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 1v4p_1_B 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 L 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 0.000 176.189 176.300 -0.186 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 Y N 1.418 121.722 120.300 0.006 0.000 2.335 2 Y HA 0.536 5.124 4.550 0.064 0.000 0.323 2 Y C 1.025 176.930 175.900 0.007 0.000 1.224 2 Y CA 0.127 58.232 58.100 0.008 0.000 1.241 2 Y CB 1.290 39.760 38.460 0.016 0.000 1.235 2 Y HN 0.684 nan 8.280 nan 0.000 0.492 3 S N 1.365 117.156 115.700 0.153 0.000 2.576 3 S HA -0.020 4.488 4.470 0.063 0.000 0.272 3 S C 1.043 175.697 174.600 0.091 0.000 1.352 3 S CA -0.600 57.651 58.200 0.085 0.000 1.021 3 S CB 0.516 63.748 63.200 0.054 0.000 0.887 3 S HN 0.710 nan 8.310 nan 0.000 0.542 4 I N 1.233 121.837 120.570 0.057 0.000 2.286 4 I HA -0.122 4.086 4.170 0.063 0.000 0.248 4 I C 2.299 178.443 176.117 0.045 0.000 1.115 4 I CA 1.605 62.935 61.300 0.050 0.000 1.392 4 I CB -0.740 37.279 38.000 0.032 0.000 1.065 4 I HN 0.871 nan 8.210 nan 0.000 0.418 5 E N -0.389 119.828 120.200 0.028 0.000 2.106 5 E HA -0.155 4.233 4.350 0.063 0.000 0.192 5 E C 2.299 178.926 176.600 0.045 0.000 0.984 5 E CA 1.432 57.840 56.400 0.013 0.000 0.806 5 E CB -0.107 29.581 29.700 -0.020 0.000 0.750 5 E HN 0.399 nan 8.360 nan 0.000 0.458 6 V N 1.154 121.102 119.914 0.057 0.000 2.427 6 V HA -0.233 3.925 4.120 0.063 0.000 0.248 6 V C 2.221 178.358 176.094 0.072 0.000 1.051 6 V CA 1.615 63.954 62.300 0.066 0.000 1.048 6 V CB -0.384 31.503 31.823 0.106 0.000 0.666 6 V HN 0.175 nan 8.190 nan 0.000 0.456 7 R N -0.321 120.220 120.500 0.068 0.000 2.075 7 R HA -0.115 4.263 4.340 0.063 0.000 0.232 7 R C 2.410 178.756 176.300 0.077 0.000 1.126 7 R CA 1.905 58.033 56.100 0.047 0.000 0.963 7 R CB -0.702 29.633 30.300 0.058 0.000 0.858 7 R HN 0.482 nan 8.270 nan 0.000 0.435 8 T N -0.285 114.328 114.554 0.098 0.000 2.746 8 T HA -0.192 4.196 4.350 0.063 0.000 0.267 8 T C 1.611 176.407 174.700 0.160 0.000 1.039 8 T CA 1.795 63.984 62.100 0.149 0.000 1.142 8 T CB -0.380 68.532 68.868 0.073 0.000 0.866 8 T HN 0.435 nan 8.240 nan 0.000 0.444 9 H N 1.241 120.339 119.070 0.046 0.000 2.353 9 H HA 0.018 4.612 4.556 0.064 0.000 0.300 9 H C 2.294 177.683 175.328 0.102 0.000 1.090 9 H CA 1.724 57.789 56.048 0.029 0.000 1.327 9 H CB -0.351 29.377 29.762 -0.058 0.000 1.383 9 H HN 0.166 nan 8.280 nan 0.000 0.508 10 S N 0.059 115.781 115.700 0.037 0.000 2.382 10 S HA -0.147 4.361 4.470 0.063 0.000 0.228 10 S C 2.354 176.975 174.600 0.036 0.000 1.027 10 S CA 0.835 59.109 58.200 0.124 0.000 0.991 10 S CB -0.549 62.706 63.200 0.092 0.000 0.823 10 S HN 0.687 nan 8.310 nan 0.000 0.469 11 A N 1.279 124.098 122.820 -0.001 0.000 2.019 11 A HA 0.012 4.370 4.320 0.063 0.000 0.219 11 A C 2.028 179.477 177.584 -0.225 0.000 1.164 11 A CA 0.913 52.900 52.037 -0.083 0.000 0.644 11 A CB -0.652 18.340 19.000 -0.012 0.000 0.805 11 A HN 0.463 nan 8.150 nan 0.000 0.449 12 L N -1.208 119.918 121.223 -0.162 0.000 2.042 12 L HA -0.223 4.155 4.340 0.063 0.000 0.210 12 L C 2.617 179.322 176.870 -0.275 0.000 1.076 12 L CA 1.408 56.115 54.840 -0.222 0.000 0.749 12 L CB -0.710 41.167 42.059 -0.302 0.000 0.893 12 L HN 0.497 nan 8.230 nan 0.000 0.432 13 H N -1.154 117.850 119.070 -0.110 0.000 2.389 13 H HA -0.086 4.509 4.556 0.065 0.000 0.299 13 H C 2.394 177.758 175.328 0.061 0.000 1.081 13 H CA 1.527 57.556 56.048 -0.032 0.000 1.345 13 H CB -0.037 29.710 29.762 -0.025 0.000 1.393 13 H HN 0.186 nan 8.280 nan 0.000 0.520 14 V N 0.582 120.584 119.914 0.146 0.000 2.358 14 V HA -0.172 3.986 4.120 0.063 0.000 0.246 14 V C 2.767 179.004 176.094 0.239 0.000 1.047 14 V CA 1.070 63.518 62.300 0.247 0.000 1.035 14 V CB -0.514 31.319 31.823 0.015 0.000 0.658 14 V HN 0.158 nan 8.190 nan 0.000 0.452 15 V N 0.243 120.101 119.914 -0.094 0.000 2.343 15 V HA -0.252 3.906 4.120 0.063 0.000 0.247 15 V C 2.491 178.500 176.094 -0.142 0.000 1.051 15 V CA 2.218 64.398 62.300 -0.200 0.000 1.036 15 V CB -0.696 30.800 31.823 -0.545 0.000 0.654 15 V HN 0.533 nan 8.190 nan 0.000 0.451 16 K N 1.424 121.746 120.400 -0.130 0.000 2.032 16 K HA -0.114 4.244 4.320 0.063 0.000 0.209 16 K C 2.062 178.499 176.600 -0.271 0.000 1.048 16 K CA 1.976 58.172 56.287 -0.152 0.000 0.927 16 K CB -1.211 31.226 32.500 -0.105 0.000 0.712 16 K HN 0.372 nan 8.250 nan 0.000 0.441 17 G N -0.140 108.449 108.800 -0.351 0.000 2.440 17 G HA2 -0.242 3.756 3.960 0.063 0.000 0.218 17 G HA3 -0.242 3.756 3.960 0.063 0.000 0.218 17 G C 1.643 175.824 174.900 -1.197 0.000 1.154 17 G CA 1.103 45.575 45.100 -1.046 0.000 0.767 17 G HN 0.472 nan 8.290 nan 0.000 0.552 18 A N 0.047 122.498 122.820 -0.615 0.000 1.930 18 A HA 0.118 4.476 4.320 0.063 0.000 0.217 18 A C 2.592 179.987 177.584 -0.315 0.000 1.175 18 A CA 1.673 53.499 52.037 -0.352 0.000 0.627 18 A CB -0.563 18.465 19.000 0.046 0.000 0.815 18 A HN 0.246 nan 8.150 nan 0.000 0.443 19 V N -0.321 119.425 119.914 -0.279 0.000 2.343 19 V HA -0.233 3.925 4.120 0.063 0.000 0.247 19 V C 2.562 178.478 176.094 -0.298 0.000 1.051 19 V CA 2.080 64.225 62.300 -0.257 0.000 1.036 19 V CB -0.627 31.061 31.823 -0.226 0.000 0.654 19 V HN 0.385 nan 8.190 nan 0.000 0.451 20 V N -0.589 119.122 119.914 -0.338 0.000 2.453 20 V HA -0.164 3.994 4.120 0.063 0.000 0.247 20 V C 2.560 178.479 176.094 -0.292 0.000 1.048 20 V CA 1.451 63.567 62.300 -0.307 0.000 1.049 20 V CB -0.654 30.975 31.823 -0.322 0.000 0.672 20 V HN 0.452 nan 8.190 nan 0.000 0.457 21 K N 0.123 120.297 120.400 -0.378 0.000 2.057 21 K HA -0.083 4.275 4.320 0.063 0.000 0.207 21 K C 2.093 178.586 176.600 -0.177 0.000 1.049 21 K CA 1.204 57.317 56.287 -0.290 0.000 0.931 21 K CB -0.650 31.636 32.500 -0.357 0.000 0.714 21 K HN 0.417 nan 8.250 nan 0.000 0.440 22 V N 1.285 121.093 119.914 -0.176 0.000 2.346 22 V HA -0.111 4.048 4.120 0.063 0.000 0.244 22 V C 2.249 178.274 176.094 -0.115 0.000 1.037 22 V CA 1.243 63.471 62.300 -0.120 0.000 1.029 22 V CB -0.269 31.489 31.823 -0.109 0.000 0.663 22 V HN 0.155 nan 8.190 nan 0.000 0.454 23 L N -0.466 120.652 121.223 -0.173 0.000 2.477 23 L HA 0.463 4.841 4.340 0.063 0.000 0.220 23 L C 1.184 178.018 176.870 -0.060 0.000 1.106 23 L CA 0.694 55.437 54.840 -0.161 0.000 0.851 23 L CB -0.446 41.332 42.059 -0.468 0.000 0.994 23 L HN 0.545 nan 8.230 nan 0.000 0.462 24 G N 0.341 109.084 108.800 -0.094 0.000 2.685 24 G HA2 -0.284 3.714 3.960 0.063 0.000 0.387 24 G HA3 -0.284 3.714 3.960 0.063 0.000 0.387 24 G C 0.629 175.499 174.900 -0.051 0.000 1.324 24 G CA -0.083 44.985 45.100 -0.053 0.000 0.878 24 G HN 0.214 nan 8.290 nan 0.000 0.527 25 S N -0.885 114.795 115.700 -0.033 0.000 2.469 25 S HA -0.062 4.446 4.470 0.063 0.000 0.238 25 S C 1.590 176.206 174.600 0.028 0.000 0.998 25 S CA 1.949 60.123 58.200 -0.043 0.000 0.957 25 S CB -0.206 62.974 63.200 -0.033 0.000 0.764 25 S HN 0.744 nan 8.310 nan 0.000 0.514 26 E N 1.354 121.624 120.200 0.117 0.000 2.338 26 E HA 0.053 4.441 4.350 0.063 0.000 0.197 26 E C 1.453 178.259 176.600 0.343 0.000 1.007 26 E CA 0.854 57.393 56.400 0.231 0.000 0.849 26 E CB -0.165 29.696 29.700 0.267 0.000 0.774 26 E HN 0.755 nan 8.360 nan 0.000 0.506 27 A N 1.369 124.296 122.820 0.179 0.000 2.535 27 A HA 0.056 4.415 4.320 0.063 0.000 0.273 27 A C 1.538 179.100 177.584 -0.036 0.000 1.267 27 A CA -0.405 51.669 52.037 0.062 0.000 0.940 27 A CB -0.129 18.665 19.000 -0.345 0.000 1.101 27 A HN 0.132 nan 8.150 nan 0.000 0.521 28 K N -1.187 119.153 120.400 -0.100 0.000 2.365 28 K HA -0.067 4.291 4.320 0.063 0.000 0.199 28 K C -0.371 176.025 176.600 -0.341 0.000 1.045 28 K CA 0.168 56.278 56.287 -0.296 0.000 0.962 28 K CB -0.135 32.083 32.500 -0.471 0.000 0.759 28 K HN 0.502 nan 8.250 nan 0.000 0.469 29 W N 2.601 123.947 121.300 0.078 0.000 2.342 29 W HA 0.230 4.926 4.660 0.060 0.000 0.310 29 W C -0.445 176.157 176.519 0.139 0.000 1.128 29 W CA -0.789 56.621 57.345 0.108 0.000 1.322 29 W CB 1.243 30.776 29.460 0.120 0.000 1.251 29 W HN -0.198 nan 8.180 nan 0.000 0.439 30 T N 3.655 118.428 114.554 0.364 0.000 2.832 30 T HA -0.046 4.342 4.350 0.063 0.000 0.296 30 T C 0.292 175.233 174.700 0.402 0.000 0.968 30 T CA -0.005 62.276 62.100 0.302 0.000 1.107 30 T CB 0.827 69.816 68.868 0.202 0.000 0.916 30 T HN 0.420 nan 8.240 nan 0.000 0.517 31 Y N 3.164 123.620 120.300 0.260 0.000 2.266 31 Y HA 0.228 4.820 4.550 0.070 0.000 0.294 31 Y C 1.146 177.214 175.900 0.280 0.000 1.127 31 Y CA 0.786 59.081 58.100 0.324 0.000 1.140 31 Y CB 0.432 39.049 38.460 0.262 0.000 1.071 31 Y HN 0.729 nan 8.280 nan 0.000 0.525 32 S N -1.165 114.684 115.700 0.248 0.000 2.611 32 S HA 0.618 5.126 4.470 0.063 0.000 0.268 32 S C -0.721 173.948 174.600 0.116 0.000 1.156 32 S CA -0.243 58.003 58.200 0.077 0.000 0.817 32 S CB 1.766 64.964 63.200 -0.003 0.000 1.122 32 S HN 0.451 nan 8.310 nan 0.000 0.466 33 T N -1.144 113.465 114.554 0.091 0.000 2.883 33 T HA 0.764 5.152 4.350 0.063 0.000 0.301 33 T C -1.737 173.065 174.700 0.169 0.000 1.158 33 T CA -0.644 61.521 62.100 0.109 0.000 1.007 33 T CB 1.674 70.590 68.868 0.080 0.000 1.186 33 T HN 1.384 nan 8.240 nan 0.000 0.499 34 Y N 0.550 120.843 120.300 -0.011 0.000 2.480 34 Y HA 0.627 5.215 4.550 0.063 0.000 0.329 34 Y C -2.051 173.821 175.900 -0.047 0.000 1.127 34 Y CA -0.908 57.177 58.100 -0.024 0.000 1.037 34 Y CB 1.795 40.232 38.460 -0.038 0.000 1.320 34 Y HN 0.831 nan 8.280 nan 0.000 0.446 35 V N 5.086 124.459 119.914 -0.902 0.000 2.841 35 V HA 0.649 4.807 4.120 0.063 0.000 0.310 35 V C -1.303 174.346 176.094 -0.741 0.000 1.090 35 V CA -0.937 60.998 62.300 -0.609 0.000 0.930 35 V CB 2.144 33.818 31.823 -0.249 0.000 1.014 35 V HN 0.581 nan 8.190 nan 0.000 0.425 36 K N 2.291 122.455 120.400 -0.395 0.000 2.656 36 K HA 0.657 5.015 4.320 0.063 0.000 0.253 36 K C 0.139 176.675 176.600 -0.106 0.000 1.002 36 K CA 0.714 56.873 56.287 -0.214 0.000 0.880 36 K CB 1.268 33.723 32.500 -0.075 0.000 1.232 36 K HN 1.234 nan 8.250 nan 0.000 0.456 37 G N 3.576 112.332 108.800 -0.073 0.000 2.556 37 G HA2 -0.379 3.619 3.960 0.063 0.000 0.283 37 G HA3 -0.379 3.619 3.960 0.063 0.000 0.283 37 G C 0.149 175.027 174.900 -0.037 0.000 1.177 37 G CA 0.429 45.506 45.100 -0.038 0.000 0.978 37 G HN 0.857 nan 8.290 nan 0.000 0.554 38 N N 1.508 120.194 118.700 -0.023 0.000 2.276 38 N HA 0.114 4.892 4.740 0.063 0.000 0.212 38 N C 0.089 175.572 175.510 -0.045 0.000 1.127 38 N CA 0.564 53.609 53.050 -0.009 0.000 0.834 38 N CB 0.223 38.718 38.487 0.014 0.000 1.014 38 N HN 0.768 nan 8.380 nan 0.000 0.491 39 K N 0.055 120.392 120.400 -0.105 0.000 2.270 39 K HA 0.649 5.007 4.320 0.063 0.000 0.255 39 K C -0.315 176.068 176.600 -0.361 0.000 0.936 39 K CA -0.895 55.275 56.287 -0.195 0.000 0.809 39 K CB 2.372 34.815 32.500 -0.096 0.000 1.131 39 K HN 0.112 nan 8.250 nan 0.000 0.427 40 G N 0.634 108.961 108.800 -0.788 0.000 2.605 40 G HA2 0.633 4.631 3.960 0.063 0.000 0.296 40 G HA3 0.633 4.631 3.960 0.063 0.000 0.296 40 G C -1.386 172.964 174.900 -0.918 0.000 1.304 40 G CA -0.595 43.929 45.100 -0.959 0.000 0.941 40 G HN 0.285 nan 8.290 nan 0.000 0.475 41 V N 0.724 120.400 119.914 -0.397 0.000 2.623 41 V HA 0.563 4.721 4.120 0.063 0.000 0.304 41 V C -1.023 175.069 176.094 -0.004 0.000 1.054 41 V CA -0.714 61.436 62.300 -0.250 0.000 0.882 41 V CB 1.577 33.259 31.823 -0.235 0.000 1.002 41 V HN 0.767 nan 8.190 nan 0.000 0.424 42 L N 6.427 127.696 121.223 0.078 0.000 2.333 42 L HA 0.734 5.112 4.340 0.063 0.000 0.280 42 L C -0.881 176.032 176.870 0.071 0.000 1.004 42 L CA 0.060 54.968 54.840 0.113 0.000 0.820 42 L CB 1.337 43.480 42.059 0.141 0.000 1.247 42 L HN 0.585 nan 8.230 nan 0.000 0.416 43 I N 6.361 126.999 120.570 0.114 0.000 2.389 43 I HA 0.558 4.766 4.170 0.063 0.000 0.288 43 I C -0.445 175.801 176.117 0.215 0.000 0.999 43 I CA -0.929 60.464 61.300 0.154 0.000 1.129 43 I CB 1.865 39.986 38.000 0.202 0.000 1.288 43 I HN 0.530 nan 8.210 nan 0.000 0.444 44 V N 2.599 122.624 119.914 0.185 0.000 3.046 44 V HA 0.556 4.714 4.120 0.063 0.000 0.316 44 V C -0.362 175.883 176.094 0.252 0.000 1.104 44 V CA -1.081 61.350 62.300 0.220 0.000 1.006 44 V CB 1.908 33.804 31.823 0.121 0.000 1.058 44 V HN 0.763 nan 8.190 nan 0.000 0.440 45 K N 1.554 122.138 120.400 0.306 0.000 2.276 45 K HA 0.527 4.885 4.320 0.063 0.000 0.283 45 K C -1.637 175.206 176.600 0.405 0.000 1.044 45 K CA -0.197 56.267 56.287 0.297 0.000 0.944 45 K CB 0.635 33.313 32.500 0.297 0.000 1.012 45 K HN 0.702 nan 8.250 nan 0.000 0.472 46 F N 2.190 122.244 119.950 0.174 0.000 2.741 46 F HA 0.174 4.734 4.527 0.054 0.000 0.313 46 F C -0.963 174.953 175.800 0.194 0.000 1.153 46 F CA -1.068 57.011 58.000 0.131 0.000 0.931 46 F CB 1.592 40.634 39.000 0.070 0.000 1.335 46 F HN 0.694 nan 8.300 nan 0.000 0.460 47 D N 0.554 120.540 120.400 -0.689 0.000 2.513 47 D HA 0.202 4.880 4.640 0.063 0.000 0.222 47 D C -0.275 175.557 176.300 -0.780 0.000 1.210 47 D CA -0.005 53.748 54.000 -0.412 0.000 0.825 47 D CB 0.243 40.849 40.800 -0.324 0.000 1.037 47 D HN 0.651 nan 8.370 nan 0.000 0.506 48 R N -1.489 118.091 120.500 -1.533 0.000 2.712 48 R HA 0.374 4.752 4.340 0.063 0.000 0.272 48 R C -1.353 174.222 176.300 -1.208 0.000 1.032 48 R CA -1.089 54.191 56.100 -1.366 0.000 0.874 48 R CB 1.054 30.979 30.300 -0.625 0.000 1.256 48 R HN -0.130 nan 8.270 nan 0.000 0.468 49 K N 2.214 122.232 120.400 -0.636 0.000 2.310 49 K HA 0.269 4.627 4.320 0.063 0.000 0.290 49 K C -2.075 174.509 176.600 -0.026 0.000 1.077 49 K CA -1.510 54.695 56.287 -0.137 0.000 0.922 49 K CB 0.608 33.160 32.500 0.088 0.000 1.057 49 K HN 0.345 nan 8.250 nan 0.000 0.479 50 P HA -0.062 nan 4.420 nan 0.000 0.268 50 P C -0.753 176.568 177.300 0.035 0.000 1.208 50 P CA -0.192 62.938 63.100 0.050 0.000 0.777 50 P CB 0.784 32.497 31.700 0.022 0.000 0.875 51 S N 0.353 116.068 115.700 0.026 0.000 2.632 51 S HA 0.152 4.660 4.470 0.063 0.000 0.267 51 S C 0.786 175.400 174.600 0.022 0.000 1.276 51 S CA -0.456 57.757 58.200 0.022 0.000 0.998 51 S CB 0.554 63.764 63.200 0.016 0.000 0.953 51 S HN 0.354 nan 8.310 nan 0.000 0.547 52 D N 0.522 120.935 120.400 0.023 0.000 2.178 52 D HA -0.119 4.559 4.640 0.063 0.000 0.201 52 D C 1.662 177.972 176.300 0.017 0.000 0.980 52 D CA 1.292 55.306 54.000 0.023 0.000 0.842 52 D CB -0.180 40.633 40.800 0.023 0.000 0.948 52 D HN 0.853 nan 8.370 nan 0.000 0.472 53 E N 0.894 121.102 120.200 0.014 0.000 2.072 53 E HA -0.170 4.218 4.350 0.063 0.000 0.191 53 E C 1.704 178.308 176.600 0.005 0.000 0.985 53 E CA 0.823 57.229 56.400 0.010 0.000 0.801 53 E CB 0.196 29.901 29.700 0.008 0.000 0.750 53 E HN 0.289 nan 8.360 nan 0.000 0.452 54 E N 0.340 120.541 120.200 0.002 0.000 2.072 54 E HA -0.170 4.218 4.350 0.063 0.000 0.191 54 E C 2.225 178.816 176.600 -0.014 0.000 0.985 54 E CA 1.096 57.490 56.400 -0.011 0.000 0.801 54 E CB -0.070 29.622 29.700 -0.014 0.000 0.750 54 E HN 0.371 nan 8.360 nan 0.000 0.452 55 I N 0.868 121.438 120.570 -0.000 0.000 2.226 55 I HA -0.287 3.921 4.170 0.063 0.000 0.245 55 I C 2.754 178.878 176.117 0.012 0.000 1.100 55 I CA 1.074 62.379 61.300 0.008 0.000 1.374 55 I CB -0.252 37.764 38.000 0.027 0.000 1.057 55 I HN 0.042 nan 8.210 nan 0.000 0.413 56 R N 0.900 121.409 120.500 0.014 0.000 2.096 56 R HA -0.240 4.138 4.340 0.063 0.000 0.235 56 R C 2.211 178.518 176.300 0.012 0.000 1.127 56 R CA 1.774 57.883 56.100 0.016 0.000 0.968 56 R CB -0.079 30.230 30.300 0.016 0.000 0.861 56 R HN 0.198 nan 8.270 nan 0.000 0.440 57 E N 0.706 120.910 120.200 0.006 0.000 2.106 57 E HA -0.118 4.270 4.350 0.063 0.000 0.192 57 E C 1.817 178.420 176.600 0.006 0.000 0.984 57 E CA 1.290 57.694 56.400 0.006 0.000 0.806 57 E CB -0.154 29.545 29.700 -0.003 0.000 0.750 57 E HN 0.429 nan 8.360 nan 0.000 0.458 58 I N 0.544 121.108 120.570 -0.010 0.000 2.208 58 I HA -0.256 3.952 4.170 0.063 0.000 0.245 58 I C 2.545 178.666 176.117 0.008 0.000 1.097 58 I CA 1.596 62.885 61.300 -0.019 0.000 1.363 58 I CB -0.303 37.670 38.000 -0.045 0.000 1.051 58 I HN 0.262 nan 8.210 nan 0.000 0.413 59 E N 1.060 121.267 120.200 0.011 0.000 2.077 59 E HA -0.271 4.117 4.350 0.063 0.000 0.193 59 E C 2.400 179.014 176.600 0.023 0.000 0.989 59 E CA 1.086 57.496 56.400 0.017 0.000 0.800 59 E CB 0.014 29.729 29.700 0.026 0.000 0.746 59 E HN 0.278 nan 8.360 nan 0.000 0.452 60 R N 0.244 120.760 120.500 0.026 0.000 2.073 60 R HA -0.120 4.258 4.340 0.063 0.000 0.234 60 R C 2.514 178.841 176.300 0.045 0.000 1.134 60 R CA 1.314 57.430 56.100 0.028 0.000 0.952 60 R CB -0.200 30.114 30.300 0.025 0.000 0.850 60 R HN 0.247 nan 8.270 nan 0.000 0.433 61 L N 0.037 121.310 121.223 0.083 0.000 2.093 61 L HA -0.105 4.273 4.340 0.063 0.000 0.208 61 L C 2.694 179.686 176.870 0.204 0.000 1.085 61 L CA 1.125 56.072 54.840 0.177 0.000 0.755 61 L CB -0.586 41.625 42.059 0.254 0.000 0.904 61 L HN 0.323 nan 8.230 nan 0.000 0.435 62 A N 0.357 123.273 122.820 0.160 0.000 1.877 62 A HA -0.210 4.148 4.320 0.063 0.000 0.216 62 A C 2.069 179.644 177.584 -0.015 0.000 1.186 62 A CA 1.822 53.926 52.037 0.112 0.000 0.620 62 A CB -0.544 18.470 19.000 0.023 0.000 0.822 62 A HN 0.436 nan 8.150 nan 0.000 0.443 63 N N -0.588 118.103 118.700 -0.015 0.000 2.331 63 N HA -0.135 4.643 4.740 0.063 0.000 0.180 63 N C 1.746 177.215 175.510 -0.067 0.000 1.019 63 N CA 1.265 54.291 53.050 -0.040 0.000 0.881 63 N CB -0.226 38.251 38.487 -0.017 0.000 0.972 63 N HN 0.772 nan 8.380 nan 0.000 0.435 64 E N 1.214 121.377 120.200 -0.061 0.000 2.077 64 E HA -0.206 4.182 4.350 0.063 0.000 0.193 64 E C 1.743 178.230 176.600 -0.188 0.000 0.989 64 E CA 1.109 57.457 56.400 -0.088 0.000 0.800 64 E CB 0.129 29.802 29.700 -0.045 0.000 0.746 64 E HN -0.018 nan 8.360 nan 0.000 0.452 65 K N 0.319 120.531 120.400 -0.313 0.000 2.097 65 K HA -0.082 4.276 4.320 0.063 0.000 0.205 65 K C 1.859 178.253 176.600 -0.343 0.000 1.050 65 K CA 1.121 57.086 56.287 -0.537 0.000 0.938 65 K CB -0.401 31.477 32.500 -1.037 0.000 0.718 65 K HN 0.054 nan 8.250 nan 0.000 0.442 66 V N 1.261 121.039 119.914 -0.227 0.000 2.358 66 V HA -0.221 3.937 4.120 0.063 0.000 0.246 66 V C 2.058 178.076 176.094 -0.126 0.000 1.047 66 V CA 1.977 64.184 62.300 -0.155 0.000 1.035 66 V CB -0.382 31.381 31.823 -0.101 0.000 0.658 66 V HN 0.348 nan 8.190 nan 0.000 0.452 67 K N -0.232 120.101 120.400 -0.112 0.000 2.211 67 K HA -0.172 4.186 4.320 0.063 0.000 0.203 67 K C 2.003 178.546 176.600 -0.094 0.000 1.050 67 K CA 1.290 57.527 56.287 -0.085 0.000 0.945 67 K CB -0.156 32.304 32.500 -0.067 0.000 0.732 67 K HN 0.553 nan 8.250 nan 0.000 0.451 68 E N 0.787 120.908 120.200 -0.132 0.000 2.268 68 E HA -0.144 4.244 4.350 0.063 0.000 0.195 68 E C 0.070 176.600 176.600 -0.117 0.000 0.995 68 E CA 0.053 56.375 56.400 -0.130 0.000 0.836 68 E CB -0.121 29.471 29.700 -0.180 0.000 0.763 68 E HN 0.198 nan 8.360 nan 0.000 0.491 69 N N 0.011 118.637 118.700 -0.123 0.000 2.714 69 N HA -0.206 4.572 4.740 0.063 0.000 0.253 69 N C -1.176 174.269 175.510 -0.108 0.000 1.024 69 N CA 0.627 53.616 53.050 -0.102 0.000 0.726 69 N CB -1.052 37.394 38.487 -0.069 0.000 0.908 69 N HN 0.242 nan 8.380 nan 0.000 0.542 70 A N 0.814 123.547 122.820 -0.146 0.000 2.371 70 A HA 0.566 4.924 4.320 0.063 0.000 0.257 70 A C -1.957 175.553 177.584 -0.123 0.000 1.089 70 A CA -0.877 51.078 52.037 -0.137 0.000 0.794 70 A CB 0.454 19.344 19.000 -0.184 0.000 1.029 70 A HN 0.363 nan 8.150 nan 0.000 0.488 71 P HA 0.237 nan 4.420 nan 0.000 0.275 71 P C -0.826 176.401 177.300 -0.123 0.000 1.228 71 P CA 0.172 63.213 63.100 -0.099 0.000 0.786 71 P CB 0.682 32.335 31.700 -0.078 0.000 0.927 72 I N 3.027 123.510 120.570 -0.146 0.000 2.310 72 I HA 0.204 4.412 4.170 0.063 0.000 0.287 72 I C 0.817 176.797 176.117 -0.228 0.000 1.073 72 I CA -0.561 60.620 61.300 -0.198 0.000 1.216 72 I CB 0.383 38.252 38.000 -0.218 0.000 1.415 72 I HN 0.109 nan 8.210 nan 0.000 0.480 73 K N 6.335 126.599 120.400 -0.226 0.000 2.218 73 K HA 0.524 4.882 4.320 0.063 0.000 0.276 73 K C -0.628 175.730 176.600 -0.403 0.000 1.022 73 K CA -0.479 55.622 56.287 -0.310 0.000 0.946 73 K CB 1.524 33.866 32.500 -0.264 0.000 1.000 73 K HN 0.375 nan 8.250 nan 0.000 0.468 74 I N 3.388 123.668 120.570 -0.484 0.000 2.436 74 I HA 0.261 4.469 4.170 0.063 0.000 0.289 74 I C -0.898 174.945 176.117 -0.457 0.000 1.010 74 I CA -0.807 60.273 61.300 -0.366 0.000 1.098 74 I CB 0.946 38.824 38.000 -0.204 0.000 1.266 74 I HN 0.534 nan 8.210 nan 0.000 0.434 75 Y N 3.337 123.622 120.300 -0.025 0.000 2.350 75 Y HA 0.395 4.982 4.550 0.063 0.000 0.338 75 Y C 0.397 176.321 175.900 0.041 0.000 0.961 75 Y CA -0.700 57.422 58.100 0.037 0.000 1.100 75 Y CB 1.884 40.418 38.460 0.123 0.000 1.179 75 Y HN 0.512 nan 8.280 nan 0.000 0.454 76 E N 4.828 125.132 120.200 0.172 0.000 2.134 76 E HA 0.682 5.070 4.350 0.063 0.000 0.278 76 E C -1.630 175.051 176.600 0.136 0.000 0.959 76 E CA -0.289 56.185 56.400 0.123 0.000 0.783 76 E CB 0.705 30.452 29.700 0.078 0.000 1.095 76 E HN 0.675 nan 8.360 nan 0.000 0.399 77 L N 4.507 125.806 121.223 0.127 0.000 2.479 77 L HA 0.507 4.885 4.340 0.063 0.000 0.255 77 L C -2.448 174.476 176.870 0.089 0.000 1.026 77 L CA -2.559 52.346 54.840 0.108 0.000 0.842 77 L CB 2.337 44.472 42.059 0.127 0.000 1.444 77 L HN 0.498 nan 8.230 nan 0.000 0.409 78 P HA 0.152 nan 4.420 nan 0.000 0.268 78 P C 0.045 177.393 177.300 0.079 0.000 1.205 78 P CA -0.230 62.909 63.100 0.065 0.000 0.771 78 P CB 0.813 32.541 31.700 0.048 0.000 0.858 79 R N 3.466 124.020 120.500 0.091 0.000 2.096 79 R HA -0.216 4.162 4.340 0.063 0.000 0.240 79 R C 1.884 178.252 176.300 0.114 0.000 1.139 79 R CA 1.888 58.061 56.100 0.120 0.000 0.952 79 R CB -0.270 30.112 30.300 0.137 0.000 0.854 79 R HN 0.560 nan 8.270 nan 0.000 0.436 80 E N -0.057 120.195 120.200 0.086 0.000 2.204 80 E HA -0.225 4.163 4.350 0.063 0.000 0.194 80 E C 1.536 178.164 176.600 0.046 0.000 0.989 80 E CA 1.294 57.737 56.400 0.072 0.000 0.824 80 E CB -0.115 29.617 29.700 0.053 0.000 0.756 80 E HN 0.378 nan 8.360 nan 0.000 0.477 81 E N 1.618 121.839 120.200 0.036 0.000 2.112 81 E HA 0.015 4.403 4.350 0.063 0.000 0.190 81 E C 2.025 178.617 176.600 -0.013 0.000 0.979 81 E CA 1.548 57.948 56.400 0.000 0.000 0.814 81 E CB -0.325 29.375 29.700 0.001 0.000 0.762 81 E HN 0.292 nan 8.360 nan 0.000 0.460 82 A N 0.827 123.679 122.820 0.054 0.000 1.933 82 A HA -0.216 4.142 4.320 0.063 0.000 0.218 82 A C 2.017 179.663 177.584 0.103 0.000 1.175 82 A CA 1.769 53.885 52.037 0.133 0.000 0.628 82 A CB -0.578 18.525 19.000 0.172 0.000 0.814 82 A HN 0.360 nan 8.150 nan 0.000 0.444 83 E N -0.138 120.108 120.200 0.077 0.000 2.106 83 E HA -0.172 4.216 4.350 0.063 0.000 0.192 83 E C 2.011 178.626 176.600 0.026 0.000 0.984 83 E CA 1.271 57.720 56.400 0.081 0.000 0.806 83 E CB -0.150 29.631 29.700 0.135 0.000 0.750 83 E HN 0.595 nan 8.360 nan 0.000 0.458 84 K N 0.228 120.618 120.400 -0.017 0.000 2.097 84 K HA -0.067 4.291 4.320 0.063 0.000 0.205 84 K C 2.100 178.614 176.600 -0.143 0.000 1.050 84 K CA 1.221 57.474 56.287 -0.058 0.000 0.938 84 K CB -0.034 32.430 32.500 -0.060 0.000 0.718 84 K HN 0.138 nan 8.250 nan 0.000 0.442 85 M N -0.884 118.557 119.600 -0.265 0.000 2.287 85 M HA -0.006 4.512 4.480 0.063 0.000 0.266 85 M C 1.090 176.992 176.300 -0.664 0.000 1.079 85 M CA 1.477 56.440 55.300 -0.562 0.000 1.146 85 M CB 0.169 32.221 32.600 -0.914 0.000 1.374 85 M HN 0.033 nan 8.290 nan 0.000 0.435 86 F N -0.414 119.482 119.950 -0.090 0.000 2.712 86 F HA 0.458 5.023 4.527 0.064 0.000 0.297 86 F C 1.474 177.234 175.800 -0.067 0.000 1.114 86 F CA 0.258 58.202 58.000 -0.093 0.000 1.305 86 F CB -0.333 38.593 39.000 -0.123 0.000 1.086 86 F HN 0.225 nan 8.300 nan 0.000 0.599 87 G N 1.511 110.375 108.800 0.106 0.000 2.782 87 G HA2 -0.298 3.700 3.960 0.063 0.000 0.228 87 G HA3 -0.298 3.700 3.960 0.063 0.000 0.228 87 G C 0.817 175.795 174.900 0.130 0.000 1.372 87 G CA 0.063 45.224 45.100 0.102 0.000 0.862 87 G HN 0.473 nan 8.290 nan 0.000 0.547 88 E N -0.721 119.604 120.200 0.208 0.000 2.265 88 E HA -0.084 4.304 4.350 0.063 0.000 0.196 88 E C 1.252 178.043 176.600 0.320 0.000 0.996 88 E CA 1.429 58.052 56.400 0.372 0.000 0.832 88 E CB -0.100 29.877 29.700 0.462 0.000 0.756 88 E HN 0.426 nan 8.360 nan 0.000 0.491 89 D N 1.417 121.862 120.400 0.075 0.000 2.351 89 D HA -0.146 4.532 4.640 0.063 0.000 0.216 89 D C 1.986 178.222 176.300 -0.107 0.000 0.968 89 D CA 1.302 55.210 54.000 -0.153 0.000 0.899 89 D CB -0.220 40.464 40.800 -0.193 0.000 0.907 89 D HN 0.582 nan 8.370 nan 0.000 0.514 90 M N -1.977 117.565 119.600 -0.096 0.000 2.562 90 M HA 0.022 4.540 4.480 0.063 0.000 0.257 90 M C 0.047 176.273 176.300 -0.123 0.000 1.099 90 M CA 0.592 55.773 55.300 -0.197 0.000 1.099 90 M CB -0.122 32.276 32.600 -0.337 0.000 1.427 90 M HN -0.230 nan 8.290 nan 0.000 0.489 91 Y N 2.300 122.699 120.300 0.165 0.000 2.403 91 Y HA 0.330 4.918 4.550 0.062 0.000 0.323 91 Y C 0.403 176.489 175.900 0.311 0.000 1.226 91 Y CA -1.445 56.790 58.100 0.224 0.000 1.235 91 Y CB 0.726 39.331 38.460 0.242 0.000 1.248 91 Y HN 0.261 nan 8.280 nan 0.000 0.489 92 D N 0.009 120.688 120.400 0.465 0.000 2.539 92 D HA 0.112 4.790 4.640 0.063 0.000 0.276 92 D C 0.368 176.884 176.300 0.359 0.000 1.206 92 D CA -0.486 53.762 54.000 0.413 0.000 1.081 92 D CB 0.449 41.436 40.800 0.312 0.000 1.142 92 D HN 0.529 nan 8.370 nan 0.000 0.595 93 L N -1.648 119.739 121.223 0.273 0.000 2.610 93 L HA 0.115 4.493 4.340 0.063 0.000 0.232 93 L C 0.095 176.735 176.870 -0.383 0.000 1.149 93 L CA 0.368 55.170 54.840 -0.063 0.000 0.872 93 L CB -0.450 41.556 42.059 -0.089 0.000 0.992 93 L HN 0.164 nan 8.230 nan 0.000 0.447 94 F N 0.307 120.232 119.950 -0.042 0.000 2.564 94 F HA 0.317 4.880 4.527 0.061 0.000 0.329 94 F C -1.869 173.909 175.800 -0.037 0.000 1.458 94 F CA -2.397 55.559 58.000 -0.073 0.000 1.117 94 F CB 0.043 38.977 39.000 -0.109 0.000 1.383 94 F HN -0.117 nan 8.300 nan 0.000 0.571 95 P HA 0.060 nan 4.420 nan 0.000 0.267 95 P C 0.162 177.463 177.300 0.002 0.000 1.200 95 P CA 0.105 63.179 63.100 -0.043 0.000 0.772 95 P CB 1.372 32.804 31.700 -0.447 0.000 0.855 96 V N 0.314 120.264 119.914 0.060 0.000 3.139 96 V HA 0.184 4.342 4.120 0.063 0.000 0.307 96 V C -2.194 173.912 176.094 0.020 0.000 1.095 96 V CA -1.624 60.711 62.300 0.059 0.000 1.160 96 V CB -1.498 30.379 31.823 0.089 0.000 1.003 96 V HN 0.431 nan 8.190 nan 0.000 0.489 97 P HA 0.056 nan 4.420 nan 0.000 0.264 97 P C 0.588 177.896 177.300 0.013 0.000 1.179 97 P CA 0.288 63.394 63.100 0.010 0.000 0.763 97 P CB 0.237 31.947 31.700 0.018 0.000 0.806 98 E N 1.442 121.642 120.200 -0.001 0.000 2.401 98 E HA -0.207 4.181 4.350 0.063 0.000 0.199 98 E C 0.919 177.535 176.600 0.026 0.000 1.023 98 E CA 1.121 57.527 56.400 0.010 0.000 0.859 98 E CB -0.198 29.501 29.700 -0.001 0.000 0.780 98 E HN 0.643 nan 8.360 nan 0.000 0.523 99 D N -0.393 120.022 120.400 0.024 0.000 2.348 99 D HA -0.084 4.594 4.640 0.063 0.000 0.216 99 D C 0.472 176.794 176.300 0.036 0.000 0.970 99 D CA 0.250 54.266 54.000 0.027 0.000 0.889 99 D CB 0.077 40.890 40.800 0.021 0.000 0.912 99 D HN -0.136 nan 8.370 nan 0.000 0.524 100 V N 1.660 121.602 119.914 0.046 0.000 2.405 100 V HA 0.159 4.317 4.120 0.063 0.000 0.264 100 V C 0.909 177.044 176.094 0.069 0.000 1.048 100 V CA -0.433 61.902 62.300 0.058 0.000 0.966 100 V CB 1.104 32.969 31.823 0.069 0.000 1.015 100 V HN 0.142 nan 8.190 nan 0.000 0.477 101 R N 3.938 124.475 120.500 0.062 0.000 2.312 101 R HA 0.394 4.772 4.340 0.063 0.000 0.205 101 R C 0.057 176.400 176.300 0.072 0.000 0.904 101 R CA 0.298 56.437 56.100 0.066 0.000 1.052 101 R CB 0.172 30.503 30.300 0.051 0.000 1.014 101 R HN 0.546 nan 8.270 nan 0.000 0.503 102 I N 1.635 122.249 120.570 0.073 0.000 2.406 102 I HA 0.348 4.556 4.170 0.063 0.000 0.290 102 I C -0.432 175.738 176.117 0.088 0.000 0.999 102 I CA -0.615 60.730 61.300 0.075 0.000 1.124 102 I CB 1.756 39.793 38.000 0.062 0.000 1.289 102 I HN -0.272 nan 8.210 nan 0.000 0.441 103 L N 5.928 127.209 121.223 0.096 0.000 2.370 103 L HA 0.549 4.927 4.340 0.063 0.000 0.266 103 L C -0.528 176.397 176.870 0.092 0.000 1.002 103 L CA -0.907 53.994 54.840 0.101 0.000 0.818 103 L CB 2.455 44.581 42.059 0.112 0.000 1.325 103 L HN 0.483 nan 8.230 nan 0.000 0.418 104 K N 1.788 122.236 120.400 0.080 0.000 2.274 104 K HA 0.601 4.959 4.320 0.063 0.000 0.262 104 K C -1.327 175.293 176.600 0.032 0.000 0.961 104 K CA -0.601 55.726 56.287 0.068 0.000 0.833 104 K CB 2.396 34.936 32.500 0.066 0.000 1.102 104 K HN 0.215 nan 8.250 nan 0.000 0.436 105 V N 3.750 123.671 119.914 0.012 0.000 2.409 105 V HA 0.251 4.409 4.120 0.063 0.000 0.291 105 V C -0.197 175.807 176.094 -0.150 0.000 1.020 105 V CA -1.003 61.225 62.300 -0.121 0.000 0.848 105 V CB 1.696 33.349 31.823 -0.283 0.000 0.990 105 V HN 0.446 nan 8.190 nan 0.000 0.430 106 V N 5.820 125.587 119.914 -0.245 0.000 2.465 106 V HA 0.502 4.660 4.120 0.063 0.000 0.279 106 V C -0.105 175.803 176.094 -0.310 0.000 1.045 106 V CA -0.331 61.750 62.300 -0.366 0.000 0.938 106 V CB 1.704 33.132 31.823 -0.658 0.000 0.986 106 V HN 0.618 nan 8.190 nan 0.000 0.467 107 V N 6.425 126.208 119.914 -0.218 0.000 2.577 107 V HA 0.518 4.676 4.120 0.063 0.000 0.303 107 V C -0.431 175.618 176.094 -0.076 0.000 1.042 107 V CA -0.393 61.844 62.300 -0.104 0.000 0.872 107 V CB 2.021 33.891 31.823 0.079 0.000 0.998 107 V HN 0.688 nan 8.190 nan 0.000 0.423 108 I N 3.937 124.493 120.570 -0.024 0.000 2.382 108 I HA 0.362 4.570 4.170 0.063 0.000 0.285 108 I C 0.201 176.370 176.117 0.087 0.000 1.007 108 I CA -0.695 60.608 61.300 0.006 0.000 1.142 108 I CB 1.550 39.574 38.000 0.040 0.000 1.289 108 I HN 0.557 nan 8.210 nan 0.000 0.453 109 E N 4.376 124.611 120.200 0.058 0.000 2.568 109 E HA -0.148 4.240 4.350 0.063 0.000 0.262 109 E C 0.283 176.964 176.600 0.135 0.000 0.961 109 E CA 0.639 57.089 56.400 0.084 0.000 0.945 109 E CB 0.207 29.938 29.700 0.053 0.000 0.924 109 E HN 0.603 nan 8.360 nan 0.000 0.467 110 D N 1.850 122.327 120.400 0.129 0.000 2.701 110 D HA -0.221 4.457 4.640 0.063 0.000 0.235 110 D C -0.245 176.225 176.300 0.284 0.000 1.155 110 D CA 1.249 55.337 54.000 0.147 0.000 0.649 110 D CB -0.800 40.076 40.800 0.127 0.000 1.050 110 D HN 0.702 nan 8.370 nan 0.000 0.425 111 W N -0.286 120.989 121.300 -0.043 0.000 5.450 111 W HA 0.165 4.863 4.660 0.064 0.000 0.164 111 W C -0.306 176.177 176.519 -0.061 0.000 1.291 111 W CA 0.234 57.547 57.345 -0.053 0.000 1.920 111 W CB 0.154 29.581 29.460 -0.055 0.000 0.571 111 W HN 0.117 nan 8.180 nan 0.000 1.104 112 N N 0.827 119.609 118.700 0.138 0.000 2.446 112 N HA 0.364 5.142 4.740 0.063 0.000 0.272 112 N C -2.248 173.250 175.510 -0.020 0.000 1.127 112 N CA -0.047 53.014 53.050 0.018 0.000 0.896 112 N CB 2.372 40.916 38.487 0.094 0.000 1.658 112 N HN -0.225 nan 8.380 nan 0.000 0.483 113 V N 3.259 123.124 119.914 -0.082 0.000 2.525 113 V HA 0.568 4.726 4.120 0.063 0.000 0.299 113 V C -0.534 175.466 176.094 -0.158 0.000 1.034 113 V CA -0.800 61.388 62.300 -0.187 0.000 0.863 113 V CB 1.575 33.262 31.823 -0.227 0.000 0.999 113 V HN 0.734 nan 8.190 nan 0.000 0.423 114 N N 3.037 121.639 118.700 -0.163 0.000 2.406 114 N HA 0.505 5.283 4.740 0.063 0.000 0.283 114 N C -0.684 174.799 175.510 -0.045 0.000 1.074 114 N CA -0.386 52.641 53.050 -0.038 0.000 0.916 114 N CB 2.431 41.020 38.487 0.170 0.000 1.639 114 N HN 0.776 nan 8.380 nan 0.000 0.485 115 A N 2.579 125.381 122.820 -0.031 0.000 2.444 115 A HA 0.406 4.764 4.320 0.063 0.000 0.273 115 A C -0.094 177.569 177.584 0.131 0.000 1.136 115 A CA -0.148 51.895 52.037 0.010 0.000 0.799 115 A CB -0.582 18.430 19.000 0.019 0.000 1.081 115 A HN 0.660 nan 8.150 nan 0.000 0.509 116 C N 3.474 122.858 119.300 0.139 0.000 2.811 116 C HA 0.542 5.040 4.460 0.063 0.000 0.352 116 C C 0.194 175.303 174.990 0.199 0.000 1.098 116 C CA -0.888 58.269 59.018 0.232 0.000 1.295 116 C CB 1.029 29.028 27.740 0.431 0.000 1.758 116 C HN 0.883 nan 8.230 nan 0.000 0.488 117 N N 2.714 121.501 118.700 0.145 0.000 2.236 117 N HA 0.099 4.877 4.740 0.063 0.000 0.196 117 N C 0.089 175.624 175.510 0.042 0.000 1.114 117 N CA 0.103 53.210 53.050 0.095 0.000 0.859 117 N CB 0.403 38.927 38.487 0.062 0.000 0.982 117 N HN 0.680 nan 8.380 nan 0.000 0.493 118 K N 0.874 121.264 120.400 -0.017 0.000 2.118 118 K HA 0.181 4.539 4.320 0.063 0.000 0.240 118 K C 0.348 176.769 176.600 -0.299 0.000 1.035 118 K CA -0.409 55.722 56.287 -0.260 0.000 0.899 118 K CB 0.871 32.962 32.500 -0.681 0.000 1.085 118 K HN -0.075 nan 8.250 nan 0.000 0.498 119 E N 1.445 121.446 120.200 -0.332 0.000 2.301 119 E HA 0.191 4.579 4.350 0.063 0.000 0.275 119 E C -0.632 175.753 176.600 -0.359 0.000 1.030 119 E CA -0.049 56.240 56.400 -0.186 0.000 0.852 119 E CB 1.011 30.678 29.700 -0.055 0.000 1.060 119 E HN 0.418 nan 8.360 nan 0.000 0.401 120 H N -1.296 117.798 119.070 0.041 0.000 2.907 120 H HA 0.329 4.923 4.556 0.063 0.000 0.361 120 H C -0.008 175.184 175.328 -0.226 0.000 1.194 120 H CA -0.756 55.287 56.048 -0.009 0.000 1.152 120 H CB 0.989 30.741 29.762 -0.016 0.000 1.867 120 H HN 0.405 nan 8.280 nan 0.000 0.561 121 T N -1.448 112.929 114.554 -0.294 0.000 2.788 121 T HA 0.127 4.515 4.350 0.063 0.000 0.287 121 T C 1.105 175.569 174.700 -0.392 0.000 1.007 121 T CA -0.709 60.863 62.100 -0.880 0.000 1.005 121 T CB 1.014 69.483 68.868 -0.665 0.000 1.012 121 T HN 0.402 nan 8.240 nan 0.000 0.530 122 K N 0.393 120.608 120.400 -0.307 0.000 2.167 122 K HA 0.142 4.500 4.320 0.063 0.000 0.203 122 K C 1.171 177.707 176.600 -0.106 0.000 1.052 122 K CA 0.901 57.134 56.287 -0.091 0.000 0.956 122 K CB -0.130 32.388 32.500 0.031 0.000 0.735 122 K HN 0.983 nan 8.250 nan 0.000 0.451 123 T N -4.311 110.172 114.554 -0.120 0.000 2.901 123 T HA 0.219 4.607 4.350 0.063 0.000 0.293 123 T C 1.022 175.648 174.700 -0.123 0.000 1.084 123 T CA -0.323 61.713 62.100 -0.107 0.000 1.008 123 T CB 1.443 70.268 68.868 -0.073 0.000 1.170 123 T HN 0.088 nan 8.240 nan 0.000 0.509 124 T N -1.716 112.760 114.554 -0.130 0.000 2.962 124 T HA 0.085 4.473 4.350 0.063 0.000 0.270 124 T C 2.243 176.878 174.700 -0.109 0.000 1.088 124 T CA 1.234 63.252 62.100 -0.136 0.000 1.127 124 T CB -1.020 67.732 68.868 -0.193 0.000 0.883 124 T HN 0.900 nan 8.240 nan 0.000 0.493 125 G N 1.430 110.174 108.800 -0.093 0.000 2.443 125 G HA2 -0.104 3.894 3.960 0.063 0.000 0.219 125 G HA3 -0.104 3.894 3.960 0.063 0.000 0.219 125 G C 1.413 176.289 174.900 -0.039 0.000 1.131 125 G CA 0.410 45.471 45.100 -0.065 0.000 0.775 125 G HN 0.646 nan 8.290 nan 0.000 0.547 126 E N -0.150 120.025 120.200 -0.041 0.000 2.418 126 E HA 0.050 4.438 4.350 0.063 0.000 0.197 126 E C 2.167 178.759 176.600 -0.014 0.000 1.026 126 E CA -0.047 56.348 56.400 -0.009 0.000 0.862 126 E CB -0.005 29.684 29.700 -0.019 0.000 0.799 126 E HN 0.509 nan 8.360 nan 0.000 0.518 127 I N 0.507 121.053 120.570 -0.039 0.000 2.233 127 I HA -0.067 4.141 4.170 0.063 0.000 0.243 127 I C 1.339 177.458 176.117 0.004 0.000 1.093 127 I CA 0.864 62.151 61.300 -0.020 0.000 1.380 127 I CB -0.396 37.582 38.000 -0.036 0.000 1.067 127 I HN 0.165 nan 8.210 nan 0.000 0.413 128 G N 0.365 109.161 108.800 -0.006 0.000 2.710 128 G HA2 -0.135 3.863 3.960 0.063 0.000 0.668 128 G HA3 -0.135 3.863 3.960 0.063 0.000 0.668 128 G C -2.794 172.108 174.900 0.003 0.000 1.320 128 G CA -1.225 43.877 45.100 0.004 0.000 0.860 128 G HN 0.019 nan 8.290 nan 0.000 0.538 129 P HA 0.394 nan 4.420 nan 0.000 0.265 129 P C 0.018 177.337 177.300 0.031 0.000 1.193 129 P CA 0.195 63.302 63.100 0.013 0.000 0.765 129 P CB 0.363 32.073 31.700 0.017 0.000 0.823 130 I N 2.771 123.357 120.570 0.026 0.000 2.433 130 I HA 0.389 4.597 4.170 0.063 0.000 0.292 130 I C 0.412 176.568 176.117 0.066 0.000 1.001 130 I CA -0.742 60.590 61.300 0.052 0.000 1.119 130 I CB 1.849 39.840 38.000 -0.015 0.000 1.289 130 I HN 0.165 nan 8.210 nan 0.000 0.438 131 K N 6.898 127.366 120.400 0.114 0.000 2.358 131 K HA 0.475 4.833 4.320 0.063 0.000 0.260 131 K C -1.005 175.688 176.600 0.154 0.000 0.956 131 K CA -0.671 55.678 56.287 0.104 0.000 0.834 131 K CB 1.231 33.783 32.500 0.086 0.000 1.102 131 K HN 0.436 nan 8.250 nan 0.000 0.431 132 I N 5.068 125.714 120.570 0.126 0.000 2.416 132 I HA 0.139 4.347 4.170 0.063 0.000 0.288 132 I C 1.345 177.545 176.117 0.137 0.000 1.051 132 I CA 0.036 61.431 61.300 0.158 0.000 1.375 132 I CB 0.769 38.833 38.000 0.106 0.000 1.407 132 I HN 0.753 nan 8.210 nan 0.000 0.516 133 R N 5.225 125.825 120.500 0.167 0.000 1.357 133 R HA 0.309 4.687 4.340 0.063 0.000 0.099 133 R C 0.186 176.553 176.300 0.113 0.000 1.519 133 R CA -0.293 55.879 56.100 0.120 0.000 1.981 133 R CB 0.213 30.581 30.300 0.114 0.000 1.068 133 R HN 0.444 nan 8.270 nan 0.000 0.638 134 K N 0.850 121.310 120.400 0.099 0.000 2.218 134 K HA 0.276 4.634 4.320 0.063 0.000 0.276 134 K C -0.822 175.895 176.600 0.194 0.000 1.022 134 K CA -0.242 56.089 56.287 0.074 0.000 0.946 134 K CB 1.441 33.897 32.500 -0.074 0.000 1.000 134 K HN 0.064 nan 8.250 nan 0.000 0.468 135 V N 4.219 124.228 119.914 0.157 0.000 2.444 135 V HA 0.368 4.526 4.120 0.063 0.000 0.294 135 V C -0.468 175.731 176.094 0.176 0.000 1.022 135 V CA -0.876 61.534 62.300 0.183 0.000 0.850 135 V CB 1.491 33.391 31.823 0.128 0.000 0.992 135 V HN 0.658 nan 8.190 nan 0.000 0.426 136 R N 3.861 124.490 120.500 0.215 0.000 2.476 136 R HA 0.441 4.819 4.340 0.063 0.000 0.305 136 R C -1.235 175.213 176.300 0.248 0.000 0.965 136 R CA -0.432 55.785 56.100 0.194 0.000 0.867 136 R CB 2.518 32.909 30.300 0.151 0.000 1.176 136 R HN 0.711 nan 8.270 nan 0.000 0.447 137 F N 3.208 123.211 119.950 0.088 0.000 2.405 137 F HA 0.404 4.939 4.527 0.013 0.000 0.355 137 F C 0.092 175.926 175.800 0.056 0.000 1.121 137 F CA -0.775 57.278 58.000 0.090 0.000 1.112 137 F CB 0.880 39.941 39.000 0.101 0.000 1.126 137 F HN 0.267 nan 8.300 nan 0.000 0.481 138 R N 6.497 126.683 120.500 -0.524 0.000 2.471 138 R HA 0.133 4.511 4.340 0.063 0.000 0.292 138 R C 1.206 176.987 176.300 -0.866 0.000 1.192 138 R CA -0.460 55.334 56.100 -0.509 0.000 1.257 138 R CB 0.985 31.144 30.300 -0.235 0.000 1.130 138 R HN 0.769 nan 8.270 nan 0.000 0.558 139 K N 1.223 120.937 120.400 -1.144 0.000 2.034 139 K HA -0.247 4.111 4.320 0.063 0.000 0.214 139 K C 1.730 178.114 176.600 -0.360 0.000 1.051 139 K CA 2.454 58.217 56.287 -0.874 0.000 0.931 139 K CB 0.029 32.319 32.500 -0.350 0.000 0.715 139 K HN 0.495 nan 8.250 nan 0.000 0.446 140 S N 0.101 115.651 115.700 -0.250 0.000 2.440 140 S HA -0.083 4.425 4.470 0.063 0.000 0.238 140 S C 1.410 175.930 174.600 -0.134 0.000 1.010 140 S CA 0.953 59.067 58.200 -0.143 0.000 0.972 140 S CB -0.034 63.101 63.200 -0.108 0.000 0.774 140 S HN 0.232 nan 8.310 nan 0.000 0.501 141 K N 0.506 120.795 120.400 -0.185 0.000 2.354 141 K HA 0.294 4.652 4.320 0.063 0.000 0.194 141 K C 1.309 177.824 176.600 -0.142 0.000 1.038 141 K CA 0.610 56.802 56.287 -0.157 0.000 1.052 141 K CB -0.338 32.057 32.500 -0.175 0.000 0.861 141 K HN 0.531 nan 8.250 nan 0.000 0.535 142 G N 2.274 110.990 108.800 -0.140 0.000 2.246 142 G HA2 -0.252 3.746 3.960 0.063 0.000 0.273 142 G HA3 -0.252 3.746 3.960 0.063 0.000 0.273 142 G C -0.220 174.731 174.900 0.086 0.000 1.055 142 G CA 0.233 45.351 45.100 0.030 0.000 0.851 142 G HN 0.190 nan 8.290 nan 0.000 0.500 143 L N -0.853 120.372 121.223 0.003 0.000 2.365 143 L HA 0.784 5.162 4.340 0.063 0.000 0.273 143 L C -0.199 176.804 176.870 0.221 0.000 1.000 143 L CA -1.327 53.545 54.840 0.053 0.000 0.819 143 L CB 2.003 43.983 42.059 -0.132 0.000 1.284 143 L HN 0.119 nan 8.230 nan 0.000 0.418 144 L N 2.723 124.117 121.223 0.286 0.000 2.325 144 L HA 0.449 4.827 4.340 0.063 0.000 0.281 144 L C -0.648 176.329 176.870 0.178 0.000 1.004 144 L CA 0.067 55.095 54.840 0.314 0.000 0.823 144 L CB 1.602 43.853 42.059 0.320 0.000 1.236 144 L HN 0.508 nan 8.230 nan 0.000 0.415 145 E N 5.554 125.855 120.200 0.169 0.000 2.175 145 E HA 0.478 4.866 4.350 0.063 0.000 0.278 145 E C -1.151 175.519 176.600 0.117 0.000 0.969 145 E CA -0.530 55.933 56.400 0.105 0.000 0.796 145 E CB 2.085 31.869 29.700 0.141 0.000 1.104 145 E HN 0.438 nan 8.360 nan 0.000 0.395 146 I N 3.244 123.837 120.570 0.039 0.000 2.390 146 I HA 0.123 4.331 4.170 0.063 0.000 0.283 146 I C -0.320 175.851 176.117 0.090 0.000 1.016 146 I CA -0.376 60.995 61.300 0.118 0.000 1.151 146 I CB 0.710 38.781 38.000 0.118 0.000 1.293 146 I HN 0.393 nan 8.210 nan 0.000 0.458 147 H N 7.005 126.168 119.070 0.155 0.000 2.489 147 H HA 0.557 5.149 4.556 0.061 0.000 0.322 147 H C -0.733 174.685 175.328 0.149 0.000 1.091 147 H CA -0.204 55.888 56.048 0.074 0.000 1.291 147 H CB 1.319 31.098 29.762 0.029 0.000 1.436 147 H HN 0.521 nan 8.280 nan 0.000 0.480 148 F N -0.098 119.914 119.950 0.103 0.000 2.664 148 F HA 0.578 5.141 4.527 0.060 0.000 0.317 148 F C -0.969 174.864 175.800 0.055 0.000 1.108 148 F CA -1.236 56.804 58.000 0.067 0.000 0.957 148 F CB 1.687 40.707 39.000 0.033 0.000 1.365 148 F HN 0.448 nan 8.300 nan 0.000 0.475 149 E N 1.396 121.739 120.200 0.238 0.000 2.390 149 E HA 0.660 5.048 4.350 0.063 0.000 0.277 149 E C -2.062 174.646 176.600 0.179 0.000 0.939 149 E CA -1.036 55.436 56.400 0.120 0.000 0.769 149 E CB 2.781 32.514 29.700 0.055 0.000 1.251 149 E HN 0.750 nan 8.360 nan 0.000 0.450 150 L N 1.586 122.886 121.223 0.129 0.000 2.331 150 L HA 0.523 4.901 4.340 0.063 0.000 0.268 150 L C 0.208 177.117 176.870 0.066 0.000 1.015 150 L CA -1.259 53.644 54.840 0.106 0.000 0.807 150 L CB 1.143 43.263 42.059 0.102 0.000 1.293 150 L HN 0.516 nan 8.230 nan 0.000 0.451 151 L N 0.000 121.255 121.223 0.053 0.000 2.949 151 L HA 0.000 4.378 4.340 0.063 0.000 0.249 151 L CA 0.000 54.863 54.840 0.039 0.000 0.813 151 L CB 0.000 42.078 42.059 0.032 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502