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 1qwy_1_A DATA FIRST_RESID 45 DATA SEQUENCE VSYGTYYTID SNGDYHHTPD GNWNQAMFDN KEYSYTFVDA QGHTHYFYNC DATA SEQUENCE YPKNANANGS GQTYVNPATA GDNNDYTASQ SQQHINQYGY QSNVGPDASY DATA SEQUENCE YSXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXSG HAKDASWLTS DATA SEQUENCE RKQLQPYGQY HGGGAHYGVD YAMPENSPVY SLTDGTVVQA GWSNYGGGNQ DATA SEQUENCE VTIKEANSNN YQWYMHNNRL TVSAGDKVKA GDQIAYSGST GNSTAPHVHF DATA SEQUENCE QRMSGGIGNQ YAVDPTSYLQ 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 45 V HA 0.000 nan 4.120 nan 0.000 0.244 45 V C 0.000 175.877 176.094 -0.361 0.000 1.182 45 V CA 0.000 62.036 62.300 -0.441 0.000 1.235 45 V CB 0.000 31.655 31.823 -0.279 0.000 1.184 46 S N -0.283 115.313 115.700 -0.174 0.000 2.446 46 S HA 0.030 4.505 4.470 0.009 0.000 0.225 46 S C 1.088 175.891 174.600 0.337 0.000 1.016 46 S CA 1.200 59.549 58.200 0.249 0.000 0.943 46 S CB -0.747 62.662 63.200 0.348 0.000 0.786 46 S HN 1.242 nan 8.310 nan 0.000 0.508 47 Y N 1.568 121.952 120.300 0.140 0.000 3.721 47 Y HA -0.166 4.389 4.550 0.009 0.000 0.218 47 Y C 1.451 177.433 175.900 0.136 0.000 1.188 47 Y CA 0.650 58.808 58.100 0.097 0.000 1.607 47 Y CB -2.101 36.410 38.460 0.085 0.000 1.496 47 Y HN 0.676 nan 8.280 nan 0.000 0.626 48 G N -1.420 107.496 108.800 0.194 0.000 2.157 48 G HA2 -0.202 3.763 3.960 0.009 0.000 0.248 48 G HA3 -0.202 3.763 3.960 0.009 0.000 0.248 48 G C 0.275 175.280 174.900 0.175 0.000 0.979 48 G CA 0.741 45.933 45.100 0.153 0.000 0.650 48 G HN 1.235 nan 8.290 nan 0.000 0.529 49 T N -2.572 112.152 114.554 0.283 0.000 2.883 49 T HA 0.729 5.084 4.350 0.009 0.000 0.284 49 T C 0.159 174.979 174.700 0.200 0.000 1.041 49 T CA -0.941 61.340 62.100 0.302 0.000 1.007 49 T CB 1.852 71.041 68.868 0.536 0.000 1.220 49 T HN 0.336 nan 8.240 nan 0.000 0.552 50 Y N 0.562 121.034 120.300 0.287 0.000 2.298 50 Y HA 0.529 5.084 4.550 0.008 0.000 0.329 50 Y C 0.038 176.058 175.900 0.200 0.000 1.293 50 Y CA -0.169 58.027 58.100 0.160 0.000 1.388 50 Y CB 0.672 39.176 38.460 0.072 0.000 1.309 50 Y HN 0.828 nan 8.280 nan 0.000 0.544 51 Y N -2.691 117.687 120.300 0.131 0.000 2.581 51 Y HA 0.709 5.264 4.550 0.009 0.000 0.337 51 Y C -1.280 174.532 175.900 -0.147 0.000 1.108 51 Y CA -1.417 56.603 58.100 -0.133 0.000 1.033 51 Y CB 1.094 39.351 38.460 -0.339 0.000 1.318 51 Y HN 0.421 nan 8.280 nan 0.000 0.459 52 T N 4.164 118.631 114.554 -0.144 0.000 2.807 52 T HA 0.569 4.925 4.350 0.009 0.000 0.279 52 T C -0.470 174.022 174.700 -0.347 0.000 0.993 52 T CA -0.543 61.407 62.100 -0.250 0.000 0.970 52 T CB 0.875 69.565 68.868 -0.297 0.000 0.950 52 T HN 0.591 nan 8.240 nan 0.000 0.441 53 I N 4.106 124.472 120.570 -0.340 0.000 2.342 53 I HA 0.264 4.439 4.170 0.009 0.000 0.291 53 I C 0.515 176.419 176.117 -0.354 0.000 1.010 53 I CA -0.816 60.191 61.300 -0.488 0.000 1.308 53 I CB 1.029 38.686 38.000 -0.571 0.000 1.400 53 I HN 0.693 nan 8.210 nan 0.000 0.488 54 D N 3.629 123.835 120.400 -0.322 0.000 2.478 54 D HA 0.061 4.706 4.640 0.009 0.000 0.269 54 D C 1.193 177.400 176.300 -0.154 0.000 1.232 54 D CA -0.507 53.350 54.000 -0.238 0.000 1.059 54 D CB 0.479 41.136 40.800 -0.238 0.000 1.104 54 D HN 0.493 nan 8.370 nan 0.000 0.566 55 S N -0.753 114.890 115.700 -0.095 0.000 2.442 55 S HA -0.182 4.293 4.470 0.009 0.000 0.236 55 S C 1.046 175.614 174.600 -0.053 0.000 1.007 55 S CA 0.638 58.800 58.200 -0.063 0.000 0.965 55 S CB -0.550 62.630 63.200 -0.034 0.000 0.773 55 S HN 0.491 nan 8.310 nan 0.000 0.504 56 N N 1.195 119.863 118.700 -0.053 0.000 2.336 56 N HA 0.213 4.958 4.740 0.009 0.000 0.189 56 N C 1.286 176.784 175.510 -0.020 0.000 1.113 56 N CA 0.771 53.809 53.050 -0.021 0.000 0.858 56 N CB 0.408 38.894 38.487 -0.001 0.000 0.970 56 N HN 0.678 nan 8.380 nan 0.000 0.471 57 G N 0.642 109.381 108.800 -0.102 0.000 2.176 57 G HA2 -0.215 3.750 3.960 0.009 0.000 0.253 57 G HA3 -0.215 3.750 3.960 0.009 0.000 0.253 57 G C -0.368 174.389 174.900 -0.239 0.000 0.979 57 G CA -0.099 44.886 45.100 -0.192 0.000 0.641 57 G HN 0.257 nan 8.290 nan 0.000 0.530 58 D N -0.409 119.904 120.400 -0.144 0.000 2.329 58 D HA 0.526 5.171 4.640 0.009 0.000 0.246 58 D C 0.044 176.163 176.300 -0.301 0.000 1.111 58 D CA 0.223 54.142 54.000 -0.136 0.000 0.941 58 D CB 0.606 41.376 40.800 -0.051 0.000 1.169 58 D HN 0.276 nan 8.370 nan 0.000 0.441 59 Y N 0.061 120.015 120.300 -0.577 0.000 2.377 59 Y HA 0.237 4.792 4.550 0.009 0.000 0.339 59 Y C 0.443 175.947 175.900 -0.659 0.000 1.011 59 Y CA -0.656 57.078 58.100 -0.611 0.000 1.093 59 Y CB 1.439 39.401 38.460 -0.830 0.000 1.201 59 Y HN 0.193 nan 8.280 nan 0.000 0.455 60 H N 3.395 122.189 119.070 -0.461 0.000 2.708 60 H HA 0.258 4.819 4.556 0.009 0.000 0.320 60 H C -0.857 174.306 175.328 -0.274 0.000 0.991 60 H CA -0.632 55.193 56.048 -0.371 0.000 1.243 60 H CB 0.816 29.861 29.762 -1.195 0.000 1.446 60 H HN 0.684 nan 8.280 nan 0.000 0.502 61 H N 2.677 121.798 119.070 0.085 0.000 2.467 61 H HA 0.254 4.815 4.556 0.009 0.000 0.326 61 H C 0.402 175.947 175.328 0.363 0.000 1.094 61 H CA -0.243 55.879 56.048 0.124 0.000 1.253 61 H CB 1.875 31.439 29.762 -0.330 0.000 1.439 61 H HN 0.638 nan 8.280 nan 0.000 0.479 62 T N -0.310 114.521 114.554 0.463 0.000 2.896 62 T HA 0.221 4.576 4.350 0.009 0.000 0.297 62 T C -2.369 172.608 174.700 0.462 0.000 1.108 62 T CA -1.949 60.415 62.100 0.441 0.000 1.004 62 T CB 2.799 71.854 68.868 0.312 0.000 1.159 62 T HN 0.210 nan 8.240 nan 0.000 0.499 63 P HA 0.120 nan 4.420 nan 0.000 0.236 63 P C 0.204 177.755 177.300 0.419 0.000 1.177 63 P CA 0.857 64.200 63.100 0.404 0.000 0.773 63 P CB 0.027 31.909 31.700 0.304 0.000 0.878 64 D N -3.141 117.385 120.400 0.210 0.000 2.525 64 D HA 0.170 4.815 4.640 0.009 0.000 0.231 64 D C 1.324 177.327 176.300 -0.495 0.000 1.216 64 D CA 0.180 54.095 54.000 -0.141 0.000 0.813 64 D CB -0.509 40.269 40.800 -0.037 0.000 1.108 64 D HN 0.140 nan 8.370 nan 0.000 0.524 65 G N 0.915 109.556 108.800 -0.265 0.000 2.179 65 G HA2 -0.336 3.629 3.960 0.009 0.000 0.260 65 G HA3 -0.336 3.629 3.960 0.009 0.000 0.260 65 G C 0.078 174.942 174.900 -0.060 0.000 0.977 65 G CA 0.128 45.106 45.100 -0.203 0.000 0.641 65 G HN 0.581 nan 8.290 nan 0.000 0.533 66 N N 0.046 118.732 118.700 -0.024 0.000 2.439 66 N HA 0.481 5.226 4.740 0.009 0.000 0.243 66 N C -0.744 174.809 175.510 0.071 0.000 1.088 66 N CA -0.451 52.600 53.050 0.002 0.000 0.940 66 N CB 0.064 38.537 38.487 -0.023 0.000 1.180 66 N HN 0.437 nan 8.380 nan 0.000 0.505 67 W N 4.327 125.543 121.300 -0.140 0.000 2.915 67 W HA 0.495 5.160 4.660 0.008 0.000 0.337 67 W C -1.412 174.994 176.519 -0.188 0.000 1.102 67 W CA -0.613 56.608 57.345 -0.207 0.000 1.224 67 W CB 0.989 30.307 29.460 -0.237 0.000 1.416 67 W HN 0.625 nan 8.180 nan 0.000 0.503 68 N N 2.157 120.104 118.700 -1.256 0.000 2.525 68 N HA 0.244 4.989 4.740 0.009 0.000 0.270 68 N C 0.141 174.637 175.510 -1.689 0.000 1.321 68 N CA -0.696 51.609 53.050 -1.241 0.000 0.797 68 N CB 1.454 39.600 38.487 -0.568 0.000 1.529 68 N HN 0.404 nan 8.380 nan 0.000 0.491 69 Q N 0.602 119.736 119.800 -1.109 0.000 2.135 69 Q HA -0.037 4.308 4.340 0.009 0.000 0.204 69 Q C 1.658 177.470 176.000 -0.313 0.000 0.981 69 Q CA 2.483 57.906 55.803 -0.633 0.000 0.856 69 Q CB -0.718 27.849 28.738 -0.285 0.000 0.902 69 Q HN 0.796 nan 8.270 nan 0.000 0.425 70 A N -0.093 122.545 122.820 -0.304 0.000 1.978 70 A HA -0.196 4.129 4.320 0.009 0.000 0.220 70 A C 2.079 179.595 177.584 -0.113 0.000 1.170 70 A CA 1.730 53.670 52.037 -0.162 0.000 0.636 70 A CB -0.567 18.342 19.000 -0.152 0.000 0.810 70 A HN 0.536 nan 8.150 nan 0.000 0.448 71 M N -2.248 117.232 119.600 -0.201 0.000 2.117 71 M HA -0.084 4.402 4.480 0.009 0.000 0.262 71 M C 2.106 178.596 176.300 0.318 0.000 1.065 71 M CA 1.727 57.021 55.300 -0.010 0.000 1.114 71 M CB -0.401 32.071 32.600 -0.214 0.000 1.361 71 M HN 0.531 nan 8.290 nan 0.000 0.408 72 F N 1.595 121.676 119.950 0.219 0.000 2.146 72 F HA -0.194 4.339 4.527 0.009 0.000 0.298 72 F C 1.860 177.789 175.800 0.216 0.000 1.096 72 F CA 1.615 59.871 58.000 0.427 0.000 1.275 72 F CB -0.316 38.962 39.000 0.463 0.000 1.008 72 F HN 0.111 nan 8.300 nan 0.000 0.480 73 D N 0.101 120.527 120.400 0.043 0.000 2.149 73 D HA -0.190 4.455 4.640 0.009 0.000 0.198 73 D C 1.476 177.700 176.300 -0.126 0.000 0.990 73 D CA 1.436 55.392 54.000 -0.074 0.000 0.839 73 D CB -0.588 40.207 40.800 -0.009 0.000 0.948 73 D HN 0.376 nan 8.370 nan 0.000 0.460 74 N N 0.170 118.822 118.700 -0.080 0.000 2.398 74 N HA 0.047 4.792 4.740 0.009 0.000 0.188 74 N C -0.424 175.001 175.510 -0.141 0.000 1.122 74 N CA -0.002 52.998 53.050 -0.084 0.000 0.866 74 N CB 0.172 38.635 38.487 -0.040 0.000 0.970 74 N HN 0.013 nan 8.380 nan 0.000 0.462 75 K N 0.188 120.450 120.400 -0.229 0.000 3.148 75 K HA -0.238 4.087 4.320 0.009 0.000 0.267 75 K C -0.333 175.970 176.600 -0.495 0.000 0.996 75 K CA 0.379 56.349 56.287 -0.529 0.000 0.737 75 K CB -1.229 30.974 32.500 -0.495 0.000 1.308 75 K HN 0.488 nan 8.250 nan 0.000 0.470 76 E N -0.221 119.909 120.200 -0.117 0.000 2.482 76 E HA -0.091 4.264 4.350 0.009 0.000 0.196 76 E C 0.217 176.863 176.600 0.077 0.000 1.047 76 E CA 0.267 56.712 56.400 0.075 0.000 0.869 76 E CB -0.033 29.840 29.700 0.290 0.000 0.836 76 E HN 0.514 nan 8.360 nan 0.000 0.520 77 Y N -0.145 120.108 120.300 -0.078 0.000 2.397 77 Y HA 0.107 4.662 4.550 0.009 0.000 0.335 77 Y C 1.261 177.143 175.900 -0.030 0.000 1.213 77 Y CA -0.376 57.518 58.100 -0.344 0.000 1.391 77 Y CB 0.612 38.679 38.460 -0.654 0.000 1.293 77 Y HN -0.197 nan 8.280 nan 0.000 0.557 78 S N 0.272 116.102 115.700 0.216 0.000 2.540 78 S HA 0.256 4.731 4.470 0.009 0.000 0.222 78 S C -0.711 173.981 174.600 0.154 0.000 1.008 78 S CA -0.147 58.163 58.200 0.184 0.000 0.939 78 S CB -0.213 63.138 63.200 0.251 0.000 0.865 78 S HN 0.757 nan 8.310 nan 0.000 0.499 79 Y N 1.838 122.179 120.300 0.069 0.000 2.521 79 Y HA 0.529 5.084 4.550 0.009 0.000 0.332 79 Y C -1.062 174.842 175.900 0.007 0.000 1.121 79 Y CA -0.386 57.657 58.100 -0.095 0.000 1.037 79 Y CB 1.771 40.206 38.460 -0.042 0.000 1.330 79 Y HN 0.243 nan 8.280 nan 0.000 0.452 80 T N 2.585 116.747 114.554 -0.654 0.000 2.900 80 T HA 0.833 5.189 4.350 0.009 0.000 0.303 80 T C -1.355 172.967 174.700 -0.631 0.000 1.142 80 T CA -0.611 61.150 62.100 -0.566 0.000 1.007 80 T CB 1.897 70.442 68.868 -0.539 0.000 1.156 80 T HN 0.810 nan 8.240 nan 0.000 0.490 81 F N -0.541 119.145 119.950 -0.441 0.000 2.662 81 F HA 0.844 5.376 4.527 0.008 0.000 0.312 81 F C -1.901 173.738 175.800 -0.268 0.000 1.113 81 F CA -1.638 56.136 58.000 -0.376 0.000 0.951 81 F CB 0.948 39.729 39.000 -0.365 0.000 1.344 81 F HN 0.483 nan 8.300 nan 0.000 0.462 82 V N 2.495 122.474 119.914 0.108 0.000 2.384 82 V HA 0.325 4.451 4.120 0.009 0.000 0.287 82 V C -0.608 175.586 176.094 0.166 0.000 1.020 82 V CA -0.560 61.776 62.300 0.060 0.000 0.850 82 V CB 1.060 32.861 31.823 -0.037 0.000 0.987 82 V HN 0.893 nan 8.190 nan 0.000 0.436 83 D N 4.567 125.099 120.400 0.219 0.000 2.414 83 D HA 0.330 4.975 4.640 0.009 0.000 0.251 83 D C 1.235 177.550 176.300 0.025 0.000 1.252 83 D CA 0.054 54.141 54.000 0.145 0.000 0.999 83 D CB 1.167 42.110 40.800 0.238 0.000 1.093 83 D HN 0.460 nan 8.370 nan 0.000 0.515 84 A N -0.513 122.306 122.820 -0.001 0.000 2.070 84 A HA -0.174 4.151 4.320 0.009 0.000 0.220 84 A C 1.830 179.380 177.584 -0.058 0.000 1.159 84 A CA 1.252 53.269 52.037 -0.035 0.000 0.656 84 A CB -0.640 18.341 19.000 -0.032 0.000 0.800 84 A HN 0.483 nan 8.150 nan 0.000 0.453 85 Q N -1.521 118.233 119.800 -0.078 0.000 2.403 85 Q HA 0.331 4.676 4.340 0.009 0.000 0.203 85 Q C 1.166 176.924 176.000 -0.403 0.000 0.932 85 Q CA 0.759 56.443 55.803 -0.197 0.000 0.945 85 Q CB 0.167 28.815 28.738 -0.151 0.000 1.045 85 Q HN 0.875 nan 8.270 nan 0.000 0.511 86 G N -0.138 108.501 108.800 -0.269 0.000 2.157 86 G HA2 -0.237 3.728 3.960 0.009 0.000 0.248 86 G HA3 -0.237 3.728 3.960 0.009 0.000 0.248 86 G C -0.307 174.450 174.900 -0.237 0.000 0.979 86 G CA -0.205 44.757 45.100 -0.229 0.000 0.650 86 G HN 0.403 nan 8.290 nan 0.000 0.529 87 H N 1.103 120.187 119.070 0.022 0.000 2.646 87 H HA 0.436 4.997 4.556 0.009 0.000 0.325 87 H C 0.391 175.659 175.328 -0.100 0.000 1.075 87 H CA 0.549 56.584 56.048 -0.022 0.000 1.421 87 H CB 0.792 30.579 29.762 0.041 0.000 1.461 87 H HN 0.116 nan 8.280 nan 0.000 0.525 88 T N 4.489 118.967 114.554 -0.127 0.000 2.856 88 T HA 0.148 4.503 4.350 0.009 0.000 0.292 88 T C 0.348 174.646 174.700 -0.669 0.000 0.980 88 T CA -0.404 61.448 62.100 -0.413 0.000 1.091 88 T CB 0.340 68.850 68.868 -0.597 0.000 0.936 88 T HN 0.465 nan 8.240 nan 0.000 0.503 89 H N 2.821 121.396 119.070 -0.825 0.000 2.551 89 H HA 0.248 4.809 4.556 0.009 0.000 0.321 89 H C -0.968 173.773 175.328 -0.978 0.000 1.028 89 H CA -0.362 55.182 56.048 -0.841 0.000 1.215 89 H CB 0.788 29.868 29.762 -1.137 0.000 1.414 89 H HN 0.575 nan 8.280 nan 0.000 0.480 90 Y N 2.632 122.570 120.300 -0.603 0.000 2.331 90 Y HA 0.233 4.789 4.550 0.009 0.000 0.338 90 Y C -0.315 175.294 175.900 -0.485 0.000 0.992 90 Y CA -0.645 57.104 58.100 -0.585 0.000 1.121 90 Y CB 0.848 38.874 38.460 -0.723 0.000 1.184 90 Y HN 0.434 nan 8.280 nan 0.000 0.469 91 F N 3.048 123.009 119.950 0.019 0.000 2.444 91 F HA 0.449 4.981 4.527 0.009 0.000 0.342 91 F C -0.960 174.953 175.800 0.187 0.000 1.121 91 F CA -1.132 56.987 58.000 0.199 0.000 0.997 91 F CB 0.876 39.962 39.000 0.144 0.000 1.130 91 F HN 0.361 nan 8.300 nan 0.000 0.454 92 Y N 1.698 122.294 120.300 0.493 0.000 2.345 92 Y HA 0.272 4.827 4.550 0.009 0.000 0.331 92 Y C 0.203 176.328 175.900 0.375 0.000 0.959 92 Y CA -1.426 56.934 58.100 0.433 0.000 1.204 92 Y CB 1.082 39.801 38.460 0.432 0.000 1.135 92 Y HN 0.695 nan 8.280 nan 0.000 0.477 93 N N 0.344 119.314 118.700 0.449 0.000 2.725 93 N HA -0.221 4.524 4.740 0.009 0.000 0.249 93 N C -0.926 174.798 175.510 0.357 0.000 1.103 93 N CA 1.073 54.335 53.050 0.352 0.000 0.707 93 N CB -1.241 37.429 38.487 0.305 0.000 1.043 93 N HN 0.666 nan 8.380 nan 0.000 0.553 94 C N -4.088 115.460 119.300 0.413 0.000 3.259 94 C HA 0.783 5.248 4.460 0.009 0.000 0.344 94 C C -1.420 173.822 174.990 0.420 0.000 1.401 94 C CA -1.575 57.688 59.018 0.408 0.000 1.219 94 C CB 1.049 29.062 27.740 0.455 0.000 1.521 94 C HN 0.266 nan 8.230 nan 0.000 0.455 95 Y N 1.369 121.749 120.300 0.133 0.000 2.513 95 Y HA 0.732 5.288 4.550 0.010 0.000 0.340 95 Y C -2.632 173.095 175.900 -0.289 0.000 1.055 95 Y CA -1.674 56.310 58.100 -0.192 0.000 1.020 95 Y CB 2.219 40.579 38.460 -0.166 0.000 1.301 95 Y HN 0.789 nan 8.280 nan 0.000 0.453 96 P HA 0.155 nan 4.420 nan 0.000 0.271 96 P C -1.482 175.716 177.300 -0.170 0.000 1.216 96 P CA -0.099 62.642 63.100 -0.598 0.000 0.776 96 P CB 1.118 32.313 31.700 -0.842 0.000 0.881 97 K N 2.731 123.171 120.400 0.067 0.000 2.201 97 K HA 0.178 4.503 4.320 0.009 0.000 0.278 97 K C 0.311 176.984 176.600 0.121 0.000 1.027 97 K CA -0.499 55.848 56.287 0.099 0.000 0.909 97 K CB 0.301 32.867 32.500 0.109 0.000 1.062 97 K HN 0.381 nan 8.250 nan 0.000 0.465 98 N N 0.319 119.062 118.700 0.072 0.000 2.740 98 N HA -0.194 4.551 4.740 0.009 0.000 0.248 98 N C -0.709 174.847 175.510 0.076 0.000 1.062 98 N CA 0.886 53.973 53.050 0.062 0.000 0.704 98 N CB -1.377 37.142 38.487 0.054 0.000 0.968 98 N HN 0.771 nan 8.380 nan 0.000 0.547 99 A N 1.189 123.972 122.820 -0.062 0.000 2.540 99 A HA 0.174 4.499 4.320 0.009 0.000 0.239 99 A C 1.306 178.707 177.584 -0.305 0.000 1.061 99 A CA 0.292 52.116 52.037 -0.355 0.000 0.758 99 A CB 0.167 18.764 19.000 -0.673 0.000 0.991 99 A HN 0.451 nan 8.150 nan 0.000 0.502 100 N N 0.871 119.368 118.700 -0.338 0.000 2.273 100 N HA 0.438 5.184 4.740 0.009 0.000 0.231 100 N C -0.374 174.896 175.510 -0.400 0.000 1.134 100 N CA 0.499 53.382 53.050 -0.278 0.000 0.856 100 N CB 0.380 38.788 38.487 -0.132 0.000 1.068 100 N HN 0.750 nan 8.380 nan 0.000 0.510 101 A N -0.032 122.405 122.820 -0.638 0.000 2.572 101 A HA 0.566 4.892 4.320 0.009 0.000 0.295 101 A C -1.081 176.191 177.584 -0.520 0.000 1.072 101 A CA -0.852 50.841 52.037 -0.573 0.000 0.691 101 A CB 1.093 19.706 19.000 -0.645 0.000 1.291 101 A HN 0.134 nan 8.150 nan 0.000 0.404 102 N N 0.332 118.861 118.700 -0.285 0.000 2.530 102 N HA 0.589 5.335 4.740 0.009 0.000 0.273 102 N C 0.241 175.688 175.510 -0.105 0.000 1.173 102 N CA 0.757 53.722 53.050 -0.141 0.000 0.967 102 N CB 1.633 40.073 38.487 -0.079 0.000 1.109 102 N HN 0.997 nan 8.380 nan 0.000 0.453 103 G N -1.023 107.768 108.800 -0.015 0.000 2.866 103 G HA2 0.695 4.660 3.960 0.009 0.000 0.289 103 G HA3 0.695 4.660 3.960 0.009 0.000 0.289 103 G C -1.339 173.409 174.900 -0.254 0.000 1.396 103 G CA -0.514 44.441 45.100 -0.242 0.000 0.848 103 G HN 0.646 nan 8.290 nan 0.000 0.515 104 S N -2.082 113.174 115.700 -0.741 0.000 2.587 104 S HA 0.851 5.326 4.470 0.009 0.000 0.269 104 S C -0.120 173.776 174.600 -1.173 0.000 1.154 104 S CA 0.045 57.816 58.200 -0.715 0.000 0.824 104 S CB 1.429 64.444 63.200 -0.309 0.000 1.118 104 S HN 1.812 nan 8.310 nan 0.000 0.462 105 G N 0.006 107.596 108.800 -2.017 0.000 3.217 105 G HA2 0.645 4.610 3.960 0.009 0.000 0.213 105 G HA3 0.645 4.610 3.960 0.009 0.000 0.213 105 G C -1.395 173.171 174.900 -0.556 0.000 1.294 105 G CA -0.667 43.589 45.100 -1.406 0.000 0.987 105 G HN 0.640 nan 8.290 nan 0.000 0.584 106 Q N -0.036 119.697 119.800 -0.111 0.000 2.222 106 Q HA 0.517 4.863 4.340 0.009 0.000 0.252 106 Q C -0.830 175.321 176.000 0.252 0.000 0.926 106 Q CA -0.164 55.724 55.803 0.140 0.000 0.899 106 Q CB 1.655 30.490 28.738 0.162 0.000 1.250 106 Q HN 0.364 nan 8.270 nan 0.000 0.441 107 T N 2.547 117.216 114.554 0.191 0.000 2.772 107 T HA 0.277 4.632 4.350 0.009 0.000 0.288 107 T C 0.184 174.949 174.700 0.107 0.000 0.994 107 T CA -0.343 61.790 62.100 0.056 0.000 0.951 107 T CB 0.211 69.146 68.868 0.111 0.000 0.933 107 T HN 0.327 nan 8.240 nan 0.000 0.447 108 Y N 1.897 122.146 120.300 -0.084 0.000 2.475 108 Y HA 0.149 4.704 4.550 0.008 0.000 0.289 108 Y C 1.387 177.238 175.900 -0.083 0.000 1.121 108 Y CA -0.601 57.441 58.100 -0.098 0.000 1.257 108 Y CB -0.413 37.933 38.460 -0.190 0.000 1.026 108 Y HN 0.442 nan 8.280 nan 0.000 0.555 109 V N -0.238 119.697 119.914 0.035 0.000 2.370 109 V HA 0.415 4.540 4.120 0.009 0.000 0.279 109 V C -0.149 175.977 176.094 0.053 0.000 1.029 109 V CA -1.545 60.701 62.300 -0.089 0.000 0.870 109 V CB 1.151 32.783 31.823 -0.319 0.000 0.984 109 V HN 0.078 nan 8.190 nan 0.000 0.451 110 N N 5.933 124.712 118.700 0.131 0.000 2.492 110 N HA 0.321 5.066 4.740 0.009 0.000 0.262 110 N C -2.518 173.123 175.510 0.219 0.000 1.202 110 N CA -1.134 52.013 53.050 0.163 0.000 0.926 110 N CB 0.577 39.158 38.487 0.157 0.000 1.078 110 N HN 0.555 nan 8.380 nan 0.000 0.454 111 P HA -0.008 nan 4.420 nan 0.000 0.264 111 P C -0.382 177.002 177.300 0.141 0.000 1.183 111 P CA 0.076 63.281 63.100 0.175 0.000 0.763 111 P CB 0.532 32.282 31.700 0.083 0.000 0.807 112 A N 2.318 125.235 122.820 0.162 0.000 2.066 112 A HA 0.047 4.372 4.320 0.009 0.000 0.218 112 A C 1.121 178.703 177.584 -0.005 0.000 1.157 112 A CA 1.712 53.742 52.037 -0.011 0.000 0.670 112 A CB -0.341 18.638 19.000 -0.035 0.000 0.804 112 A HN 0.576 nan 8.150 nan 0.000 0.453 113 T N -2.866 111.700 114.554 0.020 0.000 2.792 113 T HA 0.537 4.892 4.350 0.009 0.000 0.303 113 T C -0.788 173.862 174.700 -0.083 0.000 1.310 113 T CA -0.017 62.066 62.100 -0.028 0.000 1.007 113 T CB 1.177 70.037 68.868 -0.013 0.000 1.335 113 T HN 0.832 nan 8.240 nan 0.000 0.504 114 A N 0.519 123.282 122.820 -0.096 0.000 2.548 114 A HA 0.499 4.824 4.320 0.009 0.000 0.247 114 A C 1.591 179.038 177.584 -0.228 0.000 1.067 114 A CA 0.903 52.871 52.037 -0.116 0.000 0.757 114 A CB -1.311 17.638 19.000 -0.084 0.000 0.996 114 A HN 2.205 nan 8.150 nan 0.000 0.504 115 G N 2.101 110.772 108.800 -0.216 0.000 2.179 115 G HA2 -0.254 3.712 3.960 0.009 0.000 0.260 115 G HA3 -0.254 3.712 3.960 0.009 0.000 0.260 115 G C 0.112 174.733 174.900 -0.464 0.000 0.977 115 G CA 0.544 45.457 45.100 -0.312 0.000 0.641 115 G HN 1.201 nan 8.290 nan 0.000 0.533 116 D N 0.881 121.045 120.400 -0.392 0.000 2.487 116 D HA 0.359 5.005 4.640 0.009 0.000 0.243 116 D C 1.176 177.492 176.300 0.027 0.000 1.154 116 D CA 0.688 54.556 54.000 -0.219 0.000 0.876 116 D CB 0.206 41.057 40.800 0.085 0.000 1.161 116 D HN 0.516 nan 8.370 nan 0.000 0.478 117 N N 1.589 120.406 118.700 0.196 0.000 2.240 117 N HA 0.063 4.808 4.740 0.009 0.000 0.240 117 N C -0.621 175.052 175.510 0.272 0.000 1.277 117 N CA -0.667 52.515 53.050 0.220 0.000 0.873 117 N CB -0.058 38.513 38.487 0.140 0.000 1.222 117 N HN 0.084 nan 8.380 nan 0.000 0.507 118 N N 0.793 119.632 118.700 0.230 0.000 2.371 118 N HA 0.024 4.770 4.740 0.009 0.000 0.243 118 N C -0.808 174.482 175.510 -0.366 0.000 1.287 118 N CA 0.328 53.315 53.050 -0.105 0.000 0.911 118 N CB 0.594 39.002 38.487 -0.132 0.000 1.142 118 N HN 0.398 nan 8.380 nan 0.000 0.451 119 D N -0.765 119.317 120.400 -0.531 0.000 2.163 119 D HA 0.253 4.899 4.640 0.009 0.000 0.248 119 D C -0.768 175.194 176.300 -0.562 0.000 1.035 119 D CA -0.329 53.345 54.000 -0.542 0.000 0.872 119 D CB 0.549 40.875 40.800 -0.790 0.000 1.183 119 D HN 0.362 nan 8.370 nan 0.000 0.445 120 Y N 1.280 121.554 120.300 -0.044 0.000 2.720 120 Y HA 0.249 4.804 4.550 0.008 0.000 0.268 120 Y C 0.478 176.267 175.900 -0.185 0.000 1.142 120 Y CA -0.568 57.503 58.100 -0.048 0.000 1.193 120 Y CB 0.322 38.733 38.460 -0.082 0.000 1.176 120 Y HN 0.241 nan 8.280 nan 0.000 0.542 121 T N 1.952 116.450 114.554 -0.093 0.000 2.934 121 T HA 0.247 4.602 4.350 0.009 0.000 0.306 121 T C 0.733 175.373 174.700 -0.101 0.000 1.042 121 T CA -0.079 61.871 62.100 -0.249 0.000 1.145 121 T CB 0.469 69.349 68.868 0.020 0.000 0.982 121 T HN 0.470 nan 8.240 nan 0.000 0.544 122 A N 4.109 126.789 122.820 -0.232 0.000 2.546 122 A HA 0.318 4.643 4.320 0.009 0.000 0.243 122 A C 0.895 178.464 177.584 -0.025 0.000 1.063 122 A CA -0.289 51.676 52.037 -0.120 0.000 0.757 122 A CB -0.035 18.869 19.000 -0.159 0.000 0.991 122 A HN 0.784 nan 8.150 nan 0.000 0.503 123 S N 1.800 117.500 115.700 -0.001 0.000 2.562 123 S HA 0.300 4.776 4.470 0.009 0.000 0.281 123 S C 0.014 174.647 174.600 0.055 0.000 1.333 123 S CA 0.103 58.346 58.200 0.070 0.000 1.052 123 S CB 0.405 63.635 63.200 0.050 0.000 0.884 123 S HN 0.686 nan 8.310 nan 0.000 0.506 124 Q N 1.407 121.258 119.800 0.085 0.000 2.274 124 Q HA 0.349 4.694 4.340 0.009 0.000 0.268 124 Q C -0.531 175.377 176.000 -0.153 0.000 1.015 124 Q CA -0.502 55.271 55.803 -0.050 0.000 0.775 124 Q CB 1.945 30.693 28.738 0.017 0.000 1.256 124 Q HN 0.783 nan 8.270 nan 0.000 0.442 125 S N 0.906 116.554 115.700 -0.086 0.000 2.584 125 S HA -0.023 4.452 4.470 0.009 0.000 0.270 125 S C 1.047 175.539 174.600 -0.181 0.000 1.346 125 S CA -0.264 57.786 58.200 -0.250 0.000 1.018 125 S CB 1.303 64.527 63.200 0.040 0.000 0.899 125 S HN 0.751 nan 8.310 nan 0.000 0.542 126 Q N 1.069 120.734 119.800 -0.225 0.000 2.112 126 Q HA -0.219 4.127 4.340 0.009 0.000 0.206 126 Q C 2.081 178.080 176.000 -0.001 0.000 0.987 126 Q CA 2.359 58.109 55.803 -0.087 0.000 0.858 126 Q CB -0.665 28.047 28.738 -0.044 0.000 0.905 126 Q HN 0.889 nan 8.270 nan 0.000 0.420 127 Q N -1.161 118.652 119.800 0.021 0.000 2.084 127 Q HA -0.163 4.183 4.340 0.009 0.000 0.202 127 Q C 2.067 178.115 176.000 0.079 0.000 0.978 127 Q CA 1.636 57.464 55.803 0.041 0.000 0.844 127 Q CB -0.427 28.342 28.738 0.051 0.000 0.898 127 Q HN 0.535 nan 8.270 nan 0.000 0.426 128 H N 0.157 119.264 119.070 0.062 0.000 2.389 128 H HA -0.048 4.512 4.556 0.006 0.000 0.299 128 H C 1.861 177.294 175.328 0.174 0.000 1.081 128 H CA 1.387 57.542 56.048 0.179 0.000 1.345 128 H CB 0.086 29.948 29.762 0.167 0.000 1.393 128 H HN 0.256 nan 8.280 nan 0.000 0.520 129 I N 0.873 121.576 120.570 0.220 0.000 2.226 129 I HA -0.285 3.890 4.170 0.009 0.000 0.245 129 I C 2.181 178.345 176.117 0.078 0.000 1.100 129 I CA 0.974 62.370 61.300 0.161 0.000 1.374 129 I CB -0.242 37.800 38.000 0.071 0.000 1.057 129 I HN 0.206 nan 8.210 nan 0.000 0.413 130 N N 0.472 119.189 118.700 0.029 0.000 2.120 130 N HA -0.248 4.498 4.740 0.009 0.000 0.188 130 N C 1.792 177.250 175.510 -0.086 0.000 1.024 130 N CA 1.244 54.285 53.050 -0.014 0.000 0.852 130 N CB -0.345 38.130 38.487 -0.020 0.000 1.003 130 N HN 0.487 nan 8.380 nan 0.000 0.424 131 Q N -0.987 118.703 119.800 -0.183 0.000 2.137 131 Q HA -0.052 4.294 4.340 0.009 0.000 0.198 131 Q C 0.651 176.314 176.000 -0.561 0.000 0.960 131 Q CA 1.126 56.665 55.803 -0.441 0.000 0.847 131 Q CB 0.137 28.467 28.738 -0.681 0.000 0.915 131 Q HN 0.409 nan 8.270 nan 0.000 0.448 132 Y N -1.120 119.094 120.300 -0.143 0.000 2.426 132 Y HA 0.380 4.935 4.550 0.008 0.000 0.249 132 Y C 0.681 176.566 175.900 -0.025 0.000 1.103 132 Y CA 0.285 58.312 58.100 -0.122 0.000 1.256 132 Y CB 1.283 39.588 38.460 -0.258 0.000 1.208 132 Y HN 0.200 nan 8.280 nan 0.000 0.519 133 G N 0.560 109.437 108.800 0.128 0.000 2.755 133 G HA2 -0.313 3.652 3.960 0.009 0.000 0.686 133 G HA3 -0.313 3.652 3.960 0.009 0.000 0.686 133 G C -0.973 174.051 174.900 0.206 0.000 1.427 133 G CA -0.814 44.375 45.100 0.148 0.000 0.873 133 G HN 0.180 nan 8.290 nan 0.000 0.580 134 Y N 1.455 121.802 120.300 0.078 0.000 2.442 134 Y HA 0.487 5.042 4.550 0.007 0.000 0.330 134 Y C 0.942 176.891 175.900 0.081 0.000 1.129 134 Y CA 0.155 58.293 58.100 0.062 0.000 1.365 134 Y CB 0.659 39.129 38.460 0.017 0.000 1.233 134 Y HN 0.576 nan 8.280 nan 0.000 0.529 135 Q N 3.732 123.152 119.800 -0.634 0.000 2.340 135 Q HA 0.239 4.585 4.340 0.009 0.000 0.259 135 Q C 0.535 176.085 176.000 -0.749 0.000 0.964 135 Q CA -0.154 55.367 55.803 -0.470 0.000 0.900 135 Q CB 1.321 29.930 28.738 -0.215 0.000 1.228 135 Q HN 0.858 nan 8.270 nan 0.000 0.449 136 S N 1.495 116.951 115.700 -0.408 0.000 2.524 136 S HA 0.085 4.560 4.470 0.009 0.000 0.216 136 S C 0.549 175.139 174.600 -0.017 0.000 0.987 136 S CA -0.075 57.993 58.200 -0.220 0.000 0.909 136 S CB 0.270 63.452 63.200 -0.030 0.000 0.781 136 S HN 0.499 nan 8.310 nan 0.000 0.521 137 N N 2.300 121.012 118.700 0.021 0.000 2.761 137 N HA 0.316 5.061 4.740 0.009 0.000 0.317 137 N C -0.746 174.871 175.510 0.179 0.000 1.546 137 N CA 0.051 53.215 53.050 0.189 0.000 1.015 137 N CB 1.569 40.157 38.487 0.168 0.000 1.343 137 N HN 0.465 nan 8.380 nan 0.000 0.504 138 V N -3.012 116.907 119.914 0.008 0.000 2.841 138 V HA 1.055 5.180 4.120 0.009 0.000 0.310 138 V C 0.310 176.089 176.094 -0.525 0.000 1.090 138 V CA -0.782 61.444 62.300 -0.123 0.000 0.930 138 V CB 1.643 33.387 31.823 -0.132 0.000 1.014 138 V HN 0.297 nan 8.190 nan 0.000 0.425 139 G N 2.837 111.401 108.800 -0.392 0.000 2.359 139 G HA2 0.495 4.461 3.960 0.009 0.000 0.293 139 G HA3 0.495 4.461 3.960 0.009 0.000 0.293 139 G C -3.499 171.360 174.900 -0.069 0.000 1.300 139 G CA -0.162 44.631 45.100 -0.511 0.000 0.888 139 G HN 0.865 nan 8.290 nan 0.000 0.541 140 P HA 0.434 nan 4.420 nan 0.000 0.281 140 P C -0.533 176.754 177.300 -0.021 0.000 1.249 140 P CA -0.320 62.716 63.100 -0.107 0.000 0.810 140 P CB 1.036 32.599 31.700 -0.229 0.000 1.008 141 D N 0.424 120.823 120.400 -0.002 0.000 2.419 141 D HA 0.134 4.780 4.640 0.009 0.000 0.236 141 D C 1.402 177.776 176.300 0.124 0.000 1.165 141 D CA 0.242 54.275 54.000 0.055 0.000 0.882 141 D CB 0.657 41.508 40.800 0.084 0.000 1.201 141 D HN 0.339 nan 8.370 nan 0.000 0.443 142 A N 2.151 125.035 122.820 0.107 0.000 1.978 142 A HA -0.192 4.133 4.320 0.009 0.000 0.220 142 A C 2.146 179.823 177.584 0.155 0.000 1.170 142 A CA 2.099 54.229 52.037 0.154 0.000 0.636 142 A CB -1.022 18.029 19.000 0.084 0.000 0.810 142 A HN 0.649 nan 8.150 nan 0.000 0.448 143 S N -1.593 114.181 115.700 0.123 0.000 2.419 143 S HA -0.265 4.210 4.470 0.009 0.000 0.235 143 S C 1.818 176.542 174.600 0.207 0.000 1.019 143 S CA 1.441 59.746 58.200 0.174 0.000 0.982 143 S CB -0.792 62.457 63.200 0.081 0.000 0.789 143 S HN 0.640 nan 8.310 nan 0.000 0.490 144 Y N 1.721 121.956 120.300 -0.108 0.000 2.224 144 Y HA -0.097 4.458 4.550 0.008 0.000 0.289 144 Y C 1.554 177.175 175.900 -0.466 0.000 1.146 144 Y CA 1.124 58.855 58.100 -0.615 0.000 1.182 144 Y CB -0.494 37.367 38.460 -0.999 0.000 0.983 144 Y HN 0.370 nan 8.280 nan 0.000 0.524 145 Y N -0.639 119.596 120.300 -0.108 0.000 2.462 145 Y HA 0.286 4.841 4.550 0.008 0.000 0.261 145 Y C 1.043 176.895 175.900 -0.080 0.000 1.146 145 Y CA 0.177 58.185 58.100 -0.152 0.000 1.283 145 Y CB 0.097 38.529 38.460 -0.046 0.000 1.090 145 Y HN -0.100 nan 8.280 nan 0.000 0.526 184 G N 0.153 108.836 108.800 -0.194 0.000 2.459 184 G HA2 0.394 4.359 3.960 0.009 0.000 0.685 184 G HA3 0.394 4.359 3.960 0.009 0.000 0.685 184 G C -1.839 172.933 174.900 -0.212 0.000 1.303 184 G CA -0.680 44.307 45.100 -0.188 0.000 0.907 184 G HN 1.276 nan 8.290 nan 0.000 0.632 185 H N -0.500 118.533 119.070 -0.061 0.000 2.851 185 H HA 0.783 5.345 4.556 0.010 0.000 0.372 185 H C 0.719 175.567 175.328 -0.800 0.000 1.158 185 H CA -0.001 55.778 56.048 -0.449 0.000 1.159 185 H CB 1.596 31.211 29.762 -0.244 0.000 1.757 185 H HN 1.246 nan 8.280 nan 0.000 0.546 186 A N 2.531 124.654 122.820 -1.161 0.000 2.483 186 A HA 0.279 4.604 4.320 0.009 0.000 0.238 186 A C 0.057 177.478 177.584 -0.272 0.000 1.070 186 A CA -0.172 51.421 52.037 -0.740 0.000 0.770 186 A CB 0.085 18.712 19.000 -0.621 0.000 1.008 186 A HN 0.418 nan 8.150 nan 0.000 0.497 187 K N 1.770 122.109 120.400 -0.102 0.000 2.206 187 K HA 0.332 4.657 4.320 0.009 0.000 0.264 187 K C -0.832 175.766 176.600 -0.003 0.000 0.967 187 K CA -0.609 55.654 56.287 -0.040 0.000 0.844 187 K CB 1.115 33.618 32.500 0.005 0.000 1.099 187 K HN 0.667 nan 8.250 nan 0.000 0.441 188 D N 1.324 121.709 120.400 -0.025 0.000 2.697 188 D HA -0.189 4.456 4.640 0.009 0.000 0.238 188 D C 0.373 176.709 176.300 0.060 0.000 1.152 188 D CA 1.188 55.190 54.000 0.005 0.000 0.666 188 D CB -0.999 39.803 40.800 0.003 0.000 1.037 188 D HN 0.696 nan 8.370 nan 0.000 0.423 189 A N -0.268 122.493 122.820 -0.098 0.000 2.275 189 A HA 0.139 4.464 4.320 0.009 0.000 0.212 189 A C 2.087 179.360 177.584 -0.517 0.000 1.201 189 A CA 0.911 52.754 52.037 -0.323 0.000 0.843 189 A CB 0.022 18.800 19.000 -0.368 0.000 0.873 189 A HN 0.395 nan 8.150 nan 0.000 0.492 190 S N 0.403 115.952 115.700 -0.251 0.000 2.399 190 S HA -0.212 4.263 4.470 0.009 0.000 0.231 190 S C 1.901 176.378 174.600 -0.204 0.000 1.022 190 S CA 1.115 59.186 58.200 -0.214 0.000 0.983 190 S CB -1.012 62.135 63.200 -0.088 0.000 0.803 190 S HN 0.907 nan 8.310 nan 0.000 0.480 191 W N 1.145 122.406 121.300 -0.064 0.000 2.341 191 W HA -0.050 4.614 4.660 0.008 0.000 0.283 191 W C 1.578 178.075 176.519 -0.036 0.000 1.215 191 W CA 0.608 57.951 57.345 -0.003 0.000 1.211 191 W CB -0.890 28.633 29.460 0.105 0.000 1.131 191 W HN 0.400 nan 8.180 nan 0.000 0.552 192 L N 2.368 122.910 121.223 -1.134 0.000 2.265 192 L HA 0.046 4.391 4.340 0.009 0.000 0.195 192 L C 2.820 179.089 176.870 -1.001 0.000 1.083 192 L CA 3.068 57.189 54.840 -1.199 0.000 0.798 192 L CB -1.066 39.895 42.059 -1.829 0.000 0.989 192 L HN -0.001 nan 8.230 nan 0.000 0.472 193 T N -3.073 110.940 114.554 -0.902 0.000 3.118 193 T HA -0.045 4.310 4.350 0.009 0.000 0.260 193 T C 1.785 176.311 174.700 -0.291 0.000 1.139 193 T CA 0.793 62.468 62.100 -0.707 0.000 1.085 193 T CB -0.743 67.852 68.868 -0.455 0.000 0.934 193 T HN 0.452 nan 8.240 nan 0.000 0.518 194 S N 0.583 116.145 115.700 -0.230 0.000 2.489 194 S HA 0.128 4.603 4.470 0.009 0.000 0.228 194 S C 1.137 175.735 174.600 -0.003 0.000 0.995 194 S CA -0.446 57.707 58.200 -0.078 0.000 0.934 194 S CB -0.264 62.906 63.200 -0.050 0.000 0.771 194 S HN 0.338 nan 8.310 nan 0.000 0.522 195 R N 1.867 122.370 120.500 0.005 0.000 2.543 195 R HA 0.330 4.675 4.340 0.009 0.000 0.268 195 R C 0.074 176.514 176.300 0.234 0.000 1.067 195 R CA -0.581 55.593 56.100 0.123 0.000 1.142 195 R CB 0.397 30.786 30.300 0.149 0.000 1.110 195 R HN 0.310 nan 8.270 nan 0.000 0.549 196 K N 2.048 122.559 120.400 0.186 0.000 2.472 196 K HA -0.116 4.210 4.320 0.009 0.000 0.280 196 K C -0.171 176.527 176.600 0.165 0.000 1.028 196 K CA 0.472 56.850 56.287 0.152 0.000 1.045 196 K CB 0.432 32.995 32.500 0.106 0.000 0.902 196 K HN 0.391 nan 8.250 nan 0.000 0.478 197 Q N 5.208 125.050 119.800 0.069 0.000 2.323 197 Q HA 0.073 4.419 4.340 0.009 0.000 0.257 197 Q C 0.475 176.448 176.000 -0.046 0.000 1.022 197 Q CA -0.238 55.467 55.803 -0.163 0.000 0.919 197 Q CB 0.722 29.325 28.738 -0.226 0.000 1.220 197 Q HN 0.770 nan 8.270 nan 0.000 0.427 198 L N 2.127 123.326 121.223 -0.040 0.000 2.202 198 L HA 0.061 4.407 4.340 0.009 0.000 0.205 198 L C 0.456 177.362 176.870 0.059 0.000 1.083 198 L CA 0.636 55.497 54.840 0.034 0.000 0.790 198 L CB 0.194 42.257 42.059 0.008 0.000 0.942 198 L HN 0.580 nan 8.230 nan 0.000 0.452 199 Q N -0.062 119.715 119.800 -0.039 0.000 2.284 199 Q HA 0.401 4.747 4.340 0.009 0.000 0.269 199 Q C -2.573 173.386 176.000 -0.068 0.000 1.026 199 Q CA -1.728 53.988 55.803 -0.145 0.000 0.831 199 Q CB 2.730 31.373 28.738 -0.157 0.000 1.322 199 Q HN -0.123 nan 8.270 nan 0.000 0.419 200 P HA 0.145 nan 4.420 nan 0.000 0.278 200 P C -0.728 176.578 177.300 0.010 0.000 1.258 200 P CA -0.546 62.521 63.100 -0.055 0.000 0.811 200 P CB 0.751 32.404 31.700 -0.079 0.000 1.063 201 Y N 0.679 120.892 120.300 -0.146 0.000 2.620 201 Y HA 0.324 4.879 4.550 0.008 0.000 0.330 201 Y C 1.425 177.212 175.900 -0.188 0.000 1.186 201 Y CA 2.326 60.290 58.100 -0.226 0.000 1.467 201 Y CB -0.253 38.103 38.460 -0.172 0.000 1.262 201 Y HN 0.877 nan 8.280 nan 0.000 0.550 202 G N 4.394 112.590 108.800 -1.007 0.000 2.882 202 G HA2 -0.151 3.815 3.960 0.009 0.000 0.198 202 G HA3 -0.151 3.815 3.960 0.009 0.000 0.198 202 G C -0.570 173.985 174.900 -0.575 0.000 1.977 202 G CA -0.010 44.572 45.100 -0.864 0.000 1.541 202 G HN 0.667 nan 8.290 nan 0.000 0.567 203 Q N -0.293 119.269 119.800 -0.398 0.000 2.389 203 Q HA 0.666 5.012 4.340 0.009 0.000 0.277 203 Q C -1.333 174.459 176.000 -0.345 0.000 1.082 203 Q CA -0.952 54.648 55.803 -0.339 0.000 0.810 203 Q CB 2.198 30.826 28.738 -0.183 0.000 1.374 203 Q HN 0.400 nan 8.270 nan 0.000 0.422 204 Y N 1.136 121.318 120.300 -0.197 0.000 2.426 204 Y HA -0.054 4.502 4.550 0.010 0.000 0.344 204 Y C 1.716 177.489 175.900 -0.211 0.000 1.256 204 Y CA 0.399 58.331 58.100 -0.281 0.000 1.451 204 Y CB 0.383 38.709 38.460 -0.224 0.000 1.342 204 Y HN 0.712 nan 8.280 nan 0.000 0.600 205 H N 1.469 120.594 119.070 0.091 0.000 2.319 205 H HA -0.080 4.482 4.556 0.009 0.000 0.299 205 H C 1.281 176.624 175.328 0.026 0.000 1.092 205 H CA 1.386 57.452 56.048 0.030 0.000 1.302 205 H CB -0.483 29.283 29.762 0.008 0.000 1.373 205 H HN 0.759 nan 8.280 nan 0.000 0.497 206 G N 0.631 109.517 108.800 0.144 0.000 3.506 206 G HA2 0.403 4.369 3.960 0.009 0.000 0.268 206 G HA3 0.403 4.369 3.960 0.009 0.000 0.268 206 G C 0.324 175.265 174.900 0.068 0.000 0.959 206 G CA 0.235 45.374 45.100 0.066 0.000 1.823 206 G HN 0.609 nan 8.290 nan 0.000 0.615 207 G N -0.033 108.814 108.800 0.078 0.000 3.260 207 G HA2 0.447 4.412 3.960 0.009 0.000 0.608 207 G HA3 0.447 4.412 3.960 0.009 0.000 0.608 207 G C 0.618 175.598 174.900 0.133 0.000 1.636 207 G CA 0.140 45.281 45.100 0.068 0.000 1.181 207 G HN 2.352 nan 8.290 nan 0.000 0.585 208 G N -1.131 107.722 108.800 0.089 0.000 2.674 208 G HA2 0.550 4.515 3.960 0.009 0.000 0.686 208 G HA3 0.550 4.515 3.960 0.009 0.000 0.686 208 G C 0.145 175.050 174.900 0.007 0.000 1.195 208 G CA 0.638 45.816 45.100 0.130 0.000 0.776 208 G HN 2.641 nan 8.290 nan 0.000 0.654 209 A N 2.146 124.930 122.820 -0.060 0.000 2.488 209 A HA 0.601 4.926 4.320 0.009 0.000 0.249 209 A C 0.337 177.633 177.584 -0.481 0.000 1.083 209 A CA 0.720 52.562 52.037 -0.325 0.000 0.768 209 A CB 0.234 19.063 19.000 -0.285 0.000 1.017 209 A HN 1.512 nan 8.150 nan 0.000 0.496 210 H N 2.146 120.659 119.070 -0.929 0.000 2.744 210 H HA 0.403 4.965 4.556 0.009 0.000 0.339 210 H C -1.018 173.869 175.328 -0.734 0.000 1.004 210 H CA -0.523 54.995 56.048 -0.883 0.000 1.257 210 H CB 0.887 29.942 29.762 -1.178 0.000 1.552 210 H HN 0.729 nan 8.280 nan 0.000 0.522 211 Y N 2.615 122.784 120.300 -0.217 0.000 2.457 211 Y HA 0.267 4.822 4.550 0.009 0.000 0.263 211 Y C 1.303 177.180 175.900 -0.039 0.000 1.164 211 Y CA 0.487 58.534 58.100 -0.088 0.000 1.274 211 Y CB 1.256 39.744 38.460 0.047 0.000 1.097 211 Y HN 0.614 nan 8.280 nan 0.000 0.523 212 G N -0.906 107.664 108.800 -0.384 0.000 2.975 212 G HA2 0.521 4.486 3.960 0.009 0.000 0.291 212 G HA3 0.521 4.486 3.960 0.009 0.000 0.291 212 G C -1.735 172.733 174.900 -0.720 0.000 1.334 212 G CA -0.597 44.154 45.100 -0.582 0.000 0.843 212 G HN -0.175 nan 8.290 nan 0.000 0.548 213 V N 0.131 119.799 119.914 -0.410 0.000 2.680 213 V HA 0.640 4.765 4.120 0.009 0.000 0.309 213 V C -1.525 174.564 176.094 -0.008 0.000 1.052 213 V CA -0.844 61.374 62.300 -0.137 0.000 0.908 213 V CB 2.019 33.820 31.823 -0.037 0.000 1.001 213 V HN 0.633 nan 8.190 nan 0.000 0.431 214 D N 4.927 125.370 120.400 0.072 0.000 2.217 214 D HA 0.452 5.097 4.640 0.009 0.000 0.243 214 D C -1.369 174.900 176.300 -0.052 0.000 1.054 214 D CA 0.358 54.484 54.000 0.210 0.000 0.838 214 D CB 1.540 42.461 40.800 0.201 0.000 1.162 214 D HN 0.516 nan 8.370 nan 0.000 0.472 215 Y N 0.407 120.857 120.300 0.251 0.000 2.364 215 Y HA 0.488 5.043 4.550 0.008 0.000 0.340 215 Y C 0.603 176.633 175.900 0.217 0.000 0.975 215 Y CA -1.224 56.978 58.100 0.169 0.000 1.089 215 Y CB 1.670 40.183 38.460 0.089 0.000 1.192 215 Y HN 0.401 nan 8.280 nan 0.000 0.454 216 A N 3.788 126.788 122.820 0.301 0.000 2.540 216 A HA 0.386 4.711 4.320 0.009 0.000 0.239 216 A C -0.348 177.389 177.584 0.255 0.000 1.061 216 A CA 0.265 52.452 52.037 0.250 0.000 0.758 216 A CB -0.087 19.016 19.000 0.172 0.000 0.991 216 A HN 0.709 nan 8.150 nan 0.000 0.502 217 M N 3.707 123.451 119.600 0.240 0.000 2.277 217 M HA 0.476 4.961 4.480 0.009 0.000 0.282 217 M C -2.839 173.566 176.300 0.174 0.000 1.074 217 M CA -1.930 53.500 55.300 0.217 0.000 0.954 217 M CB 2.132 34.885 32.600 0.255 0.000 1.672 217 M HN 0.281 nan 8.290 nan 0.000 0.471 218 P HA 0.084 nan 4.420 nan 0.000 0.268 218 P C -0.791 176.579 177.300 0.116 0.000 1.205 218 P CA 0.025 63.196 63.100 0.117 0.000 0.771 218 P CB 0.397 32.158 31.700 0.101 0.000 0.858 219 E N 3.160 123.420 120.200 0.100 0.000 2.568 219 E HA -0.122 4.233 4.350 0.009 0.000 0.262 219 E C 0.477 177.131 176.600 0.089 0.000 0.961 219 E CA 0.785 57.240 56.400 0.092 0.000 0.945 219 E CB -0.118 29.623 29.700 0.069 0.000 0.924 219 E HN 0.479 nan 8.360 nan 0.000 0.467 220 N N 0.518 119.281 118.700 0.105 0.000 2.829 220 N HA -0.152 4.593 4.740 0.009 0.000 0.250 220 N C -0.846 174.782 175.510 0.197 0.000 1.090 220 N CA 0.810 53.939 53.050 0.131 0.000 0.781 220 N CB -1.337 37.169 38.487 0.032 0.000 1.124 220 N HN 0.204 nan 8.380 nan 0.000 0.559 221 S N 1.345 117.130 115.700 0.142 0.000 2.565 221 S HA 0.343 4.818 4.470 0.009 0.000 0.276 221 S C -2.075 172.495 174.600 -0.050 0.000 1.326 221 S CA -0.641 57.615 58.200 0.094 0.000 1.045 221 S CB 1.222 64.494 63.200 0.119 0.000 0.918 221 S HN 0.037 nan 8.310 nan 0.000 0.505 222 P HA 0.177 nan 4.420 nan 0.000 0.268 222 P C -1.157 175.589 177.300 -0.923 0.000 1.204 222 P CA -0.168 62.496 63.100 -0.726 0.000 0.768 222 P CB 0.416 31.663 31.700 -0.755 0.000 0.842 223 V N 4.898 124.176 119.914 -1.060 0.000 2.448 223 V HA 0.389 4.515 4.120 0.009 0.000 0.295 223 V C -0.600 174.755 176.094 -1.233 0.000 1.025 223 V CA -0.408 61.298 62.300 -0.989 0.000 0.859 223 V CB 0.830 32.456 31.823 -0.329 0.000 0.988 223 V HN 0.404 nan 8.190 nan 0.000 0.431 224 Y N 1.272 120.900 120.300 -1.120 0.000 2.509 224 Y HA 0.529 5.084 4.550 0.008 0.000 0.341 224 Y C 0.744 176.485 175.900 -0.265 0.000 1.038 224 Y CA -0.782 56.919 58.100 -0.666 0.000 1.089 224 Y CB 1.881 39.884 38.460 -0.762 0.000 1.241 224 Y HN 0.555 nan 8.280 nan 0.000 0.468 225 S N 1.627 117.297 115.700 -0.050 0.000 2.549 225 S HA 0.144 4.620 4.470 0.009 0.000 0.283 225 S C 0.718 175.483 174.600 0.275 0.000 1.320 225 S CA -0.351 57.876 58.200 0.044 0.000 1.058 225 S CB 0.097 63.309 63.200 0.019 0.000 0.882 225 S HN 0.721 nan 8.310 nan 0.000 0.498 226 L N 3.719 125.208 121.223 0.443 0.000 2.591 226 L HA 0.205 4.550 4.340 0.009 0.000 0.228 226 L C 1.166 178.206 176.870 0.283 0.000 1.133 226 L CA 0.154 55.210 54.840 0.360 0.000 0.880 226 L CB -0.072 42.193 42.059 0.343 0.000 1.033 226 L HN 0.603 nan 8.230 nan 0.000 0.450 227 T N -1.578 113.133 114.554 0.262 0.000 2.894 227 T HA 0.258 4.613 4.350 0.009 0.000 0.309 227 T C -1.234 173.536 174.700 0.117 0.000 1.208 227 T CA -0.766 61.454 62.100 0.200 0.000 1.016 227 T CB 1.680 70.697 68.868 0.249 0.000 1.192 227 T HN -0.178 nan 8.240 nan 0.000 0.491 228 D N 1.219 121.665 120.400 0.076 0.000 2.414 228 D HA 0.597 5.242 4.640 0.009 0.000 0.242 228 D C 0.708 177.027 176.300 0.032 0.000 1.129 228 D CA 1.069 55.093 54.000 0.041 0.000 0.885 228 D CB 1.196 42.009 40.800 0.022 0.000 1.198 228 D HN 0.934 nan 8.370 nan 0.000 0.437 229 G N 0.346 109.157 108.800 0.018 0.000 2.360 229 G HA2 0.363 4.328 3.960 0.009 0.000 0.276 229 G HA3 0.363 4.328 3.960 0.009 0.000 0.276 229 G C -1.346 173.556 174.900 0.004 0.000 1.256 229 G CA -0.612 44.488 45.100 -0.000 0.000 0.890 229 G HN 0.410 nan 8.290 nan 0.000 0.486 230 T N 0.197 114.752 114.554 0.002 0.000 2.861 230 T HA 0.554 4.909 4.350 0.009 0.000 0.287 230 T C -0.326 174.394 174.700 0.034 0.000 1.003 230 T CA -0.367 61.743 62.100 0.016 0.000 0.977 230 T CB 1.976 70.853 68.868 0.014 0.000 0.996 230 T HN 0.694 nan 8.240 nan 0.000 0.448 231 V N 4.104 124.041 119.914 0.038 0.000 2.415 231 V HA 0.069 4.195 4.120 0.009 0.000 0.267 231 V C 1.334 177.466 176.094 0.064 0.000 1.042 231 V CA 0.063 62.392 62.300 0.049 0.000 1.000 231 V CB 0.645 32.486 31.823 0.030 0.000 1.015 231 V HN 0.867 nan 8.190 nan 0.000 0.478 232 V N 3.547 123.507 119.914 0.078 0.000 2.535 232 V HA 0.028 4.154 4.120 0.009 0.000 0.246 232 V C 0.594 176.757 176.094 0.115 0.000 1.045 232 V CA 1.176 63.526 62.300 0.084 0.000 1.058 232 V CB -0.049 31.790 31.823 0.027 0.000 0.689 232 V HN 0.906 nan 8.190 nan 0.000 0.461 233 Q N -1.183 118.679 119.800 0.105 0.000 2.426 233 Q HA 0.693 5.039 4.340 0.009 0.000 0.278 233 Q C -1.580 174.442 176.000 0.037 0.000 1.007 233 Q CA 0.093 55.968 55.803 0.119 0.000 0.850 233 Q CB 2.202 31.089 28.738 0.249 0.000 1.427 233 Q HN 0.259 nan 8.270 nan 0.000 0.391 234 A N 1.503 124.294 122.820 -0.048 0.000 2.485 234 A HA 0.885 5.210 4.320 0.009 0.000 0.285 234 A C -0.461 176.863 177.584 -0.434 0.000 1.045 234 A CA 0.299 52.233 52.037 -0.172 0.000 0.792 234 A CB 0.861 19.797 19.000 -0.107 0.000 1.307 234 A HN 1.300 nan 8.150 nan 0.000 0.406 235 G N 0.864 109.266 108.800 -0.664 0.000 2.336 235 G HA2 0.374 4.340 3.960 0.009 0.000 0.286 235 G HA3 0.374 4.340 3.960 0.009 0.000 0.286 235 G C -1.526 172.952 174.900 -0.704 0.000 1.269 235 G CA -0.422 43.913 45.100 -1.273 0.000 0.873 235 G HN 1.238 nan 8.290 nan 0.000 0.494 236 W N 1.970 122.910 121.300 -0.601 0.000 2.338 236 W HA 0.644 5.310 4.660 0.010 0.000 0.307 236 W C -0.148 176.266 176.519 -0.176 0.000 1.167 236 W CA -0.151 57.053 57.345 -0.235 0.000 1.208 236 W CB 1.587 31.058 29.460 0.019 0.000 1.228 236 W HN 0.534 nan 8.180 nan 0.000 0.499 237 S N 4.602 119.765 115.700 -0.896 0.000 2.480 237 S HA 0.153 4.629 4.470 0.009 0.000 0.286 237 S C 0.745 174.762 174.600 -0.972 0.000 1.180 237 S CA -0.511 57.277 58.200 -0.686 0.000 1.075 237 S CB 0.650 63.502 63.200 -0.579 0.000 0.996 237 S HN 0.563 nan 8.310 nan 0.000 0.487 238 N N 3.144 121.443 118.700 -0.669 0.000 2.461 238 N HA 0.030 4.775 4.740 0.009 0.000 0.188 238 N C -0.351 174.603 175.510 -0.927 0.000 1.134 238 N CA 0.588 53.096 53.050 -0.903 0.000 0.878 238 N CB -0.018 37.553 38.487 -1.527 0.000 0.972 238 N HN 0.671 nan 8.380 nan 0.000 0.456 239 Y N -0.850 119.254 120.300 -0.326 0.000 2.607 239 Y HA 0.394 4.951 4.550 0.010 0.000 0.266 239 Y C 1.681 177.495 175.900 -0.144 0.000 1.178 239 Y CA -0.145 57.845 58.100 -0.183 0.000 1.226 239 Y CB 0.601 38.983 38.460 -0.131 0.000 1.144 239 Y HN 0.069 nan 8.280 nan 0.000 0.528 240 G N -0.874 107.841 108.800 -0.142 0.000 2.481 240 G HA2 -0.235 3.730 3.960 0.009 0.000 0.200 240 G HA3 -0.235 3.730 3.960 0.009 0.000 0.200 240 G C 1.420 176.226 174.900 -0.156 0.000 1.012 240 G CA -0.156 44.907 45.100 -0.062 0.000 0.676 240 G HN 0.465 nan 8.290 nan 0.000 0.488 241 G N 0.766 109.306 108.800 -0.434 0.000 2.744 241 G HA2 0.473 4.438 3.960 0.009 0.000 0.211 241 G HA3 0.473 4.438 3.960 0.009 0.000 0.211 241 G C 1.779 176.259 174.900 -0.700 0.000 1.143 241 G CA 1.797 46.486 45.100 -0.685 0.000 0.788 241 G HN 2.031 nan 8.290 nan 0.000 0.534 242 G N 0.829 109.132 108.800 -0.830 0.000 2.596 242 G HA2 -0.336 3.630 3.960 0.009 0.000 0.295 242 G HA3 -0.336 3.630 3.960 0.009 0.000 0.295 242 G C 0.093 174.390 174.900 -1.005 0.000 1.240 242 G CA 0.014 44.360 45.100 -1.257 0.000 0.985 242 G HN 0.454 nan 8.290 nan 0.000 0.555 243 N N 2.155 120.682 118.700 -0.288 0.000 2.416 243 N HA 0.315 5.060 4.740 0.009 0.000 0.265 243 N C 0.182 175.555 175.510 -0.228 0.000 1.195 243 N CA 0.578 53.572 53.050 -0.094 0.000 0.943 243 N CB 1.198 39.788 38.487 0.170 0.000 1.115 243 N HN 0.729 nan 8.380 nan 0.000 0.481 244 Q N 1.672 121.280 119.800 -0.319 0.000 2.356 244 Q HA 0.514 4.859 4.340 0.009 0.000 0.270 244 Q C -1.599 174.289 176.000 -0.187 0.000 1.058 244 Q CA -0.755 54.857 55.803 -0.319 0.000 0.802 244 Q CB 1.545 29.960 28.738 -0.537 0.000 1.303 244 Q HN 0.200 nan 8.270 nan 0.000 0.444 245 V N 2.677 122.573 119.914 -0.030 0.000 2.555 245 V HA 0.532 4.658 4.120 0.009 0.000 0.302 245 V C -0.573 175.682 176.094 0.268 0.000 1.038 245 V CA -0.589 61.751 62.300 0.067 0.000 0.887 245 V CB 2.044 33.890 31.823 0.038 0.000 0.991 245 V HN 0.883 nan 8.190 nan 0.000 0.434 246 T N 6.023 120.727 114.554 0.250 0.000 2.786 246 T HA 0.672 5.027 4.350 0.009 0.000 0.283 246 T C -0.393 174.423 174.700 0.194 0.000 0.992 246 T CA -0.109 62.177 62.100 0.310 0.000 0.954 246 T CB 0.774 69.766 68.868 0.206 0.000 0.934 246 T HN 0.382 nan 8.240 nan 0.000 0.440 247 I N 2.748 123.451 120.570 0.220 0.000 2.433 247 I HA 0.417 4.592 4.170 0.009 0.000 0.292 247 I C 0.162 176.324 176.117 0.075 0.000 1.001 247 I CA -0.967 60.425 61.300 0.153 0.000 1.119 247 I CB 2.057 40.181 38.000 0.206 0.000 1.289 247 I HN 0.342 nan 8.210 nan 0.000 0.438 248 K N 6.471 126.863 120.400 -0.012 0.000 2.248 248 K HA 0.274 4.599 4.320 0.009 0.000 0.281 248 K C -0.346 176.122 176.600 -0.220 0.000 1.054 248 K CA -0.435 55.677 56.287 -0.293 0.000 0.903 248 K CB 0.724 33.076 32.500 -0.246 0.000 1.077 248 K HN 0.516 nan 8.250 nan 0.000 0.474 249 E N 2.182 122.217 120.200 -0.275 0.000 2.414 249 E HA 0.026 4.381 4.350 0.009 0.000 0.263 249 E C -0.174 176.342 176.600 -0.139 0.000 1.000 249 E CA -0.359 55.955 56.400 -0.144 0.000 0.914 249 E CB 0.742 30.359 29.700 -0.140 0.000 0.948 249 E HN 0.652 nan 8.360 nan 0.000 0.444 250 A N 3.983 126.762 122.820 -0.069 0.000 2.565 250 A HA -0.087 4.238 4.320 0.009 0.000 0.237 250 A C 0.192 177.732 177.584 -0.073 0.000 1.053 250 A CA 0.319 52.319 52.037 -0.060 0.000 0.755 250 A CB -0.401 18.582 19.000 -0.028 0.000 0.980 250 A HN 0.952 nan 8.150 nan 0.000 0.506 251 N N -0.461 118.196 118.700 -0.071 0.000 2.725 251 N HA -0.186 4.559 4.740 0.009 0.000 0.251 251 N C -0.195 175.265 175.510 -0.082 0.000 1.031 251 N CA 0.922 53.934 53.050 -0.064 0.000 0.720 251 N CB -1.152 37.308 38.487 -0.044 0.000 0.930 251 N HN 1.300 nan 8.380 nan 0.000 0.543 252 S N -0.894 114.732 115.700 -0.123 0.000 2.643 252 S HA 0.543 5.018 4.470 0.009 0.000 0.270 252 S C -0.322 174.155 174.600 -0.204 0.000 1.166 252 S CA -0.826 57.285 58.200 -0.148 0.000 0.815 252 S CB 1.236 64.333 63.200 -0.171 0.000 1.139 252 S HN 0.220 nan 8.310 nan 0.000 0.472 253 N N 0.737 119.326 118.700 -0.185 0.000 2.321 253 N HA 0.213 4.958 4.740 0.009 0.000 0.242 253 N C -1.059 174.297 175.510 -0.257 0.000 1.141 253 N CA -0.496 52.449 53.050 -0.176 0.000 0.864 253 N CB -0.595 37.867 38.487 -0.042 0.000 1.100 253 N HN 0.453 nan 8.380 nan 0.000 0.510 254 N N 0.693 119.134 118.700 -0.431 0.000 2.443 254 N HA 0.295 5.041 4.740 0.009 0.000 0.295 254 N C -1.118 173.985 175.510 -0.677 0.000 1.076 254 N CA -0.124 52.697 53.050 -0.381 0.000 0.919 254 N CB 1.011 39.335 38.487 -0.272 0.000 1.176 254 N HN 0.166 nan 8.380 nan 0.000 0.487 255 Y N -0.069 120.075 120.300 -0.261 0.000 2.576 255 Y HA 0.387 4.941 4.550 0.006 0.000 0.346 255 Y C -0.044 175.650 175.900 -0.344 0.000 1.018 255 Y CA -0.822 57.103 58.100 -0.292 0.000 1.050 255 Y CB 2.017 40.236 38.460 -0.403 0.000 1.280 255 Y HN 0.206 nan 8.280 nan 0.000 0.474 256 Q N 1.276 121.013 119.800 -0.105 0.000 2.347 256 Q HA 0.319 4.665 4.340 0.009 0.000 0.271 256 Q C -1.772 174.214 176.000 -0.023 0.000 1.064 256 Q CA -0.855 54.826 55.803 -0.203 0.000 0.800 256 Q CB 2.570 31.328 28.738 0.033 0.000 1.304 256 Q HN 0.528 nan 8.270 nan 0.000 0.438 257 W N 2.228 123.337 121.300 -0.318 0.000 2.529 257 W HA 0.413 5.080 4.660 0.012 0.000 0.321 257 W C -0.986 175.403 176.519 -0.217 0.000 1.047 257 W CA -0.992 56.260 57.345 -0.155 0.000 1.216 257 W CB 0.872 30.243 29.460 -0.148 0.000 1.357 257 W HN 0.574 nan 8.180 nan 0.000 0.489 258 Y N 3.839 124.276 120.300 0.228 0.000 2.338 258 Y HA 0.447 5.003 4.550 0.009 0.000 0.328 258 Y C 0.451 176.348 175.900 -0.005 0.000 0.965 258 Y CA -0.757 57.464 58.100 0.201 0.000 1.208 258 Y CB 1.202 39.797 38.460 0.224 0.000 1.132 258 Y HN 0.054 nan 8.280 nan 0.000 0.469 259 M N 2.306 121.923 119.600 0.028 0.000 2.762 259 M HA 0.408 4.893 4.480 0.009 0.000 0.306 259 M C -0.314 175.795 176.300 -0.320 0.000 1.223 259 M CA -0.741 54.329 55.300 -0.384 0.000 0.896 259 M CB 1.214 33.287 32.600 -0.878 0.000 1.684 259 M HN 0.755 nan 8.290 nan 0.000 0.491 260 H N -1.660 117.337 119.070 -0.122 0.000 3.049 260 H HA -0.116 4.445 4.556 0.009 0.000 0.250 260 H C -0.739 174.587 175.328 -0.005 0.000 1.219 260 H CA 0.117 56.108 56.048 -0.095 0.000 1.117 260 H CB -2.144 27.509 29.762 -0.182 0.000 1.251 260 H HN 0.700 nan 8.280 nan 0.000 0.338 261 N N 1.274 120.018 118.700 0.074 0.000 2.444 261 N HA 0.027 4.772 4.740 0.009 0.000 0.255 261 N C 1.315 176.927 175.510 0.169 0.000 1.255 261 N CA -0.267 52.850 53.050 0.112 0.000 0.933 261 N CB 0.721 39.251 38.487 0.073 0.000 1.143 261 N HN 0.204 nan 8.380 nan 0.000 0.453 262 N N 0.320 119.115 118.700 0.159 0.000 2.333 262 N HA -0.009 4.737 4.740 0.009 0.000 0.178 262 N C 0.010 175.616 175.510 0.161 0.000 1.018 262 N CA 0.806 53.950 53.050 0.156 0.000 0.882 262 N CB 0.420 38.964 38.487 0.096 0.000 0.984 262 N HN 0.637 nan 8.380 nan 0.000 0.434 263 R N -1.129 119.464 120.500 0.155 0.000 2.690 263 R HA 0.443 4.788 4.340 0.009 0.000 0.269 263 R C -1.566 174.819 176.300 0.143 0.000 1.037 263 R CA -0.690 55.492 56.100 0.138 0.000 0.877 263 R CB 0.846 31.152 30.300 0.011 0.000 1.255 263 R HN -0.182 nan 8.270 nan 0.000 0.467 264 L N 0.813 122.110 121.223 0.122 0.000 2.342 264 L HA 0.565 4.910 4.340 0.009 0.000 0.271 264 L C 0.700 177.603 176.870 0.055 0.000 1.008 264 L CA -0.836 54.045 54.840 0.068 0.000 0.818 264 L CB 2.418 44.514 42.059 0.061 0.000 1.296 264 L HN 1.062 nan 8.230 nan 0.000 0.427 265 T N -1.971 112.579 114.554 -0.007 0.000 3.091 265 T HA 0.323 4.679 4.350 0.009 0.000 0.277 265 T C -0.018 174.668 174.700 -0.024 0.000 0.996 265 T CA -0.171 61.920 62.100 -0.013 0.000 0.897 265 T CB -0.016 68.812 68.868 -0.066 0.000 1.109 265 T HN 0.359 nan 8.240 nan 0.000 0.534 266 V N -2.258 117.642 119.914 -0.023 0.000 3.102 266 V HA 0.949 5.074 4.120 0.009 0.000 0.312 266 V C -0.896 175.203 176.094 0.009 0.000 1.135 266 V CA -0.989 61.303 62.300 -0.014 0.000 1.022 266 V CB 1.885 33.685 31.823 -0.038 0.000 1.056 266 V HN 0.178 nan 8.190 nan 0.000 0.436 267 S N 0.478 116.191 115.700 0.022 0.000 2.599 267 S HA 0.858 5.333 4.470 0.009 0.000 0.294 267 S C 0.067 174.690 174.600 0.038 0.000 1.094 267 S CA -0.158 58.066 58.200 0.040 0.000 0.931 267 S CB 1.675 64.914 63.200 0.065 0.000 1.093 267 S HN 1.672 nan 8.310 nan 0.000 0.488 268 A N 0.593 123.442 122.820 0.048 0.000 2.567 268 A HA 0.485 4.810 4.320 0.009 0.000 0.240 268 A C 1.481 179.103 177.584 0.063 0.000 1.053 268 A CA 0.747 52.821 52.037 0.062 0.000 0.755 268 A CB -1.151 17.898 19.000 0.082 0.000 0.978 268 A HN 1.957 nan 8.150 nan 0.000 0.507 269 G N 2.032 110.867 108.800 0.059 0.000 2.232 269 G HA2 -0.186 3.779 3.960 0.009 0.000 0.226 269 G HA3 -0.186 3.779 3.960 0.009 0.000 0.226 269 G C -0.043 174.880 174.900 0.039 0.000 0.996 269 G CA 0.235 45.366 45.100 0.052 0.000 0.626 269 G HN 0.824 nan 8.290 nan 0.000 0.509 270 D N 1.902 122.322 120.400 0.034 0.000 2.424 270 D HA 0.422 5.068 4.640 0.009 0.000 0.244 270 D C 0.695 177.006 176.300 0.019 0.000 1.134 270 D CA 0.295 54.309 54.000 0.023 0.000 0.881 270 D CB 0.746 41.556 40.800 0.015 0.000 1.191 270 D HN 0.118 nan 8.370 nan 0.000 0.445 271 K N 1.026 121.434 120.400 0.014 0.000 2.218 271 K HA 0.385 4.710 4.320 0.009 0.000 0.276 271 K C -0.164 176.439 176.600 0.005 0.000 1.022 271 K CA -0.627 55.666 56.287 0.010 0.000 0.946 271 K CB 1.335 33.840 32.500 0.008 0.000 1.000 271 K HN 0.298 nan 8.250 nan 0.000 0.468 272 V N -0.763 119.154 119.914 0.006 0.000 2.823 272 V HA 0.559 4.684 4.120 0.009 0.000 0.312 272 V C -0.272 175.827 176.094 0.008 0.000 1.072 272 V CA -1.147 61.154 62.300 0.002 0.000 0.937 272 V CB 2.161 33.982 31.823 -0.003 0.000 1.013 272 V HN 0.479 nan 8.190 nan 0.000 0.430 273 K N 1.980 122.383 120.400 0.005 0.000 2.123 273 K HA 0.757 5.083 4.320 0.009 0.000 0.248 273 K C 0.185 176.796 176.600 0.018 0.000 0.969 273 K CA -0.224 56.068 56.287 0.009 0.000 0.882 273 K CB 2.175 34.674 32.500 -0.002 0.000 1.080 273 K HN 1.130 nan 8.250 nan 0.000 0.441 274 A N 0.295 123.134 122.820 0.030 0.000 2.540 274 A HA 0.360 4.685 4.320 0.009 0.000 0.239 274 A C 1.180 178.771 177.584 0.011 0.000 1.061 274 A CA 1.233 53.298 52.037 0.048 0.000 0.758 274 A CB -0.711 18.320 19.000 0.051 0.000 0.991 274 A HN 0.928 nan 8.150 nan 0.000 0.502 275 G N 1.932 110.741 108.800 0.015 0.000 2.217 275 G HA2 -0.196 3.770 3.960 0.009 0.000 0.246 275 G HA3 -0.196 3.770 3.960 0.009 0.000 0.246 275 G C -0.045 174.822 174.900 -0.056 0.000 0.990 275 G CA 0.303 45.349 45.100 -0.090 0.000 0.627 275 G HN 0.843 nan 8.290 nan 0.000 0.522 276 D N 0.994 121.395 120.400 0.002 0.000 2.424 276 D HA 0.382 5.028 4.640 0.009 0.000 0.244 276 D C 0.749 177.068 176.300 0.031 0.000 1.134 276 D CA 0.168 54.175 54.000 0.011 0.000 0.881 276 D CB 0.819 41.608 40.800 -0.018 0.000 1.191 276 D HN 0.542 nan 8.370 nan 0.000 0.445 277 Q N 1.835 121.637 119.800 0.003 0.000 2.313 277 Q HA 0.194 4.539 4.340 0.009 0.000 0.266 277 Q C 0.812 176.646 176.000 -0.276 0.000 0.989 277 Q CA -0.043 55.608 55.803 -0.254 0.000 0.890 277 Q CB 0.570 29.094 28.738 -0.356 0.000 1.200 277 Q HN 0.651 nan 8.270 nan 0.000 0.396 278 I N 0.093 120.438 120.570 -0.375 0.000 4.323 278 I HA 0.628 4.804 4.170 0.009 0.000 0.328 278 I C 0.139 176.094 176.117 -0.270 0.000 1.310 278 I CA -0.261 60.867 61.300 -0.286 0.000 1.186 278 I CB 0.828 38.637 38.000 -0.318 0.000 1.130 278 I HN 0.449 nan 8.210 nan 0.000 0.411 279 A N 0.104 122.697 122.820 -0.378 0.000 2.540 279 A HA 0.709 5.034 4.320 0.009 0.000 0.291 279 A C -2.210 175.109 177.584 -0.441 0.000 1.083 279 A CA -0.427 51.455 52.037 -0.259 0.000 0.650 279 A CB 0.563 19.484 19.000 -0.131 0.000 1.292 279 A HN 0.169 nan 8.150 nan 0.000 0.435 280 Y N 1.185 121.408 120.300 -0.128 0.000 2.352 280 Y HA 0.520 5.075 4.550 0.009 0.000 0.339 280 Y C 1.191 177.068 175.900 -0.038 0.000 0.992 280 Y CA 0.155 58.191 58.100 -0.107 0.000 1.100 280 Y CB 2.052 40.460 38.460 -0.086 0.000 1.192 280 Y HN 0.831 nan 8.280 nan 0.000 0.458 281 S N 1.394 117.161 115.700 0.112 0.000 2.600 281 S HA 0.815 5.290 4.470 0.009 0.000 0.265 281 S C 0.337 175.016 174.600 0.133 0.000 1.325 281 S CA 0.200 58.473 58.200 0.122 0.000 1.002 281 S CB 1.357 64.642 63.200 0.142 0.000 0.921 281 S HN 0.993 nan 8.310 nan 0.000 0.554 282 G N -0.607 108.271 108.800 0.130 0.000 2.793 282 G HA2 0.527 4.492 3.960 0.009 0.000 0.248 282 G HA3 0.527 4.492 3.960 0.009 0.000 0.248 282 G C -0.650 174.324 174.900 0.125 0.000 1.198 282 G CA -0.092 45.084 45.100 0.127 0.000 0.865 282 G HN 0.951 nan 8.290 nan 0.000 0.534 283 S N 0.340 116.119 115.700 0.131 0.000 2.941 283 S HA 0.382 4.857 4.470 0.009 0.000 0.248 283 S C 0.429 175.114 174.600 0.142 0.000 0.962 283 S CA 0.414 58.684 58.200 0.116 0.000 1.092 283 S CB -0.717 62.548 63.200 0.108 0.000 1.113 283 S HN 1.113 nan 8.310 nan 0.000 0.512 284 T N -0.718 113.963 114.554 0.212 0.000 2.828 284 T HA 0.699 5.054 4.350 0.009 0.000 0.290 284 T C 1.140 176.008 174.700 0.279 0.000 1.019 284 T CA 0.402 62.676 62.100 0.290 0.000 1.031 284 T CB 0.897 70.023 68.868 0.429 0.000 1.001 284 T HN 0.968 nan 8.240 nan 0.000 0.531 285 G N 2.081 111.049 108.800 0.279 0.000 2.512 285 G HA2 -0.225 3.740 3.960 0.009 0.000 0.254 285 G HA3 -0.225 3.740 3.960 0.009 0.000 0.254 285 G C -0.488 174.495 174.900 0.139 0.000 1.199 285 G CA -0.287 44.898 45.100 0.142 0.000 0.941 285 G HN 1.001 nan 8.290 nan 0.000 0.569 286 N N 1.354 120.123 118.700 0.115 0.000 2.406 286 N HA 0.559 5.304 4.740 0.009 0.000 0.251 286 N C -0.343 175.127 175.510 -0.067 0.000 1.069 286 N CA 0.852 53.941 53.050 0.066 0.000 0.947 286 N CB 1.260 39.814 38.487 0.112 0.000 1.111 286 N HN 0.899 nan 8.380 nan 0.000 0.497 287 S N 0.232 115.890 115.700 -0.070 0.000 2.570 287 S HA 0.246 4.721 4.470 0.009 0.000 0.286 287 S C 0.343 174.925 174.600 -0.028 0.000 1.143 287 S CA -0.672 57.467 58.200 -0.103 0.000 0.921 287 S CB 0.336 63.439 63.200 -0.161 0.000 1.108 287 S HN 0.515 nan 8.310 nan 0.000 0.456 288 T N 0.996 115.519 114.554 -0.051 0.000 3.054 288 T HA 0.679 5.034 4.350 0.009 0.000 0.255 288 T C 0.431 175.128 174.700 -0.004 0.000 1.035 288 T CA 0.382 62.462 62.100 -0.033 0.000 0.941 288 T CB 0.333 69.161 68.868 -0.067 0.000 1.026 288 T HN 1.206 nan 8.240 nan 0.000 0.533 289 A N 1.415 124.253 122.820 0.030 0.000 2.547 289 A HA 0.714 5.039 4.320 0.009 0.000 0.297 289 A C -3.279 174.423 177.584 0.196 0.000 1.056 289 A CA -1.833 50.251 52.037 0.078 0.000 0.688 289 A CB 1.017 20.041 19.000 0.040 0.000 1.282 289 A HN 0.020 nan 8.150 nan 0.000 0.400 290 P HA 0.253 nan 4.420 nan 0.000 0.261 290 P C -0.747 176.729 177.300 0.294 0.000 1.183 290 P CA 1.037 64.257 63.100 0.201 0.000 0.761 290 P CB 0.067 31.853 31.700 0.142 0.000 0.785 291 H N 0.281 119.451 119.070 0.165 0.000 2.987 291 H HA 0.373 4.934 4.556 0.008 0.000 0.316 291 H C -1.833 173.678 175.328 0.305 0.000 1.380 291 H CA -0.961 55.220 56.048 0.221 0.000 1.160 291 H CB 0.219 30.100 29.762 0.199 0.000 1.865 291 H HN -0.003 nan 8.280 nan 0.000 0.521 292 V N 2.120 122.211 119.914 0.295 0.000 2.370 292 V HA 0.149 4.275 4.120 0.009 0.000 0.279 292 V C -0.061 176.321 176.094 0.479 0.000 1.029 292 V CA -0.458 62.027 62.300 0.307 0.000 0.870 292 V CB 0.581 32.651 31.823 0.413 0.000 0.984 292 V HN 0.870 nan 8.190 nan 0.000 0.451 293 H N 5.086 124.353 119.070 0.327 0.000 2.594 293 H HA 0.480 5.041 4.556 0.008 0.000 0.304 293 H C -1.149 174.350 175.328 0.285 0.000 1.068 293 H CA -0.523 55.781 56.048 0.426 0.000 1.308 293 H CB 0.747 30.812 29.762 0.504 0.000 1.409 293 H HN 0.549 nan 8.280 nan 0.000 0.460 294 F N 4.926 124.891 119.950 0.026 0.000 2.436 294 F HA 0.333 4.865 4.527 0.009 0.000 0.340 294 F C -0.931 174.765 175.800 -0.174 0.000 1.113 294 F CA -0.541 57.406 58.000 -0.088 0.000 1.022 294 F CB 1.418 40.373 39.000 -0.076 0.000 1.128 294 F HN 0.652 nan 8.300 nan 0.000 0.466 295 Q N 6.486 125.736 119.800 -0.917 0.000 2.285 295 Q HA 0.401 4.747 4.340 0.009 0.000 0.269 295 Q C -1.522 173.940 176.000 -0.897 0.000 1.030 295 Q CA -0.937 54.496 55.803 -0.617 0.000 0.788 295 Q CB 1.686 30.430 28.738 0.010 0.000 1.266 295 Q HN 0.865 nan 8.270 nan 0.000 0.438 296 R N 3.808 123.903 120.500 -0.676 0.000 2.460 296 R HA 0.664 5.009 4.340 0.009 0.000 0.303 296 R C -1.185 174.918 176.300 -0.329 0.000 0.968 296 R CA -0.304 55.482 56.100 -0.525 0.000 0.889 296 R CB 1.137 31.184 30.300 -0.422 0.000 1.123 296 R HN 0.713 nan 8.270 nan 0.000 0.455 297 M N 1.182 120.615 119.600 -0.277 0.000 2.501 297 M HA 0.361 4.846 4.480 0.009 0.000 0.293 297 M C -1.100 175.153 176.300 -0.078 0.000 1.192 297 M CA -0.590 54.611 55.300 -0.165 0.000 0.886 297 M CB 2.831 35.280 32.600 -0.252 0.000 1.710 297 M HN 0.446 nan 8.290 nan 0.000 0.457 298 S N 0.381 116.079 115.700 -0.003 0.000 2.594 298 S HA 0.709 5.185 4.470 0.009 0.000 0.296 298 S C 0.413 175.044 174.600 0.051 0.000 1.124 298 S CA 0.002 58.206 58.200 0.007 0.000 1.011 298 S CB 1.740 64.932 63.200 -0.013 0.000 1.016 298 S HN 1.129 nan 8.310 nan 0.000 0.485 299 G N 1.634 110.425 108.800 -0.016 0.000 2.175 299 G HA2 0.126 4.092 3.960 0.009 0.000 0.244 299 G HA3 0.126 4.092 3.960 0.009 0.000 0.244 299 G C 0.395 174.979 174.900 -0.525 0.000 0.982 299 G CA 0.040 45.076 45.100 -0.106 0.000 0.641 299 G HN 1.485 nan 8.290 nan 0.000 0.527 300 G N -1.320 107.074 108.800 -0.677 0.000 2.315 300 G HA2 0.541 4.506 3.960 0.009 0.000 0.294 300 G HA3 0.541 4.506 3.960 0.009 0.000 0.294 300 G C -1.458 172.926 174.900 -0.860 0.000 1.300 300 G CA -0.338 44.071 45.100 -1.151 0.000 0.843 300 G HN 0.854 nan 8.290 nan 0.000 0.527 301 I N 0.885 120.994 120.570 -0.769 0.000 2.433 301 I HA 0.736 4.911 4.170 0.009 0.000 0.292 301 I C 0.620 176.535 176.117 -0.337 0.000 1.001 301 I CA 0.196 61.074 61.300 -0.704 0.000 1.119 301 I CB 1.684 39.137 38.000 -0.913 0.000 1.289 301 I HN 1.525 nan 8.210 nan 0.000 0.438 302 G N 4.187 112.670 108.800 -0.529 0.000 2.347 302 G HA2 -0.146 3.819 3.960 0.009 0.000 0.477 302 G HA3 -0.146 3.819 3.960 0.009 0.000 0.477 302 G C -0.186 174.572 174.900 -0.237 0.000 1.349 302 G CA -0.767 44.169 45.100 -0.273 0.000 1.000 302 G HN 0.469 nan 8.290 nan 0.000 0.605 303 N N -0.288 118.285 118.700 -0.211 0.000 2.205 303 N HA -0.100 4.646 4.740 0.009 0.000 0.186 303 N C 2.221 177.495 175.510 -0.394 0.000 1.015 303 N CA 1.665 54.436 53.050 -0.465 0.000 0.862 303 N CB -0.108 37.804 38.487 -0.960 0.000 0.986 303 N HN 0.671 nan 8.380 nan 0.000 0.429 304 Q N -0.791 118.804 119.800 -0.341 0.000 2.291 304 Q HA -0.082 4.263 4.340 0.009 0.000 0.205 304 Q C 0.571 176.214 176.000 -0.595 0.000 0.970 304 Q CA 0.919 56.456 55.803 -0.445 0.000 0.876 304 Q CB -0.034 28.392 28.738 -0.521 0.000 0.935 304 Q HN 0.558 nan 8.270 nan 0.000 0.455 305 Y N -0.671 119.547 120.300 -0.137 0.000 2.485 305 Y HA 0.338 4.891 4.550 0.004 0.000 0.260 305 Y C 0.660 176.492 175.900 -0.113 0.000 1.173 305 Y CA -0.558 57.469 58.100 -0.122 0.000 1.252 305 Y CB 0.268 38.628 38.460 -0.168 0.000 1.123 305 Y HN -0.070 nan 8.280 nan 0.000 0.524 306 A N 1.335 124.154 122.820 -0.002 0.000 2.511 306 A HA 0.464 4.789 4.320 0.009 0.000 0.242 306 A C 0.215 177.842 177.584 0.071 0.000 1.069 306 A CA -0.029 52.036 52.037 0.046 0.000 0.763 306 A CB -0.145 18.986 19.000 0.219 0.000 1.001 306 A HN 0.218 nan 8.150 nan 0.000 0.498 307 V N -0.102 119.779 119.914 -0.054 0.000 3.074 307 V HA 0.569 4.694 4.120 0.009 0.000 0.314 307 V C -0.204 175.580 176.094 -0.516 0.000 1.117 307 V CA -1.160 61.055 62.300 -0.142 0.000 1.014 307 V CB 1.779 33.531 31.823 -0.117 0.000 1.057 307 V HN 0.775 nan 8.190 nan 0.000 0.438 308 D N 3.496 123.515 120.400 -0.635 0.000 2.382 308 D HA 0.252 4.897 4.640 0.009 0.000 0.259 308 D C -1.518 174.486 176.300 -0.492 0.000 1.224 308 D CA -1.415 51.984 54.000 -1.001 0.000 0.894 308 D CB 1.740 42.294 40.800 -0.410 0.000 1.127 308 D HN 0.603 nan 8.370 nan 0.000 0.487 309 P HA 0.037 nan 4.420 nan 0.000 0.255 309 P C 0.959 178.302 177.300 0.073 0.000 1.248 309 P CA 0.069 63.144 63.100 -0.042 0.000 0.807 309 P CB 0.424 32.187 31.700 0.104 0.000 1.150 310 T N 0.579 115.125 114.554 -0.014 0.000 2.708 310 T HA -0.139 4.217 4.350 0.009 0.000 0.266 310 T C 2.069 176.796 174.700 0.045 0.000 1.037 310 T CA 2.346 64.465 62.100 0.032 0.000 1.146 310 T CB -0.734 68.143 68.868 0.015 0.000 0.865 310 T HN 0.341 nan 8.240 nan 0.000 0.435 311 S N 0.862 116.594 115.700 0.053 0.000 2.383 311 S HA -0.140 4.335 4.470 0.009 0.000 0.227 311 S C 1.920 176.594 174.600 0.122 0.000 1.026 311 S CA 0.806 59.045 58.200 0.064 0.000 0.981 311 S CB -0.951 62.298 63.200 0.082 0.000 0.818 311 S HN 0.548 nan 8.310 nan 0.000 0.472 312 Y N 2.371 122.708 120.300 0.061 0.000 2.128 312 Y HA -0.002 4.553 4.550 0.010 0.000 0.284 312 Y C 1.999 177.916 175.900 0.028 0.000 1.154 312 Y CA 1.528 59.689 58.100 0.102 0.000 1.149 312 Y CB -0.382 38.133 38.460 0.093 0.000 0.976 312 Y HN 0.219 nan 8.280 nan 0.000 0.505 313 L N -0.567 120.665 121.223 0.014 0.000 2.179 313 L HA -0.055 4.291 4.340 0.009 0.000 0.208 313 L C 0.908 177.674 176.870 -0.172 0.000 1.096 313 L CA 0.721 55.476 54.840 -0.141 0.000 0.779 313 L CB -0.242 41.782 42.059 -0.058 0.000 0.922 313 L HN 0.223 nan 8.230 nan 0.000 0.443 314 Q N 0.000 119.729 119.800 -0.118 0.000 2.315 314 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 314 Q CA 0.000 55.730 55.803 -0.122 0.000 1.022 314 Q CB 0.000 28.704 28.738 -0.056 0.000 1.108 314 Q HN 0.000 nan 8.270 nan 0.000 0.481