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 1i80_1_A DATA FIRST_RESID 3 DATA SEQUENCE DPRPDPDELA RRAAQVIADR TGIGEHDVAV VLGSGWLPAV AALGSPTTVL DATA SEQUENCE PQAELPGFVP PTAAGHAGEL LSVPIGAHRV LVLAGRIHAY EGHDLRYVVH DATA SEQUENCE PVRAARAAGA QIMVLTNAAG GLRADLQVGQ PVLISDHLNL TARSPLVGGE DATA SEQUENCE FVDLTDAYSP RLRELARQSD PQLAEGVYAG LPGPHYETPA EIRMLQTLGA DATA SEQUENCE DLVGMSTVHE TIAARAAGAE VLGVSLVTNL AAGITGEPLS HAEVLAAGAA DATA SEQUENCE SATRMGALLA DVIARF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.289 176.300 -0.018 0.000 2.045 3 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 3 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 4 P HA 0.329 nan 4.420 nan 0.000 0.265 4 P C -1.003 176.278 177.300 -0.032 0.000 1.193 4 P CA 0.413 63.496 63.100 -0.027 0.000 0.765 4 P CB 0.622 32.302 31.700 -0.034 0.000 0.823 5 R N 3.112 123.594 120.500 -0.029 0.000 2.437 5 R HA 0.438 4.809 4.340 0.052 0.000 0.310 5 R C -1.740 174.537 176.300 -0.039 0.000 0.955 5 R CA -1.564 54.517 56.100 -0.032 0.000 0.851 5 R CB 0.950 31.238 30.300 -0.021 0.000 1.161 5 R HN 0.512 nan 8.270 nan 0.000 0.446 6 P HA 0.089 nan 4.420 nan 0.000 0.275 6 P C -1.038 176.219 177.300 -0.073 0.000 1.266 6 P CA -0.374 62.686 63.100 -0.065 0.000 0.793 6 P CB 0.646 32.294 31.700 -0.088 0.000 1.074 7 D N -0.284 120.079 120.400 -0.060 0.000 2.274 7 D HA 0.210 4.881 4.640 0.052 0.000 0.239 7 D C -1.679 174.584 176.300 -0.062 0.000 1.104 7 D CA -2.177 51.790 54.000 -0.054 0.000 0.840 7 D CB 1.019 41.798 40.800 -0.035 0.000 1.100 7 D HN 0.005 nan 8.370 nan 0.000 0.477 8 P HA -0.181 nan 4.420 nan 0.000 0.217 8 P C 0.521 177.802 177.300 -0.031 0.000 1.162 8 P CA 1.163 64.222 63.100 -0.067 0.000 0.901 8 P CB 0.218 31.875 31.700 -0.072 0.000 0.793 9 D N -1.193 119.188 120.400 -0.031 0.000 2.144 9 D HA -0.152 4.519 4.640 0.052 0.000 0.200 9 D C 1.918 178.212 176.300 -0.009 0.000 0.978 9 D CA 0.843 54.830 54.000 -0.022 0.000 0.833 9 D CB -0.619 40.167 40.800 -0.023 0.000 0.961 9 D HN 0.245 nan 8.370 nan 0.000 0.470 10 E N 0.769 120.963 120.200 -0.010 0.000 2.077 10 E HA -0.150 4.232 4.350 0.052 0.000 0.193 10 E C 2.106 178.714 176.600 0.013 0.000 0.989 10 E CA 0.408 56.806 56.400 -0.002 0.000 0.800 10 E CB -0.175 29.520 29.700 -0.010 0.000 0.746 10 E HN 0.152 nan 8.360 nan 0.000 0.452 11 L N 0.897 122.127 121.223 0.011 0.000 2.093 11 L HA -0.045 4.326 4.340 0.052 0.000 0.208 11 L C 2.362 179.324 176.870 0.154 0.000 1.085 11 L CA 1.997 56.861 54.840 0.041 0.000 0.755 11 L CB -0.888 41.143 42.059 -0.046 0.000 0.904 11 L HN 0.132 nan 8.230 nan 0.000 0.435 12 A N -0.746 122.145 122.820 0.118 0.000 1.930 12 A HA -0.177 4.174 4.320 0.052 0.000 0.217 12 A C 2.418 180.017 177.584 0.026 0.000 1.175 12 A CA 1.475 53.536 52.037 0.041 0.000 0.627 12 A CB -0.434 18.530 19.000 -0.061 0.000 0.815 12 A HN 0.449 nan 8.150 nan 0.000 0.443 13 R N -1.146 119.369 120.500 0.026 0.000 2.090 13 R HA -0.016 4.356 4.340 0.052 0.000 0.228 13 R C 2.470 178.794 176.300 0.041 0.000 1.110 13 R CA 1.259 57.373 56.100 0.022 0.000 0.973 13 R CB -0.236 30.071 30.300 0.013 0.000 0.869 13 R HN 0.467 nan 8.270 nan 0.000 0.440 14 R N 0.435 120.968 120.500 0.054 0.000 2.092 14 R HA -0.056 4.315 4.340 0.052 0.000 0.231 14 R C 2.186 178.539 176.300 0.088 0.000 1.119 14 R CA 1.342 57.478 56.100 0.060 0.000 0.970 14 R CB -0.142 30.191 30.300 0.054 0.000 0.864 14 R HN 0.188 nan 8.270 nan 0.000 0.440 15 A N 0.502 123.406 122.820 0.140 0.000 1.930 15 A HA -0.088 4.263 4.320 0.052 0.000 0.217 15 A C 2.263 179.921 177.584 0.123 0.000 1.175 15 A CA 1.559 53.718 52.037 0.202 0.000 0.627 15 A CB -0.580 18.658 19.000 0.398 0.000 0.815 15 A HN 0.469 nan 8.150 nan 0.000 0.443 16 A N -0.779 122.088 122.820 0.077 0.000 1.902 16 A HA -0.197 4.154 4.320 0.052 0.000 0.217 16 A C 2.155 179.768 177.584 0.048 0.000 1.181 16 A CA 2.123 54.188 52.037 0.047 0.000 0.623 16 A CB -0.516 18.501 19.000 0.028 0.000 0.818 16 A HN 0.539 nan 8.150 nan 0.000 0.443 17 Q N 0.036 119.864 119.800 0.046 0.000 2.050 17 Q HA -0.115 4.257 4.340 0.052 0.000 0.202 17 Q C 1.877 177.900 176.000 0.038 0.000 0.980 17 Q CA 2.301 58.127 55.803 0.040 0.000 0.840 17 Q CB -0.680 28.079 28.738 0.034 0.000 0.898 17 Q HN 0.336 nan 8.270 nan 0.000 0.424 18 V N 0.553 120.492 119.914 0.041 0.000 2.287 18 V HA -0.278 3.873 4.120 0.052 0.000 0.248 18 V C 2.307 178.413 176.094 0.019 0.000 1.053 18 V CA 1.979 64.296 62.300 0.029 0.000 1.027 18 V CB -0.620 31.222 31.823 0.033 0.000 0.646 18 V HN 0.405 nan 8.190 nan 0.000 0.447 19 I N 0.400 120.981 120.570 0.019 0.000 2.208 19 I HA -0.266 3.935 4.170 0.052 0.000 0.245 19 I C 2.676 178.818 176.117 0.042 0.000 1.097 19 I CA 1.541 62.842 61.300 0.000 0.000 1.363 19 I CB -0.606 37.378 38.000 -0.027 0.000 1.051 19 I HN 0.307 nan 8.210 nan 0.000 0.413 20 A N 0.601 123.458 122.820 0.062 0.000 1.902 20 A HA -0.234 4.117 4.320 0.052 0.000 0.217 20 A C 1.950 179.569 177.584 0.058 0.000 1.181 20 A CA 2.101 54.187 52.037 0.082 0.000 0.623 20 A CB -0.561 18.479 19.000 0.066 0.000 0.818 20 A HN 0.359 nan 8.150 nan 0.000 0.443 21 D N -0.537 119.886 120.400 0.039 0.000 2.097 21 D HA -0.099 4.572 4.640 0.052 0.000 0.197 21 D C 2.123 178.438 176.300 0.025 0.000 0.984 21 D CA 0.873 54.889 54.000 0.028 0.000 0.826 21 D CB -0.345 40.468 40.800 0.021 0.000 0.973 21 D HN 0.206 nan 8.370 nan 0.000 0.460 22 R N 0.339 120.852 120.500 0.021 0.000 2.115 22 R HA -0.039 4.332 4.340 0.052 0.000 0.230 22 R C 2.213 178.528 176.300 0.025 0.000 1.111 22 R CA 1.332 57.440 56.100 0.013 0.000 0.976 22 R CB -1.023 29.274 30.300 -0.005 0.000 0.870 22 R HN 0.382 nan 8.270 nan 0.000 0.445 23 T N -3.896 110.687 114.554 0.049 0.000 3.057 23 T HA 0.171 4.552 4.350 0.052 0.000 0.254 23 T C 1.398 176.134 174.700 0.061 0.000 1.094 23 T CA 0.726 62.871 62.100 0.075 0.000 1.088 23 T CB 0.423 69.389 68.868 0.164 0.000 0.934 23 T HN 0.353 nan 8.240 nan 0.000 0.497 24 G N 1.614 110.443 108.800 0.048 0.000 2.168 24 G HA2 -0.181 3.811 3.960 0.052 0.000 0.263 24 G HA3 -0.181 3.811 3.960 0.052 0.000 0.263 24 G C -0.041 174.871 174.900 0.019 0.000 0.977 24 G CA 0.191 45.308 45.100 0.028 0.000 0.659 24 G HN 0.578 nan 8.290 nan 0.000 0.533 25 I N 1.349 121.939 120.570 0.034 0.000 2.362 25 I HA 0.405 4.607 4.170 0.052 0.000 0.289 25 I C 1.815 177.939 176.117 0.010 0.000 0.994 25 I CA -0.049 61.236 61.300 -0.024 0.000 1.158 25 I CB 0.467 38.371 38.000 -0.159 0.000 1.315 25 I HN 0.055 nan 8.210 nan 0.000 0.451 26 G N 5.893 114.689 108.800 -0.007 0.000 2.469 26 G HA2 -0.132 3.859 3.960 0.052 0.000 0.219 26 G HA3 -0.132 3.859 3.960 0.052 0.000 0.219 26 G C 0.531 175.455 174.900 0.040 0.000 1.150 26 G CA 0.617 45.727 45.100 0.016 0.000 0.763 26 G HN 0.658 nan 8.290 nan 0.000 0.561 27 E N -1.817 118.390 120.200 0.011 0.000 2.392 27 E HA 0.409 4.790 4.350 0.052 0.000 0.279 27 E C -1.644 174.948 176.600 -0.014 0.000 0.964 27 E CA -0.709 55.727 56.400 0.061 0.000 0.777 27 E CB 1.742 31.466 29.700 0.040 0.000 1.249 27 E HN 0.284 nan 8.360 nan 0.000 0.449 28 H N 0.242 119.328 119.070 0.026 0.000 2.567 28 H HA 0.258 4.846 4.556 0.053 0.000 0.345 28 H C -0.029 175.322 175.328 0.039 0.000 1.169 28 H CA -0.351 55.718 56.048 0.036 0.000 1.227 28 H CB 1.233 31.012 29.762 0.029 0.000 1.607 28 H HN 0.433 nan 8.280 nan 0.000 0.534 29 D N 0.413 120.907 120.400 0.156 0.000 2.379 29 D HA 0.092 4.763 4.640 0.052 0.000 0.218 29 D C -0.182 176.152 176.300 0.056 0.000 1.006 29 D CA 0.713 54.779 54.000 0.110 0.000 0.893 29 D CB 1.091 42.001 40.800 0.184 0.000 1.019 29 D HN 0.055 nan 8.370 nan 0.000 0.503 30 V N 0.359 120.319 119.914 0.077 0.000 3.049 30 V HA 0.693 4.845 4.120 0.052 0.000 0.309 30 V C -1.037 175.093 176.094 0.061 0.000 1.148 30 V CA -1.098 61.229 62.300 0.045 0.000 0.990 30 V CB 2.277 34.130 31.823 0.049 0.000 1.039 30 V HN 0.119 nan 8.190 nan 0.000 0.430 31 A N 2.428 125.266 122.820 0.030 0.000 2.371 31 A HA 0.918 5.269 4.320 0.052 0.000 0.311 31 A C -1.311 176.279 177.584 0.011 0.000 1.068 31 A CA -0.585 51.459 52.037 0.012 0.000 0.744 31 A CB 1.929 20.919 19.000 -0.018 0.000 1.239 31 A HN 0.750 nan 8.150 nan 0.000 0.435 32 V N 2.471 122.389 119.914 0.007 0.000 2.487 32 V HA 0.439 4.591 4.120 0.052 0.000 0.298 32 V C -0.474 175.599 176.094 -0.034 0.000 1.028 32 V CA -0.558 61.738 62.300 -0.007 0.000 0.860 32 V CB 1.619 33.451 31.823 0.014 0.000 0.991 32 V HN 0.648 nan 8.190 nan 0.000 0.427 33 V N 6.467 126.337 119.914 -0.074 0.000 2.347 33 V HA 0.403 4.554 4.120 0.052 0.000 0.280 33 V C 0.025 176.024 176.094 -0.158 0.000 1.021 33 V CA -0.444 61.802 62.300 -0.091 0.000 0.847 33 V CB 1.426 33.189 31.823 -0.099 0.000 0.990 33 V HN 0.639 nan 8.190 nan 0.000 0.444 34 L N 4.703 125.857 121.223 -0.116 0.000 2.331 34 L HA 0.494 4.866 4.340 0.052 0.000 0.278 34 L C 1.231 177.988 176.870 -0.189 0.000 1.106 34 L CA 0.116 54.862 54.840 -0.156 0.000 0.824 34 L CB 0.759 42.830 42.059 0.021 0.000 1.142 34 L HN 0.753 nan 8.230 nan 0.000 0.443 35 G N 1.626 110.124 108.800 -0.502 0.000 2.634 35 G HA2 0.265 4.257 3.960 0.052 0.000 0.255 35 G HA3 0.265 4.257 3.960 0.052 0.000 0.255 35 G C 0.054 175.031 174.900 0.129 0.000 1.205 35 G CA -0.463 44.456 45.100 -0.301 0.000 0.884 35 G HN 0.683 nan 8.290 nan 0.000 0.549 36 S N -0.876 114.985 115.700 0.268 0.000 2.549 36 S HA 0.450 4.951 4.470 0.052 0.000 0.283 36 S C 1.401 176.250 174.600 0.414 0.000 1.320 36 S CA 0.440 58.841 58.200 0.335 0.000 1.058 36 S CB 1.079 64.481 63.200 0.337 0.000 0.882 36 S HN 2.368 nan 8.310 nan 0.000 0.498 37 G N 2.296 111.280 108.800 0.306 0.000 2.268 37 G HA2 -0.251 3.740 3.960 0.052 0.000 0.240 37 G HA3 -0.251 3.740 3.960 0.052 0.000 0.240 37 G C 0.308 175.329 174.900 0.201 0.000 1.010 37 G CA 0.243 45.465 45.100 0.203 0.000 0.618 37 G HN 0.740 nan 8.290 nan 0.000 0.516 38 W N 0.736 122.070 121.300 0.056 0.000 3.180 38 W HA 0.602 5.284 4.660 0.037 0.000 0.254 38 W C 2.071 178.612 176.519 0.037 0.000 1.318 38 W CA 0.298 57.668 57.345 0.043 0.000 1.608 38 W CB -0.426 29.062 29.460 0.048 0.000 1.124 38 W HN 0.291 nan 8.180 nan 0.000 0.694 39 L N 2.298 123.665 121.223 0.239 0.000 2.013 39 L HA -0.152 4.219 4.340 0.052 0.000 0.212 39 L C -0.186 176.747 176.870 0.104 0.000 1.073 39 L CA 2.059 56.990 54.840 0.151 0.000 0.753 39 L CB -1.699 40.429 42.059 0.115 0.000 0.890 39 L HN -0.194 nan 8.230 nan 0.000 0.432 40 P HA -0.039 nan 4.420 nan 0.000 0.239 40 P C 0.666 177.988 177.300 0.037 0.000 1.184 40 P CA 1.154 64.278 63.100 0.040 0.000 0.760 40 P CB -0.020 31.688 31.700 0.014 0.000 0.884 41 A N -0.461 122.400 122.820 0.069 0.000 2.238 41 A HA 0.113 4.465 4.320 0.052 0.000 0.210 41 A C 2.110 179.747 177.584 0.088 0.000 1.179 41 A CA 0.201 52.280 52.037 0.069 0.000 0.827 41 A CB -0.894 18.166 19.000 0.101 0.000 0.856 41 A HN 0.004 nan 8.150 nan 0.000 0.488 42 V N 0.388 120.356 119.914 0.090 0.000 2.252 42 V HA -0.341 3.810 4.120 0.052 0.000 0.249 42 V C 3.068 179.194 176.094 0.052 0.000 1.056 42 V CA 2.191 64.535 62.300 0.075 0.000 1.022 42 V CB -1.324 30.535 31.823 0.061 0.000 0.641 42 V HN 0.584 nan 8.190 nan 0.000 0.445 43 A N 0.053 122.897 122.820 0.040 0.000 1.948 43 A HA -0.177 4.175 4.320 0.052 0.000 0.220 43 A C 2.385 179.985 177.584 0.027 0.000 1.177 43 A CA 2.250 54.304 52.037 0.028 0.000 0.636 43 A CB -0.822 18.191 19.000 0.020 0.000 0.815 43 A HN 0.653 nan 8.150 nan 0.000 0.449 44 A N -0.555 122.282 122.820 0.028 0.000 2.070 44 A HA 0.037 4.388 4.320 0.052 0.000 0.220 44 A C 2.051 179.652 177.584 0.030 0.000 1.159 44 A CA 1.270 53.321 52.037 0.023 0.000 0.656 44 A CB -0.516 18.495 19.000 0.019 0.000 0.800 44 A HN 0.500 nan 8.150 nan 0.000 0.453 45 L N -1.583 119.666 121.223 0.042 0.000 2.141 45 L HA 0.156 4.527 4.340 0.052 0.000 0.209 45 L C 1.328 178.218 176.870 0.034 0.000 1.094 45 L CA 0.747 55.614 54.840 0.044 0.000 0.763 45 L CB -0.511 41.582 42.059 0.057 0.000 0.908 45 L HN 0.613 nan 8.230 nan 0.000 0.437 46 G N -1.794 107.024 108.800 0.030 0.000 2.359 46 G HA2 -0.044 3.947 3.960 0.052 0.000 0.314 46 G HA3 -0.044 3.947 3.960 0.052 0.000 0.314 46 G C -1.144 173.771 174.900 0.025 0.000 1.364 46 G CA -0.840 44.275 45.100 0.025 0.000 0.978 46 G HN -0.179 nan 8.290 nan 0.000 0.615 47 S N 2.077 117.790 115.700 0.021 0.000 2.481 47 S HA 0.538 5.039 4.470 0.052 0.000 0.276 47 S C -2.141 172.474 174.600 0.024 0.000 1.247 47 S CA -0.474 57.738 58.200 0.019 0.000 1.053 47 S CB 1.125 64.333 63.200 0.014 0.000 0.925 47 S HN 0.515 nan 8.310 nan 0.000 0.491 48 P HA 0.188 nan 4.420 nan 0.000 0.276 48 P C 0.876 178.192 177.300 0.026 0.000 1.230 48 P CA -0.404 62.714 63.100 0.029 0.000 0.776 48 P CB 0.638 32.352 31.700 0.023 0.000 0.888 49 T N -1.688 112.887 114.554 0.034 0.000 3.051 49 T HA 0.118 4.500 4.350 0.052 0.000 0.255 49 T C 0.433 175.150 174.700 0.028 0.000 1.085 49 T CA 0.607 62.724 62.100 0.029 0.000 1.109 49 T CB -0.217 68.670 68.868 0.031 0.000 0.921 49 T HN 0.361 nan 8.240 nan 0.000 0.488 50 T N 1.126 115.700 114.554 0.034 0.000 2.982 50 T HA 0.620 5.001 4.350 0.052 0.000 0.321 50 T C -1.579 173.127 174.700 0.010 0.000 1.229 50 T CA -0.628 61.486 62.100 0.024 0.000 1.044 50 T CB 2.456 71.345 68.868 0.035 0.000 1.184 50 T HN 0.056 nan 8.240 nan 0.000 0.477 51 V N 4.032 123.944 119.914 -0.003 0.000 2.623 51 V HA 0.766 4.917 4.120 0.052 0.000 0.304 51 V C -1.271 174.804 176.094 -0.031 0.000 1.054 51 V CA -0.969 61.321 62.300 -0.018 0.000 0.882 51 V CB 1.418 33.233 31.823 -0.012 0.000 1.002 51 V HN 0.804 nan 8.190 nan 0.000 0.424 52 L N 3.201 124.390 121.223 -0.055 0.000 2.445 52 L HA 0.861 5.232 4.340 0.052 0.000 0.262 52 L C -3.071 173.741 176.870 -0.097 0.000 0.974 52 L CA -2.173 52.626 54.840 -0.068 0.000 0.822 52 L CB 1.504 43.517 42.059 -0.077 0.000 1.339 52 L HN 0.257 nan 8.230 nan 0.000 0.409 53 P HA 0.188 nan 4.420 nan 0.000 0.267 53 P C -0.028 177.185 177.300 -0.144 0.000 1.205 53 P CA -0.048 63.003 63.100 -0.082 0.000 0.765 53 P CB 0.666 32.359 31.700 -0.013 0.000 0.828 54 Q N 2.563 122.260 119.800 -0.172 0.000 2.291 54 Q HA -0.151 4.220 4.340 0.052 0.000 0.206 54 Q C 1.879 177.774 176.000 -0.175 0.000 0.976 54 Q CA 1.447 57.066 55.803 -0.306 0.000 0.875 54 Q CB -0.327 28.310 28.738 -0.168 0.000 0.927 54 Q HN 0.554 nan 8.270 nan 0.000 0.450 55 A N 1.058 123.852 122.820 -0.044 0.000 2.067 55 A HA -0.167 4.184 4.320 0.052 0.000 0.219 55 A C 1.343 178.925 177.584 -0.004 0.000 1.158 55 A CA 1.012 53.061 52.037 0.019 0.000 0.661 55 A CB -0.094 18.951 19.000 0.074 0.000 0.801 55 A HN 0.301 nan 8.150 nan 0.000 0.452 56 E N -0.647 119.524 120.200 -0.047 0.000 2.437 56 E HA 0.249 4.630 4.350 0.052 0.000 0.189 56 E C -0.783 175.782 176.600 -0.058 0.000 1.054 56 E CA -0.189 56.188 56.400 -0.040 0.000 0.874 56 E CB 0.084 29.761 29.700 -0.038 0.000 1.011 56 E HN 0.523 nan 8.360 nan 0.000 0.474 57 L N 2.455 123.621 121.223 -0.094 0.000 2.341 57 L HA 0.411 4.782 4.340 0.052 0.000 0.278 57 L C -2.239 174.736 176.870 0.175 0.000 1.005 57 L CA -2.552 52.254 54.840 -0.057 0.000 0.818 57 L CB 1.386 43.174 42.059 -0.452 0.000 1.259 57 L HN -0.170 nan 8.230 nan 0.000 0.418 58 P HA 0.050 nan 4.420 nan 0.000 0.268 58 P C 0.751 178.158 177.300 0.178 0.000 1.205 58 P CA 0.629 63.827 63.100 0.163 0.000 0.771 58 P CB 1.254 33.017 31.700 0.105 0.000 0.858 59 G N 2.103 110.878 108.800 -0.041 0.000 2.234 59 G HA2 -0.347 3.644 3.960 0.052 0.000 0.260 59 G HA3 -0.347 3.644 3.960 0.052 0.000 0.260 59 G C 0.677 175.304 174.900 -0.455 0.000 0.987 59 G CA 0.123 44.930 45.100 -0.488 0.000 0.625 59 G HN 0.418 nan 8.290 nan 0.000 0.532 60 F N 0.619 120.511 119.950 -0.097 0.000 2.234 60 F HA 0.319 4.876 4.527 0.049 0.000 0.296 60 F C 1.529 177.378 175.800 0.082 0.000 1.089 60 F CA 1.259 59.309 58.000 0.084 0.000 1.343 60 F CB 0.236 39.298 39.000 0.102 0.000 1.040 60 F HN 0.107 nan 8.300 nan 0.000 0.498 61 V N 2.181 122.217 119.914 0.202 0.000 2.448 61 V HA 0.317 4.468 4.120 0.052 0.000 0.295 61 V C -2.098 173.892 176.094 -0.172 0.000 1.025 61 V CA -2.135 60.149 62.300 -0.027 0.000 0.859 61 V CB 1.320 33.141 31.823 -0.002 0.000 0.988 61 V HN -0.145 nan 8.190 nan 0.000 0.431 62 P HA 0.201 nan 4.420 nan 0.000 0.271 62 P C -2.029 175.108 177.300 -0.271 0.000 1.218 62 P CA -1.117 61.531 63.100 -0.755 0.000 0.780 62 P CB 0.745 31.659 31.700 -1.309 0.000 0.901 63 P HA -0.184 nan 4.420 nan 0.000 0.214 63 P C 1.398 178.673 177.300 -0.041 0.000 1.162 63 P CA 1.969 65.044 63.100 -0.042 0.000 0.879 63 P CB -0.554 31.147 31.700 0.002 0.000 0.786 64 T N -0.010 114.528 114.554 -0.027 0.000 2.504 64 T HA 0.016 4.397 4.350 0.052 0.000 0.243 64 T C 1.310 176.013 174.700 0.005 0.000 1.206 64 T CA 0.679 62.779 62.100 0.000 0.000 1.356 64 T CB -1.566 67.317 68.868 0.026 0.000 0.910 64 T HN 0.247 nan 8.240 nan 0.000 0.393 65 A N 2.004 124.857 122.820 0.055 0.000 2.565 65 A HA 0.573 4.924 4.320 0.052 0.000 0.237 65 A C 0.545 178.136 177.584 0.013 0.000 1.053 65 A CA 0.051 52.143 52.037 0.091 0.000 0.755 65 A CB -0.879 18.297 19.000 0.294 0.000 0.980 65 A HN 1.364 nan 8.150 nan 0.000 0.506 66 A N 1.147 123.977 122.820 0.018 0.000 3.136 66 A HA 0.969 5.320 4.320 0.052 0.000 0.299 66 A C 0.638 178.239 177.584 0.029 0.000 1.197 66 A CA 0.201 52.238 52.037 0.000 0.000 0.640 66 A CB 0.092 19.083 19.000 -0.015 0.000 1.440 66 A HN 2.499 nan 8.150 nan 0.000 0.614 67 G N -1.444 107.374 108.800 0.030 0.000 2.535 67 G HA2 0.266 4.257 3.960 0.052 0.000 0.095 67 G HA3 0.266 4.257 3.960 0.052 0.000 0.095 67 G C -0.232 174.728 174.900 0.101 0.000 2.409 67 G CA 0.490 45.621 45.100 0.052 0.000 1.254 67 G HN 1.632 nan 8.290 nan 0.000 0.367 68 H N 0.376 119.454 119.070 0.012 0.000 3.319 68 H HA 0.515 5.107 4.556 0.060 0.000 0.315 68 H C 0.185 175.522 175.328 0.017 0.000 1.434 68 H CA -0.314 55.740 56.048 0.011 0.000 1.602 68 H CB 0.711 30.482 29.762 0.015 0.000 2.265 68 H HN 0.882 nan 8.280 nan 0.000 0.368 69 A N 2.943 125.838 122.820 0.125 0.000 2.262 69 A HA 0.575 4.927 4.320 0.052 0.000 0.273 69 A C 1.120 178.663 177.584 -0.070 0.000 1.202 69 A CA 0.431 52.487 52.037 0.031 0.000 0.811 69 A CB -0.023 19.009 19.000 0.053 0.000 1.159 69 A HN 0.708 nan 8.150 nan 0.000 0.505 70 G N -1.475 107.301 108.800 -0.039 0.000 2.735 70 G HA2 0.517 4.508 3.960 0.052 0.000 0.192 70 G HA3 0.517 4.508 3.960 0.052 0.000 0.192 70 G C -0.209 174.635 174.900 -0.093 0.000 1.547 70 G CA -0.161 44.898 45.100 -0.068 0.000 1.080 70 G HN 0.787 nan 8.290 nan 0.000 0.569 71 E N -1.747 118.410 120.200 -0.071 0.000 2.433 71 E HA 0.562 4.943 4.350 0.052 0.000 0.273 71 E C -1.478 175.073 176.600 -0.081 0.000 0.950 71 E CA -0.745 55.602 56.400 -0.087 0.000 0.796 71 E CB 2.765 32.424 29.700 -0.069 0.000 1.330 71 E HN 0.300 nan 8.360 nan 0.000 0.455 72 L N 1.911 123.068 121.223 -0.109 0.000 2.381 72 L HA 0.471 4.842 4.340 0.052 0.000 0.274 72 L C -1.941 174.885 176.870 -0.074 0.000 0.988 72 L CA -0.771 54.007 54.840 -0.104 0.000 0.824 72 L CB 0.745 42.693 42.059 -0.185 0.000 1.263 72 L HN 0.389 nan 8.230 nan 0.000 0.410 73 L N 3.607 124.804 121.223 -0.043 0.000 2.342 73 L HA 0.567 4.938 4.340 0.052 0.000 0.271 73 L C 0.056 176.928 176.870 0.003 0.000 1.008 73 L CA -0.257 54.574 54.840 -0.015 0.000 0.818 73 L CB 1.901 43.964 42.059 0.006 0.000 1.296 73 L HN 0.513 nan 8.230 nan 0.000 0.427 74 S N 1.255 116.983 115.700 0.046 0.000 2.438 74 S HA 0.785 5.286 4.470 0.052 0.000 0.316 74 S C -0.869 173.799 174.600 0.113 0.000 1.084 74 S CA -0.447 57.838 58.200 0.141 0.000 1.107 74 S CB 0.423 63.762 63.200 0.231 0.000 0.981 74 S HN 0.342 nan 8.310 nan 0.000 0.466 75 V N 7.959 127.944 119.914 0.120 0.000 2.531 75 V HA 0.572 4.723 4.120 0.052 0.000 0.301 75 V C -2.324 173.821 176.094 0.084 0.000 1.034 75 V CA -1.963 60.386 62.300 0.082 0.000 0.865 75 V CB 2.045 33.907 31.823 0.066 0.000 0.995 75 V HN 0.718 nan 8.190 nan 0.000 0.424 76 P HA 0.486 nan 4.420 nan 0.000 0.287 76 P C -0.961 176.369 177.300 0.050 0.000 1.281 76 P CA -0.103 63.025 63.100 0.047 0.000 0.781 76 P CB 1.246 32.959 31.700 0.021 0.000 0.903 77 I N 2.816 123.430 120.570 0.073 0.000 2.476 77 I HA 0.385 4.586 4.170 0.052 0.000 0.281 77 I C 1.086 177.245 176.117 0.071 0.000 1.040 77 I CA -0.294 61.047 61.300 0.068 0.000 1.094 77 I CB 1.431 39.478 38.000 0.080 0.000 1.219 77 I HN 0.623 nan 8.210 nan 0.000 0.450 78 G N 4.938 113.746 108.800 0.014 0.000 2.556 78 G HA2 -0.311 3.680 3.960 0.052 0.000 0.283 78 G HA3 -0.311 3.680 3.960 0.052 0.000 0.283 78 G C 0.669 175.506 174.900 -0.105 0.000 1.177 78 G CA 0.346 45.423 45.100 -0.038 0.000 0.978 78 G HN 0.890 nan 8.290 nan 0.000 0.554 79 A N 0.146 122.804 122.820 -0.271 0.000 2.337 79 A HA 0.475 4.826 4.320 0.052 0.000 0.227 79 A C 0.757 178.133 177.584 -0.347 0.000 1.259 79 A CA 0.765 52.623 52.037 -0.299 0.000 0.870 79 A CB -0.301 18.509 19.000 -0.315 0.000 0.927 79 A HN 0.662 nan 8.150 nan 0.000 0.497 80 H N -0.015 119.065 119.070 0.017 0.000 2.533 80 H HA 0.433 5.020 4.556 0.052 0.000 0.343 80 H C -0.332 175.006 175.328 0.017 0.000 1.160 80 H CA -0.572 55.493 56.048 0.029 0.000 1.218 80 H CB 0.903 30.703 29.762 0.064 0.000 1.566 80 H HN 0.055 nan 8.280 nan 0.000 0.522 81 R N 1.985 122.569 120.500 0.140 0.000 2.246 81 R HA 0.324 4.696 4.340 0.052 0.000 0.332 81 R C -0.935 175.481 176.300 0.194 0.000 0.974 81 R CA -0.675 55.453 56.100 0.046 0.000 0.837 81 R CB 0.985 31.161 30.300 -0.206 0.000 1.145 81 R HN 0.288 nan 8.270 nan 0.000 0.467 82 V N 5.449 125.502 119.914 0.231 0.000 2.435 82 V HA 0.408 4.559 4.120 0.052 0.000 0.290 82 V C 0.495 176.709 176.094 0.199 0.000 1.030 82 V CA -0.843 61.585 62.300 0.213 0.000 0.881 82 V CB 2.089 33.990 31.823 0.130 0.000 0.983 82 V HN 0.531 nan 8.190 nan 0.000 0.445 83 L N 5.049 126.328 121.223 0.092 0.000 2.265 83 L HA 0.506 4.878 4.340 0.052 0.000 0.288 83 L C -0.568 176.297 176.870 -0.009 0.000 1.058 83 L CA -0.428 54.379 54.840 -0.056 0.000 0.809 83 L CB 1.506 43.465 42.059 -0.168 0.000 1.179 83 L HN 0.397 nan 8.230 nan 0.000 0.429 84 V N 5.668 125.579 119.914 -0.006 0.000 2.378 84 V HA 0.333 4.485 4.120 0.052 0.000 0.288 84 V C 0.066 176.158 176.094 -0.002 0.000 1.016 84 V CA -0.460 61.845 62.300 0.007 0.000 0.840 84 V CB 1.760 33.599 31.823 0.025 0.000 0.994 84 V HN 0.522 nan 8.190 nan 0.000 0.431 85 L N 4.806 126.031 121.223 0.004 0.000 2.270 85 L HA 0.614 4.986 4.340 0.052 0.000 0.286 85 L C 0.670 177.548 176.870 0.013 0.000 1.059 85 L CA -0.236 54.614 54.840 0.016 0.000 0.839 85 L CB 1.124 43.206 42.059 0.038 0.000 1.221 85 L HN 0.738 nan 8.230 nan 0.000 0.431 86 A N 3.645 126.473 122.820 0.013 0.000 2.621 86 A HA 0.718 5.069 4.320 0.052 0.000 0.329 86 A C 0.586 178.183 177.584 0.021 0.000 1.458 86 A CA 0.120 52.171 52.037 0.024 0.000 1.052 86 A CB -0.082 18.931 19.000 0.021 0.000 1.142 86 A HN 0.843 nan 8.150 nan 0.000 0.523 87 G N 1.948 110.766 108.800 0.030 0.000 2.697 87 G HA2 0.451 4.442 3.960 0.052 0.000 0.684 87 G HA3 0.451 4.442 3.960 0.052 0.000 0.684 87 G C -0.891 174.018 174.900 0.016 0.000 1.274 87 G CA -0.470 44.649 45.100 0.032 0.000 0.806 87 G HN 1.644 nan 8.290 nan 0.000 0.644 88 R N -0.357 120.129 120.500 -0.024 0.000 2.741 88 R HA 0.811 5.182 4.340 0.052 0.000 0.274 88 R C -0.584 175.606 176.300 -0.183 0.000 1.029 88 R CA -0.739 55.301 56.100 -0.099 0.000 0.880 88 R CB 0.710 30.898 30.300 -0.186 0.000 1.264 88 R HN 1.715 nan 8.270 nan 0.000 0.465 89 I N -2.318 118.119 120.570 -0.221 0.000 2.530 89 I HA 0.623 4.825 4.170 0.052 0.000 0.297 89 I C -0.861 175.029 176.117 -0.379 0.000 1.011 89 I CA -0.590 60.586 61.300 -0.207 0.000 1.107 89 I CB 1.885 39.844 38.000 -0.068 0.000 1.285 89 I HN 0.595 nan 8.210 nan 0.000 0.436 90 H N 3.361 122.261 119.070 -0.283 0.000 2.595 90 H HA 0.703 5.285 4.556 0.044 0.000 0.346 90 H C 0.931 176.031 175.328 -0.379 0.000 1.181 90 H CA -0.161 55.629 56.048 -0.429 0.000 1.242 90 H CB 1.975 31.175 29.762 -0.936 0.000 1.652 90 H HN 0.813 nan 8.280 nan 0.000 0.548 91 A N 1.396 124.168 122.820 -0.080 0.000 1.940 91 A HA -0.248 4.103 4.320 0.052 0.000 0.219 91 A C 1.663 179.235 177.584 -0.020 0.000 1.176 91 A CA 1.953 53.983 52.037 -0.010 0.000 0.631 91 A CB -1.145 17.911 19.000 0.095 0.000 0.814 91 A HN 0.851 nan 8.150 nan 0.000 0.446 92 Y N -0.259 120.077 120.300 0.059 0.000 2.569 92 Y HA 0.026 4.602 4.550 0.044 0.000 0.293 92 Y C 1.482 177.362 175.900 -0.033 0.000 1.144 92 Y CA 0.872 58.966 58.100 -0.010 0.000 1.321 92 Y CB -1.022 37.402 38.460 -0.060 0.000 0.982 92 Y HN 0.425 nan 8.280 nan 0.000 0.558 93 E N 0.492 120.693 120.200 0.002 0.000 2.418 93 E HA 0.086 4.467 4.350 0.052 0.000 0.197 93 E C 1.751 178.194 176.600 -0.262 0.000 1.026 93 E CA 0.613 57.007 56.400 -0.011 0.000 0.862 93 E CB -0.321 29.391 29.700 0.020 0.000 0.799 93 E HN 0.762 nan 8.360 nan 0.000 0.518 94 G N 1.059 109.740 108.800 -0.198 0.000 2.175 94 G HA2 -0.251 3.740 3.960 0.052 0.000 0.244 94 G HA3 -0.251 3.740 3.960 0.052 0.000 0.244 94 G C -0.147 174.576 174.900 -0.295 0.000 0.982 94 G CA 0.252 45.206 45.100 -0.243 0.000 0.641 94 G HN 0.394 nan 8.290 nan 0.000 0.527 95 H N 0.110 119.164 119.070 -0.026 0.000 2.495 95 H HA 0.533 5.118 4.556 0.049 0.000 0.350 95 H C 0.304 175.667 175.328 0.059 0.000 1.202 95 H CA -0.149 55.889 56.048 -0.016 0.000 1.322 95 H CB 0.829 30.511 29.762 -0.133 0.000 1.544 95 H HN 0.229 nan 8.280 nan 0.000 0.565 96 D N 0.337 120.904 120.400 0.278 0.000 2.478 96 D HA -0.081 4.590 4.640 0.052 0.000 0.234 96 D C 0.951 177.327 176.300 0.125 0.000 1.154 96 D CA 0.200 54.297 54.000 0.161 0.000 0.874 96 D CB 0.752 41.637 40.800 0.143 0.000 1.198 96 D HN 0.437 nan 8.370 nan 0.000 0.455 97 L N 2.939 124.154 121.223 -0.013 0.000 2.353 97 L HA -0.125 4.247 4.340 0.052 0.000 0.220 97 L C 2.503 179.331 176.870 -0.070 0.000 1.133 97 L CA 0.497 55.289 54.840 -0.080 0.000 0.798 97 L CB -0.480 41.430 42.059 -0.248 0.000 0.922 97 L HN 0.561 nan 8.230 nan 0.000 0.445 98 R N 0.146 120.586 120.500 -0.100 0.000 2.117 98 R HA -0.221 4.150 4.340 0.052 0.000 0.243 98 R C 2.160 178.321 176.300 -0.231 0.000 1.143 98 R CA 1.934 57.911 56.100 -0.205 0.000 0.968 98 R CB -0.320 29.780 30.300 -0.332 0.000 0.863 98 R HN 0.350 nan 8.270 nan 0.000 0.444 99 Y N -0.574 119.669 120.300 -0.095 0.000 2.373 99 Y HA -0.129 4.454 4.550 0.054 0.000 0.293 99 Y C 2.358 178.193 175.900 -0.107 0.000 1.129 99 Y CA 0.706 58.733 58.100 -0.122 0.000 1.226 99 Y CB 0.011 38.391 38.460 -0.134 0.000 1.000 99 Y HN -0.153 nan 8.280 nan 0.000 0.549 100 V N -0.387 119.559 119.914 0.053 0.000 2.358 100 V HA -0.227 3.924 4.120 0.052 0.000 0.246 100 V C 2.037 178.104 176.094 -0.044 0.000 1.047 100 V CA 1.921 64.214 62.300 -0.011 0.000 1.035 100 V CB -0.630 31.195 31.823 0.003 0.000 0.658 100 V HN 0.441 nan 8.190 nan 0.000 0.452 101 V N -2.381 117.502 119.914 -0.051 0.000 3.647 101 V HA 0.107 4.258 4.120 0.052 0.000 0.279 101 V C 2.138 178.157 176.094 -0.125 0.000 1.314 101 V CA 1.117 63.372 62.300 -0.075 0.000 1.125 101 V CB -0.916 30.874 31.823 -0.056 0.000 0.907 101 V HN 0.604 nan 8.190 nan 0.000 0.434 102 H N 2.508 121.429 119.070 -0.248 0.000 2.352 102 H HA -0.004 4.582 4.556 0.050 0.000 0.299 102 H C -0.288 174.790 175.328 -0.416 0.000 1.097 102 H CA 2.752 58.587 56.048 -0.354 0.000 1.311 102 H CB -1.210 28.267 29.762 -0.475 0.000 1.377 102 H HN 0.378 nan 8.280 nan 0.000 0.504 103 P HA -0.171 nan 4.420 nan 0.000 0.215 103 P C 1.774 178.910 177.300 -0.272 0.000 1.153 103 P CA 1.521 64.371 63.100 -0.417 0.000 0.853 103 P CB 0.038 31.653 31.700 -0.143 0.000 0.788 104 V N -0.249 119.539 119.914 -0.210 0.000 2.343 104 V HA -0.235 3.916 4.120 0.052 0.000 0.247 104 V C 2.440 178.429 176.094 -0.175 0.000 1.051 104 V CA 1.822 64.029 62.300 -0.154 0.000 1.036 104 V CB -0.926 30.827 31.823 -0.117 0.000 0.654 104 V HN 0.071 nan 8.190 nan 0.000 0.451 105 R N 0.027 120.393 120.500 -0.224 0.000 2.092 105 R HA -0.077 4.294 4.340 0.052 0.000 0.231 105 R C 2.427 178.586 176.300 -0.235 0.000 1.119 105 R CA 1.389 57.368 56.100 -0.201 0.000 0.970 105 R CB -0.564 29.628 30.300 -0.181 0.000 0.864 105 R HN 0.531 nan 8.270 nan 0.000 0.440 106 A N 1.322 123.900 122.820 -0.404 0.000 1.902 106 A HA -0.094 4.258 4.320 0.052 0.000 0.217 106 A C 2.375 179.879 177.584 -0.133 0.000 1.181 106 A CA 1.618 53.471 52.037 -0.308 0.000 0.623 106 A CB -0.603 18.127 19.000 -0.451 0.000 0.818 106 A HN 0.385 nan 8.150 nan 0.000 0.443 107 A N -0.095 122.650 122.820 -0.125 0.000 1.902 107 A HA -0.155 4.196 4.320 0.052 0.000 0.217 107 A C 2.183 179.736 177.584 -0.052 0.000 1.181 107 A CA 2.170 54.164 52.037 -0.071 0.000 0.623 107 A CB -0.439 18.521 19.000 -0.066 0.000 0.818 107 A HN 0.479 nan 8.150 nan 0.000 0.443 108 R N 0.351 120.809 120.500 -0.070 0.000 2.081 108 R HA 0.000 4.371 4.340 0.052 0.000 0.235 108 R C 2.069 178.349 176.300 -0.034 0.000 1.131 108 R CA 2.003 58.072 56.100 -0.051 0.000 0.960 108 R CB -0.992 29.269 30.300 -0.064 0.000 0.856 108 R HN 0.361 nan 8.270 nan 0.000 0.436 109 A N 0.059 122.853 122.820 -0.044 0.000 2.019 109 A HA 0.028 4.380 4.320 0.052 0.000 0.219 109 A C 2.118 179.702 177.584 0.000 0.000 1.164 109 A CA 1.539 53.562 52.037 -0.023 0.000 0.644 109 A CB -0.746 18.237 19.000 -0.029 0.000 0.805 109 A HN 0.478 nan 8.150 nan 0.000 0.449 110 A N -2.129 120.693 122.820 0.004 0.000 2.238 110 A HA 0.429 4.781 4.320 0.052 0.000 0.208 110 A C 1.710 179.336 177.584 0.069 0.000 1.177 110 A CA 1.193 53.254 52.037 0.041 0.000 0.804 110 A CB -0.688 18.328 19.000 0.026 0.000 0.823 110 A HN 1.752 nan 8.150 nan 0.000 0.482 111 G N -1.975 106.848 108.800 0.038 0.000 2.218 111 G HA2 0.109 4.100 3.960 0.052 0.000 0.216 111 G HA3 0.109 4.100 3.960 0.052 0.000 0.216 111 G C 0.471 175.391 174.900 0.034 0.000 0.994 111 G CA -0.032 45.092 45.100 0.040 0.000 0.637 111 G HN 1.562 nan 8.290 nan 0.000 0.505 112 A N 0.579 123.418 122.820 0.032 0.000 2.484 112 A HA 0.590 4.941 4.320 0.052 0.000 0.268 112 A C 1.042 178.612 177.584 -0.023 0.000 1.114 112 A CA 0.939 52.985 52.037 0.014 0.000 0.780 112 A CB 0.152 19.158 19.000 0.011 0.000 1.061 112 A HN 0.491 nan 8.150 nan 0.000 0.505 113 Q N 1.702 121.481 119.800 -0.035 0.000 2.282 113 Q HA 0.311 4.682 4.340 0.052 0.000 0.206 113 Q C -0.658 175.280 176.000 -0.104 0.000 0.878 113 Q CA 0.480 56.246 55.803 -0.062 0.000 0.944 113 Q CB 0.380 29.086 28.738 -0.052 0.000 1.100 113 Q HN 0.811 nan 8.270 nan 0.000 0.509 114 I N 1.344 121.848 120.570 -0.111 0.000 2.499 114 I HA 0.334 4.535 4.170 0.052 0.000 0.288 114 I C -0.885 175.171 176.117 -0.101 0.000 1.048 114 I CA -0.645 60.554 61.300 -0.167 0.000 1.062 114 I CB 1.821 39.644 38.000 -0.294 0.000 1.238 114 I HN -0.069 nan 8.210 nan 0.000 0.426 115 M N 6.395 125.934 119.600 -0.102 0.000 2.227 115 M HA 0.440 4.952 4.480 0.052 0.000 0.335 115 M C -0.717 175.562 176.300 -0.034 0.000 1.053 115 M CA -0.820 54.443 55.300 -0.063 0.000 0.973 115 M CB 1.907 34.459 32.600 -0.081 0.000 1.623 115 M HN 0.143 nan 8.290 nan 0.000 0.434 116 V N 5.657 125.574 119.914 0.005 0.000 2.311 116 V HA 0.406 4.557 4.120 0.052 0.000 0.275 116 V C -0.085 175.985 176.094 -0.040 0.000 1.022 116 V CA -0.483 61.835 62.300 0.031 0.000 0.830 116 V CB 0.970 32.848 31.823 0.092 0.000 1.012 116 V HN 0.676 nan 8.190 nan 0.000 0.452 117 L N 5.734 126.925 121.223 -0.054 0.000 2.265 117 L HA 0.583 4.955 4.340 0.052 0.000 0.289 117 L C 0.618 177.367 176.870 -0.201 0.000 1.033 117 L CA -0.167 54.605 54.840 -0.114 0.000 0.814 117 L CB 1.535 43.553 42.059 -0.068 0.000 1.203 117 L HN 0.711 nan 8.230 nan 0.000 0.423 118 T N 0.427 114.760 114.554 -0.369 0.000 2.940 118 T HA 0.642 5.023 4.350 0.052 0.000 0.288 118 T C -0.492 173.827 174.700 -0.635 0.000 1.033 118 T CA -0.783 60.914 62.100 -0.672 0.000 1.033 118 T CB 2.229 70.262 68.868 -1.391 0.000 1.079 118 T HN 0.807 nan 8.240 nan 0.000 0.496 119 N N -0.351 118.037 118.700 -0.519 0.000 3.116 119 N HA 0.504 5.275 4.740 0.052 0.000 0.244 119 N C -1.715 173.944 175.510 0.249 0.000 1.485 119 N CA -1.309 51.638 53.050 -0.171 0.000 0.884 119 N CB 1.564 39.990 38.487 -0.102 0.000 1.415 119 N HN 0.928 nan 8.380 nan 0.000 0.524 120 A N -0.092 122.927 122.820 0.332 0.000 2.317 120 A HA 0.882 5.234 4.320 0.052 0.000 0.327 120 A C -0.646 177.121 177.584 0.304 0.000 1.178 120 A CA -0.274 51.998 52.037 0.390 0.000 0.817 120 A CB 1.034 20.248 19.000 0.358 0.000 1.189 120 A HN 0.986 nan 8.150 nan 0.000 0.489 121 A N 1.135 124.114 122.820 0.265 0.000 2.556 121 A HA 0.838 5.190 4.320 0.052 0.000 0.294 121 A C 0.094 177.765 177.584 0.144 0.000 1.091 121 A CA -0.103 52.077 52.037 0.239 0.000 0.704 121 A CB 1.176 20.369 19.000 0.323 0.000 1.300 121 A HN 1.854 nan 8.150 nan 0.000 0.406 122 G N -0.320 108.538 108.800 0.097 0.000 2.395 122 G HA2 0.536 4.527 3.960 0.052 0.000 0.283 122 G HA3 0.536 4.527 3.960 0.052 0.000 0.283 122 G C 0.248 175.171 174.900 0.038 0.000 1.178 122 G CA 0.163 45.289 45.100 0.044 0.000 0.837 122 G HN 1.251 nan 8.290 nan 0.000 0.518 123 G N 0.094 108.909 108.800 0.025 0.000 2.338 123 G HA2 0.454 4.445 3.960 0.052 0.000 0.298 123 G HA3 0.454 4.445 3.960 0.052 0.000 0.298 123 G C 0.338 175.243 174.900 0.008 0.000 1.140 123 G CA -0.448 44.666 45.100 0.023 0.000 0.860 123 G HN 0.408 nan 8.290 nan 0.000 0.470 124 L N 1.479 122.706 121.223 0.007 0.000 2.500 124 L HA 0.350 4.721 4.340 0.052 0.000 0.219 124 L C 1.799 178.670 176.870 0.002 0.000 1.057 124 L CA 0.199 55.039 54.840 -0.001 0.000 0.854 124 L CB -0.170 41.885 42.059 -0.007 0.000 1.078 124 L HN 0.421 nan 8.230 nan 0.000 0.480 125 R N 0.807 121.311 120.500 0.006 0.000 2.401 125 R HA 0.211 4.582 4.340 0.052 0.000 0.299 125 R C 1.311 177.615 176.300 0.006 0.000 1.064 125 R CA 0.501 56.605 56.100 0.007 0.000 1.000 125 R CB 1.143 31.449 30.300 0.010 0.000 0.973 125 R HN 0.231 nan 8.270 nan 0.000 0.438 126 A N 4.116 126.938 122.820 0.003 0.000 1.971 126 A HA -0.252 4.100 4.320 0.052 0.000 0.222 126 A C 1.447 179.033 177.584 0.003 0.000 1.182 126 A CA 2.189 54.227 52.037 0.002 0.000 0.649 126 A CB -0.377 18.623 19.000 0.001 0.000 0.818 126 A HN 0.937 nan 8.150 nan 0.000 0.458 127 D N -0.557 119.846 120.400 0.005 0.000 2.347 127 D HA 0.033 4.704 4.640 0.052 0.000 0.213 127 D C 0.566 176.870 176.300 0.007 0.000 0.985 127 D CA 0.090 54.093 54.000 0.005 0.000 0.879 127 D CB -0.401 40.403 40.800 0.006 0.000 0.919 127 D HN 0.460 nan 8.370 nan 0.000 0.526 128 L N 1.151 122.380 121.223 0.010 0.000 2.319 128 L HA 0.247 4.619 4.340 0.052 0.000 0.280 128 L C 0.433 177.308 176.870 0.009 0.000 1.099 128 L CA -0.181 54.667 54.840 0.014 0.000 0.828 128 L CB 0.865 42.938 42.059 0.022 0.000 1.150 128 L HN -0.150 nan 8.230 nan 0.000 0.442 129 Q N 1.650 121.454 119.800 0.007 0.000 2.351 129 Q HA 0.464 4.835 4.340 0.052 0.000 0.273 129 Q C -0.798 175.201 176.000 -0.002 0.000 1.077 129 Q CA -1.061 54.742 55.803 -0.000 0.000 0.843 129 Q CB 2.876 31.611 28.738 -0.005 0.000 1.367 129 Q HN 0.343 nan 8.270 nan 0.000 0.449 130 V N 1.318 121.226 119.914 -0.009 0.000 2.694 130 V HA 0.130 4.281 4.120 0.052 0.000 0.306 130 V C 1.279 177.358 176.094 -0.024 0.000 1.054 130 V CA 1.928 64.219 62.300 -0.015 0.000 1.161 130 V CB 0.236 32.045 31.823 -0.022 0.000 0.916 130 V HN 1.128 nan 8.190 nan 0.000 0.490 131 G N 3.300 112.080 108.800 -0.034 0.000 2.195 131 G HA2 -0.263 3.728 3.960 0.052 0.000 0.246 131 G HA3 -0.263 3.728 3.960 0.052 0.000 0.246 131 G C 0.267 175.138 174.900 -0.048 0.000 0.984 131 G CA 0.377 45.444 45.100 -0.055 0.000 0.633 131 G HN 0.817 nan 8.290 nan 0.000 0.525 132 Q N 1.744 121.532 119.800 -0.020 0.000 2.267 132 Q HA 0.531 4.902 4.340 0.052 0.000 0.255 132 Q C -2.390 173.619 176.000 0.016 0.000 0.923 132 Q CA -2.044 53.756 55.803 -0.005 0.000 0.925 132 Q CB 1.759 30.501 28.738 0.007 0.000 1.195 132 Q HN 0.297 nan 8.270 nan 0.000 0.417 133 P HA 0.155 nan 4.420 nan 0.000 0.290 133 P C -1.183 176.161 177.300 0.075 0.000 1.276 133 P CA -0.307 62.833 63.100 0.067 0.000 0.808 133 P CB 1.395 33.131 31.700 0.059 0.000 0.966 134 V N 4.536 124.508 119.914 0.097 0.000 2.588 134 V HA 0.296 4.448 4.120 0.052 0.000 0.304 134 V C 0.562 176.692 176.094 0.061 0.000 1.042 134 V CA -0.886 61.456 62.300 0.070 0.000 0.877 134 V CB 1.867 33.729 31.823 0.064 0.000 0.996 134 V HN 0.407 nan 8.190 nan 0.000 0.425 135 L N 4.718 125.966 121.223 0.043 0.000 2.417 135 L HA 0.444 4.815 4.340 0.052 0.000 0.268 135 L C -0.169 176.682 176.870 -0.032 0.000 1.158 135 L CA -0.149 54.706 54.840 0.025 0.000 0.819 135 L CB 0.728 42.810 42.059 0.038 0.000 1.112 135 L HN 0.462 nan 8.230 nan 0.000 0.458 136 I N 1.711 122.216 120.570 -0.109 0.000 2.325 136 I HA 0.034 4.235 4.170 0.052 0.000 0.291 136 I C 1.133 177.054 176.117 -0.326 0.000 1.019 136 I CA 0.071 61.197 61.300 -0.290 0.000 1.302 136 I CB 1.623 39.280 38.000 -0.572 0.000 1.401 136 I HN 0.799 nan 8.210 nan 0.000 0.485 137 S N 3.070 118.642 115.700 -0.213 0.000 2.470 137 S HA 0.121 4.622 4.470 0.052 0.000 0.222 137 S C 0.379 174.918 174.600 -0.102 0.000 1.024 137 S CA 0.131 58.270 58.200 -0.101 0.000 0.931 137 S CB 0.266 63.444 63.200 -0.036 0.000 0.791 137 S HN 0.728 nan 8.310 nan 0.000 0.513 138 D N -0.429 119.844 120.400 -0.212 0.000 2.725 138 D HA 0.307 4.978 4.640 0.052 0.000 0.292 138 D C -1.528 174.741 176.300 -0.052 0.000 1.288 138 D CA -0.497 53.453 54.000 -0.084 0.000 0.784 138 D CB 1.276 42.078 40.800 0.005 0.000 1.308 138 D HN 0.511 nan 8.370 nan 0.000 0.429 139 H N -1.028 118.099 119.070 0.096 0.000 2.985 139 H HA 0.707 5.295 4.556 0.053 0.000 0.360 139 H C -1.148 174.234 175.328 0.091 0.000 1.221 139 H CA -1.046 55.075 56.048 0.121 0.000 1.121 139 H CB 1.347 31.265 29.762 0.259 0.000 1.854 139 H HN 0.192 nan 8.280 nan 0.000 0.551 140 L N 2.527 123.914 121.223 0.274 0.000 2.342 140 L HA 0.205 4.576 4.340 0.052 0.000 0.276 140 L C -0.175 176.692 176.870 -0.005 0.000 0.997 140 L CA -0.869 54.053 54.840 0.137 0.000 0.838 140 L CB 1.426 43.509 42.059 0.039 0.000 1.224 140 L HN 0.581 nan 8.230 nan 0.000 0.416 141 N N 4.793 123.489 118.700 -0.007 0.000 2.415 141 N HA 0.216 4.987 4.740 0.052 0.000 0.250 141 N C -0.208 175.268 175.510 -0.056 0.000 1.127 141 N CA -0.070 52.900 53.050 -0.133 0.000 0.945 141 N CB 0.722 39.151 38.487 -0.097 0.000 1.196 141 N HN 0.606 nan 8.380 nan 0.000 0.499 142 L N 2.810 123.989 121.223 -0.074 0.000 2.984 142 L HA 0.176 4.547 4.340 0.052 0.000 0.246 142 L C 1.521 178.382 176.870 -0.015 0.000 1.268 142 L CA -0.095 54.725 54.840 -0.033 0.000 1.054 142 L CB -0.030 42.005 42.059 -0.040 0.000 1.393 142 L HN 0.533 nan 8.230 nan 0.000 0.532 143 T N -3.907 110.645 114.554 -0.004 0.000 3.044 143 T HA 0.235 4.617 4.350 0.052 0.000 0.250 143 T C 1.308 176.053 174.700 0.074 0.000 1.081 143 T CA 0.490 62.620 62.100 0.050 0.000 1.040 143 T CB 0.435 69.371 68.868 0.112 0.000 0.962 143 T HN 0.295 nan 8.240 nan 0.000 0.506 144 A N 0.816 123.673 122.820 0.062 0.000 2.847 144 A HA -0.173 4.178 4.320 0.052 0.000 0.263 144 A C 0.470 178.097 177.584 0.072 0.000 1.391 144 A CA 1.216 53.287 52.037 0.056 0.000 0.866 144 A CB -2.300 16.725 19.000 0.041 0.000 1.057 144 A HN 0.727 nan 8.150 nan 0.000 0.673 145 R N -1.305 119.271 120.500 0.127 0.000 2.905 145 R HA 0.856 5.227 4.340 0.052 0.000 0.260 145 R C -0.345 176.058 176.300 0.173 0.000 1.086 145 R CA 0.038 56.206 56.100 0.113 0.000 0.978 145 R CB 1.857 32.200 30.300 0.072 0.000 1.215 145 R HN 0.668 nan 8.270 nan 0.000 0.480 146 S N -0.022 115.701 115.700 0.037 0.000 2.537 146 S HA 0.398 4.899 4.470 0.052 0.000 0.270 146 S C -2.380 172.167 174.600 -0.088 0.000 1.142 146 S CA -1.267 56.968 58.200 0.058 0.000 0.870 146 S CB 1.840 65.066 63.200 0.043 0.000 1.112 146 S HN 0.525 nan 8.310 nan 0.000 0.466 147 P HA 0.249 nan 4.420 nan 0.000 0.255 147 P C -0.291 176.969 177.300 -0.066 0.000 1.248 147 P CA 0.072 63.102 63.100 -0.117 0.000 0.807 147 P CB 0.044 31.702 31.700 -0.069 0.000 1.150 148 L N 0.889 122.090 121.223 -0.037 0.000 2.307 148 L HA 0.276 4.648 4.340 0.052 0.000 0.282 148 L C 1.405 178.256 176.870 -0.031 0.000 1.051 148 L CA -0.696 54.125 54.840 -0.032 0.000 0.804 148 L CB 2.099 44.144 42.059 -0.023 0.000 1.197 148 L HN -0.270 nan 8.230 nan 0.000 0.431 149 V N -1.421 118.475 119.914 -0.031 0.000 3.330 149 V HA 0.461 4.613 4.120 0.052 0.000 0.309 149 V C 0.517 176.601 176.094 -0.016 0.000 1.481 149 V CA 0.016 62.301 62.300 -0.025 0.000 1.068 149 V CB 0.258 32.062 31.823 -0.031 0.000 0.935 149 V HN 0.702 nan 8.190 nan 0.000 0.453 150 G N -0.114 108.677 108.800 -0.014 0.000 2.552 150 G HA2 0.525 4.516 3.960 0.052 0.000 0.324 150 G HA3 0.525 4.516 3.960 0.052 0.000 0.324 150 G C 0.658 175.560 174.900 0.003 0.000 1.217 150 G CA -0.228 44.868 45.100 -0.005 0.000 0.989 150 G HN 0.413 nan 8.290 nan 0.000 0.490 151 G N -0.735 108.073 108.800 0.013 0.000 3.181 151 G HA2 0.251 4.242 3.960 0.052 0.000 0.219 151 G HA3 0.251 4.242 3.960 0.052 0.000 0.219 151 G C 0.278 175.206 174.900 0.047 0.000 1.182 151 G CA -0.151 44.965 45.100 0.027 0.000 0.791 151 G HN 0.482 nan 8.290 nan 0.000 0.537 152 E N -0.122 120.101 120.200 0.039 0.000 2.442 152 E HA 0.165 4.546 4.350 0.052 0.000 0.262 152 E C -0.378 176.279 176.600 0.095 0.000 1.004 152 E CA -0.511 55.928 56.400 0.066 0.000 0.928 152 E CB 0.585 30.308 29.700 0.038 0.000 0.937 152 E HN 0.196 nan 8.360 nan 0.000 0.446 153 F N 3.655 123.599 119.950 -0.010 0.000 2.502 153 F HA 0.232 4.790 4.527 0.053 0.000 0.371 153 F C -0.660 175.133 175.800 -0.012 0.000 1.083 153 F CA -0.299 57.696 58.000 -0.009 0.000 1.174 153 F CB 0.361 39.355 39.000 -0.009 0.000 1.096 153 F HN 0.093 nan 8.300 nan 0.000 0.545 154 V N 6.118 125.725 119.914 -0.513 0.000 2.419 154 V HA 0.169 4.321 4.120 0.052 0.000 0.287 154 V C -0.851 174.918 176.094 -0.540 0.000 1.017 154 V CA -0.880 61.189 62.300 -0.384 0.000 0.844 154 V CB 1.371 33.084 31.823 -0.183 0.000 1.011 154 V HN 0.645 nan 8.190 nan 0.000 0.429 155 D N 4.204 124.301 120.400 -0.504 0.000 2.280 155 D HA 0.340 5.011 4.640 0.052 0.000 0.243 155 D C 0.626 176.816 176.300 -0.184 0.000 1.129 155 D CA -0.191 53.596 54.000 -0.355 0.000 0.848 155 D CB 1.565 42.254 40.800 -0.185 0.000 1.107 155 D HN 0.440 nan 8.370 nan 0.000 0.471 156 L N 2.891 124.020 121.223 -0.157 0.000 2.629 156 L HA 0.129 4.501 4.340 0.052 0.000 0.230 156 L C 0.630 177.435 176.870 -0.108 0.000 1.151 156 L CA -0.030 54.729 54.840 -0.135 0.000 0.924 156 L CB -0.296 41.686 42.059 -0.128 0.000 1.137 156 L HN 0.332 nan 8.230 nan 0.000 0.457 157 T N 0.379 114.888 114.554 -0.074 0.000 2.928 157 T HA -0.028 4.353 4.350 0.052 0.000 0.305 157 T C 0.442 175.116 174.700 -0.043 0.000 1.035 157 T CA -0.062 62.014 62.100 -0.040 0.000 1.145 157 T CB 0.438 69.298 68.868 -0.013 0.000 0.963 157 T HN 0.237 nan 8.240 nan 0.000 0.545 158 D N 0.753 121.139 120.400 -0.023 0.000 2.751 158 D HA -0.224 4.448 4.640 0.052 0.000 0.233 158 D C 1.233 177.497 176.300 -0.060 0.000 1.149 158 D CA 0.853 54.844 54.000 -0.015 0.000 0.682 158 D CB -1.164 39.627 40.800 -0.015 0.000 1.068 158 D HN 0.722 nan 8.370 nan 0.000 0.429 159 A N -0.908 121.846 122.820 -0.109 0.000 1.978 159 A HA -0.173 4.178 4.320 0.052 0.000 0.220 159 A C 0.805 178.142 177.584 -0.412 0.000 1.170 159 A CA 1.080 52.948 52.037 -0.281 0.000 0.636 159 A CB -0.196 18.564 19.000 -0.401 0.000 0.810 159 A HN 0.360 nan 8.150 nan 0.000 0.448 160 Y N 0.459 120.704 120.300 -0.091 0.000 2.595 160 Y HA 0.401 4.981 4.550 0.051 0.000 0.336 160 Y C 0.931 176.798 175.900 -0.055 0.000 0.996 160 Y CA -0.584 57.476 58.100 -0.066 0.000 1.260 160 Y CB 0.622 39.053 38.460 -0.049 0.000 1.108 160 Y HN 0.126 nan 8.280 nan 0.000 0.509 161 S N 4.899 120.597 115.700 -0.004 0.000 3.074 161 S HA -0.086 4.415 4.470 0.052 0.000 0.359 161 S C -1.438 173.172 174.600 0.016 0.000 1.207 161 S CA -0.746 57.442 58.200 -0.020 0.000 1.061 161 S CB 0.474 63.628 63.200 -0.076 0.000 0.769 161 S HN 0.459 nan 8.310 nan 0.000 0.512 162 P HA -0.090 nan 4.420 nan 0.000 0.217 162 P C 1.784 179.097 177.300 0.023 0.000 1.150 162 P CA 0.530 63.646 63.100 0.027 0.000 0.832 162 P CB 0.103 31.815 31.700 0.019 0.000 0.787 163 R N 0.038 120.541 120.500 0.004 0.000 2.083 163 R HA -0.103 4.269 4.340 0.052 0.000 0.237 163 R C 2.111 178.420 176.300 0.016 0.000 1.137 163 R CA 1.472 57.574 56.100 0.004 0.000 0.951 163 R CB -1.175 29.112 30.300 -0.021 0.000 0.851 163 R HN 0.240 nan 8.270 nan 0.000 0.434 164 L N -0.208 121.005 121.223 -0.016 0.000 2.093 164 L HA -0.126 4.246 4.340 0.052 0.000 0.208 164 L C 2.667 179.609 176.870 0.119 0.000 1.085 164 L CA 1.262 56.108 54.840 0.010 0.000 0.755 164 L CB -0.364 41.621 42.059 -0.124 0.000 0.904 164 L HN 0.141 nan 8.230 nan 0.000 0.435 165 R N -0.399 120.151 120.500 0.084 0.000 2.120 165 R HA -0.147 4.224 4.340 0.052 0.000 0.234 165 R C 2.324 178.675 176.300 0.084 0.000 1.123 165 R CA 0.819 56.973 56.100 0.090 0.000 0.975 165 R CB -0.142 30.199 30.300 0.068 0.000 0.866 165 R HN 0.229 nan 8.270 nan 0.000 0.446 166 E N 0.884 121.128 120.200 0.073 0.000 2.051 166 E HA -0.162 4.220 4.350 0.052 0.000 0.192 166 E C 1.927 178.578 176.600 0.084 0.000 0.991 166 E CA 1.237 57.676 56.400 0.065 0.000 0.799 166 E CB -0.029 29.702 29.700 0.053 0.000 0.748 166 E HN 0.321 nan 8.360 nan 0.000 0.449 167 L N 0.047 121.345 121.223 0.123 0.000 2.093 167 L HA -0.147 4.224 4.340 0.052 0.000 0.208 167 L C 2.612 179.560 176.870 0.131 0.000 1.085 167 L CA 1.049 55.983 54.840 0.157 0.000 0.755 167 L CB -0.516 41.715 42.059 0.286 0.000 0.904 167 L HN 0.069 nan 8.230 nan 0.000 0.435 168 A N 0.126 123.036 122.820 0.150 0.000 1.902 168 A HA -0.204 4.147 4.320 0.052 0.000 0.217 168 A C 2.362 179.984 177.584 0.063 0.000 1.181 168 A CA 1.441 53.538 52.037 0.101 0.000 0.623 168 A CB -0.469 18.604 19.000 0.121 0.000 0.818 168 A HN 0.322 nan 8.150 nan 0.000 0.443 169 R N -0.589 119.949 120.500 0.063 0.000 2.235 169 R HA -0.056 4.315 4.340 0.052 0.000 0.213 169 R C 2.086 178.409 176.300 0.037 0.000 1.059 169 R CA 1.050 57.177 56.100 0.045 0.000 0.997 169 R CB -0.155 30.170 30.300 0.043 0.000 0.884 169 R HN 0.690 nan 8.270 nan 0.000 0.462 170 Q N -0.676 119.149 119.800 0.042 0.000 2.311 170 Q HA -0.053 4.318 4.340 0.052 0.000 0.203 170 Q C 1.958 177.971 176.000 0.022 0.000 0.954 170 Q CA 1.124 56.947 55.803 0.033 0.000 0.885 170 Q CB 0.186 28.949 28.738 0.041 0.000 0.963 170 Q HN 0.139 nan 8.270 nan 0.000 0.471 171 S N 0.381 116.092 115.700 0.019 0.000 2.388 171 S HA -0.084 4.417 4.470 0.052 0.000 0.223 171 S C 0.361 174.967 174.600 0.009 0.000 1.034 171 S CA 0.703 58.906 58.200 0.006 0.000 0.963 171 S CB 0.324 63.520 63.200 -0.007 0.000 0.827 171 S HN 0.211 nan 8.310 nan 0.000 0.481 172 D N 0.030 120.440 120.400 0.017 0.000 2.330 172 D HA 0.402 5.073 4.640 0.052 0.000 0.249 172 D C -2.485 173.827 176.300 0.021 0.000 1.306 172 D CA -1.990 52.020 54.000 0.016 0.000 0.956 172 D CB 1.691 42.501 40.800 0.017 0.000 1.261 172 D HN 0.007 nan 8.370 nan 0.000 0.544 173 P HA -0.079 nan 4.420 nan 0.000 0.226 173 P C 0.869 178.179 177.300 0.018 0.000 1.146 173 P CA 1.001 64.112 63.100 0.019 0.000 0.773 173 P CB 0.341 32.050 31.700 0.015 0.000 0.772 174 Q N -1.205 118.605 119.800 0.016 0.000 2.424 174 Q HA 0.099 4.470 4.340 0.052 0.000 0.204 174 Q C 0.453 176.464 176.000 0.018 0.000 0.933 174 Q CA -0.132 55.679 55.803 0.014 0.000 0.929 174 Q CB -0.163 28.581 28.738 0.010 0.000 1.037 174 Q HN 0.305 nan 8.270 nan 0.000 0.511 175 L N 1.633 122.870 121.223 0.023 0.000 2.559 175 L HA -0.005 4.366 4.340 0.052 0.000 0.274 175 L C 0.346 177.232 176.870 0.027 0.000 1.205 175 L CA -0.545 54.312 54.840 0.029 0.000 0.907 175 L CB 0.143 42.224 42.059 0.038 0.000 1.153 175 L HN 0.115 nan 8.230 nan 0.000 0.490 176 A N 4.848 127.684 122.820 0.027 0.000 2.257 176 A HA 0.610 4.962 4.320 0.052 0.000 0.289 176 A C -0.187 177.412 177.584 0.025 0.000 1.095 176 A CA -0.448 51.603 52.037 0.023 0.000 0.836 176 A CB 0.682 19.695 19.000 0.022 0.000 1.111 176 A HN 0.778 nan 8.150 nan 0.000 0.497 177 E N -1.214 118.997 120.200 0.019 0.000 2.369 177 E HA 0.636 5.018 4.350 0.052 0.000 0.270 177 E C -0.359 176.245 176.600 0.007 0.000 0.909 177 E CA -0.748 55.659 56.400 0.010 0.000 0.775 177 E CB 2.493 32.197 29.700 0.007 0.000 1.270 177 E HN 0.966 nan 8.360 nan 0.000 0.445 178 G N -0.099 108.697 108.800 -0.006 0.000 2.601 178 G HA2 0.402 4.393 3.960 0.052 0.000 0.291 178 G HA3 0.402 4.393 3.960 0.052 0.000 0.291 178 G C -1.441 173.453 174.900 -0.010 0.000 1.456 178 G CA -0.587 44.514 45.100 0.003 0.000 0.804 178 G HN 0.275 nan 8.290 nan 0.000 0.499 179 V N 0.948 120.868 119.914 0.009 0.000 2.461 179 V HA 0.358 4.510 4.120 0.052 0.000 0.275 179 V C -0.586 175.550 176.094 0.071 0.000 1.047 179 V CA -0.437 61.875 62.300 0.021 0.000 0.955 179 V CB 0.910 32.746 31.823 0.021 0.000 0.988 179 V HN 0.649 nan 8.190 nan 0.000 0.471 180 Y N 4.582 124.851 120.300 -0.052 0.000 2.328 180 Y HA 0.661 5.242 4.550 0.051 0.000 0.337 180 Y C 0.263 176.164 175.900 0.002 0.000 1.008 180 Y CA -0.709 57.374 58.100 -0.028 0.000 1.129 180 Y CB 1.106 39.532 38.460 -0.057 0.000 1.185 180 Y HN 0.692 nan 8.280 nan 0.000 0.476 181 A N 4.724 127.247 122.820 -0.495 0.000 2.260 181 A HA 0.631 4.982 4.320 0.052 0.000 0.308 181 A C 0.109 177.286 177.584 -0.679 0.000 1.254 181 A CA -0.134 51.663 52.037 -0.399 0.000 0.874 181 A CB -0.056 18.800 19.000 -0.238 0.000 1.153 181 A HN 1.050 nan 8.150 nan 0.000 0.527 182 G N 1.975 110.542 108.800 -0.389 0.000 2.347 182 G HA2 0.536 4.527 3.960 0.052 0.000 0.314 182 G HA3 0.536 4.527 3.960 0.052 0.000 0.314 182 G C -0.753 174.045 174.900 -0.170 0.000 1.126 182 G CA -0.189 44.758 45.100 -0.256 0.000 0.929 182 G HN 0.473 nan 8.290 nan 0.000 0.441 183 L N 3.166 124.310 121.223 -0.132 0.000 2.304 183 L HA 0.537 4.908 4.340 0.052 0.000 0.268 183 L C -1.352 175.492 176.870 -0.042 0.000 1.010 183 L CA -2.202 52.588 54.840 -0.084 0.000 0.813 183 L CB 2.122 44.124 42.059 -0.095 0.000 1.315 183 L HN 0.256 nan 8.230 nan 0.000 0.445 184 P HA 0.070 nan 4.420 nan 0.000 0.216 184 P C 0.363 177.665 177.300 0.002 0.000 1.153 184 P CA 1.140 64.255 63.100 0.025 0.000 0.844 184 P CB 0.141 31.864 31.700 0.039 0.000 0.787 185 G N -0.179 108.498 108.800 -0.204 0.000 2.698 185 G HA2 -0.182 3.809 3.960 0.052 0.000 0.233 185 G HA3 -0.182 3.809 3.960 0.052 0.000 0.233 185 G C -1.788 172.924 174.900 -0.314 0.000 1.352 185 G CA 0.068 44.927 45.100 -0.401 0.000 0.879 185 G HN 0.133 nan 8.290 nan 0.000 0.567 186 P HA 0.042 nan 4.420 nan 0.000 0.240 186 P C 0.766 177.674 177.300 -0.653 0.000 1.190 186 P CA 1.177 63.850 63.100 -0.711 0.000 0.781 186 P CB -0.235 30.957 31.700 -0.847 0.000 0.931 187 H N -0.705 118.165 119.070 -0.333 0.000 2.852 187 H HA 0.076 4.664 4.556 0.053 0.000 0.362 187 H C -0.373 174.793 175.328 -0.271 0.000 1.122 187 H CA -0.233 55.645 56.048 -0.283 0.000 1.419 187 H CB -0.230 29.454 29.762 -0.129 0.000 1.401 187 H HN 0.030 nan 8.280 nan 0.000 0.609 188 Y N 0.504 120.816 120.300 0.018 0.000 2.289 188 Y HA 0.091 4.669 4.550 0.048 0.000 0.332 188 Y C 0.761 176.712 175.900 0.085 0.000 1.324 188 Y CA -0.657 57.439 58.100 -0.006 0.000 1.478 188 Y CB 0.658 39.120 38.460 0.003 0.000 1.378 188 Y HN 0.628 nan 8.280 nan 0.000 0.558 189 E N -0.001 120.338 120.200 0.232 0.000 2.349 189 E HA 0.205 4.586 4.350 0.052 0.000 0.265 189 E C -0.261 176.408 176.600 0.115 0.000 1.064 189 E CA -0.548 55.944 56.400 0.153 0.000 0.886 189 E CB 0.517 30.266 29.700 0.082 0.000 1.036 189 E HN 0.515 nan 8.360 nan 0.000 0.413 190 T N -1.298 113.305 114.554 0.083 0.000 2.849 190 T HA 0.244 4.625 4.350 0.052 0.000 0.284 190 T C -1.870 172.848 174.700 0.030 0.000 1.004 190 T CA -1.767 60.361 62.100 0.048 0.000 1.021 190 T CB 1.057 69.942 68.868 0.029 0.000 1.013 190 T HN 0.093 nan 8.240 nan 0.000 0.527 191 P HA -0.018 nan 4.420 nan 0.000 0.216 191 P C 1.621 178.926 177.300 0.008 0.000 1.150 191 P CA 1.371 64.476 63.100 0.009 0.000 0.837 191 P CB -0.264 31.438 31.700 0.003 0.000 0.786 192 A N -0.026 122.799 122.820 0.008 0.000 1.933 192 A HA -0.227 4.124 4.320 0.052 0.000 0.218 192 A C 2.101 179.690 177.584 0.008 0.000 1.175 192 A CA 1.607 53.648 52.037 0.006 0.000 0.628 192 A CB -1.124 17.878 19.000 0.005 0.000 0.814 192 A HN 0.191 nan 8.150 nan 0.000 0.444 193 E N -0.387 119.822 120.200 0.014 0.000 2.106 193 E HA -0.129 4.252 4.350 0.052 0.000 0.192 193 E C 1.770 178.376 176.600 0.009 0.000 0.984 193 E CA 0.887 57.296 56.400 0.016 0.000 0.806 193 E CB -0.169 29.551 29.700 0.033 0.000 0.750 193 E HN 0.506 nan 8.360 nan 0.000 0.458 194 I N 1.039 121.614 120.570 0.009 0.000 2.315 194 I HA -0.201 4.000 4.170 0.052 0.000 0.248 194 I C 2.230 178.345 176.117 -0.002 0.000 1.117 194 I CA 1.301 62.602 61.300 0.001 0.000 1.404 194 I CB -0.801 37.199 38.000 0.001 0.000 1.071 194 I HN 0.088 nan 8.210 nan 0.000 0.419 195 R N -0.015 120.485 120.500 0.000 0.000 2.096 195 R HA -0.162 4.209 4.340 0.052 0.000 0.235 195 R C 2.265 178.565 176.300 -0.001 0.000 1.127 195 R CA 1.293 57.393 56.100 -0.001 0.000 0.968 195 R CB -0.321 29.979 30.300 0.000 0.000 0.861 195 R HN 0.365 nan 8.270 nan 0.000 0.440 196 M N 0.861 120.461 119.600 -0.000 0.000 2.099 196 M HA -0.160 4.351 4.480 0.052 0.000 0.262 196 M C 1.922 178.219 176.300 -0.004 0.000 1.067 196 M CA 1.687 56.987 55.300 -0.000 0.000 1.124 196 M CB -0.028 32.574 32.600 0.002 0.000 1.353 196 M HN 0.118 nan 8.290 nan 0.000 0.410 197 L N 0.084 121.302 121.223 -0.008 0.000 2.042 197 L HA -0.260 4.112 4.340 0.052 0.000 0.210 197 L C 2.565 179.427 176.870 -0.013 0.000 1.076 197 L CA 1.629 56.459 54.840 -0.017 0.000 0.749 197 L CB -0.929 41.112 42.059 -0.029 0.000 0.893 197 L HN 0.473 nan 8.230 nan 0.000 0.432 198 Q N -0.658 119.137 119.800 -0.009 0.000 2.096 198 Q HA -0.200 4.171 4.340 0.052 0.000 0.204 198 Q C 2.165 178.164 176.000 -0.003 0.000 0.982 198 Q CA 2.155 57.955 55.803 -0.006 0.000 0.850 198 Q CB -0.178 28.558 28.738 -0.004 0.000 0.901 198 Q HN 0.464 nan 8.270 nan 0.000 0.422 199 T N 1.031 115.584 114.554 -0.002 0.000 2.867 199 T HA -0.057 4.324 4.350 0.052 0.000 0.268 199 T C 1.558 176.259 174.700 0.002 0.000 1.057 199 T CA 0.765 62.866 62.100 0.001 0.000 1.136 199 T CB -0.032 68.837 68.868 0.001 0.000 0.874 199 T HN 0.212 nan 8.240 nan 0.000 0.466 200 L N 0.236 121.459 121.223 0.000 0.000 2.610 200 L HA 0.230 4.601 4.340 0.052 0.000 0.232 200 L C 1.897 178.770 176.870 0.004 0.000 1.149 200 L CA 0.473 55.314 54.840 0.002 0.000 0.872 200 L CB -0.449 41.609 42.059 -0.001 0.000 0.992 200 L HN 0.483 nan 8.230 nan 0.000 0.447 201 G N -0.034 108.767 108.800 0.002 0.000 2.144 201 G HA2 -0.203 3.788 3.960 0.052 0.000 0.218 201 G HA3 -0.203 3.788 3.960 0.052 0.000 0.218 201 G C 0.268 175.169 174.900 0.002 0.000 0.988 201 G CA -0.111 44.992 45.100 0.004 0.000 0.659 201 G HN 0.466 nan 8.290 nan 0.000 0.522 202 A N -0.006 122.809 122.820 -0.008 0.000 2.363 202 A HA 0.645 4.996 4.320 0.052 0.000 0.270 202 A C 0.894 178.471 177.584 -0.012 0.000 1.121 202 A CA 0.465 52.491 52.037 -0.018 0.000 0.800 202 A CB 0.494 19.466 19.000 -0.047 0.000 1.052 202 A HN 0.152 nan 8.150 nan 0.000 0.493 203 D N 1.059 121.458 120.400 -0.002 0.000 2.423 203 D HA 0.220 4.891 4.640 0.052 0.000 0.212 203 D C -0.066 176.244 176.300 0.016 0.000 1.060 203 D CA 0.790 54.795 54.000 0.009 0.000 0.872 203 D CB 0.373 41.183 40.800 0.018 0.000 1.012 203 D HN 0.466 nan 8.370 nan 0.000 0.503 204 L N 0.425 121.656 121.223 0.012 0.000 2.409 204 L HA 0.545 4.916 4.340 0.052 0.000 0.262 204 L C -0.992 175.809 176.870 -0.116 0.000 0.992 204 L CA -1.004 53.854 54.840 0.030 0.000 0.817 204 L CB 3.457 45.620 42.059 0.174 0.000 1.350 204 L HN -0.320 nan 8.230 nan 0.000 0.411 205 V N 0.976 120.818 119.914 -0.119 0.000 2.638 205 V HA 0.985 5.136 4.120 0.052 0.000 0.306 205 V C -0.421 175.563 176.094 -0.185 0.000 1.052 205 V CA 0.218 62.366 62.300 -0.253 0.000 0.885 205 V CB 1.719 33.470 31.823 -0.120 0.000 0.999 205 V HN 0.853 nan 8.190 nan 0.000 0.424 206 G N 4.517 113.095 108.800 -0.371 0.000 0.000 206 G HA2 0.540 4.531 3.960 0.052 0.000 0.000 206 G HA3 0.540 4.531 3.960 0.052 0.000 0.000 206 G C -0.659 174.255 174.900 0.023 0.000 0.000 206 G CA -0.657 44.454 45.100 0.018 0.000 0.000 206 G HN 0.670 nan 8.290 nan 0.000 0.000 207 M N 1.202 120.885 119.600 0.139 0.000 2.589 207 M HA 0.297 4.809 4.480 0.052 0.000 0.344 207 M C 0.559 176.969 176.300 0.183 0.000 1.168 207 M CA -0.246 55.120 55.300 0.109 0.000 0.956 207 M CB 0.605 33.256 32.600 0.086 0.000 1.370 207 M HN 0.594 nan 8.290 nan 0.000 0.518 208 S N -2.714 113.144 115.700 0.263 0.000 3.341 208 S HA 0.584 5.085 4.470 0.052 0.000 0.326 208 S C 0.703 175.406 174.600 0.171 0.000 1.178 208 S CA 0.238 58.589 58.200 0.251 0.000 1.002 208 S CB 1.399 64.796 63.200 0.328 0.000 1.385 208 S HN 0.221 nan 8.310 nan 0.000 0.710 209 T N 0.528 115.120 114.554 0.063 0.000 12.001 209 T HA -0.310 4.071 4.350 0.052 0.000 0.418 209 T C 1.648 176.346 174.700 -0.004 0.000 1.451 209 T CA 3.085 65.173 62.100 -0.020 0.000 2.406 209 T CB -2.752 65.986 68.868 -0.218 0.000 2.860 209 T HN 1.743 nan 8.240 nan 0.000 0.883 210 V N 0.392 120.259 119.914 -0.078 0.000 2.282 210 V HA -0.295 3.856 4.120 0.052 0.000 0.249 210 V C 2.009 178.010 176.094 -0.155 0.000 1.057 210 V CA 2.859 64.990 62.300 -0.282 0.000 1.032 210 V CB -1.165 30.284 31.823 -0.623 0.000 0.645 210 V HN 0.813 nan 8.190 nan 0.000 0.447 211 H N 0.508 119.573 119.070 -0.008 0.000 2.389 211 H HA -0.031 4.555 4.556 0.051 0.000 0.299 211 H C 2.402 177.719 175.328 -0.019 0.000 1.081 211 H CA 1.541 57.584 56.048 -0.009 0.000 1.345 211 H CB -0.020 29.733 29.762 -0.015 0.000 1.393 211 H HN 0.464 nan 8.280 nan 0.000 0.520 212 E N -0.018 120.229 120.200 0.078 0.000 2.077 212 E HA -0.130 4.251 4.350 0.052 0.000 0.193 212 E C 2.233 178.821 176.600 -0.021 0.000 0.989 212 E CA 1.661 58.064 56.400 0.006 0.000 0.800 212 E CB -0.190 29.496 29.700 -0.024 0.000 0.746 212 E HN 0.321 nan 8.360 nan 0.000 0.452 213 T N 0.633 115.182 114.554 -0.008 0.000 2.708 213 T HA -0.095 4.286 4.350 0.052 0.000 0.266 213 T C 1.900 176.555 174.700 -0.075 0.000 1.037 213 T CA 1.028 63.077 62.100 -0.085 0.000 1.146 213 T CB -0.252 68.580 68.868 -0.060 0.000 0.865 213 T HN 0.088 nan 8.240 nan 0.000 0.435 214 I N 1.227 121.811 120.570 0.023 0.000 2.226 214 I HA -0.182 4.019 4.170 0.052 0.000 0.245 214 I C 2.881 178.984 176.117 -0.024 0.000 1.100 214 I CA 1.154 62.462 61.300 0.013 0.000 1.374 214 I CB -0.441 37.609 38.000 0.083 0.000 1.057 214 I HN 0.191 nan 8.210 nan 0.000 0.413 215 A N 0.649 123.460 122.820 -0.015 0.000 1.930 215 A HA -0.118 4.233 4.320 0.052 0.000 0.217 215 A C 2.535 180.080 177.584 -0.064 0.000 1.175 215 A CA 1.713 53.727 52.037 -0.039 0.000 0.627 215 A CB -0.748 18.228 19.000 -0.041 0.000 0.815 215 A HN 0.428 nan 8.150 nan 0.000 0.443 216 A N -0.226 122.547 122.820 -0.078 0.000 1.877 216 A HA -0.154 4.197 4.320 0.052 0.000 0.216 216 A C 2.234 179.757 177.584 -0.101 0.000 1.186 216 A CA 1.430 53.409 52.037 -0.097 0.000 0.620 216 A CB -0.470 18.459 19.000 -0.118 0.000 0.822 216 A HN 0.405 nan 8.150 nan 0.000 0.443 217 R N -0.387 120.044 120.500 -0.115 0.000 2.096 217 R HA -0.095 4.276 4.340 0.052 0.000 0.235 217 R C 2.380 178.631 176.300 -0.081 0.000 1.127 217 R CA 1.389 57.422 56.100 -0.113 0.000 0.968 217 R CB -1.010 29.209 30.300 -0.135 0.000 0.861 217 R HN 0.540 nan 8.270 nan 0.000 0.440 218 A N 0.983 123.760 122.820 -0.070 0.000 1.969 218 A HA -0.005 4.347 4.320 0.052 0.000 0.218 218 A C 2.157 179.713 177.584 -0.046 0.000 1.169 218 A CA 1.576 53.581 52.037 -0.053 0.000 0.635 218 A CB -0.291 18.681 19.000 -0.047 0.000 0.810 218 A HN 0.333 nan 8.150 nan 0.000 0.445 219 A N -1.902 120.885 122.820 -0.055 0.000 2.238 219 A HA 0.421 4.773 4.320 0.052 0.000 0.208 219 A C 1.669 179.223 177.584 -0.049 0.000 1.177 219 A CA 1.153 53.159 52.037 -0.052 0.000 0.804 219 A CB -0.799 18.163 19.000 -0.063 0.000 0.823 219 A HN 1.862 nan 8.150 nan 0.000 0.482 220 G N -2.202 106.566 108.800 -0.054 0.000 2.131 220 G HA2 0.159 4.150 3.960 0.052 0.000 0.223 220 G HA3 0.159 4.150 3.960 0.052 0.000 0.223 220 G C 0.238 175.099 174.900 -0.065 0.000 0.990 220 G CA 0.241 45.311 45.100 -0.051 0.000 0.671 220 G HN 1.544 nan 8.290 nan 0.000 0.521 221 A N -0.377 122.394 122.820 -0.081 0.000 2.306 221 A HA 0.813 5.164 4.320 0.052 0.000 0.330 221 A C 0.229 177.740 177.584 -0.122 0.000 1.146 221 A CA -0.420 51.559 52.037 -0.096 0.000 0.827 221 A CB 0.917 19.860 19.000 -0.095 0.000 1.178 221 A HN 0.400 nan 8.150 nan 0.000 0.490 222 E N -0.107 120.009 120.200 -0.140 0.000 2.318 222 E HA 0.508 4.889 4.350 0.052 0.000 0.265 222 E C -1.079 175.414 176.600 -0.178 0.000 1.069 222 E CA -0.526 55.776 56.400 -0.164 0.000 0.893 222 E CB 1.609 31.197 29.700 -0.187 0.000 1.076 222 E HN 0.330 nan 8.360 nan 0.000 0.414 223 V N 2.553 122.357 119.914 -0.184 0.000 2.656 223 V HA 0.289 4.440 4.120 0.052 0.000 0.307 223 V C -1.042 175.016 176.094 -0.059 0.000 1.051 223 V CA -0.881 61.323 62.300 -0.160 0.000 0.893 223 V CB 1.740 33.395 31.823 -0.281 0.000 0.999 223 V HN 0.421 nan 8.190 nan 0.000 0.426 224 L N 4.173 125.403 121.223 0.011 0.000 2.319 224 L HA 0.907 5.278 4.340 0.052 0.000 0.281 224 L C 0.298 177.254 176.870 0.143 0.000 1.005 224 L CA 0.217 55.122 54.840 0.108 0.000 0.828 224 L CB 1.289 43.438 42.059 0.150 0.000 1.227 224 L HN 0.732 nan 8.230 nan 0.000 0.415 225 G N 4.489 113.421 108.800 0.220 0.000 2.343 225 G HA2 0.602 4.593 3.960 0.052 0.000 0.319 225 G HA3 0.602 4.593 3.960 0.052 0.000 0.319 225 G C -1.495 173.414 174.900 0.015 0.000 1.126 225 G CA -0.435 44.736 45.100 0.119 0.000 0.889 225 G HN 0.485 nan 8.290 nan 0.000 0.457 226 V N 1.736 121.634 119.914 -0.027 0.000 2.482 226 V HA 0.433 4.585 4.120 0.052 0.000 0.295 226 V C -0.006 176.122 176.094 0.056 0.000 1.026 226 V CA -0.798 61.526 62.300 0.041 0.000 0.856 226 V CB 1.419 33.316 31.823 0.124 0.000 1.001 226 V HN 0.721 nan 8.190 nan 0.000 0.424 227 S N 4.571 120.338 115.700 0.112 0.000 2.525 227 S HA 0.731 5.233 4.470 0.052 0.000 0.290 227 S C -0.579 174.215 174.600 0.324 0.000 1.152 227 S CA -0.440 57.877 58.200 0.196 0.000 1.072 227 S CB 1.634 64.924 63.200 0.150 0.000 1.027 227 S HN 0.624 nan 8.310 nan 0.000 0.500 228 L N 4.233 125.715 121.223 0.432 0.000 2.298 228 L HA 0.527 4.899 4.340 0.052 0.000 0.284 228 L C -0.889 176.081 176.870 0.167 0.000 1.013 228 L CA -0.481 54.505 54.840 0.243 0.000 0.824 228 L CB 0.983 43.093 42.059 0.085 0.000 1.221 228 L HN 0.408 nan 8.230 nan 0.000 0.418 229 V N 4.977 124.949 119.914 0.097 0.000 2.421 229 V HA 0.110 4.261 4.120 0.052 0.000 0.271 229 V C 1.446 177.564 176.094 0.041 0.000 1.031 229 V CA 0.757 63.102 62.300 0.076 0.000 1.032 229 V CB 0.193 32.045 31.823 0.048 0.000 1.009 229 V HN 0.974 nan 8.190 nan 0.000 0.477 230 T N 0.647 115.234 114.554 0.055 0.000 3.044 230 T HA 0.152 4.533 4.350 0.052 0.000 0.250 230 T C 0.519 175.216 174.700 -0.004 0.000 1.081 230 T CA 0.120 62.233 62.100 0.022 0.000 1.040 230 T CB -0.075 68.825 68.868 0.054 0.000 0.962 230 T HN 0.748 nan 8.240 nan 0.000 0.506 231 N N 0.220 118.918 118.700 -0.003 0.000 3.127 231 N HA 0.237 5.009 4.740 0.052 0.000 0.239 231 N C -1.698 173.799 175.510 -0.022 0.000 1.407 231 N CA -0.860 52.172 53.050 -0.031 0.000 0.891 231 N CB 0.950 39.395 38.487 -0.071 0.000 1.447 231 N HN 0.110 nan 8.380 nan 0.000 0.507 232 L N 0.912 122.116 121.223 -0.032 0.000 2.350 232 L HA 0.587 4.959 4.340 0.052 0.000 0.275 232 L C 1.297 178.147 176.870 -0.035 0.000 1.099 232 L CA -0.832 53.994 54.840 -0.023 0.000 0.808 232 L CB 1.071 43.117 42.059 -0.022 0.000 1.149 232 L HN 0.810 nan 8.230 nan 0.000 0.442 233 A N 2.360 125.167 122.820 -0.023 0.000 2.536 233 A HA 0.398 4.749 4.320 0.052 0.000 0.234 233 A C 0.614 178.179 177.584 -0.032 0.000 1.076 233 A CA 0.073 52.095 52.037 -0.025 0.000 0.769 233 A CB 0.078 19.071 19.000 -0.012 0.000 1.020 233 A HN 0.862 nan 8.150 nan 0.000 0.508 234 A N 0.354 123.156 122.820 -0.030 0.000 2.587 234 A HA 0.449 4.800 4.320 0.052 0.000 0.235 234 A C 1.767 179.343 177.584 -0.015 0.000 1.044 234 A CA 1.094 53.116 52.037 -0.026 0.000 0.754 234 A CB -0.923 18.076 19.000 -0.000 0.000 0.968 234 A HN 2.809 nan 8.150 nan 0.000 0.509 235 G N 1.347 110.136 108.800 -0.017 0.000 2.253 235 G HA2 -0.264 3.727 3.960 0.052 0.000 0.251 235 G HA3 -0.264 3.727 3.960 0.052 0.000 0.251 235 G C 0.817 175.710 174.900 -0.013 0.000 0.998 235 G CA 0.443 45.536 45.100 -0.011 0.000 0.621 235 G HN 0.639 nan 8.290 nan 0.000 0.524 236 I N 2.032 122.593 120.570 -0.016 0.000 2.193 236 I HA -0.060 4.141 4.170 0.052 0.000 0.240 236 I C 3.007 179.115 176.117 -0.015 0.000 1.084 236 I CA 2.707 63.998 61.300 -0.014 0.000 1.365 236 I CB -1.699 36.292 38.000 -0.015 0.000 1.064 236 I HN 0.537 nan 8.210 nan 0.000 0.410 237 T N -2.167 112.375 114.554 -0.020 0.000 3.057 237 T HA 0.251 4.632 4.350 0.052 0.000 0.254 237 T C 1.611 176.300 174.700 -0.018 0.000 1.094 237 T CA 0.767 62.855 62.100 -0.020 0.000 1.088 237 T CB 0.319 69.172 68.868 -0.025 0.000 0.934 237 T HN 0.502 nan 8.240 nan 0.000 0.497 238 G N 0.898 109.687 108.800 -0.018 0.000 2.176 238 G HA2 -0.193 3.798 3.960 0.052 0.000 0.253 238 G HA3 -0.193 3.798 3.960 0.052 0.000 0.253 238 G C -0.185 174.704 174.900 -0.018 0.000 0.979 238 G CA 0.053 45.144 45.100 -0.015 0.000 0.641 238 G HN 0.593 nan 8.290 nan 0.000 0.530 239 E N 1.351 121.537 120.200 -0.024 0.000 2.204 239 E HA 0.441 4.823 4.350 0.052 0.000 0.276 239 E C -2.025 174.553 176.600 -0.038 0.000 0.974 239 E CA -1.538 54.846 56.400 -0.028 0.000 0.815 239 E CB 1.830 31.512 29.700 -0.030 0.000 1.119 239 E HN 0.287 nan 8.360 nan 0.000 0.393 240 P HA 0.174 nan 4.420 nan 0.000 0.271 240 P C -0.127 177.127 177.300 -0.077 0.000 1.218 240 P CA -0.131 62.945 63.100 -0.040 0.000 0.780 240 P CB 0.856 32.546 31.700 -0.016 0.000 0.901 241 L N 1.436 122.576 121.223 -0.137 0.000 2.468 241 L HA 0.509 4.880 4.340 0.052 0.000 0.254 241 L C 0.965 177.717 176.870 -0.197 0.000 1.171 241 L CA -0.255 54.426 54.840 -0.264 0.000 0.809 241 L CB 0.698 42.415 42.059 -0.571 0.000 1.155 241 L HN 0.598 nan 8.230 nan 0.000 0.473 242 S N -2.511 113.076 115.700 -0.188 0.000 2.535 242 S HA 0.188 4.689 4.470 0.052 0.000 0.272 242 S C 0.102 174.772 174.600 0.115 0.000 1.149 242 S CA -0.774 57.440 58.200 0.024 0.000 0.888 242 S CB 1.203 64.419 63.200 0.027 0.000 1.110 242 S HN 0.708 nan 8.310 nan 0.000 0.463 243 H N 2.724 121.900 119.070 0.176 0.000 2.422 243 H HA 0.087 4.665 4.556 0.037 0.000 0.298 243 H C 2.067 177.449 175.328 0.090 0.000 1.098 243 H CA 2.656 58.812 56.048 0.180 0.000 1.315 243 H CB -0.471 29.379 29.762 0.146 0.000 1.382 243 H HN 0.839 nan 8.280 nan 0.000 0.523 244 A N 0.582 123.412 122.820 0.018 0.000 1.908 244 A HA -0.229 4.123 4.320 0.052 0.000 0.218 244 A C 2.386 179.925 177.584 -0.075 0.000 1.181 244 A CA 1.846 53.846 52.037 -0.061 0.000 0.627 244 A CB -0.686 18.311 19.000 -0.005 0.000 0.818 244 A HN 0.677 nan 8.150 nan 0.000 0.445 245 E N -0.225 119.948 120.200 -0.046 0.000 2.058 245 E HA -0.151 4.230 4.350 0.052 0.000 0.194 245 E C 1.954 178.520 176.600 -0.057 0.000 0.997 245 E CA 1.610 57.978 56.400 -0.053 0.000 0.801 245 E CB -0.143 29.520 29.700 -0.062 0.000 0.746 245 E HN 0.350 nan 8.360 nan 0.000 0.450 246 V N 1.422 121.309 119.914 -0.046 0.000 2.295 246 V HA -0.278 3.873 4.120 0.052 0.000 0.246 246 V C 2.508 178.567 176.094 -0.058 0.000 1.049 246 V CA 1.550 63.843 62.300 -0.012 0.000 1.024 246 V CB -0.478 31.405 31.823 0.101 0.000 0.648 246 V HN 0.335 nan 8.190 nan 0.000 0.447 247 L N -0.033 121.090 121.223 -0.166 0.000 2.083 247 L HA -0.171 4.201 4.340 0.052 0.000 0.209 247 L C 2.736 179.552 176.870 -0.089 0.000 1.083 247 L CA 1.488 56.235 54.840 -0.155 0.000 0.752 247 L CB -0.801 41.109 42.059 -0.249 0.000 0.899 247 L HN 0.374 nan 8.230 nan 0.000 0.433 248 A N 0.150 122.921 122.820 -0.082 0.000 1.858 248 A HA -0.207 4.144 4.320 0.052 0.000 0.216 248 A C 2.539 180.084 177.584 -0.065 0.000 1.190 248 A CA 1.877 53.876 52.037 -0.063 0.000 0.617 248 A CB -0.803 18.165 19.000 -0.053 0.000 0.827 248 A HN 0.399 nan 8.150 nan 0.000 0.443 249 A N -0.603 122.179 122.820 -0.064 0.000 1.933 249 A HA 0.117 4.468 4.320 0.052 0.000 0.218 249 A C 2.402 179.920 177.584 -0.110 0.000 1.175 249 A CA 1.964 53.956 52.037 -0.074 0.000 0.628 249 A CB -1.376 17.591 19.000 -0.055 0.000 0.814 249 A HN 0.756 nan 8.150 nan 0.000 0.444 250 G N -0.534 108.205 108.800 -0.102 0.000 2.418 250 G HA2 0.003 3.995 3.960 0.052 0.000 0.217 250 G HA3 0.003 3.995 3.960 0.052 0.000 0.217 250 G C 1.735 176.541 174.900 -0.156 0.000 1.158 250 G CA 1.437 46.444 45.100 -0.155 0.000 0.771 250 G HN 0.784 nan 8.290 nan 0.000 0.545 251 A N 1.132 123.896 122.820 -0.093 0.000 1.898 251 A HA 0.354 4.705 4.320 0.052 0.000 0.216 251 A C 2.817 180.349 177.584 -0.087 0.000 1.181 251 A CA 2.051 54.044 52.037 -0.074 0.000 0.620 251 A CB -0.793 18.179 19.000 -0.048 0.000 0.819 251 A HN 0.788 nan 8.150 nan 0.000 0.442 252 A N -0.584 122.183 122.820 -0.088 0.000 1.940 252 A HA -0.070 4.282 4.320 0.052 0.000 0.219 252 A C 2.144 179.665 177.584 -0.105 0.000 1.176 252 A CA 2.071 54.059 52.037 -0.082 0.000 0.631 252 A CB -0.541 18.416 19.000 -0.073 0.000 0.814 252 A HN 0.448 nan 8.150 nan 0.000 0.446 253 S N -0.908 114.699 115.700 -0.154 0.000 2.557 253 S HA 0.441 4.943 4.470 0.052 0.000 0.223 253 S C 1.800 176.259 174.600 -0.235 0.000 0.969 253 S CA 0.337 58.421 58.200 -0.193 0.000 0.927 253 S CB 0.193 63.245 63.200 -0.246 0.000 0.806 253 S HN 0.745 nan 8.310 nan 0.000 0.489 254 A N 2.317 125.019 122.820 -0.197 0.000 1.859 254 A HA -0.185 4.166 4.320 0.052 0.000 0.218 254 A C 2.269 179.789 177.584 -0.107 0.000 1.209 254 A CA 2.481 54.420 52.037 -0.163 0.000 0.639 254 A CB -1.584 17.364 19.000 -0.087 0.000 0.835 254 A HN 0.451 nan 8.150 nan 0.000 0.450 255 T N -0.951 113.559 114.554 -0.073 0.000 2.833 255 T HA -0.141 4.241 4.350 0.052 0.000 0.269 255 T C 2.025 176.695 174.700 -0.050 0.000 1.054 255 T CA 1.436 63.509 62.100 -0.045 0.000 1.135 255 T CB -0.229 68.618 68.868 -0.035 0.000 0.869 255 T HN 0.522 nan 8.240 nan 0.000 0.466 256 R N 0.234 120.689 120.500 -0.075 0.000 2.073 256 R HA -0.005 4.366 4.340 0.052 0.000 0.229 256 R C 2.297 178.555 176.300 -0.071 0.000 1.120 256 R CA 1.016 57.075 56.100 -0.068 0.000 0.967 256 R CB -0.169 30.083 30.300 -0.080 0.000 0.862 256 R HN 0.249 nan 8.270 nan 0.000 0.436 257 M N -0.309 119.211 119.600 -0.133 0.000 2.086 257 M HA -0.046 4.465 4.480 0.052 0.000 0.261 257 M C 2.351 178.671 176.300 0.033 0.000 1.067 257 M CA 1.760 56.984 55.300 -0.126 0.000 1.116 257 M CB -1.402 30.917 32.600 -0.469 0.000 1.348 257 M HN 0.322 nan 8.290 nan 0.000 0.407 258 G N -0.271 108.547 108.800 0.030 0.000 2.422 258 G HA2 -0.063 3.928 3.960 0.052 0.000 0.218 258 G HA3 -0.063 3.928 3.960 0.052 0.000 0.218 258 G C 1.655 176.582 174.900 0.044 0.000 1.146 258 G CA 1.193 46.337 45.100 0.073 0.000 0.769 258 G HN 0.548 nan 8.290 nan 0.000 0.547 259 A N 0.358 123.187 122.820 0.016 0.000 1.930 259 A HA 0.099 4.451 4.320 0.052 0.000 0.217 259 A C 2.330 179.917 177.584 0.006 0.000 1.175 259 A CA 1.651 53.692 52.037 0.006 0.000 0.627 259 A CB -0.380 18.616 19.000 -0.006 0.000 0.815 259 A HN 0.459 nan 8.150 nan 0.000 0.443 260 L N -0.117 121.114 121.223 0.014 0.000 2.027 260 L HA -0.068 4.303 4.340 0.052 0.000 0.206 260 L C 2.256 179.138 176.870 0.020 0.000 1.074 260 L CA 1.662 56.512 54.840 0.018 0.000 0.745 260 L CB -0.602 41.477 42.059 0.032 0.000 0.898 260 L HN 0.388 nan 8.230 nan 0.000 0.433 261 L N -0.334 120.924 121.223 0.058 0.000 2.012 261 L HA -0.224 4.148 4.340 0.052 0.000 0.210 261 L C 2.722 179.577 176.870 -0.026 0.000 1.073 261 L CA 1.355 56.223 54.840 0.047 0.000 0.748 261 L CB -1.103 41.024 42.059 0.114 0.000 0.891 261 L HN 0.419 nan 8.230 nan 0.000 0.431 262 A N -0.077 122.740 122.820 -0.006 0.000 1.908 262 A HA -0.308 4.044 4.320 0.052 0.000 0.218 262 A C 1.973 179.521 177.584 -0.059 0.000 1.181 262 A CA 2.312 54.335 52.037 -0.024 0.000 0.627 262 A CB -0.705 18.295 19.000 0.000 0.000 0.818 262 A HN 0.458 nan 8.150 nan 0.000 0.445 263 D N -1.101 119.268 120.400 -0.053 0.000 2.183 263 D HA -0.075 4.596 4.640 0.052 0.000 0.203 263 D C 1.765 177.995 176.300 -0.118 0.000 0.969 263 D CA 1.202 55.165 54.000 -0.062 0.000 0.842 263 D CB 0.069 40.848 40.800 -0.035 0.000 0.957 263 D HN 0.151 nan 8.370 nan 0.000 0.484 264 V N 0.387 120.205 119.914 -0.160 0.000 2.323 264 V HA -0.165 3.987 4.120 0.052 0.000 0.244 264 V C 2.430 178.100 176.094 -0.707 0.000 1.041 264 V CA 1.155 63.287 62.300 -0.280 0.000 1.025 264 V CB -0.350 31.364 31.823 -0.182 0.000 0.656 264 V HN 0.298 nan 8.190 nan 0.000 0.451 265 I N 0.694 120.839 120.570 -0.708 0.000 2.286 265 I HA -0.246 3.956 4.170 0.052 0.000 0.248 265 I C 2.609 178.439 176.117 -0.479 0.000 1.115 265 I CA 1.432 62.151 61.300 -0.969 0.000 1.392 265 I CB -0.542 37.251 38.000 -0.345 0.000 1.065 265 I HN 0.294 nan 8.210 nan 0.000 0.418 266 A N 0.772 123.478 122.820 -0.190 0.000 2.076 266 A HA -0.186 4.165 4.320 0.052 0.000 0.220 266 A C 2.225 179.826 177.584 0.028 0.000 1.160 266 A CA 1.427 53.465 52.037 0.002 0.000 0.653 266 A CB -0.537 18.448 19.000 -0.024 0.000 0.801 266 A HN 0.398 nan 8.150 nan 0.000 0.455 267 R N -1.683 118.766 120.500 -0.084 0.000 2.310 267 R HA 0.201 4.573 4.340 0.052 0.000 0.202 267 R C -0.320 176.110 176.300 0.218 0.000 0.933 267 R CA -0.371 55.749 56.100 0.034 0.000 1.054 267 R CB 0.024 30.325 30.300 0.002 0.000 0.985 267 R HN 0.396 nan 8.270 nan 0.000 0.489 268 F N 0.000 120.035 119.950 0.142 0.000 2.286 268 F HA 0.000 4.558 4.527 0.051 0.000 0.279 268 F CA 0.000 58.047 58.000 0.079 0.000 1.383 268 F CB 0.000 38.914 39.000 -0.143 0.000 1.145 268 F HN 0.000 nan 8.300 nan 0.000 0.574