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 2r87_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVRIATYAS HSALQILKGA KDEGFETIAF GSSKVKPLYT KYFPVADYFI DATA SEQUENCE EEKYPEEELL NLNAVVVPTG SFVAHLGIEL VENMKVPYFG NKRVLRWESD DATA SEQUENCE RNLERKWLKK AGIRVPEVYE DPDDIEKPVI VKPHGAKGGK GYFLAKDPED DATA SEQUENCE FWRKAEKFLG IKRKEDLKNI QIQEYVLGVP VYPHYFYSKV REELELMSID DATA SEQUENCE RRYESNVDAI GRIPAKDQLE FDMDITYTVI GNIPIVLRES LLMDVIEAGE DATA SEQUENCE RVVKAAEELM GGLWGPFCLE GVFTPDLEFV VFEISARIVA GTNIFVNGSP DATA SEQUENCE YTWLRYDRPV STGRRIAMEI REAIENDMLE KVLT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.198 55.300 -0.169 0.000 0.988 1 M CB 0.000 32.356 32.600 -0.407 0.000 1.302 2 K N 2.367 122.754 120.400 -0.023 0.000 1.991 2 K HA 0.268 4.610 4.320 0.036 0.000 0.207 2 K C -0.323 176.315 176.600 0.063 0.000 1.045 2 K CA 1.387 57.687 56.287 0.021 0.000 0.937 2 K CB 0.017 32.531 32.500 0.024 0.000 0.720 2 K HN 0.555 nan 8.250 nan 0.000 0.438 3 V N 3.299 123.276 119.914 0.106 0.000 2.599 3 V HA 0.017 4.159 4.120 0.036 0.000 0.300 3 V C 0.439 176.698 176.094 0.276 0.000 1.034 3 V CA 0.348 62.758 62.300 0.184 0.000 1.115 3 V CB 0.588 32.563 31.823 0.253 0.000 0.934 3 V HN 0.311 nan 8.190 nan 0.000 0.485 4 R N 4.454 125.073 120.500 0.199 0.000 2.604 4 R HA 0.611 4.973 4.340 0.036 0.000 0.287 4 R C -0.846 175.520 176.300 0.110 0.000 0.970 4 R CA -0.850 55.375 56.100 0.207 0.000 0.946 4 R CB 1.972 32.343 30.300 0.117 0.000 1.127 4 R HN 0.560 nan 8.270 nan 0.000 0.473 5 I N 1.966 122.565 120.570 0.048 0.000 2.331 5 I HA 0.312 4.504 4.170 0.036 0.000 0.292 5 I C -0.031 176.077 176.117 -0.015 0.000 0.998 5 I CA -0.176 61.063 61.300 -0.101 0.000 1.267 5 I CB 1.620 39.419 38.000 -0.334 0.000 1.386 5 I HN 0.615 nan 8.210 nan 0.000 0.476 6 A N 4.579 127.403 122.820 0.007 0.000 2.355 6 A HA 0.873 5.214 4.320 0.036 0.000 0.324 6 A C -0.439 177.195 177.584 0.083 0.000 1.117 6 A CA -0.474 51.628 52.037 0.109 0.000 0.785 6 A CB 1.917 21.026 19.000 0.182 0.000 1.254 6 A HN 0.563 nan 8.150 nan 0.000 0.453 7 T N 0.028 114.588 114.554 0.011 0.000 3.012 7 T HA 0.434 4.806 4.350 0.036 0.000 0.330 7 T C -1.571 172.587 174.700 -0.903 0.000 1.321 7 T CA -0.289 61.631 62.100 -0.299 0.000 1.067 7 T CB 0.650 69.387 68.868 -0.219 0.000 1.235 7 T HN 0.634 nan 8.240 nan 0.000 0.479 8 Y N 3.443 123.026 120.300 -1.196 0.000 2.620 8 Y HA 0.415 4.986 4.550 0.034 0.000 0.330 8 Y C 0.755 176.272 175.900 -0.637 0.000 1.186 8 Y CA 0.092 57.501 58.100 -1.152 0.000 1.467 8 Y CB 0.485 38.709 38.460 -0.393 0.000 1.262 8 Y HN 0.713 nan 8.280 nan 0.000 0.550 9 A N 5.476 127.628 122.820 -1.113 0.000 3.030 9 A HA 0.423 4.765 4.320 0.036 0.000 0.273 9 A C 0.130 177.529 177.584 -0.308 0.000 1.841 9 A CA 0.809 52.331 52.037 -0.858 0.000 1.479 9 A CB -0.798 17.674 19.000 -0.879 0.000 1.048 9 A HN 0.578 nan 8.150 nan 0.000 0.612 10 S N -0.711 115.009 115.700 0.033 0.000 2.636 10 S HA 0.505 4.996 4.470 0.036 0.000 0.266 10 S C 0.339 175.129 174.600 0.316 0.000 1.147 10 S CA 0.366 58.735 58.200 0.282 0.000 0.815 10 S CB 0.560 64.015 63.200 0.424 0.000 1.119 10 S HN 1.068 nan 8.310 nan 0.000 0.470 11 H N 0.808 119.976 119.070 0.165 0.000 4.988 11 H HA -0.228 4.352 4.556 0.040 0.000 0.062 11 H C 0.347 175.713 175.328 0.063 0.000 0.573 11 H CA 2.996 59.108 56.048 0.107 0.000 0.989 11 H CB -1.732 28.097 29.762 0.112 0.000 0.461 11 H HN 1.220 nan 8.280 nan 0.000 0.781 12 S N -0.639 115.121 115.700 0.100 0.000 3.078 12 S HA 0.666 5.158 4.470 0.036 0.000 0.248 12 S C 1.130 175.765 174.600 0.059 0.000 0.857 12 S CA 0.614 58.818 58.200 0.007 0.000 1.139 12 S CB 0.401 63.610 63.200 0.016 0.000 1.186 12 S HN 0.728 nan 8.310 nan 0.000 0.567 13 A N 2.149 125.038 122.820 0.115 0.000 1.930 13 A HA 0.196 4.538 4.320 0.036 0.000 0.217 13 A C 1.949 179.625 177.584 0.153 0.000 1.175 13 A CA 1.218 53.313 52.037 0.097 0.000 0.627 13 A CB -0.716 18.291 19.000 0.012 0.000 0.815 13 A HN 0.547 nan 8.150 nan 0.000 0.443 14 L N -0.842 120.489 121.223 0.179 0.000 2.017 14 L HA -0.262 4.099 4.340 0.036 0.000 0.208 14 L C 2.935 179.798 176.870 -0.011 0.000 1.073 14 L CA 1.976 56.847 54.840 0.051 0.000 0.745 14 L CB -0.576 41.371 42.059 -0.186 0.000 0.894 14 L HN 0.580 nan 8.230 nan 0.000 0.432 15 Q N 0.528 120.303 119.800 -0.042 0.000 2.084 15 Q HA -0.212 4.149 4.340 0.036 0.000 0.202 15 Q C 2.339 178.321 176.000 -0.030 0.000 0.978 15 Q CA 1.686 57.461 55.803 -0.046 0.000 0.844 15 Q CB -0.042 28.664 28.738 -0.054 0.000 0.898 15 Q HN 0.524 nan 8.270 nan 0.000 0.426 16 I N 0.693 121.250 120.570 -0.021 0.000 2.142 16 I HA -0.321 3.870 4.170 0.036 0.000 0.240 16 I C 2.309 178.398 176.117 -0.047 0.000 1.078 16 I CA 1.025 62.298 61.300 -0.045 0.000 1.343 16 I CB -0.220 37.751 38.000 -0.049 0.000 1.046 16 I HN 0.255 nan 8.210 nan 0.000 0.405 17 L N 0.306 121.524 121.223 -0.007 0.000 2.141 17 L HA -0.183 4.178 4.340 0.036 0.000 0.209 17 L C 2.543 179.434 176.870 0.036 0.000 1.094 17 L CA 0.978 55.830 54.840 0.019 0.000 0.763 17 L CB -0.568 41.531 42.059 0.067 0.000 0.908 17 L HN 0.197 nan 8.230 nan 0.000 0.437 18 K N 0.982 121.400 120.400 0.031 0.000 2.057 18 K HA -0.077 4.265 4.320 0.036 0.000 0.206 18 K C 1.952 178.558 176.600 0.010 0.000 1.050 18 K CA 1.515 57.820 56.287 0.031 0.000 0.935 18 K CB -0.737 31.776 32.500 0.022 0.000 0.715 18 K HN 0.163 nan 8.250 nan 0.000 0.439 19 G N 0.049 108.837 108.800 -0.021 0.000 2.440 19 G HA2 -0.246 3.736 3.960 0.036 0.000 0.218 19 G HA3 -0.246 3.736 3.960 0.036 0.000 0.218 19 G C 1.643 176.526 174.900 -0.028 0.000 1.154 19 G CA 1.101 46.173 45.100 -0.047 0.000 0.767 19 G HN 0.450 nan 8.290 nan 0.000 0.552 20 A N 0.601 123.401 122.820 -0.034 0.000 1.902 20 A HA 0.017 4.358 4.320 0.036 0.000 0.217 20 A C 2.241 179.928 177.584 0.173 0.000 1.181 20 A CA 2.246 54.290 52.037 0.011 0.000 0.623 20 A CB -0.390 18.553 19.000 -0.096 0.000 0.818 20 A HN 0.336 nan 8.150 nan 0.000 0.443 21 K N 0.180 120.643 120.400 0.106 0.000 2.032 21 K HA -0.171 4.171 4.320 0.036 0.000 0.209 21 K C 1.348 177.996 176.600 0.082 0.000 1.048 21 K CA 1.872 58.220 56.287 0.101 0.000 0.927 21 K CB -0.263 32.281 32.500 0.073 0.000 0.712 21 K HN 0.424 nan 8.250 nan 0.000 0.441 22 D N 0.337 120.771 120.400 0.056 0.000 2.263 22 D HA -0.116 4.545 4.640 0.036 0.000 0.208 22 D C 0.982 177.305 176.300 0.038 0.000 0.971 22 D CA 0.862 54.880 54.000 0.031 0.000 0.867 22 D CB 0.086 40.886 40.800 0.001 0.000 0.929 22 D HN 0.243 nan 8.370 nan 0.000 0.492 23 E N -0.615 119.642 120.200 0.094 0.000 2.476 23 E HA 0.223 4.594 4.350 0.036 0.000 0.196 23 E C 1.161 177.793 176.600 0.054 0.000 1.029 23 E CA 0.085 56.555 56.400 0.117 0.000 0.896 23 E CB 0.647 30.484 29.700 0.228 0.000 1.012 23 E HN 0.251 nan 8.360 nan 0.000 0.475 24 G N 1.200 110.024 108.800 0.039 0.000 2.132 24 G HA2 -0.267 3.715 3.960 0.036 0.000 0.234 24 G HA3 -0.267 3.715 3.960 0.036 0.000 0.234 24 G C -0.087 174.728 174.900 -0.142 0.000 0.989 24 G CA -0.266 44.791 45.100 -0.072 0.000 0.676 24 G HN 0.176 nan 8.290 nan 0.000 0.522 25 F N 1.307 121.259 119.950 0.004 0.000 2.385 25 F HA 0.504 5.050 4.527 0.032 0.000 0.336 25 F C 1.063 176.885 175.800 0.036 0.000 1.100 25 F CA -0.688 57.322 58.000 0.016 0.000 1.116 25 F CB 0.906 39.908 39.000 0.004 0.000 1.166 25 F HN 0.069 nan 8.300 nan 0.000 0.511 26 E N 0.920 121.263 120.200 0.239 0.000 2.383 26 E HA 0.276 4.648 4.350 0.036 0.000 0.264 26 E C -0.359 176.386 176.600 0.241 0.000 1.050 26 E CA -0.224 56.306 56.400 0.216 0.000 0.896 26 E CB 0.937 30.776 29.700 0.232 0.000 0.982 26 E HN 0.604 nan 8.360 nan 0.000 0.424 27 T N -0.474 114.212 114.554 0.221 0.000 2.887 27 T HA 0.693 5.065 4.350 0.036 0.000 0.288 27 T C -0.240 174.601 174.700 0.236 0.000 1.021 27 T CA -0.824 61.383 62.100 0.178 0.000 1.000 27 T CB 0.766 69.709 68.868 0.125 0.000 1.034 27 T HN 0.281 nan 8.240 nan 0.000 0.467 28 I N 1.523 122.190 120.570 0.162 0.000 2.498 28 I HA 0.657 4.848 4.170 0.036 0.000 0.290 28 I C -0.096 176.049 176.117 0.046 0.000 1.032 28 I CA -1.276 60.120 61.300 0.160 0.000 1.073 28 I CB 2.004 40.073 38.000 0.115 0.000 1.251 28 I HN 0.947 nan 8.210 nan 0.000 0.426 29 A N 6.356 129.132 122.820 -0.074 0.000 2.330 29 A HA 0.900 5.241 4.320 0.036 0.000 0.327 29 A C -0.961 176.231 177.584 -0.654 0.000 1.155 29 A CA -0.375 51.417 52.037 -0.409 0.000 0.803 29 A CB 0.651 19.363 19.000 -0.481 0.000 1.208 29 A HN 0.615 nan 8.150 nan 0.000 0.477 30 F N 0.493 120.013 119.950 -0.716 0.000 2.556 30 F HA 0.917 5.467 4.527 0.039 0.000 0.314 30 F C 0.307 175.658 175.800 -0.749 0.000 1.106 30 F CA -0.251 57.330 58.000 -0.699 0.000 0.911 30 F CB 1.437 40.268 39.000 -0.282 0.000 1.190 30 F HN 1.157 nan 8.300 nan 0.000 0.448 31 G N 0.623 109.115 108.800 -0.515 0.000 2.455 31 G HA2 0.299 4.281 3.960 0.036 0.000 0.223 31 G HA3 0.299 4.281 3.960 0.036 0.000 0.223 31 G C -1.514 173.370 174.900 -0.026 0.000 1.226 31 G CA -0.385 44.417 45.100 -0.497 0.000 0.948 31 G HN 0.860 nan 8.290 nan 0.000 0.478 32 S N -0.019 115.697 115.700 0.027 0.000 2.549 32 S HA 0.413 4.905 4.470 0.036 0.000 0.279 32 S C 1.955 176.693 174.600 0.229 0.000 1.321 32 S CA 0.816 59.101 58.200 0.142 0.000 1.054 32 S CB 0.938 64.200 63.200 0.103 0.000 0.899 32 S HN 1.749 nan 8.310 nan 0.000 0.497 33 S N 4.552 120.349 115.700 0.162 0.000 2.442 33 S HA -0.095 4.396 4.470 0.036 0.000 0.236 33 S C 1.490 176.086 174.600 -0.008 0.000 1.007 33 S CA 0.810 59.046 58.200 0.061 0.000 0.965 33 S CB -0.332 62.904 63.200 0.061 0.000 0.773 33 S HN 0.809 nan 8.310 nan 0.000 0.504 34 K N 0.991 121.419 120.400 0.046 0.000 2.097 34 K HA -0.035 4.307 4.320 0.036 0.000 0.206 34 K C 2.040 178.668 176.600 0.046 0.000 1.049 34 K CA 1.619 57.933 56.287 0.044 0.000 0.933 34 K CB -0.439 32.102 32.500 0.068 0.000 0.717 34 K HN 0.568 nan 8.250 nan 0.000 0.442 35 V N -1.763 118.201 119.914 0.084 0.000 3.650 35 V HA 0.081 4.223 4.120 0.036 0.000 0.271 35 V C 1.876 178.042 176.094 0.120 0.000 1.281 35 V CA 0.394 62.793 62.300 0.165 0.000 1.120 35 V CB -0.096 31.927 31.823 0.333 0.000 0.856 35 V HN 0.119 nan 8.190 nan 0.000 0.443 36 K N 1.610 121.837 120.400 -0.288 0.000 2.089 36 K HA -0.165 4.177 4.320 0.036 0.000 0.210 36 K C -0.239 176.199 176.600 -0.270 0.000 1.048 36 K CA 2.424 58.209 56.287 -0.838 0.000 0.926 36 K CB -1.172 30.665 32.500 -1.104 0.000 0.714 36 K HN 0.473 nan 8.250 nan 0.000 0.448 37 P HA -0.161 nan 4.420 nan 0.000 0.218 37 P C 1.234 178.579 177.300 0.074 0.000 1.148 37 P CA 0.846 63.915 63.100 -0.051 0.000 0.822 37 P CB 0.019 31.739 31.700 0.033 0.000 0.784 38 L N -1.749 119.545 121.223 0.120 0.000 2.079 38 L HA -0.166 4.195 4.340 0.036 0.000 0.210 38 L C 1.855 178.693 176.870 -0.054 0.000 1.081 38 L CA 1.978 56.841 54.840 0.039 0.000 0.752 38 L CB -1.054 40.835 42.059 -0.283 0.000 0.896 38 L HN -0.012 nan 8.230 nan 0.000 0.433 39 Y N -2.028 118.377 120.300 0.176 0.000 2.478 39 Y HA 0.078 4.647 4.550 0.031 0.000 0.261 39 Y C 2.095 178.080 175.900 0.142 0.000 1.127 39 Y CA 0.730 58.949 58.100 0.198 0.000 1.288 39 Y CB -0.138 38.489 38.460 0.280 0.000 1.084 39 Y HN 0.323 nan 8.280 nan 0.000 0.530 40 T N -4.175 110.473 114.554 0.157 0.000 2.954 40 T HA 0.184 4.555 4.350 0.036 0.000 0.252 40 T C 1.392 176.063 174.700 -0.049 0.000 0.983 40 T CA -0.036 62.100 62.100 0.060 0.000 0.941 40 T CB 0.384 69.261 68.868 0.015 0.000 1.141 40 T HN 0.110 nan 8.240 nan 0.000 0.500 41 K N -0.425 119.895 120.400 -0.134 0.000 2.354 41 K HA 0.256 4.598 4.320 0.036 0.000 0.210 41 K C 1.463 177.836 176.600 -0.377 0.000 1.184 41 K CA -0.052 56.047 56.287 -0.313 0.000 0.880 41 K CB 0.163 32.351 32.500 -0.519 0.000 1.328 41 K HN 0.274 nan 8.250 nan 0.000 0.466 42 Y N -0.194 119.987 120.300 -0.198 0.000 2.220 42 Y HA 0.025 4.595 4.550 0.033 0.000 0.291 42 Y C 0.349 175.802 175.900 -0.744 0.000 1.129 42 Y CA 0.680 58.508 58.100 -0.454 0.000 1.161 42 Y CB 0.284 38.469 38.460 -0.458 0.000 0.997 42 Y HN -0.081 nan 8.280 nan 0.000 0.522 43 F N 1.082 121.067 119.950 0.058 0.000 2.676 43 F HA 0.353 4.907 4.527 0.046 0.000 0.371 43 F C -2.641 173.176 175.800 0.029 0.000 1.141 43 F CA -3.085 54.927 58.000 0.020 0.000 1.133 43 F CB 0.957 39.951 39.000 -0.011 0.000 1.376 43 F HN -0.236 nan 8.300 nan 0.000 0.491 44 P HA 0.036 nan 4.420 nan 0.000 0.256 44 P C 0.678 178.055 177.300 0.127 0.000 1.688 44 P CA 0.317 63.476 63.100 0.099 0.000 1.162 44 P CB 0.683 32.401 31.700 0.029 0.000 1.870 45 V N -0.004 120.017 119.914 0.179 0.000 3.612 45 V HA 0.510 4.652 4.120 0.036 0.000 0.268 45 V C 0.806 176.995 176.094 0.160 0.000 1.365 45 V CA 0.251 62.648 62.300 0.162 0.000 1.044 45 V CB -0.194 31.734 31.823 0.175 0.000 0.820 45 V HN 0.282 nan 8.190 nan 0.000 0.444 46 A N 0.908 123.846 122.820 0.197 0.000 2.253 46 A HA 0.545 4.886 4.320 0.036 0.000 0.316 46 A C 0.612 178.273 177.584 0.128 0.000 1.327 46 A CA -0.196 51.953 52.037 0.187 0.000 0.917 46 A CB 0.384 19.545 19.000 0.269 0.000 1.162 46 A HN 0.275 nan 8.150 nan 0.000 0.535 47 D N 0.796 121.243 120.400 0.080 0.000 2.183 47 D HA -0.024 4.638 4.640 0.036 0.000 0.203 47 D C -0.484 175.649 176.300 -0.279 0.000 0.969 47 D CA 1.938 55.879 54.000 -0.099 0.000 0.842 47 D CB 0.051 40.783 40.800 -0.114 0.000 0.957 47 D HN 0.656 nan 8.370 nan 0.000 0.484 48 Y N -1.034 119.324 120.300 0.096 0.000 2.391 48 Y HA 0.379 4.950 4.550 0.034 0.000 0.341 48 Y C -0.730 175.250 175.900 0.133 0.000 0.965 48 Y CA -1.094 57.066 58.100 0.100 0.000 1.067 48 Y CB 1.552 40.046 38.460 0.057 0.000 1.199 48 Y HN -0.296 nan 8.280 nan 0.000 0.450 49 F N 4.650 124.703 119.950 0.171 0.000 2.449 49 F HA 0.674 5.221 4.527 0.033 0.000 0.342 49 F C -0.960 174.909 175.800 0.115 0.000 1.127 49 F CA -0.941 57.127 58.000 0.114 0.000 0.975 49 F CB 0.621 39.665 39.000 0.073 0.000 1.146 49 F HN 0.327 nan 8.300 nan 0.000 0.444 50 I N 5.512 126.009 120.570 -0.121 0.000 2.362 50 I HA 0.227 4.419 4.170 0.036 0.000 0.289 50 I C -0.229 175.901 176.117 0.022 0.000 0.994 50 I CA -0.505 60.808 61.300 0.022 0.000 1.158 50 I CB 1.693 39.679 38.000 -0.023 0.000 1.315 50 I HN 0.550 nan 8.210 nan 0.000 0.451 51 E N 6.258 126.579 120.200 0.203 0.000 2.261 51 E HA 0.195 4.566 4.350 0.036 0.000 0.308 51 E C -0.695 175.989 176.600 0.140 0.000 1.400 51 E CA 0.062 56.607 56.400 0.243 0.000 1.542 51 E CB 0.144 29.996 29.700 0.254 0.000 1.369 51 E HN 0.532 nan 8.360 nan 0.000 0.493 52 E N 0.305 120.572 120.200 0.110 0.000 2.356 52 E HA 0.134 4.505 4.350 0.036 0.000 0.275 52 E C 0.230 176.959 176.600 0.216 0.000 0.904 52 E CA -0.591 55.881 56.400 0.120 0.000 0.757 52 E CB 1.792 31.525 29.700 0.056 0.000 1.232 52 E HN -0.031 nan 8.360 nan 0.000 0.442 53 K N 1.344 121.898 120.400 0.256 0.000 2.026 53 K HA -0.138 4.203 4.320 0.036 0.000 0.208 53 K C -0.062 176.894 176.600 0.594 0.000 1.048 53 K CA 1.572 58.108 56.287 0.415 0.000 0.929 53 K CB 0.159 32.841 32.500 0.302 0.000 0.713 53 K HN 0.504 nan 8.250 nan 0.000 0.439 54 Y N 0.971 121.391 120.300 0.201 0.000 2.379 54 Y HA 0.303 4.874 4.550 0.035 0.000 0.342 54 Y C -2.771 173.084 175.900 -0.076 0.000 1.126 54 Y CA -2.894 55.239 58.100 0.056 0.000 1.310 54 Y CB 1.506 40.031 38.460 0.109 0.000 1.115 54 Y HN -0.001 nan 8.280 nan 0.000 0.505 55 P HA 0.196 nan 4.420 nan 0.000 0.232 55 P C 0.568 177.477 177.300 -0.651 0.000 1.814 55 P CA 0.165 62.989 63.100 -0.460 0.000 1.085 55 P CB 0.940 32.468 31.700 -0.287 0.000 1.901 56 E N 1.985 121.635 120.200 -0.917 0.000 2.049 56 E HA -0.263 4.109 4.350 0.036 0.000 0.198 56 E C 1.612 178.007 176.600 -0.342 0.000 1.007 56 E CA 1.339 57.279 56.400 -0.766 0.000 0.809 56 E CB 0.074 29.422 29.700 -0.588 0.000 0.749 56 E HN 0.424 nan 8.360 nan 0.000 0.450 57 E N 0.149 120.197 120.200 -0.252 0.000 2.051 57 E HA -0.260 4.111 4.350 0.036 0.000 0.192 57 E C 2.091 178.603 176.600 -0.147 0.000 0.991 57 E CA 1.364 57.673 56.400 -0.152 0.000 0.799 57 E CB -0.051 29.582 29.700 -0.112 0.000 0.748 57 E HN 0.300 nan 8.360 nan 0.000 0.449 58 E N 0.174 120.270 120.200 -0.173 0.000 2.110 58 E HA -0.182 4.189 4.350 0.036 0.000 0.193 58 E C 2.254 178.742 176.600 -0.188 0.000 0.988 58 E CA 0.799 57.102 56.400 -0.162 0.000 0.804 58 E CB -0.006 29.601 29.700 -0.155 0.000 0.745 58 E HN 0.286 nan 8.360 nan 0.000 0.458 59 L N 0.431 121.518 121.223 -0.227 0.000 2.083 59 L HA -0.191 4.171 4.340 0.036 0.000 0.209 59 L C 2.490 179.287 176.870 -0.122 0.000 1.083 59 L CA 0.758 55.479 54.840 -0.199 0.000 0.752 59 L CB -0.286 41.627 42.059 -0.243 0.000 0.899 59 L HN 0.254 nan 8.230 nan 0.000 0.433 60 L N -0.370 120.790 121.223 -0.105 0.000 2.056 60 L HA -0.196 4.165 4.340 0.036 0.000 0.207 60 L C 2.263 179.099 176.870 -0.056 0.000 1.078 60 L CA 0.978 55.784 54.840 -0.056 0.000 0.749 60 L CB -0.547 41.486 42.059 -0.044 0.000 0.901 60 L HN 0.359 nan 8.230 nan 0.000 0.433 61 N N 0.078 118.731 118.700 -0.078 0.000 2.309 61 N HA -0.088 4.674 4.740 0.036 0.000 0.182 61 N C 1.582 177.040 175.510 -0.086 0.000 1.018 61 N CA 1.047 54.055 53.050 -0.071 0.000 0.876 61 N CB -0.050 38.392 38.487 -0.074 0.000 0.972 61 N HN 0.341 nan 8.380 nan 0.000 0.434 62 L N 0.663 121.810 121.223 -0.126 0.000 2.611 62 L HA 0.151 4.512 4.340 0.036 0.000 0.229 62 L C -0.174 176.646 176.870 -0.083 0.000 1.137 62 L CA -0.070 54.672 54.840 -0.163 0.000 0.901 62 L CB -0.277 41.593 42.059 -0.315 0.000 1.098 62 L HN 0.056 nan 8.230 nan 0.000 0.456 63 N N 0.439 119.113 118.700 -0.042 0.000 2.727 63 N HA -0.170 4.591 4.740 0.036 0.000 0.249 63 N C 0.149 175.673 175.510 0.022 0.000 1.048 63 N CA 0.905 53.956 53.050 0.003 0.000 0.714 63 N CB -1.034 37.466 38.487 0.021 0.000 0.959 63 N HN 0.379 nan 8.380 nan 0.000 0.544 64 A N -0.390 122.430 122.820 0.001 0.000 2.340 64 A HA 0.619 4.961 4.320 0.036 0.000 0.268 64 A C 0.479 178.093 177.584 0.049 0.000 1.100 64 A CA -0.280 51.766 52.037 0.016 0.000 0.803 64 A CB 1.145 20.132 19.000 -0.021 0.000 1.043 64 A HN 0.088 nan 8.150 nan 0.000 0.488 65 V N 2.824 122.768 119.914 0.050 0.000 2.487 65 V HA 0.283 4.425 4.120 0.036 0.000 0.298 65 V C -0.229 175.883 176.094 0.030 0.000 1.028 65 V CA -0.561 61.777 62.300 0.064 0.000 0.860 65 V CB 1.653 33.517 31.823 0.068 0.000 0.991 65 V HN 0.641 nan 8.190 nan 0.000 0.427 66 V N 6.052 125.995 119.914 0.049 0.000 2.432 66 V HA 0.223 4.365 4.120 0.036 0.000 0.271 66 V C 0.172 176.178 176.094 -0.148 0.000 1.046 66 V CA -0.280 62.006 62.300 -0.023 0.000 0.945 66 V CB 1.585 33.403 31.823 -0.009 0.000 0.992 66 V HN 0.619 nan 8.190 nan 0.000 0.471 67 V N 9.335 129.145 119.914 -0.173 0.000 2.385 67 V HA 0.259 4.400 4.120 0.036 0.000 0.269 67 V C -1.889 174.022 176.094 -0.304 0.000 1.043 67 V CA -1.610 60.577 62.300 -0.189 0.000 0.906 67 V CB 1.298 33.023 31.823 -0.164 0.000 0.995 67 V HN 0.752 nan 8.190 nan 0.000 0.467 68 P HA 0.235 nan 4.420 nan 0.000 0.276 68 P C -0.014 177.208 177.300 -0.129 0.000 1.235 68 P CA 0.023 62.891 63.100 -0.387 0.000 0.772 68 P CB 0.825 32.336 31.700 -0.315 0.000 0.871 69 T N -0.518 113.997 114.554 -0.064 0.000 2.880 69 T HA 0.435 4.807 4.350 0.036 0.000 0.279 69 T C 1.754 176.409 174.700 -0.074 0.000 0.990 69 T CA -0.141 61.976 62.100 0.029 0.000 0.938 69 T CB 0.361 69.301 68.868 0.121 0.000 1.206 69 T HN 0.351 nan 8.240 nan 0.000 0.573 70 G N 0.877 109.383 108.800 -0.490 0.000 2.514 70 G HA2 -0.237 3.745 3.960 0.036 0.000 0.217 70 G HA3 -0.237 3.745 3.960 0.036 0.000 0.217 70 G C 1.583 176.336 174.900 -0.245 0.000 1.198 70 G CA 1.174 45.781 45.100 -0.821 0.000 0.780 70 G HN 0.986 nan 8.290 nan 0.000 0.565 71 S N -0.235 115.425 115.700 -0.067 0.000 2.631 71 S HA 0.182 4.674 4.470 0.036 0.000 0.217 71 S C 1.719 176.297 174.600 -0.035 0.000 0.958 71 S CA 0.262 58.469 58.200 0.012 0.000 0.920 71 S CB -0.197 63.123 63.200 0.202 0.000 0.776 71 S HN 0.297 nan 8.310 nan 0.000 0.517 72 F N 2.950 122.787 119.950 -0.188 0.000 2.102 72 F HA -0.042 4.509 4.527 0.040 0.000 0.298 72 F C 2.002 177.712 175.800 -0.152 0.000 1.105 72 F CA 1.283 59.136 58.000 -0.245 0.000 1.239 72 F CB -0.531 38.420 39.000 -0.081 0.000 0.991 72 F HN 0.116 nan 8.300 nan 0.000 0.474 73 V N 0.605 120.407 119.914 -0.188 0.000 2.427 73 V HA -0.209 3.932 4.120 0.036 0.000 0.248 73 V C 2.751 178.702 176.094 -0.238 0.000 1.051 73 V CA 1.473 63.621 62.300 -0.254 0.000 1.048 73 V CB -1.736 30.045 31.823 -0.069 0.000 0.666 73 V HN 0.474 nan 8.190 nan 0.000 0.456 74 A N -0.621 122.078 122.820 -0.201 0.000 1.865 74 A HA -0.255 4.087 4.320 0.036 0.000 0.217 74 A C 2.184 179.603 177.584 -0.276 0.000 1.191 74 A CA 1.959 53.859 52.037 -0.228 0.000 0.623 74 A CB -0.812 18.038 19.000 -0.250 0.000 0.826 74 A HN 0.636 nan 8.150 nan 0.000 0.444 75 H N -1.173 117.738 119.070 -0.265 0.000 2.326 75 H HA -0.037 4.540 4.556 0.035 0.000 0.301 75 H C 1.987 177.186 175.328 -0.216 0.000 1.081 75 H CA 1.853 57.755 56.048 -0.244 0.000 1.334 75 H CB -0.190 29.327 29.762 -0.409 0.000 1.385 75 H HN 0.360 nan 8.280 nan 0.000 0.504 76 L N -0.324 120.765 121.223 -0.223 0.000 2.270 76 L HA 0.114 4.476 4.340 0.036 0.000 0.210 76 L C 0.950 177.704 176.870 -0.193 0.000 1.104 76 L CA 1.026 55.722 54.840 -0.239 0.000 0.804 76 L CB -0.127 41.626 42.059 -0.509 0.000 0.937 76 L HN 0.436 nan 8.230 nan 0.000 0.450 77 G N -0.823 107.856 108.800 -0.202 0.000 2.721 77 G HA2 -0.245 3.737 3.960 0.036 0.000 0.686 77 G HA3 -0.245 3.737 3.960 0.036 0.000 0.686 77 G C 0.562 175.360 174.900 -0.169 0.000 1.236 77 G CA -0.092 44.918 45.100 -0.150 0.000 0.786 77 G HN 0.144 nan 8.290 nan 0.000 0.616 78 I N 0.248 120.741 120.570 -0.130 0.000 2.226 78 I HA -0.098 4.094 4.170 0.036 0.000 0.245 78 I C 2.365 178.411 176.117 -0.119 0.000 1.100 78 I CA 2.486 63.713 61.300 -0.121 0.000 1.374 78 I CB -0.034 37.912 38.000 -0.091 0.000 1.057 78 I HN 0.871 nan 8.210 nan 0.000 0.413 79 E N 0.338 120.480 120.200 -0.098 0.000 2.072 79 E HA -0.270 4.102 4.350 0.036 0.000 0.191 79 E C 2.209 178.756 176.600 -0.089 0.000 0.985 79 E CA 1.208 57.559 56.400 -0.082 0.000 0.801 79 E CB -0.093 29.572 29.700 -0.058 0.000 0.750 79 E HN 0.463 nan 8.360 nan 0.000 0.452 80 L N 0.505 121.666 121.223 -0.103 0.000 2.046 80 L HA -0.151 4.211 4.340 0.036 0.000 0.208 80 L C 2.212 178.975 176.870 -0.177 0.000 1.077 80 L CA 1.375 56.147 54.840 -0.112 0.000 0.747 80 L CB -0.408 41.583 42.059 -0.112 0.000 0.896 80 L HN 0.040 nan 8.230 nan 0.000 0.432 81 V N -0.400 119.378 119.914 -0.228 0.000 2.407 81 V HA -0.270 3.872 4.120 0.036 0.000 0.248 81 V C 2.490 178.489 176.094 -0.158 0.000 1.055 81 V CA 1.966 64.138 62.300 -0.213 0.000 1.049 81 V CB -0.653 31.041 31.823 -0.216 0.000 0.662 81 V HN 0.501 nan 8.190 nan 0.000 0.455 82 E N 0.113 120.222 120.200 -0.150 0.000 2.204 82 E HA -0.162 4.210 4.350 0.036 0.000 0.194 82 E C 1.513 178.060 176.600 -0.089 0.000 0.989 82 E CA 1.263 57.581 56.400 -0.137 0.000 0.824 82 E CB -0.117 29.515 29.700 -0.114 0.000 0.756 82 E HN 0.719 nan 8.360 nan 0.000 0.477 83 N N 0.322 118.983 118.700 -0.065 0.000 2.236 83 N HA 0.086 4.847 4.740 0.036 0.000 0.196 83 N C 0.050 175.571 175.510 0.018 0.000 1.114 83 N CA -0.314 52.723 53.050 -0.021 0.000 0.859 83 N CB 0.242 38.721 38.487 -0.012 0.000 0.982 83 N HN 0.136 nan 8.380 nan 0.000 0.493 84 M N -0.106 119.498 119.600 0.006 0.000 2.248 84 M HA 0.170 4.672 4.480 0.036 0.000 0.345 84 M C 0.484 176.867 176.300 0.138 0.000 1.243 84 M CA 0.196 55.550 55.300 0.091 0.000 1.090 84 M CB 0.866 33.450 32.600 -0.027 0.000 1.683 84 M HN -0.220 nan 8.290 nan 0.000 0.450 85 K N 2.678 123.192 120.400 0.190 0.000 2.305 85 K HA 0.181 4.522 4.320 0.036 0.000 0.199 85 K C 0.295 176.983 176.600 0.146 0.000 1.047 85 K CA 0.378 56.745 56.287 0.133 0.000 0.976 85 K CB -0.335 32.223 32.500 0.096 0.000 0.765 85 K HN 0.683 nan 8.250 nan 0.000 0.474 86 V N 4.529 124.571 119.914 0.214 0.000 2.585 86 V HA 0.038 4.179 4.120 0.036 0.000 0.296 86 V C -2.148 174.066 176.094 0.200 0.000 1.035 86 V CA -1.378 61.037 62.300 0.192 0.000 1.084 86 V CB 0.374 32.342 31.823 0.241 0.000 0.953 86 V HN 0.066 nan 8.190 nan 0.000 0.483 87 P HA 0.059 nan 4.420 nan 0.000 0.268 87 P C -1.208 176.251 177.300 0.266 0.000 1.208 87 P CA 0.238 63.460 63.100 0.204 0.000 0.777 87 P CB 0.190 31.992 31.700 0.171 0.000 0.875 88 Y N 2.784 123.169 120.300 0.142 0.000 2.326 88 Y HA 0.463 5.037 4.550 0.041 0.000 0.329 88 Y C -1.030 174.979 175.900 0.182 0.000 0.973 88 Y CA -1.482 56.699 58.100 0.134 0.000 1.162 88 Y CB 0.681 39.201 38.460 0.099 0.000 1.147 88 Y HN 0.183 nan 8.280 nan 0.000 0.456 89 F N 6.875 126.750 119.950 -0.124 0.000 2.494 89 F HA 0.536 5.087 4.527 0.041 0.000 0.369 89 F C 0.505 176.244 175.800 -0.101 0.000 1.098 89 F CA 1.381 59.377 58.000 -0.007 0.000 1.154 89 F CB -0.263 38.715 39.000 -0.036 0.000 1.103 89 F HN 0.807 nan 8.300 nan 0.000 0.549 90 G N 4.366 112.872 108.800 -0.489 0.000 2.373 90 G HA2 -0.081 3.901 3.960 0.036 0.000 0.634 90 G HA3 -0.081 3.901 3.960 0.036 0.000 0.634 90 G C -1.779 172.768 174.900 -0.589 0.000 1.267 90 G CA -0.975 43.602 45.100 -0.873 0.000 1.008 90 G HN 0.853 nan 8.290 nan 0.000 0.497 91 N N 0.220 118.358 118.700 -0.936 0.000 2.469 91 N HA 0.385 5.147 4.740 0.036 0.000 0.253 91 N C 1.236 176.553 175.510 -0.323 0.000 0.970 91 N CA -0.577 52.087 53.050 -0.644 0.000 0.940 91 N CB 1.264 39.219 38.487 -0.887 0.000 1.128 91 N HN 0.583 nan 8.380 nan 0.000 0.503 92 K N 2.262 122.460 120.400 -0.337 0.000 2.209 92 K HA -0.041 4.301 4.320 0.036 0.000 0.204 92 K C 1.178 177.635 176.600 -0.237 0.000 1.048 92 K CA 0.846 56.857 56.287 -0.460 0.000 0.940 92 K CB 0.236 32.414 32.500 -0.537 0.000 0.729 92 K HN 0.506 nan 8.250 nan 0.000 0.451 93 R N 0.544 120.943 120.500 -0.169 0.000 2.193 93 R HA -0.083 4.279 4.340 0.036 0.000 0.229 93 R C 2.101 178.381 176.300 -0.034 0.000 1.110 93 R CA 0.730 56.780 56.100 -0.084 0.000 0.988 93 R CB -0.280 29.976 30.300 -0.073 0.000 0.871 93 R HN -0.003 nan 8.270 nan 0.000 0.458 94 V N 1.405 121.239 119.914 -0.133 0.000 2.490 94 V HA -0.218 3.923 4.120 0.036 0.000 0.250 94 V C 2.228 178.362 176.094 0.067 0.000 1.061 94 V CA 1.470 63.705 62.300 -0.108 0.000 1.064 94 V CB -0.434 31.296 31.823 -0.154 0.000 0.670 94 V HN 0.308 nan 8.190 nan 0.000 0.461 95 L N 0.613 121.846 121.223 0.017 0.000 2.043 95 L HA -0.248 4.114 4.340 0.036 0.000 0.212 95 L C 2.863 179.753 176.870 0.035 0.000 1.075 95 L CA 2.360 57.216 54.840 0.027 0.000 0.752 95 L CB -0.774 41.263 42.059 -0.038 0.000 0.891 95 L HN 0.460 nan 8.230 nan 0.000 0.432 96 R N -0.822 119.684 120.500 0.011 0.000 2.115 96 R HA -0.178 4.184 4.340 0.036 0.000 0.230 96 R C 1.887 178.129 176.300 -0.096 0.000 1.111 96 R CA 1.465 57.519 56.100 -0.077 0.000 0.976 96 R CB -0.810 29.394 30.300 -0.160 0.000 0.870 96 R HN 0.306 nan 8.270 nan 0.000 0.445 97 W N 2.511 123.769 121.300 -0.070 0.000 2.467 97 W HA -0.051 4.630 4.660 0.036 0.000 0.275 97 W C 1.929 178.520 176.519 0.120 0.000 1.239 97 W CA 1.346 58.675 57.345 -0.025 0.000 1.266 97 W CB 0.146 29.485 29.460 -0.202 0.000 1.112 97 W HN 0.412 nan 8.180 nan 0.000 0.576 98 E N -0.650 119.734 120.200 0.306 0.000 2.460 98 E HA -0.010 4.362 4.350 0.036 0.000 0.200 98 E C 1.795 178.456 176.600 0.101 0.000 1.011 98 E CA 0.961 57.502 56.400 0.235 0.000 0.912 98 E CB -0.363 29.482 29.700 0.241 0.000 0.953 98 E HN 0.125 nan 8.360 nan 0.000 0.494 99 S N 0.126 115.855 115.700 0.048 0.000 2.470 99 S HA -0.050 4.442 4.470 0.036 0.000 0.225 99 S C 0.655 175.230 174.600 -0.040 0.000 1.006 99 S CA 0.163 58.355 58.200 -0.014 0.000 0.934 99 S CB 0.023 63.201 63.200 -0.038 0.000 0.778 99 S HN 0.178 nan 8.310 nan 0.000 0.517 100 D N 1.048 121.430 120.400 -0.030 0.000 2.349 100 D HA 0.329 4.991 4.640 0.036 0.000 0.232 100 D C 0.653 176.949 176.300 -0.007 0.000 1.071 100 D CA -0.451 53.522 54.000 -0.045 0.000 0.832 100 D CB 1.184 41.921 40.800 -0.105 0.000 1.086 100 D HN 0.110 nan 8.370 nan 0.000 0.504 101 R N 2.513 123.007 120.500 -0.010 0.000 2.189 101 R HA -0.040 4.322 4.340 0.036 0.000 0.223 101 R C 1.358 177.664 176.300 0.010 0.000 1.092 101 R CA 0.635 56.737 56.100 0.003 0.000 0.989 101 R CB 0.241 30.532 30.300 -0.016 0.000 0.876 101 R HN 0.479 nan 8.270 nan 0.000 0.457 102 N N 0.502 119.200 118.700 -0.004 0.000 2.207 102 N HA -0.104 4.658 4.740 0.036 0.000 0.182 102 N C 1.657 177.173 175.510 0.010 0.000 1.020 102 N CA 0.917 53.962 53.050 -0.009 0.000 0.858 102 N CB -0.003 38.464 38.487 -0.033 0.000 0.991 102 N HN 0.064 nan 8.380 nan 0.000 0.427 103 L N 2.210 123.419 121.223 -0.024 0.000 2.109 103 L HA -0.037 4.325 4.340 0.036 0.000 0.207 103 L C 2.349 179.418 176.870 0.331 0.000 1.086 103 L CA 1.235 56.077 54.840 0.003 0.000 0.760 103 L CB -0.589 41.251 42.059 -0.365 0.000 0.910 103 L HN 0.077 nan 8.230 nan 0.000 0.437 104 E N -0.394 119.957 120.200 0.252 0.000 2.049 104 E HA -0.287 4.085 4.350 0.036 0.000 0.198 104 E C 2.388 179.103 176.600 0.191 0.000 1.007 104 E CA 1.354 57.914 56.400 0.267 0.000 0.809 104 E CB -0.129 29.645 29.700 0.124 0.000 0.749 104 E HN 0.378 nan 8.360 nan 0.000 0.450 105 R N 0.942 121.508 120.500 0.110 0.000 2.092 105 R HA -0.107 4.255 4.340 0.036 0.000 0.231 105 R C 2.410 178.770 176.300 0.101 0.000 1.119 105 R CA 1.454 57.589 56.100 0.057 0.000 0.970 105 R CB -0.042 30.266 30.300 0.013 0.000 0.864 105 R HN -0.030 nan 8.270 nan 0.000 0.440 106 K N -0.470 120.031 120.400 0.168 0.000 2.097 106 K HA -0.204 4.138 4.320 0.036 0.000 0.206 106 K C 1.808 178.580 176.600 0.286 0.000 1.049 106 K CA 1.432 57.843 56.287 0.207 0.000 0.933 106 K CB -0.248 32.396 32.500 0.240 0.000 0.717 106 K HN 0.243 nan 8.250 nan 0.000 0.442 107 W N 1.671 123.045 121.300 0.123 0.000 2.407 107 W HA -0.077 4.604 4.660 0.035 0.000 0.305 107 W C 1.515 177.992 176.519 -0.070 0.000 1.196 107 W CA 0.931 58.269 57.345 -0.013 0.000 1.311 107 W CB -0.743 28.712 29.460 -0.009 0.000 1.135 107 W HN 0.013 nan 8.180 nan 0.000 0.514 108 L N 0.950 122.198 121.223 0.042 0.000 2.079 108 L HA -0.260 4.101 4.340 0.036 0.000 0.210 108 L C 2.705 179.537 176.870 -0.064 0.000 1.081 108 L CA 1.446 56.209 54.840 -0.128 0.000 0.752 108 L CB -0.810 41.156 42.059 -0.154 0.000 0.896 108 L HN -0.186 nan 8.230 nan 0.000 0.433 109 K N 0.255 120.653 120.400 -0.002 0.000 2.025 109 K HA -0.198 4.144 4.320 0.036 0.000 0.207 109 K C 2.106 178.707 176.600 0.002 0.000 1.049 109 K CA 1.231 57.513 56.287 -0.008 0.000 0.933 109 K CB -0.234 32.270 32.500 0.007 0.000 0.714 109 K HN 0.223 nan 8.250 nan 0.000 0.438 110 K N 0.901 121.324 120.400 0.038 0.000 2.097 110 K HA -0.081 4.260 4.320 0.036 0.000 0.206 110 K C 1.709 178.314 176.600 0.009 0.000 1.049 110 K CA 1.299 57.603 56.287 0.028 0.000 0.933 110 K CB -0.059 32.466 32.500 0.041 0.000 0.717 110 K HN 0.092 nan 8.250 nan 0.000 0.442 111 A N 0.318 123.144 122.820 0.009 0.000 2.235 111 A HA 0.174 4.515 4.320 0.036 0.000 0.208 111 A C 1.114 178.662 177.584 -0.060 0.000 1.172 111 A CA 0.693 52.709 52.037 -0.036 0.000 0.786 111 A CB -0.630 18.316 19.000 -0.091 0.000 0.804 111 A HN 0.532 nan 8.150 nan 0.000 0.479 112 G N -0.166 108.603 108.800 -0.051 0.000 2.305 112 G HA2 -0.215 3.766 3.960 0.036 0.000 0.287 112 G HA3 -0.215 3.766 3.960 0.036 0.000 0.287 112 G C -0.036 174.816 174.900 -0.080 0.000 1.036 112 G CA 0.396 45.463 45.100 -0.054 0.000 0.887 112 G HN 0.347 nan 8.290 nan 0.000 0.505 113 I N 0.638 121.138 120.570 -0.116 0.000 2.365 113 I HA 0.301 4.493 4.170 0.036 0.000 0.291 113 I C 0.936 176.946 176.117 -0.179 0.000 1.004 113 I CA -0.960 60.238 61.300 -0.170 0.000 1.311 113 I CB 1.030 38.887 38.000 -0.238 0.000 1.401 113 I HN 0.096 nan 8.210 nan 0.000 0.491 114 R N 5.552 125.930 120.500 -0.205 0.000 2.421 114 R HA 0.310 4.671 4.340 0.036 0.000 0.305 114 R C -0.290 175.857 176.300 -0.254 0.000 1.039 114 R CA -0.179 55.800 56.100 -0.201 0.000 1.003 114 R CB 0.295 30.478 30.300 -0.196 0.000 0.959 114 R HN 0.526 nan 8.270 nan 0.000 0.427 115 V N 0.483 120.287 119.914 -0.183 0.000 3.001 115 V HA 0.671 4.812 4.120 0.036 0.000 0.314 115 V C -2.465 173.564 176.094 -0.108 0.000 1.099 115 V CA -2.765 59.439 62.300 -0.161 0.000 0.989 115 V CB 1.937 33.683 31.823 -0.129 0.000 1.040 115 V HN 0.486 nan 8.190 nan 0.000 0.434 116 P HA 0.285 nan 4.420 nan 0.000 0.274 116 P C -0.411 176.833 177.300 -0.093 0.000 1.231 116 P CA -0.279 62.795 63.100 -0.044 0.000 0.790 116 P CB 0.434 32.139 31.700 0.008 0.000 0.951 117 E N 0.688 120.816 120.200 -0.121 0.000 2.442 117 E HA 0.135 4.507 4.350 0.036 0.000 0.262 117 E C -0.950 175.476 176.600 -0.291 0.000 1.004 117 E CA -0.110 56.149 56.400 -0.235 0.000 0.928 117 E CB 0.407 29.922 29.700 -0.309 0.000 0.937 117 E HN 0.084 nan 8.360 nan 0.000 0.446 118 V N 4.953 124.661 119.914 -0.344 0.000 2.555 118 V HA 0.260 4.402 4.120 0.036 0.000 0.302 118 V C -1.180 174.672 176.094 -0.404 0.000 1.038 118 V CA -0.558 61.579 62.300 -0.272 0.000 0.887 118 V CB 1.251 32.982 31.823 -0.153 0.000 0.991 118 V HN 0.565 nan 8.190 nan 0.000 0.434 119 Y N 2.728 122.955 120.300 -0.122 0.000 2.328 119 Y HA 0.416 4.987 4.550 0.036 0.000 0.337 119 Y C 1.191 177.005 175.900 -0.144 0.000 0.966 119 Y CA -0.576 57.441 58.100 -0.137 0.000 1.136 119 Y CB 1.596 39.944 38.460 -0.187 0.000 1.170 119 Y HN 0.587 nan 8.280 nan 0.000 0.470 120 E N 0.824 121.034 120.200 0.017 0.000 2.170 120 E HA -0.078 4.294 4.350 0.036 0.000 0.191 120 E C -0.253 176.340 176.600 -0.012 0.000 0.981 120 E CA 0.774 57.170 56.400 -0.007 0.000 0.830 120 E CB 0.293 29.989 29.700 -0.007 0.000 0.775 120 E HN 0.539 nan 8.360 nan 0.000 0.470 121 D N 0.294 120.699 120.400 0.008 0.000 2.414 121 D HA 0.154 4.816 4.640 0.036 0.000 0.232 121 D C -2.077 174.167 176.300 -0.093 0.000 1.070 121 D CA -2.546 51.455 54.000 0.002 0.000 0.839 121 D CB 1.788 42.617 40.800 0.048 0.000 1.079 121 D HN -0.260 nan 8.370 nan 0.000 0.521 122 P HA -0.018 nan 4.420 nan 0.000 0.228 122 P C 0.397 177.542 177.300 -0.258 0.000 1.151 122 P CA 0.531 63.272 63.100 -0.598 0.000 0.770 122 P CB 0.437 31.370 31.700 -1.279 0.000 0.786 123 D N -0.682 119.729 120.400 0.018 0.000 2.269 123 D HA -0.093 4.569 4.640 0.036 0.000 0.208 123 D C 1.010 177.311 176.300 0.001 0.000 0.963 123 D CA 0.951 55.002 54.000 0.085 0.000 0.864 123 D CB -0.457 40.426 40.800 0.139 0.000 0.936 123 D HN 0.179 nan 8.370 nan 0.000 0.505 124 D N 0.252 120.638 120.400 -0.024 0.000 2.349 124 D HA 0.040 4.701 4.640 0.036 0.000 0.224 124 D C 0.611 176.858 176.300 -0.089 0.000 1.029 124 D CA -0.031 53.983 54.000 0.025 0.000 0.879 124 D CB 0.306 41.195 40.800 0.149 0.000 0.906 124 D HN 0.283 nan 8.370 nan 0.000 0.528 125 I N 1.459 121.812 120.570 -0.362 0.000 2.576 125 I HA -0.054 4.137 4.170 0.036 0.000 0.288 125 I C 1.302 177.258 176.117 -0.269 0.000 1.126 125 I CA 0.508 61.421 61.300 -0.645 0.000 1.362 125 I CB 0.471 38.097 38.000 -0.623 0.000 1.419 125 I HN -0.185 nan 8.210 nan 0.000 0.533 126 E N 5.621 125.727 120.200 -0.156 0.000 2.447 126 E HA 0.062 4.434 4.350 0.036 0.000 0.204 126 E C -0.033 176.564 176.600 -0.005 0.000 0.977 126 E CA 0.149 56.536 56.400 -0.022 0.000 0.950 126 E CB 0.536 30.268 29.700 0.054 0.000 0.975 126 E HN 0.581 nan 8.360 nan 0.000 0.496 127 K N 0.409 120.800 120.400 -0.014 0.000 2.443 127 K HA 0.512 4.854 4.320 0.036 0.000 0.251 127 K C -3.085 173.507 176.600 -0.013 0.000 0.972 127 K CA -2.383 53.916 56.287 0.021 0.000 0.833 127 K CB 1.497 34.049 32.500 0.087 0.000 1.317 127 K HN -0.347 nan 8.250 nan 0.000 0.441 128 P HA -0.069 nan 4.420 nan 0.000 0.265 128 P C -0.681 176.653 177.300 0.056 0.000 1.187 128 P CA -0.390 62.714 63.100 0.006 0.000 0.766 128 P CB 0.584 32.275 31.700 -0.016 0.000 0.820 129 V N 1.014 120.945 119.914 0.028 0.000 3.102 129 V HA 0.631 4.772 4.120 0.036 0.000 0.312 129 V C -0.546 175.575 176.094 0.046 0.000 1.135 129 V CA -1.162 61.163 62.300 0.041 0.000 1.022 129 V CB 2.238 34.019 31.823 -0.069 0.000 1.056 129 V HN 0.417 nan 8.190 nan 0.000 0.436 130 I N 1.875 122.439 120.570 -0.009 0.000 2.441 130 I HA 0.701 4.893 4.170 0.036 0.000 0.295 130 I C -0.897 175.021 176.117 -0.333 0.000 0.994 130 I CA -0.828 60.392 61.300 -0.133 0.000 1.144 130 I CB 1.844 39.753 38.000 -0.152 0.000 1.314 130 I HN 0.617 nan 8.210 nan 0.000 0.445 131 V N 7.367 126.954 119.914 -0.545 0.000 2.384 131 V HA 0.394 4.535 4.120 0.036 0.000 0.287 131 V C -0.422 175.274 176.094 -0.664 0.000 1.020 131 V CA -0.703 61.212 62.300 -0.642 0.000 0.850 131 V CB 1.336 32.511 31.823 -1.080 0.000 0.987 131 V HN 0.607 nan 8.190 nan 0.000 0.436 132 K N 6.077 126.150 120.400 -0.545 0.000 2.389 132 K HA 0.453 4.795 4.320 0.036 0.000 0.261 132 K C -2.778 173.704 176.600 -0.197 0.000 1.014 132 K CA -1.740 54.184 56.287 -0.604 0.000 0.920 132 K CB 1.858 33.933 32.500 -0.709 0.000 1.149 132 K HN 0.369 nan 8.250 nan 0.000 0.444 133 P HA -0.126 nan 4.420 nan 0.000 0.268 133 P C -0.596 176.755 177.300 0.085 0.000 1.208 133 P CA -0.042 63.105 63.100 0.079 0.000 0.777 133 P CB 0.365 32.147 31.700 0.136 0.000 0.875 134 H N 2.410 121.497 119.070 0.028 0.000 3.107 134 H HA 0.016 4.594 4.556 0.037 0.000 0.301 134 H C 1.404 176.749 175.328 0.028 0.000 0.981 134 H CA 1.761 57.820 56.048 0.019 0.000 1.443 134 H CB -0.514 29.258 29.762 0.017 0.000 1.479 134 H HN 0.819 nan 8.280 nan 0.000 0.564 135 G N 3.225 111.735 108.800 -0.482 0.000 2.168 135 G HA2 -0.307 3.675 3.960 0.036 0.000 0.263 135 G HA3 -0.307 3.675 3.960 0.036 0.000 0.263 135 G C 0.469 175.298 174.900 -0.118 0.000 0.977 135 G CA 0.343 45.220 45.100 -0.372 0.000 0.659 135 G HN 0.998 nan 8.290 nan 0.000 0.533 136 A N -0.001 122.808 122.820 -0.019 0.000 2.546 136 A HA 0.505 4.846 4.320 0.036 0.000 0.243 136 A C 0.650 178.254 177.584 0.034 0.000 1.063 136 A CA 1.202 53.273 52.037 0.057 0.000 0.757 136 A CB 0.346 19.464 19.000 0.197 0.000 0.991 136 A HN 0.591 nan 8.150 nan 0.000 0.503 137 K N 1.740 122.133 120.400 -0.013 0.000 2.203 137 K HA 0.515 4.857 4.320 0.036 0.000 0.251 137 K C 0.747 177.304 176.600 -0.071 0.000 0.944 137 K CA 0.186 56.452 56.287 -0.035 0.000 0.829 137 K CB 1.191 33.664 32.500 -0.045 0.000 1.125 137 K HN 1.639 nan 8.250 nan 0.000 0.430 138 G N 1.847 110.602 108.800 -0.075 0.000 2.160 138 G HA2 -0.257 3.725 3.960 0.036 0.000 0.251 138 G HA3 -0.257 3.725 3.960 0.036 0.000 0.251 138 G C 0.677 175.451 174.900 -0.210 0.000 1.008 138 G CA 0.610 45.657 45.100 -0.089 0.000 0.724 138 G HN 1.368 nan 8.290 nan 0.000 0.514 139 G N -0.940 107.595 108.800 -0.442 0.000 2.179 139 G HA2 -0.079 3.903 3.960 0.036 0.000 0.257 139 G HA3 -0.079 3.903 3.960 0.036 0.000 0.257 139 G C 0.399 174.740 174.900 -0.932 0.000 1.010 139 G CA 1.412 45.805 45.100 -1.179 0.000 0.736 139 G HN 2.125 nan 8.290 nan 0.000 0.513 140 K N -0.845 119.317 120.400 -0.396 0.000 2.174 140 K HA 0.615 4.957 4.320 0.036 0.000 0.275 140 K C 1.375 178.002 176.600 0.044 0.000 1.015 140 K CA 0.329 56.542 56.287 -0.123 0.000 0.933 140 K CB 1.517 33.981 32.500 -0.060 0.000 1.025 140 K HN 1.462 nan 8.250 nan 0.000 0.463 141 G N 0.708 109.557 108.800 0.081 0.000 2.179 141 G HA2 -0.267 3.715 3.960 0.036 0.000 0.260 141 G HA3 -0.267 3.715 3.960 0.036 0.000 0.260 141 G C -0.558 174.508 174.900 0.277 0.000 0.977 141 G CA 0.231 45.412 45.100 0.136 0.000 0.641 141 G HN 0.529 nan 8.290 nan 0.000 0.533 142 Y N 0.512 120.839 120.300 0.046 0.000 2.497 142 Y HA 0.516 5.088 4.550 0.037 0.000 0.334 142 Y C 0.804 176.785 175.900 0.135 0.000 1.199 142 Y CA -0.774 57.340 58.100 0.024 0.000 1.425 142 Y CB 0.013 38.476 38.460 0.004 0.000 1.291 142 Y HN 0.440 nan 8.280 nan 0.000 0.562 143 F N 0.746 120.769 119.950 0.121 0.000 2.631 143 F HA 0.719 5.268 4.527 0.036 0.000 0.308 143 F C -1.942 173.936 175.800 0.130 0.000 1.097 143 F CA -1.587 56.471 58.000 0.097 0.000 0.952 143 F CB 0.918 39.916 39.000 -0.002 0.000 1.307 143 F HN 0.139 nan 8.300 nan 0.000 0.450 144 L N 2.928 124.352 121.223 0.336 0.000 2.312 144 L HA 0.803 5.165 4.340 0.036 0.000 0.281 144 L C -0.074 176.965 176.870 0.282 0.000 1.070 144 L CA -1.027 53.934 54.840 0.202 0.000 0.805 144 L CB 1.426 43.554 42.059 0.115 0.000 1.174 144 L HN 0.963 nan 8.230 nan 0.000 0.434 145 A N 2.880 125.807 122.820 0.178 0.000 2.356 145 A HA 0.470 4.812 4.320 0.036 0.000 0.310 145 A C 0.349 177.979 177.584 0.077 0.000 1.075 145 A CA -0.731 51.421 52.037 0.193 0.000 0.746 145 A CB 1.359 20.536 19.000 0.295 0.000 1.221 145 A HN 0.877 nan 8.150 nan 0.000 0.443 146 K N 0.583 121.021 120.400 0.062 0.000 2.352 146 K HA 0.223 4.564 4.320 0.036 0.000 0.194 146 K C -0.577 176.025 176.600 0.003 0.000 1.038 146 K CA 0.953 57.251 56.287 0.018 0.000 1.023 146 K CB 0.053 32.563 32.500 0.017 0.000 0.840 146 K HN 0.733 nan 8.250 nan 0.000 0.519 147 D N -1.850 118.559 120.400 0.016 0.000 2.671 147 D HA 0.167 4.829 4.640 0.036 0.000 0.273 147 D C -2.603 173.710 176.300 0.021 0.000 1.264 147 D CA -1.644 52.355 54.000 -0.001 0.000 0.788 147 D CB 1.294 42.108 40.800 0.023 0.000 1.324 147 D HN -0.360 nan 8.370 nan 0.000 0.424 148 P HA -0.188 nan 4.420 nan 0.000 0.216 148 P C 1.159 178.611 177.300 0.254 0.000 1.153 148 P CA 1.838 64.979 63.100 0.068 0.000 0.858 148 P CB 0.124 31.891 31.700 0.113 0.000 0.789 149 E N -0.139 120.196 120.200 0.226 0.000 2.072 149 E HA -0.244 4.128 4.350 0.036 0.000 0.191 149 E C 1.728 178.460 176.600 0.219 0.000 0.985 149 E CA 1.517 58.070 56.400 0.254 0.000 0.801 149 E CB -0.881 28.908 29.700 0.148 0.000 0.750 149 E HN 0.058 nan 8.360 nan 0.000 0.452 150 D N -0.495 119.997 120.400 0.154 0.000 2.178 150 D HA -0.160 4.501 4.640 0.036 0.000 0.202 150 D C 1.598 177.984 176.300 0.143 0.000 0.974 150 D CA 0.890 54.964 54.000 0.122 0.000 0.841 150 D CB -0.238 40.623 40.800 0.102 0.000 0.953 150 D HN 0.337 nan 8.370 nan 0.000 0.478 151 F N -0.496 119.456 119.950 0.003 0.000 2.075 151 F HA -0.109 4.439 4.527 0.036 0.000 0.297 151 F C 1.732 177.504 175.800 -0.047 0.000 1.113 151 F CA 1.584 59.552 58.000 -0.053 0.000 1.218 151 F CB -0.636 38.167 39.000 -0.328 0.000 0.984 151 F HN 0.018 nan 8.300 nan 0.000 0.472 152 W N 0.587 121.961 121.300 0.123 0.000 2.363 152 W HA -0.107 4.575 4.660 0.037 0.000 0.296 152 W C 2.798 179.234 176.519 -0.138 0.000 1.212 152 W CA 1.288 58.625 57.345 -0.014 0.000 1.260 152 W CB -0.467 29.064 29.460 0.118 0.000 1.131 152 W HN -0.069 nan 8.180 nan 0.000 0.530 153 R N 1.070 121.631 120.500 0.102 0.000 2.075 153 R HA -0.124 4.238 4.340 0.036 0.000 0.232 153 R C 1.888 178.063 176.300 -0.209 0.000 1.126 153 R CA 1.387 57.468 56.100 -0.033 0.000 0.963 153 R CB -0.178 30.113 30.300 -0.015 0.000 0.858 153 R HN 0.129 nan 8.270 nan 0.000 0.435 154 K N -0.534 119.694 120.400 -0.287 0.000 2.186 154 K HA 0.052 4.394 4.320 0.036 0.000 0.202 154 K C 1.938 178.108 176.600 -0.717 0.000 1.052 154 K CA 0.839 56.783 56.287 -0.571 0.000 0.965 154 K CB 0.133 32.338 32.500 -0.493 0.000 0.746 154 K HN 0.143 nan 8.250 nan 0.000 0.457 155 A N 1.556 124.049 122.820 -0.545 0.000 1.969 155 A HA -0.160 4.182 4.320 0.036 0.000 0.218 155 A C 2.032 179.504 177.584 -0.186 0.000 1.169 155 A CA 1.247 53.061 52.037 -0.373 0.000 0.635 155 A CB -0.164 18.426 19.000 -0.684 0.000 0.810 155 A HN 0.161 nan 8.150 nan 0.000 0.445 156 E N 0.017 120.116 120.200 -0.168 0.000 2.046 156 E HA -0.158 4.214 4.350 0.036 0.000 0.190 156 E C 2.062 178.561 176.600 -0.169 0.000 0.982 156 E CA 1.196 57.537 56.400 -0.097 0.000 0.800 156 E CB -0.186 29.480 29.700 -0.057 0.000 0.756 156 E HN 0.673 nan 8.360 nan 0.000 0.449 157 K N -0.421 119.783 120.400 -0.326 0.000 2.026 157 K HA -0.144 4.198 4.320 0.036 0.000 0.208 157 K C 1.957 178.314 176.600 -0.404 0.000 1.048 157 K CA 1.400 57.412 56.287 -0.459 0.000 0.929 157 K CB -0.126 31.911 32.500 -0.772 0.000 0.713 157 K HN 0.003 nan 8.250 nan 0.000 0.439 158 F N 0.072 119.883 119.950 -0.233 0.000 2.446 158 F HA 0.146 4.696 4.527 0.037 0.000 0.292 158 F C 1.709 177.469 175.800 -0.067 0.000 1.096 158 F CA 0.499 58.394 58.000 -0.175 0.000 1.438 158 F CB 0.245 39.063 39.000 -0.302 0.000 1.107 158 F HN -0.048 nan 8.300 nan 0.000 0.546 159 L N -1.884 119.402 121.223 0.104 0.000 2.993 159 L HA 0.400 4.761 4.340 0.036 0.000 0.264 159 L C 1.298 178.207 176.870 0.066 0.000 1.154 159 L CA 0.429 55.335 54.840 0.111 0.000 0.972 159 L CB 0.336 42.488 42.059 0.155 0.000 1.373 159 L HN 0.142 nan 8.230 nan 0.000 0.564 160 G N 1.901 110.717 108.800 0.027 0.000 2.198 160 G HA2 -0.262 3.719 3.960 0.036 0.000 0.257 160 G HA3 -0.262 3.719 3.960 0.036 0.000 0.257 160 G C -0.010 174.923 174.900 0.055 0.000 1.042 160 G CA -0.058 45.057 45.100 0.025 0.000 0.791 160 G HN 0.261 nan 8.290 nan 0.000 0.502 161 I N -0.710 119.906 120.570 0.075 0.000 2.353 161 I HA 0.400 4.591 4.170 0.036 0.000 0.293 161 I C 1.153 177.396 176.117 0.211 0.000 0.992 161 I CA -0.457 60.935 61.300 0.153 0.000 1.268 161 I CB 1.629 39.739 38.000 0.184 0.000 1.387 161 I HN 0.086 nan 8.210 nan 0.000 0.478 162 K N 4.808 125.331 120.400 0.206 0.000 2.424 162 K HA 0.235 4.576 4.320 0.036 0.000 0.198 162 K C 0.163 176.756 176.600 -0.011 0.000 1.190 162 K CA 0.015 56.369 56.287 0.111 0.000 0.935 162 K CB 0.631 33.144 32.500 0.021 0.000 1.087 162 K HN 0.535 nan 8.250 nan 0.000 0.524 163 R N 0.017 120.581 120.500 0.107 0.000 2.831 163 R HA 0.328 4.690 4.340 0.036 0.000 0.266 163 R C -0.191 176.323 176.300 0.358 0.000 1.051 163 R CA -0.720 55.379 56.100 -0.002 0.000 0.943 163 R CB 0.508 30.751 30.300 -0.095 0.000 1.228 163 R HN -0.214 nan 8.270 nan 0.000 0.467 164 K N 0.547 121.163 120.400 0.359 0.000 2.211 164 K HA -0.115 4.226 4.320 0.036 0.000 0.204 164 K C 1.347 178.069 176.600 0.203 0.000 1.047 164 K CA 1.591 58.095 56.287 0.363 0.000 0.935 164 K CB 0.067 32.722 32.500 0.259 0.000 0.728 164 K HN 0.480 nan 8.250 nan 0.000 0.452 165 E N 1.341 121.625 120.200 0.139 0.000 2.153 165 E HA -0.135 4.237 4.350 0.036 0.000 0.194 165 E C -0.009 176.645 176.600 0.090 0.000 0.988 165 E CA 1.151 57.604 56.400 0.088 0.000 0.811 165 E CB -0.182 29.552 29.700 0.055 0.000 0.746 165 E HN 0.372 nan 8.360 nan 0.000 0.466 166 D N -0.013 120.460 120.400 0.121 0.000 2.683 166 D HA 0.213 4.874 4.640 0.036 0.000 0.309 166 D C 0.630 177.021 176.300 0.152 0.000 1.238 166 D CA -0.043 54.023 54.000 0.110 0.000 0.936 166 D CB 0.292 41.148 40.800 0.093 0.000 1.001 166 D HN -0.034 nan 8.370 nan 0.000 0.505 167 L N 1.019 122.329 121.223 0.146 0.000 2.558 167 L HA 0.048 4.410 4.340 0.036 0.000 0.225 167 L C 0.770 177.706 176.870 0.110 0.000 1.128 167 L CA -0.101 54.835 54.840 0.160 0.000 0.868 167 L CB -0.407 41.739 42.059 0.145 0.000 1.006 167 L HN 0.305 nan 8.230 nan 0.000 0.454 168 K N 0.681 121.122 120.400 0.068 0.000 3.540 168 K HA -0.290 4.052 4.320 0.036 0.000 0.274 168 K C -0.349 176.258 176.600 0.012 0.000 0.890 168 K CA 0.780 57.082 56.287 0.024 0.000 0.701 168 K CB -2.320 30.200 32.500 0.033 0.000 1.523 168 K HN 0.498 nan 8.250 nan 0.000 0.450 169 N N -1.000 117.703 118.700 0.005 0.000 2.708 169 N HA -0.212 4.549 4.740 0.036 0.000 0.251 169 N C 0.543 176.113 175.510 0.101 0.000 1.123 169 N CA 1.788 54.854 53.050 0.027 0.000 0.739 169 N CB -1.588 36.852 38.487 -0.079 0.000 1.113 169 N HN 0.850 nan 8.380 nan 0.000 0.561 170 I N -1.876 118.744 120.570 0.083 0.000 2.696 170 I HA 0.176 4.368 4.170 0.036 0.000 0.284 170 I C 0.722 176.844 176.117 0.008 0.000 1.129 170 I CA -0.253 61.083 61.300 0.061 0.000 1.410 170 I CB 0.750 38.801 38.000 0.086 0.000 1.399 170 I HN -0.023 nan 8.210 nan 0.000 0.579 171 Q N 5.927 125.694 119.800 -0.054 0.000 2.340 171 Q HA 0.496 4.858 4.340 0.036 0.000 0.259 171 Q C -1.189 174.729 176.000 -0.137 0.000 0.964 171 Q CA -0.716 55.033 55.803 -0.090 0.000 0.900 171 Q CB 1.356 30.028 28.738 -0.110 0.000 1.228 171 Q HN 0.743 nan 8.270 nan 0.000 0.449 172 I N 3.760 124.270 120.570 -0.100 0.000 2.312 172 I HA 0.223 4.414 4.170 0.036 0.000 0.291 172 I C -0.132 175.969 176.117 -0.026 0.000 1.031 172 I CA -0.140 61.098 61.300 -0.103 0.000 1.293 172 I CB 1.245 39.150 38.000 -0.159 0.000 1.403 172 I HN 0.502 nan 8.210 nan 0.000 0.484 173 Q N 6.105 125.870 119.800 -0.060 0.000 2.321 173 Q HA 0.202 4.563 4.340 0.036 0.000 0.270 173 Q C -0.440 175.576 176.000 0.027 0.000 1.032 173 Q CA -0.769 55.006 55.803 -0.046 0.000 0.784 173 Q CB 1.997 30.638 28.738 -0.162 0.000 1.264 173 Q HN 0.607 nan 8.270 nan 0.000 0.448 174 E N 3.552 123.822 120.200 0.116 0.000 2.765 174 E HA -0.204 4.167 4.350 0.036 0.000 0.256 174 E C -1.387 175.257 176.600 0.074 0.000 0.935 174 E CA 0.340 56.836 56.400 0.160 0.000 0.954 174 E CB 0.402 30.173 29.700 0.118 0.000 0.908 174 E HN 0.563 nan 8.360 nan 0.000 0.500 175 Y N 5.026 125.326 120.300 0.000 0.000 2.531 175 Y HA 0.173 4.745 4.550 0.037 0.000 0.347 175 Y C -0.599 175.322 175.900 0.035 0.000 1.024 175 Y CA -0.562 57.524 58.100 -0.022 0.000 1.306 175 Y CB 0.570 39.025 38.460 -0.009 0.000 1.149 175 Y HN 0.258 nan 8.280 nan 0.000 0.527 176 V N 8.595 128.416 119.914 -0.155 0.000 2.408 176 V HA 0.028 4.170 4.120 0.036 0.000 0.267 176 V C -0.130 175.995 176.094 0.052 0.000 1.047 176 V CA -0.760 61.556 62.300 0.027 0.000 0.937 176 V CB 0.700 32.580 31.823 0.096 0.000 0.999 176 V HN 0.573 nan 8.190 nan 0.000 0.472 177 L N 6.306 127.659 121.223 0.218 0.000 2.433 177 L HA 0.713 5.074 4.340 0.036 0.000 0.284 177 L C 0.532 177.506 176.870 0.174 0.000 1.120 177 L CA 0.911 55.910 54.840 0.265 0.000 0.879 177 L CB -0.232 41.977 42.059 0.249 0.000 1.232 177 L HN 0.797 nan 8.230 nan 0.000 0.454 178 G N 3.281 112.184 108.800 0.173 0.000 2.601 178 G HA2 0.490 4.472 3.960 0.036 0.000 0.291 178 G HA3 0.490 4.472 3.960 0.036 0.000 0.291 178 G C -1.392 173.611 174.900 0.172 0.000 1.456 178 G CA -0.219 44.974 45.100 0.155 0.000 0.804 178 G HN 0.660 nan 8.290 nan 0.000 0.499 179 V N -0.887 119.135 119.914 0.179 0.000 2.530 179 V HA 0.604 4.745 4.120 0.036 0.000 0.282 179 V C -2.339 173.863 176.094 0.180 0.000 1.048 179 V CA -2.021 60.387 62.300 0.180 0.000 0.997 179 V CB 0.934 32.852 31.823 0.158 0.000 0.987 179 V HN 0.460 nan 8.190 nan 0.000 0.477 180 P HA 0.321 nan 4.420 nan 0.000 0.267 180 P C -0.663 176.716 177.300 0.132 0.000 1.205 180 P CA 0.187 63.376 63.100 0.149 0.000 0.765 180 P CB 0.909 32.807 31.700 0.329 0.000 0.828 181 V N 5.078 124.950 119.914 -0.070 0.000 2.760 181 V HA 0.374 4.516 4.120 0.036 0.000 0.309 181 V C -1.110 174.868 176.094 -0.192 0.000 1.077 181 V CA -0.440 61.878 62.300 0.030 0.000 0.910 181 V CB 1.961 33.869 31.823 0.141 0.000 1.008 181 V HN 0.338 nan 8.190 nan 0.000 0.424 182 Y N 4.388 124.741 120.300 0.088 0.000 2.681 182 Y HA 0.458 5.030 4.550 0.037 0.000 0.347 182 Y C -2.657 173.169 175.900 -0.122 0.000 1.029 182 Y CA -2.925 55.242 58.100 0.111 0.000 1.279 182 Y CB 1.448 40.045 38.460 0.228 0.000 1.096 182 Y HN 0.428 nan 8.280 nan 0.000 0.580 183 P HA 0.166 nan 4.420 nan 0.000 0.276 183 P C -0.881 176.187 177.300 -0.388 0.000 1.230 183 P CA -0.054 62.775 63.100 -0.452 0.000 0.776 183 P CB 0.432 31.804 31.700 -0.548 0.000 0.888 184 H N 1.801 120.638 119.070 -0.389 0.000 2.504 184 H HA 0.413 4.986 4.556 0.028 0.000 0.322 184 H C -0.428 174.633 175.328 -0.445 0.000 1.055 184 H CA -0.518 55.375 56.048 -0.258 0.000 1.231 184 H CB 0.480 30.194 29.762 -0.079 0.000 1.417 184 H HN 0.404 nan 8.280 nan 0.000 0.472 185 Y N 1.498 121.651 120.300 -0.245 0.000 2.567 185 Y HA 0.399 4.973 4.550 0.040 0.000 0.333 185 Y C -0.667 175.124 175.900 -0.181 0.000 1.106 185 Y CA -1.253 56.598 58.100 -0.415 0.000 1.157 185 Y CB 1.492 39.266 38.460 -1.144 0.000 1.277 185 Y HN 0.532 nan 8.280 nan 0.000 0.490 186 F N 1.797 121.771 119.950 0.040 0.000 2.585 186 F HA 0.379 4.938 4.527 0.054 0.000 0.319 186 F C -1.837 174.149 175.800 0.310 0.000 1.165 186 F CA -1.148 56.960 58.000 0.179 0.000 0.949 186 F CB 0.870 39.958 39.000 0.147 0.000 1.218 186 F HN 0.453 nan 8.300 nan 0.000 0.453 187 Y N 5.153 125.407 120.300 -0.075 0.000 2.353 187 Y HA 0.439 5.011 4.550 0.036 0.000 0.340 187 Y C -0.184 175.664 175.900 -0.087 0.000 0.972 187 Y CA -0.364 57.785 58.100 0.081 0.000 1.157 187 Y CB 1.208 39.797 38.460 0.215 0.000 1.157 187 Y HN 0.526 nan 8.280 nan 0.000 0.495 188 S N 6.124 121.616 115.700 -0.346 0.000 2.439 188 S HA 0.168 4.659 4.470 0.036 0.000 0.282 188 S C 1.076 175.458 174.600 -0.363 0.000 1.170 188 S CA -0.541 57.620 58.200 -0.065 0.000 1.054 188 S CB 0.567 63.863 63.200 0.160 0.000 0.956 188 S HN 0.973 nan 8.310 nan 0.000 0.490 189 K N 3.938 124.289 120.400 -0.082 0.000 2.167 189 K HA 0.001 4.342 4.320 0.036 0.000 0.203 189 K C 1.658 178.210 176.600 -0.080 0.000 1.052 189 K CA 1.026 57.262 56.287 -0.085 0.000 0.956 189 K CB -0.114 32.202 32.500 -0.306 0.000 0.735 189 K HN 0.608 nan 8.250 nan 0.000 0.451 190 V N 1.333 121.235 119.914 -0.019 0.000 2.255 190 V HA -0.249 3.893 4.120 0.036 0.000 0.247 190 V C 2.002 178.091 176.094 -0.008 0.000 1.051 190 V CA 1.925 64.229 62.300 0.006 0.000 1.018 190 V CB -0.371 31.491 31.823 0.065 0.000 0.641 190 V HN 0.317 nan 8.190 nan 0.000 0.445 191 R N -0.495 119.994 120.500 -0.017 0.000 2.317 191 R HA 0.098 4.460 4.340 0.036 0.000 0.208 191 R C 0.003 176.266 176.300 -0.061 0.000 0.914 191 R CA -0.089 55.996 56.100 -0.024 0.000 1.060 191 R CB 0.154 30.453 30.300 -0.001 0.000 1.015 191 R HN 0.388 nan 8.270 nan 0.000 0.498 192 E N 1.981 122.112 120.200 -0.115 0.000 2.197 192 E HA -0.235 4.136 4.350 0.036 0.000 0.184 192 E C -0.564 175.975 176.600 -0.103 0.000 1.439 192 E CA 1.134 57.483 56.400 -0.085 0.000 0.688 192 E CB -1.253 28.477 29.700 0.050 0.000 1.090 192 E HN 0.543 nan 8.360 nan 0.000 0.341 193 E N 0.470 120.417 120.200 -0.421 0.000 2.381 193 E HA 0.350 4.721 4.350 0.036 0.000 0.286 193 E C -1.530 174.967 176.600 -0.172 0.000 0.960 193 E CA -0.786 55.527 56.400 -0.144 0.000 0.793 193 E CB 1.439 31.111 29.700 -0.047 0.000 1.225 193 E HN 0.079 nan 8.360 nan 0.000 0.420 194 L N 3.019 124.361 121.223 0.198 0.000 2.307 194 L HA 0.476 4.838 4.340 0.036 0.000 0.282 194 L C -0.825 176.188 176.870 0.238 0.000 1.051 194 L CA 0.174 55.223 54.840 0.348 0.000 0.804 194 L CB 1.224 43.555 42.059 0.455 0.000 1.197 194 L HN 0.539 nan 8.230 nan 0.000 0.431 195 E N 3.671 124.030 120.200 0.267 0.000 2.256 195 E HA 0.427 4.799 4.350 0.036 0.000 0.267 195 E C -1.561 175.123 176.600 0.139 0.000 0.892 195 E CA -0.968 55.545 56.400 0.188 0.000 0.775 195 E CB 2.384 32.205 29.700 0.201 0.000 1.207 195 E HN 0.455 nan 8.360 nan 0.000 0.420 196 L N 3.314 124.543 121.223 0.009 0.000 2.255 196 L HA 0.198 4.560 4.340 0.036 0.000 0.289 196 L C 0.309 177.081 176.870 -0.163 0.000 1.046 196 L CA 0.072 54.795 54.840 -0.196 0.000 0.816 196 L CB 0.679 42.523 42.059 -0.357 0.000 1.197 196 L HN 0.723 nan 8.230 nan 0.000 0.427 197 M N 1.985 121.492 119.600 -0.156 0.000 2.248 197 M HA 0.184 4.685 4.480 0.036 0.000 0.265 197 M C 0.597 176.796 176.300 -0.167 0.000 1.079 197 M CA 0.869 56.122 55.300 -0.079 0.000 1.150 197 M CB -1.082 31.524 32.600 0.011 0.000 1.366 197 M HN 0.799 nan 8.290 nan 0.000 0.433 198 S N -1.157 114.361 115.700 -0.303 0.000 2.663 198 S HA 0.667 5.159 4.470 0.036 0.000 0.264 198 S C -0.945 173.265 174.600 -0.650 0.000 1.112 198 S CA -1.197 56.725 58.200 -0.463 0.000 0.823 198 S CB 1.436 64.214 63.200 -0.703 0.000 1.111 198 S HN 0.182 nan 8.310 nan 0.000 0.476 199 I N 1.420 121.656 120.570 -0.556 0.000 2.692 199 I HA 0.566 4.757 4.170 0.036 0.000 0.293 199 I C -1.642 174.424 176.117 -0.086 0.000 1.200 199 I CA -0.520 60.466 61.300 -0.523 0.000 1.036 199 I CB 2.220 40.043 38.000 -0.294 0.000 1.258 199 I HN 0.934 nan 8.210 nan 0.000 0.421 200 D N 5.011 125.426 120.400 0.025 0.000 2.592 200 D HA 0.376 5.038 4.640 0.036 0.000 0.263 200 D C -1.177 175.301 176.300 0.298 0.000 1.132 200 D CA -0.852 53.310 54.000 0.271 0.000 0.996 200 D CB 2.808 43.841 40.800 0.387 0.000 1.442 200 D HN 0.442 nan 8.370 nan 0.000 0.486 201 R N 1.133 121.774 120.500 0.234 0.000 2.337 201 R HA 0.306 4.668 4.340 0.036 0.000 0.319 201 R C -0.271 176.096 176.300 0.112 0.000 0.954 201 R CA -0.685 55.587 56.100 0.287 0.000 0.840 201 R CB 1.211 31.652 30.300 0.236 0.000 1.164 201 R HN 0.461 nan 8.270 nan 0.000 0.472 202 R N 2.990 123.420 120.500 -0.116 0.000 2.570 202 R HA -0.046 4.316 4.340 0.036 0.000 0.277 202 R C -1.147 175.236 176.300 0.139 0.000 1.039 202 R CA 0.143 56.147 56.100 -0.160 0.000 1.065 202 R CB 0.409 30.402 30.300 -0.512 0.000 0.964 202 R HN 0.451 nan 8.270 nan 0.000 0.428 203 Y N 3.432 123.721 120.300 -0.019 0.000 2.353 203 Y HA 0.284 4.856 4.550 0.036 0.000 0.340 203 Y C -0.864 175.046 175.900 0.017 0.000 0.972 203 Y CA -0.846 57.263 58.100 0.015 0.000 1.157 203 Y CB 0.892 39.351 38.460 -0.003 0.000 1.157 203 Y HN 0.635 nan 8.280 nan 0.000 0.495 204 E N 2.361 122.536 120.200 -0.042 0.000 2.288 204 E HA 0.524 4.896 4.350 0.036 0.000 0.268 204 E C -1.268 175.209 176.600 -0.204 0.000 0.885 204 E CA -0.985 55.362 56.400 -0.088 0.000 0.767 204 E CB 2.116 31.858 29.700 0.069 0.000 1.220 204 E HN 0.423 nan 8.360 nan 0.000 0.427 205 S N 0.917 116.503 115.700 -0.189 0.000 2.500 205 S HA 0.222 4.714 4.470 0.036 0.000 0.301 205 S C -0.132 174.367 174.600 -0.169 0.000 1.092 205 S CA -0.757 57.324 58.200 -0.198 0.000 1.030 205 S CB 0.536 63.619 63.200 -0.196 0.000 1.031 205 S HN 0.621 nan 8.310 nan 0.000 0.483 206 N N 4.022 122.611 118.700 -0.184 0.000 2.322 206 N HA -0.010 4.752 4.740 0.036 0.000 0.194 206 N C 1.275 176.675 175.510 -0.182 0.000 1.126 206 N CA 0.176 53.122 53.050 -0.173 0.000 0.845 206 N CB 0.007 38.409 38.487 -0.141 0.000 0.976 206 N HN 0.323 nan 8.380 nan 0.000 0.475 207 V N 0.688 120.464 119.914 -0.229 0.000 2.380 207 V HA -0.223 3.918 4.120 0.036 0.000 0.251 207 V C 0.756 176.811 176.094 -0.065 0.000 1.063 207 V CA 2.118 64.301 62.300 -0.194 0.000 1.055 207 V CB -0.357 31.289 31.823 -0.295 0.000 0.657 207 V HN 0.243 nan 8.190 nan 0.000 0.455 208 D N -0.500 119.872 120.400 -0.047 0.000 2.340 208 D HA 0.183 4.845 4.640 0.036 0.000 0.220 208 D C 1.606 177.913 176.300 0.011 0.000 1.039 208 D CA 0.990 55.010 54.000 0.035 0.000 0.866 208 D CB 0.550 41.426 40.800 0.126 0.000 0.913 208 D HN 0.590 nan 8.370 nan 0.000 0.523 209 A N 0.386 123.168 122.820 -0.064 0.000 2.140 209 A HA 0.099 4.441 4.320 0.036 0.000 0.209 209 A C 2.054 179.577 177.584 -0.100 0.000 1.181 209 A CA -0.140 51.852 52.037 -0.075 0.000 0.824 209 A CB -0.261 18.671 19.000 -0.113 0.000 0.879 209 A HN 0.281 nan 8.150 nan 0.000 0.480 210 I N -2.638 117.866 120.570 -0.110 0.000 2.546 210 I HA 0.081 4.273 4.170 0.036 0.000 0.255 210 I C 1.889 177.949 176.117 -0.095 0.000 1.163 210 I CA 1.305 62.520 61.300 -0.141 0.000 1.457 210 I CB -0.486 37.438 38.000 -0.126 0.000 1.092 210 I HN 0.080 nan 8.210 nan 0.000 0.434 211 G N 1.041 109.816 108.800 -0.043 0.000 2.559 211 G HA2 -0.087 3.895 3.960 0.036 0.000 0.216 211 G HA3 -0.087 3.895 3.960 0.036 0.000 0.216 211 G C 1.737 176.627 174.900 -0.016 0.000 1.126 211 G CA 0.038 45.130 45.100 -0.013 0.000 0.778 211 G HN 0.393 nan 8.290 nan 0.000 0.543 212 R N -0.610 119.869 120.500 -0.035 0.000 2.275 212 R HA 0.233 4.594 4.340 0.036 0.000 0.199 212 R C 0.266 176.539 176.300 -0.045 0.000 0.989 212 R CA 0.022 56.104 56.100 -0.029 0.000 1.016 212 R CB 0.125 30.410 30.300 -0.025 0.000 0.918 212 R HN 0.320 nan 8.270 nan 0.000 0.473 213 I N 2.612 123.130 120.570 -0.087 0.000 2.315 213 I HA 0.217 4.409 4.170 0.036 0.000 0.291 213 I C -2.187 173.913 176.117 -0.028 0.000 1.006 213 I CA -2.591 58.656 61.300 -0.088 0.000 1.265 213 I CB 1.274 39.127 38.000 -0.245 0.000 1.387 213 I HN -0.280 nan 8.210 nan 0.000 0.475 214 P HA 0.010 nan 4.420 nan 0.000 0.267 214 P C 0.518 177.837 177.300 0.031 0.000 1.200 214 P CA -0.031 63.083 63.100 0.023 0.000 0.772 214 P CB 0.845 32.566 31.700 0.035 0.000 0.855 215 A N 4.215 127.051 122.820 0.026 0.000 1.917 215 A HA -0.275 4.067 4.320 0.036 0.000 0.219 215 A C 1.864 179.473 177.584 0.043 0.000 1.182 215 A CA 2.289 54.344 52.037 0.030 0.000 0.633 215 A CB -1.168 17.847 19.000 0.024 0.000 0.819 215 A HN 0.716 nan 8.150 nan 0.000 0.448 216 K N -0.892 119.534 120.400 0.043 0.000 2.152 216 K HA -0.151 4.190 4.320 0.036 0.000 0.206 216 K C 0.627 177.267 176.600 0.067 0.000 1.048 216 K CA 1.670 57.985 56.287 0.047 0.000 0.933 216 K CB -0.295 32.228 32.500 0.038 0.000 0.721 216 K HN 0.368 nan 8.250 nan 0.000 0.447 217 D N 0.834 121.289 120.400 0.093 0.000 2.350 217 D HA -0.027 4.635 4.640 0.036 0.000 0.213 217 D C 1.645 178.098 176.300 0.254 0.000 1.031 217 D CA 0.402 54.495 54.000 0.155 0.000 0.861 217 D CB 0.303 41.213 40.800 0.184 0.000 0.926 217 D HN 0.398 nan 8.370 nan 0.000 0.520 218 Q N 0.266 120.171 119.800 0.175 0.000 2.172 218 Q HA 0.020 4.382 4.340 0.036 0.000 0.200 218 Q C 2.299 178.433 176.000 0.224 0.000 0.964 218 Q CA 0.527 56.443 55.803 0.188 0.000 0.855 218 Q CB 0.199 28.976 28.738 0.064 0.000 0.918 218 Q HN 0.313 nan 8.270 nan 0.000 0.444 219 L N 0.574 121.882 121.223 0.142 0.000 2.141 219 L HA -0.178 4.183 4.340 0.036 0.000 0.209 219 L C 1.729 178.651 176.870 0.087 0.000 1.094 219 L CA 1.087 55.986 54.840 0.099 0.000 0.763 219 L CB -0.370 41.723 42.059 0.057 0.000 0.908 219 L HN 0.242 nan 8.230 nan 0.000 0.437 220 E N -0.344 119.899 120.200 0.070 0.000 2.338 220 E HA -0.165 4.207 4.350 0.036 0.000 0.197 220 E C 1.734 178.246 176.600 -0.148 0.000 1.007 220 E CA 0.966 57.327 56.400 -0.065 0.000 0.849 220 E CB -0.104 29.502 29.700 -0.156 0.000 0.774 220 E HN 0.423 nan 8.360 nan 0.000 0.506 221 F N 0.935 120.887 119.950 0.004 0.000 2.664 221 F HA 0.036 4.585 4.527 0.037 0.000 0.296 221 F C 0.427 176.230 175.800 0.006 0.000 1.125 221 F CA 0.350 58.352 58.000 0.004 0.000 1.444 221 F CB 0.232 39.233 39.000 0.002 0.000 1.114 221 F HN -0.141 nan 8.300 nan 0.000 0.576 222 D N 1.307 121.801 120.400 0.157 0.000 2.803 222 D HA -0.246 4.415 4.640 0.036 0.000 0.233 222 D C -0.276 176.094 176.300 0.118 0.000 1.182 222 D CA 0.435 54.496 54.000 0.102 0.000 0.726 222 D CB -0.812 40.022 40.800 0.056 0.000 0.987 222 D HN 0.138 nan 8.370 nan 0.000 0.412 223 M N 1.321 120.994 119.600 0.122 0.000 2.194 223 M HA 0.113 4.615 4.480 0.036 0.000 0.347 223 M C 0.332 176.682 176.300 0.082 0.000 1.439 223 M CA -0.126 55.227 55.300 0.089 0.000 1.131 223 M CB 0.697 33.325 32.600 0.046 0.000 1.733 223 M HN 0.092 nan 8.290 nan 0.000 0.467 224 D N 4.115 124.561 120.400 0.077 0.000 2.316 224 D HA 0.219 4.880 4.640 0.036 0.000 0.245 224 D C -0.864 175.426 176.300 -0.016 0.000 1.171 224 D CA -0.279 53.759 54.000 0.063 0.000 0.856 224 D CB 0.623 41.458 40.800 0.057 0.000 1.090 224 D HN 0.551 nan 8.370 nan 0.000 0.476 225 I N 3.886 124.439 120.570 -0.028 0.000 2.471 225 I HA 0.200 4.392 4.170 0.036 0.000 0.286 225 I C -0.147 175.840 176.117 -0.217 0.000 1.079 225 I CA 0.213 61.432 61.300 -0.135 0.000 1.398 225 I CB 0.355 38.286 38.000 -0.115 0.000 1.403 225 I HN 0.479 nan 8.210 nan 0.000 0.530 226 T N 3.208 117.561 114.554 -0.335 0.000 2.907 226 T HA 0.441 4.813 4.350 0.036 0.000 0.292 226 T C -0.480 173.930 174.700 -0.484 0.000 1.043 226 T CA -0.464 61.464 62.100 -0.288 0.000 1.003 226 T CB 1.315 70.096 68.868 -0.146 0.000 1.084 226 T HN 0.438 nan 8.240 nan 0.000 0.483 227 Y N -0.101 120.151 120.300 -0.080 0.000 2.713 227 Y HA 0.312 4.883 4.550 0.035 0.000 0.269 227 Y C 0.984 176.819 175.900 -0.109 0.000 1.106 227 Y CA -0.927 57.120 58.100 -0.088 0.000 1.174 227 Y CB 0.064 38.448 38.460 -0.127 0.000 1.186 227 Y HN 0.638 nan 8.280 nan 0.000 0.555 228 T N 1.530 116.073 114.554 -0.018 0.000 2.867 228 T HA 0.113 4.484 4.350 0.036 0.000 0.297 228 T C 0.449 175.130 174.700 -0.031 0.000 0.989 228 T CA -0.004 62.076 62.100 -0.033 0.000 1.159 228 T CB 0.701 69.538 68.868 -0.051 0.000 0.928 228 T HN -0.065 nan 8.240 nan 0.000 0.538 229 V N 6.016 125.922 119.914 -0.013 0.000 2.479 229 V HA 0.061 4.203 4.120 0.036 0.000 0.281 229 V C 0.941 177.021 176.094 -0.023 0.000 1.031 229 V CA 0.047 62.343 62.300 -0.007 0.000 1.038 229 V CB 0.368 32.199 31.823 0.014 0.000 0.981 229 V HN 0.801 nan 8.190 nan 0.000 0.478 230 I N 3.021 123.565 120.570 -0.043 0.000 3.565 230 I HA 0.405 4.597 4.170 0.036 0.000 0.287 230 I C 1.114 177.242 176.117 0.018 0.000 1.193 230 I CA 1.124 62.394 61.300 -0.050 0.000 1.402 230 I CB -0.062 37.840 38.000 -0.164 0.000 1.284 230 I HN 0.735 nan 8.210 nan 0.000 0.454 231 G N 0.692 109.541 108.800 0.082 0.000 2.578 231 G HA2 0.376 4.357 3.960 0.036 0.000 0.302 231 G HA3 0.376 4.357 3.960 0.036 0.000 0.302 231 G C -1.505 173.456 174.900 0.102 0.000 1.243 231 G CA -0.480 44.686 45.100 0.109 0.000 0.843 231 G HN 0.053 nan 8.290 nan 0.000 0.486 232 N N -0.612 118.114 118.700 0.043 0.000 2.264 232 N HA 0.526 5.288 4.740 0.036 0.000 0.288 232 N C -1.579 173.896 175.510 -0.058 0.000 1.094 232 N CA -0.377 52.668 53.050 -0.008 0.000 0.817 232 N CB 2.768 41.227 38.487 -0.047 0.000 1.604 232 N HN 0.390 nan 8.380 nan 0.000 0.473 233 I N 2.129 122.676 120.570 -0.038 0.000 2.418 233 I HA 0.321 4.513 4.170 0.036 0.000 0.287 233 I C -2.253 173.881 176.117 0.028 0.000 1.008 233 I CA -2.048 59.213 61.300 -0.064 0.000 1.104 233 I CB 2.529 40.468 38.000 -0.101 0.000 1.264 233 I HN 0.167 nan 8.210 nan 0.000 0.438 234 P HA 0.271 nan 4.420 nan 0.000 0.271 234 P C -0.911 176.494 177.300 0.174 0.000 1.216 234 P CA 0.101 63.311 63.100 0.184 0.000 0.771 234 P CB 0.946 32.720 31.700 0.122 0.000 0.864 235 I N 0.617 121.319 120.570 0.221 0.000 3.074 235 I HA 0.753 4.944 4.170 0.036 0.000 0.310 235 I C -0.589 175.606 176.117 0.131 0.000 1.153 235 I CA -1.526 59.852 61.300 0.131 0.000 0.993 235 I CB 2.403 40.461 38.000 0.096 0.000 1.237 235 I HN 0.166 nan 8.210 nan 0.000 0.443 236 V N 1.400 121.360 119.914 0.077 0.000 2.919 236 V HA 0.648 4.790 4.120 0.036 0.000 0.316 236 V C -0.454 175.664 176.094 0.040 0.000 1.077 236 V CA -0.860 61.499 62.300 0.099 0.000 0.977 236 V CB 1.724 33.535 31.823 -0.020 0.000 1.039 236 V HN 0.812 nan 8.190 nan 0.000 0.441 237 L N 1.514 122.768 121.223 0.053 0.000 2.387 237 L HA 0.586 4.947 4.340 0.036 0.000 0.266 237 L C 0.781 177.602 176.870 -0.081 0.000 1.059 237 L CA -0.882 53.904 54.840 -0.089 0.000 0.801 237 L CB 1.267 43.213 42.059 -0.189 0.000 1.223 237 L HN 0.809 nan 8.230 nan 0.000 0.456 238 R N 1.100 121.507 120.500 -0.155 0.000 2.523 238 R HA -0.127 4.234 4.340 0.036 0.000 0.281 238 R C 1.144 177.385 176.300 -0.099 0.000 0.969 238 R CA 0.416 56.439 56.100 -0.129 0.000 1.093 238 R CB 0.376 30.571 30.300 -0.175 0.000 0.917 238 R HN 0.681 nan 8.270 nan 0.000 0.408 239 E N 2.044 122.213 120.200 -0.052 0.000 2.118 239 E HA -0.214 4.157 4.350 0.036 0.000 0.195 239 E C 1.176 177.758 176.600 -0.029 0.000 0.992 239 E CA 1.760 58.147 56.400 -0.021 0.000 0.804 239 E CB 0.073 29.766 29.700 -0.012 0.000 0.741 239 E HN 0.793 nan 8.360 nan 0.000 0.458 240 S N -0.263 115.412 115.700 -0.041 0.000 2.603 240 S HA -0.014 4.477 4.470 0.036 0.000 0.229 240 S C 1.641 176.221 174.600 -0.033 0.000 0.972 240 S CA 0.304 58.487 58.200 -0.029 0.000 0.935 240 S CB -0.126 63.060 63.200 -0.024 0.000 0.769 240 S HN 0.302 nan 8.310 nan 0.000 0.536 241 L N 0.025 121.202 121.223 -0.076 0.000 2.554 241 L HA 0.314 4.676 4.340 0.036 0.000 0.225 241 L C 1.988 178.831 176.870 -0.045 0.000 1.104 241 L CA 0.069 54.861 54.840 -0.080 0.000 0.866 241 L CB -0.309 41.570 42.059 -0.301 0.000 1.047 241 L HN 0.288 nan 8.230 nan 0.000 0.468 242 L N -0.699 120.493 121.223 -0.052 0.000 2.046 242 L HA -0.191 4.171 4.340 0.036 0.000 0.208 242 L C 2.684 179.546 176.870 -0.014 0.000 1.077 242 L CA 1.018 55.823 54.840 -0.058 0.000 0.747 242 L CB -0.373 41.665 42.059 -0.034 0.000 0.896 242 L HN 0.314 nan 8.230 nan 0.000 0.432 243 M N -0.472 119.137 119.600 0.014 0.000 2.117 243 M HA -0.228 4.273 4.480 0.036 0.000 0.262 243 M C 1.995 178.331 176.300 0.061 0.000 1.065 243 M CA 1.561 56.884 55.300 0.037 0.000 1.114 243 M CB -1.165 31.455 32.600 0.034 0.000 1.361 243 M HN 0.253 nan 8.290 nan 0.000 0.408 244 D N 0.259 120.702 120.400 0.071 0.000 2.103 244 D HA -0.133 4.529 4.640 0.036 0.000 0.190 244 D C 2.061 178.440 176.300 0.132 0.000 0.997 244 D CA 1.358 55.423 54.000 0.109 0.000 0.833 244 D CB -0.100 40.793 40.800 0.156 0.000 0.961 244 D HN 0.130 nan 8.370 nan 0.000 0.447 245 V N 0.589 120.557 119.914 0.091 0.000 2.343 245 V HA -0.207 3.934 4.120 0.036 0.000 0.247 245 V C 2.676 178.916 176.094 0.243 0.000 1.051 245 V CA 1.353 63.705 62.300 0.087 0.000 1.036 245 V CB -0.304 31.435 31.823 -0.140 0.000 0.654 245 V HN 0.273 nan 8.190 nan 0.000 0.451 246 I N -0.520 120.149 120.570 0.165 0.000 2.286 246 I HA -0.207 3.985 4.170 0.036 0.000 0.245 246 I C 2.475 178.698 176.117 0.177 0.000 1.104 246 I CA 1.466 62.898 61.300 0.220 0.000 1.397 246 I CB -0.339 37.730 38.000 0.115 0.000 1.072 246 I HN 0.354 nan 8.210 nan 0.000 0.417 247 E N 0.943 121.214 120.200 0.119 0.000 2.110 247 E HA -0.221 4.151 4.350 0.036 0.000 0.193 247 E C 2.326 178.965 176.600 0.065 0.000 0.988 247 E CA 1.223 57.673 56.400 0.083 0.000 0.804 247 E CB -0.182 29.556 29.700 0.064 0.000 0.745 247 E HN 0.511 nan 8.360 nan 0.000 0.458 248 A N 1.213 124.087 122.820 0.090 0.000 1.883 248 A HA -0.158 4.184 4.320 0.036 0.000 0.217 248 A C 2.455 180.018 177.584 -0.035 0.000 1.186 248 A CA 1.876 53.945 52.037 0.053 0.000 0.624 248 A CB -1.318 17.777 19.000 0.159 0.000 0.822 248 A HN 0.382 nan 8.150 nan 0.000 0.444 249 G N -0.530 108.228 108.800 -0.070 0.000 2.440 249 G HA2 -0.230 3.752 3.960 0.036 0.000 0.218 249 G HA3 -0.230 3.752 3.960 0.036 0.000 0.218 249 G C 1.390 176.271 174.900 -0.033 0.000 1.154 249 G CA 1.021 45.978 45.100 -0.239 0.000 0.767 249 G HN 0.512 nan 8.290 nan 0.000 0.552 250 E N 0.615 120.835 120.200 0.033 0.000 2.085 250 E HA -0.121 4.251 4.350 0.036 0.000 0.194 250 E C 2.695 179.270 176.600 -0.041 0.000 0.994 250 E CA 0.787 57.204 56.400 0.029 0.000 0.801 250 E CB -0.250 29.487 29.700 0.061 0.000 0.743 250 E HN 0.436 nan 8.360 nan 0.000 0.453 251 R N 0.287 120.760 120.500 -0.046 0.000 2.115 251 R HA -0.031 4.331 4.340 0.036 0.000 0.226 251 R C 2.532 178.782 176.300 -0.083 0.000 1.100 251 R CA 0.701 56.766 56.100 -0.058 0.000 0.980 251 R CB -0.241 30.031 30.300 -0.047 0.000 0.875 251 R HN 0.008 nan 8.270 nan 0.000 0.445 252 V N 0.609 120.436 119.914 -0.146 0.000 2.295 252 V HA -0.220 3.921 4.120 0.036 0.000 0.246 252 V C 2.325 178.347 176.094 -0.120 0.000 1.049 252 V CA 1.622 63.801 62.300 -0.201 0.000 1.024 252 V CB -0.256 31.298 31.823 -0.448 0.000 0.648 252 V HN 0.112 nan 8.190 nan 0.000 0.447 253 V N -0.106 119.649 119.914 -0.264 0.000 2.343 253 V HA -0.288 3.854 4.120 0.036 0.000 0.247 253 V C 2.399 178.340 176.094 -0.254 0.000 1.051 253 V CA 2.392 64.488 62.300 -0.339 0.000 1.036 253 V CB -0.664 30.872 31.823 -0.478 0.000 0.654 253 V HN 0.567 nan 8.190 nan 0.000 0.451 254 K N 0.366 120.659 120.400 -0.178 0.000 2.026 254 K HA -0.176 4.166 4.320 0.036 0.000 0.208 254 K C 2.205 178.728 176.600 -0.129 0.000 1.048 254 K CA 1.617 57.822 56.287 -0.136 0.000 0.929 254 K CB -0.368 32.081 32.500 -0.085 0.000 0.713 254 K HN 0.405 nan 8.250 nan 0.000 0.439 255 A N 0.992 123.760 122.820 -0.085 0.000 1.933 255 A HA -0.106 4.235 4.320 0.036 0.000 0.218 255 A C 2.305 179.718 177.584 -0.284 0.000 1.175 255 A CA 1.872 53.849 52.037 -0.099 0.000 0.628 255 A CB -0.775 18.256 19.000 0.052 0.000 0.814 255 A HN 0.506 nan 8.150 nan 0.000 0.444 256 A N -0.352 122.288 122.820 -0.300 0.000 1.972 256 A HA -0.125 4.217 4.320 0.036 0.000 0.219 256 A C 1.935 179.250 177.584 -0.448 0.000 1.169 256 A CA 2.069 53.744 52.037 -0.603 0.000 0.635 256 A CB -0.429 18.280 19.000 -0.486 0.000 0.810 256 A HN 0.541 nan 8.150 nan 0.000 0.446 257 E N 0.986 121.015 120.200 -0.285 0.000 2.077 257 E HA -0.212 4.160 4.350 0.036 0.000 0.193 257 E C 2.013 178.497 176.600 -0.193 0.000 0.989 257 E CA 1.818 58.099 56.400 -0.199 0.000 0.800 257 E CB -0.224 29.387 29.700 -0.148 0.000 0.746 257 E HN 0.777 nan 8.360 nan 0.000 0.452 258 E N 0.033 120.109 120.200 -0.207 0.000 2.158 258 E HA -0.118 4.254 4.350 0.036 0.000 0.191 258 E C 2.291 178.751 176.600 -0.233 0.000 0.982 258 E CA 0.763 57.056 56.400 -0.178 0.000 0.823 258 E CB -0.309 29.309 29.700 -0.136 0.000 0.766 258 E HN 0.350 nan 8.360 nan 0.000 0.468 259 L N 0.273 121.257 121.223 -0.398 0.000 2.202 259 L HA 0.145 4.507 4.340 0.036 0.000 0.205 259 L C 2.444 178.993 176.870 -0.535 0.000 1.083 259 L CA 0.980 55.492 54.840 -0.546 0.000 0.790 259 L CB -0.093 41.336 42.059 -1.050 0.000 0.942 259 L HN 0.193 nan 8.230 nan 0.000 0.452 260 M N -3.031 116.221 119.600 -0.580 0.000 2.621 260 M HA 0.458 4.960 4.480 0.036 0.000 0.421 260 M C 0.762 176.903 176.300 -0.265 0.000 1.180 260 M CA 0.497 55.522 55.300 -0.458 0.000 0.875 260 M CB 1.187 33.290 32.600 -0.828 0.000 1.572 260 M HN 0.048 nan 8.290 nan 0.000 0.541 261 G N 0.721 109.402 108.800 -0.198 0.000 2.148 261 G HA2 0.074 4.056 3.960 0.036 0.000 0.254 261 G HA3 0.074 4.056 3.960 0.036 0.000 0.254 261 G C 0.510 175.409 174.900 -0.002 0.000 0.981 261 G CA 0.130 45.185 45.100 -0.075 0.000 0.670 261 G HN 1.701 nan 8.290 nan 0.000 0.528 262 G N -1.914 106.813 108.800 -0.122 0.000 2.459 262 G HA2 0.423 4.405 3.960 0.036 0.000 0.685 262 G HA3 0.423 4.405 3.960 0.036 0.000 0.685 262 G C -1.031 173.779 174.900 -0.150 0.000 1.303 262 G CA -0.125 44.947 45.100 -0.046 0.000 0.907 262 G HN 1.791 nan 8.290 nan 0.000 0.632 263 L N 0.786 121.923 121.223 -0.143 0.000 2.406 263 L HA 0.937 5.298 4.340 0.036 0.000 0.270 263 L C -0.496 176.355 176.870 -0.031 0.000 0.982 263 L CA -0.817 53.875 54.840 -0.245 0.000 0.843 263 L CB 0.973 42.846 42.059 -0.310 0.000 1.225 263 L HN 1.185 nan 8.230 nan 0.000 0.412 264 W N 4.381 125.621 121.300 -0.100 0.000 2.992 264 W HA 0.958 5.638 4.660 0.032 0.000 0.342 264 W C 0.245 176.650 176.519 -0.189 0.000 1.176 264 W CA -0.377 56.957 57.345 -0.018 0.000 1.118 264 W CB 0.485 29.954 29.460 0.014 0.000 1.457 264 W HN 1.020 nan 8.180 nan 0.000 0.573 265 G N 0.697 109.390 108.800 -0.179 0.000 2.615 265 G HA2 -0.086 3.896 3.960 0.036 0.000 0.218 265 G HA3 -0.086 3.896 3.960 0.036 0.000 0.218 265 G C -2.788 171.971 174.900 -0.234 0.000 1.339 265 G CA -0.641 44.233 45.100 -0.376 0.000 0.884 265 G HN 0.660 nan 8.290 nan 0.000 0.559 266 P HA 0.585 nan 4.420 nan 0.000 0.275 266 P C -0.578 176.931 177.300 0.349 0.000 1.227 266 P CA 0.263 63.540 63.100 0.296 0.000 0.781 266 P CB 0.533 32.437 31.700 0.340 0.000 0.906 267 F N 0.204 120.279 119.950 0.208 0.000 2.741 267 F HA 0.678 5.231 4.527 0.044 0.000 0.313 267 F C -1.780 174.219 175.800 0.331 0.000 1.153 267 F CA -1.135 56.977 58.000 0.187 0.000 0.931 267 F CB 0.718 39.764 39.000 0.077 0.000 1.335 267 F HN 0.506 nan 8.300 nan 0.000 0.460 268 C N 2.581 122.141 119.300 0.434 0.000 2.698 268 C HA 0.790 5.271 4.460 0.036 0.000 0.309 268 C C -1.256 173.982 174.990 0.414 0.000 1.186 268 C CA -0.771 58.507 59.018 0.434 0.000 1.474 268 C CB 1.224 29.198 27.740 0.391 0.000 2.020 268 C HN 0.902 nan 8.230 nan 0.000 0.474 269 L N 5.402 126.905 121.223 0.465 0.000 2.276 269 L HA 0.461 4.822 4.340 0.036 0.000 0.286 269 L C -0.003 177.006 176.870 0.231 0.000 1.024 269 L CA -0.013 54.998 54.840 0.284 0.000 0.826 269 L CB 1.045 43.306 42.059 0.336 0.000 1.211 269 L HN 0.688 nan 8.230 nan 0.000 0.422 270 E N 3.014 123.261 120.200 0.078 0.000 2.167 270 E HA 0.618 4.989 4.350 0.036 0.000 0.284 270 E C 0.137 176.510 176.600 -0.377 0.000 1.016 270 E CA -0.337 56.035 56.400 -0.045 0.000 0.817 270 E CB 2.117 31.935 29.700 0.198 0.000 1.080 270 E HN 0.778 nan 8.360 nan 0.000 0.397 271 G N 1.248 109.704 108.800 -0.572 0.000 2.578 271 G HA2 0.501 4.482 3.960 0.036 0.000 0.302 271 G HA3 0.501 4.482 3.960 0.036 0.000 0.302 271 G C -1.044 173.495 174.900 -0.602 0.000 1.243 271 G CA -0.146 44.339 45.100 -1.025 0.000 0.843 271 G HN 0.491 nan 8.290 nan 0.000 0.486 272 V N -2.949 116.639 119.914 -0.543 0.000 3.078 272 V HA 0.876 5.018 4.120 0.036 0.000 0.311 272 V C -1.417 174.628 176.094 -0.082 0.000 1.138 272 V CA -1.243 60.971 62.300 -0.144 0.000 1.007 272 V CB 1.981 33.791 31.823 -0.022 0.000 1.045 272 V HN 0.655 nan 8.190 nan 0.000 0.432 273 F N 1.959 121.942 119.950 0.055 0.000 2.426 273 F HA 0.658 5.205 4.527 0.034 0.000 0.348 273 F C 1.015 176.845 175.800 0.050 0.000 1.124 273 F CA -0.076 57.961 58.000 0.062 0.000 1.008 273 F CB 2.111 41.124 39.000 0.021 0.000 1.139 273 F HN 0.926 nan 8.300 nan 0.000 0.452 274 T N 1.303 115.980 114.554 0.205 0.000 2.849 274 T HA 0.274 4.645 4.350 0.036 0.000 0.284 274 T C -1.835 172.961 174.700 0.161 0.000 1.004 274 T CA -1.761 60.428 62.100 0.147 0.000 1.021 274 T CB 1.358 70.278 68.868 0.086 0.000 1.013 274 T HN 0.280 nan 8.240 nan 0.000 0.527 275 P HA -0.079 nan 4.420 nan 0.000 0.218 275 P C 0.729 178.080 177.300 0.086 0.000 1.146 275 P CA 1.155 64.311 63.100 0.093 0.000 0.813 275 P CB -0.145 31.600 31.700 0.076 0.000 0.778 276 D N -0.922 119.532 120.400 0.090 0.000 2.370 276 D HA 0.023 4.685 4.640 0.036 0.000 0.230 276 D C 0.572 176.939 176.300 0.111 0.000 1.143 276 D CA -0.378 53.671 54.000 0.081 0.000 0.834 276 D CB -1.010 39.826 40.800 0.060 0.000 0.944 276 D HN 0.094 nan 8.370 nan 0.000 0.504 277 L N -1.228 120.099 121.223 0.173 0.000 4.291 277 L HA -0.218 4.144 4.340 0.036 0.000 0.413 277 L C 0.241 177.322 176.870 0.351 0.000 1.162 277 L CA 0.496 55.507 54.840 0.284 0.000 0.961 277 L CB -1.958 40.196 42.059 0.159 0.000 2.095 277 L HN 0.269 nan 8.230 nan 0.000 0.838 278 E N 0.702 121.019 120.200 0.196 0.000 2.283 278 E HA 0.250 4.621 4.350 0.036 0.000 0.278 278 E C -0.495 175.977 176.600 -0.213 0.000 1.027 278 E CA -0.738 55.684 56.400 0.036 0.000 0.843 278 E CB 0.818 30.512 29.700 -0.010 0.000 1.062 278 E HN 0.133 nan 8.360 nan 0.000 0.401 279 F N 6.191 125.791 119.950 -0.584 0.000 2.335 279 F HA 0.255 4.805 4.527 0.037 0.000 0.365 279 F C -1.128 174.345 175.800 -0.544 0.000 1.122 279 F CA -0.944 56.489 58.000 -0.946 0.000 1.151 279 F CB 0.404 38.853 39.000 -0.918 0.000 1.282 279 F HN 0.103 nan 8.300 nan 0.000 0.513 280 V N 6.973 126.488 119.914 -0.666 0.000 2.383 280 V HA 0.349 4.491 4.120 0.036 0.000 0.275 280 V C -0.130 175.345 176.094 -1.031 0.000 1.036 280 V CA -0.808 61.102 62.300 -0.651 0.000 0.889 280 V CB 1.131 32.735 31.823 -0.366 0.000 0.985 280 V HN 0.423 nan 8.190 nan 0.000 0.459 281 V N 5.614 124.968 119.914 -0.933 0.000 2.427 281 V HA 0.368 4.509 4.120 0.036 0.000 0.286 281 V C 0.445 176.210 176.094 -0.547 0.000 1.034 281 V CA -0.034 61.705 62.300 -0.935 0.000 0.893 281 V CB 1.303 32.654 31.823 -0.788 0.000 0.982 281 V HN 0.802 nan 8.190 nan 0.000 0.452 282 F N 1.846 121.622 119.950 -0.290 0.000 2.374 282 F HA 0.205 4.754 4.527 0.036 0.000 0.291 282 F C 1.119 176.829 175.800 -0.150 0.000 1.084 282 F CA 0.021 57.902 58.000 -0.199 0.000 1.413 282 F CB 0.574 39.479 39.000 -0.159 0.000 1.099 282 F HN 0.630 nan 8.300 nan 0.000 0.534 283 E N 0.005 120.210 120.200 0.008 0.000 2.401 283 E HA 0.387 4.759 4.350 0.036 0.000 0.280 283 E C -1.341 175.209 176.600 -0.084 0.000 1.039 283 E CA -0.836 55.548 56.400 -0.027 0.000 0.814 283 E CB 1.392 31.123 29.700 0.052 0.000 1.275 283 E HN 0.013 nan 8.360 nan 0.000 0.448 284 I N 1.889 122.362 120.570 -0.161 0.000 2.312 284 I HA 0.200 4.392 4.170 0.036 0.000 0.291 284 I C -0.029 176.066 176.117 -0.037 0.000 1.031 284 I CA -0.551 60.624 61.300 -0.209 0.000 1.293 284 I CB 1.497 39.098 38.000 -0.664 0.000 1.403 284 I HN 0.438 nan 8.210 nan 0.000 0.484 285 S N 5.779 121.531 115.700 0.086 0.000 2.415 285 S HA 0.483 4.975 4.470 0.036 0.000 0.313 285 S C 0.471 175.184 174.600 0.189 0.000 1.067 285 S CA -0.699 57.586 58.200 0.140 0.000 1.099 285 S CB 0.441 63.748 63.200 0.179 0.000 0.991 285 S HN 0.700 nan 8.310 nan 0.000 0.491 286 A N 6.079 128.996 122.820 0.162 0.000 3.077 286 A HA 0.539 4.881 4.320 0.036 0.000 0.255 286 A C 0.510 178.197 177.584 0.173 0.000 1.728 286 A CA -0.560 51.590 52.037 0.189 0.000 1.383 286 A CB -0.688 18.429 19.000 0.194 0.000 1.097 286 A HN 0.930 nan 8.150 nan 0.000 0.634 287 R N -0.870 119.752 120.500 0.204 0.000 2.752 287 R HA 0.487 4.849 4.340 0.036 0.000 0.277 287 R C -0.887 175.525 176.300 0.187 0.000 1.024 287 R CA -0.974 55.223 56.100 0.161 0.000 0.866 287 R CB 0.497 30.860 30.300 0.104 0.000 1.278 287 R HN 0.152 nan 8.270 nan 0.000 0.473 288 I N 2.616 123.288 120.570 0.171 0.000 2.668 288 I HA 0.146 4.338 4.170 0.036 0.000 0.285 288 I C -0.065 176.189 176.117 0.228 0.000 1.168 288 I CA -0.352 61.053 61.300 0.175 0.000 1.424 288 I CB 0.748 38.846 38.000 0.163 0.000 1.377 288 I HN 0.499 nan 8.210 nan 0.000 0.560 289 V N 5.017 125.020 119.914 0.148 0.000 2.850 289 V HA 0.625 4.767 4.120 0.036 0.000 0.315 289 V C 1.010 177.095 176.094 -0.016 0.000 1.064 289 V CA -0.065 62.345 62.300 0.182 0.000 0.979 289 V CB 1.212 33.100 31.823 0.108 0.000 1.039 289 V HN 0.862 nan 8.190 nan 0.000 0.452 290 A N 2.110 124.861 122.820 -0.115 0.000 2.019 290 A HA 0.057 4.398 4.320 0.036 0.000 0.219 290 A C 2.088 179.549 177.584 -0.205 0.000 1.164 290 A CA 1.901 53.733 52.037 -0.343 0.000 0.644 290 A CB -1.264 17.525 19.000 -0.352 0.000 0.805 290 A HN 1.577 nan 8.150 nan 0.000 0.449 291 G N -0.148 108.552 108.800 -0.167 0.000 2.462 291 G HA2 -0.238 3.744 3.960 0.036 0.000 0.220 291 G HA3 -0.238 3.744 3.960 0.036 0.000 0.220 291 G C 1.641 176.531 174.900 -0.017 0.000 1.121 291 G CA 1.873 46.938 45.100 -0.058 0.000 0.758 291 G HN 0.718 nan 8.290 nan 0.000 0.559 292 T N -0.869 113.544 114.554 -0.236 0.000 2.962 292 T HA -0.094 4.278 4.350 0.036 0.000 0.270 292 T C 2.060 176.793 174.700 0.055 0.000 1.088 292 T CA 1.174 63.286 62.100 0.020 0.000 1.127 292 T CB -0.278 68.549 68.868 -0.068 0.000 0.883 292 T HN 0.171 nan 8.240 nan 0.000 0.493 293 N N 1.674 120.319 118.700 -0.091 0.000 2.289 293 N HA 0.039 4.801 4.740 0.036 0.000 0.184 293 N C 1.730 177.117 175.510 -0.205 0.000 1.016 293 N CA 0.990 53.957 53.050 -0.139 0.000 0.872 293 N CB -0.433 37.948 38.487 -0.177 0.000 0.973 293 N HN 0.540 nan 8.380 nan 0.000 0.433 294 I N -0.411 119.941 120.570 -0.364 0.000 2.361 294 I HA -0.211 3.981 4.170 0.036 0.000 0.251 294 I C 0.423 176.173 176.117 -0.611 0.000 1.133 294 I CA 1.042 61.953 61.300 -0.647 0.000 1.413 294 I CB -0.285 37.006 38.000 -1.182 0.000 1.073 294 I HN -0.052 nan 8.210 nan 0.000 0.424 295 F N -0.338 119.623 119.950 0.018 0.000 2.819 295 F HA 0.214 4.720 4.527 -0.034 0.000 0.294 295 F C 1.608 177.411 175.800 0.006 0.000 1.166 295 F CA -0.235 57.787 58.000 0.037 0.000 1.374 295 F CB -0.859 38.181 39.000 0.066 0.000 0.956 295 F HN -0.245 nan 8.300 nan 0.000 0.509 296 V N 0.372 120.324 119.914 0.062 0.000 2.317 296 V HA -0.352 3.790 4.120 0.036 0.000 0.251 296 V C 1.847 177.980 176.094 0.064 0.000 1.065 296 V CA 2.127 64.444 62.300 0.029 0.000 1.049 296 V CB -0.468 31.345 31.823 -0.016 0.000 0.651 296 V HN 0.452 nan 8.190 nan 0.000 0.450 297 N N 0.031 118.806 118.700 0.124 0.000 2.455 297 N HA 0.357 5.119 4.740 0.036 0.000 0.258 297 N C 0.318 176.037 175.510 0.348 0.000 1.158 297 N CA 0.814 53.988 53.050 0.207 0.000 0.893 297 N CB -0.079 38.531 38.487 0.204 0.000 1.173 297 N HN 0.604 nan 8.380 nan 0.000 0.503 298 G N -0.463 108.446 108.800 0.181 0.000 2.828 298 G HA2 -0.155 3.827 3.960 0.036 0.000 0.463 298 G HA3 -0.155 3.827 3.960 0.036 0.000 0.463 298 G C -0.486 174.611 174.900 0.328 0.000 1.394 298 G CA -0.210 44.924 45.100 0.056 0.000 0.862 298 G HN 0.792 nan 8.290 nan 0.000 0.540 299 S N -0.813 114.995 115.700 0.180 0.000 2.671 299 S HA 0.837 5.329 4.470 0.036 0.000 0.299 299 S C -1.771 172.947 174.600 0.196 0.000 1.116 299 S CA -0.547 57.725 58.200 0.119 0.000 0.912 299 S CB 2.576 65.538 63.200 -0.396 0.000 1.130 299 S HN 0.459 nan 8.310 nan 0.000 0.501 300 P HA 0.008 nan 4.420 nan 0.000 0.223 300 P C 0.279 177.410 177.300 -0.281 0.000 1.144 300 P CA 1.140 64.164 63.100 -0.127 0.000 0.783 300 P CB -0.187 31.324 31.700 -0.316 0.000 0.771 301 Y N -0.738 119.540 120.300 -0.036 0.000 2.262 301 Y HA -0.079 4.486 4.550 0.025 0.000 0.295 301 Y C 2.672 178.573 175.900 0.003 0.000 1.121 301 Y CA 1.638 59.710 58.100 -0.047 0.000 1.144 301 Y CB -1.621 36.761 38.460 -0.128 0.000 1.043 301 Y HN -0.009 nan 8.280 nan 0.000 0.528 302 T N -3.117 111.513 114.554 0.126 0.000 2.867 302 T HA -0.243 4.128 4.350 0.036 0.000 0.268 302 T C 1.468 176.224 174.700 0.094 0.000 1.057 302 T CA 1.160 63.333 62.100 0.121 0.000 1.136 302 T CB -0.837 67.999 68.868 -0.053 0.000 0.874 302 T HN 0.438 nan 8.240 nan 0.000 0.466 303 W N 1.043 122.399 121.300 0.092 0.000 2.721 303 W HA 0.349 5.018 4.660 0.015 0.000 0.245 303 W C 1.789 178.321 176.519 0.022 0.000 1.276 303 W CA -0.364 57.017 57.345 0.059 0.000 1.342 303 W CB -0.306 29.164 29.460 0.016 0.000 1.135 303 W HN 0.246 nan 8.180 nan 0.000 0.654 304 L N 0.302 121.633 121.223 0.181 0.000 2.313 304 L HA -0.030 4.331 4.340 0.036 0.000 0.214 304 L C 2.303 179.193 176.870 0.033 0.000 1.119 304 L CA 1.177 56.070 54.840 0.088 0.000 0.809 304 L CB -0.284 41.806 42.059 0.051 0.000 0.933 304 L HN 0.068 nan 8.230 nan 0.000 0.449 305 R N -2.958 117.529 120.500 -0.021 0.000 2.541 305 R HA 0.178 4.539 4.340 0.036 0.000 0.332 305 R C -0.494 175.568 176.300 -0.397 0.000 0.951 305 R CA -0.346 55.630 56.100 -0.207 0.000 1.136 305 R CB 0.264 30.388 30.300 -0.293 0.000 1.449 305 R HN -0.001 nan 8.270 nan 0.000 0.531 306 Y N 1.215 121.473 120.300 -0.070 0.000 2.562 306 Y HA 0.232 4.827 4.550 0.074 0.000 0.343 306 Y C 0.312 176.166 175.900 -0.076 0.000 1.025 306 Y CA -1.283 56.736 58.100 -0.135 0.000 1.082 306 Y CB 1.684 39.967 38.460 -0.295 0.000 1.264 306 Y HN 0.028 nan 8.280 nan 0.000 0.478 307 D N -0.611 119.870 120.400 0.136 0.000 2.349 307 D HA 0.068 4.729 4.640 0.036 0.000 0.214 307 D C 0.023 176.417 176.300 0.158 0.000 1.063 307 D CA 0.033 54.144 54.000 0.185 0.000 0.847 307 D CB 0.264 41.147 40.800 0.138 0.000 0.933 307 D HN 0.584 nan 8.370 nan 0.000 0.513 308 R N -0.654 119.749 120.500 -0.161 0.000 2.836 308 R HA 0.571 4.932 4.340 0.036 0.000 0.269 308 R C -3.151 172.670 176.300 -0.800 0.000 1.010 308 R CA -1.877 54.070 56.100 -0.256 0.000 0.930 308 R CB 0.598 30.831 30.300 -0.112 0.000 1.218 308 R HN -0.260 nan 8.270 nan 0.000 0.473 309 P HA 0.084 nan 4.420 nan 0.000 0.271 309 P C -0.639 176.397 177.300 -0.440 0.000 1.226 309 P CA -0.258 62.566 63.100 -0.458 0.000 0.765 309 P CB 1.049 32.772 31.700 0.039 0.000 0.835 310 V N 3.583 123.174 119.914 -0.538 0.000 2.380 310 V HA 0.202 4.344 4.120 0.036 0.000 0.286 310 V C 0.739 176.654 176.094 -0.299 0.000 1.015 310 V CA -0.458 61.539 62.300 -0.505 0.000 0.834 310 V CB 1.294 32.561 31.823 -0.925 0.000 1.009 310 V HN 0.681 nan 8.190 nan 0.000 0.428 311 S N 2.824 118.413 115.700 -0.184 0.000 2.669 311 S HA 0.282 4.774 4.470 0.036 0.000 0.270 311 S C 1.245 175.775 174.600 -0.117 0.000 1.225 311 S CA 0.062 58.216 58.200 -0.075 0.000 0.991 311 S CB 1.405 64.589 63.200 -0.026 0.000 0.987 311 S HN 0.580 nan 8.310 nan 0.000 0.552 312 T N 1.419 115.950 114.554 -0.039 0.000 2.720 312 T HA -0.015 4.357 4.350 0.036 0.000 0.268 312 T C 2.046 176.711 174.700 -0.059 0.000 1.037 312 T CA 1.795 63.878 62.100 -0.028 0.000 1.144 312 T CB -1.193 67.719 68.868 0.074 0.000 0.864 312 T HN 0.854 nan 8.240 nan 0.000 0.444 313 G N 1.172 109.943 108.800 -0.049 0.000 2.446 313 G HA2 -0.284 3.698 3.960 0.036 0.000 0.217 313 G HA3 -0.284 3.698 3.960 0.036 0.000 0.217 313 G C 1.586 176.408 174.900 -0.131 0.000 1.168 313 G CA 0.878 45.934 45.100 -0.073 0.000 0.771 313 G HN 0.406 nan 8.290 nan 0.000 0.551 314 R N -0.080 120.334 120.500 -0.144 0.000 2.081 314 R HA -0.048 4.314 4.340 0.036 0.000 0.235 314 R C 2.648 178.802 176.300 -0.243 0.000 1.131 314 R CA 1.344 57.340 56.100 -0.173 0.000 0.960 314 R CB -0.174 30.018 30.300 -0.181 0.000 0.856 314 R HN 0.236 nan 8.270 nan 0.000 0.436 315 R N 0.842 121.146 120.500 -0.327 0.000 2.096 315 R HA -0.054 4.307 4.340 0.036 0.000 0.235 315 R C 1.959 177.946 176.300 -0.523 0.000 1.127 315 R CA 1.471 57.263 56.100 -0.514 0.000 0.968 315 R CB -0.484 29.387 30.300 -0.716 0.000 0.861 315 R HN 0.311 nan 8.270 nan 0.000 0.440 316 I N -0.135 120.247 120.570 -0.314 0.000 2.179 316 I HA -0.244 3.948 4.170 0.036 0.000 0.242 316 I C 2.272 178.166 176.117 -0.372 0.000 1.088 316 I CA 1.433 62.596 61.300 -0.228 0.000 1.357 316 I CB -0.416 37.458 38.000 -0.209 0.000 1.051 316 I HN 0.268 nan 8.210 nan 0.000 0.409 317 A N 0.439 123.070 122.820 -0.316 0.000 1.930 317 A HA -0.203 4.139 4.320 0.036 0.000 0.217 317 A C 2.341 179.887 177.584 -0.063 0.000 1.175 317 A CA 1.488 53.346 52.037 -0.299 0.000 0.627 317 A CB -0.567 18.310 19.000 -0.204 0.000 0.815 317 A HN 0.321 nan 8.150 nan 0.000 0.443 318 M N -1.126 118.426 119.600 -0.080 0.000 2.080 318 M HA -0.209 4.293 4.480 0.036 0.000 0.260 318 M C 2.182 178.499 176.300 0.028 0.000 1.068 318 M CA 2.143 57.428 55.300 -0.025 0.000 1.109 318 M CB -0.324 32.210 32.600 -0.109 0.000 1.342 318 M HN 0.555 nan 8.290 nan 0.000 0.405 319 E N 0.989 121.201 120.200 0.019 0.000 2.051 319 E HA -0.165 4.207 4.350 0.036 0.000 0.192 319 E C 1.619 178.316 176.600 0.160 0.000 0.991 319 E CA 1.563 58.066 56.400 0.172 0.000 0.799 319 E CB -0.276 29.700 29.700 0.459 0.000 0.748 319 E HN 0.507 nan 8.360 nan 0.000 0.449 320 I N 0.187 120.781 120.570 0.039 0.000 2.179 320 I HA -0.256 3.936 4.170 0.036 0.000 0.242 320 I C 2.777 179.040 176.117 0.244 0.000 1.088 320 I CA 1.384 62.737 61.300 0.087 0.000 1.357 320 I CB -0.379 37.526 38.000 -0.158 0.000 1.051 320 I HN 0.130 nan 8.210 nan 0.000 0.409 321 R N 1.371 122.070 120.500 0.332 0.000 2.080 321 R HA -0.221 4.140 4.340 0.036 0.000 0.236 321 R C 2.143 178.521 176.300 0.130 0.000 1.137 321 R CA 1.979 58.235 56.100 0.261 0.000 0.943 321 R CB -0.212 30.212 30.300 0.207 0.000 0.846 321 R HN 0.382 nan 8.270 nan 0.000 0.431 322 E N -0.188 120.079 120.200 0.112 0.000 2.110 322 E HA -0.182 4.189 4.350 0.036 0.000 0.193 322 E C 1.968 178.617 176.600 0.081 0.000 0.988 322 E CA 1.024 57.472 56.400 0.080 0.000 0.804 322 E CB -0.105 29.640 29.700 0.076 0.000 0.745 322 E HN 0.516 nan 8.360 nan 0.000 0.458 323 A N 1.338 124.223 122.820 0.109 0.000 1.883 323 A HA -0.196 4.146 4.320 0.036 0.000 0.217 323 A C 2.177 179.810 177.584 0.082 0.000 1.186 323 A CA 1.215 53.310 52.037 0.097 0.000 0.624 323 A CB -0.623 18.457 19.000 0.133 0.000 0.822 323 A HN 0.138 nan 8.150 nan 0.000 0.444 324 I N -0.420 120.209 120.570 0.098 0.000 2.179 324 I HA -0.272 3.920 4.170 0.036 0.000 0.242 324 I C 2.411 178.555 176.117 0.044 0.000 1.088 324 I CA 1.775 63.120 61.300 0.075 0.000 1.357 324 I CB -0.506 37.544 38.000 0.084 0.000 1.051 324 I HN 0.398 nan 8.210 nan 0.000 0.409 325 E N 0.561 120.784 120.200 0.039 0.000 2.204 325 E HA -0.135 4.236 4.350 0.036 0.000 0.194 325 E C 1.248 177.861 176.600 0.022 0.000 0.989 325 E CA 0.842 57.255 56.400 0.022 0.000 0.824 325 E CB -0.199 29.512 29.700 0.017 0.000 0.756 325 E HN 0.576 nan 8.360 nan 0.000 0.477 326 N N 0.951 119.668 118.700 0.028 0.000 2.270 326 N HA -0.046 4.715 4.740 0.036 0.000 0.198 326 N C -0.579 174.942 175.510 0.018 0.000 1.117 326 N CA -0.125 52.938 53.050 0.021 0.000 0.845 326 N CB 0.418 38.918 38.487 0.022 0.000 0.980 326 N HN -0.023 nan 8.380 nan 0.000 0.486 327 D N 1.382 121.796 120.400 0.023 0.000 2.689 327 D HA -0.185 4.476 4.640 0.036 0.000 0.237 327 D C 0.219 176.530 176.300 0.018 0.000 1.148 327 D CA 0.816 54.829 54.000 0.021 0.000 0.656 327 D CB -0.864 39.944 40.800 0.015 0.000 1.050 327 D HN 0.518 nan 8.370 nan 0.000 0.426 328 M N -2.322 117.292 119.600 0.023 0.000 3.039 328 M HA 0.243 4.745 4.480 0.036 0.000 0.442 328 M C 0.819 177.132 176.300 0.021 0.000 1.408 328 M CA -0.704 54.602 55.300 0.009 0.000 0.804 328 M CB 0.224 32.819 32.600 -0.009 0.000 1.471 328 M HN 0.006 nan 8.290 nan 0.000 0.516 329 L N 2.898 124.152 121.223 0.052 0.000 2.079 329 L HA -0.170 4.192 4.340 0.036 0.000 0.210 329 L C 2.787 179.707 176.870 0.083 0.000 1.081 329 L CA 2.591 57.483 54.840 0.088 0.000 0.752 329 L CB -0.452 41.669 42.059 0.103 0.000 0.896 329 L HN 0.663 nan 8.230 nan 0.000 0.433 330 E N -0.657 119.575 120.200 0.053 0.000 2.265 330 E HA -0.242 4.130 4.350 0.036 0.000 0.196 330 E C 1.557 178.164 176.600 0.012 0.000 0.996 330 E CA 1.054 57.484 56.400 0.050 0.000 0.832 330 E CB -0.455 29.267 29.700 0.037 0.000 0.756 330 E HN 0.497 nan 8.360 nan 0.000 0.491 331 K N 1.011 121.379 120.400 -0.054 0.000 2.288 331 K HA -0.003 4.338 4.320 0.036 0.000 0.201 331 K C 2.129 178.489 176.600 -0.401 0.000 1.048 331 K CA 1.183 57.353 56.287 -0.195 0.000 0.956 331 K CB 0.133 32.510 32.500 -0.204 0.000 0.746 331 K HN 0.311 nan 8.250 nan 0.000 0.461 332 V N -1.903 117.900 119.914 -0.185 0.000 3.621 332 V HA 0.289 4.431 4.120 0.036 0.000 0.285 332 V C 0.547 176.879 176.094 0.396 0.000 1.346 332 V CA -0.188 62.032 62.300 -0.133 0.000 1.104 332 V CB -0.406 31.492 31.823 0.124 0.000 0.913 332 V HN -0.070 nan 8.190 nan 0.000 0.432 333 L N 1.807 123.217 121.223 0.312 0.000 2.346 333 L HA 0.795 5.157 4.340 0.036 0.000 0.274 333 L C 0.241 177.312 176.870 0.335 0.000 1.007 333 L CA -0.154 54.899 54.840 0.355 0.000 0.818 333 L CB 2.137 44.354 42.059 0.263 0.000 1.284 333 L HN 0.350 nan 8.230 nan 0.000 0.424 334 T N 0.000 114.753 114.554 0.332 0.000 3.816 334 T HA 0.000 4.372 4.350 0.036 0.000 0.228 334 T CA 0.000 62.225 62.100 0.209 0.000 1.349 334 T CB 0.000 68.949 68.868 0.135 0.000 0.612 334 T HN 0.000 nan 8.240 nan 0.000 0.658