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 1wxo_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYSIEVRTHS ALHVVKGAVV KVLGSEAKWT YSTYVKGNKG VLIVKFDRKP DATA SEQUENCE SDEEIREIER LANEKVKENA PIKIYELPRE EAEKMFGEDM YDLFPVPEDV DATA SEQUENCE RILKVVVIED WNVNACNKEH TKTTGEIGPI KIRKVRFRKS KGLLEIHFEL DATA SEQUENCE LE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.168 176.300 -0.221 0.000 1.140 1 M CA 0.000 55.187 55.300 -0.189 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 2 Y N 2.020 122.328 120.300 0.013 0.000 2.316 2 Y HA 0.413 4.962 4.550 -0.001 0.000 0.331 2 Y C 1.002 176.914 175.900 0.019 0.000 1.083 2 Y CA 0.244 58.354 58.100 0.017 0.000 1.206 2 Y CB 1.214 39.688 38.460 0.024 0.000 1.195 2 Y HN 0.660 nan 8.280 nan 0.000 0.497 3 S N 2.214 118.015 115.700 0.168 0.000 2.569 3 S HA -0.050 4.420 4.470 -0.000 0.000 0.274 3 S C 1.169 175.836 174.600 0.111 0.000 1.353 3 S CA -0.626 57.636 58.200 0.102 0.000 1.023 3 S CB 0.545 63.789 63.200 0.073 0.000 0.876 3 S HN 0.715 nan 8.310 nan 0.000 0.540 4 I N 1.125 121.743 120.570 0.081 0.000 2.361 4 I HA -0.113 4.057 4.170 -0.000 0.000 0.251 4 I C 2.231 178.397 176.117 0.081 0.000 1.133 4 I CA 1.497 62.845 61.300 0.079 0.000 1.413 4 I CB -0.763 37.273 38.000 0.060 0.000 1.073 4 I HN 0.821 nan 8.210 nan 0.000 0.424 5 E N -0.342 119.900 120.200 0.070 0.000 2.107 5 E HA -0.131 4.218 4.350 -0.000 0.000 0.191 5 E C 2.305 178.959 176.600 0.089 0.000 0.982 5 E CA 1.325 57.767 56.400 0.070 0.000 0.809 5 E CB -0.150 29.576 29.700 0.044 0.000 0.756 5 E HN 0.396 nan 8.360 nan 0.000 0.459 6 V N 1.371 121.335 119.914 0.082 0.000 2.427 6 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 6 V C 2.243 178.378 176.094 0.069 0.000 1.051 6 V CA 1.610 63.952 62.300 0.070 0.000 1.048 6 V CB -0.403 31.475 31.823 0.092 0.000 0.666 6 V HN 0.170 nan 8.190 nan 0.000 0.456 7 R N -0.351 120.196 120.500 0.078 0.000 2.075 7 R HA -0.104 4.235 4.340 -0.000 0.000 0.232 7 R C 2.377 178.742 176.300 0.109 0.000 1.126 7 R CA 1.830 57.967 56.100 0.061 0.000 0.963 7 R CB -0.653 29.695 30.300 0.080 0.000 0.858 7 R HN 0.469 nan 8.270 nan 0.000 0.435 8 T N -0.271 114.369 114.554 0.143 0.000 2.821 8 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 8 T C 1.556 176.397 174.700 0.234 0.000 1.046 8 T CA 1.634 63.857 62.100 0.206 0.000 1.139 8 T CB -0.324 68.630 68.868 0.143 0.000 0.871 8 T HN 0.401 nan 8.240 nan 0.000 0.454 9 H N 1.410 120.547 119.070 0.112 0.000 2.353 9 H HA 0.020 4.576 4.556 -0.000 0.000 0.300 9 H C 2.271 177.733 175.328 0.224 0.000 1.090 9 H CA 1.729 57.847 56.048 0.117 0.000 1.327 9 H CB -0.352 29.407 29.762 -0.004 0.000 1.383 9 H HN 0.173 nan 8.280 nan 0.000 0.508 10 S N 0.071 115.814 115.700 0.071 0.000 2.399 10 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 10 S C 2.363 177.020 174.600 0.095 0.000 1.022 10 S CA 0.753 59.023 58.200 0.116 0.000 0.983 10 S CB -0.486 62.747 63.200 0.054 0.000 0.803 10 S HN 0.673 nan 8.310 nan 0.000 0.480 11 A N 1.480 124.351 122.820 0.085 0.000 1.972 11 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 11 A C 2.050 179.607 177.584 -0.046 0.000 1.169 11 A CA 0.963 53.014 52.037 0.023 0.000 0.635 11 A CB -0.671 18.402 19.000 0.122 0.000 0.810 11 A HN 0.458 nan 8.150 nan 0.000 0.446 12 L N -1.242 120.024 121.223 0.072 0.000 2.042 12 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 12 L C 2.626 179.423 176.870 -0.121 0.000 1.076 12 L CA 1.477 56.319 54.840 0.005 0.000 0.749 12 L CB -0.738 41.287 42.059 -0.056 0.000 0.893 12 L HN 0.515 nan 8.230 nan 0.000 0.432 13 H N -1.221 117.804 119.070 -0.075 0.000 2.389 13 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 13 H C 2.392 177.755 175.328 0.058 0.000 1.081 13 H CA 1.564 57.596 56.048 -0.028 0.000 1.345 13 H CB 0.117 29.859 29.762 -0.034 0.000 1.393 13 H HN 0.185 nan 8.280 nan 0.000 0.520 14 V N 0.663 120.682 119.914 0.177 0.000 2.358 14 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 14 V C 2.729 178.968 176.094 0.242 0.000 1.047 14 V CA 1.040 63.499 62.300 0.265 0.000 1.035 14 V CB -0.420 31.432 31.823 0.048 0.000 0.658 14 V HN 0.163 nan 8.190 nan 0.000 0.452 15 V N 0.211 120.095 119.914 -0.051 0.000 2.343 15 V HA -0.251 3.868 4.120 -0.000 0.000 0.247 15 V C 2.479 178.496 176.094 -0.129 0.000 1.051 15 V CA 2.198 64.403 62.300 -0.159 0.000 1.036 15 V CB -0.692 30.873 31.823 -0.430 0.000 0.654 15 V HN 0.531 nan 8.190 nan 0.000 0.451 16 K N 1.382 121.704 120.400 -0.130 0.000 2.063 16 K HA -0.116 4.203 4.320 -0.000 0.000 0.208 16 K C 2.050 178.470 176.600 -0.300 0.000 1.048 16 K CA 1.939 58.115 56.287 -0.185 0.000 0.928 16 K CB -1.152 31.245 32.500 -0.172 0.000 0.713 16 K HN 0.381 nan 8.250 nan 0.000 0.442 17 G N -0.141 108.436 108.800 -0.371 0.000 2.418 17 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 17 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 17 G C 1.647 175.869 174.900 -1.129 0.000 1.158 17 G CA 1.056 45.551 45.100 -1.009 0.000 0.771 17 G HN 0.463 nan 8.290 nan 0.000 0.545 18 A N 0.058 122.534 122.820 -0.574 0.000 1.933 18 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 18 A C 2.602 180.004 177.584 -0.303 0.000 1.175 18 A CA 1.721 53.573 52.037 -0.307 0.000 0.628 18 A CB -0.599 18.443 19.000 0.071 0.000 0.814 18 A HN 0.248 nan 8.150 nan 0.000 0.444 19 V N -0.340 119.404 119.914 -0.283 0.000 2.287 19 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 19 V C 2.580 178.477 176.094 -0.329 0.000 1.053 19 V CA 2.120 64.253 62.300 -0.278 0.000 1.027 19 V CB -0.691 30.974 31.823 -0.263 0.000 0.646 19 V HN 0.384 nan 8.190 nan 0.000 0.447 20 V N -0.500 119.191 119.914 -0.372 0.000 2.427 20 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 20 V C 2.565 178.467 176.094 -0.320 0.000 1.051 20 V CA 1.532 63.621 62.300 -0.351 0.000 1.048 20 V CB -0.685 30.913 31.823 -0.374 0.000 0.666 20 V HN 0.458 nan 8.190 nan 0.000 0.456 21 K N -0.006 120.161 120.400 -0.388 0.000 2.097 21 K HA -0.083 4.236 4.320 -0.000 0.000 0.206 21 K C 2.029 178.518 176.600 -0.186 0.000 1.049 21 K CA 1.162 57.269 56.287 -0.299 0.000 0.933 21 K CB -0.528 31.757 32.500 -0.358 0.000 0.717 21 K HN 0.432 nan 8.250 nan 0.000 0.442 22 V N 0.988 120.792 119.914 -0.184 0.000 2.426 22 V HA -0.065 4.055 4.120 -0.000 0.000 0.242 22 V C 2.174 178.197 176.094 -0.117 0.000 1.036 22 V CA 1.018 63.243 62.300 -0.124 0.000 1.044 22 V CB -0.201 31.556 31.823 -0.109 0.000 0.688 22 V HN 0.135 nan 8.190 nan 0.000 0.462 23 L N -0.185 120.931 121.223 -0.179 0.000 2.529 23 L HA 0.459 4.799 4.340 -0.000 0.000 0.223 23 L C 1.189 178.010 176.870 -0.082 0.000 1.113 23 L CA 0.717 55.463 54.840 -0.157 0.000 0.861 23 L CB -0.545 41.237 42.059 -0.460 0.000 1.012 23 L HN 0.539 nan 8.230 nan 0.000 0.461 24 G N 0.416 109.139 108.800 -0.128 0.000 2.728 24 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.294 24 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.294 24 G C 0.647 175.474 174.900 -0.121 0.000 1.342 24 G CA -0.064 44.978 45.100 -0.097 0.000 0.866 24 G HN 0.231 nan 8.290 nan 0.000 0.534 25 S N -0.908 114.728 115.700 -0.107 0.000 2.469 25 S HA -0.071 4.398 4.470 -0.000 0.000 0.238 25 S C 1.601 176.134 174.600 -0.112 0.000 0.998 25 S CA 2.004 60.115 58.200 -0.147 0.000 0.957 25 S CB -0.230 62.901 63.200 -0.115 0.000 0.764 25 S HN 0.752 nan 8.310 nan 0.000 0.514 26 E N 1.247 121.455 120.200 0.013 0.000 2.409 26 E HA 0.087 4.436 4.350 -0.000 0.000 0.198 26 E C 1.510 178.227 176.600 0.195 0.000 1.024 26 E CA 0.781 57.259 56.400 0.130 0.000 0.861 26 E CB -0.165 29.664 29.700 0.215 0.000 0.788 26 E HN 0.762 nan 8.360 nan 0.000 0.521 27 A N 1.476 124.296 122.820 0.001 0.000 2.535 27 A HA 0.040 4.359 4.320 -0.000 0.000 0.273 27 A C 1.600 179.050 177.584 -0.224 0.000 1.267 27 A CA -0.381 51.574 52.037 -0.137 0.000 0.940 27 A CB -0.157 18.513 19.000 -0.550 0.000 1.101 27 A HN 0.133 nan 8.150 nan 0.000 0.521 28 K N -0.999 119.189 120.400 -0.353 0.000 2.442 28 K HA -0.090 4.230 4.320 -0.000 0.000 0.198 28 K C -0.424 175.832 176.600 -0.574 0.000 1.042 28 K CA 0.266 56.211 56.287 -0.569 0.000 0.958 28 K CB -0.167 31.829 32.500 -0.841 0.000 0.766 28 K HN 0.567 nan 8.250 nan 0.000 0.474 29 W N 2.254 123.544 121.300 -0.017 0.000 2.314 29 W HA 0.257 4.917 4.660 -0.000 0.000 0.310 29 W C -0.545 175.974 176.519 0.000 0.000 1.075 29 W CA -1.133 56.204 57.345 -0.013 0.000 1.253 29 W CB 1.406 30.852 29.460 -0.022 0.000 1.238 29 W HN -0.243 nan 8.180 nan 0.000 0.440 30 T N 3.362 118.058 114.554 0.237 0.000 2.794 30 T HA -0.064 4.286 4.350 -0.000 0.000 0.296 30 T C 0.404 175.218 174.700 0.190 0.000 0.949 30 T CA -0.074 62.117 62.100 0.150 0.000 1.101 30 T CB 0.685 69.595 68.868 0.070 0.000 0.905 30 T HN 0.442 nan 8.240 nan 0.000 0.516 31 Y N 3.443 123.791 120.300 0.079 0.000 2.231 31 Y HA 0.309 4.859 4.550 -0.001 0.000 0.294 31 Y C 1.154 177.131 175.900 0.129 0.000 1.120 31 Y CA 0.805 58.976 58.100 0.119 0.000 1.141 31 Y CB 0.356 38.884 38.460 0.113 0.000 1.022 31 Y HN 0.624 nan 8.280 nan 0.000 0.523 32 S N -1.521 114.181 115.700 0.004 0.000 2.636 32 S HA 0.552 5.021 4.470 -0.000 0.000 0.266 32 S C -1.354 173.120 174.600 -0.209 0.000 1.147 32 S CA -0.197 57.913 58.200 -0.150 0.000 0.815 32 S CB 0.802 63.857 63.200 -0.241 0.000 1.119 32 S HN 0.507 nan 8.310 nan 0.000 0.470 33 T N 0.616 115.016 114.554 -0.256 0.000 2.923 33 T HA 0.775 5.125 4.350 -0.000 0.000 0.311 33 T C -2.092 172.489 174.700 -0.197 0.000 1.183 33 T CA -0.509 61.422 62.100 -0.282 0.000 1.020 33 T CB 1.120 69.951 68.868 -0.061 0.000 1.165 33 T HN 0.458 nan 8.240 nan 0.000 0.482 34 Y N 0.175 120.465 120.300 -0.016 0.000 2.462 34 Y HA 0.772 5.322 4.550 -0.000 0.000 0.346 34 Y C -0.431 175.436 175.900 -0.055 0.000 0.976 34 Y CA -1.558 56.522 58.100 -0.034 0.000 1.044 34 Y CB 2.083 40.506 38.460 -0.061 0.000 1.230 34 Y HN 0.691 nan 8.280 nan 0.000 0.455 35 V N 3.232 123.228 119.914 0.137 0.000 2.760 35 V HA 0.657 4.777 4.120 -0.000 0.000 0.309 35 V C -0.803 175.312 176.094 0.034 0.000 1.077 35 V CA -1.110 61.225 62.300 0.057 0.000 0.910 35 V CB 2.222 34.099 31.823 0.089 0.000 1.008 35 V HN 0.577 nan 8.190 nan 0.000 0.424 36 K N 2.628 123.031 120.400 0.006 0.000 2.670 36 K HA 0.553 4.872 4.320 -0.000 0.000 0.274 36 K C 0.178 176.778 176.600 -0.000 0.000 1.068 36 K CA 0.588 56.876 56.287 0.002 0.000 0.967 36 K CB 1.276 33.773 32.500 -0.006 0.000 1.297 36 K HN 1.194 nan 8.250 nan 0.000 0.477 37 G N 4.252 113.059 108.800 0.011 0.000 2.556 37 G HA2 -0.377 3.582 3.960 -0.000 0.000 0.283 37 G HA3 -0.377 3.582 3.960 -0.000 0.000 0.283 37 G C 0.211 175.124 174.900 0.023 0.000 1.177 37 G CA 0.480 45.590 45.100 0.017 0.000 0.978 37 G HN 0.712 nan 8.290 nan 0.000 0.554 38 N N 0.958 119.671 118.700 0.021 0.000 2.276 38 N HA 0.243 4.983 4.740 -0.000 0.000 0.212 38 N C 0.055 175.564 175.510 -0.002 0.000 1.127 38 N CA 0.459 53.530 53.050 0.035 0.000 0.834 38 N CB 0.572 39.088 38.487 0.048 0.000 1.014 38 N HN 0.443 nan 8.380 nan 0.000 0.491 39 K N 0.317 120.684 120.400 -0.055 0.000 2.206 39 K HA 0.696 5.016 4.320 -0.000 0.000 0.264 39 K C -0.013 176.411 176.600 -0.292 0.000 0.967 39 K CA -0.489 55.706 56.287 -0.153 0.000 0.844 39 K CB 1.927 34.381 32.500 -0.077 0.000 1.099 39 K HN 0.231 nan 8.250 nan 0.000 0.441 40 G N 0.309 108.670 108.800 -0.731 0.000 2.563 40 G HA2 0.644 4.603 3.960 -0.000 0.000 0.302 40 G HA3 0.644 4.603 3.960 -0.000 0.000 0.302 40 G C -1.463 172.894 174.900 -0.905 0.000 1.301 40 G CA -0.629 43.939 45.100 -0.886 0.000 0.965 40 G HN 0.330 nan 8.290 nan 0.000 0.480 41 V N 1.578 121.244 119.914 -0.413 0.000 2.525 41 V HA 0.507 4.627 4.120 -0.000 0.000 0.299 41 V C -0.881 175.094 176.094 -0.198 0.000 1.034 41 V CA -0.724 61.369 62.300 -0.345 0.000 0.863 41 V CB 1.523 33.120 31.823 -0.378 0.000 0.999 41 V HN 0.742 nan 8.190 nan 0.000 0.423 42 L N 6.837 128.037 121.223 -0.039 0.000 2.313 42 L HA 0.722 5.061 4.340 -0.000 0.000 0.283 42 L C -0.773 176.068 176.870 -0.048 0.000 1.013 42 L CA 0.115 54.947 54.840 -0.014 0.000 0.816 42 L CB 1.265 43.376 42.059 0.086 0.000 1.236 42 L HN 0.571 nan 8.230 nan 0.000 0.419 43 I N 6.489 127.027 120.570 -0.054 0.000 2.418 43 I HA 0.501 4.671 4.170 -0.000 0.000 0.287 43 I C -0.510 175.676 176.117 0.114 0.000 1.008 43 I CA -0.919 60.404 61.300 0.038 0.000 1.104 43 I CB 1.834 39.880 38.000 0.077 0.000 1.264 43 I HN 0.501 nan 8.210 nan 0.000 0.438 44 V N 2.506 122.484 119.914 0.106 0.000 2.919 44 V HA 0.613 4.733 4.120 -0.000 0.000 0.316 44 V C -0.315 175.890 176.094 0.184 0.000 1.077 44 V CA -1.103 61.273 62.300 0.126 0.000 0.977 44 V CB 1.910 33.744 31.823 0.019 0.000 1.039 44 V HN 0.670 nan 8.190 nan 0.000 0.441 45 K N 2.024 122.557 120.400 0.223 0.000 2.339 45 K HA 0.600 4.919 4.320 -0.000 0.000 0.286 45 K C -1.235 175.575 176.600 0.350 0.000 1.050 45 K CA 0.157 56.588 56.287 0.241 0.000 0.956 45 K CB 0.178 32.821 32.500 0.239 0.000 0.990 45 K HN 0.786 nan 8.250 nan 0.000 0.475 46 F N 1.937 121.967 119.950 0.133 0.000 2.817 46 F HA 0.192 4.719 4.527 -0.000 0.000 0.317 46 F C -0.579 175.326 175.800 0.175 0.000 1.168 46 F CA -0.745 57.316 58.000 0.102 0.000 0.911 46 F CB 1.668 40.698 39.000 0.050 0.000 1.337 46 F HN 0.711 nan 8.300 nan 0.000 0.464 47 D N 1.022 121.040 120.400 -0.637 0.000 2.479 47 D HA 0.191 4.830 4.640 -0.000 0.000 0.218 47 D C -0.448 175.450 176.300 -0.669 0.000 1.177 47 D CA -0.010 53.767 54.000 -0.370 0.000 0.830 47 D CB 0.322 40.933 40.800 -0.315 0.000 1.014 47 D HN 0.657 nan 8.370 nan 0.000 0.503 48 R N -1.610 118.085 120.500 -1.341 0.000 2.728 48 R HA 0.357 4.697 4.340 -0.000 0.000 0.274 48 R C -1.545 174.055 176.300 -1.167 0.000 1.032 48 R CA -1.076 54.200 56.100 -1.372 0.000 0.866 48 R CB 0.955 30.859 30.300 -0.659 0.000 1.263 48 R HN -0.112 nan 8.270 nan 0.000 0.475 49 K N 2.107 122.040 120.400 -0.779 0.000 2.276 49 K HA 0.338 4.658 4.320 -0.000 0.000 0.285 49 K C -2.135 174.418 176.600 -0.078 0.000 1.062 49 K CA -1.591 54.550 56.287 -0.242 0.000 0.918 49 K CB 0.867 33.361 32.500 -0.010 0.000 1.055 49 K HN 0.347 nan 8.250 nan 0.000 0.477 50 P HA -0.055 nan 4.420 nan 0.000 0.269 50 P C -0.809 176.500 177.300 0.016 0.000 1.217 50 P CA -0.265 62.860 63.100 0.042 0.000 0.783 50 P CB 0.731 32.451 31.700 0.033 0.000 0.898 51 S N 0.358 116.065 115.700 0.010 0.000 2.600 51 S HA 0.089 4.559 4.470 -0.000 0.000 0.265 51 S C 0.765 175.372 174.600 0.011 0.000 1.325 51 S CA -0.332 57.872 58.200 0.008 0.000 1.002 51 S CB 0.374 63.576 63.200 0.003 0.000 0.921 51 S HN 0.326 nan 8.310 nan 0.000 0.554 52 D N 0.668 121.076 120.400 0.013 0.000 2.182 52 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 52 D C 1.724 178.031 176.300 0.011 0.000 0.986 52 D CA 1.595 55.604 54.000 0.015 0.000 0.847 52 D CB -0.298 40.511 40.800 0.015 0.000 0.942 52 D HN 0.875 nan 8.370 nan 0.000 0.467 53 E N 0.581 120.786 120.200 0.007 0.000 2.072 53 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 53 E C 1.714 178.315 176.600 0.001 0.000 0.985 53 E CA 0.868 57.271 56.400 0.005 0.000 0.801 53 E CB 0.151 29.853 29.700 0.003 0.000 0.750 53 E HN 0.298 nan 8.360 nan 0.000 0.452 54 E N 0.307 120.506 120.200 -0.001 0.000 2.077 54 E HA -0.175 4.174 4.350 -0.000 0.000 0.193 54 E C 2.202 178.794 176.600 -0.014 0.000 0.989 54 E CA 1.223 57.617 56.400 -0.010 0.000 0.800 54 E CB -0.078 29.616 29.700 -0.009 0.000 0.746 54 E HN 0.378 nan 8.360 nan 0.000 0.452 55 I N 0.729 121.297 120.570 -0.003 0.000 2.226 55 I HA -0.282 3.887 4.170 -0.000 0.000 0.245 55 I C 2.525 178.647 176.117 0.007 0.000 1.100 55 I CA 1.118 62.420 61.300 0.003 0.000 1.374 55 I CB -0.231 37.781 38.000 0.021 0.000 1.057 55 I HN 0.022 nan 8.210 nan 0.000 0.413 56 R N 0.377 120.883 120.500 0.009 0.000 2.096 56 R HA -0.221 4.119 4.340 -0.000 0.000 0.235 56 R C 2.258 178.562 176.300 0.008 0.000 1.127 56 R CA 1.561 57.668 56.100 0.012 0.000 0.968 56 R CB -0.191 30.116 30.300 0.011 0.000 0.861 56 R HN 0.244 nan 8.270 nan 0.000 0.440 57 E N 0.883 121.085 120.200 0.003 0.000 2.107 57 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 57 E C 1.679 178.281 176.600 0.004 0.000 0.982 57 E CA 1.061 57.463 56.400 0.004 0.000 0.809 57 E CB -0.069 29.629 29.700 -0.004 0.000 0.756 57 E HN 0.274 nan 8.360 nan 0.000 0.459 58 I N 0.622 121.185 120.570 -0.012 0.000 2.226 58 I HA -0.233 3.936 4.170 -0.000 0.000 0.245 58 I C 2.562 178.679 176.117 -0.000 0.000 1.100 58 I CA 1.589 62.876 61.300 -0.022 0.000 1.374 58 I CB -0.346 37.623 38.000 -0.052 0.000 1.057 58 I HN 0.274 nan 8.210 nan 0.000 0.413 59 E N 1.275 121.476 120.200 0.001 0.000 2.077 59 E HA -0.276 4.073 4.350 -0.000 0.000 0.193 59 E C 2.402 179.008 176.600 0.011 0.000 0.989 59 E CA 1.112 57.514 56.400 0.003 0.000 0.800 59 E CB 0.003 29.712 29.700 0.016 0.000 0.746 59 E HN 0.293 nan 8.360 nan 0.000 0.452 60 R N 0.315 120.825 120.500 0.017 0.000 2.073 60 R HA -0.123 4.216 4.340 -0.000 0.000 0.234 60 R C 2.538 178.857 176.300 0.033 0.000 1.134 60 R CA 1.315 57.426 56.100 0.018 0.000 0.952 60 R CB -0.253 30.058 30.300 0.018 0.000 0.850 60 R HN 0.246 nan 8.270 nan 0.000 0.433 61 L N 0.313 121.578 121.223 0.071 0.000 2.083 61 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 61 L C 2.740 179.710 176.870 0.166 0.000 1.083 61 L CA 1.259 56.193 54.840 0.157 0.000 0.752 61 L CB -0.583 41.626 42.059 0.251 0.000 0.899 61 L HN 0.346 nan 8.230 nan 0.000 0.433 62 A N 0.279 123.179 122.820 0.134 0.000 1.865 62 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 62 A C 2.081 179.646 177.584 -0.033 0.000 1.191 62 A CA 1.949 54.035 52.037 0.083 0.000 0.623 62 A CB -0.623 18.373 19.000 -0.007 0.000 0.826 62 A HN 0.442 nan 8.150 nan 0.000 0.444 63 N N -0.615 118.066 118.700 -0.031 0.000 2.223 63 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 63 N C 1.729 177.195 175.510 -0.074 0.000 1.016 63 N CA 1.535 54.556 53.050 -0.048 0.000 0.863 63 N CB -0.206 38.266 38.487 -0.024 0.000 0.983 63 N HN 0.631 nan 8.380 nan 0.000 0.429 64 E N 1.397 121.552 120.200 -0.075 0.000 2.106 64 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 64 E C 1.757 178.239 176.600 -0.196 0.000 0.984 64 E CA 1.093 57.431 56.400 -0.103 0.000 0.806 64 E CB -0.033 29.623 29.700 -0.073 0.000 0.750 64 E HN 0.034 nan 8.360 nan 0.000 0.458 65 K N -0.300 119.914 120.400 -0.310 0.000 2.097 65 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 65 K C 1.829 178.235 176.600 -0.324 0.000 1.050 65 K CA 1.237 57.218 56.287 -0.511 0.000 0.938 65 K CB -0.501 31.441 32.500 -0.930 0.000 0.718 65 K HN 0.090 nan 8.250 nan 0.000 0.442 66 V N 0.991 120.777 119.914 -0.214 0.000 2.307 66 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 66 V C 2.417 178.440 176.094 -0.118 0.000 1.045 66 V CA 2.056 64.269 62.300 -0.144 0.000 1.024 66 V CB -0.452 31.315 31.823 -0.093 0.000 0.651 66 V HN 0.417 nan 8.190 nan 0.000 0.449 67 K N 0.009 120.344 120.400 -0.108 0.000 2.147 67 K HA -0.251 4.069 4.320 -0.000 0.000 0.205 67 K C 2.188 178.732 176.600 -0.093 0.000 1.049 67 K CA 1.782 58.020 56.287 -0.082 0.000 0.936 67 K CB -0.135 32.324 32.500 -0.069 0.000 0.722 67 K HN 0.557 nan 8.250 nan 0.000 0.446 68 E N 0.865 120.986 120.200 -0.131 0.000 2.204 68 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 68 E C -0.027 176.506 176.600 -0.112 0.000 0.990 68 E CA 0.777 57.099 56.400 -0.130 0.000 0.821 68 E CB -0.071 29.516 29.700 -0.188 0.000 0.750 68 E HN 0.393 nan 8.360 nan 0.000 0.477 69 N N -0.526 118.103 118.700 -0.117 0.000 2.738 69 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 69 N C -0.746 174.706 175.510 -0.097 0.000 1.047 69 N CA -0.009 52.986 53.050 -0.093 0.000 0.707 69 N CB -0.808 37.642 38.487 -0.061 0.000 0.937 69 N HN 0.244 nan 8.380 nan 0.000 0.545 70 A N 0.879 123.619 122.820 -0.133 0.000 2.332 70 A HA 0.507 4.827 4.320 -0.000 0.000 0.258 70 A C -1.998 175.524 177.584 -0.104 0.000 1.087 70 A CA -0.817 51.147 52.037 -0.121 0.000 0.802 70 A CB 0.420 19.323 19.000 -0.162 0.000 1.042 70 A HN 0.311 nan 8.150 nan 0.000 0.489 71 P HA 0.314 nan 4.420 nan 0.000 0.277 71 P C -0.902 176.340 177.300 -0.097 0.000 1.240 71 P CA 0.051 63.103 63.100 -0.079 0.000 0.798 71 P CB 0.783 32.446 31.700 -0.061 0.000 0.979 72 I N 2.570 123.068 120.570 -0.119 0.000 2.388 72 I HA 0.229 4.399 4.170 -0.000 0.000 0.281 72 I C 0.734 176.742 176.117 -0.182 0.000 1.046 72 I CA -0.603 60.600 61.300 -0.162 0.000 1.187 72 I CB 0.560 38.445 38.000 -0.192 0.000 1.351 72 I HN 0.109 nan 8.210 nan 0.000 0.472 73 K N 6.259 126.550 120.400 -0.181 0.000 2.218 73 K HA 0.560 4.880 4.320 -0.000 0.000 0.276 73 K C -0.632 175.762 176.600 -0.343 0.000 1.022 73 K CA -0.568 55.557 56.287 -0.271 0.000 0.946 73 K CB 1.709 34.041 32.500 -0.280 0.000 1.000 73 K HN 0.367 nan 8.250 nan 0.000 0.468 74 I N 3.192 123.517 120.570 -0.408 0.000 2.436 74 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 74 I C -0.881 175.020 176.117 -0.361 0.000 1.010 74 I CA -0.807 60.316 61.300 -0.294 0.000 1.098 74 I CB 0.981 38.887 38.000 -0.156 0.000 1.266 74 I HN 0.531 nan 8.210 nan 0.000 0.434 75 Y N 3.268 123.558 120.300 -0.018 0.000 2.376 75 Y HA 0.424 4.974 4.550 -0.001 0.000 0.340 75 Y C 0.356 176.280 175.900 0.039 0.000 0.965 75 Y CA -0.708 57.418 58.100 0.043 0.000 1.078 75 Y CB 1.954 40.494 38.460 0.133 0.000 1.193 75 Y HN 0.478 nan 8.280 nan 0.000 0.452 76 E N 4.715 125.031 120.200 0.194 0.000 2.145 76 E HA 0.632 4.982 4.350 -0.000 0.000 0.262 76 E C -1.797 174.888 176.600 0.141 0.000 0.883 76 E CA -0.321 56.158 56.400 0.133 0.000 0.748 76 E CB 0.690 30.442 29.700 0.086 0.000 1.140 76 E HN 0.671 nan 8.360 nan 0.000 0.417 77 L N 4.138 125.443 121.223 0.137 0.000 2.359 77 L HA 0.574 4.913 4.340 -0.000 0.000 0.256 77 L C -2.454 174.472 176.870 0.095 0.000 1.026 77 L CA -2.550 52.360 54.840 0.117 0.000 0.828 77 L CB 2.119 44.259 42.059 0.135 0.000 1.406 77 L HN 0.437 nan 8.230 nan 0.000 0.413 78 P HA 0.141 nan 4.420 nan 0.000 0.268 78 P C 0.084 177.431 177.300 0.078 0.000 1.205 78 P CA -0.280 62.860 63.100 0.066 0.000 0.771 78 P CB 0.780 32.510 31.700 0.050 0.000 0.858 79 R N 2.368 122.918 120.500 0.084 0.000 2.113 79 R HA -0.266 4.073 4.340 -0.000 0.000 0.244 79 R C 1.358 177.716 176.300 0.096 0.000 1.142 79 R CA 2.079 58.242 56.100 0.105 0.000 0.953 79 R CB -0.290 30.078 30.300 0.113 0.000 0.860 79 R HN 0.457 nan 8.270 nan 0.000 0.438 80 E N 0.233 120.476 120.200 0.072 0.000 2.118 80 E HA -0.189 4.160 4.350 -0.000 0.000 0.195 80 E C 1.870 178.494 176.600 0.039 0.000 0.992 80 E CA 1.742 58.175 56.400 0.056 0.000 0.804 80 E CB -0.029 29.696 29.700 0.041 0.000 0.741 80 E HN 0.518 nan 8.360 nan 0.000 0.458 81 E N 0.136 120.357 120.200 0.034 0.000 2.107 81 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 81 E C 2.086 178.687 176.600 0.003 0.000 0.982 81 E CA 0.765 57.168 56.400 0.006 0.000 0.809 81 E CB -0.122 29.583 29.700 0.009 0.000 0.756 81 E HN 0.281 nan 8.360 nan 0.000 0.459 82 A N 1.582 124.446 122.820 0.073 0.000 1.902 82 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 82 A C 1.916 179.576 177.584 0.126 0.000 1.181 82 A CA 1.501 53.640 52.037 0.171 0.000 0.623 82 A CB -0.394 18.716 19.000 0.183 0.000 0.818 82 A HN 0.158 nan 8.150 nan 0.000 0.443 83 E N -0.477 119.765 120.200 0.070 0.000 2.106 83 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 83 E C 1.957 178.563 176.600 0.010 0.000 0.984 83 E CA 0.947 57.378 56.400 0.051 0.000 0.806 83 E CB -0.058 29.699 29.700 0.095 0.000 0.750 83 E HN 0.302 nan 8.360 nan 0.000 0.458 84 K N 0.316 120.704 120.400 -0.020 0.000 2.097 84 K HA -0.049 4.270 4.320 -0.000 0.000 0.205 84 K C 2.033 178.551 176.600 -0.137 0.000 1.050 84 K CA 1.143 57.396 56.287 -0.058 0.000 0.938 84 K CB -0.115 32.351 32.500 -0.056 0.000 0.718 84 K HN 0.210 nan 8.250 nan 0.000 0.442 85 M N -1.238 118.215 119.600 -0.245 0.000 2.160 85 M HA -0.035 4.444 4.480 -0.000 0.000 0.264 85 M C 1.529 177.451 176.300 -0.630 0.000 1.073 85 M CA 1.596 56.578 55.300 -0.530 0.000 1.142 85 M CB -0.072 32.007 32.600 -0.867 0.000 1.358 85 M HN -0.019 nan 8.290 nan 0.000 0.422 86 F N -0.370 119.513 119.950 -0.111 0.000 2.678 86 F HA 0.390 4.917 4.527 -0.001 0.000 0.291 86 F C 1.566 177.314 175.800 -0.088 0.000 1.123 86 F CA 0.232 58.166 58.000 -0.110 0.000 1.395 86 F CB -0.250 38.669 39.000 -0.135 0.000 1.121 86 F HN 0.274 nan 8.300 nan 0.000 0.592 87 G N 1.701 110.541 108.800 0.066 0.000 2.698 87 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.233 87 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.233 87 G C 0.858 175.789 174.900 0.053 0.000 1.352 87 G CA 0.205 45.339 45.100 0.057 0.000 0.879 87 G HN 0.488 nan 8.290 nan 0.000 0.567 88 E N -0.637 119.647 120.200 0.141 0.000 2.204 88 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 88 E C 1.444 178.231 176.600 0.312 0.000 0.990 88 E CA 1.575 58.142 56.400 0.278 0.000 0.821 88 E CB -0.204 29.721 29.700 0.375 0.000 0.750 88 E HN 0.430 nan 8.360 nan 0.000 0.477 89 D N 1.337 121.835 120.400 0.163 0.000 2.265 89 D HA -0.182 4.457 4.640 -0.000 0.000 0.208 89 D C 2.010 178.329 176.300 0.030 0.000 0.977 89 D CA 1.629 55.661 54.000 0.053 0.000 0.871 89 D CB -0.257 40.527 40.800 -0.026 0.000 0.925 89 D HN 0.589 nan 8.370 nan 0.000 0.485 90 M N -2.074 117.492 119.600 -0.056 0.000 2.558 90 M HA 0.040 4.520 4.480 -0.000 0.000 0.255 90 M C 0.036 176.297 176.300 -0.066 0.000 1.113 90 M CA 0.485 55.691 55.300 -0.158 0.000 1.097 90 M CB -0.051 32.357 32.600 -0.321 0.000 1.426 90 M HN -0.193 nan 8.290 nan 0.000 0.488 91 Y N 1.470 121.895 120.300 0.209 0.000 2.374 91 Y HA 0.336 4.886 4.550 -0.000 0.000 0.322 91 Y C 0.417 176.494 175.900 0.296 0.000 1.275 91 Y CA -1.424 56.798 58.100 0.203 0.000 1.307 91 Y CB 0.736 39.282 38.460 0.142 0.000 1.282 91 Y HN 0.085 nan 8.280 nan 0.000 0.509 92 D N 0.231 120.864 120.400 0.388 0.000 2.529 92 D HA 0.056 4.696 4.640 -0.000 0.000 0.273 92 D C 1.016 177.402 176.300 0.143 0.000 1.197 92 D CA -0.415 53.766 54.000 0.301 0.000 1.070 92 D CB 1.011 41.923 40.800 0.187 0.000 1.134 92 D HN 0.391 nan 8.370 nan 0.000 0.590 93 L N 0.005 121.243 121.223 0.024 0.000 2.051 93 L HA -0.122 4.218 4.340 -0.000 0.000 0.214 93 L C 0.246 176.712 176.870 -0.674 0.000 1.076 93 L CA 1.810 56.406 54.840 -0.406 0.000 0.758 93 L CB -0.338 41.451 42.059 -0.450 0.000 0.890 93 L HN 0.231 nan 8.230 nan 0.000 0.433 94 F N 0.556 120.454 119.950 -0.085 0.000 2.332 94 F HA 0.421 4.948 4.527 -0.000 0.000 0.368 94 F C -1.774 173.940 175.800 -0.143 0.000 1.110 94 F CA -2.377 55.549 58.000 -0.124 0.000 1.087 94 F CB -0.017 38.924 39.000 -0.098 0.000 1.235 94 F HN -0.070 nan 8.300 nan 0.000 0.470 95 P HA 0.020 nan 4.420 nan 0.000 0.268 95 P C -0.387 176.771 177.300 -0.237 0.000 1.208 95 P CA -0.295 62.570 63.100 -0.391 0.000 0.777 95 P CB 0.523 31.778 31.700 -0.742 0.000 0.875 96 V N 4.662 124.456 119.914 -0.201 0.000 2.720 96 V HA -0.035 4.085 4.120 -0.000 0.000 0.307 96 V C -1.750 174.298 176.094 -0.076 0.000 1.071 96 V CA -0.633 61.648 62.300 -0.033 0.000 1.199 96 V CB -0.779 31.109 31.823 0.108 0.000 0.900 96 V HN 0.628 nan 8.190 nan 0.000 0.494 97 P HA 0.040 nan 4.420 nan 0.000 0.265 97 P C 0.787 178.076 177.300 -0.018 0.000 1.187 97 P CA -0.040 63.041 63.100 -0.032 0.000 0.766 97 P CB 0.429 32.118 31.700 -0.018 0.000 0.820 98 E N 1.969 122.156 120.200 -0.022 0.000 2.401 98 E HA -0.171 4.179 4.350 -0.000 0.000 0.199 98 E C 0.971 177.579 176.600 0.012 0.000 1.023 98 E CA 1.030 57.427 56.400 -0.004 0.000 0.859 98 E CB -0.272 29.423 29.700 -0.008 0.000 0.780 98 E HN 0.606 nan 8.360 nan 0.000 0.523 99 D N -0.062 120.344 120.400 0.010 0.000 2.347 99 D HA -0.063 4.577 4.640 -0.000 0.000 0.213 99 D C 0.663 176.978 176.300 0.025 0.000 0.985 99 D CA 0.056 54.065 54.000 0.015 0.000 0.879 99 D CB -0.086 40.719 40.800 0.009 0.000 0.919 99 D HN -0.128 nan 8.370 nan 0.000 0.526 100 V N 2.244 122.178 119.914 0.033 0.000 2.372 100 V HA 0.158 4.278 4.120 -0.000 0.000 0.261 100 V C 1.058 177.188 176.094 0.060 0.000 1.055 100 V CA -0.444 61.885 62.300 0.047 0.000 0.930 100 V CB 1.155 33.014 31.823 0.059 0.000 1.031 100 V HN 0.022 nan 8.190 nan 0.000 0.479 101 R N 3.943 124.476 120.500 0.054 0.000 2.312 101 R HA 0.411 4.750 4.340 -0.000 0.000 0.205 101 R C 0.048 176.388 176.300 0.067 0.000 0.904 101 R CA 0.340 56.476 56.100 0.059 0.000 1.052 101 R CB 0.278 30.605 30.300 0.045 0.000 1.014 101 R HN 0.526 nan 8.270 nan 0.000 0.503 102 I N 1.630 122.241 120.570 0.068 0.000 2.498 102 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 102 I C -0.679 175.488 176.117 0.084 0.000 1.032 102 I CA -0.726 60.618 61.300 0.073 0.000 1.073 102 I CB 2.098 40.135 38.000 0.061 0.000 1.251 102 I HN -0.264 nan 8.210 nan 0.000 0.426 103 L N 5.937 127.216 121.223 0.095 0.000 2.362 103 L HA 0.534 4.873 4.340 -0.000 0.000 0.271 103 L C -0.516 176.408 176.870 0.091 0.000 1.002 103 L CA -0.894 54.005 54.840 0.098 0.000 0.818 103 L CB 2.160 44.284 42.059 0.109 0.000 1.298 103 L HN 0.446 nan 8.230 nan 0.000 0.420 104 K N 2.314 122.762 120.400 0.080 0.000 2.263 104 K HA 0.536 4.856 4.320 -0.000 0.000 0.272 104 K C -1.161 175.459 176.600 0.034 0.000 1.033 104 K CA -0.542 55.787 56.287 0.071 0.000 0.884 104 K CB 2.080 34.623 32.500 0.072 0.000 1.107 104 K HN 0.239 nan 8.250 nan 0.000 0.460 105 V N 3.848 123.763 119.914 0.002 0.000 2.398 105 V HA 0.229 4.348 4.120 -0.000 0.000 0.286 105 V C -0.048 175.966 176.094 -0.133 0.000 1.026 105 V CA -1.020 61.192 62.300 -0.147 0.000 0.868 105 V CB 1.644 33.190 31.823 -0.461 0.000 0.982 105 V HN 0.430 nan 8.190 nan 0.000 0.443 106 V N 5.842 125.643 119.914 -0.189 0.000 2.432 106 V HA 0.451 4.571 4.120 -0.000 0.000 0.275 106 V C -0.064 175.904 176.094 -0.210 0.000 1.043 106 V CA -0.303 61.822 62.300 -0.293 0.000 0.925 106 V CB 1.620 33.091 31.823 -0.586 0.000 0.985 106 V HN 0.624 nan 8.190 nan 0.000 0.466 107 V N 6.568 126.402 119.914 -0.133 0.000 2.531 107 V HA 0.513 4.633 4.120 -0.000 0.000 0.301 107 V C -0.357 175.732 176.094 -0.007 0.000 1.034 107 V CA -0.389 61.903 62.300 -0.013 0.000 0.865 107 V CB 2.009 33.948 31.823 0.194 0.000 0.995 107 V HN 0.693 nan 8.190 nan 0.000 0.424 108 I N 3.387 123.982 120.570 0.042 0.000 2.405 108 I HA 0.331 4.501 4.170 -0.000 0.000 0.280 108 I C 0.259 176.453 176.117 0.128 0.000 1.027 108 I CA -0.688 60.648 61.300 0.058 0.000 1.161 108 I CB 1.422 39.485 38.000 0.105 0.000 1.300 108 I HN 0.536 nan 8.210 nan 0.000 0.463 109 E N 4.751 125.007 120.200 0.092 0.000 3.131 109 E HA -0.217 4.133 4.350 -0.000 0.000 0.258 109 E C 0.521 177.208 176.600 0.146 0.000 0.901 109 E CA 1.017 57.481 56.400 0.107 0.000 0.964 109 E CB -0.029 29.712 29.700 0.068 0.000 0.903 109 E HN 0.682 nan 8.360 nan 0.000 0.537 110 D N 2.769 123.252 120.400 0.138 0.000 2.882 110 D HA -0.216 4.423 4.640 -0.000 0.000 0.229 110 D C 0.030 176.480 176.300 0.249 0.000 1.167 110 D CA 1.546 55.632 54.000 0.143 0.000 0.759 110 D CB -1.018 39.855 40.800 0.122 0.000 1.088 110 D HN 0.672 nan 8.370 nan 0.000 0.425 111 W N -0.228 121.055 121.300 -0.027 0.000 4.853 111 W HA 0.244 4.904 4.660 -0.000 0.000 0.186 111 W C -0.120 176.370 176.519 -0.048 0.000 1.039 111 W CA 0.304 57.623 57.345 -0.042 0.000 1.894 111 W CB 0.399 29.833 29.460 -0.043 0.000 0.673 111 W HN 0.080 nan 8.180 nan 0.000 1.004 112 N N 0.841 119.626 118.700 0.141 0.000 2.555 112 N HA 0.282 5.022 4.740 -0.000 0.000 0.265 112 N C -2.318 173.217 175.510 0.042 0.000 1.135 112 N CA -0.058 53.011 53.050 0.031 0.000 0.925 112 N CB 2.422 40.959 38.487 0.083 0.000 1.662 112 N HN -0.164 nan 8.380 nan 0.000 0.489 113 V N 3.383 123.288 119.914 -0.015 0.000 2.638 113 V HA 0.653 4.773 4.120 -0.000 0.000 0.306 113 V C -1.433 174.615 176.094 -0.076 0.000 1.052 113 V CA -0.486 61.766 62.300 -0.080 0.000 0.885 113 V CB 1.638 33.401 31.823 -0.100 0.000 0.999 113 V HN 0.832 nan 8.190 nan 0.000 0.424 114 N N 4.903 123.556 118.700 -0.080 0.000 2.452 114 N HA 0.479 5.219 4.740 -0.000 0.000 0.277 114 N C -0.779 174.734 175.510 0.005 0.000 1.078 114 N CA -0.062 52.992 53.050 0.006 0.000 0.947 114 N CB 2.360 40.924 38.487 0.128 0.000 1.655 114 N HN 0.951 nan 8.380 nan 0.000 0.490 115 A N 2.417 125.246 122.820 0.016 0.000 2.444 115 A HA 0.449 4.769 4.320 -0.000 0.000 0.273 115 A C -0.050 177.622 177.584 0.147 0.000 1.136 115 A CA -0.157 51.912 52.037 0.053 0.000 0.799 115 A CB -0.555 18.508 19.000 0.104 0.000 1.081 115 A HN 0.661 nan 8.150 nan 0.000 0.509 116 C N 3.426 122.821 119.300 0.158 0.000 2.931 116 C HA 0.591 5.051 4.460 -0.000 0.000 0.370 116 C C 0.136 175.252 174.990 0.211 0.000 1.071 116 C CA -0.625 58.539 59.018 0.244 0.000 1.266 116 C CB 0.994 29.003 27.740 0.448 0.000 1.691 116 C HN 0.999 nan 8.230 nan 0.000 0.511 117 N N 2.828 121.622 118.700 0.157 0.000 2.238 117 N HA 0.199 4.939 4.740 -0.000 0.000 0.222 117 N C -0.122 175.428 175.510 0.065 0.000 1.133 117 N CA -0.258 52.857 53.050 0.109 0.000 0.854 117 N CB 0.047 38.576 38.487 0.071 0.000 1.041 117 N HN 0.668 nan 8.380 nan 0.000 0.510 118 K N 0.022 120.449 120.400 0.046 0.000 2.127 118 K HA 0.190 4.510 4.320 -0.000 0.000 0.240 118 K C -0.208 176.279 176.600 -0.189 0.000 1.024 118 K CA -0.716 55.460 56.287 -0.186 0.000 0.918 118 K CB 0.695 32.824 32.500 -0.618 0.000 1.108 118 K HN 0.069 nan 8.250 nan 0.000 0.485 119 E N 0.963 121.004 120.200 -0.265 0.000 2.283 119 E HA 0.128 4.477 4.350 -0.000 0.000 0.278 119 E C -1.277 175.134 176.600 -0.315 0.000 1.027 119 E CA 0.166 56.478 56.400 -0.146 0.000 0.843 119 E CB 0.547 30.218 29.700 -0.048 0.000 1.062 119 E HN 0.390 nan 8.360 nan 0.000 0.401 120 H N 0.348 119.428 119.070 0.017 0.000 2.855 120 H HA 0.443 4.999 4.556 -0.000 0.000 0.363 120 H C -0.294 174.880 175.328 -0.256 0.000 1.185 120 H CA -0.418 55.595 56.048 -0.059 0.000 1.174 120 H CB 1.386 31.085 29.762 -0.104 0.000 1.857 120 H HN 0.629 nan 8.280 nan 0.000 0.565 121 T N -0.929 113.440 114.554 -0.308 0.000 2.828 121 T HA 0.137 4.487 4.350 -0.000 0.000 0.290 121 T C 1.011 175.495 174.700 -0.360 0.000 1.019 121 T CA -0.895 60.712 62.100 -0.823 0.000 1.031 121 T CB 0.851 69.319 68.868 -0.667 0.000 1.001 121 T HN 0.380 nan 8.240 nan 0.000 0.531 122 K N 0.522 120.774 120.400 -0.246 0.000 2.167 122 K HA 0.093 4.413 4.320 -0.000 0.000 0.203 122 K C 1.368 177.920 176.600 -0.079 0.000 1.052 122 K CA 0.948 57.199 56.287 -0.059 0.000 0.956 122 K CB -0.384 32.154 32.500 0.063 0.000 0.735 122 K HN 0.952 nan 8.250 nan 0.000 0.451 123 T N -3.215 111.285 114.554 -0.090 0.000 2.883 123 T HA 0.216 4.566 4.350 -0.000 0.000 0.296 123 T C 1.069 175.706 174.700 -0.104 0.000 1.117 123 T CA -0.393 61.656 62.100 -0.084 0.000 1.006 123 T CB 1.741 70.579 68.868 -0.050 0.000 1.191 123 T HN 0.059 nan 8.240 nan 0.000 0.508 124 T N -1.983 112.505 114.554 -0.111 0.000 2.995 124 T HA 0.126 4.476 4.350 -0.000 0.000 0.269 124 T C 2.241 176.886 174.700 -0.091 0.000 1.091 124 T CA 1.167 63.196 62.100 -0.118 0.000 1.128 124 T CB -0.983 67.784 68.868 -0.169 0.000 0.891 124 T HN 0.902 nan 8.240 nan 0.000 0.492 125 G N 1.762 110.518 108.800 -0.074 0.000 2.448 125 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.219 125 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.219 125 G C 1.419 176.307 174.900 -0.019 0.000 1.127 125 G CA 0.444 45.516 45.100 -0.047 0.000 0.766 125 G HN 0.681 nan 8.290 nan 0.000 0.552 126 E N -0.021 120.170 120.200 -0.015 0.000 2.472 126 E HA 0.038 4.387 4.350 -0.000 0.000 0.200 126 E C 2.086 178.695 176.600 0.014 0.000 1.046 126 E CA 0.030 56.445 56.400 0.026 0.000 0.871 126 E CB -0.002 29.718 29.700 0.035 0.000 0.806 126 E HN 0.519 nan 8.360 nan 0.000 0.533 127 I N 0.634 121.195 120.570 -0.015 0.000 2.333 127 I HA -0.029 4.141 4.170 -0.000 0.000 0.246 127 I C 1.351 177.483 176.117 0.024 0.000 1.106 127 I CA 0.787 62.089 61.300 0.002 0.000 1.411 127 I CB -0.375 37.614 38.000 -0.017 0.000 1.082 127 I HN 0.155 nan 8.210 nan 0.000 0.420 128 G N 0.658 109.463 108.800 0.009 0.000 2.757 128 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.638 128 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.638 128 G C -2.784 172.124 174.900 0.012 0.000 1.344 128 G CA -1.188 43.922 45.100 0.017 0.000 0.855 128 G HN 0.024 nan 8.290 nan 0.000 0.537 129 P HA 0.429 nan 4.420 nan 0.000 0.266 129 P C 0.002 177.324 177.300 0.037 0.000 1.195 129 P CA 0.166 63.276 63.100 0.018 0.000 0.768 129 P CB 0.393 32.106 31.700 0.022 0.000 0.838 130 I N 2.495 123.080 120.570 0.025 0.000 2.509 130 I HA 0.458 4.627 4.170 -0.000 0.000 0.293 130 I C 0.116 176.271 176.117 0.062 0.000 1.020 130 I CA -0.925 60.403 61.300 0.048 0.000 1.088 130 I CB 2.079 40.053 38.000 -0.044 0.000 1.267 130 I HN 0.128 nan 8.210 nan 0.000 0.430 131 K N 7.273 127.746 120.400 0.122 0.000 2.463 131 K HA 0.552 4.872 4.320 -0.000 0.000 0.255 131 K C -1.330 175.373 176.600 0.171 0.000 0.942 131 K CA -0.277 56.078 56.287 0.113 0.000 0.814 131 K CB 1.126 33.681 32.500 0.093 0.000 1.122 131 K HN 0.531 nan 8.250 nan 0.000 0.425 132 I N 5.594 126.249 120.570 0.141 0.000 2.416 132 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 132 I C 1.115 177.313 176.117 0.134 0.000 1.051 132 I CA -0.454 60.951 61.300 0.176 0.000 1.375 132 I CB 0.987 39.063 38.000 0.128 0.000 1.407 132 I HN 0.553 nan 8.210 nan 0.000 0.516 133 R N 4.265 124.853 120.500 0.147 0.000 2.250 133 R HA 0.268 4.607 4.340 -0.000 0.000 0.194 133 R C 0.202 176.533 176.300 0.052 0.000 0.927 133 R CA 0.309 56.463 56.100 0.090 0.000 1.052 133 R CB 0.314 30.663 30.300 0.083 0.000 1.055 133 R HN 0.532 nan 8.270 nan 0.000 0.537 134 K N 0.350 120.790 120.400 0.067 0.000 2.557 134 K HA 0.316 4.635 4.320 -0.000 0.000 0.261 134 K C -1.755 174.880 176.600 0.059 0.000 0.932 134 K CA -0.386 55.888 56.287 -0.020 0.000 0.829 134 K CB 2.351 34.711 32.500 -0.234 0.000 1.358 134 K HN -0.216 nan 8.250 nan 0.000 0.430 135 V N 3.900 123.850 119.914 0.059 0.000 2.483 135 V HA 0.541 4.661 4.120 -0.000 0.000 0.297 135 V C -0.732 175.432 176.094 0.117 0.000 1.027 135 V CA -0.770 61.607 62.300 0.127 0.000 0.855 135 V CB 1.622 33.510 31.823 0.107 0.000 0.995 135 V HN 0.747 nan 8.190 nan 0.000 0.424 136 R N 4.061 124.667 120.500 0.175 0.000 2.532 136 R HA 0.543 4.883 4.340 -0.000 0.000 0.297 136 R C -1.997 174.455 176.300 0.254 0.000 0.984 136 R CA -0.573 55.630 56.100 0.171 0.000 0.884 136 R CB 1.598 31.974 30.300 0.128 0.000 1.182 136 R HN 0.568 nan 8.270 nan 0.000 0.442 137 F N 4.450 124.444 119.950 0.074 0.000 2.411 137 F HA 0.469 4.996 4.527 -0.000 0.000 0.352 137 F C -0.574 175.253 175.800 0.046 0.000 1.123 137 F CA -0.988 57.056 58.000 0.073 0.000 1.044 137 F CB 1.076 40.121 39.000 0.075 0.000 1.135 137 F HN 0.429 nan 8.300 nan 0.000 0.461 138 R N 6.231 126.445 120.500 -0.476 0.000 2.369 138 R HA 0.159 4.499 4.340 -0.000 0.000 0.310 138 R C 1.294 177.054 176.300 -0.899 0.000 1.141 138 R CA -0.397 55.405 56.100 -0.496 0.000 1.116 138 R CB 0.976 31.134 30.300 -0.238 0.000 1.135 138 R HN 0.778 nan 8.270 nan 0.000 0.529 139 K N 1.299 121.059 120.400 -1.067 0.000 2.063 139 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 139 K C 1.733 178.120 176.600 -0.355 0.000 1.048 139 K CA 2.077 57.842 56.287 -0.871 0.000 0.928 139 K CB 0.130 32.404 32.500 -0.376 0.000 0.713 139 K HN 0.496 nan 8.250 nan 0.000 0.442 140 S N 0.196 115.748 115.700 -0.246 0.000 2.469 140 S HA -0.091 4.379 4.470 -0.000 0.000 0.238 140 S C 1.351 175.878 174.600 -0.121 0.000 0.998 140 S CA 0.965 59.084 58.200 -0.136 0.000 0.957 140 S CB -0.042 63.098 63.200 -0.099 0.000 0.764 140 S HN 0.318 nan 8.310 nan 0.000 0.514 141 K N 0.251 120.550 120.400 -0.169 0.000 2.373 141 K HA 0.328 4.647 4.320 -0.000 0.000 0.200 141 K C 0.875 177.406 176.600 -0.115 0.000 1.054 141 K CA 0.277 56.484 56.287 -0.133 0.000 1.065 141 K CB 0.469 32.874 32.500 -0.158 0.000 0.886 141 K HN 0.408 nan 8.250 nan 0.000 0.546 142 G N 2.523 111.247 108.800 -0.127 0.000 2.314 142 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.292 142 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.292 142 G C -0.319 174.636 174.900 0.092 0.000 1.059 142 G CA 0.149 45.270 45.100 0.036 0.000 0.982 142 G HN 0.153 nan 8.290 nan 0.000 0.505 143 L N -0.648 120.580 121.223 0.008 0.000 2.385 143 L HA 0.724 5.064 4.340 -0.000 0.000 0.273 143 L C -0.196 176.810 176.870 0.227 0.000 0.990 143 L CA -1.279 53.594 54.840 0.055 0.000 0.821 143 L CB 1.996 43.960 42.059 -0.158 0.000 1.279 143 L HN 0.145 nan 8.230 nan 0.000 0.412 144 L N 3.128 124.532 121.223 0.301 0.000 2.305 144 L HA 0.456 4.796 4.340 -0.000 0.000 0.284 144 L C -0.535 176.450 176.870 0.193 0.000 1.013 144 L CA 0.123 55.164 54.840 0.335 0.000 0.819 144 L CB 1.497 43.758 42.059 0.336 0.000 1.227 144 L HN 0.508 nan 8.230 nan 0.000 0.417 145 E N 6.101 126.426 120.200 0.208 0.000 2.175 145 E HA 0.481 4.831 4.350 -0.000 0.000 0.278 145 E C -1.019 175.732 176.600 0.253 0.000 0.969 145 E CA -0.378 56.138 56.400 0.192 0.000 0.796 145 E CB 2.148 32.024 29.700 0.293 0.000 1.104 145 E HN 0.531 nan 8.360 nan 0.000 0.395 146 I N 3.619 124.302 120.570 0.188 0.000 2.420 146 I HA 0.190 4.359 4.170 -0.000 0.000 0.282 146 I C -0.299 175.988 176.117 0.284 0.000 1.019 146 I CA -0.527 60.921 61.300 0.247 0.000 1.130 146 I CB 0.770 38.867 38.000 0.163 0.000 1.262 146 I HN 0.405 nan 8.210 nan 0.000 0.454 147 H N 7.052 126.209 119.070 0.146 0.000 2.527 147 H HA 0.495 5.051 4.556 -0.000 0.000 0.321 147 H C -0.812 174.606 175.328 0.151 0.000 1.087 147 H CA -0.407 55.687 56.048 0.075 0.000 1.337 147 H CB 1.413 31.200 29.762 0.042 0.000 1.440 147 H HN 0.484 nan 8.280 nan 0.000 0.490 148 F N -0.083 119.947 119.950 0.133 0.000 2.675 148 F HA 0.597 5.124 4.527 -0.000 0.000 0.324 148 F C -0.887 174.960 175.800 0.078 0.000 1.106 148 F CA -1.256 56.798 58.000 0.090 0.000 0.970 148 F CB 1.950 40.986 39.000 0.059 0.000 1.385 148 F HN 0.409 nan 8.300 nan 0.000 0.489 149 E N 1.083 121.454 120.200 0.285 0.000 2.331 149 E HA 0.521 4.870 4.350 -0.000 0.000 0.275 149 E C -2.140 174.594 176.600 0.225 0.000 0.895 149 E CA -0.950 55.547 56.400 0.160 0.000 0.753 149 E CB 2.217 31.969 29.700 0.087 0.000 1.216 149 E HN 0.698 nan 8.360 nan 0.000 0.434 150 L N 4.173 125.503 121.223 0.178 0.000 2.290 150 L HA 0.237 4.577 4.340 -0.000 0.000 0.284 150 L C 0.378 177.305 176.870 0.096 0.000 1.078 150 L CA 0.263 55.191 54.840 0.147 0.000 0.815 150 L CB 0.929 43.068 42.059 0.134 0.000 1.162 150 L HN 0.653 nan 8.230 nan 0.000 0.435 151 L N 3.646 124.917 121.223 0.080 0.000 2.888 151 L HA 0.163 4.503 4.340 -0.000 0.000 0.237 151 L C 0.852 177.751 176.870 0.047 0.000 1.288 151 L CA -0.298 54.578 54.840 0.059 0.000 1.110 151 L CB -0.742 41.348 42.059 0.052 0.000 1.441 151 L HN 0.654 nan 8.230 nan 0.000 0.474 152 E N 0.000 120.230 120.200 0.050 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.426 56.400 0.043 0.000 0.976 152 E CB 0.000 29.729 29.700 0.049 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440