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 2nz2_1_A DATA FIRST_RESID 4 DATA SEQUENCE KGSVVLAYSG GLDTSCILVW LKEQGYDVIA YLANIGQKED FEEARKKALK DATA SEQUENCE LGAKKVFIED VSREFVEEFI WPAIQSSALY EDRYLLGTSL ARPCIARKQV DATA SEQUENCE EIAQREGAKY VSHGATGKGN DQVRFELSCY SLAPQIKVIA PWRMPEFYNR DATA SEQUENCE FKXRNDLMEY AKQHGIPIPV TPKNPWSMDE NLMHISYEAG ILENPKNQAP DATA SEQUENCE PGLYTKTQDP AKAPNTPDIL EIEFKKGVPV KVTNVKDGTT HQTSLELFMY DATA SEQUENCE LNEVAGKHGV GRIDIVENRF IGMKSRGIYE TPAGTILYHA HLDIEAFTMD DATA SEQUENCE REVRKIKQGL GLKFAELVYT GFWHSPECEF VRHCIAKSQE RVEGKVQVSV DATA SEQUENCE LKGQVYILGR ESPLSLYNEE LVSXNVQGDY EPTDATGFIN INSLRLKEYH DATA SEQUENCE RLQS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.385 176.600 -0.358 0.000 0.988 4 K CA 0.000 55.910 56.287 -0.628 0.000 0.838 4 K CB 0.000 32.316 32.500 -0.306 0.000 1.064 5 G N 0.617 109.335 108.800 -0.136 0.000 2.483 5 G HA2 -0.004 3.957 3.960 0.002 0.000 0.521 5 G HA3 -0.004 3.957 3.960 0.002 0.000 0.521 5 G C -1.408 173.588 174.900 0.161 0.000 1.278 5 G CA -0.302 44.846 45.100 0.081 0.000 0.965 5 G HN 0.631 nan 8.290 nan 0.000 0.504 6 S N -1.514 114.321 115.700 0.226 0.000 2.475 6 S HA 0.716 5.187 4.470 0.002 0.000 0.298 6 S C -0.438 174.299 174.600 0.229 0.000 1.119 6 S CA 0.129 58.441 58.200 0.186 0.000 1.085 6 S CB 1.482 64.756 63.200 0.124 0.000 1.028 6 S HN 1.962 nan 8.310 nan 0.000 0.489 7 V N 5.847 125.838 119.914 0.129 0.000 2.588 7 V HA 0.622 4.743 4.120 0.002 0.000 0.304 7 V C -0.982 175.126 176.094 0.023 0.000 1.042 7 V CA -0.549 61.781 62.300 0.051 0.000 0.877 7 V CB 1.967 33.692 31.823 -0.163 0.000 0.996 7 V HN 0.721 nan 8.190 nan 0.000 0.425 8 V N 7.833 127.754 119.914 0.011 0.000 2.348 8 V HA 0.371 4.492 4.120 0.002 0.000 0.270 8 V C -0.086 176.013 176.094 0.008 0.000 1.037 8 V CA -0.406 61.898 62.300 0.007 0.000 0.872 8 V CB 1.150 32.937 31.823 -0.060 0.000 1.002 8 V HN 0.713 nan 8.190 nan 0.000 0.464 9 L N 5.795 127.044 121.223 0.043 0.000 2.272 9 L HA 0.762 5.103 4.340 0.002 0.000 0.289 9 L C 0.651 177.601 176.870 0.134 0.000 1.032 9 L CA -0.191 54.669 54.840 0.034 0.000 0.810 9 L CB 1.127 43.189 42.059 0.004 0.000 1.205 9 L HN 0.675 nan 8.230 nan 0.000 0.422 10 A N 5.245 128.109 122.820 0.074 0.000 2.473 10 A HA 0.218 4.539 4.320 0.002 0.000 0.282 10 A C -0.999 176.600 177.584 0.025 0.000 1.163 10 A CA 0.089 52.146 52.037 0.034 0.000 0.827 10 A CB -0.881 17.994 19.000 -0.208 0.000 1.098 10 A HN 0.716 nan 8.150 nan 0.000 0.515 11 Y N 2.712 122.947 120.300 -0.108 0.000 2.429 11 Y HA 0.456 5.007 4.550 0.002 0.000 0.342 11 Y C 1.000 176.849 175.900 -0.086 0.000 1.004 11 Y CA -0.317 57.741 58.100 -0.069 0.000 1.075 11 Y CB 2.121 40.568 38.460 -0.021 0.000 1.214 11 Y HN 0.605 nan 8.280 nan 0.000 0.455 12 S N 1.400 116.710 115.700 -0.650 0.000 2.589 12 S HA 0.372 4.843 4.470 0.002 0.000 0.235 12 S C 1.212 175.403 174.600 -0.682 0.000 1.051 12 S CA 0.240 58.139 58.200 -0.502 0.000 0.978 12 S CB 0.531 63.566 63.200 -0.275 0.000 0.929 12 S HN 1.733 nan 8.310 nan 0.000 0.523 13 G N 0.737 108.833 108.800 -1.172 0.000 2.176 13 G HA2 -0.032 3.929 3.960 0.002 0.000 0.232 13 G HA3 -0.032 3.929 3.960 0.002 0.000 0.232 13 G C 0.444 175.156 174.900 -0.314 0.000 0.986 13 G CA -0.163 44.513 45.100 -0.708 0.000 0.643 13 G HN 1.043 nan 8.290 nan 0.000 0.522 14 G N -0.864 107.772 108.800 -0.273 0.000 2.557 14 G HA2 0.609 4.570 3.960 0.002 0.000 0.292 14 G HA3 0.609 4.570 3.960 0.002 0.000 0.292 14 G C 1.158 176.023 174.900 -0.058 0.000 1.237 14 G CA 0.078 45.100 45.100 -0.130 0.000 0.978 14 G HN 0.793 nan 8.290 nan 0.000 0.498 15 L N -0.164 121.047 121.223 -0.021 0.000 1.990 15 L HA -0.109 4.232 4.340 0.002 0.000 0.213 15 L C 2.363 179.256 176.870 0.039 0.000 1.072 15 L CA 2.621 57.469 54.840 0.015 0.000 0.755 15 L CB -0.678 41.388 42.059 0.011 0.000 0.889 15 L HN 0.598 nan 8.230 nan 0.000 0.432 16 D N -0.943 119.499 120.400 0.071 0.000 2.137 16 D HA -0.231 4.410 4.640 0.002 0.000 0.189 16 D C 2.184 178.526 176.300 0.071 0.000 0.998 16 D CA 2.453 56.536 54.000 0.138 0.000 0.839 16 D CB -0.644 40.322 40.800 0.277 0.000 0.962 16 D HN 0.587 nan 8.370 nan 0.000 0.446 17 T N -2.538 112.053 114.554 0.061 0.000 3.023 17 T HA 0.027 4.378 4.350 0.002 0.000 0.266 17 T C 1.987 176.852 174.700 0.276 0.000 1.093 17 T CA 0.911 63.077 62.100 0.110 0.000 1.129 17 T CB -0.162 68.744 68.868 0.063 0.000 0.899 17 T HN -0.089 nan 8.240 nan 0.000 0.491 18 S N 0.840 116.682 115.700 0.238 0.000 2.368 18 S HA -0.081 4.390 4.470 0.002 0.000 0.224 18 S C 2.364 177.073 174.600 0.182 0.000 1.029 18 S CA 1.123 59.495 58.200 0.286 0.000 0.988 18 S CB -0.803 62.506 63.200 0.182 0.000 0.838 18 S HN 0.688 nan 8.310 nan 0.000 0.462 19 C N 1.312 120.683 119.300 0.119 0.000 2.453 19 C HA 0.080 4.541 4.460 0.002 0.000 0.277 19 C C 2.467 177.522 174.990 0.108 0.000 1.262 19 C CA 0.142 59.223 59.018 0.106 0.000 1.718 19 C CB -1.317 26.345 27.740 -0.130 0.000 2.031 19 C HN 0.538 nan 8.230 nan 0.000 0.480 20 I N 0.569 121.162 120.570 0.039 0.000 2.208 20 I HA -0.254 3.917 4.170 0.002 0.000 0.245 20 I C 2.531 178.722 176.117 0.123 0.000 1.097 20 I CA 1.387 62.700 61.300 0.022 0.000 1.363 20 I CB -0.482 37.413 38.000 -0.175 0.000 1.051 20 I HN 0.365 nan 8.210 nan 0.000 0.413 21 L N 0.263 121.546 121.223 0.100 0.000 1.990 21 L HA -0.286 4.055 4.340 0.002 0.000 0.213 21 L C 2.576 179.503 176.870 0.094 0.000 1.072 21 L CA 1.673 56.544 54.840 0.051 0.000 0.755 21 L CB -0.181 41.863 42.059 -0.026 0.000 0.889 21 L HN 0.034 nan 8.230 nan 0.000 0.432 22 V N -1.438 118.565 119.914 0.148 0.000 2.358 22 V HA -0.318 3.803 4.120 0.002 0.000 0.246 22 V C 1.955 178.185 176.094 0.227 0.000 1.047 22 V CA 2.154 64.551 62.300 0.162 0.000 1.035 22 V CB -0.772 31.144 31.823 0.155 0.000 0.658 22 V HN 0.724 nan 8.190 nan 0.000 0.452 23 W N 0.536 121.907 121.300 0.118 0.000 2.355 23 W HA -0.178 4.484 4.660 0.003 0.000 0.309 23 W C 2.154 178.726 176.519 0.089 0.000 1.206 23 W CA 1.715 59.140 57.345 0.134 0.000 1.284 23 W CB -0.266 29.277 29.460 0.138 0.000 1.145 23 W HN 0.150 nan 8.180 nan 0.000 0.502 24 L N 0.658 121.980 121.223 0.166 0.000 2.131 24 L HA -0.215 4.126 4.340 0.002 0.000 0.210 24 L C 2.620 179.510 176.870 0.032 0.000 1.092 24 L CA 1.711 56.545 54.840 -0.009 0.000 0.759 24 L CB -0.921 41.114 42.059 -0.041 0.000 0.903 24 L HN -0.032 nan 8.230 nan 0.000 0.435 25 K N 0.485 120.903 120.400 0.030 0.000 2.002 25 K HA -0.199 4.123 4.320 0.002 0.000 0.209 25 K C 1.947 178.527 176.600 -0.033 0.000 1.048 25 K CA 1.512 57.809 56.287 0.016 0.000 0.930 25 K CB -0.030 32.487 32.500 0.028 0.000 0.714 25 K HN 0.297 nan 8.250 nan 0.000 0.438 26 E N 0.126 120.302 120.200 -0.040 0.000 2.219 26 E HA -0.205 4.146 4.350 0.002 0.000 0.198 26 E C 1.849 178.337 176.600 -0.187 0.000 0.998 26 E CA 0.913 57.267 56.400 -0.077 0.000 0.818 26 E CB 0.106 29.790 29.700 -0.027 0.000 0.741 26 E HN 0.357 nan 8.360 nan 0.000 0.477 27 Q N -1.105 118.520 119.800 -0.291 0.000 2.444 27 Q HA 0.034 4.375 4.340 0.002 0.000 0.206 27 Q C 1.420 177.238 176.000 -0.303 0.000 0.948 27 Q CA 0.919 56.514 55.803 -0.347 0.000 0.946 27 Q CB 1.322 29.753 28.738 -0.511 0.000 1.027 27 Q HN 0.458 nan 8.270 nan 0.000 0.513 28 G N -0.424 108.227 108.800 -0.247 0.000 2.352 28 G HA2 -0.228 3.733 3.960 0.002 0.000 0.204 28 G HA3 -0.228 3.733 3.960 0.002 0.000 0.204 28 G C -0.199 174.503 174.900 -0.330 0.000 1.004 28 G CA -0.482 44.426 45.100 -0.319 0.000 0.648 28 G HN 0.272 nan 8.290 nan 0.000 0.491 29 Y N 2.299 122.494 120.300 -0.176 0.000 2.397 29 Y HA 0.460 5.011 4.550 0.002 0.000 0.335 29 Y C 0.502 176.346 175.900 -0.094 0.000 1.213 29 Y CA -0.159 57.850 58.100 -0.152 0.000 1.391 29 Y CB 0.532 38.876 38.460 -0.194 0.000 1.293 29 Y HN -0.003 nan 8.280 nan 0.000 0.557 30 D N 1.940 122.396 120.400 0.093 0.000 2.295 30 D HA 0.246 4.887 4.640 0.002 0.000 0.248 30 D C -0.853 175.490 176.300 0.070 0.000 1.154 30 D CA -0.038 53.998 54.000 0.059 0.000 0.857 30 D CB 1.469 42.297 40.800 0.047 0.000 1.117 30 D HN 0.157 nan 8.370 nan 0.000 0.468 31 V N 4.188 124.124 119.914 0.037 0.000 2.394 31 V HA 0.321 4.442 4.120 0.002 0.000 0.282 31 V C 0.581 176.686 176.094 0.019 0.000 1.031 31 V CA -0.720 61.590 62.300 0.016 0.000 0.881 31 V CB 1.336 33.149 31.823 -0.017 0.000 0.982 31 V HN 0.346 nan 8.190 nan 0.000 0.451 32 I N 4.484 125.085 120.570 0.051 0.000 2.297 32 I HA 0.513 4.684 4.170 0.002 0.000 0.291 32 I C 0.697 176.877 176.117 0.105 0.000 1.033 32 I CA -0.078 61.289 61.300 0.113 0.000 1.253 32 I CB 1.339 39.450 38.000 0.185 0.000 1.396 32 I HN 0.685 nan 8.210 nan 0.000 0.476 33 A N 6.872 129.726 122.820 0.057 0.000 2.309 33 A HA 0.352 4.673 4.320 0.002 0.000 0.290 33 A C -1.002 176.728 177.584 0.244 0.000 1.206 33 A CA -0.107 51.934 52.037 0.007 0.000 0.850 33 A CB 0.052 18.869 19.000 -0.306 0.000 1.118 33 A HN 0.628 nan 8.150 nan 0.000 0.523 34 Y N 4.542 124.938 120.300 0.159 0.000 2.338 34 Y HA 0.506 5.057 4.550 0.002 0.000 0.328 34 Y C -1.296 174.719 175.900 0.192 0.000 0.965 34 Y CA -1.486 56.721 58.100 0.178 0.000 1.208 34 Y CB 1.009 39.521 38.460 0.087 0.000 1.132 34 Y HN 0.441 nan 8.280 nan 0.000 0.469 35 L N 6.788 127.971 121.223 -0.067 0.000 2.264 35 L HA 0.531 4.872 4.340 0.002 0.000 0.287 35 L C 0.061 176.747 176.870 -0.305 0.000 1.039 35 L CA -0.503 54.269 54.840 -0.113 0.000 0.829 35 L CB 0.654 42.821 42.059 0.179 0.000 1.211 35 L HN 0.921 nan 8.230 nan 0.000 0.427 36 A N 3.929 126.419 122.820 -0.551 0.000 2.347 36 A HA 0.225 4.546 4.320 0.002 0.000 0.287 36 A C 0.352 177.857 177.584 -0.131 0.000 1.199 36 A CA -0.389 51.441 52.037 -0.345 0.000 0.851 36 A CB -0.204 18.585 19.000 -0.353 0.000 1.118 36 A HN 0.703 nan 8.150 nan 0.000 0.525 37 N N 2.663 121.247 118.700 -0.193 0.000 2.415 37 N HA 0.231 4.972 4.740 0.002 0.000 0.246 37 N C -0.533 174.885 175.510 -0.154 0.000 1.078 37 N CA -0.162 52.713 53.050 -0.292 0.000 0.942 37 N CB 0.499 38.441 38.487 -0.907 0.000 1.140 37 N HN 0.558 nan 8.380 nan 0.000 0.501 38 I N 2.312 122.844 120.570 -0.064 0.000 3.658 38 I HA 0.326 4.497 4.170 0.002 0.000 0.328 38 I C 0.947 177.069 176.117 0.008 0.000 1.567 38 I CA 0.096 61.329 61.300 -0.113 0.000 1.078 38 I CB -0.278 37.527 38.000 -0.325 0.000 1.267 38 I HN 0.744 nan 8.210 nan 0.000 0.495 39 G N 0.728 109.580 108.800 0.085 0.000 2.176 39 G HA2 -0.247 3.714 3.960 0.002 0.000 0.232 39 G HA3 -0.247 3.714 3.960 0.002 0.000 0.232 39 G C 0.311 175.305 174.900 0.156 0.000 0.986 39 G CA 0.312 45.495 45.100 0.138 0.000 0.643 39 G HN 0.541 nan 8.290 nan 0.000 0.522 40 Q N -0.029 119.867 119.800 0.160 0.000 2.500 40 Q HA 0.476 4.817 4.340 0.002 0.000 0.215 40 Q C 0.345 176.415 176.000 0.117 0.000 1.062 40 Q CA 0.095 55.967 55.803 0.115 0.000 0.996 40 Q CB 0.543 29.315 28.738 0.057 0.000 1.239 40 Q HN 0.065 nan 8.270 nan 0.000 0.578 41 K N 0.283 120.691 120.400 0.014 0.000 2.577 41 K HA 0.193 4.514 4.320 0.002 0.000 0.210 41 K C -0.525 175.976 176.600 -0.165 0.000 1.048 41 K CA 0.014 56.289 56.287 -0.020 0.000 1.188 41 K CB 0.133 32.631 32.500 -0.005 0.000 0.910 41 K HN 0.522 nan 8.250 nan 0.000 0.483 42 E N 0.619 120.566 120.200 -0.423 0.000 2.404 42 E HA -0.043 4.308 4.350 0.002 0.000 0.261 42 E C -0.332 175.853 176.600 -0.691 0.000 1.074 42 E CA -0.001 55.950 56.400 -0.749 0.000 0.917 42 E CB 0.524 29.455 29.700 -1.281 0.000 0.965 42 E HN 0.065 nan 8.360 nan 0.000 0.433 43 D N 2.641 122.785 120.400 -0.426 0.000 2.524 43 D HA 0.041 4.682 4.640 0.002 0.000 0.222 43 D C 0.080 176.263 176.300 -0.196 0.000 1.142 43 D CA -0.183 53.698 54.000 -0.198 0.000 0.973 43 D CB -0.186 40.556 40.800 -0.096 0.000 1.025 43 D HN 0.341 nan 8.370 nan 0.000 0.519 44 F N 1.641 121.593 119.950 0.003 0.000 2.161 44 F HA -0.189 4.339 4.527 0.002 0.000 0.300 44 F C 2.078 177.892 175.800 0.023 0.000 1.089 44 F CA 0.974 58.980 58.000 0.010 0.000 1.282 44 F CB -0.211 38.794 39.000 0.008 0.000 1.010 44 F HN 0.306 nan 8.300 nan 0.000 0.485 45 E N 0.110 120.424 120.200 0.191 0.000 2.110 45 E HA -0.220 4.131 4.350 0.002 0.000 0.193 45 E C 1.874 178.517 176.600 0.071 0.000 0.988 45 E CA 1.384 57.850 56.400 0.111 0.000 0.804 45 E CB -0.450 29.301 29.700 0.085 0.000 0.745 45 E HN 0.320 nan 8.360 nan 0.000 0.458 46 E N 0.670 120.898 120.200 0.047 0.000 2.112 46 E HA 0.031 4.382 4.350 0.002 0.000 0.190 46 E C 1.907 178.533 176.600 0.043 0.000 0.979 46 E CA 1.185 57.602 56.400 0.028 0.000 0.814 46 E CB -0.401 29.300 29.700 0.002 0.000 0.762 46 E HN 0.217 nan 8.360 nan 0.000 0.460 47 A N 1.019 123.866 122.820 0.044 0.000 1.933 47 A HA -0.195 4.126 4.320 0.002 0.000 0.218 47 A C 2.273 179.974 177.584 0.194 0.000 1.175 47 A CA 1.748 53.848 52.037 0.106 0.000 0.628 47 A CB -0.598 18.424 19.000 0.037 0.000 0.814 47 A HN 0.263 nan 8.150 nan 0.000 0.444 48 R N -0.065 120.521 120.500 0.144 0.000 2.073 48 R HA -0.164 4.177 4.340 0.002 0.000 0.234 48 R C 2.092 178.423 176.300 0.052 0.000 1.134 48 R CA 1.952 58.112 56.100 0.099 0.000 0.952 48 R CB -0.280 30.067 30.300 0.077 0.000 0.850 48 R HN 0.505 nan 8.270 nan 0.000 0.433 49 K N 0.548 120.977 120.400 0.047 0.000 2.032 49 K HA -0.204 4.117 4.320 0.002 0.000 0.209 49 K C 2.200 178.818 176.600 0.030 0.000 1.048 49 K CA 1.896 58.200 56.287 0.027 0.000 0.927 49 K CB -0.183 32.331 32.500 0.024 0.000 0.712 49 K HN 0.133 nan 8.250 nan 0.000 0.441 50 K N 0.848 121.281 120.400 0.055 0.000 2.044 50 K HA -0.201 4.120 4.320 0.002 0.000 0.210 50 K C 2.118 178.750 176.600 0.054 0.000 1.049 50 K CA 1.565 57.894 56.287 0.071 0.000 0.927 50 K CB -0.186 32.380 32.500 0.111 0.000 0.713 50 K HN 0.163 nan 8.250 nan 0.000 0.443 51 A N 1.221 124.062 122.820 0.034 0.000 1.940 51 A HA -0.133 4.188 4.320 0.002 0.000 0.219 51 A C 2.139 179.659 177.584 -0.107 0.000 1.176 51 A CA 1.429 53.375 52.037 -0.152 0.000 0.631 51 A CB -0.531 18.281 19.000 -0.314 0.000 0.814 51 A HN 0.343 nan 8.150 nan 0.000 0.446 52 L N -0.652 120.539 121.223 -0.053 0.000 2.072 52 L HA -0.147 4.194 4.340 0.002 0.000 0.205 52 L C 2.623 179.477 176.870 -0.027 0.000 1.079 52 L CA 1.647 56.461 54.840 -0.043 0.000 0.752 52 L CB -0.457 41.583 42.059 -0.031 0.000 0.906 52 L HN 0.381 nan 8.230 nan 0.000 0.436 53 K N 0.471 120.864 120.400 -0.012 0.000 2.152 53 K HA -0.206 4.115 4.320 0.002 0.000 0.206 53 K C 1.977 178.577 176.600 -0.000 0.000 1.048 53 K CA 1.447 57.733 56.287 -0.002 0.000 0.933 53 K CB -0.016 32.489 32.500 0.008 0.000 0.721 53 K HN 0.155 nan 8.250 nan 0.000 0.447 54 L N -0.238 120.982 121.223 -0.005 0.000 2.395 54 L HA 0.053 4.394 4.340 0.002 0.000 0.218 54 L C 1.455 178.320 176.870 -0.008 0.000 1.130 54 L CA 1.709 56.550 54.840 0.001 0.000 0.826 54 L CB -0.051 42.008 42.059 0.001 0.000 0.941 54 L HN 0.564 nan 8.230 nan 0.000 0.451 55 G N -2.052 106.733 108.800 -0.025 0.000 2.159 55 G HA2 -0.111 3.850 3.960 0.002 0.000 0.170 55 G HA3 -0.111 3.850 3.960 0.002 0.000 0.170 55 G C 0.489 175.369 174.900 -0.034 0.000 1.007 55 G CA -0.159 44.929 45.100 -0.020 0.000 0.672 55 G HN 0.575 nan 8.290 nan 0.000 0.507 56 A N 0.649 123.431 122.820 -0.064 0.000 2.546 56 A HA 0.518 4.839 4.320 0.002 0.000 0.243 56 A C 1.448 179.006 177.584 -0.043 0.000 1.063 56 A CA 1.272 53.266 52.037 -0.071 0.000 0.757 56 A CB 0.401 19.326 19.000 -0.125 0.000 0.991 56 A HN 0.319 nan 8.150 nan 0.000 0.503 57 K N 0.673 121.061 120.400 -0.020 0.000 2.283 57 K HA -0.040 4.281 4.320 0.002 0.000 0.202 57 K C 0.300 176.886 176.600 -0.023 0.000 1.048 57 K CA 1.315 57.596 56.287 -0.010 0.000 0.948 57 K CB -0.047 32.462 32.500 0.015 0.000 0.742 57 K HN 0.708 nan 8.250 nan 0.000 0.458 58 K N -0.763 119.619 120.400 -0.030 0.000 2.578 58 K HA 0.258 4.579 4.320 0.002 0.000 0.269 58 K C -1.971 174.574 176.600 -0.092 0.000 0.941 58 K CA -0.614 55.626 56.287 -0.079 0.000 0.847 58 K CB 2.434 34.939 32.500 0.008 0.000 1.397 58 K HN -0.247 nan 8.250 nan 0.000 0.422 59 V N 3.405 123.179 119.914 -0.233 0.000 2.569 59 V HA 0.520 4.641 4.120 0.002 0.000 0.301 59 V C -1.380 174.546 176.094 -0.281 0.000 1.044 59 V CA -0.718 61.505 62.300 -0.130 0.000 0.874 59 V CB 1.286 33.071 31.823 -0.065 0.000 1.002 59 V HN 0.566 nan 8.190 nan 0.000 0.424 60 F N 4.915 124.928 119.950 0.104 0.000 2.402 60 F HA 0.616 5.144 4.527 0.002 0.000 0.355 60 F C 0.175 176.070 175.800 0.157 0.000 1.123 60 F CA -0.502 57.574 58.000 0.126 0.000 1.021 60 F CB 1.508 40.593 39.000 0.143 0.000 1.160 60 F HN 0.252 nan 8.300 nan 0.000 0.451 61 I N 4.328 125.032 120.570 0.223 0.000 2.312 61 I HA 0.284 4.455 4.170 0.002 0.000 0.290 61 I C -0.512 175.663 176.117 0.097 0.000 1.008 61 I CA -0.569 60.806 61.300 0.126 0.000 1.226 61 I CB 1.010 39.039 38.000 0.049 0.000 1.371 61 I HN 0.434 nan 8.210 nan 0.000 0.468 62 E N 4.955 125.209 120.200 0.091 0.000 2.145 62 E HA 0.223 4.574 4.350 0.002 0.000 0.270 62 E C -1.077 175.490 176.600 -0.055 0.000 0.906 62 E CA -0.666 55.779 56.400 0.076 0.000 0.761 62 E CB 2.221 32.049 29.700 0.213 0.000 1.116 62 E HN 0.385 nan 8.360 nan 0.000 0.408 63 D N 2.782 123.133 120.400 -0.082 0.000 2.347 63 D HA 0.148 4.789 4.640 0.002 0.000 0.235 63 D C -0.081 176.183 176.300 -0.060 0.000 1.149 63 D CA -0.414 53.511 54.000 -0.124 0.000 0.850 63 D CB 1.019 41.743 40.800 -0.127 0.000 1.061 63 D HN 0.080 nan 8.370 nan 0.000 0.487 64 V N 3.055 122.930 119.914 -0.064 0.000 3.432 64 V HA -0.024 4.097 4.120 0.002 0.000 0.298 64 V C 1.916 178.004 176.094 -0.008 0.000 1.464 64 V CA 0.213 62.492 62.300 -0.035 0.000 1.046 64 V CB 0.340 32.130 31.823 -0.055 0.000 0.887 64 V HN 0.501 nan 8.190 nan 0.000 0.441 65 S N 0.752 116.447 115.700 -0.009 0.000 2.365 65 S HA -0.285 4.186 4.470 0.002 0.000 0.225 65 S C 1.989 176.592 174.600 0.005 0.000 1.039 65 S CA 2.244 60.469 58.200 0.043 0.000 1.033 65 S CB -0.242 62.973 63.200 0.025 0.000 0.887 65 S HN 0.609 nan 8.310 nan 0.000 0.447 66 R N 1.474 121.954 120.500 -0.034 0.000 2.066 66 R HA -0.132 4.209 4.340 0.002 0.000 0.232 66 R C 2.533 178.764 176.300 -0.115 0.000 1.131 66 R CA 1.715 57.760 56.100 -0.091 0.000 0.955 66 R CB -0.286 29.979 30.300 -0.058 0.000 0.851 66 R HN 0.684 nan 8.270 nan 0.000 0.432 67 E N -0.308 119.876 120.200 -0.026 0.000 2.153 67 E HA -0.235 4.116 4.350 0.002 0.000 0.194 67 E C 1.834 178.512 176.600 0.131 0.000 0.988 67 E CA 0.970 57.390 56.400 0.034 0.000 0.811 67 E CB -0.550 29.202 29.700 0.087 0.000 0.746 67 E HN 0.348 nan 8.360 nan 0.000 0.466 68 F N 2.576 122.472 119.950 -0.091 0.000 2.095 68 F HA -0.190 4.338 4.527 0.001 0.000 0.298 68 F C 2.143 177.814 175.800 -0.214 0.000 1.104 68 F CA 1.276 59.195 58.000 -0.135 0.000 1.232 68 F CB -0.601 38.258 39.000 -0.235 0.000 0.987 68 F HN -0.132 nan 8.300 nan 0.000 0.475 69 V N 0.443 120.001 119.914 -0.594 0.000 2.255 69 V HA -0.302 3.819 4.120 0.002 0.000 0.247 69 V C 2.335 177.773 176.094 -1.094 0.000 1.051 69 V CA 2.458 64.121 62.300 -1.062 0.000 1.018 69 V CB -0.714 30.449 31.823 -1.100 0.000 0.641 69 V HN 0.355 nan 8.190 nan 0.000 0.445 70 E N -0.759 118.988 120.200 -0.755 0.000 2.170 70 E HA -0.096 4.255 4.350 0.002 0.000 0.191 70 E C 2.053 178.508 176.600 -0.241 0.000 0.981 70 E CA 0.748 56.741 56.400 -0.678 0.000 0.830 70 E CB 0.092 29.570 29.700 -0.372 0.000 0.775 70 E HN 0.661 nan 8.360 nan 0.000 0.470 71 E N -1.053 119.066 120.200 -0.136 0.000 2.431 71 E HA 0.053 4.404 4.350 0.002 0.000 0.200 71 E C 0.770 177.170 176.600 -0.335 0.000 0.995 71 E CA 0.189 56.497 56.400 -0.152 0.000 0.915 71 E CB 0.442 30.036 29.700 -0.176 0.000 0.930 71 E HN 0.130 nan 8.360 nan 0.000 0.496 72 F N -0.521 119.381 119.950 -0.080 0.000 2.532 72 F HA 0.216 4.744 4.527 0.002 0.000 0.276 72 F C 1.906 177.681 175.800 -0.042 0.000 0.911 72 F CA -0.105 57.822 58.000 -0.121 0.000 1.196 72 F CB -0.042 38.773 39.000 -0.308 0.000 1.087 72 F HN -0.132 nan 8.300 nan 0.000 0.775 73 I N -0.717 119.760 120.570 -0.156 0.000 2.315 73 I HA -0.303 3.868 4.170 0.002 0.000 0.248 73 I C 2.163 178.435 176.117 0.259 0.000 1.117 73 I CA 1.501 62.726 61.300 -0.124 0.000 1.404 73 I CB -0.409 37.264 38.000 -0.545 0.000 1.071 73 I HN 0.296 nan 8.210 nan 0.000 0.419 74 W N 1.527 122.745 121.300 -0.136 0.000 2.354 74 W HA -0.145 4.516 4.660 0.001 0.000 0.315 74 W C -0.232 176.221 176.519 -0.111 0.000 1.206 74 W CA 0.472 57.758 57.345 -0.098 0.000 1.290 74 W CB -1.622 27.790 29.460 -0.080 0.000 1.152 74 W HN 0.085 nan 8.180 nan 0.000 0.489 75 P HA -0.163 nan 4.420 nan 0.000 0.218 75 P C 1.359 178.486 177.300 -0.288 0.000 1.149 75 P CA 2.591 65.646 63.100 -0.076 0.000 0.817 75 P CB -0.377 31.333 31.700 0.015 0.000 0.785 76 A N -0.728 122.086 122.820 -0.009 0.000 1.933 76 A HA -0.174 4.147 4.320 0.002 0.000 0.218 76 A C 2.169 179.708 177.584 -0.075 0.000 1.175 76 A CA 1.437 53.502 52.037 0.047 0.000 0.628 76 A CB -1.586 17.603 19.000 0.314 0.000 0.814 76 A HN 0.129 nan 8.150 nan 0.000 0.444 77 I N -0.696 119.817 120.570 -0.095 0.000 2.252 77 I HA -0.285 3.886 4.170 0.002 0.000 0.245 77 I C 2.743 178.470 176.117 -0.650 0.000 1.102 77 I CA 1.319 62.452 61.300 -0.279 0.000 1.385 77 I CB -0.434 37.429 38.000 -0.228 0.000 1.064 77 I HN 0.401 nan 8.210 nan 0.000 0.414 78 Q N 0.393 119.907 119.800 -0.477 0.000 2.112 78 Q HA -0.263 4.078 4.340 0.002 0.000 0.206 78 Q C 2.373 178.206 176.000 -0.278 0.000 0.987 78 Q CA 2.229 57.800 55.803 -0.386 0.000 0.858 78 Q CB -0.358 28.236 28.738 -0.240 0.000 0.905 78 Q HN 0.619 nan 8.270 nan 0.000 0.420 79 S N 0.116 115.608 115.700 -0.347 0.000 2.440 79 S HA -0.149 4.322 4.470 0.002 0.000 0.238 79 S C 1.019 175.587 174.600 -0.052 0.000 1.010 79 S CA 0.899 58.944 58.200 -0.259 0.000 0.972 79 S CB -0.271 62.679 63.200 -0.417 0.000 0.774 79 S HN 0.321 nan 8.310 nan 0.000 0.501 80 S N 0.462 116.154 115.700 -0.013 0.000 3.521 80 S HA -0.080 4.391 4.470 0.002 0.000 0.362 80 S C 0.104 174.816 174.600 0.187 0.000 1.044 80 S CA 0.604 58.866 58.200 0.103 0.000 1.091 80 S CB -2.427 60.833 63.200 0.100 0.000 0.908 80 S HN 1.420 nan 8.310 nan 0.000 0.473 81 A N 0.166 123.104 122.820 0.197 0.000 2.454 81 A HA 0.865 5.186 4.320 0.002 0.000 0.302 81 A C -0.589 177.084 177.584 0.149 0.000 1.079 81 A CA -0.804 51.346 52.037 0.188 0.000 0.731 81 A CB 1.285 20.385 19.000 0.167 0.000 1.299 81 A HN 0.352 nan 8.150 nan 0.000 0.413 82 L N 1.205 122.474 121.223 0.077 0.000 2.362 82 L HA 0.355 4.696 4.340 0.002 0.000 0.275 82 L C -0.860 176.039 176.870 0.049 0.000 0.998 82 L CA -0.783 54.053 54.840 -0.007 0.000 0.820 82 L CB 1.802 43.785 42.059 -0.126 0.000 1.270 82 L HN 0.802 nan 8.230 nan 0.000 0.415 83 Y N 3.448 123.722 120.300 -0.042 0.000 2.650 83 Y HA -0.067 4.484 4.550 0.001 0.000 0.331 83 Y C 0.893 176.757 175.900 -0.059 0.000 1.165 83 Y CA 0.076 58.148 58.100 -0.048 0.000 1.473 83 Y CB -0.004 38.431 38.460 -0.043 0.000 1.224 83 Y HN 0.708 nan 8.280 nan 0.000 0.533 84 E N 4.694 124.516 120.200 -0.629 0.000 2.440 84 E HA -0.395 3.956 4.350 0.002 0.000 0.246 84 E C -0.167 176.307 176.600 -0.211 0.000 1.165 84 E CA 0.878 56.980 56.400 -0.498 0.000 0.726 84 E CB -0.980 28.306 29.700 -0.691 0.000 1.271 84 E HN 0.950 nan 8.360 nan 0.000 0.397 85 D N -2.526 117.797 120.400 -0.128 0.000 3.079 85 D HA -0.251 4.391 4.640 0.002 0.000 0.214 85 D C 0.958 177.222 176.300 -0.061 0.000 1.145 85 D CA 1.798 55.757 54.000 -0.067 0.000 0.958 85 D CB -0.583 40.187 40.800 -0.050 0.000 1.117 85 D HN 0.496 nan 8.370 nan 0.000 0.416 86 R N -1.488 118.984 120.500 -0.048 0.000 2.871 86 R HA 0.062 4.403 4.340 0.002 0.000 0.176 86 R C 0.255 176.571 176.300 0.026 0.000 0.830 86 R CA -0.251 55.840 56.100 -0.014 0.000 1.160 86 R CB 0.434 30.751 30.300 0.027 0.000 1.614 86 R HN 0.087 nan 8.270 nan 0.000 0.596 87 Y N 1.983 122.230 120.300 -0.088 0.000 2.365 87 Y HA 0.243 4.794 4.550 0.002 0.000 0.340 87 Y C 0.636 176.477 175.900 -0.098 0.000 1.016 87 Y CA -0.753 57.272 58.100 -0.125 0.000 1.196 87 Y CB 0.626 39.049 38.460 -0.062 0.000 1.167 87 Y HN 0.014 nan 8.280 nan 0.000 0.509 88 L N 6.971 127.941 121.223 -0.422 0.000 2.627 88 L HA 0.043 4.384 4.340 0.002 0.000 0.233 88 L C 0.568 177.077 176.870 -0.602 0.000 1.144 88 L CA 0.293 54.894 54.840 -0.399 0.000 0.892 88 L CB -0.279 41.654 42.059 -0.210 0.000 1.039 88 L HN 0.867 nan 8.230 nan 0.000 0.442 89 L N -1.460 118.907 121.223 -1.426 0.000 4.406 89 L HA -0.245 4.096 4.340 0.002 0.000 0.406 89 L C 1.741 178.251 176.870 -0.600 0.000 1.133 89 L CA 0.074 54.255 54.840 -1.099 0.000 0.974 89 L CB -2.182 39.638 42.059 -0.399 0.000 2.152 89 L HN 0.371 nan 8.230 nan 0.000 0.736 90 G N -0.389 108.006 108.800 -0.675 0.000 2.529 90 G HA2 -0.299 3.662 3.960 0.002 0.000 0.219 90 G HA3 -0.299 3.662 3.960 0.002 0.000 0.219 90 G C 1.220 175.830 174.900 -0.483 0.000 1.177 90 G CA 1.751 46.434 45.100 -0.695 0.000 0.773 90 G HN 0.392 nan 8.290 nan 0.000 0.573 91 T N 0.616 114.930 114.554 -0.399 0.000 2.942 91 T HA -0.068 4.283 4.350 0.002 0.000 0.265 91 T C 2.856 177.481 174.700 -0.125 0.000 1.062 91 T CA 1.699 63.763 62.100 -0.060 0.000 1.139 91 T CB -0.252 68.729 68.868 0.188 0.000 0.883 91 T HN 0.519 nan 8.240 nan 0.000 0.468 92 S N 1.715 117.363 115.700 -0.087 0.000 2.368 92 S HA -0.005 4.466 4.470 0.002 0.000 0.224 92 S C 2.079 176.580 174.600 -0.164 0.000 1.029 92 S CA 0.781 58.896 58.200 -0.142 0.000 0.988 92 S CB -0.751 62.411 63.200 -0.064 0.000 0.838 92 S HN 0.461 nan 8.310 nan 0.000 0.462 93 L N 1.133 122.299 121.223 -0.096 0.000 2.191 93 L HA -0.001 4.340 4.340 0.002 0.000 0.212 93 L C 3.091 179.870 176.870 -0.151 0.000 1.103 93 L CA 1.108 55.939 54.840 -0.016 0.000 0.769 93 L CB -0.656 41.487 42.059 0.139 0.000 0.908 93 L HN 0.522 nan 8.230 nan 0.000 0.438 94 A N -0.468 122.190 122.820 -0.271 0.000 1.970 94 A HA -0.083 4.238 4.320 0.002 0.000 0.216 94 A C 2.295 179.502 177.584 -0.627 0.000 1.170 94 A CA 0.570 52.205 52.037 -0.671 0.000 0.645 94 A CB -0.182 18.390 19.000 -0.714 0.000 0.816 94 A HN 0.191 nan 8.150 nan 0.000 0.447 95 R N 0.206 120.388 120.500 -0.529 0.000 2.083 95 R HA -0.099 4.242 4.340 0.002 0.000 0.237 95 R C -0.626 175.408 176.300 -0.444 0.000 1.137 95 R CA 1.721 57.456 56.100 -0.607 0.000 0.951 95 R CB -2.281 27.516 30.300 -0.838 0.000 0.851 95 R HN 0.460 nan 8.270 nan 0.000 0.434 96 P HA -0.072 nan 4.420 nan 0.000 0.220 96 P C 1.516 178.603 177.300 -0.355 0.000 1.148 96 P CA 0.868 63.811 63.100 -0.263 0.000 0.803 96 P CB -0.216 31.245 31.700 -0.398 0.000 0.782 97 C N -0.721 118.031 119.300 -0.913 0.000 2.446 97 C HA -0.036 4.425 4.460 0.002 0.000 0.277 97 C C 2.727 177.526 174.990 -0.318 0.000 1.275 97 C CA 0.391 58.883 59.018 -0.878 0.000 1.727 97 C CB -1.701 25.318 27.740 -1.201 0.000 2.010 97 C HN 0.052 nan 8.230 nan 0.000 0.486 98 I N 1.147 121.578 120.570 -0.232 0.000 2.277 98 I HA -0.046 4.125 4.170 0.002 0.000 0.243 98 I C 2.817 179.048 176.117 0.190 0.000 1.094 98 I CA 1.411 62.744 61.300 0.055 0.000 1.393 98 I CB -0.535 37.541 38.000 0.127 0.000 1.078 98 I HN 0.316 nan 8.210 nan 0.000 0.417 99 A N 1.017 123.933 122.820 0.161 0.000 1.933 99 A HA -0.246 4.075 4.320 0.002 0.000 0.218 99 A C 2.449 180.042 177.584 0.015 0.000 1.175 99 A CA 1.859 53.994 52.037 0.163 0.000 0.628 99 A CB -0.684 18.423 19.000 0.178 0.000 0.814 99 A HN 0.418 nan 8.150 nan 0.000 0.444 100 R N -0.413 120.091 120.500 0.007 0.000 2.075 100 R HA -0.167 4.174 4.340 0.002 0.000 0.232 100 R C 2.048 178.296 176.300 -0.086 0.000 1.126 100 R CA 1.948 58.025 56.100 -0.039 0.000 0.963 100 R CB -0.224 30.120 30.300 0.073 0.000 0.858 100 R HN 0.298 nan 8.270 nan 0.000 0.435 101 K N 0.859 121.206 120.400 -0.088 0.000 2.155 101 K HA -0.112 4.209 4.320 0.002 0.000 0.203 101 K C 2.043 178.373 176.600 -0.450 0.000 1.052 101 K CA 1.470 57.646 56.287 -0.186 0.000 0.948 101 K CB -0.085 32.373 32.500 -0.071 0.000 0.728 101 K HN 0.334 nan 8.250 nan 0.000 0.448 102 Q N -0.196 119.317 119.800 -0.478 0.000 2.046 102 Q HA -0.104 4.237 4.340 0.002 0.000 0.200 102 Q C 1.820 177.603 176.000 -0.361 0.000 0.975 102 Q CA 1.682 57.117 55.803 -0.612 0.000 0.836 102 Q CB 0.022 28.587 28.738 -0.288 0.000 0.896 102 Q HN 0.163 nan 8.270 nan 0.000 0.428 103 V N 1.509 121.287 119.914 -0.227 0.000 2.324 103 V HA -0.308 3.813 4.120 0.002 0.000 0.250 103 V C 2.302 178.285 176.094 -0.185 0.000 1.060 103 V CA 2.361 64.556 62.300 -0.175 0.000 1.042 103 V CB -0.745 30.997 31.823 -0.136 0.000 0.650 103 V HN 0.537 nan 8.190 nan 0.000 0.450 104 E N 0.086 120.165 120.200 -0.201 0.000 2.077 104 E HA -0.226 4.125 4.350 0.002 0.000 0.193 104 E C 2.132 178.586 176.600 -0.243 0.000 0.989 104 E CA 1.797 58.086 56.400 -0.185 0.000 0.800 104 E CB -0.217 29.387 29.700 -0.160 0.000 0.746 104 E HN 0.641 nan 8.360 nan 0.000 0.452 105 I N 0.857 121.210 120.570 -0.363 0.000 2.353 105 I HA -0.179 3.993 4.170 0.002 0.000 0.248 105 I C 2.559 178.466 176.117 -0.350 0.000 1.119 105 I CA 0.853 61.862 61.300 -0.486 0.000 1.417 105 I CB -0.279 37.277 38.000 -0.740 0.000 1.078 105 I HN 0.212 nan 8.210 nan 0.000 0.421 106 A N 0.252 122.913 122.820 -0.264 0.000 1.898 106 A HA -0.200 4.121 4.320 0.002 0.000 0.216 106 A C 2.255 179.767 177.584 -0.120 0.000 1.181 106 A CA 1.298 53.236 52.037 -0.164 0.000 0.620 106 A CB -0.450 18.469 19.000 -0.135 0.000 0.819 106 A HN 0.447 nan 8.150 nan 0.000 0.442 107 Q N -1.146 118.580 119.800 -0.123 0.000 2.245 107 Q HA -0.050 4.291 4.340 0.002 0.000 0.201 107 Q C 2.309 178.263 176.000 -0.078 0.000 0.955 107 Q CA 0.851 56.602 55.803 -0.087 0.000 0.870 107 Q CB -0.090 28.601 28.738 -0.079 0.000 0.945 107 Q HN 0.628 nan 8.270 nan 0.000 0.461 108 R N 0.859 121.295 120.500 -0.106 0.000 2.066 108 R HA -0.120 4.221 4.340 0.002 0.000 0.232 108 R C 1.657 177.921 176.300 -0.059 0.000 1.131 108 R CA 1.046 57.094 56.100 -0.087 0.000 0.955 108 R CB 0.214 30.440 30.300 -0.124 0.000 0.851 108 R HN 0.148 nan 8.270 nan 0.000 0.432 109 E N -0.612 119.543 120.200 -0.075 0.000 2.347 109 E HA -0.041 4.310 4.350 0.002 0.000 0.196 109 E C 0.878 177.476 176.600 -0.003 0.000 1.008 109 E CA 0.941 57.328 56.400 -0.021 0.000 0.852 109 E CB 0.109 29.797 29.700 -0.020 0.000 0.783 109 E HN 0.642 nan 8.360 nan 0.000 0.505 110 G N 1.130 109.919 108.800 -0.020 0.000 2.176 110 G HA2 -0.285 3.676 3.960 0.002 0.000 0.252 110 G HA3 -0.285 3.676 3.960 0.002 0.000 0.252 110 G C 0.320 175.224 174.900 0.007 0.000 1.024 110 G CA 0.337 45.432 45.100 -0.008 0.000 0.755 110 G HN 0.472 nan 8.290 nan 0.000 0.507 111 A N -0.186 122.635 122.820 0.002 0.000 2.362 111 A HA 0.675 4.996 4.320 0.002 0.000 0.276 111 A C 1.310 178.902 177.584 0.014 0.000 1.153 111 A CA 0.306 52.367 52.037 0.040 0.000 0.813 111 A CB 0.436 19.455 19.000 0.033 0.000 1.081 111 A HN 0.334 nan 8.150 nan 0.000 0.507 112 K N 1.108 121.532 120.400 0.040 0.000 2.365 112 K HA 0.027 4.348 4.320 0.002 0.000 0.197 112 K C -0.836 175.525 176.600 -0.398 0.000 1.042 112 K CA 0.997 57.167 56.287 -0.195 0.000 0.987 112 K CB -0.001 32.315 32.500 -0.307 0.000 0.779 112 K HN 0.744 nan 8.250 nan 0.000 0.484 113 Y N -0.084 120.219 120.300 0.005 0.000 2.512 113 Y HA 0.322 4.873 4.550 0.002 0.000 0.348 113 Y C 0.014 175.867 175.900 -0.078 0.000 0.990 113 Y CA -1.587 56.494 58.100 -0.032 0.000 1.033 113 Y CB 1.712 40.141 38.460 -0.052 0.000 1.259 113 Y HN -0.269 nan 8.280 nan 0.000 0.461 114 V N -1.254 118.691 119.914 0.052 0.000 3.113 114 V HA 0.961 5.082 4.120 0.002 0.000 0.316 114 V C -0.499 175.557 176.094 -0.063 0.000 1.125 114 V CA -0.727 61.556 62.300 -0.029 0.000 1.026 114 V CB 1.792 33.572 31.823 -0.072 0.000 1.080 114 V HN 0.748 nan 8.190 nan 0.000 0.444 115 S N 0.108 115.747 115.700 -0.102 0.000 2.565 115 S HA 0.844 5.315 4.470 0.002 0.000 0.269 115 S C -1.394 173.097 174.600 -0.181 0.000 1.153 115 S CA -0.133 57.952 58.200 -0.192 0.000 0.835 115 S CB 1.636 64.707 63.200 -0.215 0.000 1.122 115 S HN 1.999 nan 8.310 nan 0.000 0.462 116 H N -1.277 117.662 119.070 -0.219 0.000 3.042 116 H HA 0.606 5.163 4.556 0.002 0.000 0.346 116 H C 0.173 175.410 175.328 -0.152 0.000 1.294 116 H CA -0.373 55.506 56.048 -0.282 0.000 1.141 116 H CB 0.845 30.300 29.762 -0.512 0.000 1.872 116 H HN 0.702 nan 8.280 nan 0.000 0.541 117 G N -0.015 108.850 108.800 0.108 0.000 3.434 117 G HA2 0.477 4.438 3.960 0.002 0.000 0.258 117 G HA3 0.477 4.438 3.960 0.002 0.000 0.258 117 G C 0.261 175.411 174.900 0.416 0.000 1.128 117 G CA 0.026 45.246 45.100 0.200 0.000 0.792 117 G HN 0.891 nan 8.290 nan 0.000 0.539 118 A N 1.017 124.141 122.820 0.506 0.000 2.498 118 A HA 0.524 4.845 4.320 0.002 0.000 0.239 118 A C 1.135 178.900 177.584 0.302 0.000 1.068 118 A CA 0.515 52.755 52.037 0.338 0.000 0.766 118 A CB 0.063 19.199 19.000 0.227 0.000 1.003 118 A HN 0.611 nan 8.150 nan 0.000 0.497 119 T N -0.216 114.352 114.554 0.023 0.000 2.788 119 T HA 0.429 4.780 4.350 0.002 0.000 0.287 119 T C 1.299 175.998 174.700 -0.002 0.000 1.007 119 T CA 0.062 62.060 62.100 -0.170 0.000 1.005 119 T CB 1.115 69.752 68.868 -0.385 0.000 1.012 119 T HN 1.024 nan 8.240 nan 0.000 0.530 120 G N -0.079 108.705 108.800 -0.026 0.000 2.598 120 G HA2 0.011 3.972 3.960 0.002 0.000 0.215 120 G HA3 0.011 3.972 3.960 0.002 0.000 0.215 120 G C 1.133 176.019 174.900 -0.024 0.000 1.131 120 G CA -0.055 45.051 45.100 0.010 0.000 0.785 120 G HN 0.774 nan 8.290 nan 0.000 0.539 121 K N -0.018 120.349 120.400 -0.055 0.000 2.374 121 K HA 0.242 4.564 4.320 0.002 0.000 0.202 121 K C 1.259 177.844 176.600 -0.025 0.000 1.040 121 K CA -0.098 56.162 56.287 -0.045 0.000 1.085 121 K CB 1.328 33.787 32.500 -0.069 0.000 0.873 121 K HN 0.192 nan 8.250 nan 0.000 0.539 122 G N 0.340 109.128 108.800 -0.021 0.000 2.535 122 G HA2 0.046 4.007 3.960 0.002 0.000 0.303 122 G HA3 0.046 4.007 3.960 0.002 0.000 0.303 122 G C 0.230 175.119 174.900 -0.018 0.000 1.237 122 G CA -0.479 44.608 45.100 -0.021 0.000 0.986 122 G HN -0.037 nan 8.290 nan 0.000 0.494 123 N N -0.308 118.349 118.700 -0.071 0.000 2.336 123 N HA -0.057 4.684 4.740 0.002 0.000 0.177 123 N C 1.480 176.886 175.510 -0.173 0.000 1.018 123 N CA 0.571 53.535 53.050 -0.144 0.000 0.878 123 N CB 0.119 38.397 38.487 -0.348 0.000 0.997 123 N HN 0.440 nan 8.380 nan 0.000 0.433 124 D N 1.642 121.938 120.400 -0.173 0.000 2.178 124 D HA -0.149 4.492 4.640 0.002 0.000 0.201 124 D C 2.025 178.208 176.300 -0.195 0.000 0.980 124 D CA 0.702 54.544 54.000 -0.263 0.000 0.842 124 D CB -0.092 40.598 40.800 -0.183 0.000 0.948 124 D HN 0.561 nan 8.370 nan 0.000 0.472 125 Q N 0.637 120.389 119.800 -0.081 0.000 2.112 125 Q HA -0.131 4.210 4.340 0.002 0.000 0.206 125 Q C 2.197 178.167 176.000 -0.051 0.000 0.987 125 Q CA 1.454 57.197 55.803 -0.099 0.000 0.858 125 Q CB -0.601 28.203 28.738 0.110 0.000 0.905 125 Q HN 0.126 nan 8.270 nan 0.000 0.420 126 V N 1.346 121.246 119.914 -0.024 0.000 2.343 126 V HA -0.240 3.881 4.120 0.002 0.000 0.247 126 V C 2.437 178.467 176.094 -0.106 0.000 1.051 126 V CA 2.241 64.541 62.300 -0.001 0.000 1.036 126 V CB -0.700 31.173 31.823 0.084 0.000 0.654 126 V HN 0.339 nan 8.190 nan 0.000 0.451 127 R N -0.777 119.594 120.500 -0.215 0.000 2.066 127 R HA -0.086 4.255 4.340 0.002 0.000 0.232 127 R C 2.278 178.435 176.300 -0.239 0.000 1.131 127 R CA 1.667 57.591 56.100 -0.294 0.000 0.955 127 R CB -0.575 29.470 30.300 -0.426 0.000 0.851 127 R HN 0.386 nan 8.270 nan 0.000 0.432 128 F N 1.549 121.382 119.950 -0.196 0.000 2.065 128 F HA -0.203 4.325 4.527 0.001 0.000 0.298 128 F C 2.271 177.975 175.800 -0.160 0.000 1.112 128 F CA 1.583 59.472 58.000 -0.186 0.000 1.212 128 F CB -0.454 38.374 39.000 -0.287 0.000 0.975 128 F HN 0.069 nan 8.300 nan 0.000 0.476 129 E N -0.208 120.014 120.200 0.037 0.000 2.158 129 E HA -0.100 4.251 4.350 0.002 0.000 0.191 129 E C 2.352 178.899 176.600 -0.088 0.000 0.982 129 E CA 0.632 56.977 56.400 -0.092 0.000 0.823 129 E CB -0.250 29.456 29.700 0.011 0.000 0.766 129 E HN 0.367 nan 8.360 nan 0.000 0.468 130 L N 0.725 121.944 121.223 -0.007 0.000 2.046 130 L HA -0.171 4.170 4.340 0.002 0.000 0.208 130 L C 2.480 179.374 176.870 0.040 0.000 1.077 130 L CA 0.863 55.704 54.840 0.001 0.000 0.747 130 L CB -0.316 41.600 42.059 -0.237 0.000 0.896 130 L HN 0.075 nan 8.230 nan 0.000 0.432 131 S N -1.007 114.722 115.700 0.048 0.000 2.383 131 S HA -0.165 4.306 4.470 0.002 0.000 0.227 131 S C 2.150 176.745 174.600 -0.008 0.000 1.026 131 S CA 1.244 59.523 58.200 0.131 0.000 0.981 131 S CB -0.308 63.045 63.200 0.256 0.000 0.818 131 S HN 0.445 nan 8.310 nan 0.000 0.472 132 C N 0.594 119.852 119.300 -0.070 0.000 2.436 132 C HA -0.076 4.385 4.460 0.002 0.000 0.277 132 C C 2.397 177.324 174.990 -0.105 0.000 1.241 132 C CA 0.399 59.325 59.018 -0.152 0.000 1.721 132 C CB -1.490 26.085 27.740 -0.274 0.000 2.043 132 C HN 0.583 nan 8.230 nan 0.000 0.472 133 Y N 0.695 121.002 120.300 0.012 0.000 2.181 133 Y HA -0.149 4.402 4.550 0.002 0.000 0.288 133 Y C 2.935 178.840 175.900 0.008 0.000 1.146 133 Y CA 1.590 59.696 58.100 0.009 0.000 1.164 133 Y CB -1.256 37.216 38.460 0.019 0.000 0.982 133 Y HN 0.300 nan 8.280 nan 0.000 0.515 134 S N -0.256 115.546 115.700 0.171 0.000 2.368 134 S HA -0.140 4.331 4.470 0.002 0.000 0.225 134 S C 1.931 176.568 174.600 0.061 0.000 1.030 134 S CA 1.311 59.585 58.200 0.123 0.000 0.999 134 S CB -0.439 62.853 63.200 0.153 0.000 0.844 134 S HN 0.421 nan 8.310 nan 0.000 0.459 135 L N 0.222 121.440 121.223 -0.007 0.000 2.307 135 L HA 0.331 4.672 4.340 0.002 0.000 0.211 135 L C 0.844 177.699 176.870 -0.025 0.000 1.099 135 L CA 0.608 55.413 54.840 -0.059 0.000 0.816 135 L CB -0.097 41.860 42.059 -0.170 0.000 0.952 135 L HN 0.335 nan 8.230 nan 0.000 0.455 136 A N -0.962 121.859 122.820 0.001 0.000 2.855 136 A HA 0.481 4.802 4.320 0.002 0.000 0.313 136 A C -2.114 175.515 177.584 0.075 0.000 1.173 136 A CA -0.852 51.192 52.037 0.012 0.000 0.753 136 A CB 0.327 19.311 19.000 -0.027 0.000 1.200 136 A HN -0.112 nan 8.150 nan 0.000 0.442 137 P HA -0.197 nan 4.420 nan 0.000 0.218 137 P C 1.119 178.483 177.300 0.107 0.000 1.146 137 P CA 1.421 64.588 63.100 0.112 0.000 0.813 137 P CB 0.261 31.993 31.700 0.054 0.000 0.778 138 Q N -0.936 118.900 119.800 0.061 0.000 2.425 138 Q HA 0.071 4.412 4.340 0.002 0.000 0.204 138 Q C 0.664 176.680 176.000 0.026 0.000 0.933 138 Q CA -0.204 55.618 55.803 0.032 0.000 0.939 138 Q CB -0.437 28.299 28.738 -0.003 0.000 1.044 138 Q HN 0.331 nan 8.270 nan 0.000 0.513 139 I N -1.077 119.521 120.570 0.047 0.000 2.938 139 I HA 0.075 4.246 4.170 0.002 0.000 0.285 139 I C -0.118 176.025 176.117 0.043 0.000 1.182 139 I CA -0.223 61.066 61.300 -0.017 0.000 1.388 139 I CB 0.399 38.361 38.000 -0.064 0.000 1.390 139 I HN -0.254 nan 8.210 nan 0.000 0.600 140 K N 2.989 123.345 120.400 -0.073 0.000 2.207 140 K HA 0.754 5.075 4.320 0.002 0.000 0.255 140 K C -1.334 175.307 176.600 0.069 0.000 0.941 140 K CA -0.944 55.350 56.287 0.012 0.000 0.825 140 K CB 2.265 34.656 32.500 -0.182 0.000 1.119 140 K HN 0.479 nan 8.250 nan 0.000 0.430 141 V N 3.831 123.824 119.914 0.131 0.000 2.483 141 V HA 0.435 4.556 4.120 0.002 0.000 0.295 141 V C -0.319 175.821 176.094 0.077 0.000 1.035 141 V CA -0.848 61.489 62.300 0.061 0.000 0.896 141 V CB 1.427 33.257 31.823 0.012 0.000 0.986 141 V HN 0.604 nan 8.190 nan 0.000 0.447 142 I N 3.692 124.240 120.570 -0.037 0.000 2.354 142 I HA 0.637 4.808 4.170 0.002 0.000 0.286 142 I C 0.277 176.226 176.117 -0.281 0.000 1.007 142 I CA -0.299 60.928 61.300 -0.122 0.000 1.167 142 I CB 1.627 39.496 38.000 -0.219 0.000 1.320 142 I HN 0.681 nan 8.210 nan 0.000 0.458 143 A N 8.098 130.762 122.820 -0.260 0.000 2.802 143 A HA 0.580 4.901 4.320 0.002 0.000 0.344 143 A C -1.959 175.431 177.584 -0.323 0.000 1.215 143 A CA -1.407 50.382 52.037 -0.414 0.000 0.821 143 A CB 0.109 18.979 19.000 -0.217 0.000 1.099 143 A HN 0.438 nan 8.150 nan 0.000 0.479 144 P HA -0.202 nan 4.420 nan 0.000 0.216 144 P C 0.923 177.825 177.300 -0.663 0.000 1.157 144 P CA 1.438 63.885 63.100 -1.088 0.000 0.880 144 P CB -0.035 30.274 31.700 -2.318 0.000 0.791 145 W N -0.395 120.713 121.300 -0.321 0.000 2.480 145 W HA -0.099 4.562 4.660 0.003 0.000 0.257 145 W C 2.005 178.629 176.519 0.175 0.000 1.235 145 W CA 0.286 57.663 57.345 0.053 0.000 1.218 145 W CB -0.373 29.100 29.460 0.022 0.000 1.131 145 W HN -0.025 nan 8.180 nan 0.000 0.606 146 R N -0.954 119.745 120.500 0.331 0.000 2.437 146 R HA 0.200 4.541 4.340 0.002 0.000 0.257 146 R C 0.230 176.773 176.300 0.405 0.000 0.927 146 R CA -0.072 56.241 56.100 0.354 0.000 1.078 146 R CB 0.062 30.484 30.300 0.204 0.000 1.161 146 R HN 0.150 nan 8.270 nan 0.000 0.529 147 M N 1.687 121.436 119.600 0.249 0.000 2.084 147 M HA 0.194 4.675 4.480 0.002 0.000 0.351 147 M C -1.794 174.355 176.300 -0.253 0.000 1.240 147 M CA -2.055 53.286 55.300 0.067 0.000 1.083 147 M CB 1.431 34.056 32.600 0.041 0.000 1.593 147 M HN -0.264 nan 8.290 nan 0.000 0.463 148 P HA -0.262 nan 4.420 nan 0.000 0.215 148 P C 1.105 178.118 177.300 -0.478 0.000 1.163 148 P CA 1.460 64.069 63.100 -0.818 0.000 0.894 148 P CB -0.154 31.348 31.700 -0.330 0.000 0.791 149 E N -1.104 118.993 120.200 -0.171 0.000 2.233 149 E HA -0.239 4.112 4.350 0.002 0.000 0.199 149 E C 1.886 178.438 176.600 -0.081 0.000 1.004 149 E CA 1.400 57.778 56.400 -0.038 0.000 0.819 149 E CB -1.272 28.514 29.700 0.143 0.000 0.738 149 E HN 0.311 nan 8.360 nan 0.000 0.478 150 F N 1.336 121.080 119.950 -0.342 0.000 2.315 150 F HA 0.037 4.565 4.527 0.002 0.000 0.284 150 F C 2.461 177.989 175.800 -0.454 0.000 1.049 150 F CA 0.681 58.330 58.000 -0.585 0.000 1.323 150 F CB -0.343 38.069 39.000 -0.981 0.000 1.113 150 F HN 0.013 nan 8.300 nan 0.000 0.544 151 Y N -0.809 119.521 120.300 0.050 0.000 2.373 151 Y HA 0.068 4.620 4.550 0.002 0.000 0.293 151 Y C 1.721 177.653 175.900 0.053 0.000 1.129 151 Y CA 0.934 59.146 58.100 0.187 0.000 1.226 151 Y CB -1.109 37.589 38.460 0.398 0.000 1.000 151 Y HN -0.027 nan 8.280 nan 0.000 0.549 152 N N 1.540 120.195 118.700 -0.076 0.000 2.354 152 N HA -0.112 4.629 4.740 0.002 0.000 0.179 152 N C 1.889 177.303 175.510 -0.160 0.000 1.021 152 N CA 1.410 54.439 53.050 -0.034 0.000 0.887 152 N CB -0.297 38.117 38.487 -0.121 0.000 0.974 152 N HN 0.682 nan 8.380 nan 0.000 0.437 153 R N -0.011 120.246 120.500 -0.405 0.000 2.093 153 R HA 0.011 4.352 4.340 0.002 0.000 0.224 153 R C -0.156 175.740 176.300 -0.673 0.000 1.101 153 R CA 0.886 56.613 56.100 -0.621 0.000 0.979 153 R CB -0.318 29.491 30.300 -0.818 0.000 0.877 153 R HN -0.034 nan 8.270 nan 0.000 0.441 154 F N 3.303 123.125 119.950 -0.212 0.000 2.334 154 F HA 0.282 4.809 4.527 0.001 0.000 0.343 154 F C 0.207 176.078 175.800 0.118 0.000 1.136 154 F CA -1.145 56.787 58.000 -0.114 0.000 1.237 154 F CB 0.658 39.478 39.000 -0.301 0.000 1.525 154 F HN -0.070 nan 8.300 nan 0.000 0.528 158 N N 1.533 120.266 118.700 0.056 0.000 2.416 158 N HA -0.030 4.711 4.740 0.002 0.000 0.177 158 N C 0.351 175.911 175.510 0.083 0.000 1.036 158 N CA 1.161 54.243 53.050 0.054 0.000 0.901 158 N CB 0.293 38.804 38.487 0.039 0.000 0.976 158 N HN 0.529 nan 8.380 nan 0.000 0.444 159 D N 0.503 120.974 120.400 0.119 0.000 2.194 159 D HA -0.043 4.598 4.640 0.002 0.000 0.204 159 D C 1.935 178.360 176.300 0.209 0.000 0.964 159 D CA 0.276 54.384 54.000 0.181 0.000 0.846 159 D CB 0.111 41.038 40.800 0.212 0.000 0.962 159 D HN 0.096 nan 8.370 nan 0.000 0.490 160 L N 0.767 122.047 121.223 0.095 0.000 2.056 160 L HA -0.076 4.265 4.340 0.002 0.000 0.207 160 L C 2.284 179.163 176.870 0.017 0.000 1.078 160 L CA 1.104 55.880 54.840 -0.107 0.000 0.749 160 L CB -0.389 41.605 42.059 -0.108 0.000 0.901 160 L HN -0.047 nan 8.230 nan 0.000 0.433 161 M N -0.904 118.725 119.600 0.048 0.000 2.108 161 M HA -0.200 4.281 4.480 0.002 0.000 0.261 161 M C 2.095 178.441 176.300 0.077 0.000 1.066 161 M CA 1.513 56.844 55.300 0.052 0.000 1.107 161 M CB -0.928 31.693 32.600 0.036 0.000 1.356 161 M HN 0.255 nan 8.290 nan 0.000 0.406 162 E N -0.964 119.298 120.200 0.103 0.000 2.106 162 E HA -0.201 4.150 4.350 0.002 0.000 0.192 162 E C 1.864 178.557 176.600 0.156 0.000 0.984 162 E CA 1.153 57.621 56.400 0.113 0.000 0.806 162 E CB -0.776 28.997 29.700 0.121 0.000 0.750 162 E HN 0.616 nan 8.360 nan 0.000 0.458 163 Y N 1.624 121.967 120.300 0.073 0.000 2.145 163 Y HA -0.220 4.331 4.550 0.001 0.000 0.286 163 Y C 2.328 178.295 175.900 0.112 0.000 1.145 163 Y CA 1.757 59.920 58.100 0.104 0.000 1.148 163 Y CB -0.347 38.075 38.460 -0.064 0.000 0.981 163 Y HN 0.021 nan 8.280 nan 0.000 0.507 164 A N 0.837 123.746 122.820 0.149 0.000 1.873 164 A HA -0.269 4.052 4.320 0.002 0.000 0.218 164 A C 2.233 179.838 177.584 0.035 0.000 1.193 164 A CA 2.368 54.451 52.037 0.077 0.000 0.629 164 A CB -0.718 18.328 19.000 0.077 0.000 0.826 164 A HN 0.542 nan 8.150 nan 0.000 0.447 165 K N -0.772 119.650 120.400 0.037 0.000 2.103 165 K HA -0.199 4.122 4.320 0.002 0.000 0.207 165 K C 2.249 178.844 176.600 -0.009 0.000 1.048 165 K CA 1.770 58.066 56.287 0.016 0.000 0.930 165 K CB -0.214 32.297 32.500 0.019 0.000 0.716 165 K HN 0.638 nan 8.250 nan 0.000 0.444 166 Q N -0.524 119.269 119.800 -0.012 0.000 2.297 166 Q HA -0.094 4.247 4.340 0.002 0.000 0.204 166 Q C 0.807 176.661 176.000 -0.243 0.000 0.962 166 Q CA 1.046 56.794 55.803 -0.092 0.000 0.879 166 Q CB 0.144 28.844 28.738 -0.063 0.000 0.947 166 Q HN 0.443 nan 8.270 nan 0.000 0.462 167 H N -1.513 117.421 119.070 -0.226 0.000 2.542 167 H HA 0.274 4.831 4.556 0.002 0.000 0.283 167 H C 0.608 175.873 175.328 -0.107 0.000 1.059 167 H CA 0.384 56.311 56.048 -0.202 0.000 1.162 167 H CB 0.798 30.363 29.762 -0.329 0.000 1.539 167 H HN 0.294 nan 8.280 nan 0.000 0.543 168 G N 1.304 110.105 108.800 0.001 0.000 2.273 168 G HA2 -0.302 3.659 3.960 0.002 0.000 0.280 168 G HA3 -0.302 3.659 3.960 0.002 0.000 0.280 168 G C 0.001 174.917 174.900 0.026 0.000 1.047 168 G CA 0.095 45.198 45.100 0.005 0.000 0.869 168 G HN 0.407 nan 8.290 nan 0.000 0.502 169 I N 1.279 121.873 120.570 0.039 0.000 2.396 169 I HA 0.225 4.396 4.170 0.002 0.000 0.289 169 I C -1.607 174.532 176.117 0.037 0.000 1.056 169 I CA -2.154 59.176 61.300 0.050 0.000 1.365 169 I CB 1.030 39.073 38.000 0.073 0.000 1.407 169 I HN -0.075 nan 8.210 nan 0.000 0.509 170 P HA 0.172 nan 4.420 nan 0.000 0.268 170 P C -0.665 176.644 177.300 0.015 0.000 1.204 170 P CA 0.121 63.233 63.100 0.020 0.000 0.768 170 P CB 0.431 32.142 31.700 0.019 0.000 0.842 171 I N 4.496 125.069 120.570 0.005 0.000 2.355 171 I HA 0.277 4.448 4.170 0.002 0.000 0.288 171 I C -1.821 174.288 176.117 -0.014 0.000 0.999 171 I CA -2.381 58.917 61.300 -0.005 0.000 1.163 171 I CB 0.993 38.990 38.000 -0.005 0.000 1.316 171 I HN 0.206 nan 8.210 nan 0.000 0.454 172 P HA -0.064 nan 4.420 nan 0.000 0.267 172 P C 0.554 177.836 177.300 -0.031 0.000 1.195 172 P CA -0.223 62.859 63.100 -0.029 0.000 0.773 172 P CB 0.546 32.221 31.700 -0.041 0.000 0.837 173 V N -1.520 118.376 119.914 -0.030 0.000 3.331 173 V HA 0.121 4.242 4.120 0.002 0.000 0.332 173 V C 0.941 177.014 176.094 -0.036 0.000 1.341 173 V CA 0.680 62.962 62.300 -0.030 0.000 1.218 173 V CB -1.065 30.744 31.823 -0.023 0.000 1.152 173 V HN 0.688 nan 8.190 nan 0.000 0.445 174 T N -0.273 114.254 114.554 -0.045 0.000 3.287 174 T HA 0.366 4.717 4.350 0.002 0.000 0.253 174 T C -0.620 174.045 174.700 -0.058 0.000 0.975 174 T CA -0.731 61.341 62.100 -0.046 0.000 0.912 174 T CB -0.841 67.999 68.868 -0.047 0.000 1.071 174 T HN 0.663 nan 8.240 nan 0.000 0.578 175 P HA 0.129 nan 4.420 nan 0.000 0.270 175 P C 0.103 177.326 177.300 -0.128 0.000 1.216 175 P CA -0.343 62.708 63.100 -0.083 0.000 0.788 175 P CB 0.689 32.346 31.700 -0.072 0.000 0.883 176 K N 1.578 121.893 120.400 -0.142 0.000 2.518 176 K HA 0.068 4.389 4.320 0.002 0.000 0.276 176 K C 0.375 176.784 176.600 -0.317 0.000 0.974 176 K CA 0.340 56.504 56.287 -0.205 0.000 0.986 176 K CB 0.039 32.441 32.500 -0.164 0.000 0.901 176 K HN 0.461 nan 8.250 nan 0.000 0.497 177 N N 2.449 120.839 118.700 -0.516 0.000 2.417 177 N HA 0.258 4.999 4.740 0.002 0.000 0.300 177 N C -2.317 172.721 175.510 -0.786 0.000 1.102 177 N CA -1.539 50.950 53.050 -0.935 0.000 0.886 177 N CB 1.429 38.875 38.487 -1.735 0.000 1.203 177 N HN 0.158 nan 8.380 nan 0.000 0.496 178 P HA 0.163 nan 4.420 nan 0.000 0.237 178 P C -1.153 176.177 177.300 0.050 0.000 1.723 178 P CA 0.041 63.028 63.100 -0.189 0.000 0.882 178 P CB -0.740 30.939 31.700 -0.033 0.000 1.810 179 W N -1.725 119.553 121.300 -0.037 0.000 3.059 179 W HA 0.577 5.237 4.660 -0.000 0.000 0.329 179 W C -1.157 175.346 176.519 -0.027 0.000 1.246 179 W CA -1.098 56.227 57.345 -0.034 0.000 1.190 179 W CB -0.071 29.371 29.460 -0.031 0.000 1.423 179 W HN -0.145 nan 8.180 nan 0.000 0.571 180 S N 1.333 117.173 115.700 0.233 0.000 2.578 180 S HA 0.824 5.295 4.470 0.002 0.000 0.283 180 S C -0.571 174.155 174.600 0.210 0.000 1.195 180 S CA -0.836 57.439 58.200 0.126 0.000 1.050 180 S CB 1.447 64.666 63.200 0.032 0.000 1.012 180 S HN 0.562 nan 8.310 nan 0.000 0.511 181 M N 1.865 121.520 119.600 0.091 0.000 2.456 181 M HA 0.452 4.933 4.480 0.002 0.000 0.324 181 M C -1.296 174.945 176.300 -0.098 0.000 1.124 181 M CA -0.413 54.859 55.300 -0.046 0.000 0.959 181 M CB 1.914 34.491 32.600 -0.038 0.000 1.692 181 M HN 0.786 nan 8.290 nan 0.000 0.444 182 D N 1.758 122.057 120.400 -0.168 0.000 2.593 182 D HA 0.286 4.927 4.640 0.002 0.000 0.251 182 D C -1.500 174.729 176.300 -0.118 0.000 1.140 182 D CA -0.257 53.693 54.000 -0.083 0.000 0.855 182 D CB 1.422 42.234 40.800 0.020 0.000 1.267 182 D HN 0.573 nan 8.370 nan 0.000 0.532 183 E N 2.981 123.148 120.200 -0.055 0.000 2.248 183 E HA 0.473 4.824 4.350 0.002 0.000 0.267 183 E C -1.082 175.554 176.600 0.059 0.000 0.877 183 E CA -0.677 55.713 56.400 -0.017 0.000 0.759 183 E CB 1.095 30.769 29.700 -0.043 0.000 1.182 183 E HN 0.603 nan 8.360 nan 0.000 0.418 184 N N 2.539 121.329 118.700 0.151 0.000 3.418 184 N HA 0.127 4.868 4.740 0.002 0.000 0.316 184 N C 0.025 175.673 175.510 0.230 0.000 1.601 184 N CA -0.744 52.384 53.050 0.129 0.000 0.805 184 N CB 0.040 38.532 38.487 0.008 0.000 1.873 184 N HN 0.394 nan 8.380 nan 0.000 0.615 185 L N -0.563 120.828 121.223 0.281 0.000 2.131 185 L HA 0.177 4.518 4.340 0.002 0.000 0.210 185 L C 1.789 178.939 176.870 0.467 0.000 1.092 185 L CA 1.710 56.762 54.840 0.353 0.000 0.759 185 L CB -0.609 41.666 42.059 0.359 0.000 0.903 185 L HN 0.821 nan 8.230 nan 0.000 0.435 186 M N -2.277 117.620 119.600 0.495 0.000 2.435 186 M HA 0.057 4.538 4.480 0.002 0.000 0.265 186 M C 0.306 176.868 176.300 0.437 0.000 1.104 186 M CA 0.893 56.478 55.300 0.475 0.000 1.140 186 M CB 0.070 32.848 32.600 0.296 0.000 1.372 186 M HN 0.622 nan 8.290 nan 0.000 0.456 187 H N -2.841 116.373 119.070 0.239 0.000 2.887 187 H HA 0.512 5.069 4.556 0.002 0.000 0.290 187 H C -1.852 173.562 175.328 0.144 0.000 1.429 187 H CA -1.303 54.865 56.048 0.200 0.000 1.137 187 H CB 1.261 31.162 29.762 0.232 0.000 1.824 187 H HN 0.115 nan 8.280 nan 0.000 0.520 188 I N 1.656 122.102 120.570 -0.207 0.000 2.582 188 I HA 0.478 4.649 4.170 0.002 0.000 0.292 188 I C -1.197 174.461 176.117 -0.766 0.000 1.066 188 I CA -0.509 60.477 61.300 -0.523 0.000 1.053 188 I CB 2.066 39.875 38.000 -0.317 0.000 1.241 188 I HN 0.664 nan 8.210 nan 0.000 0.421 189 S N 5.744 120.949 115.700 -0.824 0.000 2.482 189 S HA 0.680 5.151 4.470 0.002 0.000 0.303 189 S C -1.633 172.589 174.600 -0.630 0.000 1.091 189 S CA -0.289 57.562 58.200 -0.583 0.000 1.057 189 S CB 0.875 63.983 63.200 -0.153 0.000 1.031 189 S HN 0.471 nan 8.310 nan 0.000 0.485 190 Y N 2.231 122.293 120.300 -0.396 0.000 2.391 190 Y HA 0.482 5.034 4.550 0.003 0.000 0.341 190 Y C 0.948 176.662 175.900 -0.310 0.000 0.965 190 Y CA -0.769 57.142 58.100 -0.316 0.000 1.067 190 Y CB 1.754 39.863 38.460 -0.585 0.000 1.199 190 Y HN 0.878 nan 8.280 nan 0.000 0.450 191 E N 1.027 121.221 120.200 -0.009 0.000 2.661 191 E HA 0.455 4.806 4.350 0.002 0.000 0.202 191 E C 0.282 176.888 176.600 0.010 0.000 0.911 191 E CA 0.217 56.594 56.400 -0.039 0.000 1.581 191 E CB 0.118 29.767 29.700 -0.084 0.000 1.667 191 E HN 0.544 nan 8.360 nan 0.000 0.911 192 A N 1.132 123.992 122.820 0.067 0.000 2.951 192 A HA 0.753 5.074 4.320 0.002 0.000 0.239 192 A C 1.279 178.917 177.584 0.090 0.000 1.623 192 A CA 0.354 52.419 52.037 0.046 0.000 0.868 192 A CB -0.496 18.512 19.000 0.012 0.000 1.712 192 A HN 0.648 nan 8.150 nan 0.000 0.558 193 G N -0.957 107.877 108.800 0.057 0.000 2.561 193 G HA2 -0.237 3.724 3.960 0.002 0.000 0.289 193 G HA3 -0.237 3.724 3.960 0.002 0.000 0.289 193 G C 0.687 175.627 174.900 0.068 0.000 1.169 193 G CA 1.529 46.671 45.100 0.069 0.000 0.980 193 G HN 1.748 nan 8.290 nan 0.000 0.550 194 I N 0.095 120.729 120.570 0.107 0.000 2.916 194 I HA 0.237 4.408 4.170 0.002 0.000 0.267 194 I C 2.329 178.462 176.117 0.026 0.000 1.263 194 I CA 1.391 62.734 61.300 0.071 0.000 1.471 194 I CB -0.477 37.582 38.000 0.098 0.000 1.089 194 I HN 0.335 nan 8.210 nan 0.000 0.468 195 L N 0.164 121.395 121.223 0.014 0.000 2.567 195 L HA 0.142 4.483 4.340 0.002 0.000 0.225 195 L C 2.183 179.035 176.870 -0.030 0.000 1.119 195 L CA 0.356 55.170 54.840 -0.043 0.000 0.871 195 L CB -0.448 41.555 42.059 -0.094 0.000 1.036 195 L HN 0.237 nan 8.230 nan 0.000 0.459 196 E N 0.171 120.366 120.200 -0.008 0.000 2.268 196 E HA -0.138 4.213 4.350 0.002 0.000 0.195 196 E C 0.674 177.269 176.600 -0.008 0.000 0.995 196 E CA 0.290 56.685 56.400 -0.007 0.000 0.836 196 E CB 0.076 29.774 29.700 -0.003 0.000 0.763 196 E HN 0.235 nan 8.360 nan 0.000 0.491 197 N N 0.864 119.560 118.700 -0.008 0.000 2.469 197 N HA 0.044 4.785 4.740 0.002 0.000 0.239 197 N C -2.209 173.294 175.510 -0.012 0.000 1.053 197 N CA -2.035 51.011 53.050 -0.007 0.000 0.937 197 N CB 1.158 39.643 38.487 -0.004 0.000 1.163 197 N HN -0.170 nan 8.380 nan 0.000 0.509 198 P HA -0.012 nan 4.420 nan 0.000 0.237 198 P C 0.945 178.239 177.300 -0.010 0.000 1.178 198 P CA 0.722 63.815 63.100 -0.011 0.000 0.766 198 P CB 0.423 32.121 31.700 -0.004 0.000 0.876 199 K N -0.407 119.989 120.400 -0.008 0.000 2.167 199 K HA -0.004 4.317 4.320 0.002 0.000 0.203 199 K C 0.271 176.865 176.600 -0.010 0.000 1.052 199 K CA 0.407 56.691 56.287 -0.007 0.000 0.956 199 K CB -0.095 32.403 32.500 -0.004 0.000 0.735 199 K HN 0.069 nan 8.250 nan 0.000 0.451 200 N N 2.563 121.254 118.700 -0.015 0.000 2.497 200 N HA 0.012 4.753 4.740 0.002 0.000 0.268 200 N C -0.888 174.602 175.510 -0.034 0.000 1.171 200 N CA 0.265 53.303 53.050 -0.020 0.000 0.948 200 N CB 1.083 39.559 38.487 -0.018 0.000 1.069 200 N HN 0.166 nan 8.380 nan 0.000 0.460 201 Q N 0.638 120.419 119.800 -0.032 0.000 2.259 201 Q HA 0.490 4.831 4.340 0.002 0.000 0.249 201 Q C -0.095 175.860 176.000 -0.075 0.000 0.914 201 Q CA -0.766 55.014 55.803 -0.038 0.000 0.904 201 Q CB 0.980 29.709 28.738 -0.016 0.000 1.213 201 Q HN 0.614 nan 8.270 nan 0.000 0.428 202 A N 3.924 126.676 122.820 -0.113 0.000 2.567 202 A HA 0.191 4.512 4.320 0.002 0.000 0.240 202 A C -2.022 175.472 177.584 -0.150 0.000 1.053 202 A CA -0.821 51.073 52.037 -0.239 0.000 0.755 202 A CB -0.638 18.160 19.000 -0.337 0.000 0.978 202 A HN 0.417 nan 8.150 nan 0.000 0.507 203 P HA 0.252 nan 4.420 nan 0.000 0.274 203 P C -2.051 175.209 177.300 -0.066 0.000 1.231 203 P CA -1.421 61.632 63.100 -0.077 0.000 0.790 203 P CB 0.082 31.769 31.700 -0.022 0.000 0.951 204 P HA -0.096 nan 4.420 nan 0.000 0.218 204 P C 1.409 178.751 177.300 0.071 0.000 1.149 204 P CA 1.523 64.670 63.100 0.078 0.000 0.817 204 P CB -0.334 31.398 31.700 0.054 0.000 0.785 205 G N -0.135 108.688 108.800 0.039 0.000 2.708 205 G HA2 -0.158 3.803 3.960 0.002 0.000 0.210 205 G HA3 -0.158 3.803 3.960 0.002 0.000 0.210 205 G C 1.272 176.188 174.900 0.027 0.000 1.141 205 G CA -0.049 45.088 45.100 0.061 0.000 0.788 205 G HN 0.183 nan 8.290 nan 0.000 0.531 206 L N -0.154 120.940 121.223 -0.215 0.000 2.109 206 L HA 0.237 4.578 4.340 0.002 0.000 0.207 206 L C 0.396 176.874 176.870 -0.654 0.000 1.086 206 L CA 0.718 55.148 54.840 -0.683 0.000 0.760 206 L CB -0.928 40.348 42.059 -1.306 0.000 0.910 206 L HN 0.284 nan 8.230 nan 0.000 0.437 207 Y N 0.822 120.963 120.300 -0.265 0.000 2.585 207 Y HA 0.092 4.643 4.550 0.001 0.000 0.354 207 Y C 1.796 177.692 175.900 -0.007 0.000 1.024 207 Y CA 0.291 58.296 58.100 -0.158 0.000 1.321 207 Y CB 0.357 38.744 38.460 -0.121 0.000 1.151 207 Y HN 0.139 nan 8.280 nan 0.000 0.525 208 T N -1.997 112.679 114.554 0.202 0.000 3.037 208 T HA 0.061 4.412 4.350 0.002 0.000 0.252 208 T C 1.505 176.300 174.700 0.159 0.000 1.073 208 T CA 0.287 62.498 62.100 0.184 0.000 1.091 208 T CB 0.248 69.245 68.868 0.214 0.000 0.935 208 T HN 0.450 nan 8.240 nan 0.000 0.488 209 K N 1.517 122.028 120.400 0.184 0.000 2.335 209 K HA 0.133 4.454 4.320 0.002 0.000 0.195 209 K C 0.396 177.059 176.600 0.105 0.000 1.058 209 K CA 0.642 57.010 56.287 0.135 0.000 0.988 209 K CB 0.590 33.176 32.500 0.143 0.000 0.880 209 K HN 0.519 nan 8.250 nan 0.000 0.513 210 T N -0.812 113.812 114.554 0.118 0.000 2.823 210 T HA 0.247 4.598 4.350 0.002 0.000 0.279 210 T C -0.260 174.457 174.700 0.029 0.000 0.998 210 T CA -0.922 61.214 62.100 0.059 0.000 0.994 210 T CB 1.982 70.874 68.868 0.040 0.000 0.960 210 T HN -0.153 nan 8.240 nan 0.000 0.448 211 Q N 1.801 121.602 119.800 0.001 0.000 2.349 211 Q HA 0.088 4.429 4.340 0.002 0.000 0.287 211 Q C -0.079 175.892 176.000 -0.048 0.000 1.044 211 Q CA 0.250 56.042 55.803 -0.019 0.000 0.918 211 Q CB 0.284 29.001 28.738 -0.035 0.000 1.242 211 Q HN 0.754 nan 8.270 nan 0.000 0.405 212 D N 4.510 124.879 120.400 -0.051 0.000 2.531 212 D HA -0.015 4.626 4.640 0.002 0.000 0.239 212 D C -1.813 174.451 176.300 -0.059 0.000 1.144 212 D CA -1.331 52.622 54.000 -0.079 0.000 0.869 212 D CB 0.987 41.759 40.800 -0.046 0.000 1.160 212 D HN 0.406 nan 8.370 nan 0.000 0.484 213 P HA -0.066 nan 4.420 nan 0.000 0.222 213 P C 0.686 177.976 177.300 -0.016 0.000 1.147 213 P CA 1.118 64.197 63.100 -0.034 0.000 0.790 213 P CB 0.126 31.800 31.700 -0.044 0.000 0.780 214 A N -0.511 122.294 122.820 -0.025 0.000 2.168 214 A HA -0.090 4.231 4.320 0.002 0.000 0.215 214 A C 1.833 179.411 177.584 -0.010 0.000 1.152 214 A CA 1.197 53.226 52.037 -0.014 0.000 0.716 214 A CB -0.682 18.309 19.000 -0.015 0.000 0.794 214 A HN 0.191 nan 8.150 nan 0.000 0.465 215 K N -0.626 119.766 120.400 -0.014 0.000 2.355 215 K HA 0.362 4.683 4.320 0.002 0.000 0.198 215 K C 0.637 177.227 176.600 -0.017 0.000 1.039 215 K CA 0.310 56.590 56.287 -0.013 0.000 1.075 215 K CB 0.483 32.975 32.500 -0.013 0.000 0.870 215 K HN 0.363 nan 8.250 nan 0.000 0.540 216 A N 3.008 125.820 122.820 -0.014 0.000 2.425 216 A HA 0.228 4.549 4.320 0.002 0.000 0.242 216 A C -2.311 175.269 177.584 -0.006 0.000 1.077 216 A CA -0.980 51.044 52.037 -0.022 0.000 0.781 216 A CB -0.279 18.732 19.000 0.019 0.000 1.020 216 A HN -0.062 nan 8.150 nan 0.000 0.494 217 P HA -0.024 nan 4.420 nan 0.000 0.266 217 P C 0.316 177.660 177.300 0.073 0.000 1.186 217 P CA 0.176 63.276 63.100 -0.001 0.000 0.767 217 P CB 0.425 32.091 31.700 -0.057 0.000 0.820 218 N N -0.381 118.349 118.700 0.050 0.000 2.300 218 N HA -0.025 4.716 4.740 0.002 0.000 0.179 218 N C 0.144 175.686 175.510 0.053 0.000 1.016 218 N CA 1.059 54.136 53.050 0.045 0.000 0.876 218 N CB -0.293 38.209 38.487 0.024 0.000 0.979 218 N HN 0.399 nan 8.380 nan 0.000 0.432 219 T N 3.585 118.180 114.554 0.068 0.000 2.817 219 T HA 0.281 4.632 4.350 0.002 0.000 0.293 219 T C -2.324 172.450 174.700 0.124 0.000 0.964 219 T CA -1.222 60.919 62.100 0.068 0.000 1.085 219 T CB 1.946 70.850 68.868 0.060 0.000 0.921 219 T HN 0.098 nan 8.240 nan 0.000 0.502 220 P HA 0.231 nan 4.420 nan 0.000 0.274 220 P C -0.767 176.524 177.300 -0.017 0.000 1.246 220 P CA -0.470 62.603 63.100 -0.046 0.000 0.795 220 P CB 0.805 32.454 31.700 -0.085 0.000 1.006 221 D N 0.806 121.111 120.400 -0.158 0.000 2.280 221 D HA 0.330 4.971 4.640 0.002 0.000 0.236 221 D C -0.258 176.020 176.300 -0.036 0.000 1.082 221 D CA -0.175 53.823 54.000 -0.004 0.000 0.834 221 D CB 1.076 41.933 40.800 0.095 0.000 1.100 221 D HN 0.263 nan 8.370 nan 0.000 0.486 222 I N 2.602 123.179 120.570 0.011 0.000 2.339 222 I HA 0.399 4.570 4.170 0.002 0.000 0.290 222 I C -1.519 174.623 176.117 0.041 0.000 0.994 222 I CA -0.345 60.961 61.300 0.009 0.000 1.191 222 I CB 0.753 38.751 38.000 -0.003 0.000 1.343 222 I HN 0.154 nan 8.210 nan 0.000 0.458 223 L N 5.762 127.011 121.223 0.044 0.000 2.333 223 L HA 0.638 4.979 4.340 0.002 0.000 0.269 223 L C -0.255 176.647 176.870 0.053 0.000 1.010 223 L CA -0.763 54.121 54.840 0.073 0.000 0.818 223 L CB 1.846 43.962 42.059 0.096 0.000 1.306 223 L HN 0.626 nan 8.230 nan 0.000 0.430 224 E N 2.422 122.655 120.200 0.055 0.000 2.129 224 E HA 0.525 4.876 4.350 0.002 0.000 0.268 224 E C -1.395 175.230 176.600 0.040 0.000 0.900 224 E CA -0.532 55.892 56.400 0.039 0.000 0.755 224 E CB 1.387 31.101 29.700 0.024 0.000 1.117 224 E HN 0.448 nan 8.360 nan 0.000 0.410 225 I N 3.617 124.216 120.570 0.048 0.000 2.354 225 I HA 0.289 4.460 4.170 0.002 0.000 0.292 225 I C 0.028 176.139 176.117 -0.011 0.000 0.989 225 I CA -0.627 60.665 61.300 -0.014 0.000 1.188 225 I CB 1.652 39.641 38.000 -0.018 0.000 1.342 225 I HN 0.494 nan 8.210 nan 0.000 0.457 226 E N 5.762 125.883 120.200 -0.130 0.000 2.191 226 E HA 0.525 4.876 4.350 0.002 0.000 0.278 226 E C -1.596 174.846 176.600 -0.265 0.000 0.972 226 E CA -0.563 55.802 56.400 -0.059 0.000 0.804 226 E CB 1.270 30.956 29.700 -0.024 0.000 1.110 226 E HN 0.331 nan 8.360 nan 0.000 0.394 227 F N 2.597 122.522 119.950 -0.042 0.000 2.538 227 F HA 0.502 5.030 4.527 0.001 0.000 0.325 227 F C 0.028 175.797 175.800 -0.051 0.000 1.066 227 F CA -0.767 57.193 58.000 -0.067 0.000 0.946 227 F CB 1.901 40.865 39.000 -0.061 0.000 1.199 227 F HN 0.270 nan 8.300 nan 0.000 0.473 228 K N 1.379 121.841 120.400 0.103 0.000 2.553 228 K HA 0.355 4.676 4.320 0.002 0.000 0.250 228 K C -0.895 175.726 176.600 0.035 0.000 0.953 228 K CA -0.693 55.630 56.287 0.060 0.000 0.800 228 K CB 1.101 33.618 32.500 0.028 0.000 1.243 228 K HN 0.579 nan 8.250 nan 0.000 0.435 229 K N 2.441 122.858 120.400 0.028 0.000 3.129 229 K HA -0.237 4.084 4.320 0.002 0.000 0.273 229 K C 0.471 177.073 176.600 0.005 0.000 1.123 229 K CA 0.813 57.102 56.287 0.004 0.000 0.800 229 K CB -1.652 30.846 32.500 -0.005 0.000 1.238 229 K HN 1.162 nan 8.250 nan 0.000 0.492 230 G N -1.240 107.596 108.800 0.060 0.000 2.179 230 G HA2 -0.305 3.656 3.960 0.002 0.000 0.260 230 G HA3 -0.305 3.656 3.960 0.002 0.000 0.260 230 G C 0.090 175.068 174.900 0.130 0.000 0.977 230 G CA 0.253 45.430 45.100 0.128 0.000 0.641 230 G HN 0.952 nan 8.290 nan 0.000 0.533 231 V N -2.969 116.943 119.914 -0.003 0.000 2.823 231 V HA 0.917 5.038 4.120 0.002 0.000 0.312 231 V C -2.549 173.225 176.094 -0.533 0.000 1.072 231 V CA -2.682 59.343 62.300 -0.458 0.000 0.937 231 V CB 2.472 33.731 31.823 -0.941 0.000 1.013 231 V HN 0.078 nan 8.190 nan 0.000 0.430 232 P HA 0.259 nan 4.420 nan 0.000 0.276 232 P C 0.474 177.528 177.300 -0.410 0.000 1.230 232 P CA 0.154 62.714 63.100 -0.901 0.000 0.776 232 P CB 1.575 32.802 31.700 -0.787 0.000 0.888 233 V N 0.037 119.791 119.914 -0.265 0.000 3.612 233 V HA 0.406 4.527 4.120 0.002 0.000 0.268 233 V C 0.494 176.573 176.094 -0.025 0.000 1.365 233 V CA 0.568 62.830 62.300 -0.063 0.000 1.044 233 V CB -0.511 31.292 31.823 -0.034 0.000 0.820 233 V HN 0.382 nan 8.190 nan 0.000 0.444 234 K N 0.240 120.593 120.400 -0.079 0.000 2.525 234 K HA 0.735 5.056 4.320 0.002 0.000 0.254 234 K C -1.954 174.631 176.600 -0.025 0.000 0.934 234 K CA -0.453 55.821 56.287 -0.023 0.000 0.802 234 K CB 2.942 35.432 32.500 -0.018 0.000 1.295 234 K HN 0.013 nan 8.250 nan 0.000 0.433 235 V N 2.564 122.509 119.914 0.050 0.000 2.531 235 V HA 0.512 4.633 4.120 0.002 0.000 0.301 235 V C -0.721 175.424 176.094 0.083 0.000 1.034 235 V CA -0.661 61.697 62.300 0.097 0.000 0.865 235 V CB 1.711 33.660 31.823 0.211 0.000 0.995 235 V HN 0.881 nan 8.190 nan 0.000 0.424 236 T N 3.029 117.624 114.554 0.067 0.000 2.848 236 T HA 0.377 4.728 4.350 0.002 0.000 0.285 236 T C -0.531 174.218 174.700 0.083 0.000 0.995 236 T CA -0.693 61.426 62.100 0.032 0.000 0.970 236 T CB 1.454 70.316 68.868 -0.010 0.000 0.976 236 T HN 0.577 nan 8.240 nan 0.000 0.441 237 N N 4.120 122.874 118.700 0.091 0.000 2.442 237 N HA 0.098 4.839 4.740 0.002 0.000 0.265 237 N C 1.379 176.927 175.510 0.063 0.000 1.138 237 N CA -0.032 53.095 53.050 0.129 0.000 0.956 237 N CB 1.388 39.984 38.487 0.182 0.000 1.067 237 N HN 0.529 nan 8.380 nan 0.000 0.474 238 V N 4.895 124.842 119.914 0.055 0.000 2.407 238 V HA -0.192 3.929 4.120 0.002 0.000 0.248 238 V C 2.270 178.379 176.094 0.025 0.000 1.055 238 V CA 1.537 63.854 62.300 0.029 0.000 1.049 238 V CB -0.194 31.641 31.823 0.020 0.000 0.662 238 V HN 0.654 nan 8.190 nan 0.000 0.455 239 K N 0.788 121.210 120.400 0.037 0.000 1.997 239 K HA -0.126 4.195 4.320 0.002 0.000 0.212 239 K C 1.817 178.436 176.600 0.031 0.000 1.033 239 K CA 1.744 58.050 56.287 0.032 0.000 0.950 239 K CB -0.549 31.976 32.500 0.041 0.000 0.751 239 K HN 0.662 nan 8.250 nan 0.000 0.444 240 D N -1.167 119.260 120.400 0.046 0.000 2.363 240 D HA 0.010 4.651 4.640 0.002 0.000 0.220 240 D C 1.008 177.315 176.300 0.013 0.000 0.994 240 D CA 0.924 54.946 54.000 0.037 0.000 0.890 240 D CB 0.217 41.052 40.800 0.058 0.000 0.906 240 D HN 0.495 nan 8.370 nan 0.000 0.530 241 G N -0.633 108.169 108.800 0.004 0.000 2.176 241 G HA2 -0.300 3.661 3.960 0.002 0.000 0.253 241 G HA3 -0.300 3.661 3.960 0.002 0.000 0.253 241 G C 0.480 175.334 174.900 -0.077 0.000 0.979 241 G CA 0.329 45.412 45.100 -0.028 0.000 0.641 241 G HN 0.472 nan 8.290 nan 0.000 0.530 242 T N 1.241 115.738 114.554 -0.096 0.000 2.905 242 T HA 0.421 4.772 4.350 0.002 0.000 0.299 242 T C 0.348 174.845 174.700 -0.338 0.000 1.024 242 T CA 1.421 63.374 62.100 -0.245 0.000 1.151 242 T CB 1.421 70.120 68.868 -0.280 0.000 0.987 242 T HN 0.635 nan 8.240 nan 0.000 0.535 243 T N 3.179 117.432 114.554 -0.501 0.000 2.916 243 T HA 0.489 4.840 4.350 0.002 0.000 0.298 243 T C -1.568 172.721 174.700 -0.684 0.000 1.031 243 T CA -0.827 61.023 62.100 -0.417 0.000 0.993 243 T CB 0.556 69.301 68.868 -0.206 0.000 1.045 243 T HN 0.717 nan 8.240 nan 0.000 0.454 244 H N 3.336 122.339 119.070 -0.112 0.000 2.744 244 H HA 0.387 4.944 4.556 0.002 0.000 0.339 244 H C 0.211 175.537 175.328 -0.003 0.000 1.004 244 H CA -0.758 55.259 56.048 -0.052 0.000 1.257 244 H CB 1.606 31.345 29.762 -0.038 0.000 1.552 244 H HN 0.431 nan 8.280 nan 0.000 0.522 245 Q N 1.766 121.624 119.800 0.096 0.000 2.135 245 Q HA 0.163 4.504 4.340 0.002 0.000 0.231 245 Q C -0.582 175.473 176.000 0.091 0.000 0.817 245 Q CA -0.428 55.418 55.803 0.071 0.000 1.073 245 Q CB 0.587 29.342 28.738 0.029 0.000 1.176 245 Q HN 0.628 nan 8.270 nan 0.000 0.478 246 T N -2.224 112.403 114.554 0.123 0.000 2.893 246 T HA 0.413 4.764 4.350 0.002 0.000 0.291 246 T C 1.120 175.913 174.700 0.156 0.000 1.028 246 T CA 0.084 62.256 62.100 0.120 0.000 0.995 246 T CB 1.890 70.811 68.868 0.088 0.000 1.051 246 T HN 0.097 nan 8.240 nan 0.000 0.470 247 S N 2.217 118.012 115.700 0.158 0.000 2.359 247 S HA -0.186 4.285 4.470 0.002 0.000 0.222 247 S C 1.922 176.579 174.600 0.096 0.000 1.038 247 S CA 1.287 59.603 58.200 0.194 0.000 1.051 247 S CB -0.948 62.245 63.200 -0.012 0.000 0.944 247 S HN 0.638 nan 8.310 nan 0.000 0.433 248 L N 2.472 123.692 121.223 -0.004 0.000 2.046 248 L HA 0.016 4.357 4.340 0.002 0.000 0.208 248 L C 2.655 179.589 176.870 0.107 0.000 1.077 248 L CA 2.383 57.227 54.840 0.007 0.000 0.747 248 L CB -1.063 40.982 42.059 -0.023 0.000 0.896 248 L HN 0.635 nan 8.230 nan 0.000 0.432 249 E N -0.367 119.889 120.200 0.093 0.000 2.072 249 E HA -0.235 4.116 4.350 0.002 0.000 0.191 249 E C 2.181 178.773 176.600 -0.014 0.000 0.985 249 E CA 1.679 58.113 56.400 0.057 0.000 0.801 249 E CB -0.276 29.489 29.700 0.108 0.000 0.750 249 E HN 0.612 nan 8.360 nan 0.000 0.452 250 L N -0.875 120.420 121.223 0.120 0.000 2.093 250 L HA 0.024 4.365 4.340 0.002 0.000 0.208 250 L C 2.377 179.365 176.870 0.197 0.000 1.085 250 L CA 1.510 56.447 54.840 0.161 0.000 0.755 250 L CB -1.167 41.029 42.059 0.228 0.000 0.904 250 L HN 0.041 nan 8.230 nan 0.000 0.435 251 F N 0.643 120.666 119.950 0.121 0.000 2.095 251 F HA -0.197 4.331 4.527 0.002 0.000 0.298 251 F C 2.383 178.220 175.800 0.062 0.000 1.104 251 F CA 2.111 60.181 58.000 0.116 0.000 1.232 251 F CB -0.199 38.850 39.000 0.083 0.000 0.987 251 F HN 0.033 nan 8.300 nan 0.000 0.475 252 M N -1.553 118.153 119.600 0.176 0.000 2.159 252 M HA -0.239 4.242 4.480 0.002 0.000 0.263 252 M C 2.101 178.401 176.300 -0.001 0.000 1.063 252 M CA 1.784 57.132 55.300 0.081 0.000 1.110 252 M CB -0.890 31.771 32.600 0.102 0.000 1.374 252 M HN 0.274 nan 8.290 nan 0.000 0.411 253 Y N 1.326 121.522 120.300 -0.174 0.000 2.224 253 Y HA -0.158 4.393 4.550 0.002 0.000 0.289 253 Y C 1.842 177.681 175.900 -0.100 0.000 1.146 253 Y CA 1.479 59.465 58.100 -0.191 0.000 1.182 253 Y CB -0.258 37.952 38.460 -0.415 0.000 0.983 253 Y HN 0.094 nan 8.280 nan 0.000 0.524 254 L N -0.139 120.962 121.223 -0.203 0.000 2.156 254 L HA -0.205 4.136 4.340 0.002 0.000 0.208 254 L C 2.141 178.840 176.870 -0.285 0.000 1.095 254 L CA 0.965 55.638 54.840 -0.278 0.000 0.770 254 L CB -0.569 41.363 42.059 -0.212 0.000 0.914 254 L HN 0.211 nan 8.230 nan 0.000 0.439 255 N N 0.153 118.684 118.700 -0.281 0.000 2.120 255 N HA -0.232 4.509 4.740 0.002 0.000 0.188 255 N C 1.775 177.215 175.510 -0.117 0.000 1.024 255 N CA 1.425 54.366 53.050 -0.181 0.000 0.852 255 N CB -0.046 38.378 38.487 -0.104 0.000 1.003 255 N HN 0.463 nan 8.380 nan 0.000 0.424 256 E N 0.600 120.716 120.200 -0.140 0.000 2.107 256 E HA -0.071 4.280 4.350 0.002 0.000 0.191 256 E C 1.713 178.217 176.600 -0.161 0.000 0.982 256 E CA 0.719 57.053 56.400 -0.111 0.000 0.809 256 E CB 0.125 29.785 29.700 -0.066 0.000 0.756 256 E HN -0.004 nan 8.360 nan 0.000 0.459 257 V N 1.640 121.374 119.914 -0.300 0.000 2.270 257 V HA -0.209 3.912 4.120 0.002 0.000 0.245 257 V C 2.615 178.701 176.094 -0.014 0.000 1.043 257 V CA 1.892 64.065 62.300 -0.213 0.000 1.014 257 V CB -0.779 30.808 31.823 -0.392 0.000 0.645 257 V HN 0.460 nan 8.190 nan 0.000 0.447 258 A N 0.428 123.213 122.820 -0.058 0.000 1.930 258 A HA -0.060 4.261 4.320 0.002 0.000 0.217 258 A C 2.374 179.974 177.584 0.027 0.000 1.175 258 A CA 1.839 53.881 52.037 0.009 0.000 0.627 258 A CB -1.133 17.851 19.000 -0.027 0.000 0.815 258 A HN 0.539 nan 8.150 nan 0.000 0.443 259 G N -0.368 108.427 108.800 -0.008 0.000 2.408 259 G HA2 -0.235 3.726 3.960 0.002 0.000 0.217 259 G HA3 -0.235 3.726 3.960 0.002 0.000 0.217 259 G C 1.607 176.496 174.900 -0.019 0.000 1.150 259 G CA 1.080 46.182 45.100 0.003 0.000 0.776 259 G HN 0.551 nan 8.290 nan 0.000 0.542 260 K N 0.005 120.368 120.400 -0.062 0.000 2.147 260 K HA -0.130 4.191 4.320 0.002 0.000 0.205 260 K C 1.582 178.030 176.600 -0.252 0.000 1.049 260 K CA 1.039 57.228 56.287 -0.163 0.000 0.936 260 K CB -0.214 32.155 32.500 -0.218 0.000 0.722 260 K HN 0.396 nan 8.250 nan 0.000 0.446 261 H N -1.431 117.624 119.070 -0.024 0.000 2.586 261 H HA 0.124 4.681 4.556 0.002 0.000 0.273 261 H C 0.819 176.135 175.328 -0.020 0.000 0.997 261 H CA 0.775 56.814 56.048 -0.016 0.000 1.177 261 H CB 1.067 30.823 29.762 -0.010 0.000 1.471 261 H HN 0.525 nan 8.280 nan 0.000 0.538 262 G N 1.314 110.146 108.800 0.052 0.000 2.132 262 G HA2 -0.265 3.696 3.960 0.002 0.000 0.234 262 G HA3 -0.265 3.696 3.960 0.002 0.000 0.234 262 G C 0.152 175.054 174.900 0.004 0.000 0.989 262 G CA 0.296 45.399 45.100 0.005 0.000 0.676 262 G HN 0.201 nan 8.290 nan 0.000 0.522 263 V N 0.050 119.984 119.914 0.034 0.000 2.546 263 V HA 0.658 4.779 4.120 0.002 0.000 0.284 263 V C 1.456 177.576 176.094 0.043 0.000 1.050 263 V CA 1.403 63.720 62.300 0.028 0.000 0.981 263 V CB 1.217 33.059 31.823 0.031 0.000 0.990 263 V HN 1.859 nan 8.190 nan 0.000 0.474 264 G N 4.523 113.355 108.800 0.053 0.000 2.148 264 G HA2 -0.145 3.816 3.960 0.002 0.000 0.157 264 G HA3 -0.145 3.816 3.960 0.002 0.000 0.157 264 G C 0.042 175.016 174.900 0.123 0.000 1.012 264 G CA -0.624 44.531 45.100 0.092 0.000 0.677 264 G HN 0.583 nan 8.290 nan 0.000 0.506 265 R N 0.807 121.357 120.500 0.083 0.000 2.229 265 R HA 0.672 5.013 4.340 0.002 0.000 0.328 265 R C 0.379 176.754 176.300 0.124 0.000 1.009 265 R CA -0.433 55.729 56.100 0.104 0.000 0.864 265 R CB 1.416 31.682 30.300 -0.057 0.000 1.085 265 R HN 0.478 nan 8.270 nan 0.000 0.453 266 I N -0.413 120.282 120.570 0.209 0.000 2.892 266 I HA 0.535 4.706 4.170 0.002 0.000 0.306 266 I C -1.393 174.845 176.117 0.203 0.000 1.078 266 I CA -0.701 60.717 61.300 0.197 0.000 1.032 266 I CB 2.546 40.666 38.000 0.201 0.000 1.229 266 I HN 0.487 nan 8.210 nan 0.000 0.435 267 D N 6.234 126.720 120.400 0.143 0.000 2.542 267 D HA 0.631 5.272 4.640 0.002 0.000 0.252 267 D C -1.017 175.340 176.300 0.096 0.000 1.222 267 D CA -0.173 53.886 54.000 0.099 0.000 0.895 267 D CB 1.399 42.233 40.800 0.057 0.000 1.207 267 D HN 0.728 nan 8.370 nan 0.000 0.558 268 I N -0.165 120.473 120.570 0.114 0.000 2.969 268 I HA 0.661 4.832 4.170 0.002 0.000 0.307 268 I C -1.350 174.815 176.117 0.081 0.000 1.149 268 I CA -1.032 60.334 61.300 0.109 0.000 1.008 268 I CB 2.340 40.431 38.000 0.153 0.000 1.232 268 I HN -0.031 nan 8.210 nan 0.000 0.435 269 V N 3.584 123.532 119.914 0.057 0.000 2.398 269 V HA 0.453 4.574 4.120 0.002 0.000 0.286 269 V C -0.093 176.032 176.094 0.052 0.000 1.026 269 V CA -0.267 62.062 62.300 0.048 0.000 0.868 269 V CB 1.294 33.134 31.823 0.029 0.000 0.982 269 V HN 0.938 nan 8.190 nan 0.000 0.443 270 E N 4.428 124.673 120.200 0.075 0.000 2.299 270 E HA 0.518 4.869 4.350 0.002 0.000 0.265 270 E C -1.310 175.371 176.600 0.135 0.000 0.911 270 E CA -1.073 55.384 56.400 0.096 0.000 0.789 270 E CB 2.217 31.988 29.700 0.117 0.000 1.246 270 E HN 0.509 nan 8.360 nan 0.000 0.427 271 N N 1.499 120.305 118.700 0.177 0.000 2.372 271 N HA 0.307 5.048 4.740 0.002 0.000 0.291 271 N C -0.909 174.821 175.510 0.367 0.000 1.024 271 N CA -0.526 52.650 53.050 0.211 0.000 0.873 271 N CB 2.052 40.634 38.487 0.158 0.000 1.206 271 N HN 0.376 nan 8.380 nan 0.000 0.486 272 R N 0.810 121.510 120.500 0.333 0.000 2.720 272 R HA 0.293 4.634 4.340 0.002 0.000 0.272 272 R C 0.886 177.426 176.300 0.401 0.000 0.991 272 R CA -0.652 55.668 56.100 0.367 0.000 1.010 272 R CB 1.046 31.458 30.300 0.186 0.000 1.141 272 R HN 0.420 nan 8.270 nan 0.000 0.494 273 F N 2.997 123.062 119.950 0.192 0.000 2.171 273 F HA -0.170 4.358 4.527 0.001 0.000 0.300 273 F C 1.915 177.788 175.800 0.122 0.000 1.090 273 F CA 1.263 59.362 58.000 0.167 0.000 1.293 273 F CB -0.017 39.047 39.000 0.106 0.000 1.013 273 F HN 0.512 nan 8.300 nan 0.000 0.486 274 I N -0.837 119.728 120.570 -0.008 0.000 3.083 274 I HA 0.161 4.332 4.170 0.002 0.000 0.273 274 I C 1.630 177.719 176.117 -0.048 0.000 1.297 274 I CA 1.433 62.666 61.300 -0.110 0.000 1.452 274 I CB -1.546 36.422 38.000 -0.055 0.000 1.078 274 I HN 0.372 nan 8.210 nan 0.000 0.484 275 G N 0.845 109.664 108.800 0.031 0.000 2.179 275 G HA2 -0.230 3.731 3.960 0.002 0.000 0.220 275 G HA3 -0.230 3.731 3.960 0.002 0.000 0.220 275 G C 0.148 175.077 174.900 0.049 0.000 0.990 275 G CA 0.160 45.287 45.100 0.044 0.000 0.646 275 G HN 0.425 nan 8.290 nan 0.000 0.517 276 M N 1.094 120.726 119.600 0.052 0.000 2.216 276 M HA 0.361 4.842 4.480 0.002 0.000 0.356 276 M C 0.681 177.023 176.300 0.071 0.000 1.205 276 M CA -0.074 55.254 55.300 0.046 0.000 1.122 276 M CB 0.978 33.596 32.600 0.029 0.000 1.571 276 M HN 0.003 nan 8.290 nan 0.000 0.464 277 K N 1.513 121.947 120.400 0.056 0.000 2.270 277 K HA 0.315 4.636 4.320 0.002 0.000 0.276 277 K C -0.429 176.203 176.600 0.053 0.000 1.023 277 K CA -0.070 56.254 56.287 0.061 0.000 0.955 277 K CB 1.101 33.626 32.500 0.042 0.000 0.975 277 K HN 0.587 nan 8.250 nan 0.000 0.471 278 S N 1.813 117.552 115.700 0.065 0.000 2.549 278 S HA 0.357 4.828 4.470 0.002 0.000 0.280 278 S C -1.296 173.328 174.600 0.041 0.000 1.109 278 S CA -0.938 57.291 58.200 0.048 0.000 0.905 278 S CB 1.324 64.559 63.200 0.058 0.000 1.081 278 S HN 0.513 nan 8.310 nan 0.000 0.477 279 R N 2.199 122.707 120.500 0.013 0.000 2.255 279 R HA 0.623 4.964 4.340 0.002 0.000 0.326 279 R C -0.335 175.937 176.300 -0.047 0.000 0.986 279 R CA -0.227 55.871 56.100 -0.004 0.000 0.847 279 R CB 0.732 31.023 30.300 -0.015 0.000 1.111 279 R HN 0.838 nan 8.270 nan 0.000 0.452 280 G N 4.892 113.655 108.800 -0.062 0.000 2.682 280 G HA2 0.416 4.377 3.960 0.002 0.000 0.300 280 G HA3 0.416 4.377 3.960 0.002 0.000 0.300 280 G C -1.077 173.631 174.900 -0.320 0.000 1.391 280 G CA -0.527 44.420 45.100 -0.255 0.000 0.990 280 G HN 0.541 nan 8.290 nan 0.000 0.501 281 I N 0.295 120.581 120.570 -0.474 0.000 2.603 281 I HA 0.821 4.992 4.170 0.002 0.000 0.300 281 I C -1.848 174.000 176.117 -0.449 0.000 1.017 281 I CA -1.180 59.941 61.300 -0.299 0.000 1.098 281 I CB 1.960 39.858 38.000 -0.170 0.000 1.279 281 I HN 0.505 nan 8.210 nan 0.000 0.437 282 Y N 3.653 124.062 120.300 0.181 0.000 2.512 282 Y HA 0.531 5.083 4.550 0.002 0.000 0.348 282 Y C -0.512 175.528 175.900 0.232 0.000 0.990 282 Y CA -0.776 57.447 58.100 0.204 0.000 1.033 282 Y CB 1.929 40.569 38.460 0.301 0.000 1.259 282 Y HN 0.489 nan 8.280 nan 0.000 0.461 283 E N 1.416 121.829 120.200 0.355 0.000 2.235 283 E HA 0.389 4.740 4.350 0.002 0.000 0.252 283 E C -1.252 175.515 176.600 0.278 0.000 0.886 283 E CA -0.586 55.988 56.400 0.290 0.000 0.767 283 E CB 1.472 31.339 29.700 0.278 0.000 1.205 283 E HN 0.530 nan 8.360 nan 0.000 0.421 284 T N 3.499 118.205 114.554 0.252 0.000 3.327 284 T HA 0.195 4.546 4.350 0.002 0.000 0.373 284 T C -2.262 172.519 174.700 0.134 0.000 1.589 284 T CA -1.411 60.826 62.100 0.229 0.000 1.497 284 T CB 0.835 69.832 68.868 0.214 0.000 1.032 284 T HN 0.158 nan 8.240 nan 0.000 0.640 285 P HA 0.004 nan 4.420 nan 0.000 0.210 285 P C 1.777 179.059 177.300 -0.030 0.000 1.192 285 P CA 0.760 63.880 63.100 0.032 0.000 0.913 285 P CB 0.124 31.832 31.700 0.013 0.000 0.774 286 A N 0.005 122.731 122.820 -0.157 0.000 1.883 286 A HA -0.130 4.191 4.320 0.002 0.000 0.217 286 A C 2.524 180.028 177.584 -0.132 0.000 1.186 286 A CA 2.321 54.169 52.037 -0.315 0.000 0.624 286 A CB -2.089 16.355 19.000 -0.926 0.000 0.822 286 A HN 0.279 nan 8.150 nan 0.000 0.444 287 G N -1.113 107.686 108.800 -0.002 0.000 2.469 287 G HA2 -0.230 3.731 3.960 0.002 0.000 0.220 287 G HA3 -0.230 3.731 3.960 0.002 0.000 0.220 287 G C 1.543 176.521 174.900 0.131 0.000 1.136 287 G CA 1.743 46.936 45.100 0.155 0.000 0.759 287 G HN 0.459 nan 8.290 nan 0.000 0.562 288 T N 1.006 115.622 114.554 0.102 0.000 2.867 288 T HA 0.044 4.395 4.350 0.002 0.000 0.268 288 T C 2.364 177.196 174.700 0.220 0.000 1.057 288 T CA 0.717 62.900 62.100 0.138 0.000 1.136 288 T CB -0.055 68.889 68.868 0.127 0.000 0.874 288 T HN 0.276 nan 8.240 nan 0.000 0.466 289 I N 0.469 121.126 120.570 0.144 0.000 2.286 289 I HA -0.088 4.083 4.170 0.002 0.000 0.245 289 I C 2.019 178.245 176.117 0.182 0.000 1.104 289 I CA 0.774 62.160 61.300 0.143 0.000 1.397 289 I CB -0.215 37.816 38.000 0.051 0.000 1.072 289 I HN 0.170 nan 8.210 nan 0.000 0.417 290 L N -0.183 121.142 121.223 0.171 0.000 2.156 290 L HA -0.195 4.146 4.340 0.002 0.000 0.208 290 L C 2.397 179.392 176.870 0.208 0.000 1.095 290 L CA 1.673 56.648 54.840 0.224 0.000 0.770 290 L CB -1.428 40.758 42.059 0.212 0.000 0.914 290 L HN 0.259 nan 8.230 nan 0.000 0.439 291 Y N 0.047 120.367 120.300 0.035 0.000 2.128 291 Y HA -0.289 4.263 4.550 0.002 0.000 0.284 291 Y C 2.856 178.695 175.900 -0.102 0.000 1.154 291 Y CA 1.971 60.023 58.100 -0.079 0.000 1.149 291 Y CB -0.243 38.076 38.460 -0.234 0.000 0.976 291 Y HN 0.301 nan 8.280 nan 0.000 0.505 292 H N -0.515 118.533 119.070 -0.037 0.000 2.333 292 H HA 0.017 4.573 4.556 0.001 0.000 0.302 292 H C 2.398 177.646 175.328 -0.132 0.000 1.075 292 H CA 1.215 57.182 56.048 -0.136 0.000 1.348 292 H CB -0.816 28.950 29.762 0.007 0.000 1.393 292 H HN 0.496 nan 8.280 nan 0.000 0.509 293 A N 1.222 124.103 122.820 0.102 0.000 1.883 293 A HA -0.235 4.086 4.320 0.002 0.000 0.217 293 A C 2.299 179.751 177.584 -0.220 0.000 1.186 293 A CA 1.909 53.985 52.037 0.064 0.000 0.624 293 A CB -0.945 18.245 19.000 0.317 0.000 0.822 293 A HN 0.562 nan 8.150 nan 0.000 0.444 294 H N -0.809 118.059 119.070 -0.336 0.000 2.387 294 H HA -0.091 4.466 4.556 0.002 0.000 0.299 294 H C 1.983 177.018 175.328 -0.488 0.000 1.090 294 H CA 1.738 57.390 56.048 -0.659 0.000 1.332 294 H CB -0.172 29.391 29.762 -0.331 0.000 1.386 294 H HN 0.292 nan 8.280 nan 0.000 0.516 295 L N 1.531 122.494 121.223 -0.433 0.000 2.042 295 L HA -0.172 4.169 4.340 0.002 0.000 0.210 295 L C 2.276 178.931 176.870 -0.358 0.000 1.076 295 L CA 2.256 56.849 54.840 -0.413 0.000 0.749 295 L CB -1.071 40.747 42.059 -0.401 0.000 0.893 295 L HN 0.328 nan 8.230 nan 0.000 0.432 296 D N -1.545 118.672 120.400 -0.304 0.000 2.117 296 D HA -0.210 4.432 4.640 0.002 0.000 0.197 296 D C 2.109 178.248 176.300 -0.268 0.000 0.987 296 D CA 0.862 54.720 54.000 -0.237 0.000 0.829 296 D CB 0.075 40.758 40.800 -0.195 0.000 0.961 296 D HN 0.242 nan 8.370 nan 0.000 0.460 297 I N 0.759 121.077 120.570 -0.419 0.000 2.406 297 I HA -0.105 4.066 4.170 0.002 0.000 0.249 297 I C 1.942 177.862 176.117 -0.328 0.000 1.122 297 I CA 1.064 62.133 61.300 -0.385 0.000 1.431 297 I CB -0.425 37.212 38.000 -0.605 0.000 1.087 297 I HN 0.171 nan 8.210 nan 0.000 0.424 298 E N 0.474 120.361 120.200 -0.522 0.000 2.106 298 E HA -0.149 4.202 4.350 0.002 0.000 0.192 298 E C 2.117 178.593 176.600 -0.206 0.000 0.984 298 E CA 1.197 57.363 56.400 -0.390 0.000 0.806 298 E CB -0.713 28.678 29.700 -0.515 0.000 0.750 298 E HN 0.362 nan 8.360 nan 0.000 0.458 299 A N 0.615 123.327 122.820 -0.180 0.000 1.972 299 A HA -0.118 4.203 4.320 0.002 0.000 0.219 299 A C 1.903 179.501 177.584 0.023 0.000 1.169 299 A CA 1.122 53.114 52.037 -0.075 0.000 0.635 299 A CB -0.756 18.204 19.000 -0.067 0.000 0.810 299 A HN 0.411 nan 8.150 nan 0.000 0.446 300 F N 1.056 120.923 119.950 -0.139 0.000 2.512 300 F HA -0.005 4.523 4.527 0.002 0.000 0.296 300 F C 2.085 177.848 175.800 -0.062 0.000 1.110 300 F CA 1.843 59.791 58.000 -0.086 0.000 1.446 300 F CB 0.203 39.131 39.000 -0.119 0.000 1.092 300 F HN 0.293 nan 8.300 nan 0.000 0.554 301 T N -3.019 111.507 114.554 -0.047 0.000 3.043 301 T HA 0.274 4.625 4.350 0.002 0.000 0.272 301 T C 0.392 175.032 174.700 -0.100 0.000 0.990 301 T CA -0.287 61.755 62.100 -0.097 0.000 0.897 301 T CB -0.085 68.753 68.868 -0.050 0.000 1.111 301 T HN 0.103 nan 8.240 nan 0.000 0.529 302 M N 2.421 121.963 119.600 -0.097 0.000 2.508 302 M HA 0.484 4.966 4.480 0.002 0.000 0.327 302 M C -1.136 175.116 176.300 -0.080 0.000 1.160 302 M CA -0.714 54.532 55.300 -0.089 0.000 0.980 302 M CB 2.017 34.561 32.600 -0.094 0.000 1.693 302 M HN 0.095 nan 8.290 nan 0.000 0.452 303 D N 1.628 121.985 120.400 -0.070 0.000 2.399 303 D HA 0.034 4.675 4.640 0.002 0.000 0.241 303 D C 1.114 177.383 176.300 -0.052 0.000 1.133 303 D CA 0.248 54.211 54.000 -0.062 0.000 0.890 303 D CB 0.963 41.731 40.800 -0.053 0.000 1.201 303 D HN 0.617 nan 8.370 nan 0.000 0.432 304 R N 1.916 122.388 120.500 -0.046 0.000 2.105 304 R HA -0.152 4.189 4.340 0.002 0.000 0.239 304 R C 0.991 177.275 176.300 -0.027 0.000 1.135 304 R CA 1.315 57.394 56.100 -0.035 0.000 0.967 304 R CB 0.099 30.381 30.300 -0.030 0.000 0.861 304 R HN 0.572 nan 8.270 nan 0.000 0.442 305 E N -0.187 119.998 120.200 -0.025 0.000 2.216 305 E HA -0.041 4.310 4.350 0.002 0.000 0.192 305 E C 2.098 178.685 176.600 -0.022 0.000 0.973 305 E CA 0.565 56.955 56.400 -0.017 0.000 0.851 305 E CB 0.063 29.757 29.700 -0.011 0.000 0.804 305 E HN 0.166 nan 8.360 nan 0.000 0.477 306 V N 1.874 121.770 119.914 -0.030 0.000 2.332 306 V HA -0.262 3.859 4.120 0.002 0.000 0.248 306 V C 2.602 178.673 176.094 -0.038 0.000 1.055 306 V CA 1.900 64.179 62.300 -0.035 0.000 1.038 306 V CB -0.535 31.262 31.823 -0.044 0.000 0.651 306 V HN 0.193 nan 8.190 nan 0.000 0.450 307 R N 0.360 120.836 120.500 -0.040 0.000 2.091 307 R HA -0.223 4.118 4.340 0.002 0.000 0.238 307 R C 2.362 178.644 176.300 -0.030 0.000 1.136 307 R CA 1.928 58.003 56.100 -0.042 0.000 0.959 307 R CB -0.097 30.175 30.300 -0.046 0.000 0.856 307 R HN 0.555 nan 8.270 nan 0.000 0.437 308 K N -0.264 120.124 120.400 -0.021 0.000 2.155 308 K HA -0.033 4.288 4.320 0.002 0.000 0.203 308 K C 1.994 178.589 176.600 -0.009 0.000 1.052 308 K CA 1.160 57.440 56.287 -0.011 0.000 0.948 308 K CB -0.067 32.430 32.500 -0.006 0.000 0.728 308 K HN 0.194 nan 8.250 nan 0.000 0.448 309 I N 1.479 122.042 120.570 -0.013 0.000 2.252 309 I HA -0.224 3.947 4.170 0.002 0.000 0.245 309 I C 2.587 178.692 176.117 -0.021 0.000 1.102 309 I CA 0.986 62.279 61.300 -0.012 0.000 1.385 309 I CB -0.195 37.798 38.000 -0.012 0.000 1.064 309 I HN 0.110 nan 8.210 nan 0.000 0.414 310 K N 0.812 121.192 120.400 -0.033 0.000 2.097 310 K HA -0.194 4.127 4.320 0.002 0.000 0.206 310 K C 2.010 178.592 176.600 -0.030 0.000 1.049 310 K CA 1.518 57.778 56.287 -0.045 0.000 0.933 310 K CB -0.061 32.406 32.500 -0.056 0.000 0.717 310 K HN 0.302 nan 8.250 nan 0.000 0.442 311 Q N -0.488 119.302 119.800 -0.016 0.000 2.230 311 Q HA -0.041 4.300 4.340 0.002 0.000 0.202 311 Q C 2.007 178.016 176.000 0.015 0.000 0.963 311 Q CA 1.236 57.040 55.803 0.001 0.000 0.866 311 Q CB -0.201 28.539 28.738 0.003 0.000 0.931 311 Q HN 0.499 nan 8.270 nan 0.000 0.452 312 G N 0.697 109.503 108.800 0.009 0.000 2.408 312 G HA2 -0.161 3.800 3.960 0.002 0.000 0.217 312 G HA3 -0.161 3.800 3.960 0.002 0.000 0.217 312 G C 1.554 176.469 174.900 0.026 0.000 1.150 312 G CA 0.264 45.375 45.100 0.018 0.000 0.776 312 G HN 0.242 nan 8.290 nan 0.000 0.542 313 L N 0.789 122.017 121.223 0.009 0.000 2.056 313 L HA 0.056 4.397 4.340 0.002 0.000 0.207 313 L C 3.194 180.093 176.870 0.049 0.000 1.078 313 L CA 0.997 55.840 54.840 0.005 0.000 0.749 313 L CB -0.786 41.239 42.059 -0.056 0.000 0.901 313 L HN 0.294 nan 8.230 nan 0.000 0.433 314 G N 0.268 109.090 108.800 0.036 0.000 2.476 314 G HA2 -0.252 3.709 3.960 0.002 0.000 0.218 314 G HA3 -0.252 3.709 3.960 0.002 0.000 0.218 314 G C 1.649 176.651 174.900 0.171 0.000 1.164 314 G CA 0.679 45.831 45.100 0.087 0.000 0.768 314 G HN 0.206 nan 8.290 nan 0.000 0.560 315 L N -0.225 121.063 121.223 0.108 0.000 2.043 315 L HA -0.135 4.206 4.340 0.002 0.000 0.212 315 L C 2.897 179.834 176.870 0.111 0.000 1.075 315 L CA 1.694 56.593 54.840 0.099 0.000 0.752 315 L CB -0.267 41.825 42.059 0.055 0.000 0.891 315 L HN 0.211 nan 8.230 nan 0.000 0.432 316 K N 0.149 120.609 120.400 0.101 0.000 2.025 316 K HA -0.224 4.097 4.320 0.002 0.000 0.207 316 K C 1.941 178.604 176.600 0.105 0.000 1.049 316 K CA 1.484 57.821 56.287 0.084 0.000 0.933 316 K CB -0.646 31.894 32.500 0.066 0.000 0.714 316 K HN 0.119 nan 8.250 nan 0.000 0.438 317 F N 0.802 120.753 119.950 0.001 0.000 2.087 317 F HA -0.287 4.241 4.527 0.002 0.000 0.299 317 F C 1.830 177.664 175.800 0.057 0.000 1.100 317 F CA 2.111 60.110 58.000 -0.002 0.000 1.226 317 F CB -0.643 38.339 39.000 -0.030 0.000 0.983 317 F HN 0.099 nan 8.300 nan 0.000 0.479 318 A N -0.315 122.604 122.820 0.164 0.000 1.902 318 A HA -0.223 4.098 4.320 0.002 0.000 0.217 318 A C 2.291 179.939 177.584 0.107 0.000 1.181 318 A CA 1.769 53.875 52.037 0.116 0.000 0.623 318 A CB -0.952 18.183 19.000 0.225 0.000 0.818 318 A HN 0.565 nan 8.150 nan 0.000 0.443 319 E N -0.333 119.953 120.200 0.144 0.000 2.152 319 E HA -0.095 4.256 4.350 0.002 0.000 0.192 319 E C 1.950 178.574 176.600 0.041 0.000 0.983 319 E CA 0.757 57.268 56.400 0.185 0.000 0.818 319 E CB -0.107 29.684 29.700 0.151 0.000 0.758 319 E HN 0.659 nan 8.360 nan 0.000 0.467 320 L N 0.029 121.219 121.223 -0.055 0.000 2.072 320 L HA -0.140 4.201 4.340 0.002 0.000 0.205 320 L C 2.507 179.342 176.870 -0.058 0.000 1.079 320 L CA 0.510 55.308 54.840 -0.070 0.000 0.752 320 L CB -0.247 41.755 42.059 -0.095 0.000 0.906 320 L HN 0.015 nan 8.230 nan 0.000 0.436 321 V N -0.910 118.875 119.914 -0.216 0.000 2.295 321 V HA -0.347 3.774 4.120 0.002 0.000 0.246 321 V C 2.233 178.264 176.094 -0.105 0.000 1.049 321 V CA 1.944 64.146 62.300 -0.165 0.000 1.024 321 V CB -0.738 30.873 31.823 -0.354 0.000 0.648 321 V HN 0.383 nan 8.190 nan 0.000 0.447 322 Y N 2.142 122.305 120.300 -0.229 0.000 2.165 322 Y HA -0.301 4.250 4.550 0.001 0.000 0.286 322 Y C 2.778 178.516 175.900 -0.270 0.000 1.155 322 Y CA 2.275 60.188 58.100 -0.312 0.000 1.164 322 Y CB -0.425 37.615 38.460 -0.700 0.000 0.978 322 Y HN 0.449 nan 8.280 nan 0.000 0.513 323 T N -3.541 110.899 114.554 -0.191 0.000 3.088 323 T HA 0.262 4.614 4.350 0.002 0.000 0.259 323 T C 1.508 175.982 174.700 -0.376 0.000 1.122 323 T CA 0.670 62.508 62.100 -0.438 0.000 1.095 323 T CB -0.270 68.131 68.868 -0.779 0.000 0.930 323 T HN 0.700 nan 8.240 nan 0.000 0.508 324 G N 0.660 109.330 108.800 -0.217 0.000 2.143 324 G HA2 -0.149 3.812 3.960 0.002 0.000 0.175 324 G HA3 -0.149 3.812 3.960 0.002 0.000 0.175 324 G C 0.081 174.810 174.900 -0.286 0.000 1.004 324 G CA -0.276 44.663 45.100 -0.268 0.000 0.671 324 G HN 0.506 nan 8.290 nan 0.000 0.512 325 F N 0.289 120.177 119.950 -0.103 0.000 2.819 325 F HA 0.349 4.877 4.527 0.001 0.000 0.294 325 F C 1.854 177.658 175.800 0.007 0.000 1.166 325 F CA -0.664 57.317 58.000 -0.032 0.000 1.374 325 F CB 0.043 38.998 39.000 -0.075 0.000 0.956 325 F HN 0.399 nan 8.300 nan 0.000 0.509 326 W N 1.119 122.382 121.300 -0.061 0.000 2.335 326 W HA -0.185 4.476 4.660 0.002 0.000 0.311 326 W C 0.614 177.051 176.519 -0.136 0.000 1.213 326 W CA 1.707 58.967 57.345 -0.143 0.000 1.274 326 W CB -0.399 28.917 29.460 -0.240 0.000 1.148 326 W HN 0.050 nan 8.180 nan 0.000 0.498 327 H N 1.262 120.553 119.070 0.369 0.000 2.855 327 H HA 0.195 4.752 4.556 0.002 0.000 0.238 327 H C 0.078 175.503 175.328 0.161 0.000 1.847 327 H CA 0.711 56.916 56.048 0.262 0.000 1.368 327 H CB -0.455 29.461 29.762 0.257 0.000 1.758 327 H HN -0.130 nan 8.280 nan 0.000 0.546 328 S N 0.845 116.661 115.700 0.193 0.000 2.579 328 S HA 0.328 4.799 4.470 0.002 0.000 0.272 328 S C -2.206 172.464 174.600 0.117 0.000 1.141 328 S CA -1.421 56.892 58.200 0.189 0.000 0.843 328 S CB 3.220 66.591 63.200 0.284 0.000 1.122 328 S HN 0.005 nan 8.310 nan 0.000 0.468 329 P HA -0.164 nan 4.420 nan 0.000 0.216 329 P C 1.418 178.771 177.300 0.088 0.000 1.150 329 P CA 1.543 64.688 63.100 0.075 0.000 0.837 329 P CB -0.068 31.660 31.700 0.047 0.000 0.786 330 E N -0.426 119.824 120.200 0.084 0.000 2.106 330 E HA -0.150 4.201 4.350 0.002 0.000 0.192 330 E C 2.115 178.776 176.600 0.100 0.000 0.984 330 E CA 1.007 57.469 56.400 0.103 0.000 0.806 330 E CB -1.473 28.255 29.700 0.047 0.000 0.750 330 E HN 0.181 nan 8.360 nan 0.000 0.458 331 C N 1.314 120.632 119.300 0.031 0.000 2.450 331 C HA 0.007 4.468 4.460 0.002 0.000 0.279 331 C C 2.652 177.580 174.990 -0.104 0.000 1.335 331 C CA 0.914 59.896 59.018 -0.060 0.000 1.749 331 C CB -0.832 26.808 27.740 -0.167 0.000 1.963 331 C HN 0.578 nan 8.230 nan 0.000 0.501 332 E N -0.623 119.547 120.200 -0.051 0.000 2.028 332 E HA -0.217 4.134 4.350 0.002 0.000 0.191 332 E C 1.910 178.551 176.600 0.068 0.000 0.988 332 E CA 1.337 57.717 56.400 -0.034 0.000 0.799 332 E CB -0.393 29.318 29.700 0.019 0.000 0.755 332 E HN 0.645 nan 8.360 nan 0.000 0.447 333 F N 0.972 120.906 119.950 -0.027 0.000 2.091 333 F HA -0.234 4.294 4.527 0.002 0.000 0.299 333 F C 2.035 177.858 175.800 0.037 0.000 1.103 333 F CA 1.292 59.290 58.000 -0.003 0.000 1.228 333 F CB -0.516 38.472 39.000 -0.019 0.000 0.984 333 F HN -0.103 nan 8.300 nan 0.000 0.477 334 V N 0.902 120.769 119.914 -0.078 0.000 2.358 334 V HA -0.271 3.850 4.120 0.002 0.000 0.246 334 V C 2.548 178.550 176.094 -0.155 0.000 1.047 334 V CA 2.176 64.379 62.300 -0.161 0.000 1.035 334 V CB -0.572 31.256 31.823 0.007 0.000 0.658 334 V HN 0.279 nan 8.190 nan 0.000 0.452 335 R N -0.934 119.499 120.500 -0.111 0.000 2.127 335 R HA -0.189 4.152 4.340 0.002 0.000 0.238 335 R C 2.358 178.563 176.300 -0.158 0.000 1.134 335 R CA 1.557 57.553 56.100 -0.174 0.000 0.975 335 R CB -0.555 29.605 30.300 -0.232 0.000 0.865 335 R HN 0.647 nan 8.270 nan 0.000 0.447 336 H N 0.350 119.306 119.070 -0.191 0.000 2.357 336 H HA -0.083 4.474 4.556 0.002 0.000 0.301 336 H C 1.856 177.061 175.328 -0.204 0.000 1.082 336 H CA 1.649 57.602 56.048 -0.159 0.000 1.342 336 H CB -0.037 29.666 29.762 -0.098 0.000 1.389 336 H HN 0.187 nan 8.280 nan 0.000 0.511 337 C N 0.665 119.826 119.300 -0.231 0.000 2.446 337 C HA -0.060 4.401 4.460 0.002 0.000 0.277 337 C C 3.131 177.975 174.990 -0.244 0.000 1.275 337 C CA 0.657 59.511 59.018 -0.274 0.000 1.727 337 C CB -1.032 26.463 27.740 -0.408 0.000 2.010 337 C HN 0.512 nan 8.230 nan 0.000 0.486 338 I N 1.656 122.085 120.570 -0.235 0.000 2.163 338 I HA -0.250 3.921 4.170 0.002 0.000 0.243 338 I C 2.788 178.781 176.117 -0.206 0.000 1.085 338 I CA 1.725 62.897 61.300 -0.213 0.000 1.347 338 I CB -0.586 37.258 38.000 -0.260 0.000 1.044 338 I HN 0.289 nan 8.210 nan 0.000 0.408 339 A N 0.637 123.317 122.820 -0.234 0.000 1.940 339 A HA -0.298 4.023 4.320 0.002 0.000 0.219 339 A C 2.261 179.723 177.584 -0.204 0.000 1.176 339 A CA 2.253 54.165 52.037 -0.208 0.000 0.631 339 A CB -0.487 18.381 19.000 -0.220 0.000 0.814 339 A HN 0.305 nan 8.150 nan 0.000 0.446 340 K N 0.902 121.142 120.400 -0.267 0.000 2.057 340 K HA -0.107 4.214 4.320 0.002 0.000 0.206 340 K C 2.191 178.708 176.600 -0.139 0.000 1.050 340 K CA 1.982 58.137 56.287 -0.221 0.000 0.935 340 K CB -0.545 31.801 32.500 -0.257 0.000 0.715 340 K HN 0.517 nan 8.250 nan 0.000 0.439 341 S N -0.014 115.607 115.700 -0.132 0.000 2.440 341 S HA -0.144 4.327 4.470 0.002 0.000 0.238 341 S C 1.459 176.009 174.600 -0.084 0.000 1.010 341 S CA 0.844 58.986 58.200 -0.098 0.000 0.972 341 S CB -0.315 62.827 63.200 -0.096 0.000 0.774 341 S HN 0.342 nan 8.310 nan 0.000 0.501 342 Q N 0.726 120.475 119.800 -0.085 0.000 2.360 342 Q HA 0.211 4.552 4.340 0.002 0.000 0.202 342 Q C 1.599 177.569 176.000 -0.050 0.000 0.915 342 Q CA 0.210 55.978 55.803 -0.058 0.000 0.943 342 Q CB -0.193 28.517 28.738 -0.046 0.000 1.064 342 Q HN 0.760 nan 8.270 nan 0.000 0.511 343 E N 0.885 121.050 120.200 -0.058 0.000 2.147 343 E HA -0.194 4.157 4.350 0.002 0.000 0.199 343 E C 1.248 177.829 176.600 -0.031 0.000 1.005 343 E CA 1.048 57.421 56.400 -0.044 0.000 0.810 343 E CB 0.071 29.743 29.700 -0.048 0.000 0.736 343 E HN 0.252 nan 8.360 nan 0.000 0.460 344 R N 0.122 120.599 120.500 -0.037 0.000 2.362 344 R HA 0.124 4.465 4.340 0.002 0.000 0.227 344 R C -0.148 176.133 176.300 -0.032 0.000 0.905 344 R CA -0.185 55.896 56.100 -0.032 0.000 1.067 344 R CB 0.923 31.198 30.300 -0.042 0.000 1.078 344 R HN -0.099 nan 8.270 nan 0.000 0.516 345 V N 3.684 123.575 119.914 -0.038 0.000 2.364 345 V HA 0.041 4.162 4.120 0.002 0.000 0.252 345 V C 0.048 176.141 176.094 -0.002 0.000 1.075 345 V CA 0.352 62.619 62.300 -0.056 0.000 1.033 345 V CB -0.311 31.459 31.823 -0.088 0.000 1.116 345 V HN 0.336 nan 8.190 nan 0.000 0.488 346 E N 3.891 124.099 120.200 0.014 0.000 2.388 346 E HA 0.791 5.142 4.350 0.002 0.000 0.280 346 E C -0.305 176.345 176.600 0.083 0.000 1.019 346 E CA -0.389 56.056 56.400 0.076 0.000 0.806 346 E CB 2.301 32.036 29.700 0.058 0.000 1.246 346 E HN 0.653 nan 8.360 nan 0.000 0.443 347 G N 1.346 110.219 108.800 0.123 0.000 2.332 347 G HA2 0.191 4.152 3.960 0.002 0.000 0.265 347 G HA3 0.191 4.152 3.960 0.002 0.000 0.265 347 G C -1.684 173.296 174.900 0.134 0.000 1.329 347 G CA -0.890 44.274 45.100 0.107 0.000 0.949 347 G HN 0.448 nan 8.290 nan 0.000 0.476 348 K N -0.125 120.322 120.400 0.077 0.000 2.471 348 K HA 0.626 4.947 4.320 0.002 0.000 0.252 348 K C -1.268 175.341 176.600 0.014 0.000 0.938 348 K CA -0.713 55.615 56.287 0.070 0.000 0.796 348 K CB 2.911 35.428 32.500 0.027 0.000 1.161 348 K HN 0.431 nan 8.250 nan 0.000 0.425 349 V N 2.882 122.837 119.914 0.069 0.000 2.448 349 V HA 0.251 4.372 4.120 0.002 0.000 0.295 349 V C -0.597 175.506 176.094 0.015 0.000 1.025 349 V CA -1.030 61.274 62.300 0.008 0.000 0.859 349 V CB 1.595 33.444 31.823 0.043 0.000 0.988 349 V HN 0.681 nan 8.190 nan 0.000 0.431 350 Q N 3.148 122.929 119.800 -0.032 0.000 2.274 350 Q HA 0.671 5.012 4.340 0.002 0.000 0.256 350 Q C -0.440 175.554 176.000 -0.010 0.000 0.927 350 Q CA -0.318 55.473 55.803 -0.019 0.000 0.939 350 Q CB 1.965 30.679 28.738 -0.041 0.000 1.201 350 Q HN 0.801 nan 8.270 nan 0.000 0.426 351 V N -1.301 118.620 119.914 0.012 0.000 3.007 351 V HA 0.880 5.001 4.120 0.002 0.000 0.311 351 V C -0.801 175.307 176.094 0.022 0.000 1.120 351 V CA -0.820 61.495 62.300 0.024 0.000 0.980 351 V CB 2.297 34.142 31.823 0.038 0.000 1.033 351 V HN 0.592 nan 8.190 nan 0.000 0.429 352 S N 1.386 117.116 115.700 0.049 0.000 2.521 352 S HA 0.826 5.297 4.470 0.002 0.000 0.295 352 S C -1.021 173.605 174.600 0.044 0.000 1.098 352 S CA -0.456 57.765 58.200 0.035 0.000 0.999 352 S CB 1.639 64.857 63.200 0.031 0.000 1.034 352 S HN 1.201 nan 8.310 nan 0.000 0.483 353 V N 5.597 125.443 119.914 -0.115 0.000 2.376 353 V HA 0.728 4.849 4.120 0.002 0.000 0.287 353 V C -0.781 175.008 176.094 -0.508 0.000 1.015 353 V CA -0.613 61.540 62.300 -0.245 0.000 0.834 353 V CB 0.739 32.386 31.823 -0.292 0.000 1.001 353 V HN 0.776 nan 8.190 nan 0.000 0.428 354 L N 4.746 125.871 121.223 -0.163 0.000 2.588 354 L HA 0.596 4.937 4.340 0.002 0.000 0.263 354 L C -0.249 176.689 176.870 0.113 0.000 0.935 354 L CA -0.207 54.615 54.840 -0.029 0.000 0.891 354 L CB 1.857 43.930 42.059 0.024 0.000 1.318 354 L HN 0.526 nan 8.230 nan 0.000 0.409 355 K N 4.391 124.879 120.400 0.147 0.000 3.257 355 K HA -0.195 4.126 4.320 0.002 0.000 0.270 355 K C 0.823 177.455 176.600 0.054 0.000 0.984 355 K CA 1.009 57.354 56.287 0.096 0.000 0.739 355 K CB -1.884 30.665 32.500 0.083 0.000 1.351 355 K HN 1.475 nan 8.250 nan 0.000 0.463 356 G N -0.517 108.309 108.800 0.043 0.000 2.168 356 G HA2 -0.360 3.601 3.960 0.002 0.000 0.263 356 G HA3 -0.360 3.601 3.960 0.002 0.000 0.263 356 G C -0.041 174.834 174.900 -0.042 0.000 0.977 356 G CA 1.004 46.102 45.100 -0.003 0.000 0.659 356 G HN 0.523 nan 8.290 nan 0.000 0.533 357 Q N -0.448 119.310 119.800 -0.070 0.000 2.394 357 Q HA 0.681 5.022 4.340 0.002 0.000 0.273 357 Q C -0.397 175.409 176.000 -0.323 0.000 1.089 357 Q CA -0.708 54.944 55.803 -0.252 0.000 0.812 357 Q CB 2.421 30.921 28.738 -0.397 0.000 1.353 357 Q HN 0.446 nan 8.270 nan 0.000 0.438 358 V N 3.789 123.452 119.914 -0.420 0.000 2.472 358 V HA 0.518 4.639 4.120 0.002 0.000 0.290 358 V C -1.037 174.688 176.094 -0.615 0.000 1.037 358 V CA -0.560 61.536 62.300 -0.341 0.000 0.908 358 V CB 0.916 32.647 31.823 -0.153 0.000 0.985 358 V HN 0.703 nan 8.190 nan 0.000 0.454 359 Y N 3.388 123.622 120.300 -0.111 0.000 2.391 359 Y HA 0.559 5.110 4.550 0.002 0.000 0.341 359 Y C 0.012 175.859 175.900 -0.089 0.000 0.965 359 Y CA -1.193 56.842 58.100 -0.108 0.000 1.067 359 Y CB 1.514 39.918 38.460 -0.092 0.000 1.199 359 Y HN 0.349 nan 8.280 nan 0.000 0.450 360 I N 4.705 125.297 120.570 0.037 0.000 2.471 360 I HA 0.044 4.215 4.170 0.002 0.000 0.286 360 I C 0.603 176.716 176.117 -0.007 0.000 1.079 360 I CA 0.321 61.618 61.300 -0.006 0.000 1.398 360 I CB 0.626 38.597 38.000 -0.049 0.000 1.403 360 I HN 0.829 nan 8.210 nan 0.000 0.530 361 L N 5.104 126.308 121.223 -0.032 0.000 2.537 361 L HA 0.446 4.787 4.340 0.002 0.000 0.224 361 L C 0.985 177.802 176.870 -0.087 0.000 1.065 361 L CA 0.155 54.965 54.840 -0.049 0.000 0.860 361 L CB 0.271 42.305 42.059 -0.041 0.000 1.086 361 L HN 0.804 nan 8.230 nan 0.000 0.482 362 G N 0.185 108.914 108.800 -0.119 0.000 2.349 362 G HA2 0.526 4.487 3.960 0.002 0.000 0.294 362 G HA3 0.526 4.487 3.960 0.002 0.000 0.294 362 G C -1.973 172.784 174.900 -0.239 0.000 1.380 362 G CA -0.593 44.399 45.100 -0.179 0.000 0.811 362 G HN 0.007 nan 8.290 nan 0.000 0.519 363 R N -0.260 120.023 120.500 -0.360 0.000 2.728 363 R HA 0.719 5.060 4.340 0.002 0.000 0.274 363 R C -1.555 174.421 176.300 -0.541 0.000 1.032 363 R CA -0.483 55.341 56.100 -0.461 0.000 0.866 363 R CB 1.088 31.012 30.300 -0.627 0.000 1.263 363 R HN 1.162 nan 8.270 nan 0.000 0.475 364 E N 0.346 120.338 120.200 -0.346 0.000 2.401 364 E HA 0.584 4.935 4.350 0.002 0.000 0.280 364 E C -1.733 174.930 176.600 0.105 0.000 1.039 364 E CA -0.934 55.429 56.400 -0.062 0.000 0.814 364 E CB 2.038 31.725 29.700 -0.022 0.000 1.275 364 E HN 0.661 nan 8.360 nan 0.000 0.448 365 S N 0.769 116.611 115.700 0.237 0.000 2.583 365 S HA 0.290 4.761 4.470 0.002 0.000 0.294 365 S C -2.423 172.254 174.600 0.127 0.000 1.121 365 S CA -0.759 57.552 58.200 0.185 0.000 0.910 365 S CB 1.489 64.844 63.200 0.258 0.000 1.102 365 S HN 0.553 nan 8.310 nan 0.000 0.451 366 P HA 0.129 nan 4.420 nan 0.000 0.233 366 P C 0.771 178.082 177.300 0.018 0.000 1.167 366 P CA 0.535 63.660 63.100 0.041 0.000 0.770 366 P CB 0.106 31.825 31.700 0.031 0.000 0.837 367 L N -0.815 120.417 121.223 0.016 0.000 2.769 367 L HA 0.184 4.525 4.340 0.002 0.000 0.240 367 L C 1.009 177.842 176.870 -0.062 0.000 1.163 367 L CA -0.316 54.513 54.840 -0.018 0.000 0.962 367 L CB -0.059 41.992 42.059 -0.013 0.000 1.258 367 L HN -0.103 nan 8.230 nan 0.000 0.513 368 S N 0.652 116.304 115.700 -0.080 0.000 2.599 368 S HA -0.037 4.434 4.470 0.002 0.000 0.303 368 S C 0.969 175.406 174.600 -0.271 0.000 1.267 368 S CA 0.052 58.079 58.200 -0.289 0.000 1.055 368 S CB 0.386 63.420 63.200 -0.277 0.000 0.790 368 S HN 0.332 nan 8.310 nan 0.000 0.500 369 L N 4.641 125.656 121.223 -0.348 0.000 2.700 369 L HA 0.261 4.602 4.340 0.002 0.000 0.234 369 L C 0.115 176.831 176.870 -0.257 0.000 1.156 369 L CA -0.232 54.464 54.840 -0.240 0.000 0.946 369 L CB -0.181 41.767 42.059 -0.185 0.000 1.216 369 L HN 0.692 nan 8.230 nan 0.000 0.493 370 Y N 1.325 121.326 120.300 -0.500 0.000 2.309 370 Y HA 0.221 4.772 4.550 0.002 0.000 0.327 370 Y C 0.339 176.115 175.900 -0.206 0.000 1.172 370 Y CA -0.181 57.692 58.100 -0.378 0.000 1.280 370 Y CB 0.716 38.861 38.460 -0.524 0.000 1.234 370 Y HN -0.036 nan 8.280 nan 0.000 0.512 371 N N 5.155 123.464 118.700 -0.652 0.000 2.617 371 N HA 0.081 4.822 4.740 0.002 0.000 0.263 371 N C 0.374 175.610 175.510 -0.457 0.000 1.074 371 N CA -0.184 52.640 53.050 -0.377 0.000 0.841 371 N CB 0.787 39.108 38.487 -0.277 0.000 1.221 371 N HN 0.976 nan 8.380 nan 0.000 0.529 372 E N 1.786 121.918 120.200 -0.114 0.000 2.070 372 E HA -0.206 4.145 4.350 0.002 0.000 0.197 372 E C 0.829 177.408 176.600 -0.036 0.000 1.004 372 E CA 1.257 57.705 56.400 0.079 0.000 0.805 372 E CB 0.323 30.152 29.700 0.216 0.000 0.744 372 E HN 0.622 nan 8.360 nan 0.000 0.451 373 E N 0.080 120.250 120.200 -0.050 0.000 2.072 373 E HA -0.189 4.162 4.350 0.002 0.000 0.191 373 E C 2.249 178.801 176.600 -0.081 0.000 0.985 373 E CA 0.719 57.091 56.400 -0.047 0.000 0.801 373 E CB -0.033 29.646 29.700 -0.034 0.000 0.750 373 E HN 0.184 nan 8.360 nan 0.000 0.452 374 L N 0.380 121.526 121.223 -0.128 0.000 2.056 374 L HA -0.102 4.239 4.340 0.002 0.000 0.207 374 L C 2.263 179.007 176.870 -0.211 0.000 1.078 374 L CA 1.221 55.967 54.840 -0.155 0.000 0.749 374 L CB -0.398 41.554 42.059 -0.177 0.000 0.901 374 L HN -0.046 nan 8.230 nan 0.000 0.433 375 V N -0.806 118.964 119.914 -0.240 0.000 3.217 375 V HA -0.067 4.054 4.120 0.002 0.000 0.264 375 V C 1.753 177.765 176.094 -0.137 0.000 1.135 375 V CA 0.812 62.976 62.300 -0.226 0.000 1.142 375 V CB -0.426 31.241 31.823 -0.260 0.000 0.754 375 V HN 0.620 nan 8.190 nan 0.000 0.484 379 V N 0.020 119.931 119.914 -0.006 0.000 2.554 379 V HA 0.831 4.952 4.120 0.002 0.000 0.258 379 V C 0.806 176.900 176.094 -0.000 0.000 0.919 379 V CA 1.249 63.548 62.300 -0.002 0.000 0.910 379 V CB -0.201 31.620 31.823 -0.003 0.000 1.100 379 V HN 1.727 nan 8.190 nan 0.000 0.491 380 Q N 1.332 121.137 119.800 0.008 0.000 2.049 380 Q HA 0.238 4.579 4.340 0.002 0.000 0.409 380 Q C 2.180 178.198 176.000 0.029 0.000 0.726 380 Q CA 3.671 59.491 55.803 0.027 0.000 0.896 380 Q CB -2.046 26.705 28.738 0.021 0.000 3.134 380 Q HN 3.158 nan 8.270 nan 0.000 0.836 381 G N -0.325 108.491 108.800 0.028 0.000 2.508 381 G HA2 0.175 4.136 3.960 0.002 0.000 0.220 381 G HA3 0.175 4.136 3.960 0.002 0.000 0.220 381 G C -0.150 174.774 174.900 0.040 0.000 1.287 381 G CA 0.805 45.916 45.100 0.019 0.000 0.916 381 G HN 2.356 nan 8.290 nan 0.000 0.574 382 D N 0.476 120.895 120.400 0.031 0.000 2.541 382 D HA 0.486 5.127 4.640 0.002 0.000 0.231 382 D C -0.403 175.970 176.300 0.122 0.000 1.163 382 D CA 0.500 54.524 54.000 0.040 0.000 1.077 382 D CB -0.714 40.091 40.800 0.009 0.000 1.110 382 D HN 0.732 nan 8.370 nan 0.000 0.499 383 Y N 1.048 121.318 120.300 -0.050 0.000 2.565 383 Y HA 0.342 4.893 4.550 0.002 0.000 0.330 383 Y C -1.849 174.025 175.900 -0.043 0.000 1.150 383 Y CA -1.156 56.911 58.100 -0.055 0.000 1.055 383 Y CB 1.457 39.879 38.460 -0.064 0.000 1.337 383 Y HN 0.015 nan 8.280 nan 0.000 0.457 384 E N 6.838 126.647 120.200 -0.652 0.000 2.149 384 E HA 0.503 4.854 4.350 0.002 0.000 0.255 384 E C -2.502 173.698 176.600 -0.667 0.000 0.888 384 E CA -2.853 53.260 56.400 -0.480 0.000 0.742 384 E CB 1.660 31.190 29.700 -0.284 0.000 1.164 384 E HN 0.360 nan 8.360 nan 0.000 0.422 385 P HA -0.107 nan 4.420 nan 0.000 0.219 385 P C 0.964 178.198 177.300 -0.110 0.000 1.146 385 P CA 1.013 64.033 63.100 -0.133 0.000 0.808 385 P CB 0.344 32.064 31.700 0.033 0.000 0.779 386 T N -0.666 113.817 114.554 -0.119 0.000 2.929 386 T HA -0.127 4.224 4.350 0.002 0.000 0.271 386 T C 1.240 175.895 174.700 -0.075 0.000 1.085 386 T CA 1.257 63.313 62.100 -0.074 0.000 1.125 386 T CB -0.780 68.050 68.868 -0.063 0.000 0.874 386 T HN 0.156 nan 8.240 nan 0.000 0.494 387 D N 1.329 121.644 120.400 -0.142 0.000 2.117 387 D HA -0.049 4.592 4.640 0.002 0.000 0.197 387 D C 2.329 178.630 176.300 0.000 0.000 0.987 387 D CA 1.237 55.174 54.000 -0.105 0.000 0.829 387 D CB -0.344 40.341 40.800 -0.191 0.000 0.961 387 D HN 0.438 nan 8.370 nan 0.000 0.460 388 A N 0.512 123.335 122.820 0.004 0.000 1.933 388 A HA -0.179 4.142 4.320 0.002 0.000 0.218 388 A C 2.330 180.015 177.584 0.168 0.000 1.175 388 A CA 2.388 54.500 52.037 0.124 0.000 0.628 388 A CB -0.981 18.092 19.000 0.121 0.000 0.814 388 A HN 0.343 nan 8.150 nan 0.000 0.444 389 T N -1.046 113.559 114.554 0.085 0.000 2.708 389 T HA -0.036 4.315 4.350 0.002 0.000 0.266 389 T C 1.908 176.649 174.700 0.068 0.000 1.037 389 T CA 2.253 64.392 62.100 0.066 0.000 1.146 389 T CB -0.728 68.160 68.868 0.033 0.000 0.865 389 T HN 0.422 nan 8.240 nan 0.000 0.435 390 G N -0.151 108.690 108.800 0.069 0.000 2.418 390 G HA2 -0.103 3.858 3.960 0.002 0.000 0.217 390 G HA3 -0.103 3.858 3.960 0.002 0.000 0.217 390 G C 1.362 176.323 174.900 0.100 0.000 1.158 390 G CA 0.762 45.901 45.100 0.066 0.000 0.771 390 G HN 0.553 nan 8.290 nan 0.000 0.545 391 F N 1.268 121.213 119.950 -0.009 0.000 2.095 391 F HA -0.033 4.495 4.527 0.002 0.000 0.298 391 F C 2.415 178.216 175.800 0.001 0.000 1.104 391 F CA 1.294 59.294 58.000 -0.002 0.000 1.232 391 F CB -0.148 38.856 39.000 0.006 0.000 0.987 391 F HN 0.108 nan 8.300 nan 0.000 0.475 392 I N 0.275 120.865 120.570 0.033 0.000 2.202 392 I HA -0.331 3.840 4.170 0.002 0.000 0.242 392 I C 2.021 178.079 176.117 -0.098 0.000 1.091 392 I CA 1.321 62.577 61.300 -0.074 0.000 1.368 392 I CB -0.571 37.452 38.000 0.038 0.000 1.058 392 I HN 0.143 nan 8.210 nan 0.000 0.410 393 N N 0.814 119.490 118.700 -0.040 0.000 2.223 393 N HA -0.171 4.570 4.740 0.002 0.000 0.185 393 N C 1.766 177.244 175.510 -0.054 0.000 1.016 393 N CA 1.452 54.481 53.050 -0.036 0.000 0.863 393 N CB -0.339 38.142 38.487 -0.010 0.000 0.983 393 N HN 0.498 nan 8.380 nan 0.000 0.429 394 I N -0.958 119.569 120.570 -0.072 0.000 2.703 394 I HA 0.066 4.237 4.170 0.002 0.000 0.259 394 I C 1.438 177.481 176.117 -0.122 0.000 1.151 394 I CA 1.146 62.401 61.300 -0.076 0.000 1.470 394 I CB -0.239 37.732 38.000 -0.048 0.000 1.112 394 I HN -0.092 nan 8.210 nan 0.000 0.437 395 N N 1.218 119.787 118.700 -0.219 0.000 2.272 395 N HA -0.186 4.555 4.740 0.002 0.000 0.185 395 N C 2.023 177.450 175.510 -0.138 0.000 1.014 395 N CA 1.756 54.664 53.050 -0.236 0.000 0.870 395 N CB -0.132 38.114 38.487 -0.402 0.000 0.975 395 N HN 0.695 nan 8.380 nan 0.000 0.433 396 S N 0.578 116.215 115.700 -0.106 0.000 2.446 396 S HA -0.037 4.434 4.470 0.002 0.000 0.225 396 S C 2.004 176.584 174.600 -0.033 0.000 1.016 396 S CA 0.074 58.236 58.200 -0.063 0.000 0.943 396 S CB -0.291 62.878 63.200 -0.053 0.000 0.786 396 S HN 0.193 nan 8.310 nan 0.000 0.508 397 L N 2.528 123.731 121.223 -0.033 0.000 1.997 397 L HA -0.107 4.234 4.340 0.002 0.000 0.216 397 L C 2.450 179.326 176.870 0.009 0.000 1.074 397 L CA 2.311 57.144 54.840 -0.011 0.000 0.763 397 L CB -1.583 40.467 42.059 -0.015 0.000 0.890 397 L HN 0.370 nan 8.230 nan 0.000 0.434 398 R N -1.351 119.150 120.500 0.002 0.000 2.196 398 R HA -0.233 4.108 4.340 0.002 0.000 0.259 398 R C 2.206 178.552 176.300 0.077 0.000 1.154 398 R CA 2.597 58.713 56.100 0.028 0.000 0.976 398 R CB -0.211 30.088 30.300 -0.000 0.000 0.888 398 R HN 0.585 nan 8.270 nan 0.000 0.453 399 L N -1.793 119.468 121.223 0.064 0.000 2.638 399 L HA 0.065 4.406 4.340 0.002 0.000 0.195 399 L C 1.833 178.772 176.870 0.115 0.000 1.065 399 L CA 0.166 55.042 54.840 0.060 0.000 0.859 399 L CB -0.024 42.034 42.059 -0.001 0.000 1.269 399 L HN 0.066 nan 8.230 nan 0.000 0.484 400 K N 0.212 120.651 120.400 0.066 0.000 2.147 400 K HA -0.159 4.162 4.320 0.002 0.000 0.205 400 K C 1.681 178.347 176.600 0.110 0.000 1.049 400 K CA 0.924 57.256 56.287 0.074 0.000 0.936 400 K CB 0.082 32.598 32.500 0.027 0.000 0.722 400 K HN 0.246 nan 8.250 nan 0.000 0.446 401 E N 0.088 120.347 120.200 0.098 0.000 2.118 401 E HA -0.213 4.138 4.350 0.002 0.000 0.195 401 E C 1.727 178.382 176.600 0.091 0.000 0.992 401 E CA 1.397 57.847 56.400 0.083 0.000 0.804 401 E CB -0.068 29.669 29.700 0.062 0.000 0.741 401 E HN 0.478 nan 8.360 nan 0.000 0.458 402 Y N -0.810 119.524 120.300 0.056 0.000 2.535 402 Y HA 0.048 4.599 4.550 0.002 0.000 0.266 402 Y C 2.254 178.184 175.900 0.050 0.000 1.088 402 Y CA 0.648 58.769 58.100 0.035 0.000 1.285 402 Y CB -0.066 38.414 38.460 0.032 0.000 1.166 402 Y HN 0.047 nan 8.280 nan 0.000 0.525 403 H N 1.174 120.308 119.070 0.107 0.000 2.307 403 H HA -0.097 4.460 4.556 0.002 0.000 0.303 403 H C 2.214 177.515 175.328 -0.046 0.000 1.073 403 H CA 1.741 57.818 56.048 0.048 0.000 1.338 403 H CB -0.018 29.790 29.762 0.077 0.000 1.389 403 H HN 0.344 nan 8.280 nan 0.000 0.503 404 R N 0.339 120.862 120.500 0.039 0.000 2.127 404 R HA -0.068 4.273 4.340 0.002 0.000 0.238 404 R C 2.113 178.339 176.300 -0.124 0.000 1.134 404 R CA 1.233 57.315 56.100 -0.029 0.000 0.975 404 R CB -0.028 30.291 30.300 0.031 0.000 0.865 404 R HN 0.342 nan 8.270 nan 0.000 0.447 405 L N 0.442 121.564 121.223 -0.168 0.000 2.585 405 L HA 0.052 4.393 4.340 0.002 0.000 0.226 405 L C 0.786 177.486 176.870 -0.284 0.000 1.113 405 L CA 0.058 54.782 54.840 -0.195 0.000 0.876 405 L CB 0.445 42.405 42.059 -0.164 0.000 1.072 405 L HN 0.228 nan 8.230 nan 0.000 0.468 406 Q N -1.614 117.957 119.800 -0.381 0.000 2.186 406 Q HA 0.233 4.574 4.340 0.002 0.000 0.241 406 Q C 0.368 176.215 176.000 -0.254 0.000 0.849 406 Q CA -0.066 55.539 55.803 -0.330 0.000 1.053 406 Q CB 0.646 29.133 28.738 -0.418 0.000 1.146 406 Q HN 0.018 nan 8.270 nan 0.000 0.475 407 S N 0.000 115.554 115.700 -0.243 0.000 2.498 407 S HA 0.000 4.471 4.470 0.002 0.000 0.327 407 S CA 0.000 58.063 58.200 -0.228 0.000 1.107 407 S CB 0.000 63.058 63.200 -0.237 0.000 0.593 407 S HN 0.000 nan 8.310 nan 0.000 0.517