 nan 0.000 0.511 132 P HA -0.014 nan 4.420 nan 0.000 0.223 132 P C 1.060 178.375 177.300 0.026 0.000 1.140 132 P CA 0.910 64.024 63.100 0.023 0.000 0.783 132 P CB -0.046 31.791 31.700 0.227 0.000 0.759 133 L N -2.225 118.987 121.223 -0.019 0.000 2.513 133 L HA 0.064 4.401 4.340 -0.004 0.000 0.222 133 L C 1.811 178.666 176.870 -0.024 0.000 1.096 133 L CA 1.383 56.221 54.840 -0.003 0.000 0.857 133 L CB -0.606 41.468 42.059 0.024 0.000 1.026 133 L HN 0.092 nan 8.230 nan 0.000 0.469 134 T N -4.968 109.559 114.554 -0.045 0.000 3.010 134 T HA 0.064 4.411 4.350 -0.004 0.000 0.257 134 T C 0.942 175.627 174.700 -0.025 0.000 1.020 134 T CA 0.041 62.121 62.100 -0.034 0.000 0.938 134 T CB -0.368 68.479 68.868 -0.034 0.000 1.049 134 T HN 0.194 nan 8.240 nan 0.000 0.522 135 T N 0.513 115.054 114.554 -0.021 0.000 2.856 135 T HA 0.363 4.711 4.350 -0.004 0.000 0.306 135 T C 0.807 175.507 174.700 -0.001 0.000 1.062 135 T CA -0.406 61.692 62.100 -0.003 0.000 1.083 135 T CB 1.105 69.981 68.868 0.015 0.000 0.984 135 T HN 0.087 nan 8.240 nan 0.000 0.542 136 S N -0.166 115.536 115.700 0.004 0.000 2.603 136 S HA 0.159 4.627 4.470 -0.004 0.000 0.232 136 S C 1.719 176.322 174.600 0.005 0.000 1.016 136 S CA -0.049 58.152 58.200 0.001 0.000 0.976 136 S CB 0.290 63.490 63.200 0.001 0.000 0.921 136 S HN 0.910 nan 8.310 nan 0.000 0.516 137 S N -0.025 115.681 115.700 0.011 0.000 2.593 137 S HA 0.478 4.945 4.470 -0.004 0.000 0.235 137 S C 1.615 176.222 174.600 0.013 0.000 1.059 137 S CA 0.645 58.850 58.200 0.009 0.000 0.953 137 S CB 0.226 63.431 63.200 0.009 0.000 0.897 137 S HN 0.718 nan 8.310 nan 0.000 0.507 138 G N 1.961 110.776 108.800 0.025 0.000 2.234 138 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.260 138 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.260 138 G C -0.162 174.766 174.900 0.046 0.000 0.987 138 G CA 0.163 45.290 45.100 0.044 0.000 0.625 138 G HN 0.641 nan 8.290 nan 0.000 0.532 139 N N 0.686 119.394 118.700 0.013 0.000 2.411 139 N HA 0.404 5.142 4.740 -0.004 0.000 0.265 139 N C 1.554 177.093 175.510 0.048 0.000 1.266 139 N CA 0.021 53.051 53.050 -0.033 0.000 0.889 139 N CB 0.738 39.124 38.487 -0.168 0.000 1.069 139 N HN 0.273 nan 8.380 nan 0.000 0.476 140 L N 1.740 122.997 121.223 0.057 0.000 2.275 140 L HA -0.155 4.183 4.340 -0.004 0.000 0.215 140 L C 1.992 178.956 176.870 0.156 0.000 1.119 140 L CA 0.867 55.754 54.840 0.078 0.000 0.790 140 L CB -0.511 41.590 42.059 0.070 0.000 0.919 140 L HN 0.805 nan 8.230 nan 0.000 0.443 141 H N -1.904 117.204 119.070 0.063 0.000 2.568 141 H HA -0.017 4.537 4.556 -0.004 0.000 0.281 141 H C 1.476 176.851 175.328 0.078 0.000 1.028 141 H CA 0.429 56.535 56.048 0.097 0.000 1.199 141 H CB -0.026 29.806 29.762 0.118 0.000 1.352 141 H HN 0.255 nan 8.280 nan 0.000 0.605 142 G N 0.061 109.045 108.800 0.306 0.000 3.774 142 G HA2 0.104 4.062 3.960 -0.004 0.000 0.287 142 G HA3 0.104 4.062 3.960 -0.004 0.000 0.287 142 G C 0.546 175.474 174.900 0.046 0.000 1.030 142 G CA -0.317 44.846 45.100 0.106 0.000 0.824 142 G HN 0.473 nan 8.290 nan 0.000 0.518 143 Q N -0.684 119.142 119.800 0.043 0.000 2.113 143 Q HA 0.087 4.425 4.340 -0.004 0.000 0.225 143 Q C -1.434 174.582 176.000 0.027 0.000 0.786 143 Q CA -0.782 55.035 55.803 0.024 0.000 0.989 143 Q CB 0.996 29.789 28.738 0.092 0.000 1.174 143 Q HN 0.177 nan 8.270 nan 0.000 0.470 144 P HA -0.258 nan 4.420 nan 0.000 0.218 144 P C 1.487 178.790 177.300 0.005 0.000 1.165 144 P CA 1.489 64.581 63.100 -0.012 0.000 0.922 144 P CB 0.057 31.810 31.700 0.089 0.000 0.794 145 V N -0.351 119.465 119.914 -0.162 0.000 2.453 145 V HA -0.308 3.810 4.120 -0.004 0.000 0.252 145 V C 2.434 178.483 176.094 -0.075 0.000 1.068 145 V CA 2.175 64.341 62.300 -0.222 0.000 1.070 145 V CB -1.858 29.714 31.823 -0.418 0.000 0.664 145 V HN 0.148 nan 8.190 nan 0.000 0.461 146 A N -0.323 122.476 122.820 -0.035 0.000 1.908 146 A HA -0.186 4.132 4.320 -0.004 0.000 0.218 146 A C 1.963 179.555 177.584 0.013 0.000 1.181 146 A CA 1.930 53.902 52.037 -0.108 0.000 0.627 146 A CB -0.635 18.183 19.000 -0.302 0.000 0.818 146 A HN 0.493 nan 8.150 nan 0.000 0.445 147 F N -0.233 119.675 119.950 -0.070 0.000 2.367 147 F HA 0.082 4.607 4.527 -0.003 0.000 0.298 147 F C 1.933 177.736 175.800 0.005 0.000 1.094 147 F CA 0.671 58.700 58.000 0.048 0.000 1.409 147 F CB -0.350 38.637 39.000 -0.022 0.000 1.064 147 F HN 0.085 nan 8.300 nan 0.000 0.528 148 L N -0.884 120.438 121.223 0.165 0.000 2.375 148 L HA 0.061 4.398 4.340 -0.004 0.000 0.215 148 L C 0.808 177.690 176.870 0.021 0.000 1.108 148 L CA 0.137 55.018 54.840 0.069 0.000 0.830 148 L CB -0.353 41.737 42.059 0.051 0.000 0.959 148 L HN -0.040 nan 8.230 nan 0.000 0.457 149 L N 0.645 121.872 121.223 0.006 0.000 2.426 149 L HA 0.027 4.365 4.340 -0.004 0.000 0.271 149 L C 1.371 178.238 176.870 -0.005 0.000 1.169 149 L CA 0.183 55.012 54.840 -0.018 0.000 0.836 149 L CB 1.143 43.176 42.059 -0.044 0.000 1.112 149 L HN 0.088 nan 8.230 nan 0.000 0.465 150 K N 1.414 121.804 120.400 -0.017 0.000 2.044 150 K HA -0.116 4.202 4.320 -0.004 0.000 0.204 150 K C 1.608 178.197 176.600 -0.019 0.000 1.049 150 K CA 1.028 57.304 56.287 -0.019 0.000 0.945 150 K CB 0.157 32.644 32.500 -0.022 0.000 0.724 150 K HN 0.503 nan 8.250 nan 0.000 0.440 151 E N 0.893 121.080 120.200 -0.023 0.000 2.209 151 E HA -0.154 4.194 4.350 -0.004 0.000 0.196 151 E C 1.020 177.613 176.600 -0.011 0.000 0.993 151 E CA 0.814 57.199 56.400 -0.025 0.000 0.819 151 E CB -0.058 29.619 29.700 -0.039 0.000 0.745 151 E HN 0.048 nan 8.360 nan 0.000 0.477 152 L N 0.617 121.844 121.223 0.007 0.000 2.672 152 L HA 0.106 4.444 4.340 -0.004 0.000 0.236 152 L C 0.256 177.207 176.870 0.136 0.000 1.186 152 L CA 0.062 54.940 54.840 0.063 0.000 0.977 152 L CB -0.480 41.599 42.059 0.034 0.000 1.203 152 L HN -0.169 nan 8.230 nan 0.000 0.448 153 K N 0.500 120.916 120.400 0.026 0.000 2.322 153 K HA 0.419 4.737 4.320 -0.004 0.000 0.283 153 K C 1.191 177.729 176.600 -0.103 0.000 1.042 153 K CA 0.600 56.853 56.287 -0.057 0.000 0.958 153 K CB 0.336 32.796 32.500 -0.065 0.000 0.984 153 K HN 0.199 nan 8.250 nan 0.000 0.473 154 G N 4.180 112.827 108.800 -0.255 0.000 2.341 154 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.292 154 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.292 154 G C 0.334 175.166 174.900 -0.113 0.000 1.021 154 G CA 0.551 45.507 45.100 -0.240 0.000 0.905 154 G HN 0.606 nan 8.290 nan 0.000 0.508 155 K N -1.068 119.330 120.400 -0.003 0.000 2.358 155 K HA 0.305 4.623 4.320 -0.004 0.000 0.200 155 K C 0.423 177.166 176.600 0.239 0.000 1.030 155 K CA 0.464 56.827 56.287 0.127 0.000 1.097 155 K CB 0.339 32.939 32.500 0.166 0.000 0.862 155 K HN 0.747 nan 8.250 nan 0.000 0.534 156 F N 0.223 120.119 119.950 -0.090 0.000 2.619 156 F HA 0.554 5.078 4.527 -0.004 0.000 0.308 156 F C -2.876 172.890 175.800 -0.057 0.000 1.097 156 F CA -3.341 54.613 58.000 -0.076 0.000 0.953 156 F CB 0.135 39.063 39.000 -0.120 0.000 1.287 156 F HN -0.241 nan 8.300 nan 0.000 0.446 157 P HA 0.057 nan 4.420 nan 0.000 0.268 157 P C -0.741 176.537 177.300 -0.036 0.000 1.208 157 P CA 0.016 63.157 63.100 0.068 0.000 0.777 157 P CB 0.795 32.653 31.700 0.263 0.000 0.875 158 D N 0.607 120.941 120.400 -0.110 0.000 2.414 158 D HA 0.155 4.793 4.640 -0.004 0.000 0.242 158 D C 0.156 176.236 176.300 -0.368 0.000 1.129 158 D CA 0.094 53.957 54.000 -0.227 0.000 0.885 158 D CB 0.873 41.573 40.800 -0.166 0.000 1.198 158 D HN 0.029 nan 8.370 nan 0.000 0.437 159 V N 3.151 122.855 119.914 -0.350 0.000 2.630 159 V HA 0.241 4.359 4.120 -0.004 0.000 0.305 159 V C -2.135 173.852 176.094 -0.179 0.000 1.046 159 V CA -1.851 60.122 62.300 -0.546 0.000 0.934 159 V CB 1.650 33.410 31.823 -0.106 0.000 1.003 159 V HN 0.368 nan 8.190 nan 0.000 0.451 160 P HA 0.243 nan 4.420 nan 0.000 0.257 160 P C 0.800 178.166 177.300 0.110 0.000 1.227 160 P CA 1.271 64.357 63.100 -0.023 0.000 0.981 160 P CB 0.036 31.734 31.700 -0.004 0.000 1.044 161 G N 1.631 110.493 108.800 0.102 0.000 2.255 161 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.196 161 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.196 161 G C 0.481 175.401 174.900 0.034 0.000 0.998 161 G CA -0.525 44.593 45.100 0.030 0.000 0.656 161 G HN 0.383 nan 8.290 nan 0.000 0.490 162 F N 2.585 122.633 119.950 0.164 0.000 2.664 162 F HA 0.237 4.762 4.527 -0.004 0.000 0.303 162 F C 2.417 178.087 175.800 -0.216 0.000 1.092 162 F CA 0.886 58.892 58.000 0.011 0.000 1.305 162 F CB 0.525 39.629 39.000 0.173 0.000 1.054 162 F HN 0.257 nan 8.300 nan 0.000 0.565 163 S N 1.261 117.018 115.700 0.095 0.000 2.380 163 S HA -0.279 4.189 4.470 -0.004 0.000 0.229 163 S C 1.969 176.562 174.600 -0.013 0.000 1.043 163 S CA 1.563 59.783 58.200 0.033 0.000 1.038 163 S CB -1.307 61.943 63.200 0.085 0.000 0.872 163 S HN 0.698 nan 8.310 nan 0.000 0.456 164 W N 2.411 123.733 121.300 0.037 0.000 2.480 164 W HA 0.210 4.868 4.660 -0.004 0.000 0.257 164 W C -0.085 176.469 176.519 0.059 0.000 1.235 164 W CA -0.056 57.306 57.345 0.028 0.000 1.218 164 W CB -1.330 28.129 29.460 -0.001 0.000 1.131 164 W HN 0.054 nan 8.180 nan 0.000 0.606 165 V N 2.653 122.070 119.914 -0.829 0.000 2.732 165 V HA 0.296 4.414 4.120 -0.004 0.000 0.297 165 V C 0.286 176.228 176.094 -0.254 0.000 1.060 165 V CA 0.161 62.035 62.300 -0.711 0.000 1.038 165 V CB 1.295 32.696 31.823 -0.705 0.000 1.003 165 V HN -0.050 nan 8.190 nan 0.000 0.481 166 T N 5.013 119.476 114.554 -0.152 0.000 2.890 166 T HA 0.344 4.692 4.350 -0.004 0.000 0.295 166 T C -2.711 171.960 174.700 -0.047 0.000 0.993 166 T CA -1.124 60.933 62.100 -0.072 0.000 0.979 166 T CB 1.597 70.450 68.868 -0.025 0.000 0.967 166 T HN 0.422 nan 8.240 nan 0.000 0.441 167 P HA 0.059 nan 4.420 nan 0.000 0.250 167 P C 0.934 178.224 177.300 -0.016 0.000 1.198 167 P CA -0.134 62.954 63.100 -0.021 0.000 1.118 167 P CB -0.541 31.143 31.700 -0.027 0.000 1.208 168 C N 3.339 122.635 119.300 -0.007 0.000 2.512 168 C HA 0.192 4.650 4.460 -0.004 0.000 0.276 168 C C 1.197 176.182 174.990 -0.009 0.000 1.368 168 C CA -0.262 58.753 59.018 -0.005 0.000 1.755 168 C CB -0.925 26.818 27.740 0.004 0.000 2.008 168 C HN 0.416 nan 8.230 nan 0.000 0.511 169 I N 1.428 121.992 120.570 -0.010 0.000 2.693 169 I HA 0.668 4.836 4.170 -0.004 0.000 0.303 169 I C -0.170 175.935 176.117 -0.020 0.000 1.025 169 I CA -0.478 60.813 61.300 -0.014 0.000 1.086 169 I CB 1.451 39.444 38.000 -0.012 0.000 1.268 169 I HN 0.290 nan 8.210 nan 0.000 0.440 170 S N 3.088 118.776 115.700 -0.019 0.000 2.745 170 S HA 0.721 5.189 4.470 -0.004 0.000 0.292 170 S C 0.913 175.498 174.600 -0.024 0.000 1.133 170 S CA -0.166 58.021 58.200 -0.023 0.000 0.998 170 S CB 1.506 64.694 63.200 -0.020 0.000 1.087 170 S HN 1.058 nan 8.310 nan 0.000 0.551 171 A N -0.050 122.755 122.820 -0.026 0.000 2.239 171 A HA 0.157 4.475 4.320 -0.004 0.000 0.209 171 A C 1.393 178.993 177.584 0.026 0.000 1.171 171 A CA 0.499 52.523 52.037 -0.022 0.000 0.768 171 A CB -0.467 18.513 19.000 -0.034 0.000 0.790 171 A HN 0.576 nan 8.150 nan 0.000 0.478 172 K N 0.172 120.590 120.400 0.030 0.000 2.399 172 K HA 0.112 4.429 4.320 -0.004 0.000 0.204 172 K C -0.445 176.182 176.600 0.045 0.000 1.023 172 K CA 0.196 56.520 56.287 0.061 0.000 1.127 172 K CB 0.470 32.967 32.500 -0.005 0.000 0.856 172 K HN 0.436 nan 8.250 nan 0.000 0.514 173 D N -0.024 120.406 120.400 0.050 0.000 2.500 173 D HA 0.124 4.762 4.640 -0.004 0.000 0.217 173 D C 0.233 176.581 176.300 0.080 0.000 1.159 173 D CA -0.082 53.949 54.000 0.052 0.000 0.828 173 D CB 1.482 42.293 40.800 0.017 0.000 1.039 173 D HN 0.130 nan 8.370 nan 0.000 0.512 174 I N 1.065 121.671 120.570 0.061 0.000 2.603 174 I HA 0.392 4.560 4.170 -0.004 0.000 0.300 174 I C -1.430 174.674 176.117 -0.021 0.000 1.017 174 I CA -0.753 60.536 61.300 -0.017 0.000 1.098 174 I CB 2.162 40.055 38.000 -0.178 0.000 1.279 174 I HN -0.402 nan 8.210 nan 0.000 0.437 175 V N 6.606 126.489 119.914 -0.050 0.000 2.733 175 V HA 0.377 4.495 4.120 -0.004 0.000 0.306 175 V C -1.324 174.775 176.094 0.009 0.000 1.084 175 V CA -0.571 61.717 62.300 -0.021 0.000 0.905 175 V CB 1.847 33.726 31.823 0.093 0.000 1.010 175 V HN 0.521 nan 8.190 nan 0.000 0.424 176 Y N 4.406 124.799 120.300 0.155 0.000 2.361 176 Y HA 0.743 5.291 4.550 -0.004 0.000 0.332 176 Y C 0.205 176.258 175.900 0.254 0.000 1.101 176 Y CA -1.008 57.221 58.100 0.215 0.000 1.137 176 Y CB 1.667 40.228 38.460 0.169 0.000 1.207 176 Y HN 0.420 nan 8.280 nan 0.000 0.463 177 I N 1.893 122.705 120.570 0.404 0.000 2.563 177 I HA 0.450 4.618 4.170 -0.004 0.000 0.285 177 I C 0.342 176.550 176.117 0.153 0.000 1.123 177 I CA -0.337 61.123 61.300 0.268 0.000 1.059 177 I CB 1.876 39.961 38.000 0.141 0.000 1.229 177 I HN 0.801 nan 8.210 nan 0.000 0.442 178 G N 5.108 113.988 108.800 0.134 0.000 2.296 178 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.188 178 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.188 178 G C 0.138 175.056 174.900 0.030 0.000 1.000 178 G CA -0.784 44.349 45.100 0.054 0.000 0.672 178 G HN 0.422 nan 8.290 nan 0.000 0.483 179 L N 1.046 122.300 121.223 0.053 0.000 2.578 179 L HA 0.291 4.629 4.340 -0.004 0.000 0.279 179 L C 1.734 178.590 176.870 -0.023 0.000 1.227 179 L CA 1.435 56.258 54.840 -0.028 0.000 0.900 179 L CB 0.315 42.345 42.059 -0.048 0.000 1.144 179 L HN 0.628 nan 8.230 nan 0.000 0.496 180 R N 0.356 120.807 120.500 -0.082 0.000 2.425 180 R HA 0.146 4.484 4.340 -0.004 0.000 0.299 180 R C -0.630 175.626 176.300 -0.073 0.000 0.830 180 R CA -0.390 55.676 56.100 -0.057 0.000 1.052 180 R CB 0.247 30.521 30.300 -0.044 0.000 1.747 180 R HN 0.526 nan 8.270 nan 0.000 0.472 181 D N 1.505 121.838 120.400 -0.113 0.000 2.429 181 D HA 0.256 4.893 4.640 -0.004 0.000 0.255 181 D C -1.364 174.934 176.300 -0.003 0.000 1.257 181 D CA -0.360 53.610 54.000 -0.049 0.000 0.890 181 D CB 1.723 42.504 40.800 -0.033 0.000 1.267 181 D HN 0.061 nan 8.370 nan 0.000 0.521 182 V N 2.528 122.425 119.914 -0.029 0.000 2.459 182 V HA 0.408 4.526 4.120 -0.004 0.000 0.295 182 V C 0.406 176.493 176.094 -0.011 0.000 1.029 182 V CA -0.958 61.324 62.300 -0.031 0.000 0.874 182 V CB 1.732 33.513 31.823 -0.070 0.000 0.985 182 V HN 0.371 nan 8.190 nan 0.000 0.438 183 D N 5.148 125.551 120.400 0.005 0.000 2.361 183 D HA 0.180 4.818 4.640 -0.004 0.000 0.239 183 D C -1.442 174.869 176.300 0.019 0.000 1.200 183 D CA -1.451 52.554 54.000 0.008 0.000 0.915 183 D CB 1.037 41.842 40.800 0.008 0.000 1.170 183 D HN 0.247 nan 8.370 nan 0.000 0.444 184 P HA -0.093 nan 4.420 nan 0.000 0.213 184 P C 1.362 178.713 177.300 0.086 0.000 1.170 184 P CA 1.637 64.757 63.100 0.034 0.000 0.898 184 P CB 0.092 31.793 31.700 0.001 0.000 0.787 185 G N -0.024 108.807 108.800 0.052 0.000 2.446 185 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.217 185 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.217 185 G C 1.476 176.432 174.900 0.094 0.000 1.168 185 G CA 0.873 46.022 45.100 0.082 0.000 0.771 185 G HN 0.281 nan 8.290 nan 0.000 0.551 186 E N -0.619 119.597 120.200 0.027 0.000 2.097 186 E HA -0.219 4.129 4.350 -0.004 0.000 0.196 186 E C 2.179 178.750 176.600 -0.049 0.000 1.000 186 E CA 1.012 57.391 56.400 -0.034 0.000 0.804 186 E CB -0.310 29.353 29.700 -0.061 0.000 0.740 186 E HN 0.608 nan 8.360 nan 0.000 0.454 187 H N -0.474 118.545 119.070 -0.084 0.000 2.387 187 H HA -0.173 4.380 4.556 -0.004 0.000 0.299 187 H C 2.060 177.353 175.328 -0.060 0.000 1.090 187 H CA 1.539 57.520 56.048 -0.112 0.000 1.332 187 H CB -0.022 29.697 29.762 -0.073 0.000 1.386 187 H HN 0.221 nan 8.280 nan 0.000 0.516 188 Y N 1.602 121.850 120.300 -0.086 0.000 2.070 188 Y HA -0.221 4.326 4.550 -0.004 0.000 0.280 188 Y C 2.635 178.442 175.900 -0.156 0.000 1.148 188 Y CA 1.849 59.883 58.100 -0.109 0.000 1.125 188 Y CB -0.795 37.640 38.460 -0.042 0.000 0.975 188 Y HN 0.123 nan 8.280 nan 0.000 0.492 189 I N 0.753 121.162 120.570 -0.268 0.000 2.151 189 I HA -0.332 3.835 4.170 -0.004 0.000 0.243 189 I C 2.466 178.393 176.117 -0.317 0.000 1.080 189 I CA 2.243 63.349 61.300 -0.324 0.000 1.339 189 I CB -0.746 37.157 38.000 -0.161 0.000 1.039 189 I HN 0.433 nan 8.210 nan 0.000 0.409 190 I N -1.699 118.687 120.570 -0.307 0.000 2.830 190 I HA -0.124 4.044 4.170 -0.004 0.000 0.263 190 I C 2.154 178.078 176.117 -0.322 0.000 1.230 190 I CA 1.231 62.349 61.300 -0.303 0.000 1.480 190 I CB -0.307 37.454 38.000 -0.397 0.000 1.095 190 I HN 0.040 nan 8.210 nan 0.000 0.455 191 K N 1.024 121.180 120.400 -0.407 0.000 2.211 191 K HA 0.119 4.436 4.320 -0.004 0.000 0.201 191 K C 2.054 178.495 176.600 -0.264 0.000 1.052 191 K CA 1.141 57.231 56.287 -0.327 0.000 0.973 191 K CB -0.405 31.858 32.500 -0.395 0.000 0.766 191 K HN 0.307 nan 8.250 nan 0.000 0.466 192 T N 1.886 116.212 114.554 -0.379 0.000 2.737 192 T HA -0.053 4.295 4.350 -0.004 0.000 0.265 192 T C 1.349 175.916 174.700 -0.222 0.000 1.038 192 T CA 0.916 62.797 62.100 -0.364 0.000 1.144 192 T CB -0.034 68.466 68.868 -0.614 0.000 0.866 192 T HN -0.047 nan 8.240 nan 0.000 0.434 193 L N 1.085 122.184 121.223 -0.206 0.000 2.660 193 L HA 0.350 4.687 4.340 -0.004 0.000 0.238 193 L C 1.653 178.474 176.870 -0.081 0.000 1.161 193 L CA 0.143 54.907 54.840 -0.127 0.000 0.937 193 L CB -1.194 40.794 42.059 -0.118 0.000 1.122 193 L HN 0.390 nan 8.230 nan 0.000 0.435 194 G N 0.558 109.309 108.800 -0.082 0.000 2.422 194 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.301 194 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.301 194 G C 0.511 175.415 174.900 0.006 0.000 0.981 194 G CA 0.152 45.233 45.100 -0.031 0.000 0.994 194 G HN 0.380 nan 8.290 nan 0.000 0.514 195 I N -0.626 119.941 120.570 -0.005 0.000 2.575 195 I HA 0.215 4.383 4.170 -0.004 0.000 0.285 195 I C 0.777 176.949 176.117 0.092 0.000 1.085 195 I CA -0.481 60.838 61.300 0.032 0.000 1.403 195 I CB 1.018 39.027 38.000 0.014 0.000 1.409 195 I HN 0.053 nan 8.210 nan 0.000 0.557 196 K N 6.705 127.098 120.400 -0.011 0.000 2.234 196 K HA 0.368 4.686 4.320 -0.004 0.000 0.282 196 K C -1.185 175.351 176.600 -0.107 0.000 1.039 196 K CA -0.051 56.078 56.287 -0.263 0.000 0.928 196 K CB 0.522 32.503 32.500 -0.864 0.000 1.039 196 K HN 0.427 nan 8.250 nan 0.000 0.470 197 Y N 0.870 120.892 120.300 -0.464 0.000 2.656 197 Y HA 0.635 5.183 4.550 -0.004 0.000 0.334 197 Y C -1.736 173.803 175.900 -0.601 0.000 1.179 197 Y CA -1.810 56.110 58.100 -0.301 0.000 1.050 197 Y CB 0.873 39.338 38.460 0.008 0.000 1.308 197 Y HN 0.287 nan 8.280 nan 0.000 0.456 198 F N 1.938 121.881 119.950 -0.011 0.000 2.577 198 F HA 0.587 5.113 4.527 -0.003 0.000 0.344 198 F C 0.108 175.942 175.800 0.057 0.000 1.145 198 F CA -0.721 57.225 58.000 -0.090 0.000 0.996 198 F CB 1.880 40.837 39.000 -0.071 0.000 1.248 198 F HN 0.715 nan 8.300 nan 0.000 0.447 199 S N 2.577 118.401 115.700 0.205 0.000 2.645 199 S HA 0.280 4.748 4.470 -0.004 0.000 0.266 199 S C 1.362 176.036 174.600 0.123 0.000 1.258 199 S CA -0.840 57.474 58.200 0.191 0.000 0.990 199 S CB 0.935 64.257 63.200 0.203 0.000 0.967 199 S HN 0.521 nan 8.310 nan 0.000 0.556 200 M N 1.512 121.160 119.600 0.080 0.000 2.260 200 M HA -0.103 4.375 4.480 -0.004 0.000 0.261 200 M C 2.476 178.804 176.300 0.047 0.000 1.066 200 M CA 2.138 57.470 55.300 0.053 0.000 1.082 200 M CB -2.328 30.292 32.600 0.034 0.000 1.388 200 M HN 1.055 nan 8.290 nan 0.000 0.419 201 T N -1.419 113.166 114.554 0.051 0.000 2.777 201 T HA -0.138 4.210 4.350 -0.004 0.000 0.266 201 T C 1.679 176.403 174.700 0.040 0.000 1.040 201 T CA 1.669 63.792 62.100 0.039 0.000 1.141 201 T CB 0.034 68.924 68.868 0.037 0.000 0.868 201 T HN 0.282 nan 8.240 nan 0.000 0.444 202 E N 0.745 120.981 120.200 0.061 0.000 2.047 202 E HA -0.001 4.347 4.350 -0.004 0.000 0.191 202 E C 2.422 179.059 176.600 0.061 0.000 0.987 202 E CA 1.125 57.573 56.400 0.080 0.000 0.799 202 E CB -0.682 29.113 29.700 0.158 0.000 0.752 202 E HN 0.384 nan 8.360 nan 0.000 0.449 203 V N 1.795 121.742 119.914 0.054 0.000 2.380 203 V HA -0.298 3.820 4.120 -0.004 0.000 0.251 203 V C 1.537 177.620 176.094 -0.018 0.000 1.063 203 V CA 2.062 64.357 62.300 -0.009 0.000 1.055 203 V CB -0.501 31.322 31.823 -0.000 0.000 0.657 203 V HN 0.256 nan 8.190 nan 0.000 0.455 204 D N -0.269 120.132 120.400 0.003 0.000 2.097 204 D HA -0.151 4.487 4.640 -0.004 0.000 0.197 204 D C 2.181 178.477 176.300 -0.008 0.000 0.984 204 D CA 1.487 55.486 54.000 -0.003 0.000 0.826 204 D CB -0.193 40.611 40.800 0.008 0.000 0.973 204 D HN 0.459 nan 8.370 nan 0.000 0.460 205 K N 0.681 121.081 120.400 0.001 0.000 2.002 205 K HA -0.086 4.232 4.320 -0.004 0.000 0.209 205 K C 2.259 178.852 176.600 -0.012 0.000 1.048 205 K CA 0.850 57.136 56.287 -0.001 0.000 0.930 205 K CB -0.151 32.354 32.500 0.008 0.000 0.714 205 K HN 0.089 nan 8.250 nan 0.000 0.438 206 L N -0.049 121.164 121.223 -0.017 0.000 2.131 206 L HA 0.101 4.439 4.340 -0.004 0.000 0.206 206 L C 0.915 177.743 176.870 -0.070 0.000 1.087 206 L CA 0.521 55.337 54.840 -0.039 0.000 0.767 206 L CB -0.382 41.648 42.059 -0.048 0.000 0.917 206 L HN 0.604 nan 8.230 nan 0.000 0.441 207 G N -0.261 108.489 108.800 -0.083 0.000 2.712 207 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.686 207 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.686 207 G C -0.043 174.766 174.900 -0.152 0.000 1.181 207 G CA -0.289 44.745 45.100 -0.110 0.000 0.762 207 G HN -0.022 nan 8.290 nan 0.000 0.641 208 I N 2.176 122.638 120.570 -0.179 0.000 2.394 208 I HA 0.098 4.266 4.170 -0.004 0.000 0.251 208 I C 2.610 178.626 176.117 -0.169 0.000 1.136 208 I CA 2.966 64.158 61.300 -0.180 0.000 1.425 208 I CB -0.694 37.209 38.000 -0.161 0.000 1.079 208 I HN 0.967 nan 8.210 nan 0.000 0.425 209 G N 0.103 108.740 108.800 -0.271 0.000 2.459 209 G HA2 -0.375 3.583 3.960 -0.004 0.000 0.217 209 G HA3 -0.375 3.583 3.960 -0.004 0.000 0.217 209 G C 1.745 176.626 174.900 -0.031 0.000 1.183 209 G CA 1.147 46.165 45.100 -0.137 0.000 0.776 209 G HN 0.341 nan 8.290 nan 0.000 0.552 210 K N 0.344 120.688 120.400 -0.094 0.000 2.147 210 K HA 0.025 4.343 4.320 -0.004 0.000 0.205 210 K C 2.470 178.953 176.600 -0.195 0.000 1.049 210 K CA 1.084 57.315 56.287 -0.092 0.000 0.936 210 K CB -0.567 31.886 32.500 -0.078 0.000 0.722 210 K HN 0.202 nan 8.250 nan 0.000 0.446 211 V N 0.775 120.495 119.914 -0.323 0.000 2.233 211 V HA -0.299 3.819 4.120 -0.004 0.000 0.247 211 V C 2.363 178.089 176.094 -0.612 0.000 1.050 211 V CA 1.984 63.856 62.300 -0.714 0.000 1.010 211 V CB -0.483 30.924 31.823 -0.694 0.000 0.637 211 V HN 0.337 nan 8.190 nan 0.000 0.444 212 M N -0.466 118.923 119.600 -0.353 0.000 2.149 212 M HA -0.201 4.277 4.480 -0.004 0.000 0.261 212 M C 2.110 178.211 176.300 -0.331 0.000 1.064 212 M CA 1.620 56.682 55.300 -0.398 0.000 1.102 212 M CB -1.358 31.125 32.600 -0.195 0.000 1.369 212 M HN 0.528 nan 8.290 nan 0.000 0.408 213 E N 0.476 120.619 120.200 -0.095 0.000 2.023 213 E HA -0.222 4.126 4.350 -0.004 0.000 0.196 213 E C 1.852 178.485 176.600 0.054 0.000 1.003 213 E CA 1.652 58.079 56.400 0.046 0.000 0.809 213 E CB 0.040 29.768 29.700 0.046 0.000 0.755 213 E HN 0.564 nan 8.360 nan 0.000 0.449 214 E N -0.639 119.564 120.200 0.006 0.000 2.153 214 E HA -0.151 4.197 4.350 -0.004 0.000 0.194 214 E C 2.081 178.796 176.600 0.192 0.000 0.988 214 E CA 1.632 58.107 56.400 0.125 0.000 0.811 214 E CB -0.018 29.801 29.700 0.199 0.000 0.746 214 E HN 0.434 nan 8.360 nan 0.000 0.466 215 T N -0.108 114.472 114.554 0.044 0.000 2.788 215 T HA -0.127 4.221 4.350 -0.004 0.000 0.268 215 T C 1.537 176.326 174.700 0.149 0.000 1.044 215 T CA 0.868 63.023 62.100 0.090 0.000 1.139 215 T CB -0.278 68.498 68.868 -0.153 0.000 0.867 215 T HN 0.016 nan 8.240 nan 0.000 0.454 216 F N 2.472 122.509 119.950 0.145 0.000 2.149 216 F HA 0.082 4.606 4.527 -0.004 0.000 0.294 216 F C 2.967 178.836 175.800 0.115 0.000 1.095 216 F CA 0.517 58.583 58.000 0.111 0.000 1.276 216 F CB -1.198 37.837 39.000 0.058 0.000 1.023 216 F HN 0.254 nan 8.300 nan 0.000 0.480 217 S N -1.004 114.883 115.700 0.311 0.000 2.500 217 S HA -0.256 4.211 4.470 -0.004 0.000 0.239 217 S C 1.807 176.527 174.600 0.200 0.000 0.989 217 S CA 0.905 59.227 58.200 0.203 0.000 0.951 217 S CB -1.207 62.091 63.200 0.164 0.000 0.759 217 S HN 0.537 nan 8.310 nan 0.000 0.523 218 Y N 0.880 121.255 120.300 0.125 0.000 2.476 218 Y HA 0.438 4.985 4.550 -0.004 0.000 0.283 218 Y C 1.600 177.552 175.900 0.087 0.000 1.109 218 Y CA 0.440 58.596 58.100 0.093 0.000 1.246 218 Y CB 0.182 38.698 38.460 0.094 0.000 1.068 218 Y HN 0.231 nan 8.280 nan 0.000 0.552 219 L N -0.514 120.832 121.223 0.206 0.000 2.575 219 L HA 0.172 4.510 4.340 -0.004 0.000 0.228 219 L C 0.778 177.693 176.870 0.075 0.000 1.075 219 L CA 0.248 55.160 54.840 0.119 0.000 0.867 219 L CB 0.413 42.631 42.059 0.265 0.000 1.097 219 L HN 0.149 nan 8.230 nan 0.000 0.485 220 L N -1.338 119.948 121.223 0.105 0.000 3.069 220 L HA 0.331 4.669 4.340 -0.004 0.000 0.271 220 L C 2.030 178.916 176.870 0.027 0.000 1.201 220 L CA 0.013 54.884 54.840 0.052 0.000 1.015 220 L CB 0.217 42.305 42.059 0.048 0.000 1.371 220 L HN 0.089 nan 8.230 nan 0.000 0.574 221 G N 1.132 109.947 108.800 0.025 0.000 2.545 221 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.217 221 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.217 221 G C 1.648 176.542 174.900 -0.009 0.000 1.218 221 G CA 0.687 45.795 45.100 0.013 0.000 0.787 221 G HN 0.218 nan 8.290 nan 0.000 0.571 222 R N -0.119 120.363 120.500 -0.030 0.000 2.082 222 R HA 0.102 4.440 4.340 -0.004 0.000 0.218 222 R C 0.339 176.623 176.300 -0.026 0.000 1.171 222 R CA 0.685 56.767 56.100 -0.030 0.000 0.914 222 R CB -0.309 29.965 30.300 -0.043 0.000 0.806 222 R HN 0.132 nan 8.270 nan 0.000 0.453 223 K N 2.074 122.455 120.400 -0.031 0.000 2.130 223 K HA 0.214 4.532 4.320 -0.004 0.000 0.268 223 K C -0.486 176.097 176.600 -0.028 0.000 0.983 223 K CA -0.625 55.645 56.287 -0.029 0.000 0.893 223 K CB 1.366 33.848 32.500 -0.031 0.000 1.066 223 K HN -0.159 nan 8.250 nan 0.000 0.450 224 K N 3.503 123.884 120.400 -0.033 0.000 2.219 224 K HA 0.094 4.412 4.320 -0.004 0.000 0.280 224 K C 0.307 176.881 176.600 -0.043 0.000 1.104 224 K CA -0.275 55.989 56.287 -0.039 0.000 0.925 224 K CB 0.329 32.798 32.500 -0.050 0.000 1.261 224 K HN 0.466 nan 8.250 nan 0.000 0.445 225 R N 2.269 122.750 120.500 -0.032 0.000 2.700 225 R HA 0.598 4.936 4.340 -0.004 0.000 0.253 225 R C -2.523 173.755 176.300 -0.036 0.000 1.091 225 R CA -2.236 53.837 56.100 -0.045 0.000 1.104 225 R CB -0.500 29.780 30.300 -0.034 0.000 1.202 225 R HN 0.113 nan 8.270 nan 0.000 0.532 226 P HA 0.215 nan 4.420 nan 0.000 0.270 226 P C -0.555 176.795 177.300 0.083 0.000 1.223 226 P CA 0.001 63.098 63.100 -0.005 0.000 0.785 226 P CB 0.459 32.125 31.700 -0.058 0.000 0.923 227 I N 1.498 122.161 120.570 0.155 0.000 2.433 227 I HA 0.295 4.463 4.170 -0.004 0.000 0.292 227 I C -0.083 176.214 176.117 0.300 0.000 1.001 227 I CA -0.619 60.801 61.300 0.201 0.000 1.119 227 I CB 1.495 39.598 38.000 0.171 0.000 1.289 227 I HN 0.402 nan 8.210 nan 0.000 0.438 228 H N 6.194 125.406 119.070 0.236 0.000 2.551 228 H HA 0.471 5.025 4.556 -0.003 0.000 0.321 228 H C -1.386 174.067 175.328 0.208 0.000 1.028 228 H CA -0.622 55.597 56.048 0.286 0.000 1.215 228 H CB 1.362 31.333 29.762 0.348 0.000 1.414 228 H HN 0.404 nan 8.280 nan 0.000 0.480 229 L N 4.690 125.819 121.223 -0.158 0.000 2.255 229 L HA 0.359 4.697 4.340 -0.004 0.000 0.289 229 L C -0.440 176.352 176.870 -0.130 0.000 1.046 229 L CA 0.074 54.885 54.840 -0.049 0.000 0.816 229 L CB 1.033 43.087 42.059 -0.010 0.000 1.197 229 L HN 0.576 nan 8.230 nan 0.000 0.427 230 S N 5.342 121.034 115.700 -0.012 0.000 2.434 230 S HA 0.402 4.870 4.470 -0.004 0.000 0.318 230 S C -0.792 173.651 174.600 -0.262 0.000 1.062 230 S CA -0.420 57.709 58.200 -0.119 0.000 1.116 230 S CB -0.239 62.839 63.200 -0.203 0.000 0.977 230 S HN 0.415 nan 8.310 nan 0.000 0.480 231 F N 4.803 124.578 119.950 -0.291 0.000 2.361 231 F HA 0.353 4.878 4.527 -0.003 0.000 0.364 231 F C 0.135 175.728 175.800 -0.344 0.000 1.120 231 F CA -1.235 56.608 58.000 -0.262 0.000 1.102 231 F CB 0.799 39.699 39.000 -0.168 0.000 1.183 231 F HN 0.422 nan 8.300 nan 0.000 0.476 232 D N 5.575 125.768 120.400 -0.345 0.000 2.380 232 D HA 0.059 4.697 4.640 -0.004 0.000 0.230 232 D C 1.161 177.484 176.300 0.039 0.000 1.154 232 D CA 0.114 53.965 54.000 -0.248 0.000 0.859 232 D CB 1.591 42.288 40.800 -0.173 0.000 1.045 232 D HN 0.461 nan 8.370 nan 0.000 0.495 233 V N 3.896 123.925 119.914 0.191 0.000 2.636 233 V HA -0.307 3.811 4.120 -0.004 0.000 0.258 233 V C 1.605 177.822 176.094 0.205 0.000 1.092 233 V CA 2.446 64.909 62.300 0.271 0.000 1.110 233 V CB -0.500 31.412 31.823 0.149 0.000 0.685 233 V HN 0.666 nan 8.190 nan 0.000 0.481 234 D N -0.792 119.690 120.400 0.135 0.000 2.349 234 D HA 0.046 4.683 4.640 -0.004 0.000 0.224 234 D C 1.824 178.179 176.300 0.091 0.000 1.029 234 D CA 0.855 54.934 54.000 0.132 0.000 0.879 234 D CB -0.316 40.581 40.800 0.162 0.000 0.906 234 D HN 0.326 nan 8.370 nan 0.000 0.528 235 G N -0.022 108.808 108.800 0.049 0.000 2.679 235 G HA2 0.080 4.038 3.960 -0.004 0.000 0.212 235 G HA3 0.080 4.038 3.960 -0.004 0.000 0.212 235 G C 0.551 175.484 174.900 0.055 0.000 1.137 235 G CA -0.009 45.075 45.100 -0.026 0.000 0.787 235 G HN 0.270 nan 8.290 nan 0.000 0.534 236 L N -0.062 121.255 121.223 0.158 0.000 2.387 236 L HA 0.329 4.667 4.340 -0.004 0.000 0.266 236 L C 0.185 177.201 176.870 0.243 0.000 1.059 236 L CA -1.048 53.922 54.840 0.218 0.000 0.801 236 L CB 1.134 43.368 42.059 0.292 0.000 1.223 236 L HN -0.011 nan 8.230 nan 0.000 0.456 237 D N 1.345 121.949 120.400 0.341 0.000 2.423 237 D HA 0.023 4.660 4.640 -0.004 0.000 0.238 237 D C -1.757 174.659 176.300 0.194 0.000 1.142 237 D CA -1.180 52.975 54.000 0.257 0.000 0.884 237 D CB 1.869 42.842 40.800 0.288 0.000 1.199 237 D HN 0.235 nan 8.370 nan 0.000 0.438 238 P HA -0.167 nan 4.420 nan 0.000 0.218 238 P C 1.513 178.783 177.300 -0.050 0.000 1.146 238 P CA 0.527 63.646 63.100 0.032 0.000 0.820 238 P CB 0.293 32.002 31.700 0.015 0.000 0.778 239 V N -1.889 117.909 119.914 -0.194 0.000 2.407 239 V HA -0.232 3.886 4.120 -0.004 0.000 0.248 239 V C 1.850 177.644 176.094 -0.499 0.000 1.055 239 V CA 1.890 63.925 62.300 -0.441 0.000 1.049 239 V CB -1.027 30.326 31.823 -0.784 0.000 0.662 239 V HN 0.045 nan 8.190 nan 0.000 0.455 240 F N 0.167 120.141 119.950 0.040 0.000 2.374 240 F HA 0.083 4.607 4.527 -0.004 0.000 0.291 240 F C 1.564 177.390 175.800 0.043 0.000 1.084 240 F CA 1.002 59.024 58.000 0.037 0.000 1.413 240 F CB -0.451 38.613 39.000 0.107 0.000 1.099 240 F HN 0.196 nan 8.300 nan 0.000 0.534 241 T N -1.762 112.926 114.554 0.223 0.000 3.466 241 T HA 0.271 4.619 4.350 -0.004 0.000 0.297 241 T C -1.940 172.818 174.700 0.097 0.000 1.640 241 T CA -1.746 60.447 62.100 0.155 0.000 1.631 241 T CB 0.700 69.680 68.868 0.188 0.000 0.928 241 T HN -0.094 nan 8.240 nan 0.000 0.688 242 P HA 0.058 nan 4.420 nan 0.000 0.221 242 P C 0.706 178.030 177.300 0.039 0.000 1.150 242 P CA 0.417 63.535 63.100 0.030 0.000 0.800 242 P CB -0.016 31.683 31.700 -0.002 0.000 0.787 243 A N 0.645 123.491 122.820 0.044 0.000 3.056 243 A HA 0.453 4.770 4.320 -0.004 0.000 0.274 243 A C 0.134 177.751 177.584 0.055 0.000 1.661 243 A CA 0.119 52.182 52.037 0.042 0.000 1.363 243 A CB -0.917 18.104 19.000 0.035 0.000 1.139 243 A HN 0.176 nan 8.150 nan 0.000 0.598 244 T N -1.377 113.214 114.554 0.062 0.000 2.812 244 T HA 0.566 4.914 4.350 -0.004 0.000 0.294 244 T C 1.334 176.080 174.700 0.077 0.000 1.159 244 T CA -0.060 62.085 62.100 0.075 0.000 1.008 244 T CB 1.405 70.329 68.868 0.094 0.000 1.289 244 T HN 0.343 nan 8.240 nan 0.000 0.514 245 G N 0.405 109.261 108.800 0.093 0.000 2.394 245 G HA2 0.116 4.074 3.960 -0.004 0.000 0.214 245 G HA3 0.116 4.074 3.960 -0.004 0.000 0.214 245 G C 0.411 175.371 174.900 0.099 0.000 1.176 245 G CA 0.484 45.643 45.100 0.099 0.000 0.786 245 G HN 0.684 nan 8.290 nan 0.000 0.533 246 T N 2.676 117.299 114.554 0.115 0.000 3.253 246 T HA 0.471 4.819 4.350 -0.004 0.000 0.391 246 T C -2.711 172.097 174.700 0.180 0.000 1.527 246 T CA -0.952 61.230 62.100 0.137 0.000 1.268 246 T CB 1.968 70.893 68.868 0.095 0.000 1.126 246 T HN -0.015 nan 8.240 nan 0.000 0.620 247 P HA 0.401 nan 4.420 nan 0.000 0.271 247 P C -0.905 176.454 177.300 0.097 0.000 1.218 247 P CA -0.415 62.746 63.100 0.101 0.000 0.780 247 P CB 0.852 32.593 31.700 0.068 0.000 0.901 248 V N 3.261 123.218 119.914 0.072 0.000 2.655 248 V HA 0.194 4.312 4.120 -0.004 0.000 0.301 248 V C 0.384 176.497 176.094 0.031 0.000 1.082 248 V CA -0.842 61.483 62.300 0.042 0.000 0.899 248 V CB 1.899 33.719 31.823 -0.005 0.000 1.014 248 V HN 0.469 nan 8.190 nan 0.000 0.429 249 V N 1.998 121.928 119.914 0.027 0.000 3.503 249 V HA 0.786 4.904 4.120 -0.004 0.000 0.300 249 V C 1.250 177.361 176.094 0.029 0.000 1.099 249 V CA 0.593 62.909 62.300 0.027 0.000 1.117 249 V CB 0.619 32.452 31.823 0.017 0.000 1.122 249 V HN 2.091 nan 8.190 nan 0.000 0.476 250 G N 0.678 109.502 108.800 0.040 0.000 2.295 250 G HA2 0.026 3.984 3.960 -0.004 0.000 0.287 250 G HA3 0.026 3.984 3.960 -0.004 0.000 0.287 250 G C 0.385 175.315 174.900 0.050 0.000 1.055 250 G CA 0.444 45.569 45.100 0.043 0.000 0.922 250 G HN 1.822 nan 8.290 nan 0.000 0.503 251 G N -1.420 107.425 108.800 0.075 0.000 2.795 251 G HA2 0.729 4.687 3.960 -0.004 0.000 0.267 251 G HA3 0.729 4.687 3.960 -0.004 0.000 0.267 251 G C 0.459 175.418 174.900 0.098 0.000 1.362 251 G CA -1.181 43.963 45.100 0.072 0.000 1.048 251 G HN 0.652 nan 8.290 nan 0.000 0.547 252 L N 0.693 121.962 121.223 0.077 0.000 2.499 252 L HA 0.211 4.549 4.340 -0.004 0.000 0.281 252 L C 1.203 178.115 176.870 0.070 0.000 1.234 252 L CA -0.112 54.763 54.840 0.058 0.000 0.839 252 L CB 0.611 42.696 42.059 0.043 0.000 1.104 252 L HN 0.607 nan 8.230 nan 0.000 0.500 253 S N 0.785 116.461 115.700 -0.039 0.000 2.651 253 S HA 0.180 4.647 4.470 -0.004 0.000 0.291 253 S C 0.715 175.022 174.600 -0.490 0.000 1.141 253 S CA -0.720 57.305 58.200 -0.291 0.000 1.027 253 S CB 0.992 64.096 63.200 -0.160 0.000 1.043 253 S HN 0.568 nan 8.310 nan 0.000 0.530 254 Y N 2.150 121.701 120.300 -1.249 0.000 2.139 254 Y HA -0.234 4.313 4.550 -0.006 0.000 0.282 254 Y C 2.455 178.167 175.900 -0.313 0.000 1.179 254 Y CA 2.169 59.847 58.100 -0.704 0.000 1.161 254 Y CB -0.317 37.707 38.460 -0.726 0.000 0.970 254 Y HN 0.759 nan 8.280 nan 0.000 0.511 255 R N 0.076 120.398 120.500 -0.296 0.000 2.070 255 R HA -0.161 4.177 4.340 -0.004 0.000 0.233 255 R C 2.283 178.488 176.300 -0.159 0.000 1.137 255 R CA 1.880 57.852 56.100 -0.214 0.000 0.945 255 R CB -0.336 29.909 30.300 -0.092 0.000 0.845 255 R HN 0.492 nan 8.270 nan 0.000 0.430 256 E N -0.528 119.597 120.200 -0.126 0.000 2.070 256 E HA -0.181 4.167 4.350 -0.004 0.000 0.197 256 E C 2.081 178.682 176.600 0.001 0.000 1.004 256 E CA 1.250 57.622 56.400 -0.048 0.000 0.805 256 E CB -0.267 29.403 29.700 -0.050 0.000 0.744 256 E HN 0.519 nan 8.360 nan 0.000 0.451 257 G N 1.140 109.908 108.800 -0.055 0.000 2.422 257 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.218 257 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.218 257 G C 1.576 176.435 174.900 -0.069 0.000 1.146 257 G CA 0.398 45.513 45.100 0.025 0.000 0.769 257 G HN 0.084 nan 8.290 nan 0.000 0.547 258 L N -1.274 119.821 121.223 -0.214 0.000 2.156 258 L HA 0.052 4.390 4.340 -0.004 0.000 0.208 258 L C 2.510 179.331 176.870 -0.082 0.000 1.095 258 L CA 0.685 55.390 54.840 -0.224 0.000 0.770 258 L CB -0.305 41.545 42.059 -0.347 0.000 0.914 258 L HN 0.289 nan 8.230 nan 0.000 0.439 259 Y N 0.421 120.645 120.300 -0.127 0.000 2.200 259 Y HA -0.263 4.284 4.550 -0.005 0.000 0.290 259 Y C 2.390 178.272 175.900 -0.030 0.000 1.137 259 Y CA 1.526 59.585 58.100 -0.069 0.000 1.163 259 Y CB -0.018 38.401 38.460 -0.069 0.000 0.988 259 Y HN 0.051 nan 8.280 nan 0.000 0.518 260 I N -0.283 120.317 120.570 0.050 0.000 2.286 260 I HA -0.294 3.874 4.170 -0.004 0.000 0.248 260 I C 2.240 178.339 176.117 -0.029 0.000 1.115 260 I CA 2.107 63.406 61.300 -0.002 0.000 1.392 260 I CB -0.334 37.712 38.000 0.077 0.000 1.065 260 I HN 0.478 nan 8.210 nan 0.000 0.418 261 T N -2.842 111.694 114.554 -0.029 0.000 2.985 261 T HA -0.061 4.286 4.350 -0.004 0.000 0.266 261 T C 1.598 176.255 174.700 -0.072 0.000 1.076 261 T CA 0.869 62.934 62.100 -0.057 0.000 1.135 261 T CB -0.311 68.470 68.868 -0.145 0.000 0.890 261 T HN 0.453 nan 8.240 nan 0.000 0.480 262 E N 0.890 121.018 120.200 -0.119 0.000 2.072 262 E HA -0.094 4.254 4.350 -0.004 0.000 0.190 262 E C 2.475 179.040 176.600 -0.058 0.000 0.982 262 E CA 0.932 57.274 56.400 -0.097 0.000 0.803 262 E CB 0.002 29.613 29.700 -0.147 0.000 0.755 262 E HN 0.493 nan 8.360 nan 0.000 0.453 263 E N 0.772 120.853 120.200 -0.198 0.000 2.072 263 E HA -0.134 4.214 4.350 -0.004 0.000 0.191 263 E C 2.181 178.867 176.600 0.143 0.000 0.985 263 E CA 0.632 56.987 56.400 -0.074 0.000 0.801 263 E CB -0.124 29.490 29.700 -0.143 0.000 0.750 263 E HN 0.332 nan 8.360 nan 0.000 0.452 264 I N 0.648 121.348 120.570 0.216 0.000 2.361 264 I HA -0.294 3.873 4.170 -0.004 0.000 0.251 264 I C 2.465 178.628 176.117 0.076 0.000 1.133 264 I CA 1.010 62.462 61.300 0.253 0.000 1.413 264 I CB -0.297 37.825 38.000 0.203 0.000 1.073 264 I HN 0.100 nan 8.210 nan 0.000 0.424 265 Y N 2.198 122.471 120.300 -0.046 0.000 2.145 265 Y HA -0.258 4.290 4.550 -0.003 0.000 0.286 265 Y C 2.362 178.240 175.900 -0.037 0.000 1.145 265 Y CA 1.610 59.684 58.100 -0.043 0.000 1.148 265 Y CB -0.334 38.099 38.460 -0.045 0.000 0.981 265 Y HN -0.045 nan 8.280 nan 0.000 0.507 266 K N -0.449 119.837 120.400 -0.190 0.000 2.281 266 K HA -0.153 4.165 4.320 -0.004 0.000 0.203 266 K C 1.933 178.343 176.600 -0.317 0.000 1.046 266 K CA 1.660 57.771 56.287 -0.294 0.000 0.938 266 K CB -0.406 32.032 32.500 -0.104 0.000 0.737 266 K HN 0.579 nan 8.250 nan 0.000 0.458 267 T N -2.421 111.938 114.554 -0.326 0.000 3.113 267 T HA 0.030 4.378 4.350 -0.004 0.000 0.263 267 T C 1.546 176.088 174.700 -0.264 0.000 1.143 267 T CA 0.674 62.548 62.100 -0.377 0.000 1.090 267 T CB -0.230 68.295 68.868 -0.573 0.000 0.922 267 T HN 0.355 nan 8.240 nan 0.000 0.521 268 G N 1.465 110.104 108.800 -0.269 0.000 2.200 268 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.268 268 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.268 268 G C 0.595 175.447 174.900 -0.081 0.000 0.986 268 G CA 0.750 45.737 45.100 -0.188 0.000 0.677 268 G HN 0.625 nan 8.290 nan 0.000 0.532 269 L N -0.519 120.656 121.223 -0.080 0.000 2.700 269 L HA 0.407 4.745 4.340 -0.004 0.000 0.234 269 L C 1.031 177.927 176.870 0.044 0.000 1.156 269 L CA -0.646 54.181 54.840 -0.023 0.000 0.946 269 L CB 0.239 42.270 42.059 -0.048 0.000 1.216 269 L HN 0.221 nan 8.230 nan 0.000 0.493 270 L N -0.158 121.100 121.223 0.059 0.000 2.500 270 L HA 0.022 4.360 4.340 -0.004 0.000 0.272 270 L C 1.140 178.088 176.870 0.130 0.000 1.149 270 L CA 0.775 55.669 54.840 0.090 0.000 0.897 270 L CB 1.226 43.320 42.059 0.059 0.000 1.178 270 L HN -0.015 nan 8.230 nan 0.000 0.473 271 S N 2.695 118.500 115.700 0.174 0.000 2.564 271 S HA 0.464 4.932 4.470 -0.004 0.000 0.231 271 S C 0.491 175.104 174.600 0.021 0.000 1.067 271 S CA 0.326 58.644 58.200 0.197 0.000 0.908 271 S CB 0.115 63.587 63.200 0.454 0.000 0.809 271 S HN 0.824 nan 8.310 nan 0.000 0.491 272 G N 0.908 109.719 108.800 0.019 0.000 2.682 272 G HA2 0.636 4.594 3.960 -0.004 0.000 0.300 272 G HA3 0.636 4.594 3.960 -0.004 0.000 0.300 272 G C -2.029 172.685 174.900 -0.310 0.000 1.391 272 G CA -0.465 44.541 45.100 -0.157 0.000 0.990 272 G HN 0.317 nan 8.290 nan 0.000 0.501 273 L N 1.151 122.247 121.223 -0.211 0.000 2.388 273 L HA 0.573 4.910 4.340 -0.004 0.000 0.264 273 L C -1.377 175.428 176.870 -0.109 0.000 0.998 273 L CA -0.967 53.761 54.840 -0.187 0.000 0.817 273 L CB 2.659 44.688 42.059 -0.051 0.000 1.338 273 L HN 0.405 nan 8.230 nan 0.000 0.414 274 D N 4.943 125.288 120.400 -0.092 0.000 2.505 274 D HA 0.323 4.961 4.640 -0.004 0.000 0.250 274 D C -0.386 175.896 176.300 -0.031 0.000 1.164 274 D CA -0.249 53.740 54.000 -0.018 0.000 0.870 274 D CB 2.484 43.297 40.800 0.022 0.000 1.160 274 D HN 0.185 nan 8.370 nan 0.000 0.549 275 I N 3.698 124.255 120.570 -0.020 0.000 2.318 275 I HA 0.161 4.329 4.170 -0.004 0.000 0.285 275 I C 0.332 176.433 176.117 -0.028 0.000 1.127 275 I CA -0.200 61.081 61.300 -0.030 0.000 1.243 275 I CB -0.318 37.663 38.000 -0.032 0.000 1.498 275 I HN 0.171 nan 8.210 nan 0.000 0.535 276 M N 3.026 122.573 119.600 -0.089 0.000 2.371 276 M HA 0.318 4.796 4.480 -0.004 0.000 0.301 276 M C 1.093 177.351 176.300 -0.070 0.000 1.173 276 M CA -0.072 55.158 55.300 -0.117 0.000 1.020 276 M CB 0.457 32.846 32.600 -0.351 0.000 1.490 276 M HN 0.256 nan 8.290 nan 0.000 0.485 277 E N -1.339 118.852 120.200 -0.015 0.000 3.370 277 E HA -0.138 4.210 4.350 -0.004 0.000 0.291 277 E C -0.789 175.842 176.600 0.052 0.000 0.916 277 E CA 0.354 56.776 56.400 0.036 0.000 0.981 277 E CB -2.180 27.537 29.700 0.029 0.000 1.498 277 E HN 0.505 nan 8.360 nan 0.000 0.452 278 V N 2.297 122.238 119.914 0.045 0.000 2.405 278 V HA 0.123 4.241 4.120 -0.004 0.000 0.264 278 V C 0.819 176.941 176.094 0.047 0.000 1.048 278 V CA -0.120 62.208 62.300 0.047 0.000 0.966 278 V CB 1.050 32.896 31.823 0.038 0.000 1.015 278 V HN 0.122 nan 8.190 nan 0.000 0.477 279 N N 7.520 126.248 118.700 0.047 0.000 2.816 279 N HA 0.324 5.062 4.740 -0.004 0.000 0.236 279 N C -1.906 173.623 175.510 0.033 0.000 1.076 279 N CA -2.044 51.030 53.050 0.040 0.000 0.902 279 N CB 1.881 40.394 38.487 0.043 0.000 1.149 279 N HN 0.234 nan 8.380 nan 0.000 0.506 280 P HA -0.130 nan 4.420 nan 0.000 0.222 280 P C 0.880 178.191 177.300 0.020 0.000 1.139 280 P CA 1.431 64.545 63.100 0.024 0.000 0.790 280 P CB 0.180 31.893 31.700 0.023 0.000 0.757 281 T N -5.663 108.903 114.554 0.019 0.000 3.069 281 T HA 0.169 4.517 4.350 -0.004 0.000 0.252 281 T C 1.184 175.893 174.700 0.015 0.000 1.053 281 T CA 0.029 62.138 62.100 0.015 0.000 0.964 281 T CB -0.586 68.289 68.868 0.012 0.000 1.005 281 T HN 0.066 nan 8.240 nan 0.000 0.532 282 L N 1.317 122.552 121.223 0.020 0.000 2.628 282 L HA 0.401 4.739 4.340 -0.004 0.000 0.229 282 L C 1.298 178.179 176.870 0.018 0.000 1.137 282 L CA -0.486 54.366 54.840 0.021 0.000 0.909 282 L CB -0.105 41.971 42.059 0.029 0.000 1.137 282 L HN 0.377 nan 8.230 nan 0.000 0.470 283 G N -0.096 108.713 108.800 0.015 0.000 2.333 283 G HA2 0.145 4.102 3.960 -0.004 0.000 0.290 283 G HA3 0.145 4.102 3.960 -0.004 0.000 0.290 283 G C 0.627 175.530 174.900 0.006 0.000 1.150 283 G CA -0.380 44.727 45.100 0.011 0.000 0.895 283 G HN 0.140 nan 8.290 nan 0.000 0.444 284 K N 0.264 120.665 120.400 0.003 0.000 2.360 284 K HA -0.047 4.271 4.320 -0.004 0.000 0.201 284 K C 1.254 177.852 176.600 -0.002 0.000 1.046 284 K CA 1.425 57.712 56.287 -0.000 0.000 0.940 284 K CB -0.003 32.495 32.500 -0.003 0.000 0.748 284 K HN 0.696 nan 8.250 nan 0.000 0.465 285 T N -5.052 109.500 114.554 -0.003 0.000 2.853 285 T HA 0.237 4.585 4.350 -0.004 0.000 0.311 285 T C -2.637 172.061 174.700 -0.003 0.000 1.307 285 T CA -1.829 60.269 62.100 -0.004 0.000 1.019 285 T CB 1.993 70.856 68.868 -0.008 0.000 1.264 285 T HN -0.345 nan 8.240 nan 0.000 0.497 286 P HA -0.140 nan 4.420 nan 0.000 0.216 286 P C 1.494 178.793 177.300 -0.003 0.000 1.153 286 P CA 1.537 64.637 63.100 -0.001 0.000 0.858 286 P CB 0.133 31.832 31.700 -0.001 0.000 0.789 287 E N 1.118 121.314 120.200 -0.007 0.000 2.035 287 E HA -0.279 4.069 4.350 -0.004 0.000 0.204 287 E C 1.802 178.395 176.600 -0.010 0.000 1.025 287 E CA 2.081 58.475 56.400 -0.011 0.000 0.835 287 E CB -1.194 28.496 29.700 -0.017 0.000 0.764 287 E HN 0.269 nan 8.360 nan 0.000 0.457 288 E N -0.127 120.066 120.200 -0.011 0.000 2.108 288 E HA -0.240 4.107 4.350 -0.004 0.000 0.203 288 E C 2.314 178.917 176.600 0.004 0.000 1.022 288 E CA 1.913 58.308 56.400 -0.008 0.000 0.823 288 E CB -0.365 29.331 29.700 -0.007 0.000 0.744 288 E HN 0.257 nan 8.360 nan 0.000 0.456 289 V N 1.327 121.245 119.914 0.007 0.000 2.287 289 V HA -0.266 3.852 4.120 -0.004 0.000 0.248 289 V C 2.438 178.540 176.094 0.013 0.000 1.053 289 V CA 2.287 64.596 62.300 0.014 0.000 1.027 289 V CB -0.950 30.881 31.823 0.013 0.000 0.646 289 V HN 0.319 nan 8.190 nan 0.000 0.447 290 T N -0.374 114.184 114.554 0.007 0.000 2.684 290 T HA -0.272 4.076 4.350 -0.004 0.000 0.267 290 T C 2.048 176.750 174.700 0.004 0.000 1.036 290 T CA 2.005 64.107 62.100 0.005 0.000 1.148 290 T CB -0.319 68.549 68.868 -0.001 0.000 0.863 290 T HN 0.411 nan 8.240 nan 0.000 0.436 291 R N 0.348 120.847 120.500 -0.002 0.000 2.094 291 R HA -0.151 4.187 4.340 -0.004 0.000 0.239 291 R C 2.443 178.756 176.300 0.021 0.000 1.137 291 R CA 2.018 58.114 56.100 -0.006 0.000 0.943 291 R CB -0.627 29.665 30.300 -0.013 0.000 0.850 291 R HN 0.314 nan 8.270 nan 0.000 0.433 292 T N 0.326 114.901 114.554 0.033 0.000 2.708 292 T HA -0.090 4.257 4.350 -0.004 0.000 0.266 292 T C 1.817 176.545 174.700 0.046 0.000 1.037 292 T CA 1.493 63.625 62.100 0.054 0.000 1.146 292 T CB -0.135 68.763 68.868 0.051 0.000 0.865 292 T HN 0.062 nan 8.240 nan 0.000 0.435 293 V N 2.021 121.954 119.914 0.031 0.000 2.515 293 V HA -0.165 3.953 4.120 -0.004 0.000 0.250 293 V C 2.088 178.196 176.094 0.023 0.000 1.058 293 V CA 1.574 63.889 62.300 0.025 0.000 1.064 293 V CB -0.774 31.061 31.823 0.021 0.000 0.675 293 V HN 0.527 nan 8.190 nan 0.000 0.461 294 N N 0.180 118.895 118.700 0.025 0.000 2.171 294 N HA -0.145 4.593 4.740 -0.004 0.000 0.184 294 N C 2.008 177.553 175.510 0.058 0.000 1.021 294 N CA 1.602 54.670 53.050 0.029 0.000 0.854 294 N CB -0.199 38.297 38.487 0.015 0.000 0.994 294 N HN 0.647 nan 8.380 nan 0.000 0.426 295 T N -1.179 113.427 114.554 0.085 0.000 2.867 295 T HA 0.059 4.407 4.350 -0.004 0.000 0.268 295 T C 1.988 176.719 174.700 0.050 0.000 1.057 295 T CA 0.885 63.096 62.100 0.185 0.000 1.136 295 T CB -0.321 68.714 68.868 0.279 0.000 0.874 295 T HN 0.143 nan 8.240 nan 0.000 0.466 296 A N 1.509 124.332 122.820 0.005 0.000 1.865 296 A HA 0.031 4.349 4.320 -0.004 0.000 0.217 296 A C 2.651 180.186 177.584 -0.082 0.000 1.191 296 A CA 1.881 53.874 52.037 -0.074 0.000 0.623 296 A CB -1.310 17.671 19.000 -0.032 0.000 0.826 296 A HN 0.405 nan 8.150 nan 0.000 0.444 297 V N -0.028 119.871 119.914 -0.025 0.000 2.219 297 V HA -0.337 3.781 4.120 -0.004 0.000 0.248 297 V C 3.101 179.179 176.094 -0.025 0.000 1.053 297 V CA 2.398 64.691 62.300 -0.013 0.000 1.009 297 V CB -1.472 30.357 31.823 0.011 0.000 0.636 297 V HN 0.668 nan 8.190 nan 0.000 0.445 298 A N -0.529 122.290 122.820 -0.002 0.000 1.927 298 A HA -0.265 4.053 4.320 -0.004 0.000 0.220 298 A C 2.224 179.750 177.584 -0.098 0.000 1.185 298 A CA 2.412 54.444 52.037 -0.007 0.000 0.639 298 A CB -0.724 18.328 19.000 0.087 0.000 0.820 298 A HN 0.533 nan 8.150 nan 0.000 0.451 299 L N -0.898 120.224 121.223 -0.169 0.000 2.083 299 L HA -0.178 4.160 4.340 -0.004 0.000 0.209 299 L C 2.839 179.537 176.870 -0.286 0.000 1.083 299 L CA 1.791 56.446 54.840 -0.307 0.000 0.752 299 L CB -0.769 40.968 42.059 -0.536 0.000 0.899 299 L HN 0.402 nan 8.230 nan 0.000 0.433 300 T N 0.171 114.600 114.554 -0.209 0.000 2.708 300 T HA -0.173 4.175 4.350 -0.004 0.000 0.266 300 T C 1.908 176.556 174.700 -0.087 0.000 1.037 300 T CA 1.250 63.263 62.100 -0.145 0.000 1.146 300 T CB -0.305 68.561 68.868 -0.003 0.000 0.865 300 T HN 0.211 nan 8.240 nan 0.000 0.435 301 L N 0.994 122.212 121.223 -0.008 0.000 2.191 301 L HA -0.087 4.250 4.340 -0.004 0.000 0.212 301 L C 2.831 179.656 176.870 -0.074 0.000 1.103 301 L CA 0.864 55.731 54.840 0.045 0.000 0.769 301 L CB -0.645 41.427 42.059 0.022 0.000 0.908 301 L HN 0.286 nan 8.230 nan 0.000 0.438 302 S N -0.678 114.925 115.700 -0.163 0.000 2.383 302 S HA -0.173 4.295 4.470 -0.004 0.000 0.227 302 S C 2.121 176.547 174.600 -0.291 0.000 1.026 302 S CA 1.214 59.285 58.200 -0.215 0.000 0.981 302 S CB -0.228 62.851 63.200 -0.202 0.000 0.818 302 S HN 0.532 nan 8.310 nan 0.000 0.472 303 C N 0.768 119.836 119.300 -0.386 0.000 2.419 303 C HA 0.062 4.520 4.460 -0.004 0.000 0.283 303 C C 1.039 175.703 174.990 -0.542 0.000 1.373 303 C CA 0.272 58.963 59.018 -0.545 0.000 1.781 303 C CB -1.662 25.519 27.740 -0.931 0.000 1.886 303 C HN 0.610 nan 8.230 nan 0.000 0.520 304 F N 0.231 120.149 119.950 -0.054 0.000 2.928 304 F HA 0.508 5.032 4.527 -0.005 0.000 0.337 304 F C 1.276 176.964 175.800 -0.186 0.000 1.259 304 F CA 0.286 58.356 58.000 0.116 0.000 1.267 304 F CB -0.308 38.777 39.000 0.143 0.000 0.986 304 F HN 0.274 nan 8.300 nan 0.000 0.507 305 G N -0.451 107.737 108.800 -1.019 0.000 3.178 305 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.200 305 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.200 305 G C 0.408 174.998 174.900 -0.517 0.000 1.831 305 G CA -0.376 44.126 45.100 -0.997 0.000 1.470 305 G HN 0.120 nan 8.290 nan 0.000 0.591 306 T N 3.635 118.042 114.554 -0.244 0.000 2.341 306 T HA 0.231 4.579 4.350 -0.004 0.000 0.216 306 T C 0.353 174.968 174.700 -0.141 0.000 1.109 306 T CA 1.452 63.469 62.100 -0.138 0.000 1.555 306 T CB -0.229 68.591 68.868 -0.081 0.000 1.075 306 T HN 0.524 nan 8.240 nan 0.000 0.466 307 K N 2.820 123.165 120.400 -0.090 0.000 2.156 307 K HA 0.361 4.679 4.320 -0.004 0.000 0.254 307 K C 1.327 177.912 176.600 -0.024 0.000 0.950 307 K CA -1.013 55.244 56.287 -0.051 0.000 0.849 307 K CB 1.432 33.924 32.500 -0.012 0.000 1.100 307 K HN 0.371 nan 8.250 nan 0.000 0.434 308 R N 1.277 121.769 120.500 -0.013 0.000 2.115 308 R HA -0.152 4.185 4.340 -0.004 0.000 0.230 308 R C 1.683 177.987 176.300 0.006 0.000 1.111 308 R CA 1.646 57.746 56.100 -0.001 0.000 0.976 308 R CB 0.010 30.314 30.300 0.005 0.000 0.870 308 R HN 0.733 nan 8.270 nan 0.000 0.445 309 E N 0.367 120.574 120.200 0.011 0.000 2.338 309 E HA -0.001 4.347 4.350 -0.004 0.000 0.197 309 E C 0.555 177.157 176.600 0.003 0.000 1.007 309 E CA 0.582 56.988 56.400 0.011 0.000 0.849 309 E CB 0.085 29.796 29.700 0.019 0.000 0.774 309 E HN 0.261 nan 8.360 nan 0.000 0.506 310 G N -0.003 108.800 108.800 0.004 0.000 2.570 310 G HA2 -0.093 3.864 3.960 -0.004 0.000 0.686 310 G HA3 -0.093 3.864 3.960 -0.004 0.000 0.686 310 G C -1.450 173.466 174.900 0.026 0.000 1.257 310 G CA -0.465 44.636 45.100 0.001 0.000 0.846 310 G HN 0.260 nan 8.290 nan 0.000 0.627 311 N N 0.290 119.008 118.700 0.030 0.000 2.242 311 N HA 0.754 5.492 4.740 -0.004 0.000 0.292 311 N C -0.662 174.910 175.510 0.103 0.000 1.125 311 N CA -0.934 52.158 53.050 0.069 0.000 0.783 311 N CB 1.823 40.319 38.487 0.015 0.000 1.558 311 N HN 0.913 nan 8.380 nan 0.000 0.472 312 H N -0.941 118.117 119.070 -0.020 0.000 2.930 312 H HA 0.464 5.019 4.556 -0.001 0.000 0.371 312 H C -1.276 174.137 175.328 0.142 0.000 1.169 312 H CA -0.825 55.233 56.048 0.016 0.000 1.157 312 H CB 1.084 30.780 29.762 -0.110 0.000 1.789 312 H HN 0.326 nan 8.280 nan 0.000 0.547 313 K N 3.247 123.742 120.400 0.158 0.000 2.379 313 K HA 0.226 4.544 4.320 -0.004 0.000 0.284 313 K C -2.312 174.252 176.600 -0.060 0.000 1.044 313 K CA -1.347 54.941 56.287 0.003 0.000 0.974 313 K CB 0.403 32.938 32.500 0.058 0.000 0.962 313 K HN 0.392 nan 8.250 nan 0.000 0.474 314 P HA -0.080 nan 4.420 nan 0.000 0.269 314 P C -0.627 176.657 177.300 -0.028 0.000 1.211 314 P CA 0.480 63.523 63.100 -0.096 0.000 0.781 314 P CB 0.430 32.073 31.700 -0.095 0.000 0.877 315 E N -2.368 117.836 120.200 0.006 0.000 3.547 315 E HA -0.190 4.158 4.350 -0.004 0.000 0.300 315 E C -0.560 176.025 176.600 -0.025 0.000 0.857 315 E CA 1.036 57.434 56.400 -0.003 0.000 1.039 315 E CB -1.729 27.959 29.700 -0.019 0.000 1.524 315 E HN 0.432 nan 8.360 nan 0.000 0.457 316 T N 0.847 115.383 114.554 -0.029 0.000 2.772 316 T HA 0.270 4.618 4.350 -0.004 0.000 0.288 316 T C -0.665 173.959 174.700 -0.127 0.000 0.994 316 T CA -0.637 61.365 62.100 -0.163 0.000 0.951 316 T CB 1.250 69.897 68.868 -0.368 0.000 0.933 316 T HN 0.083 nan 8.240 nan 0.000 0.447 317 D N 1.997 122.334 120.400 -0.106 0.000 2.441 317 D HA 0.180 4.818 4.640 -0.004 0.000 0.221 317 D C 0.222 176.503 176.300 -0.031 0.000 1.156 317 D CA -0.440 53.560 54.000 -0.000 0.000 0.896 317 D CB 0.271 41.075 40.800 0.007 0.000 1.028 317 D HN 0.485 nan 8.370 nan 0.000 0.509 318 Y N 2.345 122.661 120.300 0.028 0.000 2.680 318 Y HA 0.096 4.647 4.550 0.001 0.000 0.303 318 Y C 0.690 176.593 175.900 0.006 0.000 1.166 318 Y CA 0.251 58.362 58.100 0.018 0.000 1.344 318 Y CB -0.154 38.316 38.460 0.017 0.000 1.002 318 Y HN 0.329 nan 8.280 nan 0.000 0.537 319 L N 0.000 121.298 121.223 0.125 0.000 2.949 319 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 319 L CA 0.000 54.883 54.840 0.072 0.000 0.813 319 L CB 0.000 42.092 42.059 0.056 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502