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_A 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 0.000 176.158 176.300 -0.237 0.000 1.140 1 M CA 0.000 55.191 55.300 -0.182 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 Y N 1.307 121.619 120.300 0.019 0.000 2.308 2 Y HA 0.582 5.134 4.550 0.003 0.000 0.329 2 Y C 1.000 176.915 175.900 0.026 0.000 1.111 2 Y CA 0.011 58.126 58.100 0.025 0.000 1.179 2 Y CB 1.345 39.826 38.460 0.034 0.000 1.201 2 Y HN 0.767 nan 8.280 nan 0.000 0.483 3 S N 2.090 117.891 115.700 0.169 0.000 2.576 3 S HA -0.015 4.457 4.470 0.003 0.000 0.272 3 S C 1.025 175.696 174.600 0.118 0.000 1.352 3 S CA -0.661 57.604 58.200 0.107 0.000 1.021 3 S CB 0.653 63.899 63.200 0.077 0.000 0.887 3 S HN 0.740 nan 8.310 nan 0.000 0.542 4 I N 1.188 121.811 120.570 0.087 0.000 2.454 4 I HA -0.086 4.086 4.170 0.003 0.000 0.254 4 I C 1.970 178.140 176.117 0.088 0.000 1.156 4 I CA 1.571 62.921 61.300 0.084 0.000 1.433 4 I CB -0.773 37.267 38.000 0.066 0.000 1.082 4 I HN 0.829 nan 8.210 nan 0.000 0.432 5 E N -0.337 119.911 120.200 0.080 0.000 2.047 5 E HA -0.137 4.215 4.350 0.003 0.000 0.191 5 E C 2.280 178.943 176.600 0.106 0.000 0.987 5 E CA 1.580 58.029 56.400 0.081 0.000 0.799 5 E CB -0.425 29.308 29.700 0.056 0.000 0.752 5 E HN 0.339 nan 8.360 nan 0.000 0.449 6 V N 1.055 121.032 119.914 0.104 0.000 2.343 6 V HA -0.269 3.853 4.120 0.003 0.000 0.247 6 V C 2.150 178.311 176.094 0.113 0.000 1.051 6 V CA 1.903 64.269 62.300 0.110 0.000 1.036 6 V CB -0.422 31.487 31.823 0.143 0.000 0.654 6 V HN 0.182 nan 8.190 nan 0.000 0.451 7 R N -0.344 120.217 120.500 0.101 0.000 2.075 7 R HA -0.118 4.224 4.340 0.003 0.000 0.232 7 R C 2.411 178.774 176.300 0.105 0.000 1.126 7 R CA 1.895 58.035 56.100 0.066 0.000 0.963 7 R CB -0.715 29.628 30.300 0.073 0.000 0.858 7 R HN 0.478 nan 8.270 nan 0.000 0.435 8 T N -0.299 114.338 114.554 0.139 0.000 2.821 8 T HA -0.174 4.178 4.350 0.003 0.000 0.267 8 T C 1.578 176.401 174.700 0.206 0.000 1.046 8 T CA 1.689 63.905 62.100 0.194 0.000 1.139 8 T CB -0.326 68.625 68.868 0.138 0.000 0.871 8 T HN 0.422 nan 8.240 nan 0.000 0.454 9 H N 1.217 120.348 119.070 0.101 0.000 2.357 9 H HA 0.040 4.597 4.556 0.003 0.000 0.301 9 H C 2.304 177.736 175.328 0.173 0.000 1.082 9 H CA 1.676 57.780 56.048 0.092 0.000 1.342 9 H CB -0.320 29.453 29.762 0.020 0.000 1.389 9 H HN 0.155 nan 8.280 nan 0.000 0.511 10 S N 0.101 115.868 115.700 0.112 0.000 2.382 10 S HA -0.156 4.315 4.470 0.003 0.000 0.228 10 S C 2.369 177.020 174.600 0.085 0.000 1.027 10 S CA 0.824 59.131 58.200 0.177 0.000 0.991 10 S CB -0.564 62.709 63.200 0.123 0.000 0.823 10 S HN 0.684 nan 8.310 nan 0.000 0.469 11 A N 1.421 124.268 122.820 0.044 0.000 1.978 11 A HA -0.035 4.287 4.320 0.003 0.000 0.220 11 A C 2.047 179.567 177.584 -0.106 0.000 1.170 11 A CA 1.066 53.075 52.037 -0.047 0.000 0.636 11 A CB -0.705 18.279 19.000 -0.027 0.000 0.810 11 A HN 0.473 nan 8.150 nan 0.000 0.448 12 L N -1.289 119.924 121.223 -0.016 0.000 2.079 12 L HA -0.222 4.120 4.340 0.003 0.000 0.210 12 L C 2.621 179.378 176.870 -0.189 0.000 1.081 12 L CA 1.381 56.173 54.840 -0.080 0.000 0.752 12 L CB -0.739 41.180 42.059 -0.233 0.000 0.896 12 L HN 0.493 nan 8.230 nan 0.000 0.433 13 H N -1.038 117.989 119.070 -0.073 0.000 2.389 13 H HA -0.082 4.475 4.556 0.003 0.000 0.299 13 H C 2.406 177.771 175.328 0.061 0.000 1.081 13 H CA 1.568 57.604 56.048 -0.019 0.000 1.345 13 H CB 0.014 29.766 29.762 -0.017 0.000 1.393 13 H HN 0.180 nan 8.280 nan 0.000 0.520 14 V N 0.581 120.594 119.914 0.165 0.000 2.358 14 V HA -0.172 3.950 4.120 0.003 0.000 0.246 14 V C 2.761 178.992 176.094 0.229 0.000 1.047 14 V CA 1.074 63.523 62.300 0.248 0.000 1.035 14 V CB -0.514 31.329 31.823 0.032 0.000 0.658 14 V HN 0.158 nan 8.190 nan 0.000 0.452 15 V N 0.183 120.070 119.914 -0.046 0.000 2.427 15 V HA -0.239 3.883 4.120 0.003 0.000 0.248 15 V C 2.491 178.523 176.094 -0.102 0.000 1.051 15 V CA 2.152 64.376 62.300 -0.128 0.000 1.048 15 V CB -0.667 30.962 31.823 -0.324 0.000 0.666 15 V HN 0.527 nan 8.190 nan 0.000 0.456 16 K N 1.397 121.737 120.400 -0.101 0.000 2.063 16 K HA -0.110 4.211 4.320 0.003 0.000 0.208 16 K C 2.053 178.485 176.600 -0.280 0.000 1.048 16 K CA 1.930 58.125 56.287 -0.154 0.000 0.928 16 K CB -1.170 31.255 32.500 -0.124 0.000 0.713 16 K HN 0.375 nan 8.250 nan 0.000 0.442 17 G N -0.112 108.474 108.800 -0.357 0.000 2.418 17 G HA2 -0.241 3.720 3.960 0.003 0.000 0.217 17 G HA3 -0.241 3.720 3.960 0.003 0.000 0.217 17 G C 1.648 175.862 174.900 -1.143 0.000 1.158 17 G CA 1.097 45.585 45.100 -1.021 0.000 0.771 17 G HN 0.465 nan 8.290 nan 0.000 0.545 18 A N 0.059 122.541 122.820 -0.564 0.000 1.902 18 A HA 0.099 4.421 4.320 0.003 0.000 0.217 18 A C 2.606 180.010 177.584 -0.299 0.000 1.181 18 A CA 1.739 53.598 52.037 -0.296 0.000 0.623 18 A CB -0.612 18.428 19.000 0.066 0.000 0.818 18 A HN 0.251 nan 8.150 nan 0.000 0.443 19 V N -0.346 119.404 119.914 -0.275 0.000 2.287 19 V HA -0.245 3.877 4.120 0.003 0.000 0.248 19 V C 2.579 178.484 176.094 -0.315 0.000 1.053 19 V CA 2.111 64.249 62.300 -0.270 0.000 1.027 19 V CB -0.711 30.963 31.823 -0.248 0.000 0.646 19 V HN 0.382 nan 8.190 nan 0.000 0.447 20 V N -0.464 119.236 119.914 -0.357 0.000 2.427 20 V HA -0.193 3.929 4.120 0.003 0.000 0.248 20 V C 2.581 178.489 176.094 -0.310 0.000 1.051 20 V CA 1.565 63.665 62.300 -0.334 0.000 1.048 20 V CB -0.682 30.924 31.823 -0.361 0.000 0.666 20 V HN 0.462 nan 8.190 nan 0.000 0.456 21 K N 0.000 120.167 120.400 -0.388 0.000 2.057 21 K HA -0.090 4.232 4.320 0.003 0.000 0.207 21 K C 2.042 178.533 176.600 -0.181 0.000 1.049 21 K CA 1.218 57.326 56.287 -0.299 0.000 0.931 21 K CB -0.609 31.671 32.500 -0.368 0.000 0.714 21 K HN 0.434 nan 8.250 nan 0.000 0.440 22 V N 1.114 120.921 119.914 -0.178 0.000 2.426 22 V HA -0.083 4.039 4.120 0.003 0.000 0.242 22 V C 2.240 178.266 176.094 -0.114 0.000 1.036 22 V CA 1.093 63.320 62.300 -0.121 0.000 1.044 22 V CB -0.275 31.482 31.823 -0.111 0.000 0.688 22 V HN 0.129 nan 8.190 nan 0.000 0.462 23 L N -0.127 120.993 121.223 -0.172 0.000 2.446 23 L HA 0.441 4.782 4.340 0.003 0.000 0.219 23 L C 1.201 178.043 176.870 -0.046 0.000 1.116 23 L CA 0.735 55.490 54.840 -0.142 0.000 0.844 23 L CB -0.654 41.132 42.059 -0.456 0.000 0.970 23 L HN 0.549 nan 8.230 nan 0.000 0.457 24 G N 0.258 108.997 108.800 -0.102 0.000 2.728 24 G HA2 -0.285 3.676 3.960 0.003 0.000 0.294 24 G HA3 -0.285 3.676 3.960 0.003 0.000 0.294 24 G C 0.646 175.493 174.900 -0.087 0.000 1.342 24 G CA -0.088 44.968 45.100 -0.073 0.000 0.866 24 G HN 0.221 nan 8.290 nan 0.000 0.534 25 S N -0.914 114.736 115.700 -0.083 0.000 2.465 25 S HA -0.089 4.383 4.470 0.003 0.000 0.241 25 S C 1.595 176.149 174.600 -0.077 0.000 1.000 25 S CA 2.041 60.169 58.200 -0.120 0.000 0.964 25 S CB -0.223 62.920 63.200 -0.095 0.000 0.763 25 S HN 0.750 nan 8.310 nan 0.000 0.512 26 E N 1.238 121.463 120.200 0.041 0.000 2.409 26 E HA 0.082 4.434 4.350 0.003 0.000 0.198 26 E C 1.483 178.232 176.600 0.249 0.000 1.024 26 E CA 0.784 57.271 56.400 0.146 0.000 0.861 26 E CB -0.157 29.652 29.700 0.183 0.000 0.788 26 E HN 0.764 nan 8.360 nan 0.000 0.521 27 A N 1.281 124.159 122.820 0.096 0.000 2.535 27 A HA 0.048 4.370 4.320 0.003 0.000 0.273 27 A C 1.554 179.041 177.584 -0.161 0.000 1.267 27 A CA -0.396 51.629 52.037 -0.021 0.000 0.940 27 A CB -0.106 18.667 19.000 -0.378 0.000 1.101 27 A HN 0.129 nan 8.150 nan 0.000 0.521 28 K N -1.061 119.160 120.400 -0.298 0.000 2.365 28 K HA -0.075 4.247 4.320 0.003 0.000 0.199 28 K C -0.377 175.886 176.600 -0.561 0.000 1.045 28 K CA 0.229 56.197 56.287 -0.532 0.000 0.962 28 K CB -0.145 31.875 32.500 -0.800 0.000 0.759 28 K HN 0.548 nan 8.250 nan 0.000 0.469 29 W N 2.395 123.698 121.300 0.005 0.000 2.314 29 W HA 0.253 4.915 4.660 0.003 0.000 0.310 29 W C -0.552 175.973 176.519 0.009 0.000 1.075 29 W CA -1.092 56.252 57.345 -0.002 0.000 1.253 29 W CB 1.389 30.837 29.460 -0.019 0.000 1.238 29 W HN -0.232 nan 8.180 nan 0.000 0.440 30 T N 3.486 118.189 114.554 0.248 0.000 2.794 30 T HA -0.071 4.281 4.350 0.003 0.000 0.296 30 T C 0.467 175.278 174.700 0.185 0.000 0.949 30 T CA -0.076 62.128 62.100 0.173 0.000 1.101 30 T CB 0.620 69.556 68.868 0.113 0.000 0.905 30 T HN 0.441 nan 8.240 nan 0.000 0.516 31 Y N 3.827 124.180 120.300 0.089 0.000 2.231 31 Y HA 0.161 4.713 4.550 0.003 0.000 0.294 31 Y C 1.085 177.100 175.900 0.191 0.000 1.120 31 Y CA 1.084 59.248 58.100 0.106 0.000 1.141 31 Y CB 0.345 38.885 38.460 0.133 0.000 1.022 31 Y HN 0.721 nan 8.280 nan 0.000 0.523 32 S N -1.151 114.658 115.700 0.181 0.000 2.615 32 S HA 0.609 5.081 4.470 0.003 0.000 0.268 32 S C -0.790 173.895 174.600 0.141 0.000 1.146 32 S CA -0.272 57.990 58.200 0.104 0.000 0.818 32 S CB 1.539 64.785 63.200 0.076 0.000 1.111 32 S HN 0.581 nan 8.310 nan 0.000 0.465 33 T N -1.009 113.623 114.554 0.131 0.000 2.894 33 T HA 0.823 5.175 4.350 0.003 0.000 0.309 33 T C -1.404 173.393 174.700 0.162 0.000 1.208 33 T CA -0.732 61.397 62.100 0.048 0.000 1.016 33 T CB 1.278 70.154 68.868 0.014 0.000 1.192 33 T HN 2.016 nan 8.240 nan 0.000 0.491 34 Y N -1.358 118.937 120.300 -0.008 0.000 2.604 34 Y HA 0.771 5.322 4.550 0.003 0.000 0.331 34 Y C -2.096 173.779 175.900 -0.042 0.000 1.158 34 Y CA -1.518 56.578 58.100 -0.008 0.000 1.056 34 Y CB 0.733 39.182 38.460 -0.017 0.000 1.330 34 Y HN 0.619 nan 8.280 nan 0.000 0.457 35 V N 2.484 122.498 119.914 0.166 0.000 2.735 35 V HA 0.609 4.731 4.120 0.003 0.000 0.310 35 V C -0.975 175.183 176.094 0.107 0.000 1.061 35 V CA -1.058 61.282 62.300 0.066 0.000 0.913 35 V CB 2.012 33.880 31.823 0.075 0.000 1.005 35 V HN 0.759 nan 8.190 nan 0.000 0.428 36 K N 2.718 123.159 120.400 0.068 0.000 2.668 36 K HA 0.579 4.900 4.320 0.003 0.000 0.246 36 K C 0.459 177.081 176.600 0.037 0.000 0.976 36 K CA 0.471 56.798 56.287 0.066 0.000 0.902 36 K CB 1.198 33.753 32.500 0.092 0.000 1.172 36 K HN 1.125 nan 8.250 nan 0.000 0.452 37 G N 3.568 112.390 108.800 0.037 0.000 2.561 37 G HA2 -0.387 3.575 3.960 0.003 0.000 0.289 37 G HA3 -0.387 3.575 3.960 0.003 0.000 0.289 37 G C 0.120 175.041 174.900 0.034 0.000 1.169 37 G CA 0.446 45.566 45.100 0.034 0.000 0.980 37 G HN 0.783 nan 8.290 nan 0.000 0.550 38 N N 1.089 119.807 118.700 0.031 0.000 2.251 38 N HA 0.158 4.900 4.740 0.003 0.000 0.217 38 N C -0.133 175.381 175.510 0.007 0.000 1.124 38 N CA 0.324 53.398 53.050 0.041 0.000 0.843 38 N CB 0.457 38.976 38.487 0.053 0.000 1.024 38 N HN 0.460 nan 8.380 nan 0.000 0.501 39 K N 0.744 121.116 120.400 -0.046 0.000 2.235 39 K HA 0.561 4.883 4.320 0.003 0.000 0.266 39 K C 0.008 176.407 176.600 -0.335 0.000 0.980 39 K CA -0.528 55.666 56.287 -0.155 0.000 0.849 39 K CB 2.119 34.577 32.500 -0.071 0.000 1.098 39 K HN 0.224 nan 8.250 nan 0.000 0.445 40 G N 0.499 108.810 108.800 -0.814 0.000 2.482 40 G HA2 0.607 4.569 3.960 0.003 0.000 0.317 40 G HA3 0.607 4.569 3.960 0.003 0.000 0.317 40 G C -1.264 172.886 174.900 -1.249 0.000 1.241 40 G CA -0.514 43.932 45.100 -1.089 0.000 0.967 40 G HN 0.237 nan 8.290 nan 0.000 0.482 41 V N 1.930 121.267 119.914 -0.961 0.000 2.577 41 V HA 0.506 4.627 4.120 0.003 0.000 0.303 41 V C -0.877 174.892 176.094 -0.541 0.000 1.042 41 V CA -0.749 60.996 62.300 -0.924 0.000 0.872 41 V CB 1.569 32.504 31.823 -1.480 0.000 0.998 41 V HN 0.741 nan 8.190 nan 0.000 0.423 42 L N 6.836 127.911 121.223 -0.247 0.000 2.313 42 L HA 0.720 5.062 4.340 0.003 0.000 0.283 42 L C -0.810 176.041 176.870 -0.032 0.000 1.013 42 L CA 0.116 54.911 54.840 -0.076 0.000 0.816 42 L CB 1.264 43.339 42.059 0.026 0.000 1.236 42 L HN 0.572 nan 8.230 nan 0.000 0.419 43 I N 6.493 127.093 120.570 0.050 0.000 2.418 43 I HA 0.521 4.693 4.170 0.003 0.000 0.287 43 I C -0.464 175.761 176.117 0.180 0.000 1.008 43 I CA -0.927 60.455 61.300 0.137 0.000 1.104 43 I CB 1.824 39.977 38.000 0.255 0.000 1.264 43 I HN 0.519 nan 8.210 nan 0.000 0.438 44 V N 2.829 122.828 119.914 0.142 0.000 2.960 44 V HA 0.601 4.722 4.120 0.003 0.000 0.315 44 V C -0.266 175.949 176.094 0.202 0.000 1.087 44 V CA -1.053 61.339 62.300 0.153 0.000 0.982 44 V CB 1.945 33.798 31.823 0.050 0.000 1.039 44 V HN 0.478 nan 8.190 nan 0.000 0.437 45 K N 2.194 122.734 120.400 0.233 0.000 2.339 45 K HA 0.559 4.881 4.320 0.003 0.000 0.286 45 K C -1.122 175.694 176.600 0.360 0.000 1.050 45 K CA 0.319 56.756 56.287 0.249 0.000 0.956 45 K CB 0.734 33.376 32.500 0.237 0.000 0.990 45 K HN 0.754 nan 8.250 nan 0.000 0.475 46 F N 1.087 121.124 119.950 0.144 0.000 2.741 46 F HA 0.117 4.646 4.527 0.003 0.000 0.313 46 F C -0.459 175.448 175.800 0.179 0.000 1.153 46 F CA -1.285 56.778 58.000 0.105 0.000 0.931 46 F CB 1.499 40.527 39.000 0.047 0.000 1.335 46 F HN 0.550 nan 8.300 nan 0.000 0.460 47 D N 0.786 120.798 120.400 -0.647 0.000 2.479 47 D HA 0.195 4.837 4.640 0.003 0.000 0.218 47 D C -0.255 175.606 176.300 -0.731 0.000 1.177 47 D CA 0.054 53.825 54.000 -0.381 0.000 0.830 47 D CB 0.317 40.917 40.800 -0.334 0.000 1.014 47 D HN 0.667 nan 8.370 nan 0.000 0.503 48 R N -1.556 118.132 120.500 -1.354 0.000 2.728 48 R HA 0.364 4.706 4.340 0.003 0.000 0.274 48 R C -1.492 174.189 176.300 -1.031 0.000 1.032 48 R CA -1.078 54.228 56.100 -1.322 0.000 0.866 48 R CB 1.010 30.956 30.300 -0.590 0.000 1.263 48 R HN -0.129 nan 8.270 nan 0.000 0.475 49 K N 2.038 122.063 120.400 -0.625 0.000 2.276 49 K HA 0.341 4.663 4.320 0.003 0.000 0.285 49 K C -2.150 174.427 176.600 -0.037 0.000 1.062 49 K CA -1.640 54.557 56.287 -0.151 0.000 0.918 49 K CB 0.914 33.442 32.500 0.046 0.000 1.055 49 K HN 0.351 nan 8.250 nan 0.000 0.477 50 P HA -0.049 nan 4.420 nan 0.000 0.270 50 P C -0.763 176.546 177.300 0.014 0.000 1.223 50 P CA -0.270 62.849 63.100 0.032 0.000 0.785 50 P CB 0.759 32.456 31.700 -0.005 0.000 0.923 51 S N 0.416 116.121 115.700 0.009 0.000 2.600 51 S HA 0.083 4.555 4.470 0.003 0.000 0.265 51 S C 0.751 175.356 174.600 0.008 0.000 1.325 51 S CA -0.286 57.919 58.200 0.007 0.000 1.002 51 S CB 0.355 63.557 63.200 0.004 0.000 0.921 51 S HN 0.325 nan 8.310 nan 0.000 0.554 52 D N 1.176 121.582 120.400 0.010 0.000 2.178 52 D HA -0.068 4.573 4.640 0.003 0.000 0.201 52 D C 1.771 178.075 176.300 0.005 0.000 0.980 52 D CA 1.496 55.502 54.000 0.010 0.000 0.842 52 D CB -0.367 40.440 40.800 0.012 0.000 0.948 52 D HN 0.730 nan 8.370 nan 0.000 0.472 53 E N 0.979 121.180 120.200 0.003 0.000 2.051 53 E HA -0.148 4.204 4.350 0.003 0.000 0.192 53 E C 2.022 178.619 176.600 -0.005 0.000 0.991 53 E CA 0.934 57.334 56.400 -0.000 0.000 0.799 53 E CB -0.233 29.466 29.700 -0.001 0.000 0.748 53 E HN 0.414 nan 8.360 nan 0.000 0.449 54 E N 0.296 120.492 120.200 -0.008 0.000 2.077 54 E HA -0.167 4.185 4.350 0.003 0.000 0.193 54 E C 2.142 178.727 176.600 -0.025 0.000 0.989 54 E CA 0.961 57.350 56.400 -0.019 0.000 0.800 54 E CB -0.201 29.486 29.700 -0.021 0.000 0.746 54 E HN 0.283 nan 8.360 nan 0.000 0.452 55 I N 0.745 121.306 120.570 -0.014 0.000 2.226 55 I HA -0.253 3.919 4.170 0.003 0.000 0.245 55 I C 2.476 178.589 176.117 -0.005 0.000 1.100 55 I CA 0.810 62.105 61.300 -0.010 0.000 1.374 55 I CB -0.207 37.798 38.000 0.008 0.000 1.057 55 I HN 0.027 nan 8.210 nan 0.000 0.413 56 R N 0.597 121.096 120.500 -0.001 0.000 2.092 56 R HA -0.176 4.166 4.340 0.003 0.000 0.231 56 R C 2.114 178.412 176.300 -0.002 0.000 1.119 56 R CA 1.213 57.314 56.100 0.001 0.000 0.970 56 R CB -0.572 29.730 30.300 0.003 0.000 0.864 56 R HN 0.327 nan 8.270 nan 0.000 0.440 57 E N 0.909 121.105 120.200 -0.006 0.000 2.106 57 E HA -0.054 4.297 4.350 0.003 0.000 0.192 57 E C 1.928 178.525 176.600 -0.004 0.000 0.984 57 E CA 0.909 57.306 56.400 -0.004 0.000 0.806 57 E CB -0.200 29.494 29.700 -0.010 0.000 0.750 57 E HN 0.277 nan 8.360 nan 0.000 0.458 58 I N 0.507 121.064 120.570 -0.021 0.000 2.226 58 I HA -0.228 3.943 4.170 0.003 0.000 0.245 58 I C 2.548 178.658 176.117 -0.011 0.000 1.100 58 I CA 1.568 62.851 61.300 -0.030 0.000 1.374 58 I CB -0.325 37.639 38.000 -0.060 0.000 1.057 58 I HN 0.268 nan 8.210 nan 0.000 0.413 59 E N 1.323 121.514 120.200 -0.015 0.000 2.077 59 E HA -0.284 4.068 4.350 0.003 0.000 0.193 59 E C 2.408 179.002 176.600 -0.011 0.000 0.989 59 E CA 1.188 57.576 56.400 -0.019 0.000 0.800 59 E CB -0.036 29.659 29.700 -0.008 0.000 0.746 59 E HN 0.274 nan 8.360 nan 0.000 0.452 60 R N 0.300 120.801 120.500 0.000 0.000 2.080 60 R HA -0.141 4.201 4.340 0.003 0.000 0.236 60 R C 2.569 178.879 176.300 0.015 0.000 1.137 60 R CA 1.551 57.653 56.100 0.003 0.000 0.943 60 R CB -0.315 29.989 30.300 0.006 0.000 0.846 60 R HN 0.271 nan 8.270 nan 0.000 0.431 61 L N 0.192 121.448 121.223 0.055 0.000 2.083 61 L HA -0.154 4.188 4.340 0.003 0.000 0.209 61 L C 2.704 179.654 176.870 0.134 0.000 1.083 61 L CA 1.247 56.168 54.840 0.134 0.000 0.752 61 L CB -0.535 41.672 42.059 0.245 0.000 0.899 61 L HN 0.355 nan 8.230 nan 0.000 0.433 62 A N 0.180 123.062 122.820 0.103 0.000 1.877 62 A HA -0.199 4.123 4.320 0.003 0.000 0.216 62 A C 2.072 179.618 177.584 -0.063 0.000 1.186 62 A CA 1.754 53.820 52.037 0.048 0.000 0.620 62 A CB -0.527 18.452 19.000 -0.035 0.000 0.822 62 A HN 0.429 nan 8.150 nan 0.000 0.443 63 N N -0.441 118.224 118.700 -0.059 0.000 2.244 63 N HA -0.155 4.587 4.740 0.003 0.000 0.183 63 N C 1.742 177.196 175.510 -0.093 0.000 1.016 63 N CA 1.412 54.418 53.050 -0.073 0.000 0.866 63 N CB -0.293 38.165 38.487 -0.049 0.000 0.980 63 N HN 0.769 nan 8.380 nan 0.000 0.430 64 E N 1.006 121.151 120.200 -0.091 0.000 2.106 64 E HA -0.193 4.159 4.350 0.003 0.000 0.192 64 E C 1.722 178.198 176.600 -0.206 0.000 0.984 64 E CA 1.023 57.354 56.400 -0.116 0.000 0.806 64 E CB 0.143 29.793 29.700 -0.083 0.000 0.750 64 E HN 0.002 nan 8.360 nan 0.000 0.458 65 K N 0.227 120.440 120.400 -0.312 0.000 2.148 65 K HA -0.065 4.257 4.320 0.003 0.000 0.204 65 K C 1.815 178.217 176.600 -0.329 0.000 1.050 65 K CA 1.087 57.070 56.287 -0.506 0.000 0.942 65 K CB -0.315 31.642 32.500 -0.905 0.000 0.724 65 K HN 0.042 nan 8.250 nan 0.000 0.446 66 V N 0.876 120.655 119.914 -0.225 0.000 2.358 66 V HA -0.168 3.954 4.120 0.003 0.000 0.246 66 V C 2.258 178.273 176.094 -0.131 0.000 1.047 66 V CA 1.871 64.076 62.300 -0.159 0.000 1.035 66 V CB -0.474 31.279 31.823 -0.116 0.000 0.658 66 V HN 0.294 nan 8.190 nan 0.000 0.452 67 K N 0.799 121.126 120.400 -0.122 0.000 2.097 67 K HA -0.200 4.121 4.320 0.003 0.000 0.206 67 K C 2.098 178.637 176.600 -0.102 0.000 1.049 67 K CA 1.655 57.886 56.287 -0.094 0.000 0.933 67 K CB -0.347 32.104 32.500 -0.081 0.000 0.717 67 K HN 0.561 nan 8.250 nan 0.000 0.442 68 E N 0.267 120.384 120.200 -0.139 0.000 2.338 68 E HA -0.215 4.137 4.350 0.003 0.000 0.197 68 E C -0.244 176.284 176.600 -0.120 0.000 1.007 68 E CA 0.571 56.889 56.400 -0.136 0.000 0.849 68 E CB -0.111 29.476 29.700 -0.188 0.000 0.774 68 E HN 0.372 nan 8.360 nan 0.000 0.506 69 N N -0.301 118.325 118.700 -0.123 0.000 2.688 69 N HA -0.235 4.507 4.740 0.003 0.000 0.258 69 N C -1.175 174.273 175.510 -0.103 0.000 1.016 69 N CA 0.604 53.593 53.050 -0.101 0.000 0.747 69 N CB -1.127 37.319 38.487 -0.069 0.000 0.895 69 N HN 0.349 nan 8.380 nan 0.000 0.543 70 A N 1.090 123.828 122.820 -0.136 0.000 2.322 70 A HA 0.591 4.913 4.320 0.003 0.000 0.269 70 A C -2.006 175.518 177.584 -0.101 0.000 1.094 70 A CA -0.901 51.063 52.037 -0.123 0.000 0.807 70 A CB 0.459 19.360 19.000 -0.166 0.000 1.047 70 A HN 0.409 nan 8.150 nan 0.000 0.487 71 P HA 0.255 nan 4.420 nan 0.000 0.275 71 P C -0.874 176.379 177.300 -0.078 0.000 1.228 71 P CA 0.193 63.253 63.100 -0.067 0.000 0.786 71 P CB 0.685 32.357 31.700 -0.047 0.000 0.927 72 I N 2.845 123.359 120.570 -0.093 0.000 2.347 72 I HA 0.240 4.412 4.170 0.003 0.000 0.283 72 I C 0.891 176.926 176.117 -0.137 0.000 1.058 72 I CA -0.600 60.623 61.300 -0.129 0.000 1.202 72 I CB 0.473 38.381 38.000 -0.153 0.000 1.386 72 I HN 0.154 nan 8.210 nan 0.000 0.475 73 K N 5.596 125.931 120.400 -0.109 0.000 2.270 73 K HA 0.446 4.768 4.320 0.003 0.000 0.276 73 K C -0.580 175.915 176.600 -0.175 0.000 1.023 73 K CA -0.282 55.926 56.287 -0.132 0.000 0.955 73 K CB 1.160 33.645 32.500 -0.024 0.000 0.975 73 K HN 0.393 nan 8.250 nan 0.000 0.471 74 I N 4.195 124.607 120.570 -0.263 0.000 2.418 74 I HA 0.200 4.372 4.170 0.003 0.000 0.287 74 I C -0.921 175.032 176.117 -0.273 0.000 1.008 74 I CA -0.667 60.519 61.300 -0.190 0.000 1.104 74 I CB 0.889 38.821 38.000 -0.113 0.000 1.264 74 I HN 0.509 nan 8.210 nan 0.000 0.438 75 Y N 3.739 124.024 120.300 -0.025 0.000 2.335 75 Y HA 0.376 4.928 4.550 0.003 0.000 0.338 75 Y C 0.523 176.456 175.900 0.055 0.000 0.977 75 Y CA -0.636 57.497 58.100 0.055 0.000 1.114 75 Y CB 1.644 40.206 38.460 0.170 0.000 1.182 75 Y HN 0.497 nan 8.280 nan 0.000 0.463 76 E N 5.118 125.421 120.200 0.171 0.000 2.101 76 E HA 0.558 4.910 4.350 0.003 0.000 0.260 76 E C -1.636 175.050 176.600 0.143 0.000 0.897 76 E CA -0.203 56.274 56.400 0.128 0.000 0.744 76 E CB 0.433 30.177 29.700 0.074 0.000 1.140 76 E HN 0.643 nan 8.360 nan 0.000 0.419 77 L N 4.567 125.883 121.223 0.154 0.000 2.350 77 L HA 0.594 4.936 4.340 0.003 0.000 0.260 77 L C -2.334 174.597 176.870 0.102 0.000 1.015 77 L CA -2.767 52.154 54.840 0.134 0.000 0.821 77 L CB 2.172 44.331 42.059 0.168 0.000 1.370 77 L HN 0.434 nan 8.230 nan 0.000 0.416 78 P HA 0.127 nan 4.420 nan 0.000 0.271 78 P C 0.156 177.502 177.300 0.077 0.000 1.216 78 P CA -0.196 62.944 63.100 0.068 0.000 0.776 78 P CB 0.774 32.505 31.700 0.051 0.000 0.881 79 R N 2.521 123.071 120.500 0.083 0.000 2.113 79 R HA -0.275 4.067 4.340 0.003 0.000 0.244 79 R C 1.390 177.744 176.300 0.090 0.000 1.142 79 R CA 2.135 58.295 56.100 0.101 0.000 0.953 79 R CB -0.296 30.071 30.300 0.111 0.000 0.860 79 R HN 0.450 nan 8.270 nan 0.000 0.438 80 E N 0.194 120.435 120.200 0.069 0.000 2.085 80 E HA -0.195 4.157 4.350 0.003 0.000 0.194 80 E C 1.903 178.524 176.600 0.034 0.000 0.994 80 E CA 1.823 58.254 56.400 0.053 0.000 0.801 80 E CB -0.046 29.677 29.700 0.039 0.000 0.743 80 E HN 0.517 nan 8.360 nan 0.000 0.453 81 E N 0.135 120.352 120.200 0.028 0.000 2.107 81 E HA -0.106 4.246 4.350 0.003 0.000 0.191 81 E C 2.084 178.669 176.600 -0.024 0.000 0.982 81 E CA 0.776 57.175 56.400 -0.003 0.000 0.809 81 E CB -0.128 29.577 29.700 0.008 0.000 0.756 81 E HN 0.283 nan 8.360 nan 0.000 0.459 82 A N 1.616 124.462 122.820 0.043 0.000 1.902 82 A HA -0.242 4.079 4.320 0.003 0.000 0.217 82 A C 1.924 179.546 177.584 0.064 0.000 1.181 82 A CA 1.425 53.529 52.037 0.111 0.000 0.623 82 A CB -0.372 18.730 19.000 0.170 0.000 0.818 82 A HN 0.163 nan 8.150 nan 0.000 0.443 83 E N -0.131 120.096 120.200 0.044 0.000 2.072 83 E HA -0.181 4.171 4.350 0.003 0.000 0.191 83 E C 2.022 178.618 176.600 -0.005 0.000 0.985 83 E CA 1.304 57.728 56.400 0.040 0.000 0.801 83 E CB -0.175 29.581 29.700 0.093 0.000 0.750 83 E HN 0.606 nan 8.360 nan 0.000 0.452 84 K N 0.370 120.748 120.400 -0.037 0.000 2.097 84 K HA -0.083 4.239 4.320 0.003 0.000 0.205 84 K C 2.147 178.653 176.600 -0.156 0.000 1.050 84 K CA 1.033 57.279 56.287 -0.069 0.000 0.938 84 K CB -0.067 32.396 32.500 -0.062 0.000 0.718 84 K HN 0.126 nan 8.250 nan 0.000 0.442 85 M N -0.433 118.996 119.600 -0.285 0.000 2.160 85 M HA -0.047 4.435 4.480 0.003 0.000 0.264 85 M C 0.912 176.802 176.300 -0.683 0.000 1.073 85 M CA 1.697 56.648 55.300 -0.583 0.000 1.142 85 M CB 0.293 32.328 32.600 -0.943 0.000 1.358 85 M HN 0.013 nan 8.290 nan 0.000 0.422 86 F N 0.066 119.940 119.950 -0.127 0.000 2.694 86 F HA 0.437 4.966 4.527 0.003 0.000 0.292 86 F C 1.511 177.256 175.800 -0.091 0.000 1.121 86 F CA 0.524 58.445 58.000 -0.132 0.000 1.352 86 F CB -0.567 38.329 39.000 -0.173 0.000 1.107 86 F HN 0.340 nan 8.300 nan 0.000 0.597 87 G N 1.460 110.303 108.800 0.071 0.000 2.698 87 G HA2 -0.318 3.644 3.960 0.003 0.000 0.233 87 G HA3 -0.318 3.644 3.960 0.003 0.000 0.233 87 G C 0.912 175.864 174.900 0.085 0.000 1.352 87 G CA 0.156 45.300 45.100 0.073 0.000 0.879 87 G HN 0.464 nan 8.290 nan 0.000 0.567 88 E N -0.700 119.611 120.200 0.185 0.000 2.209 88 E HA -0.133 4.218 4.350 0.003 0.000 0.196 88 E C 1.443 178.276 176.600 0.390 0.000 0.993 88 E CA 1.650 58.263 56.400 0.353 0.000 0.819 88 E CB -0.193 29.748 29.700 0.403 0.000 0.745 88 E HN 0.428 nan 8.360 nan 0.000 0.477 89 D N 1.285 121.811 120.400 0.211 0.000 2.265 89 D HA -0.178 4.464 4.640 0.003 0.000 0.208 89 D C 2.056 178.389 176.300 0.056 0.000 0.977 89 D CA 1.633 55.685 54.000 0.086 0.000 0.871 89 D CB -0.280 40.507 40.800 -0.022 0.000 0.925 89 D HN 0.581 nan 8.370 nan 0.000 0.485 90 M N -1.685 117.897 119.600 -0.030 0.000 2.476 90 M HA -0.027 4.455 4.480 0.003 0.000 0.262 90 M C -0.067 176.197 176.300 -0.060 0.000 1.079 90 M CA 0.672 55.883 55.300 -0.147 0.000 1.104 90 M CB -0.120 32.301 32.600 -0.298 0.000 1.409 90 M HN -0.265 nan 8.290 nan 0.000 0.467 91 Y N 1.940 122.373 120.300 0.222 0.000 2.326 91 Y HA 0.372 4.923 4.550 0.002 0.000 0.324 91 Y C 0.521 176.609 175.900 0.313 0.000 1.291 91 Y CA -1.128 57.104 58.100 0.221 0.000 1.348 91 Y CB 0.317 38.871 38.460 0.158 0.000 1.294 91 Y HN 0.091 nan 8.280 nan 0.000 0.525 92 D N -0.037 120.607 120.400 0.408 0.000 2.529 92 D HA 0.074 4.715 4.640 0.003 0.000 0.273 92 D C 1.227 177.615 176.300 0.146 0.000 1.197 92 D CA -0.458 53.726 54.000 0.306 0.000 1.070 92 D CB 0.954 41.872 40.800 0.196 0.000 1.134 92 D HN 0.441 nan 8.370 nan 0.000 0.590 93 L N 0.041 121.253 121.223 -0.018 0.000 2.043 93 L HA -0.113 4.228 4.340 0.003 0.000 0.212 93 L C 0.187 176.662 176.870 -0.658 0.000 1.075 93 L CA 1.793 56.364 54.840 -0.450 0.000 0.752 93 L CB -0.285 41.400 42.059 -0.623 0.000 0.891 93 L HN 0.189 nan 8.230 nan 0.000 0.432 94 F N 0.834 120.750 119.950 -0.057 0.000 2.308 94 F HA 0.452 4.980 4.527 0.002 0.000 0.370 94 F C -1.821 173.916 175.800 -0.106 0.000 1.100 94 F CA -3.114 54.826 58.000 -0.101 0.000 1.108 94 F CB -0.477 38.473 39.000 -0.084 0.000 1.293 94 F HN -0.076 nan 8.300 nan 0.000 0.478 95 P HA 0.018 nan 4.420 nan 0.000 0.267 95 P C -0.335 176.891 177.300 -0.123 0.000 1.200 95 P CA -0.253 62.659 63.100 -0.314 0.000 0.772 95 P CB 0.515 31.778 31.700 -0.728 0.000 0.855 96 V N 5.151 125.061 119.914 -0.005 0.000 2.644 96 V HA -0.039 4.082 4.120 0.003 0.000 0.305 96 V C -1.724 174.377 176.094 0.012 0.000 1.053 96 V CA -0.629 61.722 62.300 0.085 0.000 1.186 96 V CB -0.765 31.184 31.823 0.210 0.000 0.895 96 V HN 0.627 nan 8.190 nan 0.000 0.490 97 P HA 0.024 nan 4.420 nan 0.000 0.266 97 P C 0.794 178.102 177.300 0.012 0.000 1.193 97 P CA -0.011 63.088 63.100 -0.002 0.000 0.770 97 P CB 0.433 32.134 31.700 0.001 0.000 0.836 98 E N 1.852 122.052 120.200 0.000 0.000 2.401 98 E HA -0.159 4.193 4.350 0.003 0.000 0.199 98 E C 0.956 177.570 176.600 0.024 0.000 1.023 98 E CA 0.980 57.389 56.400 0.014 0.000 0.859 98 E CB -0.300 29.402 29.700 0.003 0.000 0.780 98 E HN 0.600 nan 8.360 nan 0.000 0.523 99 D N -0.031 120.382 120.400 0.021 0.000 2.355 99 D HA -0.058 4.583 4.640 0.003 0.000 0.218 99 D C 0.635 176.955 176.300 0.033 0.000 1.004 99 D CA 0.048 54.062 54.000 0.022 0.000 0.880 99 D CB -0.034 40.774 40.800 0.014 0.000 0.911 99 D HN -0.128 nan 8.370 nan 0.000 0.528 100 V N 2.158 122.098 119.914 0.044 0.000 2.368 100 V HA 0.179 4.301 4.120 0.003 0.000 0.266 100 V C 0.980 177.115 176.094 0.068 0.000 1.045 100 V CA -0.482 61.852 62.300 0.057 0.000 0.899 100 V CB 1.293 33.159 31.823 0.072 0.000 1.006 100 V HN 0.019 nan 8.190 nan 0.000 0.470 101 R N 3.666 124.201 120.500 0.060 0.000 2.362 101 R HA 0.388 4.729 4.340 0.003 0.000 0.227 101 R C -0.152 176.189 176.300 0.068 0.000 0.905 101 R CA 0.176 56.313 56.100 0.062 0.000 1.067 101 R CB 0.459 30.787 30.300 0.048 0.000 1.078 101 R HN 0.424 nan 8.270 nan 0.000 0.516 102 I N 1.858 122.470 120.570 0.071 0.000 2.466 102 I HA 0.384 4.556 4.170 0.003 0.000 0.289 102 I C -0.418 175.751 176.117 0.086 0.000 1.026 102 I CA -0.836 60.509 61.300 0.074 0.000 1.078 102 I CB 2.078 40.116 38.000 0.062 0.000 1.249 102 I HN -0.166 nan 8.210 nan 0.000 0.429 103 L N 5.561 126.842 121.223 0.098 0.000 2.362 103 L HA 0.511 4.853 4.340 0.003 0.000 0.271 103 L C -0.067 176.864 176.870 0.101 0.000 1.002 103 L CA -0.841 54.059 54.840 0.102 0.000 0.818 103 L CB 2.302 44.425 42.059 0.105 0.000 1.298 103 L HN 0.426 nan 8.230 nan 0.000 0.420 104 K N 2.443 122.897 120.400 0.090 0.000 2.240 104 K HA 0.560 4.882 4.320 0.003 0.000 0.271 104 K C -1.187 175.443 176.600 0.050 0.000 1.018 104 K CA -0.541 55.797 56.287 0.085 0.000 0.874 104 K CB 2.174 34.725 32.500 0.087 0.000 1.098 104 K HN 0.237 nan 8.250 nan 0.000 0.458 105 V N 3.863 123.793 119.914 0.026 0.000 2.409 105 V HA 0.232 4.354 4.120 0.003 0.000 0.291 105 V C -0.115 175.893 176.094 -0.142 0.000 1.020 105 V CA -1.035 61.185 62.300 -0.133 0.000 0.848 105 V CB 1.702 33.285 31.823 -0.401 0.000 0.990 105 V HN 0.443 nan 8.190 nan 0.000 0.430 106 V N 5.737 125.509 119.914 -0.236 0.000 2.498 106 V HA 0.464 4.586 4.120 0.003 0.000 0.279 106 V C -0.071 175.849 176.094 -0.290 0.000 1.048 106 V CA -0.285 61.803 62.300 -0.353 0.000 0.967 106 V CB 1.641 33.035 31.823 -0.714 0.000 0.988 106 V HN 0.618 nan 8.190 nan 0.000 0.473 107 V N 6.433 126.246 119.914 -0.169 0.000 2.525 107 V HA 0.492 4.613 4.120 0.003 0.000 0.299 107 V C -0.403 175.671 176.094 -0.033 0.000 1.034 107 V CA -0.339 61.913 62.300 -0.080 0.000 0.863 107 V CB 1.926 33.789 31.823 0.066 0.000 0.999 107 V HN 0.692 nan 8.190 nan 0.000 0.423 108 I N 3.551 124.121 120.570 -0.000 0.000 2.405 108 I HA 0.329 4.501 4.170 0.003 0.000 0.280 108 I C 0.556 176.735 176.117 0.103 0.000 1.027 108 I CA -0.476 60.846 61.300 0.037 0.000 1.161 108 I CB 1.254 39.305 38.000 0.085 0.000 1.300 108 I HN 0.650 nan 8.210 nan 0.000 0.463 109 E N 4.454 124.698 120.200 0.072 0.000 2.966 109 E HA -0.213 4.139 4.350 0.003 0.000 0.254 109 E C 0.274 176.953 176.600 0.131 0.000 0.923 109 E CA 0.808 57.260 56.400 0.087 0.000 0.960 109 E CB 0.073 29.807 29.700 0.056 0.000 0.901 109 E HN 0.588 nan 8.360 nan 0.000 0.525 110 D N 2.539 123.012 120.400 0.122 0.000 2.751 110 D HA -0.224 4.418 4.640 0.003 0.000 0.233 110 D C -0.365 176.089 176.300 0.256 0.000 1.149 110 D CA 1.441 55.522 54.000 0.134 0.000 0.682 110 D CB -0.724 40.145 40.800 0.115 0.000 1.068 110 D HN 0.702 nan 8.370 nan 0.000 0.429 111 W N -0.229 121.045 121.300 -0.044 0.000 5.070 111 W HA 0.210 4.872 4.660 0.003 0.000 0.176 111 W C -0.260 176.223 176.519 -0.060 0.000 1.077 111 W CA 0.203 57.516 57.345 -0.054 0.000 1.880 111 W CB 0.311 29.739 29.460 -0.053 0.000 0.615 111 W HN 0.089 nan 8.180 nan 0.000 1.044 112 N N 0.950 119.725 118.700 0.125 0.000 2.431 112 N HA 0.343 5.085 4.740 0.003 0.000 0.275 112 N C -2.238 173.264 175.510 -0.013 0.000 1.091 112 N CA -0.045 53.013 53.050 0.013 0.000 0.922 112 N CB 2.425 40.964 38.487 0.087 0.000 1.666 112 N HN -0.240 nan 8.380 nan 0.000 0.484 113 V N 3.479 123.351 119.914 -0.070 0.000 2.525 113 V HA 0.567 4.689 4.120 0.003 0.000 0.299 113 V C -0.457 175.557 176.094 -0.133 0.000 1.034 113 V CA -0.796 61.401 62.300 -0.171 0.000 0.863 113 V CB 1.565 33.272 31.823 -0.193 0.000 0.999 113 V HN 0.725 nan 8.190 nan 0.000 0.423 114 N N 2.980 121.593 118.700 -0.145 0.000 2.406 114 N HA 0.510 5.252 4.740 0.003 0.000 0.283 114 N C -0.693 174.802 175.510 -0.025 0.000 1.074 114 N CA -0.400 52.642 53.050 -0.013 0.000 0.916 114 N CB 2.399 41.002 38.487 0.193 0.000 1.639 114 N HN 0.776 nan 8.380 nan 0.000 0.485 115 A N 2.612 125.431 122.820 -0.003 0.000 2.444 115 A HA 0.410 4.732 4.320 0.003 0.000 0.273 115 A C -0.112 177.556 177.584 0.139 0.000 1.136 115 A CA -0.170 51.887 52.037 0.033 0.000 0.799 115 A CB -0.542 18.492 19.000 0.057 0.000 1.081 115 A HN 0.661 nan 8.150 nan 0.000 0.509 116 C N 3.480 122.872 119.300 0.154 0.000 2.811 116 C HA 0.583 5.045 4.460 0.003 0.000 0.352 116 C C 0.304 175.424 174.990 0.217 0.000 1.098 116 C CA -0.683 58.483 59.018 0.247 0.000 1.295 116 C CB 0.890 28.901 27.740 0.453 0.000 1.758 116 C HN 0.979 nan 8.230 nan 0.000 0.488 117 N N 2.933 121.729 118.700 0.159 0.000 2.235 117 N HA 0.171 4.913 4.740 0.003 0.000 0.209 117 N C -0.011 175.534 175.510 0.059 0.000 1.122 117 N CA -0.181 52.935 53.050 0.110 0.000 0.845 117 N CB 0.031 38.562 38.487 0.073 0.000 1.004 117 N HN 0.664 nan 8.380 nan 0.000 0.499 118 K N 0.259 120.670 120.400 0.018 0.000 2.179 118 K HA 0.220 4.542 4.320 0.003 0.000 0.238 118 K C 0.018 176.454 176.600 -0.272 0.000 1.033 118 K CA -0.604 55.550 56.287 -0.221 0.000 0.926 118 K CB 0.657 32.784 32.500 -0.622 0.000 1.151 118 K HN 0.072 nan 8.250 nan 0.000 0.492 119 E N 1.350 121.356 120.200 -0.323 0.000 2.266 119 E HA 0.231 4.583 4.350 0.003 0.000 0.277 119 E C -0.660 175.726 176.600 -0.357 0.000 1.018 119 E CA -0.162 56.128 56.400 -0.182 0.000 0.840 119 E CB 1.141 30.817 29.700 -0.039 0.000 1.082 119 E HN 0.429 nan 8.360 nan 0.000 0.395 120 H N -1.330 117.798 119.070 0.096 0.000 2.907 120 H HA 0.360 4.918 4.556 0.003 0.000 0.361 120 H C 0.012 175.285 175.328 -0.091 0.000 1.194 120 H CA -0.789 55.292 56.048 0.056 0.000 1.152 120 H CB 0.928 30.704 29.762 0.023 0.000 1.867 120 H HN 0.424 nan 8.280 nan 0.000 0.561 121 T N -1.609 112.844 114.554 -0.168 0.000 2.788 121 T HA 0.158 4.510 4.350 0.003 0.000 0.287 121 T C 1.075 175.593 174.700 -0.303 0.000 1.007 121 T CA -0.729 60.930 62.100 -0.735 0.000 1.005 121 T CB 1.067 69.488 68.868 -0.745 0.000 1.012 121 T HN 0.413 nan 8.240 nan 0.000 0.530 122 K N 0.363 120.618 120.400 -0.242 0.000 2.167 122 K HA 0.145 4.467 4.320 0.003 0.000 0.203 122 K C 1.114 177.669 176.600 -0.075 0.000 1.052 122 K CA 0.904 57.166 56.287 -0.042 0.000 0.956 122 K CB -0.110 32.436 32.500 0.078 0.000 0.735 122 K HN 0.980 nan 8.250 nan 0.000 0.451 123 T N -4.423 110.067 114.554 -0.108 0.000 2.883 123 T HA 0.210 4.562 4.350 0.003 0.000 0.296 123 T C 0.964 175.594 174.700 -0.118 0.000 1.117 123 T CA -0.354 61.690 62.100 -0.094 0.000 1.006 123 T CB 1.436 70.267 68.868 -0.062 0.000 1.191 123 T HN 0.075 nan 8.240 nan 0.000 0.508 124 T N -1.952 112.532 114.554 -0.117 0.000 2.995 124 T HA 0.115 4.467 4.350 0.003 0.000 0.269 124 T C 2.197 176.833 174.700 -0.107 0.000 1.091 124 T CA 1.115 63.141 62.100 -0.124 0.000 1.128 124 T CB -0.916 67.852 68.868 -0.166 0.000 0.891 124 T HN 0.895 nan 8.240 nan 0.000 0.492 125 G N 1.358 110.104 108.800 -0.091 0.000 2.471 125 G HA2 -0.062 3.900 3.960 0.003 0.000 0.219 125 G HA3 -0.062 3.900 3.960 0.003 0.000 0.219 125 G C 1.376 176.249 174.900 -0.045 0.000 1.125 125 G CA 0.243 45.304 45.100 -0.066 0.000 0.775 125 G HN 0.642 nan 8.290 nan 0.000 0.548 126 E N -0.221 119.944 120.200 -0.057 0.000 2.482 126 E HA 0.114 4.465 4.350 0.003 0.000 0.196 126 E C 2.040 178.614 176.600 -0.043 0.000 1.047 126 E CA -0.169 56.209 56.400 -0.037 0.000 0.869 126 E CB 0.096 29.743 29.700 -0.090 0.000 0.836 126 E HN 0.496 nan 8.360 nan 0.000 0.520 127 I N 0.460 120.995 120.570 -0.058 0.000 2.235 127 I HA -0.009 4.163 4.170 0.003 0.000 0.241 127 I C 1.323 177.436 176.117 -0.008 0.000 1.085 127 I CA 0.896 62.175 61.300 -0.035 0.000 1.378 127 I CB -0.281 37.689 38.000 -0.050 0.000 1.076 127 I HN 0.160 nan 8.210 nan 0.000 0.415 128 G N 0.751 109.538 108.800 -0.021 0.000 2.592 128 G HA2 -0.108 3.854 3.960 0.003 0.000 0.684 128 G HA3 -0.108 3.854 3.960 0.003 0.000 0.684 128 G C -2.796 172.094 174.900 -0.017 0.000 1.291 128 G CA -0.977 44.118 45.100 -0.009 0.000 0.891 128 G HN 0.092 nan 8.290 nan 0.000 0.544 129 P HA 0.369 nan 4.420 nan 0.000 0.265 129 P C -0.140 177.159 177.300 -0.002 0.000 1.193 129 P CA 0.378 63.471 63.100 -0.011 0.000 0.765 129 P CB 0.467 32.167 31.700 0.000 0.000 0.823 130 I N 2.587 123.142 120.570 -0.025 0.000 2.530 130 I HA 0.407 4.578 4.170 0.003 0.000 0.297 130 I C 0.381 176.503 176.117 0.008 0.000 1.011 130 I CA -0.918 60.367 61.300 -0.024 0.000 1.107 130 I CB 2.021 39.921 38.000 -0.167 0.000 1.285 130 I HN 0.161 nan 8.210 nan 0.000 0.436 131 K N 6.715 127.161 120.400 0.076 0.000 2.463 131 K HA 0.527 4.848 4.320 0.003 0.000 0.255 131 K C -1.201 175.483 176.600 0.141 0.000 0.942 131 K CA -0.289 56.047 56.287 0.081 0.000 0.814 131 K CB 1.060 33.604 32.500 0.073 0.000 1.122 131 K HN 0.502 nan 8.250 nan 0.000 0.425 132 I N 6.176 126.813 120.570 0.112 0.000 2.379 132 I HA 0.159 4.331 4.170 0.003 0.000 0.290 132 I C 1.154 177.339 176.117 0.113 0.000 1.063 132 I CA -0.400 60.989 61.300 0.148 0.000 1.351 132 I CB 0.851 38.911 38.000 0.100 0.000 1.410 132 I HN 0.532 nan 8.210 nan 0.000 0.505 133 R N 4.655 125.231 120.500 0.127 0.000 2.105 133 R HA 0.209 4.551 4.340 0.003 0.000 0.214 133 R C 0.495 176.825 176.300 0.050 0.000 1.091 133 R CA 0.628 56.774 56.100 0.078 0.000 1.007 133 R CB 0.014 30.356 30.300 0.069 0.000 0.912 133 R HN 0.506 nan 8.270 nan 0.000 0.450 134 K N 0.432 120.872 120.400 0.065 0.000 2.502 134 K HA 0.407 4.729 4.320 0.003 0.000 0.257 134 K C -1.636 175.012 176.600 0.080 0.000 0.938 134 K CA -0.464 55.825 56.287 0.003 0.000 0.819 134 K CB 2.469 34.865 32.500 -0.173 0.000 1.333 134 K HN -0.207 nan 8.250 nan 0.000 0.434 135 V N 3.638 123.592 119.914 0.067 0.000 2.577 135 V HA 0.535 4.656 4.120 0.003 0.000 0.303 135 V C -0.880 175.282 176.094 0.114 0.000 1.042 135 V CA -0.810 61.562 62.300 0.121 0.000 0.872 135 V CB 1.681 33.561 31.823 0.095 0.000 0.998 135 V HN 0.785 nan 8.190 nan 0.000 0.423 136 R N 3.805 124.403 120.500 0.163 0.000 2.575 136 R HA 0.575 4.917 4.340 0.003 0.000 0.293 136 R C -2.085 174.357 176.300 0.237 0.000 0.983 136 R CA -0.574 55.620 56.100 0.157 0.000 0.887 136 R CB 1.796 32.160 30.300 0.106 0.000 1.184 136 R HN 0.573 nan 8.270 nan 0.000 0.445 137 F N 4.279 124.270 119.950 0.068 0.000 2.411 137 F HA 0.480 5.009 4.527 0.003 0.000 0.352 137 F C -0.601 175.227 175.800 0.046 0.000 1.123 137 F CA -0.973 57.070 58.000 0.072 0.000 1.044 137 F CB 1.112 40.161 39.000 0.081 0.000 1.135 137 F HN 0.415 nan 8.300 nan 0.000 0.461 138 R N 6.281 126.438 120.500 -0.571 0.000 2.280 138 R HA 0.169 4.511 4.340 0.003 0.000 0.326 138 R C 1.196 176.908 176.300 -0.980 0.000 1.080 138 R CA -0.449 55.314 56.100 -0.562 0.000 1.002 138 R CB 1.204 31.341 30.300 -0.271 0.000 1.136 138 R HN 0.796 nan 8.270 nan 0.000 0.509 139 K N 1.227 121.018 120.400 -1.016 0.000 2.009 139 K HA -0.187 4.135 4.320 0.003 0.000 0.210 139 K C 1.962 178.374 176.600 -0.313 0.000 1.049 139 K CA 1.926 57.764 56.287 -0.749 0.000 0.929 139 K CB 0.021 32.350 32.500 -0.285 0.000 0.714 139 K HN 0.362 nan 8.250 nan 0.000 0.440 140 S N 0.327 115.895 115.700 -0.220 0.000 2.370 140 S HA -0.133 4.338 4.470 0.003 0.000 0.226 140 S C 1.617 176.152 174.600 -0.108 0.000 1.033 140 S CA 1.561 59.688 58.200 -0.121 0.000 1.011 140 S CB -0.083 63.061 63.200 -0.093 0.000 0.852 140 S HN 0.334 nan 8.310 nan 0.000 0.457 141 K N -0.182 120.128 120.400 -0.150 0.000 2.400 141 K HA 0.200 4.522 4.320 0.003 0.000 0.194 141 K C 1.036 177.578 176.600 -0.098 0.000 1.033 141 K CA 0.479 56.694 56.287 -0.121 0.000 1.021 141 K CB -0.085 32.322 32.500 -0.155 0.000 0.808 141 K HN 0.473 nan 8.250 nan 0.000 0.505 142 G N 2.152 110.883 108.800 -0.115 0.000 2.298 142 G HA2 -0.250 3.712 3.960 0.003 0.000 0.287 142 G HA3 -0.250 3.712 3.960 0.003 0.000 0.287 142 G C -0.362 174.603 174.900 0.108 0.000 1.075 142 G CA 0.008 45.138 45.100 0.050 0.000 0.960 142 G HN 0.145 nan 8.290 nan 0.000 0.502 143 L N -0.706 120.529 121.223 0.020 0.000 2.365 143 L HA 0.754 5.096 4.340 0.003 0.000 0.273 143 L C -0.192 176.816 176.870 0.230 0.000 1.000 143 L CA -1.309 53.572 54.840 0.068 0.000 0.819 143 L CB 2.028 44.002 42.059 -0.141 0.000 1.284 143 L HN 0.146 nan 8.230 nan 0.000 0.418 144 L N 2.969 124.367 121.223 0.293 0.000 2.319 144 L HA 0.440 4.782 4.340 0.003 0.000 0.281 144 L C -0.571 176.408 176.870 0.182 0.000 1.005 144 L CA 0.088 55.118 54.840 0.317 0.000 0.828 144 L CB 1.491 43.731 42.059 0.301 0.000 1.227 144 L HN 0.503 nan 8.230 nan 0.000 0.415 145 E N 6.148 126.460 120.200 0.188 0.000 2.175 145 E HA 0.465 4.816 4.350 0.003 0.000 0.278 145 E C -0.969 175.743 176.600 0.187 0.000 0.969 145 E CA -0.345 56.151 56.400 0.160 0.000 0.796 145 E CB 2.067 31.915 29.700 0.246 0.000 1.104 145 E HN 0.526 nan 8.360 nan 0.000 0.395 146 I N 3.666 124.292 120.570 0.093 0.000 2.420 146 I HA 0.189 4.361 4.170 0.003 0.000 0.282 146 I C -0.281 175.886 176.117 0.083 0.000 1.019 146 I CA -0.542 60.840 61.300 0.137 0.000 1.130 146 I CB 0.795 38.856 38.000 0.102 0.000 1.262 146 I HN 0.408 nan 8.210 nan 0.000 0.454 147 H N 7.175 126.261 119.070 0.027 0.000 2.517 147 H HA 0.458 5.016 4.556 0.003 0.000 0.317 147 H C -0.863 174.485 175.328 0.033 0.000 1.080 147 H CA -0.360 55.648 56.048 -0.067 0.000 1.301 147 H CB 1.498 31.231 29.762 -0.050 0.000 1.425 147 H HN 0.471 nan 8.280 nan 0.000 0.471 148 F N 0.068 120.041 119.950 0.038 0.000 2.629 148 F HA 0.560 5.088 4.527 0.003 0.000 0.316 148 F C -0.796 175.015 175.800 0.018 0.000 1.081 148 F CA -1.328 56.686 58.000 0.023 0.000 0.954 148 F CB 1.762 40.759 39.000 -0.005 0.000 1.337 148 F HN 0.356 nan 8.300 nan 0.000 0.474 149 E N 1.397 121.783 120.200 0.311 0.000 2.266 149 E HA 0.520 4.872 4.350 0.003 0.000 0.268 149 E C -2.112 174.641 176.600 0.256 0.000 0.879 149 E CA -1.139 55.374 56.400 0.189 0.000 0.762 149 E CB 2.333 32.095 29.700 0.103 0.000 1.199 149 E HN 0.798 nan 8.360 nan 0.000 0.422 150 L N 5.854 127.200 121.223 0.205 0.000 2.268 150 L HA 0.347 4.689 4.340 0.003 0.000 0.289 150 L C -0.844 176.084 176.870 0.096 0.000 1.064 150 L CA -0.078 54.857 54.840 0.159 0.000 0.824 150 L CB 0.330 42.484 42.059 0.159 0.000 1.202 150 L HN 0.607 nan 8.230 nan 0.000 0.433 151 L N 0.000 121.267 121.223 0.074 0.000 2.949 151 L HA 0.000 4.342 4.340 0.003 0.000 0.249 151 L CA 0.000 54.871 54.840 0.052 0.000 0.813 151 L CB 0.000 42.084 42.059 0.041 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502