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 3fz0_1_B DATA FIRST_RESID 2 DATA SEQUENCE VHRKLIIDTD CGGDDAIAIM LAMTQPDVEV IAITVVWGNV EVNQGMENIG DATA SEQUENCE KLLDLYDADI PFFRGAEGPL VGERETVQWG GFGSDGFGDA GFPPSQRVAL DATA SEQUENCE QPKRHAALEI LKILEEAEPS DDVVYQLVAL GPLTNVALAL RLNPDLFSKL DATA SEQUENCE GTDTIPGIVI MNGTSESKGN SNMAAEFNSH CDPEAGVVVL QHKGWKCPVQ DATA SEQUENCE LVNWEVTVNS PMTWGFYDKL VNRESTPNGR VAVNQNKWQE FIEKLFQRLE DATA SEQUENCE AFTRXXXXXX XXXXXXXXXX XXVTCVVPDA VAVLVAIRPE SVLDSFLTYV DATA SEQUENCE TVELHGRETR GATCIDWYGT EQSMAKKGRW RNCNVITKVD NEMFLKALRD DATA SEQUENCE IVEYVA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.105 176.094 0.019 0.000 1.182 2 V CA 0.000 62.312 62.300 0.020 0.000 1.235 2 V CB 0.000 31.825 31.823 0.004 0.000 1.184 3 H N 4.511 123.553 119.070 -0.046 0.000 2.458 3 H HA 0.734 5.302 4.556 0.021 0.000 0.330 3 H C 0.131 175.397 175.328 -0.103 0.000 1.111 3 H CA -0.532 55.476 56.048 -0.067 0.000 1.245 3 H CB 1.163 30.885 29.762 -0.068 0.000 1.456 3 H HN 0.572 nan 8.280 nan 0.000 0.488 4 R N 3.369 123.855 120.500 -0.022 0.000 2.407 4 R HA 0.308 4.660 4.340 0.020 0.000 0.303 4 R C -0.664 175.672 176.300 0.061 0.000 0.981 4 R CA -1.068 55.021 56.100 -0.017 0.000 0.905 4 R CB 1.054 31.304 30.300 -0.084 0.000 1.099 4 R HN 0.449 nan 8.270 nan 0.000 0.459 5 K N 4.347 124.671 120.400 -0.127 0.000 2.339 5 K HA 0.392 4.724 4.320 0.020 0.000 0.264 5 K C -0.605 175.957 176.600 -0.063 0.000 0.986 5 K CA -0.362 55.825 56.287 -0.166 0.000 0.866 5 K CB 1.526 33.702 32.500 -0.540 0.000 1.103 5 K HN 0.448 nan 8.250 nan 0.000 0.441 6 L N 4.078 125.301 121.223 0.000 0.000 2.325 6 L HA 0.577 4.929 4.340 0.020 0.000 0.278 6 L C 0.190 177.099 176.870 0.066 0.000 1.023 6 L CA -1.107 53.754 54.840 0.034 0.000 0.811 6 L CB 1.213 43.277 42.059 0.007 0.000 1.249 6 L HN 0.392 nan 8.230 nan 0.000 0.431 7 I N 3.556 124.178 120.570 0.086 0.000 2.336 7 I HA 0.382 4.564 4.170 0.020 0.000 0.292 7 I C -0.328 175.833 176.117 0.075 0.000 0.991 7 I CA -0.240 61.115 61.300 0.091 0.000 1.227 7 I CB 1.645 39.702 38.000 0.095 0.000 1.366 7 I HN 0.399 nan 8.210 nan 0.000 0.466 8 I N 5.229 125.844 120.570 0.074 0.000 2.382 8 I HA 0.239 4.422 4.170 0.020 0.000 0.286 8 I C -0.691 175.471 176.117 0.075 0.000 1.002 8 I CA -0.375 60.959 61.300 0.057 0.000 1.135 8 I CB 1.693 39.711 38.000 0.030 0.000 1.288 8 I HN 0.554 nan 8.210 nan 0.000 0.448 9 D N 4.336 124.777 120.400 0.069 0.000 2.193 9 D HA 0.512 5.164 4.640 0.020 0.000 0.244 9 D C -0.638 175.691 176.300 0.048 0.000 1.064 9 D CA 0.069 54.113 54.000 0.073 0.000 0.845 9 D CB 1.345 42.192 40.800 0.078 0.000 1.148 9 D HN 0.463 nan 8.370 nan 0.000 0.464 10 T N 1.540 116.122 114.554 0.048 0.000 2.932 10 T HA 0.224 4.586 4.350 0.020 0.000 0.318 10 T C -0.820 173.896 174.700 0.027 0.000 1.265 10 T CA -0.765 61.356 62.100 0.035 0.000 1.036 10 T CB 1.173 70.066 68.868 0.042 0.000 1.209 10 T HN 0.441 nan 8.240 nan 0.000 0.484 11 D N 1.080 121.492 120.400 0.021 0.000 2.368 11 D HA 0.140 4.792 4.640 0.020 0.000 0.218 11 D C 0.774 177.107 176.300 0.054 0.000 1.112 11 D CA -0.082 53.935 54.000 0.029 0.000 0.834 11 D CB -1.165 39.638 40.800 0.005 0.000 0.953 11 D HN 0.708 nan 8.370 nan 0.000 0.505 12 C N -0.349 118.984 119.300 0.054 0.000 4.497 12 C HA 0.033 4.505 4.460 0.020 0.000 0.292 12 C C 1.266 176.340 174.990 0.139 0.000 1.366 12 C CA -0.270 58.780 59.018 0.052 0.000 1.987 12 C CB -2.408 25.297 27.740 -0.057 0.000 1.241 12 C HN 0.618 nan 8.230 nan 0.000 0.788 13 G N 0.037 108.911 108.800 0.122 0.000 2.543 13 G HA2 0.529 4.501 3.960 0.020 0.000 0.290 13 G HA3 0.529 4.501 3.960 0.020 0.000 0.290 13 G C 1.025 175.794 174.900 -0.219 0.000 1.310 13 G CA 0.198 45.323 45.100 0.042 0.000 1.025 13 G HN 0.888 nan 8.290 nan 0.000 0.502 14 G N 0.086 108.190 108.800 -1.160 0.000 2.459 14 G HA2 -0.248 3.725 3.960 0.020 0.000 0.217 14 G HA3 -0.248 3.725 3.960 0.020 0.000 0.217 14 G C 1.374 175.876 174.900 -0.662 0.000 1.183 14 G CA 1.696 45.796 45.100 -1.665 0.000 0.776 14 G HN 0.698 nan 8.290 nan 0.000 0.552 15 D N 1.024 121.146 120.400 -0.463 0.000 2.224 15 D HA -0.063 4.589 4.640 0.020 0.000 0.205 15 D C 1.477 177.833 176.300 0.093 0.000 0.965 15 D CA 1.309 55.373 54.000 0.105 0.000 0.852 15 D CB -0.679 40.290 40.800 0.281 0.000 0.947 15 D HN 0.323 nan 8.370 nan 0.000 0.494 16 D N 1.423 121.846 120.400 0.038 0.000 2.123 16 D HA -0.087 4.566 4.640 0.020 0.000 0.196 16 D C 2.244 178.608 176.300 0.106 0.000 0.992 16 D CA 2.147 56.193 54.000 0.077 0.000 0.833 16 D CB -0.181 40.668 40.800 0.083 0.000 0.954 16 D HN 0.363 nan 8.370 nan 0.000 0.455 17 A N 0.805 123.709 122.820 0.139 0.000 1.877 17 A HA -0.151 4.181 4.320 0.020 0.000 0.216 17 A C 2.085 179.757 177.584 0.147 0.000 1.186 17 A CA 0.899 53.050 52.037 0.189 0.000 0.620 17 A CB -0.556 18.552 19.000 0.180 0.000 0.822 17 A HN 0.108 nan 8.150 nan 0.000 0.443 18 I N 0.181 120.852 120.570 0.169 0.000 2.208 18 I HA -0.273 3.909 4.170 0.020 0.000 0.245 18 I C 2.930 179.097 176.117 0.082 0.000 1.097 18 I CA 1.519 62.907 61.300 0.147 0.000 1.363 18 I CB -1.684 36.444 38.000 0.213 0.000 1.051 18 I HN 0.374 nan 8.210 nan 0.000 0.413 19 A N 1.065 123.942 122.820 0.094 0.000 1.902 19 A HA -0.175 4.158 4.320 0.020 0.000 0.217 19 A C 2.370 179.948 177.584 -0.010 0.000 1.181 19 A CA 1.530 53.602 52.037 0.057 0.000 0.623 19 A CB -0.779 18.262 19.000 0.068 0.000 0.818 19 A HN 0.395 nan 8.150 nan 0.000 0.443 20 I N -0.800 119.758 120.570 -0.020 0.000 2.315 20 I HA -0.274 3.909 4.170 0.020 0.000 0.248 20 I C 2.660 178.655 176.117 -0.205 0.000 1.117 20 I CA 1.294 62.537 61.300 -0.095 0.000 1.404 20 I CB -0.313 37.642 38.000 -0.075 0.000 1.071 20 I HN 0.325 nan 8.210 nan 0.000 0.419 21 M N -0.002 119.498 119.600 -0.166 0.000 2.149 21 M HA -0.244 4.248 4.480 0.020 0.000 0.261 21 M C 2.407 178.542 176.300 -0.274 0.000 1.064 21 M CA 1.871 57.025 55.300 -0.244 0.000 1.102 21 M CB -0.346 32.215 32.600 -0.064 0.000 1.369 21 M HN 0.320 nan 8.290 nan 0.000 0.408 22 L N 0.042 121.167 121.223 -0.164 0.000 2.005 22 L HA -0.138 4.214 4.340 0.020 0.000 0.207 22 L C 2.702 179.464 176.870 -0.179 0.000 1.072 22 L CA 1.394 56.145 54.840 -0.147 0.000 0.744 22 L CB -0.430 41.593 42.059 -0.059 0.000 0.895 22 L HN 0.265 nan 8.230 nan 0.000 0.433 23 A N -0.212 122.513 122.820 -0.159 0.000 1.917 23 A HA -0.292 4.041 4.320 0.020 0.000 0.219 23 A C 2.159 179.598 177.584 -0.242 0.000 1.182 23 A CA 2.327 54.266 52.037 -0.164 0.000 0.633 23 A CB -0.604 18.320 19.000 -0.127 0.000 0.819 23 A HN 0.568 nan 8.150 nan 0.000 0.448 24 M N -0.283 119.097 119.600 -0.366 0.000 2.595 24 M HA -0.030 4.462 4.480 0.020 0.000 0.248 24 M C 1.171 177.088 176.300 -0.638 0.000 1.119 24 M CA 1.377 56.378 55.300 -0.499 0.000 1.079 24 M CB 0.009 32.154 32.600 -0.760 0.000 1.472 24 M HN 0.624 nan 8.290 nan 0.000 0.501 25 T N -3.986 110.220 114.554 -0.580 0.000 3.145 25 T HA 0.247 4.609 4.350 0.020 0.000 0.281 25 T C 0.054 174.604 174.700 -0.251 0.000 1.003 25 T CA -0.414 61.270 62.100 -0.694 0.000 0.901 25 T CB 0.277 68.735 68.868 -0.684 0.000 1.112 25 T HN 0.047 nan 8.240 nan 0.000 0.535 26 Q N 2.991 122.673 119.800 -0.195 0.000 2.274 26 Q HA 0.555 4.907 4.340 0.020 0.000 0.260 26 Q C -2.720 173.225 176.000 -0.092 0.000 0.974 26 Q CA -2.227 53.508 55.803 -0.114 0.000 0.876 26 Q CB 1.725 30.390 28.738 -0.122 0.000 1.297 26 Q HN 0.152 nan 8.270 nan 0.000 0.446 27 P HA 0.162 nan 4.420 nan 0.000 0.274 27 P C -0.847 176.355 177.300 -0.165 0.000 1.237 27 P CA 0.025 63.086 63.100 -0.066 0.000 0.793 27 P CB 0.605 32.289 31.700 -0.027 0.000 0.977 28 D N -1.912 118.340 120.400 -0.247 0.000 3.059 28 D HA -0.106 4.546 4.640 0.020 0.000 0.220 28 D C -0.444 175.292 176.300 -0.941 0.000 1.169 28 D CA 0.795 54.458 54.000 -0.562 0.000 0.902 28 D CB -1.597 39.037 40.800 -0.277 0.000 1.116 28 D HN 0.128 nan 8.370 nan 0.000 0.417 29 V N 0.415 119.957 119.914 -0.620 0.000 2.656 29 V HA 0.487 4.619 4.120 0.020 0.000 0.307 29 V C 0.106 176.142 176.094 -0.097 0.000 1.051 29 V CA -0.635 61.448 62.300 -0.362 0.000 0.893 29 V CB 2.699 34.404 31.823 -0.196 0.000 0.999 29 V HN 0.045 nan 8.190 nan 0.000 0.426 30 E N 2.966 123.236 120.200 0.117 0.000 2.265 30 E HA 0.468 4.830 4.350 0.020 0.000 0.262 30 E C -1.591 175.029 176.600 0.033 0.000 0.889 30 E CA -0.529 55.952 56.400 0.136 0.000 0.789 30 E CB 2.268 32.106 29.700 0.231 0.000 1.221 30 E HN 0.472 nan 8.360 nan 0.000 0.414 31 V N 7.158 127.063 119.914 -0.014 0.000 2.415 31 V HA 0.044 4.176 4.120 0.020 0.000 0.267 31 V C 1.300 177.410 176.094 0.026 0.000 1.042 31 V CA 0.375 62.669 62.300 -0.010 0.000 1.000 31 V CB 0.294 32.085 31.823 -0.054 0.000 1.015 31 V HN 0.669 nan 8.190 nan 0.000 0.478 32 I N 2.393 122.997 120.570 0.056 0.000 3.645 32 I HA 0.682 4.864 4.170 0.020 0.000 0.300 32 I C 0.739 176.937 176.117 0.136 0.000 1.260 32 I CA 0.321 61.672 61.300 0.086 0.000 1.365 32 I CB 0.331 38.386 38.000 0.091 0.000 1.077 32 I HN 0.532 nan 8.210 nan 0.000 0.439 33 A N 1.322 124.231 122.820 0.147 0.000 2.577 33 A HA 0.753 5.085 4.320 0.020 0.000 0.297 33 A C -1.306 176.404 177.584 0.210 0.000 1.060 33 A CA -0.402 51.778 52.037 0.237 0.000 0.697 33 A CB 1.068 20.214 19.000 0.243 0.000 1.281 33 A HN 0.206 nan 8.150 nan 0.000 0.402 34 I N 2.246 122.985 120.570 0.281 0.000 2.389 34 I HA 0.478 4.660 4.170 0.020 0.000 0.288 34 I C 0.138 176.447 176.117 0.319 0.000 0.999 34 I CA -0.425 61.007 61.300 0.219 0.000 1.129 34 I CB 2.378 40.456 38.000 0.130 0.000 1.288 34 I HN 0.749 nan 8.210 nan 0.000 0.444 35 T N 3.361 118.055 114.554 0.233 0.000 2.797 35 T HA 0.652 5.014 4.350 0.020 0.000 0.279 35 T C -0.443 174.355 174.700 0.164 0.000 0.991 35 T CA -0.725 61.517 62.100 0.237 0.000 0.979 35 T CB 1.704 70.676 68.868 0.174 0.000 0.943 35 T HN 0.152 nan 8.240 nan 0.000 0.444 36 V N 3.783 123.794 119.914 0.162 0.000 2.481 36 V HA 0.681 4.813 4.120 0.020 0.000 0.286 36 V C 0.049 176.202 176.094 0.098 0.000 1.042 36 V CA -0.652 61.718 62.300 0.116 0.000 0.928 36 V CB 1.467 33.366 31.823 0.125 0.000 0.986 36 V HN 0.885 nan 8.190 nan 0.000 0.462 37 V N 5.246 125.205 119.914 0.075 0.000 2.914 37 V HA 0.611 4.743 4.120 0.020 0.000 0.314 37 V C -0.593 175.547 176.094 0.077 0.000 1.084 37 V CA -0.827 61.520 62.300 0.078 0.000 0.963 37 V CB 2.053 33.874 31.823 -0.003 0.000 1.025 37 V HN 1.009 nan 8.190 nan 0.000 0.432 38 W N 5.236 126.573 121.300 0.061 0.000 2.124 38 W HA 0.585 5.258 4.660 0.021 0.000 0.356 38 W C 0.182 176.762 176.519 0.102 0.000 1.302 38 W CA 0.659 58.047 57.345 0.072 0.000 1.293 38 W CB -0.436 29.055 29.460 0.053 0.000 1.199 38 W HN 1.096 nan 8.180 nan 0.000 0.606 39 G N 0.910 109.754 108.800 0.073 0.000 2.060 39 G HA2 -0.218 3.754 3.960 0.020 0.000 0.060 39 G HA3 -0.218 3.754 3.960 0.020 0.000 0.060 39 G C 0.591 175.734 174.900 0.405 0.000 0.724 39 G CA 0.008 45.075 45.100 -0.056 0.000 1.129 39 G HN 0.451 nan 8.290 nan 0.000 0.374 40 N N 0.721 119.602 118.700 0.302 0.000 2.409 40 N HA 0.102 4.854 4.740 0.020 0.000 0.179 40 N C 0.743 176.374 175.510 0.202 0.000 1.032 40 N CA 1.608 54.776 53.050 0.197 0.000 0.898 40 N CB 0.761 39.288 38.487 0.067 0.000 0.971 40 N HN 0.869 nan 8.380 nan 0.000 0.441 41 V N -2.056 117.972 119.914 0.191 0.000 3.078 41 V HA 0.491 4.623 4.120 0.020 0.000 0.311 41 V C -0.183 176.022 176.094 0.186 0.000 1.138 41 V CA -1.149 61.252 62.300 0.169 0.000 1.007 41 V CB 2.499 34.395 31.823 0.122 0.000 1.045 41 V HN -0.305 nan 8.190 nan 0.000 0.432 42 E N 1.291 121.590 120.200 0.166 0.000 2.392 42 E HA 0.273 4.635 4.350 0.020 0.000 0.264 42 E C 0.926 177.606 176.600 0.134 0.000 1.024 42 E CA 0.305 56.804 56.400 0.165 0.000 0.903 42 E CB 1.467 31.240 29.700 0.122 0.000 0.963 42 E HN 0.598 nan 8.360 nan 0.000 0.432 43 V N 4.096 124.100 119.914 0.149 0.000 2.317 43 V HA -0.364 3.768 4.120 0.020 0.000 0.251 43 V C 1.771 177.912 176.094 0.079 0.000 1.065 43 V CA 2.125 64.494 62.300 0.115 0.000 1.049 43 V CB -0.513 31.378 31.823 0.114 0.000 0.651 43 V HN 0.589 nan 8.190 nan 0.000 0.450 44 N N -0.249 118.493 118.700 0.070 0.000 2.104 44 N HA -0.212 4.540 4.740 0.020 0.000 0.190 44 N C 1.924 177.462 175.510 0.047 0.000 1.024 44 N CA 1.766 54.849 53.050 0.055 0.000 0.853 44 N CB -0.331 38.186 38.487 0.049 0.000 1.008 44 N HN 0.570 nan 8.380 nan 0.000 0.424 45 Q N 0.536 120.364 119.800 0.046 0.000 2.123 45 Q HA 0.041 4.394 4.340 0.020 0.000 0.199 45 Q C 1.937 177.921 176.000 -0.026 0.000 0.966 45 Q CA 1.719 57.536 55.803 0.023 0.000 0.845 45 Q CB -0.864 27.901 28.738 0.045 0.000 0.907 45 Q HN 0.334 nan 8.270 nan 0.000 0.439 46 G N 0.603 109.401 108.800 -0.004 0.000 2.491 46 G HA2 -0.282 3.690 3.960 0.020 0.000 0.218 46 G HA3 -0.282 3.690 3.960 0.020 0.000 0.218 46 G C 1.334 176.197 174.900 -0.062 0.000 1.180 46 G CA 1.318 46.391 45.100 -0.045 0.000 0.774 46 G HN 0.295 nan 8.290 nan 0.000 0.562 47 M N 0.632 120.254 119.600 0.037 0.000 2.089 47 M HA -0.086 4.406 4.480 0.020 0.000 0.257 47 M C 2.435 178.779 176.300 0.072 0.000 1.071 47 M CA 1.211 56.592 55.300 0.135 0.000 1.096 47 M CB -1.107 31.589 32.600 0.159 0.000 1.330 47 M HN 0.228 nan 8.290 nan 0.000 0.403 48 E N 0.262 120.467 120.200 0.010 0.000 2.110 48 E HA -0.146 4.216 4.350 0.020 0.000 0.193 48 E C 1.751 178.267 176.600 -0.139 0.000 0.988 48 E CA 0.985 57.377 56.400 -0.013 0.000 0.804 48 E CB -0.609 29.097 29.700 0.009 0.000 0.745 48 E HN 0.538 nan 8.360 nan 0.000 0.458 49 N N 0.996 119.490 118.700 -0.343 0.000 2.058 49 N HA -0.119 4.633 4.740 0.020 0.000 0.191 49 N C 1.884 177.055 175.510 -0.564 0.000 1.037 49 N CA 0.741 53.273 53.050 -0.863 0.000 0.848 49 N CB -0.384 37.176 38.487 -1.545 0.000 1.021 49 N HN 0.125 nan 8.380 nan 0.000 0.422 50 I N 1.049 121.366 120.570 -0.421 0.000 2.208 50 I HA -0.152 4.030 4.170 0.020 0.000 0.245 50 I C 2.377 178.160 176.117 -0.555 0.000 1.097 50 I CA 1.205 62.233 61.300 -0.454 0.000 1.363 50 I CB -1.832 35.807 38.000 -0.602 0.000 1.051 50 I HN 0.140 nan 8.210 nan 0.000 0.413 51 G N 0.813 109.318 108.800 -0.491 0.000 2.440 51 G HA2 -0.260 3.712 3.960 0.020 0.000 0.218 51 G HA3 -0.260 3.712 3.960 0.020 0.000 0.218 51 G C 1.825 176.673 174.900 -0.087 0.000 1.154 51 G CA 0.646 45.603 45.100 -0.238 0.000 0.767 51 G HN 0.362 nan 8.290 nan 0.000 0.552 52 K N -0.468 119.913 120.400 -0.032 0.000 2.097 52 K HA 0.052 4.384 4.320 0.020 0.000 0.205 52 K C 2.329 178.943 176.600 0.024 0.000 1.050 52 K CA 0.829 57.152 56.287 0.060 0.000 0.938 52 K CB -0.268 32.338 32.500 0.177 0.000 0.718 52 K HN 0.265 nan 8.250 nan 0.000 0.442 53 L N 1.350 122.611 121.223 0.063 0.000 2.046 53 L HA -0.120 4.232 4.340 0.020 0.000 0.208 53 L C 1.762 178.616 176.870 -0.027 0.000 1.077 53 L CA 1.585 56.416 54.840 -0.016 0.000 0.747 53 L CB -0.235 41.909 42.059 0.142 0.000 0.896 53 L HN 0.118 nan 8.230 nan 0.000 0.432 54 L N -0.955 120.228 121.223 -0.067 0.000 2.217 54 L HA -0.128 4.224 4.340 0.020 0.000 0.211 54 L C 2.177 179.083 176.870 0.059 0.000 1.107 54 L CA 0.678 55.513 54.840 -0.008 0.000 0.783 54 L CB -0.902 41.099 42.059 -0.097 0.000 0.919 54 L HN 0.242 nan 8.230 nan 0.000 0.442 55 D N 0.561 120.974 120.400 0.021 0.000 2.116 55 D HA -0.230 4.422 4.640 0.020 0.000 0.193 55 D C 2.115 178.421 176.300 0.011 0.000 0.998 55 D CA 1.256 55.274 54.000 0.030 0.000 0.836 55 D CB -0.236 40.581 40.800 0.028 0.000 0.951 55 D HN 0.117 nan 8.370 nan 0.000 0.449 56 L N -0.158 121.029 121.223 -0.059 0.000 2.051 56 L HA -0.239 4.113 4.340 0.020 0.000 0.214 56 L C 1.926 178.758 176.870 -0.062 0.000 1.076 56 L CA 1.734 56.479 54.840 -0.159 0.000 0.758 56 L CB -0.638 41.167 42.059 -0.423 0.000 0.890 56 L HN 0.119 nan 8.230 nan 0.000 0.433 57 Y N -1.036 119.332 120.300 0.113 0.000 2.511 57 Y HA 0.045 4.607 4.550 0.019 0.000 0.279 57 Y C 1.129 177.115 175.900 0.144 0.000 1.157 57 Y CA 0.380 58.610 58.100 0.217 0.000 1.300 57 Y CB -0.016 38.489 38.460 0.074 0.000 1.052 57 Y HN 0.196 nan 8.280 nan 0.000 0.529 58 D N 0.272 120.788 120.400 0.193 0.000 2.811 58 D HA -0.171 4.481 4.640 0.020 0.000 0.231 58 D C -0.023 176.361 176.300 0.141 0.000 1.157 58 D CA 0.750 54.831 54.000 0.134 0.000 0.716 58 D CB -0.731 40.135 40.800 0.109 0.000 1.077 58 D HN 0.306 nan 8.370 nan 0.000 0.428 59 A N 0.460 123.370 122.820 0.150 0.000 2.331 59 A HA 0.320 4.652 4.320 0.020 0.000 0.283 59 A C 0.770 178.407 177.584 0.088 0.000 1.142 59 A CA -0.350 51.752 52.037 0.107 0.000 0.812 59 A CB 0.672 19.707 19.000 0.060 0.000 1.074 59 A HN 0.029 nan 8.150 nan 0.000 0.497 60 D N 2.112 122.560 120.400 0.080 0.000 2.434 60 D HA 0.140 4.792 4.640 0.020 0.000 0.232 60 D C 0.148 176.500 176.300 0.087 0.000 1.166 60 D CA 0.301 54.349 54.000 0.081 0.000 0.830 60 D CB -0.087 40.752 40.800 0.064 0.000 0.960 60 D HN 0.539 nan 8.370 nan 0.000 0.497 61 I N 3.125 123.748 120.570 0.089 0.000 2.668 61 I HA -0.009 4.173 4.170 0.020 0.000 0.285 61 I C -1.828 174.394 176.117 0.175 0.000 1.168 61 I CA -1.142 60.222 61.300 0.107 0.000 1.424 61 I CB 0.159 38.198 38.000 0.065 0.000 1.377 61 I HN -0.230 nan 8.210 nan 0.000 0.560 62 P HA 0.243 nan 4.420 nan 0.000 0.279 62 P C -1.080 176.236 177.300 0.027 0.000 1.239 62 P CA -0.090 63.012 63.100 0.003 0.000 0.789 62 P CB 0.588 32.309 31.700 0.034 0.000 0.933 63 F N 0.283 119.916 119.950 -0.529 0.000 2.588 63 F HA 0.799 5.338 4.527 0.021 0.000 0.314 63 F C -1.303 174.075 175.800 -0.703 0.000 1.069 63 F CA -1.323 56.450 58.000 -0.377 0.000 0.931 63 F CB 1.479 40.401 39.000 -0.130 0.000 1.260 63 F HN 0.028 nan 8.300 nan 0.000 0.465 64 F N 0.597 120.606 119.950 0.098 0.000 2.578 64 F HA 0.557 5.096 4.527 0.020 0.000 0.311 64 F C -0.007 175.797 175.800 0.006 0.000 1.094 64 F CA -1.044 56.954 58.000 -0.003 0.000 0.923 64 F CB 2.176 41.181 39.000 0.009 0.000 1.230 64 F HN 0.430 nan 8.300 nan 0.000 0.450 65 R N 1.160 121.724 120.500 0.106 0.000 2.401 65 R HA 0.487 4.839 4.340 0.020 0.000 0.299 65 R C 0.466 176.687 176.300 -0.131 0.000 1.064 65 R CA -0.013 56.095 56.100 0.013 0.000 1.000 65 R CB 0.608 30.896 30.300 -0.019 0.000 0.973 65 R HN 0.937 nan 8.270 nan 0.000 0.438 66 G N 1.313 110.039 108.800 -0.124 0.000 2.890 66 G HA2 0.528 4.500 3.960 0.020 0.000 0.189 66 G HA3 0.528 4.500 3.960 0.020 0.000 0.189 66 G C -0.940 173.869 174.900 -0.151 0.000 1.342 66 G CA -0.549 44.384 45.100 -0.278 0.000 1.026 66 G HN 0.687 nan 8.290 nan 0.000 0.579 67 A N -0.832 122.067 122.820 0.133 0.000 2.477 67 A HA 0.426 4.758 4.320 0.020 0.000 0.246 67 A C 0.724 178.474 177.584 0.277 0.000 1.078 67 A CA 0.148 52.347 52.037 0.271 0.000 0.770 67 A CB 0.293 19.509 19.000 0.360 0.000 1.011 67 A HN 0.657 nan 8.150 nan 0.000 0.494 68 E N 0.874 121.141 120.200 0.110 0.000 2.474 68 E HA 0.247 4.610 4.350 0.020 0.000 0.194 68 E C 0.837 177.244 176.600 -0.322 0.000 1.041 68 E CA 0.561 56.979 56.400 0.029 0.000 0.874 68 E CB 0.438 30.142 29.700 0.006 0.000 0.914 68 E HN 0.852 nan 8.360 nan 0.000 0.498 69 G N 0.780 109.223 108.800 -0.595 0.000 2.645 69 G HA2 0.352 4.324 3.960 0.020 0.000 0.292 69 G HA3 0.352 4.324 3.960 0.020 0.000 0.292 69 G C -3.019 171.391 174.900 -0.817 0.000 1.415 69 G CA -1.254 43.111 45.100 -1.225 0.000 0.785 69 G HN -0.249 nan 8.290 nan 0.000 0.483 70 P HA 0.127 nan 4.420 nan 0.000 0.269 70 P C 1.191 178.500 177.300 0.015 0.000 1.217 70 P CA -0.579 62.517 63.100 -0.007 0.000 0.783 70 P CB 0.858 32.541 31.700 -0.028 0.000 0.898 71 L N 2.841 124.125 121.223 0.101 0.000 2.051 71 L HA -0.132 4.221 4.340 0.020 0.000 0.214 71 L C 0.311 177.191 176.870 0.018 0.000 1.076 71 L CA 2.157 57.033 54.840 0.060 0.000 0.758 71 L CB -0.181 41.917 42.059 0.065 0.000 0.890 71 L HN 0.128 nan 8.230 nan 0.000 0.433 72 V N -0.183 119.737 119.914 0.010 0.000 2.488 72 V HA 0.744 4.876 4.120 0.020 0.000 0.293 72 V C 0.191 176.271 176.094 -0.023 0.000 1.027 72 V CA -0.505 61.793 62.300 -0.003 0.000 0.862 72 V CB 0.450 32.283 31.823 0.016 0.000 1.008 72 V HN 0.582 nan 8.190 nan 0.000 0.428 73 G N 4.035 112.810 108.800 -0.042 0.000 2.795 73 G HA2 -0.146 3.826 3.960 0.020 0.000 0.664 73 G HA3 -0.146 3.826 3.960 0.020 0.000 0.664 73 G C -0.445 174.391 174.900 -0.105 0.000 1.381 73 G CA -0.430 44.637 45.100 -0.055 0.000 0.853 73 G HN 0.809 nan 8.290 nan 0.000 0.545 74 E N 0.345 120.485 120.200 -0.100 0.000 2.404 74 E HA 0.278 4.640 4.350 0.020 0.000 0.261 74 E C 1.425 177.927 176.600 -0.164 0.000 1.074 74 E CA -0.058 56.258 56.400 -0.141 0.000 0.917 74 E CB 0.315 29.959 29.700 -0.093 0.000 0.965 74 E HN 0.657 nan 8.360 nan 0.000 0.433 75 R N 1.915 122.268 120.500 -0.245 0.000 2.640 75 R HA -0.019 4.333 4.340 0.020 0.000 0.270 75 R C -0.057 176.183 176.300 -0.100 0.000 1.024 75 R CA 0.402 56.379 56.100 -0.207 0.000 1.085 75 R CB 0.303 30.458 30.300 -0.241 0.000 0.963 75 R HN 0.567 nan 8.270 nan 0.000 0.426 76 E N 0.970 121.103 120.200 -0.112 0.000 2.538 76 E HA 0.029 4.391 4.350 0.020 0.000 0.207 76 E C -0.227 176.248 176.600 -0.209 0.000 1.002 76 E CA 0.079 56.402 56.400 -0.128 0.000 0.952 76 E CB 1.054 30.693 29.700 -0.101 0.000 1.031 76 E HN 0.832 nan 8.360 nan 0.000 0.476 77 T N -2.136 112.321 114.554 -0.162 0.000 2.949 77 T HA 0.584 4.946 4.350 0.020 0.000 0.287 77 T C 0.021 174.805 174.700 0.140 0.000 1.034 77 T CA -0.739 61.331 62.100 -0.049 0.000 1.018 77 T CB 2.157 70.954 68.868 -0.120 0.000 1.135 77 T HN -0.194 nan 8.240 nan 0.000 0.532 78 V N 1.406 121.460 119.914 0.232 0.000 2.667 78 V HA 0.359 4.491 4.120 0.020 0.000 0.308 78 V C 0.139 176.425 176.094 0.319 0.000 1.048 78 V CA -1.009 61.425 62.300 0.223 0.000 0.928 78 V CB 1.869 33.786 31.823 0.156 0.000 1.004 78 V HN 0.935 nan 8.190 nan 0.000 0.444 79 Q N 2.005 121.957 119.800 0.253 0.000 2.289 79 Q HA -0.052 4.301 4.340 0.020 0.000 0.273 79 Q C 0.273 176.373 176.000 0.166 0.000 1.029 79 Q CA 0.060 55.996 55.803 0.221 0.000 0.896 79 Q CB 1.001 29.850 28.738 0.185 0.000 1.182 79 Q HN 0.832 nan 8.270 nan 0.000 0.385 80 W N 3.661 124.881 121.300 -0.134 0.000 2.354 80 W HA -0.105 4.567 4.660 0.019 0.000 0.315 80 W C 1.321 177.758 176.519 -0.137 0.000 1.206 80 W CA 2.088 59.325 57.345 -0.181 0.000 1.290 80 W CB -0.359 28.921 29.460 -0.300 0.000 1.152 80 W HN 0.920 nan 8.180 nan 0.000 0.489 81 G N -0.937 107.791 108.800 -0.120 0.000 2.162 81 G HA2 -0.296 3.676 3.960 0.020 0.000 0.260 81 G HA3 -0.296 3.676 3.960 0.020 0.000 0.260 81 G C 1.206 175.743 174.900 -0.604 0.000 0.976 81 G CA 0.619 45.553 45.100 -0.275 0.000 0.655 81 G HN 0.859 nan 8.290 nan 0.000 0.533 82 G N -0.155 107.881 108.800 -1.273 0.000 2.422 82 G HA2 0.070 4.043 3.960 0.020 0.000 0.218 82 G HA3 0.070 4.043 3.960 0.020 0.000 0.218 82 G C 1.296 175.789 174.900 -0.679 0.000 1.146 82 G CA 1.256 45.371 45.100 -1.641 0.000 0.769 82 G HN 0.518 nan 8.290 nan 0.000 0.547 83 F N 1.231 121.023 119.950 -0.263 0.000 2.797 83 F HA 0.380 4.918 4.527 0.019 0.000 0.302 83 F C 1.588 177.382 175.800 -0.011 0.000 1.130 83 F CA 0.693 58.638 58.000 -0.092 0.000 1.387 83 F CB 0.422 39.407 39.000 -0.026 0.000 1.107 83 F HN 0.414 nan 8.300 nan 0.000 0.577 84 G N -0.248 108.646 108.800 0.157 0.000 2.462 84 G HA2 -0.173 3.799 3.960 0.020 0.000 0.685 84 G HA3 -0.173 3.799 3.960 0.020 0.000 0.685 84 G C 0.641 175.615 174.900 0.123 0.000 1.295 84 G CA -0.352 44.840 45.100 0.153 0.000 0.941 84 G HN 0.189 nan 8.290 nan 0.000 0.554 85 S N -0.904 114.855 115.700 0.100 0.000 2.419 85 S HA -0.101 4.381 4.470 0.020 0.000 0.233 85 S C 1.461 176.123 174.600 0.103 0.000 1.016 85 S CA 2.289 60.539 58.200 0.083 0.000 0.974 85 S CB -0.138 63.101 63.200 0.064 0.000 0.786 85 S HN 1.382 nan 8.310 nan 0.000 0.492 86 D N -0.130 120.349 120.400 0.131 0.000 2.395 86 D HA 0.258 4.911 4.640 0.020 0.000 0.213 86 D C 1.284 177.707 176.300 0.204 0.000 1.110 86 D CA 0.319 54.408 54.000 0.148 0.000 0.835 86 D CB -0.672 40.217 40.800 0.148 0.000 0.965 86 D HN 0.504 nan 8.370 nan 0.000 0.505 87 G N 0.117 109.057 108.800 0.232 0.000 2.233 87 G HA2 -0.336 3.637 3.960 0.020 0.000 0.270 87 G HA3 -0.336 3.637 3.960 0.020 0.000 0.270 87 G C 0.153 175.294 174.900 0.402 0.000 1.011 87 G CA 0.616 45.899 45.100 0.305 0.000 0.762 87 G HN 0.405 nan 8.290 nan 0.000 0.511 88 F N -0.560 119.467 119.950 0.128 0.000 2.944 88 F HA 0.454 4.994 4.527 0.022 0.000 0.332 88 F C 1.453 177.349 175.800 0.161 0.000 1.215 88 F CA 0.369 58.446 58.000 0.127 0.000 1.079 88 F CB 0.753 39.854 39.000 0.168 0.000 1.272 88 F HN 0.831 nan 8.300 nan 0.000 0.509 89 G N -0.075 108.835 108.800 0.183 0.000 2.195 89 G HA2 -0.241 3.732 3.960 0.020 0.000 0.224 89 G HA3 -0.241 3.732 3.960 0.020 0.000 0.224 89 G C 0.057 174.945 174.900 -0.020 0.000 0.990 89 G CA -0.136 44.995 45.100 0.053 0.000 0.639 89 G HN 0.217 nan 8.290 nan 0.000 0.514 90 D N -0.769 119.650 120.400 0.031 0.000 2.720 90 D HA -0.195 4.458 4.640 0.020 0.000 0.229 90 D C 1.296 177.519 176.300 -0.128 0.000 1.198 90 D CA 1.428 55.417 54.000 -0.017 0.000 0.639 90 D CB -1.339 39.457 40.800 -0.006 0.000 1.003 90 D HN 1.358 nan 8.370 nan 0.000 0.411 91 A N -0.328 122.325 122.820 -0.279 0.000 2.267 91 A HA 0.483 4.815 4.320 0.020 0.000 0.213 91 A C 1.929 179.213 177.584 -0.500 0.000 1.192 91 A CA 1.023 52.747 52.037 -0.521 0.000 0.851 91 A CB 0.353 18.728 19.000 -1.043 0.000 0.881 91 A HN 0.998 nan 8.150 nan 0.000 0.494 92 G N -0.625 107.990 108.800 -0.307 0.000 2.176 92 G HA2 -0.272 3.700 3.960 0.020 0.000 0.252 92 G HA3 -0.272 3.700 3.960 0.020 0.000 0.252 92 G C 0.023 174.878 174.900 -0.075 0.000 1.024 92 G CA 0.017 45.033 45.100 -0.140 0.000 0.755 92 G HN 0.396 nan 8.290 nan 0.000 0.507 93 F N 0.448 120.459 119.950 0.101 0.000 2.629 93 F HA 0.286 4.824 4.527 0.019 0.000 0.369 93 F C -0.906 174.964 175.800 0.116 0.000 1.125 93 F CA -1.267 56.816 58.000 0.139 0.000 1.330 93 F CB 0.241 39.376 39.000 0.225 0.000 1.071 93 F HN -0.007 nan 8.300 nan 0.000 0.595 94 P HA 0.118 nan 4.420 nan 0.000 0.268 94 P C -2.473 174.940 177.300 0.188 0.000 1.204 94 P CA -0.929 62.286 63.100 0.192 0.000 0.768 94 P CB 0.057 31.846 31.700 0.149 0.000 0.842 95 P HA 0.033 nan 4.420 nan 0.000 0.267 95 P C -0.137 177.227 177.300 0.107 0.000 1.200 95 P CA 0.146 63.320 63.100 0.122 0.000 0.772 95 P CB 0.445 32.200 31.700 0.092 0.000 0.855 96 S N 1.402 117.163 115.700 0.102 0.000 2.508 96 S HA 0.102 4.584 4.470 0.020 0.000 0.284 96 S C 0.907 175.562 174.600 0.091 0.000 1.192 96 S CA -0.521 57.736 58.200 0.096 0.000 1.070 96 S CB 0.263 63.522 63.200 0.099 0.000 1.004 96 S HN 0.262 nan 8.310 nan 0.000 0.493 97 Q N 3.365 123.213 119.800 0.080 0.000 2.451 97 Q HA 0.107 4.459 4.340 0.020 0.000 0.206 97 Q C 1.598 177.640 176.000 0.070 0.000 0.947 97 Q CA 0.413 56.255 55.803 0.064 0.000 0.937 97 Q CB 0.007 28.775 28.738 0.050 0.000 1.025 97 Q HN 0.673 nan 8.270 nan 0.000 0.511 98 R N 0.006 120.575 120.500 0.116 0.000 2.115 98 R HA -0.052 4.300 4.340 0.020 0.000 0.230 98 R C 2.289 178.653 176.300 0.106 0.000 1.111 98 R CA 0.748 56.941 56.100 0.154 0.000 0.976 98 R CB -0.156 30.316 30.300 0.285 0.000 0.870 98 R HN 0.023 nan 8.270 nan 0.000 0.445 99 V N 1.066 121.074 119.914 0.156 0.000 2.255 99 V HA -0.296 3.836 4.120 0.020 0.000 0.247 99 V C 2.420 178.455 176.094 -0.099 0.000 1.051 99 V CA 2.155 64.486 62.300 0.052 0.000 1.018 99 V CB -0.773 31.121 31.823 0.119 0.000 0.641 99 V HN 0.418 nan 8.190 nan 0.000 0.445 100 A N -0.559 122.236 122.820 -0.041 0.000 2.019 100 A HA -0.110 4.222 4.320 0.020 0.000 0.219 100 A C 2.141 179.674 177.584 -0.084 0.000 1.164 100 A CA 1.541 53.546 52.037 -0.053 0.000 0.644 100 A CB -0.542 18.448 19.000 -0.018 0.000 0.805 100 A HN 0.557 nan 8.150 nan 0.000 0.449 101 L N -0.511 120.653 121.223 -0.098 0.000 2.376 101 L HA -0.051 4.301 4.340 0.020 0.000 0.219 101 L C 0.626 177.386 176.870 -0.183 0.000 1.133 101 L CA 0.049 54.826 54.840 -0.106 0.000 0.816 101 L CB -0.392 41.623 42.059 -0.074 0.000 0.933 101 L HN 0.359 nan 8.230 nan 0.000 0.449 102 Q N 0.739 120.350 119.800 -0.316 0.000 2.373 102 Q HA 0.219 4.572 4.340 0.020 0.000 0.255 102 Q C -1.957 173.862 176.000 -0.300 0.000 0.980 102 Q CA -1.772 53.744 55.803 -0.477 0.000 0.882 102 Q CB -0.144 28.075 28.738 -0.867 0.000 1.249 102 Q HN -0.011 nan 8.270 nan 0.000 0.438 103 P HA 0.022 nan 4.420 nan 0.000 0.268 103 P C 0.437 177.740 177.300 0.005 0.000 1.208 103 P CA -0.159 62.915 63.100 -0.043 0.000 0.777 103 P CB 0.691 32.472 31.700 0.135 0.000 0.875 104 K N 1.027 121.455 120.400 0.047 0.000 2.228 104 K HA -0.026 4.307 4.320 0.020 0.000 0.202 104 K C 0.729 177.401 176.600 0.118 0.000 1.051 104 K CA 0.410 56.731 56.287 0.057 0.000 0.960 104 K CB -0.223 32.301 32.500 0.039 0.000 0.743 104 K HN 0.410 nan 8.250 nan 0.000 0.458 105 R N 2.386 122.984 120.500 0.164 0.000 2.560 105 R HA -0.148 4.204 4.340 0.020 0.000 0.296 105 R C 0.251 176.672 176.300 0.200 0.000 0.873 105 R CA 0.328 56.529 56.100 0.168 0.000 1.140 105 R CB -0.117 30.264 30.300 0.135 0.000 0.875 105 R HN 0.209 nan 8.270 nan 0.000 0.419 106 H N 3.141 122.257 119.070 0.077 0.000 3.038 106 H HA -0.105 4.464 4.556 0.020 0.000 0.338 106 H C 0.903 176.260 175.328 0.049 0.000 1.041 106 H CA 0.922 57.015 56.048 0.076 0.000 1.394 106 H CB 1.021 30.813 29.762 0.050 0.000 1.357 106 H HN 0.778 nan 8.280 nan 0.000 0.600 107 A N 5.297 128.155 122.820 0.064 0.000 1.917 107 A HA -0.225 4.107 4.320 0.020 0.000 0.219 107 A C 2.544 180.233 177.584 0.175 0.000 1.182 107 A CA 2.070 54.177 52.037 0.116 0.000 0.633 107 A CB -0.984 18.075 19.000 0.098 0.000 0.819 107 A HN 0.843 nan 8.150 nan 0.000 0.448 108 A N -0.365 122.714 122.820 0.431 0.000 1.908 108 A HA -0.071 4.261 4.320 0.020 0.000 0.218 108 A C 2.124 179.754 177.584 0.078 0.000 1.181 108 A CA 1.592 53.752 52.037 0.207 0.000 0.627 108 A CB -0.570 18.485 19.000 0.092 0.000 0.818 108 A HN 0.504 nan 8.150 nan 0.000 0.445 109 L N -1.082 120.177 121.223 0.061 0.000 2.313 109 L HA -0.097 4.256 4.340 0.020 0.000 0.214 109 L C 2.511 179.322 176.870 -0.098 0.000 1.119 109 L CA 1.338 56.168 54.840 -0.017 0.000 0.809 109 L CB -0.361 41.698 42.059 -0.000 0.000 0.933 109 L HN 0.480 nan 8.230 nan 0.000 0.449 110 E N 1.305 121.395 120.200 -0.183 0.000 2.072 110 E HA -0.159 4.203 4.350 0.020 0.000 0.190 110 E C 2.098 178.540 176.600 -0.263 0.000 0.982 110 E CA 1.145 57.308 56.400 -0.395 0.000 0.803 110 E CB -0.149 28.993 29.700 -0.930 0.000 0.755 110 E HN 0.364 nan 8.360 nan 0.000 0.453 111 I N 0.535 121.015 120.570 -0.149 0.000 2.151 111 I HA -0.325 3.857 4.170 0.020 0.000 0.243 111 I C 2.267 178.276 176.117 -0.180 0.000 1.080 111 I CA 1.207 62.442 61.300 -0.108 0.000 1.339 111 I CB -0.333 37.676 38.000 0.014 0.000 1.039 111 I HN 0.192 nan 8.210 nan 0.000 0.409 112 L N 0.324 121.463 121.223 -0.140 0.000 2.093 112 L HA -0.203 4.150 4.340 0.020 0.000 0.208 112 L C 2.609 179.384 176.870 -0.159 0.000 1.085 112 L CA 1.279 56.025 54.840 -0.157 0.000 0.755 112 L CB -0.635 41.379 42.059 -0.076 0.000 0.904 112 L HN 0.274 nan 8.230 nan 0.000 0.435 113 K N 1.172 121.485 120.400 -0.144 0.000 2.025 113 K HA -0.154 4.178 4.320 0.020 0.000 0.207 113 K C 2.140 178.659 176.600 -0.135 0.000 1.049 113 K CA 1.274 57.484 56.287 -0.127 0.000 0.933 113 K CB -0.073 32.353 32.500 -0.123 0.000 0.714 113 K HN 0.129 nan 8.250 nan 0.000 0.438 114 I N 1.548 122.030 120.570 -0.148 0.000 2.163 114 I HA -0.327 3.855 4.170 0.020 0.000 0.243 114 I C 2.232 178.222 176.117 -0.212 0.000 1.085 114 I CA 1.265 62.489 61.300 -0.128 0.000 1.347 114 I CB -0.189 37.762 38.000 -0.080 0.000 1.044 114 I HN 0.199 nan 8.210 nan 0.000 0.408 115 L N 0.018 121.082 121.223 -0.265 0.000 2.083 115 L HA -0.226 4.126 4.340 0.020 0.000 0.209 115 L C 2.573 179.273 176.870 -0.283 0.000 1.083 115 L CA 1.283 55.916 54.840 -0.344 0.000 0.752 115 L CB -0.572 41.226 42.059 -0.435 0.000 0.899 115 L HN 0.262 nan 8.230 nan 0.000 0.433 116 E N 0.850 120.925 120.200 -0.209 0.000 2.072 116 E HA -0.217 4.145 4.350 0.020 0.000 0.191 116 E C 1.900 178.416 176.600 -0.140 0.000 0.985 116 E CA 1.445 57.753 56.400 -0.153 0.000 0.801 116 E CB 0.047 29.679 29.700 -0.114 0.000 0.750 116 E HN 0.435 nan 8.360 nan 0.000 0.452 117 E N 0.014 120.131 120.200 -0.138 0.000 2.371 117 E HA 0.160 4.523 4.350 0.020 0.000 0.194 117 E C 0.200 176.720 176.600 -0.133 0.000 1.012 117 E CA 0.246 56.584 56.400 -0.102 0.000 0.860 117 E CB 0.111 29.776 29.700 -0.060 0.000 0.811 117 E HN 0.286 nan 8.360 nan 0.000 0.502 118 A N 1.926 124.574 122.820 -0.287 0.000 2.565 118 A HA -0.071 4.261 4.320 0.020 0.000 0.237 118 A C -0.057 177.362 177.584 -0.276 0.000 1.053 118 A CA 0.497 52.200 52.037 -0.557 0.000 0.755 118 A CB 0.055 18.352 19.000 -1.171 0.000 0.980 118 A HN 0.128 nan 8.150 nan 0.000 0.506 119 E N 2.782 122.959 120.200 -0.038 0.000 3.167 119 E HA 0.231 4.593 4.350 0.020 0.000 0.212 119 E C -2.516 174.206 176.600 0.203 0.000 1.143 119 E CA -1.593 54.849 56.400 0.072 0.000 1.002 119 E CB 0.802 30.549 29.700 0.078 0.000 1.315 119 E HN 0.591 nan 8.360 nan 0.000 0.422 120 P HA 0.036 nan 4.420 nan 0.000 0.271 120 P C -0.310 177.065 177.300 0.124 0.000 1.218 120 P CA 0.008 63.248 63.100 0.233 0.000 0.780 120 P CB 1.406 33.211 31.700 0.175 0.000 0.901 121 S N 0.052 115.816 115.700 0.107 0.000 2.819 121 S HA 0.314 4.796 4.470 0.020 0.000 0.299 121 S C 0.605 175.239 174.600 0.056 0.000 1.192 121 S CA -0.669 57.571 58.200 0.066 0.000 0.847 121 S CB 0.626 63.857 63.200 0.052 0.000 1.224 121 S HN 0.273 nan 8.310 nan 0.000 0.537 122 D N 1.027 121.452 120.400 0.041 0.000 2.149 122 D HA -0.087 4.565 4.640 0.020 0.000 0.198 122 D C 0.633 176.954 176.300 0.034 0.000 0.990 122 D CA 1.497 55.518 54.000 0.035 0.000 0.839 122 D CB -0.324 40.492 40.800 0.027 0.000 0.948 122 D HN 0.543 nan 8.370 nan 0.000 0.460 123 D N -0.281 120.139 120.400 0.033 0.000 2.350 123 D HA 0.051 4.703 4.640 0.020 0.000 0.213 123 D C 0.019 176.338 176.300 0.032 0.000 1.031 123 D CA 0.209 54.228 54.000 0.031 0.000 0.861 123 D CB 1.202 42.018 40.800 0.026 0.000 0.926 123 D HN 0.017 nan 8.370 nan 0.000 0.520 124 V N 0.966 120.898 119.914 0.030 0.000 2.623 124 V HA 0.368 4.500 4.120 0.020 0.000 0.304 124 V C -0.625 175.479 176.094 0.018 0.000 1.054 124 V CA -0.867 61.429 62.300 -0.007 0.000 0.882 124 V CB 2.945 34.748 31.823 -0.033 0.000 1.002 124 V HN -0.258 nan 8.190 nan 0.000 0.424 125 V N 5.903 125.794 119.914 -0.038 0.000 2.709 125 V HA 0.643 4.776 4.120 0.020 0.000 0.308 125 V C -1.566 174.500 176.094 -0.047 0.000 1.062 125 V CA -0.425 61.901 62.300 0.043 0.000 0.901 125 V CB 2.115 33.970 31.823 0.053 0.000 1.003 125 V HN 0.746 nan 8.190 nan 0.000 0.425 126 Y N 4.563 124.886 120.300 0.038 0.000 2.342 126 Y HA 0.680 5.243 4.550 0.021 0.000 0.334 126 Y C 0.463 176.387 175.900 0.040 0.000 1.067 126 Y CA -0.330 57.791 58.100 0.034 0.000 1.128 126 Y CB 1.582 40.052 38.460 0.016 0.000 1.200 126 Y HN 0.537 nan 8.280 nan 0.000 0.464 127 Q N 2.774 122.669 119.800 0.158 0.000 2.389 127 Q HA 0.545 4.898 4.340 0.020 0.000 0.277 127 Q C -1.595 174.465 176.000 0.101 0.000 1.082 127 Q CA -1.032 54.835 55.803 0.106 0.000 0.810 127 Q CB 3.431 32.196 28.738 0.045 0.000 1.374 127 Q HN 0.623 nan 8.270 nan 0.000 0.422 128 L N 2.392 123.671 121.223 0.094 0.000 2.305 128 L HA 0.610 4.962 4.340 0.020 0.000 0.284 128 L C -1.406 175.489 176.870 0.042 0.000 1.013 128 L CA -0.888 54.009 54.840 0.094 0.000 0.819 128 L CB 1.305 43.461 42.059 0.161 0.000 1.227 128 L HN 0.412 nan 8.230 nan 0.000 0.417 129 V N 4.459 124.394 119.914 0.034 0.000 2.409 129 V HA 0.630 4.762 4.120 0.020 0.000 0.291 129 V C 0.163 176.269 176.094 0.020 0.000 1.020 129 V CA -0.549 61.756 62.300 0.009 0.000 0.848 129 V CB 1.430 33.255 31.823 0.004 0.000 0.990 129 V HN 0.841 nan 8.190 nan 0.000 0.430 130 A N 5.369 128.193 122.820 0.006 0.000 2.271 130 A HA 0.802 5.134 4.320 0.020 0.000 0.317 130 A C 0.015 177.600 177.584 0.002 0.000 1.245 130 A CA -0.393 51.651 52.037 0.012 0.000 0.857 130 A CB 0.647 19.650 19.000 0.005 0.000 1.175 130 A HN 0.888 nan 8.150 nan 0.000 0.512 131 L N 2.681 123.911 121.223 0.011 0.000 2.910 131 L HA 0.402 4.754 4.340 0.020 0.000 0.252 131 L C 0.957 177.834 176.870 0.011 0.000 1.195 131 L CA 0.221 55.072 54.840 0.017 0.000 1.003 131 L CB 0.176 42.254 42.059 0.032 0.000 1.328 131 L HN 0.798 nan 8.230 nan 0.000 0.540 132 G N -0.738 108.048 108.800 -0.023 0.000 2.911 132 G HA2 0.494 4.467 3.960 0.020 0.000 0.299 132 G HA3 0.494 4.467 3.960 0.020 0.000 0.299 132 G C -3.029 171.779 174.900 -0.154 0.000 1.283 132 G CA -1.087 43.968 45.100 -0.074 0.000 0.805 132 G HN -0.288 nan 8.290 nan 0.000 0.548 133 P HA 0.197 nan 4.420 nan 0.000 0.267 133 P C 0.570 177.765 177.300 -0.175 0.000 1.200 133 P CA -0.040 62.845 63.100 -0.358 0.000 0.772 133 P CB 0.615 31.853 31.700 -0.770 0.000 0.855 134 L N 1.396 122.569 121.223 -0.082 0.000 2.675 134 L HA -0.043 4.310 4.340 0.020 0.000 0.239 134 L C 1.719 178.617 176.870 0.046 0.000 1.151 134 L CA 0.493 55.327 54.840 -0.010 0.000 0.905 134 L CB -1.152 40.904 42.059 -0.005 0.000 1.057 134 L HN 0.437 nan 8.230 nan 0.000 0.435 135 T N -0.576 114.030 114.554 0.087 0.000 2.635 135 T HA -0.196 4.166 4.350 0.020 0.000 0.267 135 T C 1.714 176.508 174.700 0.157 0.000 1.040 135 T CA 1.751 63.953 62.100 0.171 0.000 1.156 135 T CB -0.209 68.862 68.868 0.339 0.000 0.863 135 T HN 0.387 nan 8.240 nan 0.000 0.430 136 N N 0.993 119.795 118.700 0.170 0.000 2.104 136 N HA -0.073 4.679 4.740 0.020 0.000 0.190 136 N C 2.060 177.660 175.510 0.150 0.000 1.024 136 N CA 0.903 54.069 53.050 0.193 0.000 0.853 136 N CB -0.883 37.718 38.487 0.190 0.000 1.008 136 N HN 0.262 nan 8.380 nan 0.000 0.424 137 V N 1.651 121.639 119.914 0.124 0.000 2.295 137 V HA -0.200 3.932 4.120 0.020 0.000 0.246 137 V C 2.505 178.607 176.094 0.013 0.000 1.049 137 V CA 1.846 64.214 62.300 0.115 0.000 1.024 137 V CB -1.136 30.755 31.823 0.113 0.000 0.648 137 V HN 0.297 nan 8.190 nan 0.000 0.447 138 A N -0.288 122.539 122.820 0.012 0.000 1.908 138 A HA -0.192 4.140 4.320 0.020 0.000 0.218 138 A C 2.175 179.741 177.584 -0.029 0.000 1.181 138 A CA 1.996 54.017 52.037 -0.026 0.000 0.627 138 A CB -0.586 18.423 19.000 0.014 0.000 0.818 138 A HN 0.409 nan 8.150 nan 0.000 0.445 139 L N -0.400 120.835 121.223 0.020 0.000 2.027 139 L HA -0.054 4.298 4.340 0.020 0.000 0.206 139 L C 2.858 179.733 176.870 0.009 0.000 1.074 139 L CA 1.992 56.837 54.840 0.009 0.000 0.745 139 L CB -1.085 40.987 42.059 0.021 0.000 0.898 139 L HN 0.384 nan 8.230 nan 0.000 0.433 140 A N -0.781 122.079 122.820 0.066 0.000 1.883 140 A HA -0.215 4.117 4.320 0.020 0.000 0.217 140 A C 2.320 179.975 177.584 0.119 0.000 1.186 140 A CA 1.974 54.105 52.037 0.156 0.000 0.624 140 A CB -0.910 18.292 19.000 0.338 0.000 0.822 140 A HN 0.434 nan 8.150 nan 0.000 0.444 141 L N -0.710 120.403 121.223 -0.183 0.000 2.013 141 L HA -0.249 4.103 4.340 0.020 0.000 0.212 141 L C 2.818 179.578 176.870 -0.184 0.000 1.073 141 L CA 1.539 56.092 54.840 -0.480 0.000 0.753 141 L CB -0.422 41.227 42.059 -0.683 0.000 0.890 141 L HN 0.330 nan 8.230 nan 0.000 0.432 142 R N -0.236 120.207 120.500 -0.096 0.000 2.148 142 R HA -0.050 4.302 4.340 0.020 0.000 0.227 142 R C 2.139 178.428 176.300 -0.019 0.000 1.103 142 R CA 0.997 57.070 56.100 -0.044 0.000 0.983 142 R CB -0.624 29.659 30.300 -0.029 0.000 0.874 142 R HN 0.417 nan 8.270 nan 0.000 0.451 143 L N 0.272 121.492 121.223 -0.005 0.000 2.131 143 L HA -0.015 4.337 4.340 0.020 0.000 0.206 143 L C 0.761 177.643 176.870 0.020 0.000 1.087 143 L CA 0.838 55.681 54.840 0.005 0.000 0.767 143 L CB -0.013 42.049 42.059 0.004 0.000 0.917 143 L HN 0.116 nan 8.230 nan 0.000 0.441 144 N N -1.189 117.545 118.700 0.056 0.000 2.824 144 N HA 0.105 4.857 4.740 0.020 0.000 0.224 144 N C -2.154 173.437 175.510 0.135 0.000 1.418 144 N CA -0.926 52.164 53.050 0.067 0.000 0.743 144 N CB 1.015 39.529 38.487 0.044 0.000 1.395 144 N HN -0.169 nan 8.380 nan 0.000 0.548 145 P HA -0.061 nan 4.420 nan 0.000 0.217 145 P C 0.641 178.050 177.300 0.182 0.000 1.150 145 P CA 0.981 64.138 63.100 0.094 0.000 0.832 145 P CB 0.653 32.405 31.700 0.087 0.000 0.787 146 D N 0.149 120.611 120.400 0.103 0.000 2.158 146 D HA -0.121 4.531 4.640 0.020 0.000 0.197 146 D C 2.095 178.426 176.300 0.051 0.000 0.995 146 D CA 0.894 54.930 54.000 0.060 0.000 0.846 146 D CB -0.815 39.994 40.800 0.014 0.000 0.941 146 D HN 0.209 nan 8.370 nan 0.000 0.456 147 L N -0.482 120.757 121.223 0.028 0.000 2.265 147 L HA -0.126 4.226 4.340 0.020 0.000 0.215 147 L C 1.888 178.657 176.870 -0.168 0.000 1.117 147 L CA 0.422 55.202 54.840 -0.101 0.000 0.782 147 L CB -0.306 41.636 42.059 -0.196 0.000 0.914 147 L HN -0.028 nan 8.230 nan 0.000 0.441 148 F N -0.433 119.443 119.950 -0.124 0.000 2.604 148 F HA -0.138 4.401 4.527 0.020 0.000 0.298 148 F C 2.686 178.475 175.800 -0.019 0.000 1.131 148 F CA 1.048 58.963 58.000 -0.142 0.000 1.457 148 F CB -0.467 38.242 39.000 -0.485 0.000 1.095 148 F HN 0.145 nan 8.300 nan 0.000 0.574 149 S N -0.542 115.230 115.700 0.120 0.000 2.522 149 S HA -0.087 4.395 4.470 0.020 0.000 0.227 149 S C 1.745 176.398 174.600 0.090 0.000 0.986 149 S CA 0.381 58.657 58.200 0.126 0.000 0.929 149 S CB -0.364 62.881 63.200 0.075 0.000 0.769 149 S HN 0.344 nan 8.310 nan 0.000 0.529 150 K N 0.546 120.956 120.400 0.017 0.000 2.439 150 K HA 0.185 4.517 4.320 0.020 0.000 0.197 150 K C 0.150 176.769 176.600 0.031 0.000 1.041 150 K CA 0.255 56.524 56.287 -0.030 0.000 0.970 150 K CB -0.262 32.144 32.500 -0.158 0.000 0.773 150 K HN 0.461 nan 8.250 nan 0.000 0.479 151 L N 0.827 122.118 121.223 0.113 0.000 2.326 151 L HA 0.204 4.556 4.340 0.020 0.000 0.278 151 L C 0.931 177.924 176.870 0.205 0.000 1.092 151 L CA 0.019 54.975 54.840 0.194 0.000 0.810 151 L CB 0.972 43.199 42.059 0.280 0.000 1.153 151 L HN 0.318 nan 8.230 nan 0.000 0.439 152 G N 2.656 111.561 108.800 0.174 0.000 2.681 152 G HA2 -0.159 3.813 3.960 0.020 0.000 0.220 152 G HA3 -0.159 3.813 3.960 0.020 0.000 0.220 152 G C -0.419 174.551 174.900 0.117 0.000 1.353 152 G CA -0.341 44.839 45.100 0.133 0.000 0.872 152 G HN 0.651 nan 8.290 nan 0.000 0.557 153 T N -0.272 114.337 114.554 0.092 0.000 2.742 153 T HA 0.551 4.913 4.350 0.020 0.000 0.282 153 T C 1.098 175.842 174.700 0.072 0.000 1.025 153 T CA 0.558 62.704 62.100 0.076 0.000 1.020 153 T CB 1.352 70.255 68.868 0.058 0.000 1.317 153 T HN 0.919 nan 8.240 nan 0.000 0.538 154 D N -0.177 120.258 120.400 0.060 0.000 2.310 154 D HA -0.043 4.609 4.640 0.020 0.000 0.212 154 D C 1.312 177.638 176.300 0.044 0.000 0.965 154 D CA 1.209 55.241 54.000 0.054 0.000 0.879 154 D CB -0.289 40.538 40.800 0.044 0.000 0.921 154 D HN 0.401 nan 8.370 nan 0.000 0.510 155 T N -0.463 114.113 114.554 0.038 0.000 3.026 155 T HA 0.283 4.645 4.350 0.020 0.000 0.245 155 T C 0.904 175.616 174.700 0.020 0.000 1.004 155 T CA -0.228 61.887 62.100 0.025 0.000 1.069 155 T CB 0.730 69.610 68.868 0.021 0.000 1.005 155 T HN 0.047 nan 8.240 nan 0.000 0.472 156 I N 3.086 123.673 120.570 0.028 0.000 2.331 156 I HA 0.316 4.499 4.170 0.020 0.000 0.292 156 I C -2.645 173.488 176.117 0.026 0.000 0.998 156 I CA -2.755 58.558 61.300 0.021 0.000 1.267 156 I CB 1.610 39.624 38.000 0.024 0.000 1.386 156 I HN -0.117 nan 8.210 nan 0.000 0.476 157 P HA 0.023 nan 4.420 nan 0.000 0.267 157 P C 0.824 178.124 177.300 -0.001 0.000 1.209 157 P CA 0.173 63.262 63.100 -0.019 0.000 0.763 157 P CB 0.845 32.510 31.700 -0.058 0.000 0.816 158 G N 3.396 112.209 108.800 0.022 0.000 2.464 158 G HA2 -0.010 3.962 3.960 0.020 0.000 0.217 158 G HA3 -0.010 3.962 3.960 0.020 0.000 0.217 158 G C 0.313 175.207 174.900 -0.010 0.000 1.138 158 G CA 0.326 45.474 45.100 0.079 0.000 0.793 158 G HN 0.525 nan 8.290 nan 0.000 0.539 159 I N 0.620 121.067 120.570 -0.205 0.000 2.534 159 I HA 0.517 4.699 4.170 0.020 0.000 0.288 159 I C -1.574 174.398 176.117 -0.241 0.000 1.077 159 I CA -0.868 60.267 61.300 -0.274 0.000 1.051 159 I CB 2.389 40.035 38.000 -0.590 0.000 1.234 159 I HN -0.199 nan 8.210 nan 0.000 0.425 160 V N 8.005 127.834 119.914 -0.142 0.000 2.487 160 V HA 0.517 4.650 4.120 0.020 0.000 0.298 160 V C -0.223 175.816 176.094 -0.093 0.000 1.028 160 V CA -0.583 61.646 62.300 -0.118 0.000 0.860 160 V CB 1.656 33.432 31.823 -0.078 0.000 0.991 160 V HN 0.614 nan 8.190 nan 0.000 0.427 161 I N 1.843 122.354 120.570 -0.098 0.000 2.509 161 I HA 0.636 4.819 4.170 0.020 0.000 0.293 161 I C -0.479 175.609 176.117 -0.048 0.000 1.020 161 I CA -0.748 60.510 61.300 -0.070 0.000 1.088 161 I CB 1.968 39.918 38.000 -0.084 0.000 1.267 161 I HN 0.556 nan 8.210 nan 0.000 0.430 162 M N 6.737 126.323 119.600 -0.024 0.000 2.094 162 M HA 0.398 4.890 4.480 0.020 0.000 0.348 162 M C -1.379 174.923 176.300 0.002 0.000 1.267 162 M CA 0.610 55.909 55.300 -0.002 0.000 1.125 162 M CB -0.296 32.317 32.600 0.022 0.000 1.527 162 M HN 0.929 nan 8.290 nan 0.000 0.447 163 N N 3.073 121.774 118.700 0.002 0.000 2.647 163 N HA 0.426 5.178 4.740 0.020 0.000 0.259 163 N C -0.436 175.072 175.510 -0.003 0.000 1.098 163 N CA 0.884 53.926 53.050 -0.013 0.000 0.984 163 N CB 1.534 39.994 38.487 -0.044 0.000 1.683 163 N HN 0.899 nan 8.380 nan 0.000 0.501 164 G N 1.061 109.860 108.800 -0.001 0.000 2.750 164 G HA2 -0.164 3.808 3.960 0.020 0.000 0.228 164 G HA3 -0.164 3.808 3.960 0.020 0.000 0.228 164 G C -0.416 174.520 174.900 0.059 0.000 1.367 164 G CA 0.129 45.231 45.100 0.003 0.000 0.871 164 G HN 1.188 nan 8.290 nan 0.000 0.560 165 T N -4.129 110.460 114.554 0.058 0.000 2.916 165 T HA 0.783 5.145 4.350 0.020 0.000 0.292 165 T C 1.101 175.865 174.700 0.106 0.000 1.064 165 T CA 0.718 62.887 62.100 0.115 0.000 1.011 165 T CB 1.708 70.645 68.868 0.115 0.000 1.152 165 T HN 2.105 nan 8.240 nan 0.000 0.510 166 S N -0.876 114.908 115.700 0.141 0.000 2.523 166 S HA 0.317 4.799 4.470 0.020 0.000 0.217 166 S C 0.595 175.354 174.600 0.265 0.000 0.996 166 S CA -0.420 57.912 58.200 0.221 0.000 0.921 166 S CB -0.230 63.099 63.200 0.215 0.000 0.829 166 S HN 0.815 nan 8.310 nan 0.000 0.495 167 E N 1.443 121.734 120.200 0.152 0.000 2.801 167 E HA 0.121 4.483 4.350 0.020 0.000 0.212 167 E C -0.145 176.496 176.600 0.069 0.000 0.963 167 E CA 0.409 56.856 56.400 0.077 0.000 1.247 167 E CB 1.068 30.783 29.700 0.025 0.000 1.076 167 E HN 0.555 nan 8.360 nan 0.000 0.504 168 S N 1.186 116.940 115.700 0.089 0.000 3.462 168 S HA -0.284 4.198 4.470 0.020 0.000 0.370 168 S C 0.011 174.642 174.600 0.051 0.000 1.028 168 S CA 0.913 59.148 58.200 0.059 0.000 1.119 168 S CB -1.846 61.378 63.200 0.040 0.000 0.906 168 S HN 0.291 nan 8.310 nan 0.000 0.471 169 K N 1.826 122.283 120.400 0.095 0.000 2.083 169 K HA 0.320 4.652 4.320 0.020 0.000 0.246 169 K C 1.074 177.717 176.600 0.071 0.000 1.160 169 K CA 0.369 56.725 56.287 0.115 0.000 1.060 169 K CB -0.038 32.586 32.500 0.206 0.000 1.417 169 K HN 0.575 nan 8.250 nan 0.000 0.329 170 G N 1.774 110.558 108.800 -0.026 0.000 2.442 170 G HA2 -0.040 3.932 3.960 0.020 0.000 0.249 170 G HA3 -0.040 3.932 3.960 0.020 0.000 0.249 170 G C 0.576 175.350 174.900 -0.211 0.000 1.263 170 G CA -0.557 44.467 45.100 -0.126 0.000 0.846 170 G HN 0.656 nan 8.290 nan 0.000 0.555 171 N N -0.326 118.149 118.700 -0.376 0.000 2.184 171 N HA 0.022 4.775 4.740 0.020 0.000 0.206 171 N C 1.211 176.569 175.510 -0.253 0.000 1.151 171 N CA 0.597 53.381 53.050 -0.443 0.000 0.878 171 N CB 1.027 38.928 38.487 -0.977 0.000 1.014 171 N HN 0.363 nan 8.380 nan 0.000 0.512 172 S N -0.003 115.618 115.700 -0.130 0.000 2.655 172 S HA 0.165 4.647 4.470 0.020 0.000 0.231 172 S C 0.401 175.030 174.600 0.048 0.000 1.044 172 S CA 0.156 58.391 58.200 0.058 0.000 0.910 172 S CB -0.382 62.965 63.200 0.246 0.000 0.833 172 S HN 0.564 nan 8.310 nan 0.000 0.581 173 N N -0.079 118.558 118.700 -0.104 0.000 2.813 173 N HA 0.359 5.112 4.740 0.020 0.000 0.320 173 N C 0.650 176.093 175.510 -0.112 0.000 1.315 173 N CA -0.638 52.338 53.050 -0.124 0.000 0.871 173 N CB -0.294 38.054 38.487 -0.232 0.000 1.241 173 N HN 0.109 nan 8.380 nan 0.000 0.602 174 M N -1.105 118.445 119.600 -0.083 0.000 2.267 174 M HA -0.070 4.422 4.480 0.020 0.000 0.263 174 M C 1.250 177.514 176.300 -0.060 0.000 1.063 174 M CA 2.199 57.466 55.300 -0.055 0.000 1.090 174 M CB -0.346 32.233 32.600 -0.033 0.000 1.392 174 M HN 0.764 nan 8.290 nan 0.000 0.422 175 A N -0.770 121.996 122.820 -0.091 0.000 2.211 175 A HA 0.622 4.955 4.320 0.020 0.000 0.208 175 A C 0.867 178.399 177.584 -0.087 0.000 1.250 175 A CA 0.194 52.189 52.037 -0.070 0.000 0.935 175 A CB 0.246 19.209 19.000 -0.062 0.000 0.982 175 A HN 0.306 nan 8.150 nan 0.000 0.490 176 A N 0.404 123.132 122.820 -0.152 0.000 2.330 176 A HA 0.576 4.909 4.320 0.020 0.000 0.327 176 A C -0.173 177.329 177.584 -0.136 0.000 1.155 176 A CA -0.475 51.472 52.037 -0.150 0.000 0.803 176 A CB 0.630 19.489 19.000 -0.235 0.000 1.208 176 A HN 0.193 nan 8.150 nan 0.000 0.477 177 E N 2.002 122.140 120.200 -0.102 0.000 2.383 177 E HA 0.060 4.422 4.350 0.020 0.000 0.264 177 E C 0.516 177.091 176.600 -0.042 0.000 1.050 177 E CA -0.341 55.981 56.400 -0.129 0.000 0.896 177 E CB 0.386 30.044 29.700 -0.069 0.000 0.982 177 E HN 0.584 nan 8.360 nan 0.000 0.424 178 F N 5.515 125.342 119.950 -0.206 0.000 2.039 178 F HA -0.394 4.146 4.527 0.021 0.000 0.296 178 F C 1.615 177.354 175.800 -0.102 0.000 1.119 178 F CA 2.566 60.480 58.000 -0.142 0.000 1.211 178 F CB -0.261 38.598 39.000 -0.234 0.000 0.956 178 F HN 0.531 nan 8.300 nan 0.000 0.496 179 N N -0.261 118.356 118.700 -0.139 0.000 2.120 179 N HA -0.178 4.574 4.740 0.020 0.000 0.188 179 N C 2.183 177.551 175.510 -0.238 0.000 1.024 179 N CA 1.425 54.318 53.050 -0.262 0.000 0.852 179 N CB -0.948 37.488 38.487 -0.085 0.000 1.003 179 N HN 0.368 nan 8.380 nan 0.000 0.424 180 S N 0.080 115.705 115.700 -0.124 0.000 2.353 180 S HA -0.190 4.293 4.470 0.020 0.000 0.222 180 S C 1.830 176.405 174.600 -0.042 0.000 1.035 180 S CA 1.172 59.326 58.200 -0.076 0.000 1.025 180 S CB -0.453 62.717 63.200 -0.049 0.000 0.902 180 S HN 0.498 nan 8.310 nan 0.000 0.440 181 H N -0.827 118.139 119.070 -0.174 0.000 2.387 181 H HA -0.117 4.452 4.556 0.020 0.000 0.299 181 H C 2.300 177.532 175.328 -0.161 0.000 1.099 181 H CA 1.482 57.441 56.048 -0.149 0.000 1.315 181 H CB -0.205 29.476 29.762 -0.135 0.000 1.380 181 H HN 0.485 nan 8.280 nan 0.000 0.513 182 C N 0.287 119.393 119.300 -0.323 0.000 2.413 182 C HA -0.108 4.364 4.460 0.020 0.000 0.277 182 C C 0.844 175.861 174.990 0.046 0.000 1.265 182 C CA 0.966 59.810 59.018 -0.290 0.000 1.752 182 C CB -0.331 26.934 27.740 -0.792 0.000 1.998 182 C HN 0.586 nan 8.230 nan 0.000 0.489 183 D N -2.008 118.380 120.400 -0.020 0.000 2.527 183 D HA 0.211 4.863 4.640 0.020 0.000 0.242 183 D C -2.084 174.228 176.300 0.019 0.000 1.285 183 D CA -0.977 53.067 54.000 0.074 0.000 0.886 183 D CB 0.796 41.684 40.800 0.146 0.000 1.402 183 D HN 0.015 nan 8.370 nan 0.000 0.528 184 P HA -0.051 nan 4.420 nan 0.000 0.216 184 P C 1.070 178.364 177.300 -0.009 0.000 1.153 184 P CA 0.896 63.993 63.100 -0.004 0.000 0.844 184 P CB 0.755 32.454 31.700 -0.002 0.000 0.787 185 E N 0.004 120.208 120.200 0.006 0.000 2.097 185 E HA -0.181 4.182 4.350 0.020 0.000 0.196 185 E C 2.154 178.766 176.600 0.019 0.000 1.000 185 E CA 1.714 58.121 56.400 0.011 0.000 0.804 185 E CB -1.218 28.498 29.700 0.026 0.000 0.740 185 E HN 0.129 nan 8.360 nan 0.000 0.454 186 A N 0.468 123.306 122.820 0.031 0.000 1.940 186 A HA -0.111 4.221 4.320 0.020 0.000 0.219 186 A C 2.448 180.041 177.584 0.015 0.000 1.176 186 A CA 1.842 53.898 52.037 0.031 0.000 0.631 186 A CB -1.238 17.791 19.000 0.048 0.000 0.814 186 A HN 0.367 nan 8.150 nan 0.000 0.446 187 G N -0.690 108.109 108.800 -0.002 0.000 2.422 187 G HA2 -0.087 3.886 3.960 0.020 0.000 0.218 187 G HA3 -0.087 3.886 3.960 0.020 0.000 0.218 187 G C 1.498 176.392 174.900 -0.011 0.000 1.146 187 G CA 1.147 46.237 45.100 -0.017 0.000 0.769 187 G HN 0.313 nan 8.290 nan 0.000 0.547 188 V N 0.539 120.448 119.914 -0.008 0.000 2.343 188 V HA -0.183 3.949 4.120 0.020 0.000 0.247 188 V C 3.034 179.158 176.094 0.050 0.000 1.051 188 V CA 1.536 63.841 62.300 0.008 0.000 1.036 188 V CB -0.389 31.438 31.823 0.007 0.000 0.654 188 V HN 0.251 nan 8.190 nan 0.000 0.451 189 V N -0.452 119.490 119.914 0.046 0.000 2.295 189 V HA -0.234 3.899 4.120 0.020 0.000 0.246 189 V C 2.401 178.553 176.094 0.097 0.000 1.049 189 V CA 1.983 64.316 62.300 0.055 0.000 1.024 189 V CB -0.416 31.417 31.823 0.016 0.000 0.648 189 V HN 0.400 nan 8.190 nan 0.000 0.447 190 V N -0.292 119.681 119.914 0.098 0.000 2.295 190 V HA -0.241 3.891 4.120 0.020 0.000 0.246 190 V C 2.238 178.526 176.094 0.324 0.000 1.049 190 V CA 2.105 64.524 62.300 0.200 0.000 1.024 190 V CB -0.464 31.428 31.823 0.116 0.000 0.648 190 V HN 0.446 nan 8.190 nan 0.000 0.447 191 L N -0.612 120.704 121.223 0.155 0.000 2.156 191 L HA -0.100 4.252 4.340 0.020 0.000 0.208 191 L C 2.445 179.432 176.870 0.196 0.000 1.095 191 L CA 0.952 55.848 54.840 0.094 0.000 0.770 191 L CB -0.467 41.527 42.059 -0.109 0.000 0.914 191 L HN 0.306 nan 8.230 nan 0.000 0.439 192 Q N -0.944 119.003 119.800 0.245 0.000 2.451 192 Q HA -0.031 4.321 4.340 0.020 0.000 0.206 192 Q C 0.290 176.535 176.000 0.407 0.000 0.947 192 Q CA 0.233 56.269 55.803 0.389 0.000 0.937 192 Q CB -0.390 28.506 28.738 0.262 0.000 1.025 192 Q HN 0.468 nan 8.270 nan 0.000 0.511 193 H N 1.800 121.012 119.070 0.236 0.000 2.964 193 H HA 0.034 4.602 4.556 0.020 0.000 0.328 193 H C -0.369 174.947 175.328 -0.019 0.000 1.030 193 H CA 0.325 56.368 56.048 -0.009 0.000 1.445 193 H CB 0.532 30.124 29.762 -0.283 0.000 1.449 193 H HN -0.360 nan 8.280 nan 0.000 0.581 194 K N 3.919 123.810 120.400 -0.849 0.000 2.227 194 K HA 0.356 4.689 4.320 0.020 0.000 0.280 194 K C 0.818 176.856 176.600 -0.936 0.000 1.041 194 K CA 0.200 56.072 56.287 -0.691 0.000 0.905 194 K CB 1.340 33.544 32.500 -0.495 0.000 1.068 194 K HN 1.029 nan 8.250 nan 0.000 0.470 195 G N 2.415 110.945 108.800 -0.450 0.000 2.159 195 G HA2 -0.172 3.801 3.960 0.020 0.000 0.170 195 G HA3 -0.172 3.801 3.960 0.020 0.000 0.170 195 G C -0.529 174.392 174.900 0.035 0.000 1.007 195 G CA -0.807 44.167 45.100 -0.210 0.000 0.672 195 G HN 0.537 nan 8.290 nan 0.000 0.507 196 W N 1.222 122.639 121.300 0.194 0.000 2.210 196 W HA 0.471 5.144 4.660 0.022 0.000 0.330 196 W C 1.641 178.238 176.519 0.130 0.000 1.334 196 W CA -0.394 57.080 57.345 0.215 0.000 1.227 196 W CB 0.685 30.277 29.460 0.219 0.000 1.178 196 W HN -0.054 nan 8.180 nan 0.000 0.560 197 K N 1.519 122.151 120.400 0.386 0.000 2.148 197 K HA -0.041 4.291 4.320 0.020 0.000 0.204 197 K C 0.186 176.899 176.600 0.188 0.000 1.050 197 K CA 0.732 57.155 56.287 0.226 0.000 0.942 197 K CB 0.005 32.613 32.500 0.180 0.000 0.724 197 K HN 0.354 nan 8.250 nan 0.000 0.446 198 C N 0.357 119.776 119.300 0.198 0.000 2.797 198 C HA 0.381 4.853 4.460 0.020 0.000 0.306 198 C C -2.483 172.550 174.990 0.071 0.000 1.207 198 C CA -1.795 57.286 59.018 0.105 0.000 1.507 198 C CB 1.630 29.394 27.740 0.040 0.000 2.028 198 C HN 0.168 nan 8.230 nan 0.000 0.475 199 P HA 0.063 nan 4.420 nan 0.000 0.266 199 P C -0.592 176.590 177.300 -0.197 0.000 1.193 199 P CA 0.068 63.143 63.100 -0.041 0.000 0.770 199 P CB 0.256 31.915 31.700 -0.068 0.000 0.836 200 V N 4.011 123.727 119.914 -0.331 0.000 2.644 200 V HA -0.095 4.037 4.120 0.020 0.000 0.305 200 V C 0.857 176.794 176.094 -0.262 0.000 1.053 200 V CA 0.516 62.566 62.300 -0.417 0.000 1.186 200 V CB -0.425 31.162 31.823 -0.393 0.000 0.895 200 V HN 0.455 nan 8.190 nan 0.000 0.490 201 Q N 4.122 123.785 119.800 -0.228 0.000 2.322 201 Q HA 0.367 4.719 4.340 0.020 0.000 0.256 201 Q C -0.531 175.381 176.000 -0.146 0.000 0.960 201 Q CA -0.613 55.093 55.803 -0.161 0.000 0.934 201 Q CB 1.647 30.309 28.738 -0.126 0.000 1.200 201 Q HN 0.621 nan 8.270 nan 0.000 0.435 202 L N 4.030 125.173 121.223 -0.133 0.000 2.288 202 L HA 0.197 4.550 4.340 0.020 0.000 0.283 202 L C -0.786 176.038 176.870 -0.077 0.000 1.072 202 L CA -0.365 54.409 54.840 -0.111 0.000 0.862 202 L CB 0.853 42.838 42.059 -0.124 0.000 1.245 202 L HN 0.307 nan 8.230 nan 0.000 0.432 203 V N 5.349 125.224 119.914 -0.066 0.000 2.338 203 V HA 0.210 4.342 4.120 0.020 0.000 0.255 203 V C 0.245 176.326 176.094 -0.020 0.000 1.082 203 V CA -0.543 61.725 62.300 -0.052 0.000 0.951 203 V CB -0.401 31.387 31.823 -0.058 0.000 1.102 203 V HN 0.916 nan 8.190 nan 0.000 0.489 204 N N 2.883 121.578 118.700 -0.008 0.000 2.458 204 N HA 0.190 4.942 4.740 0.020 0.000 0.271 204 N C 1.019 176.585 175.510 0.093 0.000 1.210 204 N CA -0.889 52.191 53.050 0.050 0.000 0.978 204 N CB 0.830 39.348 38.487 0.050 0.000 1.206 204 N HN 0.545 nan 8.380 nan 0.000 0.536 205 W N 0.522 121.792 121.300 -0.050 0.000 2.317 205 W HA -0.281 4.393 4.660 0.024 0.000 0.318 205 W C 0.746 177.231 176.519 -0.057 0.000 1.227 205 W CA 1.956 59.268 57.345 -0.055 0.000 1.269 205 W CB -0.067 29.364 29.460 -0.049 0.000 1.155 205 W HN 0.642 nan 8.180 nan 0.000 0.484 206 E N 0.303 120.417 120.200 -0.142 0.000 2.110 206 E HA -0.205 4.157 4.350 0.020 0.000 0.193 206 E C 1.974 178.414 176.600 -0.267 0.000 0.988 206 E CA 1.534 57.764 56.400 -0.284 0.000 0.804 206 E CB -0.879 28.769 29.700 -0.086 0.000 0.745 206 E HN 0.138 nan 8.360 nan 0.000 0.458 207 V N 1.024 120.835 119.914 -0.171 0.000 2.626 207 V HA -0.223 3.909 4.120 0.020 0.000 0.252 207 V C 2.260 178.202 176.094 -0.252 0.000 1.067 207 V CA 2.293 64.490 62.300 -0.173 0.000 1.081 207 V CB -0.591 31.166 31.823 -0.110 0.000 0.686 207 V HN 0.588 nan 8.190 nan 0.000 0.468 208 T N -3.234 111.143 114.554 -0.295 0.000 2.896 208 T HA -0.100 4.262 4.350 0.020 0.000 0.263 208 T C 1.805 176.237 174.700 -0.448 0.000 1.050 208 T CA 1.486 63.374 62.100 -0.353 0.000 1.140 208 T CB -0.353 68.364 68.868 -0.252 0.000 0.877 208 T HN 0.257 nan 8.240 nan 0.000 0.457 209 V N 2.910 122.448 119.914 -0.627 0.000 2.469 209 V HA -0.169 3.964 4.120 0.020 0.000 0.251 209 V C 2.731 178.610 176.094 -0.358 0.000 1.064 209 V CA 1.982 63.917 62.300 -0.608 0.000 1.066 209 V CB -0.959 30.390 31.823 -0.790 0.000 0.667 209 V HN 0.672 nan 8.190 nan 0.000 0.461 210 N N -0.438 118.077 118.700 -0.309 0.000 2.494 210 N HA -0.076 4.676 4.740 0.020 0.000 0.182 210 N C 0.932 176.319 175.510 -0.205 0.000 1.076 210 N CA 0.783 53.703 53.050 -0.216 0.000 0.908 210 N CB 0.202 38.581 38.487 -0.180 0.000 0.967 210 N HN 0.407 nan 8.380 nan 0.000 0.449 211 S N 1.218 116.757 115.700 -0.269 0.000 2.128 211 S HA 0.376 4.858 4.470 0.020 0.000 0.157 211 S C -2.707 171.708 174.600 -0.309 0.000 1.650 211 S CA -1.384 56.640 58.200 -0.294 0.000 1.269 211 S CB 0.773 63.722 63.200 -0.419 0.000 1.227 211 S HN 0.179 nan 8.310 nan 0.000 0.405 212 P HA 0.503 nan 4.420 nan 0.000 0.304 212 P C -0.571 176.747 177.300 0.029 0.000 1.310 212 P CA -1.013 62.045 63.100 -0.070 0.000 0.796 212 P CB 0.769 32.395 31.700 -0.124 0.000 1.297 213 M N -1.949 117.649 119.600 -0.003 0.000 2.472 213 M HA 0.539 5.032 4.480 0.020 0.000 0.331 213 M C -0.416 175.793 176.300 -0.153 0.000 1.170 213 M CA -0.355 54.878 55.300 -0.112 0.000 1.009 213 M CB 1.052 33.616 32.600 -0.059 0.000 1.672 213 M HN -0.034 nan 8.290 nan 0.000 0.453 214 T N 1.495 116.013 114.554 -0.060 0.000 2.918 214 T HA 0.090 4.452 4.350 0.020 0.000 0.302 214 T C 0.409 175.142 174.700 0.055 0.000 1.045 214 T CA 0.111 62.211 62.100 0.001 0.000 1.114 214 T CB 0.495 69.429 68.868 0.110 0.000 0.965 214 T HN 0.814 nan 8.240 nan 0.000 0.540 215 W N 1.748 123.157 121.300 0.181 0.000 2.342 215 W HA -0.031 4.639 4.660 0.016 0.000 0.297 215 W C 2.513 179.173 176.519 0.235 0.000 1.213 215 W CA 0.728 58.194 57.345 0.202 0.000 1.251 215 W CB -0.524 29.012 29.460 0.126 0.000 1.136 215 W HN 0.928 nan 8.180 nan 0.000 0.526 216 G N 0.020 109.045 108.800 0.374 0.000 2.446 216 G HA2 -0.348 3.624 3.960 0.020 0.000 0.217 216 G HA3 -0.348 3.624 3.960 0.020 0.000 0.217 216 G C 1.291 176.327 174.900 0.228 0.000 1.168 216 G CA 1.035 46.287 45.100 0.254 0.000 0.771 216 G HN 0.291 nan 8.290 nan 0.000 0.551 217 F N 0.276 120.289 119.950 0.106 0.000 2.075 217 F HA -0.097 4.435 4.527 0.008 0.000 0.297 217 F C 2.375 178.218 175.800 0.071 0.000 1.113 217 F CA 1.640 59.673 58.000 0.055 0.000 1.218 217 F CB -0.448 38.562 39.000 0.018 0.000 0.984 217 F HN 0.193 nan 8.300 nan 0.000 0.472 218 Y N 1.600 121.996 120.300 0.161 0.000 2.102 218 Y HA -0.334 4.226 4.550 0.018 0.000 0.280 218 Y C 2.219 178.119 175.900 -0.001 0.000 1.178 218 Y CA 2.305 60.443 58.100 0.063 0.000 1.146 218 Y CB -0.934 37.644 38.460 0.197 0.000 0.968 218 Y HN 0.130 nan 8.280 nan 0.000 0.504 219 D N -0.062 120.387 120.400 0.081 0.000 2.149 219 D HA -0.170 4.482 4.640 0.020 0.000 0.198 219 D C 2.048 178.237 176.300 -0.185 0.000 0.990 219 D CA 1.681 55.658 54.000 -0.039 0.000 0.839 219 D CB -0.191 40.663 40.800 0.091 0.000 0.948 219 D HN 0.417 nan 8.370 nan 0.000 0.460 220 K N -0.238 120.031 120.400 -0.219 0.000 2.103 220 K HA -0.036 4.296 4.320 0.020 0.000 0.204 220 K C 1.984 178.365 176.600 -0.365 0.000 1.052 220 K CA 0.045 56.172 56.287 -0.267 0.000 0.945 220 K CB -0.114 32.222 32.500 -0.274 0.000 0.722 220 K HN -0.009 nan 8.250 nan 0.000 0.443 221 L N 0.994 121.898 121.223 -0.532 0.000 2.013 221 L HA -0.174 4.178 4.340 0.020 0.000 0.212 221 L C 1.727 178.394 176.870 -0.339 0.000 1.073 221 L CA 1.702 56.251 54.840 -0.485 0.000 0.753 221 L CB -0.269 41.489 42.059 -0.502 0.000 0.890 221 L HN 0.100 nan 8.230 nan 0.000 0.432 222 V N -3.810 115.862 119.914 -0.402 0.000 3.444 222 V HA 0.318 4.451 4.120 0.020 0.000 0.308 222 V C 0.835 176.821 176.094 -0.180 0.000 1.371 222 V CA 0.391 62.516 62.300 -0.293 0.000 1.141 222 V CB -0.794 30.787 31.823 -0.403 0.000 1.037 222 V HN 0.629 nan 8.190 nan 0.000 0.433 223 N N 0.927 119.525 118.700 -0.169 0.000 2.776 223 N HA -0.194 4.559 4.740 0.020 0.000 0.250 223 N C 0.141 175.597 175.510 -0.090 0.000 1.112 223 N CA 0.989 53.971 53.050 -0.113 0.000 0.733 223 N CB -1.273 37.166 38.487 -0.080 0.000 1.097 223 N HN 0.733 nan 8.380 nan 0.000 0.558 224 R N 1.141 121.581 120.500 -0.101 0.000 2.491 224 R HA 0.204 4.556 4.340 0.020 0.000 0.283 224 R C 0.812 177.083 176.300 -0.048 0.000 1.072 224 R CA 0.195 56.258 56.100 -0.060 0.000 1.048 224 R CB 0.586 30.860 30.300 -0.043 0.000 0.983 224 R HN 0.384 nan 8.270 nan 0.000 0.450 225 E N 0.863 121.043 120.200 -0.032 0.000 2.392 225 E HA 0.600 4.963 4.350 0.020 0.000 0.269 225 E C -1.246 175.346 176.600 -0.013 0.000 0.924 225 E CA -0.994 55.391 56.400 -0.024 0.000 0.784 225 E CB 2.336 32.020 29.700 -0.026 0.000 1.292 225 E HN 0.381 nan 8.360 nan 0.000 0.447 226 S N 0.481 116.176 115.700 -0.008 0.000 2.849 226 S HA 0.059 4.541 4.470 0.020 0.000 0.298 226 S C -0.970 173.629 174.600 -0.000 0.000 0.739 226 S CA -0.086 58.111 58.200 -0.005 0.000 0.730 226 S CB -0.006 63.190 63.200 -0.005 0.000 0.937 226 S HN 0.914 nan 8.310 nan 0.000 0.551 227 T N 3.614 118.168 114.554 -0.001 0.000 2.923 227 T HA 0.438 4.800 4.350 0.020 0.000 0.304 227 T C -2.545 172.150 174.700 -0.007 0.000 1.044 227 T CA -0.173 61.924 62.100 -0.004 0.000 1.141 227 T CB 0.004 68.871 68.868 -0.003 0.000 1.023 227 T HN 0.424 nan 8.240 nan 0.000 0.533 228 P HA 0.532 nan 4.420 nan 0.000 0.304 228 P C -1.266 176.028 177.300 -0.010 0.000 1.381 228 P CA -0.830 62.265 63.100 -0.008 0.000 0.995 228 P CB 1.266 32.961 31.700 -0.008 0.000 1.194 229 N N 0.505 119.199 118.700 -0.009 0.000 3.771 229 N HA 0.198 4.951 4.740 0.020 0.000 0.143 229 N C -0.760 174.745 175.510 -0.008 0.000 1.391 229 N CA -0.448 52.597 53.050 -0.007 0.000 1.233 229 N CB -0.459 38.024 38.487 -0.006 0.000 1.721 229 N HN 0.483 nan 8.380 nan 0.000 0.698 230 G N -0.041 108.754 108.800 -0.009 0.000 3.119 230 G HA2 0.525 4.497 3.960 0.020 0.000 0.206 230 G HA3 0.525 4.497 3.960 0.020 0.000 0.206 230 G C -0.754 174.141 174.900 -0.008 0.000 1.313 230 G CA -1.137 43.959 45.100 -0.007 0.000 1.010 230 G HN 0.388 nan 8.290 nan 0.000 0.578 231 R N -0.224 120.272 120.500 -0.006 0.000 2.614 231 R HA 0.195 4.547 4.340 0.020 0.000 0.335 231 R C -0.578 175.716 176.300 -0.008 0.000 0.859 231 R CA 0.522 56.619 56.100 -0.004 0.000 1.123 231 R CB -0.806 29.496 30.300 0.003 0.000 0.887 231 R HN 0.457 nan 8.270 nan 0.000 0.407 232 V N 0.645 120.552 119.914 -0.012 0.000 3.077 232 V HA 0.606 4.739 4.120 0.020 0.000 0.299 232 V C -0.530 175.551 176.094 -0.022 0.000 1.276 232 V CA -1.266 61.024 62.300 -0.015 0.000 0.993 232 V CB 1.803 33.616 31.823 -0.016 0.000 1.076 232 V HN 0.752 nan 8.190 nan 0.000 0.434 233 A N 2.106 124.912 122.820 -0.024 0.000 2.409 233 A HA 0.684 5.016 4.320 0.020 0.000 0.262 233 A C 0.647 178.214 177.584 -0.029 0.000 1.113 233 A CA 0.199 52.217 52.037 -0.032 0.000 0.790 233 A CB 0.949 19.931 19.000 -0.031 0.000 1.046 233 A HN 1.357 nan 8.150 nan 0.000 0.496 234 V N 1.979 121.873 119.914 -0.033 0.000 2.627 234 V HA 0.087 4.219 4.120 0.020 0.000 0.239 234 V C 0.970 177.045 176.094 -0.031 0.000 1.077 234 V CA 1.476 63.758 62.300 -0.029 0.000 1.103 234 V CB -0.354 31.453 31.823 -0.027 0.000 0.802 234 V HN 0.891 nan 8.190 nan 0.000 0.482 235 N N 0.770 119.449 118.700 -0.036 0.000 2.703 235 N HA 0.157 4.909 4.740 0.020 0.000 0.283 235 N C -0.356 175.128 175.510 -0.043 0.000 1.851 235 N CA -0.208 52.819 53.050 -0.038 0.000 0.826 235 N CB 0.300 38.766 38.487 -0.035 0.000 1.239 235 N HN 0.394 nan 8.380 nan 0.000 0.495 236 Q N 0.849 120.623 119.800 -0.042 0.000 2.300 236 Q HA 0.055 4.408 4.340 0.020 0.000 0.280 236 Q C 0.337 176.300 176.000 -0.062 0.000 1.033 236 Q CA -0.008 55.769 55.803 -0.043 0.000 0.903 236 Q CB 0.520 29.239 28.738 -0.031 0.000 1.195 236 Q HN 0.615 nan 8.270 nan 0.000 0.386 237 N N 1.436 120.094 118.700 -0.070 0.000 2.327 237 N HA -0.036 4.716 4.740 0.020 0.000 0.257 237 N C 0.437 175.837 175.510 -0.183 0.000 1.281 237 N CA -0.198 52.763 53.050 -0.148 0.000 0.942 237 N CB 0.499 38.892 38.487 -0.157 0.000 1.199 237 N HN 0.500 nan 8.380 nan 0.000 0.532 238 K N -1.176 118.993 120.400 -0.385 0.000 2.288 238 K HA -0.036 4.296 4.320 0.020 0.000 0.201 238 K C 1.116 177.603 176.600 -0.189 0.000 1.048 238 K CA 0.723 56.808 56.287 -0.336 0.000 0.956 238 K CB -0.303 31.900 32.500 -0.495 0.000 0.746 238 K HN 0.680 nan 8.250 nan 0.000 0.461 239 W N 2.283 123.550 121.300 -0.055 0.000 2.379 239 W HA -0.055 4.616 4.660 0.018 0.000 0.307 239 W C 2.443 178.991 176.519 0.048 0.000 1.200 239 W CA 0.276 57.598 57.345 -0.038 0.000 1.297 239 W CB -0.296 29.134 29.460 -0.051 0.000 1.140 239 W HN 0.056 nan 8.180 nan 0.000 0.507 240 Q N 0.701 120.623 119.800 0.204 0.000 2.079 240 Q HA -0.233 4.119 4.340 0.020 0.000 0.200 240 Q C 2.097 178.157 176.000 0.099 0.000 0.974 240 Q CA 1.810 57.670 55.803 0.095 0.000 0.840 240 Q CB -0.454 28.290 28.738 0.009 0.000 0.898 240 Q HN 0.436 nan 8.270 nan 0.000 0.430 241 E N 0.544 120.805 120.200 0.101 0.000 2.058 241 E HA -0.243 4.119 4.350 0.020 0.000 0.194 241 E C 1.743 178.476 176.600 0.222 0.000 0.997 241 E CA 1.132 57.603 56.400 0.118 0.000 0.801 241 E CB -0.177 29.576 29.700 0.088 0.000 0.746 241 E HN 0.351 nan 8.360 nan 0.000 0.450 242 F N 1.176 121.208 119.950 0.138 0.000 2.102 242 F HA -0.160 4.378 4.527 0.019 0.000 0.298 242 F C 2.027 177.963 175.800 0.228 0.000 1.105 242 F CA 1.672 59.798 58.000 0.209 0.000 1.239 242 F CB -0.117 38.934 39.000 0.085 0.000 0.991 242 F HN 0.019 nan 8.300 nan 0.000 0.474 243 I N 0.249 121.014 120.570 0.324 0.000 2.226 243 I HA -0.295 3.887 4.170 0.020 0.000 0.245 243 I C 2.481 178.721 176.117 0.205 0.000 1.100 243 I CA 1.820 63.242 61.300 0.205 0.000 1.374 243 I CB -0.710 37.367 38.000 0.128 0.000 1.057 243 I HN 0.268 nan 8.210 nan 0.000 0.413 244 E N 1.413 121.709 120.200 0.161 0.000 2.085 244 E HA -0.268 4.094 4.350 0.020 0.000 0.194 244 E C 2.136 178.851 176.600 0.192 0.000 0.994 244 E CA 1.465 57.985 56.400 0.199 0.000 0.801 244 E CB 0.117 29.872 29.700 0.092 0.000 0.743 244 E HN 0.417 nan 8.360 nan 0.000 0.453 245 K N 0.026 120.493 120.400 0.111 0.000 2.103 245 K HA -0.120 4.212 4.320 0.020 0.000 0.204 245 K C 2.200 178.807 176.600 0.011 0.000 1.052 245 K CA 0.698 56.991 56.287 0.010 0.000 0.945 245 K CB -0.120 32.336 32.500 -0.072 0.000 0.722 245 K HN 0.104 nan 8.250 nan 0.000 0.443 246 L N -0.004 121.247 121.223 0.046 0.000 2.083 246 L HA -0.103 4.249 4.340 0.020 0.000 0.209 246 L C 1.386 178.436 176.870 0.299 0.000 1.083 246 L CA 1.732 56.587 54.840 0.025 0.000 0.752 246 L CB -0.119 41.846 42.059 -0.156 0.000 0.899 246 L HN 0.033 nan 8.230 nan 0.000 0.433 247 F N -0.578 119.477 119.950 0.175 0.000 2.695 247 F HA 0.094 4.634 4.527 0.022 0.000 0.303 247 F C 2.210 178.076 175.800 0.109 0.000 1.091 247 F CA 0.368 58.526 58.000 0.263 0.000 1.300 247 F CB -0.362 38.810 39.000 0.287 0.000 1.071 247 F HN 0.319 nan 8.300 nan 0.000 0.578 248 Q N -0.058 119.848 119.800 0.177 0.000 2.124 248 Q HA -0.180 4.173 4.340 0.020 0.000 0.202 248 Q C 1.780 177.697 176.000 -0.137 0.000 0.977 248 Q CA 1.200 57.017 55.803 0.025 0.000 0.850 248 Q CB -0.261 28.466 28.738 -0.017 0.000 0.901 248 Q HN 0.174 nan 8.270 nan 0.000 0.429 249 R N 0.713 121.107 120.500 -0.176 0.000 2.057 249 R HA -0.016 4.336 4.340 0.020 0.000 0.229 249 R C 2.409 178.440 176.300 -0.448 0.000 1.136 249 R CA 0.863 56.715 56.100 -0.413 0.000 0.952 249 R CB -1.316 28.826 30.300 -0.263 0.000 0.848 249 R HN 0.292 nan 8.270 nan 0.000 0.430 250 L N 2.057 123.105 121.223 -0.291 0.000 2.021 250 L HA -0.233 4.119 4.340 0.020 0.000 0.215 250 L C 2.338 179.117 176.870 -0.153 0.000 1.074 250 L CA 2.028 56.672 54.840 -0.326 0.000 0.760 250 L CB -0.633 40.983 42.059 -0.738 0.000 0.889 250 L HN 0.308 nan 8.230 nan 0.000 0.433 251 E N -0.977 119.139 120.200 -0.139 0.000 2.058 251 E HA -0.272 4.090 4.350 0.020 0.000 0.194 251 E C 2.030 178.403 176.600 -0.378 0.000 0.997 251 E CA 1.304 57.503 56.400 -0.334 0.000 0.801 251 E CB -0.216 29.327 29.700 -0.262 0.000 0.746 251 E HN 0.648 nan 8.360 nan 0.000 0.450 252 A N -0.131 122.472 122.820 -0.361 0.000 2.015 252 A HA -0.089 4.244 4.320 0.020 0.000 0.219 252 A C 1.863 179.274 177.584 -0.287 0.000 1.163 252 A CA 0.818 52.631 52.037 -0.372 0.000 0.646 252 A CB -0.634 18.088 19.000 -0.462 0.000 0.806 252 A HN 0.348 nan 8.150 nan 0.000 0.448 253 F N 0.036 119.867 119.950 -0.198 0.000 2.234 253 F HA -0.089 4.449 4.527 0.020 0.000 0.296 253 F C 2.809 178.529 175.800 -0.134 0.000 1.089 253 F CA 1.378 59.268 58.000 -0.183 0.000 1.343 253 F CB 0.157 39.001 39.000 -0.261 0.000 1.040 253 F HN 0.395 nan 8.300 nan 0.000 0.498 254 T N -2.852 111.739 114.554 0.062 0.000 2.999 254 T HA 0.164 4.526 4.350 0.020 0.000 0.247 254 T C 1.002 175.700 174.700 -0.003 0.000 1.012 254 T CA -0.368 61.789 62.100 0.095 0.000 1.048 254 T CB 0.079 69.085 68.868 0.230 0.000 1.020 254 T HN -0.030 nan 8.240 nan 0.000 0.478 275 T N -1.675 112.948 114.554 0.115 0.000 2.918 275 T HA 0.657 5.019 4.350 0.020 0.000 0.286 275 T C -0.751 173.798 174.700 -0.253 0.000 1.026 275 T CA -0.438 61.592 62.100 -0.118 0.000 1.031 275 T CB 2.113 70.937 68.868 -0.073 0.000 1.046 275 T HN 0.305 nan 8.240 nan 0.000 0.479 276 C N 3.771 122.764 119.300 -0.511 0.000 2.301 276 C HA 0.696 5.168 4.460 0.020 0.000 0.323 276 C C -0.277 174.620 174.990 -0.156 0.000 1.265 276 C CA -0.413 58.326 59.018 -0.466 0.000 1.503 276 C CB -0.579 26.481 27.740 -1.134 0.000 2.195 276 C HN 0.859 nan 8.230 nan 0.000 0.477 277 V N 7.041 126.939 119.914 -0.026 0.000 2.461 277 V HA 0.344 4.476 4.120 0.020 0.000 0.275 277 V C 0.190 176.362 176.094 0.129 0.000 1.047 277 V CA -0.154 62.138 62.300 -0.013 0.000 0.955 277 V CB 1.458 33.226 31.823 -0.091 0.000 0.988 277 V HN 0.696 nan 8.190 nan 0.000 0.471 278 V N 7.122 127.126 119.914 0.151 0.000 2.326 278 V HA 0.202 4.335 4.120 0.020 0.000 0.254 278 V C -1.687 174.511 176.094 0.174 0.000 1.022 278 V CA -1.037 61.434 62.300 0.284 0.000 1.074 278 V CB 0.678 32.763 31.823 0.437 0.000 1.305 278 V HN 0.704 nan 8.190 nan 0.000 0.506 279 P HA -0.141 nan 4.420 nan 0.000 0.215 279 P C 1.193 178.529 177.300 0.059 0.000 1.157 279 P CA 1.431 64.570 63.100 0.065 0.000 0.874 279 P CB 0.302 32.098 31.700 0.160 0.000 0.790 280 D N -0.888 119.576 120.400 0.106 0.000 2.178 280 D HA -0.117 4.536 4.640 0.020 0.000 0.201 280 D C 1.935 178.290 176.300 0.092 0.000 0.980 280 D CA 1.450 55.501 54.000 0.085 0.000 0.842 280 D CB -0.669 40.185 40.800 0.090 0.000 0.948 280 D HN 0.104 nan 8.370 nan 0.000 0.472 281 A N 0.520 123.435 122.820 0.158 0.000 1.969 281 A HA -0.098 4.234 4.320 0.020 0.000 0.218 281 A C 2.493 180.204 177.584 0.213 0.000 1.169 281 A CA 0.861 53.039 52.037 0.235 0.000 0.635 281 A CB -0.522 18.719 19.000 0.401 0.000 0.810 281 A HN 0.146 nan 8.150 nan 0.000 0.445 282 V N -0.126 119.796 119.914 0.014 0.000 2.358 282 V HA -0.230 3.902 4.120 0.020 0.000 0.246 282 V C 3.019 179.067 176.094 -0.077 0.000 1.047 282 V CA 1.840 64.019 62.300 -0.201 0.000 1.035 282 V CB -1.235 30.332 31.823 -0.427 0.000 0.658 282 V HN 0.602 nan 8.190 nan 0.000 0.452 283 A N -0.025 122.772 122.820 -0.038 0.000 1.877 283 A HA -0.153 4.180 4.320 0.020 0.000 0.216 283 A C 2.403 179.979 177.584 -0.013 0.000 1.186 283 A CA 2.016 54.035 52.037 -0.029 0.000 0.620 283 A CB -0.773 18.218 19.000 -0.016 0.000 0.822 283 A HN 0.313 nan 8.150 nan 0.000 0.443 284 V N -0.151 119.770 119.914 0.012 0.000 2.324 284 V HA -0.276 3.856 4.120 0.020 0.000 0.250 284 V C 2.531 178.630 176.094 0.009 0.000 1.060 284 V CA 2.104 64.409 62.300 0.009 0.000 1.042 284 V CB -0.864 30.967 31.823 0.013 0.000 0.650 284 V HN 0.602 nan 8.190 nan 0.000 0.450 285 L N -0.190 121.058 121.223 0.041 0.000 2.042 285 L HA -0.132 4.220 4.340 0.020 0.000 0.210 285 L C 2.352 179.224 176.870 0.004 0.000 1.076 285 L CA 1.810 56.677 54.840 0.045 0.000 0.749 285 L CB -0.428 41.706 42.059 0.125 0.000 0.893 285 L HN 0.124 nan 8.230 nan 0.000 0.432 286 V N -0.053 119.851 119.914 -0.017 0.000 2.343 286 V HA -0.308 3.824 4.120 0.020 0.000 0.247 286 V C 2.765 178.840 176.094 -0.032 0.000 1.051 286 V CA 1.657 63.936 62.300 -0.034 0.000 1.036 286 V CB -1.232 30.560 31.823 -0.052 0.000 0.654 286 V HN 0.626 nan 8.190 nan 0.000 0.451 287 A N 0.492 123.293 122.820 -0.031 0.000 1.902 287 A HA -0.148 4.184 4.320 0.020 0.000 0.217 287 A C 2.116 179.682 177.584 -0.030 0.000 1.181 287 A CA 2.098 54.116 52.037 -0.032 0.000 0.623 287 A CB -0.436 18.547 19.000 -0.028 0.000 0.818 287 A HN 0.690 nan 8.150 nan 0.000 0.443 288 I N -5.077 115.475 120.570 -0.031 0.000 3.462 288 I HA 0.231 4.413 4.170 0.020 0.000 0.290 288 I C 0.365 176.461 176.117 -0.036 0.000 1.236 288 I CA 0.155 61.431 61.300 -0.041 0.000 1.418 288 I CB 0.100 38.066 38.000 -0.057 0.000 1.102 288 I HN 0.011 nan 8.210 nan 0.000 0.441 289 R N 2.697 123.183 120.500 -0.024 0.000 2.477 289 R HA 0.333 4.685 4.340 0.020 0.000 0.285 289 R C -2.008 174.281 176.300 -0.017 0.000 1.415 289 R CA -1.551 54.538 56.100 -0.019 0.000 1.446 289 R CB 0.758 31.051 30.300 -0.010 0.000 1.110 289 R HN 0.125 nan 8.270 nan 0.000 0.590 290 P HA -0.213 nan 4.420 nan 0.000 0.222 290 P C 0.834 178.124 177.300 -0.017 0.000 1.147 290 P CA 1.194 64.282 63.100 -0.020 0.000 0.790 290 P CB 0.364 32.053 31.700 -0.018 0.000 0.780 291 E N 0.884 121.076 120.200 -0.013 0.000 2.418 291 E HA -0.092 4.270 4.350 0.020 0.000 0.197 291 E C 1.595 178.190 176.600 -0.010 0.000 1.026 291 E CA 1.142 57.536 56.400 -0.010 0.000 0.862 291 E CB -0.887 28.808 29.700 -0.007 0.000 0.799 291 E HN 0.333 nan 8.360 nan 0.000 0.518 292 S N 0.436 116.130 115.700 -0.010 0.000 2.515 292 S HA 0.009 4.492 4.470 0.020 0.000 0.231 292 S C 1.055 175.641 174.600 -0.023 0.000 0.987 292 S CA -0.039 58.155 58.200 -0.011 0.000 0.936 292 S CB -0.286 62.913 63.200 -0.002 0.000 0.766 292 S HN 0.071 nan 8.310 nan 0.000 0.528 293 V N 3.196 123.095 119.914 -0.025 0.000 2.387 293 V HA 0.222 4.354 4.120 0.020 0.000 0.260 293 V C 1.122 177.204 176.094 -0.020 0.000 1.054 293 V CA -0.046 62.236 62.300 -0.029 0.000 0.967 293 V CB 0.468 32.274 31.823 -0.029 0.000 1.036 293 V HN 0.500 nan 8.190 nan 0.000 0.481 294 L N 2.428 123.638 121.223 -0.021 0.000 2.270 294 L HA 0.265 4.617 4.340 0.020 0.000 0.210 294 L C 0.536 177.403 176.870 -0.004 0.000 1.104 294 L CA 0.907 55.739 54.840 -0.013 0.000 0.804 294 L CB 0.208 42.256 42.059 -0.018 0.000 0.937 294 L HN 0.603 nan 8.230 nan 0.000 0.450 295 D N -0.935 119.463 120.400 -0.002 0.000 2.837 295 D HA 0.433 5.085 4.640 0.020 0.000 0.220 295 D C -1.199 175.117 176.300 0.028 0.000 1.236 295 D CA 0.020 54.031 54.000 0.018 0.000 0.838 295 D CB 2.178 42.988 40.800 0.018 0.000 1.647 295 D HN 0.006 nan 8.370 nan 0.000 0.486 296 S N 0.781 116.516 115.700 0.058 0.000 2.643 296 S HA 0.746 5.229 4.470 0.020 0.000 0.270 296 S C -1.677 173.022 174.600 0.165 0.000 1.166 296 S CA -0.885 57.359 58.200 0.074 0.000 0.815 296 S CB 1.577 64.784 63.200 0.011 0.000 1.139 296 S HN 0.264 nan 8.310 nan 0.000 0.472 297 F N 1.496 121.408 119.950 -0.063 0.000 2.659 297 F HA 0.629 5.168 4.527 0.020 0.000 0.342 297 F C -1.348 174.359 175.800 -0.156 0.000 1.168 297 F CA -1.113 56.834 58.000 -0.090 0.000 1.003 297 F CB 1.419 40.369 39.000 -0.084 0.000 1.267 297 F HN 0.716 nan 8.300 nan 0.000 0.463 298 L N 6.416 127.264 121.223 -0.626 0.000 2.315 298 L HA 0.673 5.026 4.340 0.020 0.000 0.283 298 L C -0.207 176.163 176.870 -0.834 0.000 1.089 298 L CA 0.790 55.294 54.840 -0.560 0.000 0.833 298 L CB 0.512 42.380 42.059 -0.319 0.000 1.170 298 L HN 0.790 nan 8.230 nan 0.000 0.442 299 T N 3.149 117.316 114.554 -0.645 0.000 2.637 299 T HA 0.281 4.643 4.350 0.020 0.000 0.303 299 T C -1.676 172.815 174.700 -0.348 0.000 1.288 299 T CA -0.444 61.340 62.100 -0.526 0.000 1.040 299 T CB 0.191 68.695 68.868 -0.606 0.000 1.644 299 T HN 0.343 nan 8.240 nan 0.000 0.480 300 Y N 1.701 121.775 120.300 -0.377 0.000 2.336 300 Y HA 0.647 5.209 4.550 0.021 0.000 0.335 300 Y C -0.816 174.881 175.900 -0.338 0.000 1.046 300 Y CA -0.154 57.711 58.100 -0.393 0.000 1.198 300 Y CB 0.572 38.845 38.460 -0.312 0.000 1.182 300 Y HN 0.414 nan 8.280 nan 0.000 0.502 301 V N 5.974 125.278 119.914 -1.017 0.000 2.789 301 V HA 0.589 4.721 4.120 0.020 0.000 0.311 301 V C -0.275 175.251 176.094 -0.947 0.000 1.073 301 V CA -0.625 61.203 62.300 -0.787 0.000 0.921 301 V CB 2.005 33.534 31.823 -0.490 0.000 1.009 301 V HN 0.877 nan 8.190 nan 0.000 0.426 302 T N 2.392 116.591 114.554 -0.591 0.000 2.812 302 T HA 0.702 5.064 4.350 0.020 0.000 0.294 302 T C -1.611 172.974 174.700 -0.191 0.000 1.159 302 T CA -0.301 61.581 62.100 -0.364 0.000 1.008 302 T CB 1.988 70.703 68.868 -0.255 0.000 1.289 302 T HN 0.380 nan 8.240 nan 0.000 0.514 303 V N 2.691 122.530 119.914 -0.125 0.000 2.459 303 V HA 0.502 4.634 4.120 0.020 0.000 0.295 303 V C -0.051 175.992 176.094 -0.084 0.000 1.029 303 V CA -0.842 61.403 62.300 -0.092 0.000 0.874 303 V CB 1.347 33.124 31.823 -0.077 0.000 0.985 303 V HN 0.900 nan 8.190 nan 0.000 0.438 304 E N 3.382 123.536 120.200 -0.076 0.000 2.415 304 E HA 0.129 4.491 4.350 0.020 0.000 0.263 304 E C 0.259 176.769 176.600 -0.150 0.000 0.995 304 E CA 0.464 56.809 56.400 -0.092 0.000 0.915 304 E CB 0.689 30.358 29.700 -0.053 0.000 0.951 304 E HN 0.598 nan 8.360 nan 0.000 0.449 305 L N 4.014 125.045 121.223 -0.321 0.000 2.575 305 L HA 0.121 4.473 4.340 0.020 0.000 0.228 305 L C 0.997 177.642 176.870 -0.374 0.000 1.075 305 L CA 0.008 54.585 54.840 -0.438 0.000 0.867 305 L CB 0.014 41.646 42.059 -0.711 0.000 1.097 305 L HN 0.602 nan 8.230 nan 0.000 0.485 306 H N -0.651 118.435 119.070 0.026 0.000 2.893 306 H HA 0.297 4.866 4.556 0.021 0.000 0.270 306 H C 1.072 176.413 175.328 0.021 0.000 1.095 306 H CA 0.107 56.169 56.048 0.024 0.000 1.186 306 H CB 0.261 30.037 29.762 0.023 0.000 1.562 306 H HN 0.133 nan 8.280 nan 0.000 0.536 307 G N 0.703 109.551 108.800 0.080 0.000 2.606 307 G HA2 0.130 4.102 3.960 0.020 0.000 0.252 307 G HA3 0.130 4.102 3.960 0.020 0.000 0.252 307 G C 1.071 175.998 174.900 0.045 0.000 1.206 307 G CA -0.404 44.729 45.100 0.055 0.000 0.861 307 G HN 0.241 nan 8.290 nan 0.000 0.561 308 R N -0.487 120.034 120.500 0.035 0.000 2.052 308 R HA 0.020 4.373 4.340 0.020 0.000 0.224 308 R C 1.620 177.927 176.300 0.013 0.000 1.149 308 R CA 0.959 57.077 56.100 0.030 0.000 0.962 308 R CB -0.003 30.314 30.300 0.028 0.000 0.856 308 R HN 0.518 nan 8.270 nan 0.000 0.433 309 E N -0.173 120.026 120.200 -0.002 0.000 2.472 309 E HA -0.000 4.362 4.350 0.020 0.000 0.196 309 E C 0.874 177.439 176.600 -0.060 0.000 1.033 309 E CA 0.844 57.228 56.400 -0.027 0.000 0.886 309 E CB 1.192 30.882 29.700 -0.018 0.000 0.944 309 E HN 0.482 nan 8.360 nan 0.000 0.492 310 T N -1.737 112.790 114.554 -0.045 0.000 3.085 310 T HA 0.163 4.525 4.350 0.020 0.000 0.264 310 T C 0.896 175.553 174.700 -0.073 0.000 1.019 310 T CA -0.534 61.530 62.100 -0.061 0.000 0.910 310 T CB 0.180 69.032 68.868 -0.026 0.000 1.059 310 T HN -0.060 nan 8.240 nan 0.000 0.542 311 R N 1.201 121.663 120.500 -0.062 0.000 2.538 311 R HA 0.370 4.722 4.340 0.020 0.000 0.282 311 R C 1.434 177.693 176.300 -0.069 0.000 1.009 311 R CA 1.527 57.608 56.100 -0.031 0.000 1.063 311 R CB -0.575 29.753 30.300 0.047 0.000 0.945 311 R HN 0.422 nan 8.270 nan 0.000 0.414 312 G N 2.011 110.793 108.800 -0.031 0.000 2.195 312 G HA2 -0.316 3.656 3.960 0.020 0.000 0.246 312 G HA3 -0.316 3.656 3.960 0.020 0.000 0.246 312 G C 0.217 175.078 174.900 -0.066 0.000 0.984 312 G CA 0.024 45.109 45.100 -0.025 0.000 0.633 312 G HN 1.008 nan 8.290 nan 0.000 0.525 313 A N 0.454 123.227 122.820 -0.078 0.000 2.520 313 A HA 0.550 4.882 4.320 0.020 0.000 0.235 313 A C 0.804 178.358 177.584 -0.049 0.000 1.065 313 A CA 1.429 53.430 52.037 -0.059 0.000 0.764 313 A CB 0.183 19.157 19.000 -0.042 0.000 1.002 313 A HN 0.888 nan 8.150 nan 0.000 0.502 314 T N 2.386 116.919 114.554 -0.036 0.000 2.729 314 T HA 0.356 4.718 4.350 0.020 0.000 0.296 314 T C -0.207 174.475 174.700 -0.030 0.000 0.928 314 T CA -0.062 62.010 62.100 -0.047 0.000 1.045 314 T CB -0.244 68.604 68.868 -0.033 0.000 0.902 314 T HN 0.610 nan 8.240 nan 0.000 0.500 315 C N 5.593 124.855 119.300 -0.063 0.000 2.307 315 C HA 0.602 5.074 4.460 0.020 0.000 0.340 315 C C 0.432 175.350 174.990 -0.120 0.000 1.275 315 C CA -1.107 57.886 59.018 -0.040 0.000 1.811 315 C CB -1.140 26.589 27.740 -0.019 0.000 2.372 315 C HN 0.755 nan 8.230 nan 0.000 0.531 316 I N 2.417 122.926 120.570 -0.102 0.000 2.466 316 I HA 0.213 4.395 4.170 0.020 0.000 0.289 316 I C -0.461 175.498 176.117 -0.263 0.000 1.026 316 I CA -0.102 61.005 61.300 -0.323 0.000 1.078 316 I CB 1.631 39.268 38.000 -0.606 0.000 1.249 316 I HN 0.521 nan 8.210 nan 0.000 0.429 317 D N 5.678 125.966 120.400 -0.188 0.000 2.508 317 D HA 0.088 4.740 4.640 0.020 0.000 0.224 317 D C 0.615 176.895 176.300 -0.033 0.000 1.171 317 D CA -0.076 53.918 54.000 -0.010 0.000 1.006 317 D CB 0.258 41.111 40.800 0.088 0.000 1.073 317 D HN 0.398 nan 8.370 nan 0.000 0.513 318 W N 1.321 122.581 121.300 -0.066 0.000 2.425 318 W HA -0.107 4.564 4.660 0.020 0.000 0.277 318 W C 1.044 177.343 176.519 -0.366 0.000 1.231 318 W CA 0.435 57.589 57.345 -0.319 0.000 1.248 318 W CB -0.101 28.891 29.460 -0.779 0.000 1.117 318 W HN 0.476 nan 8.180 nan 0.000 0.568 319 Y N -1.190 119.292 120.300 0.304 0.000 2.527 319 Y HA 0.377 4.940 4.550 0.020 0.000 0.247 319 Y C 1.675 177.671 175.900 0.160 0.000 1.138 319 Y CA -0.555 57.669 58.100 0.207 0.000 1.228 319 Y CB -0.335 38.212 38.460 0.145 0.000 1.252 319 Y HN -0.281 nan 8.280 nan 0.000 0.531 320 G N 1.710 110.662 108.800 0.254 0.000 2.380 320 G HA2 0.298 4.270 3.960 0.020 0.000 0.242 320 G HA3 0.298 4.270 3.960 0.020 0.000 0.242 320 G C 0.339 175.319 174.900 0.135 0.000 1.298 320 G CA 0.160 45.356 45.100 0.160 0.000 0.878 320 G HN 0.175 nan 8.290 nan 0.000 0.542 321 T N -0.170 114.445 114.554 0.102 0.000 2.923 321 T HA 0.396 4.758 4.350 0.020 0.000 0.281 321 T C 1.114 175.845 174.700 0.052 0.000 0.995 321 T CA -0.482 61.667 62.100 0.081 0.000 0.985 321 T CB 1.630 70.543 68.868 0.076 0.000 1.114 321 T HN 0.311 nan 8.240 nan 0.000 0.548 322 E N 0.198 120.424 120.200 0.044 0.000 2.114 322 E HA -0.184 4.178 4.350 0.020 0.000 0.199 322 E C 2.306 178.925 176.600 0.032 0.000 1.008 322 E CA 1.832 58.253 56.400 0.036 0.000 0.810 322 E CB -0.335 29.385 29.700 0.033 0.000 0.739 322 E HN 0.685 nan 8.360 nan 0.000 0.456 323 Q N -0.431 119.388 119.800 0.032 0.000 2.046 323 Q HA -0.112 4.240 4.340 0.020 0.000 0.200 323 Q C 2.321 178.334 176.000 0.022 0.000 0.975 323 Q CA 1.766 57.584 55.803 0.025 0.000 0.836 323 Q CB -0.188 28.565 28.738 0.025 0.000 0.896 323 Q HN 0.382 nan 8.270 nan 0.000 0.428 324 S N 0.390 116.107 115.700 0.029 0.000 2.402 324 S HA -0.103 4.379 4.470 0.020 0.000 0.229 324 S C 2.013 176.615 174.600 0.003 0.000 1.021 324 S CA 0.940 59.155 58.200 0.024 0.000 0.974 324 S CB -0.271 62.956 63.200 0.045 0.000 0.800 324 S HN 0.241 nan 8.310 nan 0.000 0.484 325 M N 1.661 121.261 119.600 -0.001 0.000 2.156 325 M HA 0.085 4.577 4.480 0.020 0.000 0.264 325 M C 2.798 179.086 176.300 -0.020 0.000 1.067 325 M CA 1.323 56.601 55.300 -0.037 0.000 1.131 325 M CB -0.846 31.740 32.600 -0.025 0.000 1.368 325 M HN 0.501 nan 8.290 nan 0.000 0.416 326 A N 1.254 124.078 122.820 0.007 0.000 1.873 326 A HA -0.247 4.086 4.320 0.020 0.000 0.218 326 A C 2.160 179.743 177.584 -0.003 0.000 1.193 326 A CA 2.312 54.355 52.037 0.009 0.000 0.629 326 A CB -0.809 18.198 19.000 0.013 0.000 0.826 326 A HN 0.504 nan 8.150 nan 0.000 0.447 327 K N -0.248 120.149 120.400 -0.004 0.000 2.280 327 K HA -0.107 4.226 4.320 0.020 0.000 0.202 327 K C 1.215 177.806 176.600 -0.015 0.000 1.047 327 K CA 1.605 57.889 56.287 -0.006 0.000 0.942 327 K CB -0.096 32.404 32.500 0.000 0.000 0.739 327 K HN 0.428 nan 8.250 nan 0.000 0.457 328 K N -0.600 119.781 120.400 -0.032 0.000 2.399 328 K HA 0.116 4.449 4.320 0.020 0.000 0.204 328 K C 0.260 176.821 176.600 -0.065 0.000 1.023 328 K CA 0.413 56.669 56.287 -0.052 0.000 1.127 328 K CB 0.953 33.407 32.500 -0.077 0.000 0.856 328 K HN 0.367 nan 8.250 nan 0.000 0.514 329 G N 2.686 111.465 108.800 -0.034 0.000 2.258 329 G HA2 -0.330 3.642 3.960 0.020 0.000 0.274 329 G HA3 -0.330 3.642 3.960 0.020 0.000 0.274 329 G C -0.169 174.735 174.900 0.006 0.000 1.021 329 G CA 0.427 45.527 45.100 0.001 0.000 0.798 329 G HN 0.298 nan 8.290 nan 0.000 0.507 330 R N -1.460 118.968 120.500 -0.120 0.000 2.596 330 R HA 0.719 5.071 4.340 0.020 0.000 0.267 330 R C 0.206 176.596 176.300 0.150 0.000 1.026 330 R CA -0.146 55.778 56.100 -0.294 0.000 1.087 330 R CB 0.911 30.762 30.300 -0.749 0.000 1.132 330 R HN 0.634 nan 8.270 nan 0.000 0.531 331 W N -0.926 120.324 121.300 -0.082 0.000 3.005 331 W HA 0.417 5.089 4.660 0.021 0.000 0.343 331 W C -1.264 175.313 176.519 0.097 0.000 1.243 331 W CA -1.217 56.136 57.345 0.013 0.000 1.186 331 W CB 0.762 30.232 29.460 0.018 0.000 1.453 331 W HN 0.225 nan 8.180 nan 0.000 0.575 332 R N 3.185 123.679 120.500 -0.010 0.000 2.609 332 R HA 0.047 4.399 4.340 0.020 0.000 0.271 332 R C 0.870 177.007 176.300 -0.272 0.000 1.403 332 R CA 0.006 56.000 56.100 -0.176 0.000 1.138 332 R CB -0.178 30.059 30.300 -0.104 0.000 1.142 332 R HN 0.542 nan 8.270 nan 0.000 0.559 333 N N 0.444 118.791 118.700 -0.588 0.000 2.299 333 N HA -0.037 4.715 4.740 0.020 0.000 0.187 333 N C -0.098 175.246 175.510 -0.276 0.000 1.099 333 N CA -0.134 52.631 53.050 -0.476 0.000 0.867 333 N CB 0.491 38.417 38.487 -0.934 0.000 0.974 333 N HN 0.273 nan 8.380 nan 0.000 0.477 334 C N 0.762 119.870 119.300 -0.319 0.000 2.701 334 C HA 0.495 4.967 4.460 0.020 0.000 0.336 334 C C -1.379 173.448 174.990 -0.272 0.000 1.123 334 C CA -1.078 57.767 59.018 -0.288 0.000 1.326 334 C CB 0.420 27.958 27.740 -0.338 0.000 1.833 334 C HN 0.360 nan 8.230 nan 0.000 0.473 335 N N 3.648 122.218 118.700 -0.216 0.000 2.462 335 N HA 0.438 5.190 4.740 0.020 0.000 0.242 335 N C -0.654 174.763 175.510 -0.156 0.000 1.010 335 N CA -0.133 52.805 53.050 -0.186 0.000 0.939 335 N CB 1.227 39.632 38.487 -0.138 0.000 1.127 335 N HN 0.538 nan 8.380 nan 0.000 0.509 336 V N 5.280 125.104 119.914 -0.150 0.000 2.405 336 V HA 0.202 4.335 4.120 0.020 0.000 0.264 336 V C 0.444 176.521 176.094 -0.029 0.000 1.048 336 V CA -0.636 61.606 62.300 -0.098 0.000 0.966 336 V CB 0.150 31.900 31.823 -0.121 0.000 1.015 336 V HN 0.500 nan 8.190 nan 0.000 0.477 337 I N 5.809 126.356 120.570 -0.038 0.000 2.452 337 I HA 0.158 4.340 4.170 0.020 0.000 0.287 337 I C 1.405 177.519 176.117 -0.005 0.000 1.079 337 I CA 0.448 61.733 61.300 -0.026 0.000 1.387 337 I CB 0.809 38.778 38.000 -0.052 0.000 1.404 337 I HN 0.776 nan 8.210 nan 0.000 0.522 338 T N 2.145 116.707 114.554 0.013 0.000 2.959 338 T HA 0.199 4.561 4.350 0.020 0.000 0.254 338 T C 0.581 175.269 174.700 -0.020 0.000 1.003 338 T CA -0.171 61.942 62.100 0.021 0.000 0.950 338 T CB 0.633 69.546 68.868 0.075 0.000 1.090 338 T HN 0.507 nan 8.240 nan 0.000 0.503 339 K N 0.983 121.365 120.400 -0.030 0.000 2.553 339 K HA 0.625 4.957 4.320 0.020 0.000 0.250 339 K C -1.981 174.582 176.600 -0.062 0.000 0.953 339 K CA -0.644 55.611 56.287 -0.052 0.000 0.800 339 K CB 2.715 35.191 32.500 -0.039 0.000 1.243 339 K HN 0.005 nan 8.250 nan 0.000 0.435 340 V N 2.667 122.526 119.914 -0.092 0.000 2.581 340 V HA 0.175 4.307 4.120 0.020 0.000 0.303 340 V C -0.394 175.652 176.094 -0.079 0.000 1.041 340 V CA -0.797 61.445 62.300 -0.096 0.000 0.907 340 V CB 1.703 33.433 31.823 -0.154 0.000 0.994 340 V HN 0.805 nan 8.190 nan 0.000 0.442 341 D N 3.312 123.685 120.400 -0.045 0.000 2.346 341 D HA -0.022 4.630 4.640 0.020 0.000 0.267 341 D C 1.019 177.319 176.300 0.000 0.000 1.320 341 D CA 0.392 54.380 54.000 -0.021 0.000 0.951 341 D CB 0.478 41.274 40.800 -0.006 0.000 1.079 341 D HN 0.603 nan 8.370 nan 0.000 0.509 342 N N 3.644 122.336 118.700 -0.014 0.000 2.120 342 N HA -0.214 4.538 4.740 0.020 0.000 0.188 342 N C 1.467 176.999 175.510 0.036 0.000 1.024 342 N CA 1.482 54.543 53.050 0.018 0.000 0.852 342 N CB 0.091 38.561 38.487 -0.028 0.000 1.003 342 N HN 0.556 nan 8.380 nan 0.000 0.424 343 E N -0.407 119.793 120.200 -0.001 0.000 2.070 343 E HA -0.212 4.151 4.350 0.020 0.000 0.197 343 E C 1.950 178.551 176.600 0.001 0.000 1.004 343 E CA 1.407 57.800 56.400 -0.012 0.000 0.805 343 E CB -0.092 29.604 29.700 -0.007 0.000 0.744 343 E HN 0.432 nan 8.360 nan 0.000 0.451 344 M N -0.501 119.115 119.600 0.026 0.000 2.175 344 M HA -0.104 4.388 4.480 0.020 0.000 0.264 344 M C 2.010 178.349 176.300 0.064 0.000 1.063 344 M CA 0.894 56.214 55.300 0.034 0.000 1.119 344 M CB -0.168 32.452 32.600 0.033 0.000 1.377 344 M HN 0.212 nan 8.290 nan 0.000 0.415 345 F N 1.452 121.353 119.950 -0.080 0.000 2.102 345 F HA -0.206 4.332 4.527 0.018 0.000 0.298 345 F C 1.835 177.567 175.800 -0.112 0.000 1.105 345 F CA 1.633 59.577 58.000 -0.094 0.000 1.239 345 F CB -0.452 38.479 39.000 -0.115 0.000 0.991 345 F HN -0.023 nan 8.300 nan 0.000 0.474 346 L N 0.196 121.234 121.223 -0.308 0.000 2.083 346 L HA -0.236 4.116 4.340 0.020 0.000 0.209 346 L C 2.631 179.413 176.870 -0.147 0.000 1.083 346 L CA 1.757 56.307 54.840 -0.483 0.000 0.752 346 L CB -0.904 40.813 42.059 -0.570 0.000 0.899 346 L HN 0.145 nan 8.230 nan 0.000 0.433 347 K N 0.695 121.051 120.400 -0.073 0.000 2.057 347 K HA -0.183 4.149 4.320 0.020 0.000 0.207 347 K C 2.140 178.720 176.600 -0.034 0.000 1.049 347 K CA 1.390 57.672 56.287 -0.009 0.000 0.931 347 K CB -0.030 32.469 32.500 -0.002 0.000 0.714 347 K HN 0.263 nan 8.250 nan 0.000 0.440 348 A N 1.490 124.262 122.820 -0.080 0.000 1.933 348 A HA -0.114 4.218 4.320 0.020 0.000 0.218 348 A C 2.147 179.656 177.584 -0.125 0.000 1.175 348 A CA 1.155 53.139 52.037 -0.089 0.000 0.628 348 A CB -0.487 18.472 19.000 -0.067 0.000 0.814 348 A HN 0.303 nan 8.150 nan 0.000 0.444 349 L N -1.490 119.612 121.223 -0.202 0.000 2.056 349 L HA -0.139 4.213 4.340 0.020 0.000 0.207 349 L C 2.821 179.678 176.870 -0.021 0.000 1.078 349 L CA 1.387 56.140 54.840 -0.145 0.000 0.749 349 L CB -0.522 41.423 42.059 -0.190 0.000 0.901 349 L HN 0.373 nan 8.230 nan 0.000 0.433 350 R N 0.178 120.711 120.500 0.054 0.000 2.091 350 R HA -0.190 4.162 4.340 0.020 0.000 0.238 350 R C 1.837 178.135 176.300 -0.003 0.000 1.136 350 R CA 1.788 57.908 56.100 0.034 0.000 0.959 350 R CB -0.175 30.171 30.300 0.076 0.000 0.856 350 R HN 0.354 nan 8.270 nan 0.000 0.437 351 D N 0.169 120.560 120.400 -0.014 0.000 2.219 351 D HA -0.110 4.542 4.640 0.020 0.000 0.205 351 D C 1.789 178.067 176.300 -0.037 0.000 0.970 351 D CA 0.842 54.834 54.000 -0.012 0.000 0.851 351 D CB -0.078 40.711 40.800 -0.018 0.000 0.943 351 D HN 0.290 nan 8.370 nan 0.000 0.488 352 I N 0.764 121.282 120.570 -0.087 0.000 2.163 352 I HA -0.240 3.942 4.170 0.020 0.000 0.243 352 I C 2.374 178.405 176.117 -0.143 0.000 1.085 352 I CA 1.025 62.227 61.300 -0.163 0.000 1.347 352 I CB -0.323 37.596 38.000 -0.136 0.000 1.044 352 I HN -0.014 nan 8.210 nan 0.000 0.408 353 V N -2.251 117.656 119.914 -0.011 0.000 3.380 353 V HA -0.020 4.112 4.120 0.020 0.000 0.268 353 V C 1.430 177.656 176.094 0.220 0.000 1.168 353 V CA 1.125 63.504 62.300 0.130 0.000 1.156 353 V CB -0.638 31.227 31.823 0.070 0.000 0.785 353 V HN 0.413 nan 8.190 nan 0.000 0.487 354 E N -0.764 119.517 120.200 0.134 0.000 2.501 354 E HA 0.182 4.544 4.350 0.020 0.000 0.201 354 E C -0.187 176.524 176.600 0.186 0.000 1.016 354 E CA -0.478 56.007 56.400 0.141 0.000 0.920 354 E CB 0.352 30.094 29.700 0.070 0.000 1.023 354 E HN 0.727 nan 8.360 nan 0.000 0.474 355 Y N 1.545 121.875 120.300 0.051 0.000 2.442 355 Y HA 0.139 4.701 4.550 0.019 0.000 0.330 355 Y C -0.527 175.520 175.900 0.245 0.000 1.129 355 Y CA -0.366 57.750 58.100 0.027 0.000 1.365 355 Y CB 0.499 38.815 38.460 -0.240 0.000 1.233 355 Y HN -0.319 nan 8.280 nan 0.000 0.529 356 V N 7.200 126.867 119.914 -0.412 0.000 2.444 356 V HA 0.643 4.775 4.120 0.020 0.000 0.294 356 V C 0.403 176.069 176.094 -0.713 0.000 1.022 356 V CA -0.874 61.211 62.300 -0.358 0.000 0.850 356 V CB 0.679 32.415 31.823 -0.145 0.000 0.992 356 V HN 1.087 nan 8.190 nan 0.000 0.426 357 A N 0.000 122.496 122.820 -0.540 0.000 2.254 357 A HA 0.000 4.332 4.320 0.020 0.000 0.244 357 A CA 0.000 51.827 52.037 -0.350 0.000 0.836 357 A CB 0.000 19.022 19.000 0.037 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486