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 4dfr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFKILERR 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 0.000 176.348 176.300 0.079 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 I N 1.641 122.279 120.570 0.113 0.000 2.493 2 I HA 0.595 4.765 4.170 -0.000 0.000 0.298 2 I C -0.491 175.717 176.117 0.151 0.000 0.998 2 I CA -0.632 60.742 61.300 0.122 0.000 1.137 2 I CB 2.315 40.423 38.000 0.179 0.000 1.310 2 I HN 0.674 nan 8.210 nan 0.000 0.445 3 S N 5.742 121.520 115.700 0.129 0.000 2.521 3 S HA 0.622 5.091 4.470 -0.000 0.000 0.295 3 S C -0.876 173.818 174.600 0.157 0.000 1.098 3 S CA -0.609 57.705 58.200 0.190 0.000 0.999 3 S CB 1.666 65.035 63.200 0.282 0.000 1.034 3 S HN 0.182 nan 8.310 nan 0.000 0.483 4 L N 2.883 124.225 121.223 0.198 0.000 2.289 4 L HA 0.578 4.918 4.340 -0.000 0.000 0.285 4 L C -0.170 176.818 176.870 0.197 0.000 1.049 4 L CA -0.235 54.733 54.840 0.214 0.000 0.804 4 L CB 0.625 42.833 42.059 0.249 0.000 1.195 4 L HN 0.665 nan 8.230 nan 0.000 0.428 5 I N 2.627 123.324 120.570 0.213 0.000 2.406 5 I HA 0.813 4.983 4.170 -0.000 0.000 0.290 5 I C -0.701 175.557 176.117 0.234 0.000 0.999 5 I CA -0.208 61.207 61.300 0.191 0.000 1.124 5 I CB 1.287 39.302 38.000 0.024 0.000 1.289 5 I HN 0.743 nan 8.210 nan 0.000 0.441 6 A N 5.604 128.469 122.820 0.076 0.000 2.572 6 A HA 0.867 5.187 4.320 -0.000 0.000 0.295 6 A C -1.300 176.268 177.584 -0.027 0.000 1.072 6 A CA -0.561 51.476 52.037 -0.001 0.000 0.691 6 A CB 1.559 20.271 19.000 -0.480 0.000 1.291 6 A HN 0.875 nan 8.150 nan 0.000 0.404 7 A N 0.933 123.767 122.820 0.023 0.000 2.274 7 A HA 0.687 5.007 4.320 -0.000 0.000 0.309 7 A C -1.101 176.456 177.584 -0.046 0.000 1.226 7 A CA -0.180 51.842 52.037 -0.024 0.000 0.853 7 A CB -0.002 19.025 19.000 0.045 0.000 1.146 7 A HN 0.820 nan 8.150 nan 0.000 0.518 8 L N 2.104 123.252 121.223 -0.125 0.000 2.381 8 L HA 0.654 4.994 4.340 -0.000 0.000 0.274 8 L C 0.667 177.546 176.870 0.015 0.000 0.988 8 L CA 0.059 54.882 54.840 -0.030 0.000 0.824 8 L CB 1.383 43.376 42.059 -0.110 0.000 1.263 8 L HN 0.853 nan 8.230 nan 0.000 0.410 9 A N 2.948 125.845 122.820 0.127 0.000 2.249 9 A HA 0.659 4.978 4.320 -0.000 0.000 0.281 9 A C -0.002 177.653 177.584 0.118 0.000 1.127 9 A CA -0.527 51.590 52.037 0.133 0.000 0.833 9 A CB 0.382 19.551 19.000 0.282 0.000 1.140 9 A HN 0.403 nan 8.150 nan 0.000 0.502 10 V N 1.509 121.485 119.914 0.104 0.000 2.814 10 V HA 0.048 4.168 4.120 -0.000 0.000 0.307 10 V C 0.345 176.515 176.094 0.127 0.000 1.089 10 V CA 1.594 63.955 62.300 0.102 0.000 1.212 10 V CB 0.059 31.933 31.823 0.086 0.000 0.912 10 V HN 1.001 nan 8.190 nan 0.000 0.497 11 D N 2.921 123.402 120.400 0.135 0.000 3.041 11 D HA -0.203 4.437 4.640 -0.000 0.000 0.220 11 D C 0.861 177.314 176.300 0.256 0.000 1.157 11 D CA 1.101 55.205 54.000 0.175 0.000 0.876 11 D CB -0.789 40.125 40.800 0.190 0.000 1.107 11 D HN 0.920 nan 8.370 nan 0.000 0.422 12 R N -3.173 117.453 120.500 0.211 0.000 3.774 12 R HA -0.192 4.148 4.340 -0.000 0.000 0.320 12 R C -0.124 176.275 176.300 0.165 0.000 1.175 12 R CA 0.671 56.917 56.100 0.244 0.000 0.849 12 R CB -2.338 28.161 30.300 0.332 0.000 1.365 12 R HN 0.205 nan 8.270 nan 0.000 0.502 13 V N 2.413 122.348 119.914 0.036 0.000 2.521 13 V HA 0.077 4.196 4.120 -0.000 0.000 0.286 13 V C 1.810 177.916 176.094 0.020 0.000 1.034 13 V CA 0.947 63.146 62.300 -0.168 0.000 1.045 13 V CB 0.890 32.656 31.823 -0.095 0.000 0.974 13 V HN 0.398 nan 8.190 nan 0.000 0.480 14 I N 2.008 122.581 120.570 0.005 0.000 4.456 14 I HA 0.684 4.854 4.170 -0.000 0.000 0.329 14 I C 0.751 176.925 176.117 0.095 0.000 1.313 14 I CA 0.156 61.542 61.300 0.143 0.000 1.205 14 I CB 0.861 39.033 38.000 0.286 0.000 1.179 14 I HN 0.601 nan 8.210 nan 0.000 0.419 15 G N 1.481 110.278 108.800 -0.005 0.000 2.755 15 G HA2 0.648 4.608 3.960 -0.000 0.000 0.297 15 G HA3 0.648 4.608 3.960 -0.000 0.000 0.297 15 G C -1.480 173.378 174.900 -0.071 0.000 1.441 15 G CA -0.595 44.489 45.100 -0.027 0.000 0.964 15 G HN 0.002 nan 8.290 nan 0.000 0.540 16 M N 0.054 119.605 119.600 -0.081 0.000 2.821 16 M HA 0.395 4.875 4.480 -0.000 0.000 0.304 16 M C 1.115 177.382 176.300 -0.055 0.000 1.233 16 M CA -0.742 54.510 55.300 -0.079 0.000 0.851 16 M CB 2.392 34.924 32.600 -0.114 0.000 1.723 16 M HN 0.640 nan 8.290 nan 0.000 0.493 17 E N 0.297 120.470 120.200 -0.045 0.000 2.208 17 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 17 E C -0.035 176.566 176.600 0.001 0.000 0.988 17 E CA 0.704 57.085 56.400 -0.032 0.000 0.828 17 E CB 0.221 29.907 29.700 -0.024 0.000 0.763 17 E HN 0.424 nan 8.360 nan 0.000 0.478 18 N N -0.221 118.463 118.700 -0.028 0.000 2.906 18 N HA 0.353 5.093 4.740 -0.000 0.000 0.327 18 N C -0.600 174.864 175.510 -0.077 0.000 1.344 18 N CA -0.477 52.553 53.050 -0.033 0.000 0.823 18 N CB 0.577 39.036 38.487 -0.046 0.000 1.351 18 N HN -0.051 nan 8.380 nan 0.000 0.604 19 A N 0.885 123.644 122.820 -0.103 0.000 2.561 19 A HA 0.098 4.418 4.320 -0.000 0.000 0.234 19 A C 0.694 178.112 177.584 -0.276 0.000 1.055 19 A CA 0.089 52.023 52.037 -0.171 0.000 0.756 19 A CB -0.319 18.590 19.000 -0.151 0.000 0.986 19 A HN 0.475 nan 8.150 nan 0.000 0.505 20 M N 3.648 122.970 119.600 -0.465 0.000 2.248 20 M HA 0.139 4.619 4.480 -0.000 0.000 0.345 20 M C -1.930 173.918 176.300 -0.753 0.000 1.243 20 M CA -1.455 53.323 55.300 -0.870 0.000 1.090 20 M CB -0.375 31.242 32.600 -1.638 0.000 1.683 20 M HN 0.446 nan 8.290 nan 0.000 0.450 21 P HA 0.272 nan 4.420 nan 0.000 0.214 21 P C -1.697 175.678 177.300 0.125 0.000 1.849 21 P CA -0.009 62.998 63.100 -0.156 0.000 1.022 21 P CB -0.658 31.007 31.700 -0.058 0.000 1.912 22 W N -0.278 121.046 121.300 0.039 0.000 3.137 22 W HA 0.565 5.225 4.660 -0.000 0.000 0.324 22 W C -1.674 174.871 176.519 0.044 0.000 1.253 22 W CA -1.293 56.117 57.345 0.107 0.000 1.183 22 W CB 0.083 29.514 29.460 -0.048 0.000 1.424 22 W HN -0.154 nan 8.180 nan 0.000 0.566 23 N N 1.752 120.692 118.700 0.400 0.000 2.573 23 N HA 0.468 5.208 4.740 -0.000 0.000 0.262 23 N C -1.724 173.856 175.510 0.117 0.000 1.029 23 N CA -0.480 52.703 53.050 0.221 0.000 0.882 23 N CB 0.687 39.254 38.487 0.134 0.000 1.204 23 N HN 0.658 nan 8.380 nan 0.000 0.519 24 L N 5.125 126.400 121.223 0.087 0.000 2.529 24 L HA 0.424 4.764 4.340 -0.000 0.000 0.246 24 L C -1.483 175.321 176.870 -0.110 0.000 1.394 24 L CA -1.324 53.446 54.840 -0.116 0.000 0.906 24 L CB 1.737 43.584 42.059 -0.354 0.000 1.170 24 L HN 0.284 nan 8.230 nan 0.000 0.501 25 P HA -0.200 nan 4.420 nan 0.000 0.219 25 P C 1.521 178.801 177.300 -0.032 0.000 1.146 25 P CA 1.235 64.319 63.100 -0.027 0.000 0.808 25 P CB 0.471 32.167 31.700 -0.006 0.000 0.779 26 A N 0.562 123.317 122.820 -0.109 0.000 1.908 26 A HA -0.253 4.066 4.320 -0.000 0.000 0.218 26 A C 2.228 179.835 177.584 0.039 0.000 1.181 26 A CA 2.353 54.346 52.037 -0.073 0.000 0.627 26 A CB -1.672 17.262 19.000 -0.110 0.000 0.818 26 A HN 0.177 nan 8.150 nan 0.000 0.445 27 D N -0.305 120.033 120.400 -0.105 0.000 2.097 27 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 27 D C 1.843 178.253 176.300 0.183 0.000 0.989 27 D CA 1.289 55.335 54.000 0.076 0.000 0.827 27 D CB -0.210 40.523 40.800 -0.112 0.000 0.966 27 D HN 0.406 nan 8.370 nan 0.000 0.456 28 L N -0.090 121.190 121.223 0.096 0.000 2.083 28 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 28 L C 2.486 179.461 176.870 0.175 0.000 1.083 28 L CA 1.106 56.029 54.840 0.139 0.000 0.752 28 L CB -0.450 41.639 42.059 0.050 0.000 0.899 28 L HN 0.106 nan 8.230 nan 0.000 0.433 29 A N -0.568 122.326 122.820 0.124 0.000 2.014 29 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 29 A C 2.120 179.763 177.584 0.099 0.000 1.163 29 A CA 0.791 52.880 52.037 0.087 0.000 0.652 29 A CB -0.727 18.317 19.000 0.073 0.000 0.808 29 A HN 0.694 nan 8.150 nan 0.000 0.449 30 W N -0.138 121.089 121.300 -0.121 0.000 2.379 30 W HA -0.212 4.447 4.660 -0.000 0.000 0.307 30 W C 1.769 178.188 176.519 -0.167 0.000 1.200 30 W CA 1.633 58.808 57.345 -0.284 0.000 1.297 30 W CB -0.750 28.324 29.460 -0.642 0.000 1.140 30 W HN 0.366 nan 8.180 nan 0.000 0.507 31 F N 2.382 122.278 119.950 -0.090 0.000 2.043 31 F HA -0.248 4.279 4.527 -0.000 0.000 0.297 31 F C 2.756 178.413 175.800 -0.237 0.000 1.121 31 F CA 3.305 61.203 58.000 -0.171 0.000 1.199 31 F CB -0.878 38.113 39.000 -0.015 0.000 0.968 31 F HN -0.201 nan 8.300 nan 0.000 0.478 32 K N 0.203 120.543 120.400 -0.100 0.000 2.057 32 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 32 K C 2.523 178.937 176.600 -0.311 0.000 1.049 32 K CA 1.411 57.572 56.287 -0.211 0.000 0.931 32 K CB -0.341 32.145 32.500 -0.023 0.000 0.714 32 K HN 0.241 nan 8.250 nan 0.000 0.440 33 R N 0.585 120.906 120.500 -0.298 0.000 2.096 33 R HA -0.143 4.197 4.340 -0.000 0.000 0.240 33 R C 1.354 177.399 176.300 -0.426 0.000 1.139 33 R CA 1.830 57.741 56.100 -0.315 0.000 0.952 33 R CB -0.186 29.937 30.300 -0.295 0.000 0.854 33 R HN 0.265 nan 8.270 nan 0.000 0.436 34 N N -0.537 117.770 118.700 -0.656 0.000 2.398 34 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 34 N C 0.870 175.945 175.510 -0.725 0.000 1.122 34 N CA 1.360 53.940 53.050 -0.783 0.000 0.866 34 N CB 0.680 38.454 38.487 -1.188 0.000 0.970 34 N HN 0.473 nan 8.380 nan 0.000 0.462 35 T N -3.039 111.108 114.554 -0.678 0.000 2.955 35 T HA 0.196 4.546 4.350 -0.000 0.000 0.251 35 T C 0.668 175.131 174.700 -0.396 0.000 1.002 35 T CA -0.385 61.343 62.100 -0.620 0.000 0.970 35 T CB 0.211 68.543 68.868 -0.893 0.000 1.091 35 T HN -0.161 nan 8.240 nan 0.000 0.495 36 L N 3.451 124.474 121.223 -0.333 0.000 2.559 36 L HA 0.166 4.506 4.340 -0.000 0.000 0.282 36 L C 0.080 176.840 176.870 -0.183 0.000 1.232 36 L CA 1.192 55.903 54.840 -0.216 0.000 0.885 36 L CB -0.531 41.420 42.059 -0.179 0.000 1.131 36 L HN 0.313 nan 8.230 nan 0.000 0.498 37 D N 1.930 122.245 120.400 -0.142 0.000 2.911 37 D HA -0.217 4.423 4.640 -0.000 0.000 0.227 37 D C -0.248 175.983 176.300 -0.116 0.000 1.164 37 D CA 1.015 54.947 54.000 -0.113 0.000 0.782 37 D CB -0.694 40.047 40.800 -0.097 0.000 1.094 37 D HN 0.591 nan 8.370 nan 0.000 0.425 38 K N -0.261 120.053 120.400 -0.143 0.000 2.435 38 K HA 0.506 4.826 4.320 -0.000 0.000 0.251 38 K C -2.690 173.832 176.600 -0.131 0.000 0.954 38 K CA -1.712 54.491 56.287 -0.140 0.000 0.820 38 K CB 2.877 35.269 32.500 -0.181 0.000 1.292 38 K HN -0.208 nan 8.250 nan 0.000 0.436 39 P HA 0.047 nan 4.420 nan 0.000 0.280 39 P C -0.547 176.677 177.300 -0.126 0.000 1.244 39 P CA -0.529 62.507 63.100 -0.106 0.000 0.784 39 P CB 0.866 32.516 31.700 -0.084 0.000 0.913 40 V N 2.349 122.190 119.914 -0.122 0.000 2.407 40 V HA 0.518 4.638 4.120 -0.000 0.000 0.278 40 V C -0.119 175.901 176.094 -0.122 0.000 1.037 40 V CA -0.623 61.607 62.300 -0.117 0.000 0.900 40 V CB 0.519 32.292 31.823 -0.083 0.000 0.983 40 V HN 0.291 nan 8.190 nan 0.000 0.459 41 I N 6.970 127.447 120.570 -0.155 0.000 2.437 41 I HA 0.686 4.856 4.170 -0.000 0.000 0.298 41 I C 0.246 176.276 176.117 -0.145 0.000 0.984 41 I CA -0.518 60.677 61.300 -0.176 0.000 1.214 41 I CB 1.805 39.639 38.000 -0.277 0.000 1.365 41 I HN 0.889 nan 8.210 nan 0.000 0.469 42 M N 3.394 122.929 119.600 -0.108 0.000 2.644 42 M HA 0.737 5.217 4.480 -0.000 0.000 0.273 42 M C -0.746 175.531 176.300 -0.037 0.000 1.253 42 M CA -0.723 54.535 55.300 -0.070 0.000 0.852 42 M CB 1.889 34.487 32.600 -0.003 0.000 1.708 42 M HN 0.496 nan 8.290 nan 0.000 0.471 43 G N 0.382 109.178 108.800 -0.006 0.000 2.522 43 G HA2 0.448 4.408 3.960 -0.000 0.000 0.304 43 G HA3 0.448 4.408 3.960 -0.000 0.000 0.304 43 G C 0.101 175.069 174.900 0.113 0.000 1.210 43 G CA -0.692 44.439 45.100 0.053 0.000 0.960 43 G HN 0.974 nan 8.290 nan 0.000 0.497 44 R N -1.368 119.236 120.500 0.173 0.000 2.083 44 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 44 R C 2.126 178.602 176.300 0.293 0.000 1.137 44 R CA 1.756 58.024 56.100 0.279 0.000 0.951 44 R CB -0.583 29.883 30.300 0.277 0.000 0.851 44 R HN 0.814 nan 8.270 nan 0.000 0.434 45 H N -0.394 118.748 119.070 0.120 0.000 2.292 45 H HA -0.158 4.397 4.556 -0.000 0.000 0.292 45 H C 1.567 176.924 175.328 0.048 0.000 1.100 45 H CA 2.473 58.561 56.048 0.066 0.000 1.238 45 H CB -0.025 29.757 29.762 0.033 0.000 1.355 45 H HN 0.254 nan 8.280 nan 0.000 0.484 46 T N 1.190 115.783 114.554 0.064 0.000 2.652 46 T HA -0.214 4.135 4.350 -0.000 0.000 0.267 46 T C 1.786 176.478 174.700 -0.013 0.000 1.039 46 T CA 1.357 63.448 62.100 -0.014 0.000 1.153 46 T CB -0.809 68.073 68.868 0.022 0.000 0.863 46 T HN 0.604 nan 8.240 nan 0.000 0.428 47 W N 2.324 123.571 121.300 -0.089 0.000 2.321 47 W HA -0.205 4.455 4.660 -0.000 0.000 0.306 47 W C 1.630 178.098 176.519 -0.086 0.000 1.217 47 W CA 1.581 58.870 57.345 -0.093 0.000 1.257 47 W CB -0.198 29.204 29.460 -0.097 0.000 1.145 47 W HN 0.434 nan 8.180 nan 0.000 0.509 48 E N 0.010 120.011 120.200 -0.332 0.000 2.274 48 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 48 E C 2.294 178.641 176.600 -0.422 0.000 0.996 48 E CA 1.252 57.382 56.400 -0.450 0.000 0.840 48 E CB -0.213 29.375 29.700 -0.186 0.000 0.772 48 E HN 0.109 nan 8.360 nan 0.000 0.491 49 S N 0.624 116.083 115.700 -0.402 0.000 2.414 49 S HA -0.009 4.461 4.470 -0.000 0.000 0.227 49 S C 1.954 176.377 174.600 -0.296 0.000 1.022 49 S CA 0.508 58.496 58.200 -0.353 0.000 0.958 49 S CB 0.050 63.040 63.200 -0.349 0.000 0.797 49 S HN 0.190 nan 8.310 nan 0.000 0.493 50 I N 0.353 120.733 120.570 -0.317 0.000 2.406 50 I HA 0.057 4.227 4.170 -0.000 0.000 0.249 50 I C 2.211 178.125 176.117 -0.338 0.000 1.122 50 I CA 0.915 62.054 61.300 -0.269 0.000 1.431 50 I CB -0.378 37.509 38.000 -0.189 0.000 1.087 50 I HN 0.481 nan 8.210 nan 0.000 0.424 51 G N 0.927 109.416 108.800 -0.519 0.000 2.399 51 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 51 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 51 G C 0.570 175.181 174.900 -0.480 0.000 1.096 51 G CA 0.279 45.125 45.100 -0.423 0.000 0.650 51 G HN 0.380 nan 8.290 nan 0.000 0.512 52 R N 0.098 120.341 120.500 -0.429 0.000 2.844 52 R HA 0.655 4.995 4.340 -0.000 0.000 0.264 52 R C -3.569 172.716 176.300 -0.025 0.000 1.077 52 R CA -1.725 54.225 56.100 -0.250 0.000 0.953 52 R CB -0.352 29.896 30.300 -0.086 0.000 1.272 52 R HN 0.152 nan 8.270 nan 0.000 0.447 53 P HA 0.285 nan 4.420 nan 0.000 0.276 53 P C -0.485 176.895 177.300 0.133 0.000 1.230 53 P CA -0.308 62.968 63.100 0.294 0.000 0.776 53 P CB 0.490 32.299 31.700 0.181 0.000 0.888 54 L N 6.040 127.340 121.223 0.128 0.000 2.410 54 L HA 0.229 4.569 4.340 -0.000 0.000 0.273 54 L C -1.593 175.302 176.870 0.043 0.000 1.152 54 L CA -1.819 53.072 54.840 0.085 0.000 0.855 54 L CB 0.076 42.209 42.059 0.123 0.000 1.129 54 L HN 0.253 nan 8.230 nan 0.000 0.463 55 P HA -0.017 nan 4.420 nan 0.000 0.263 55 P C 0.669 177.963 177.300 -0.011 0.000 1.195 55 P CA 0.562 63.667 63.100 0.008 0.000 0.762 55 P CB 0.879 32.583 31.700 0.007 0.000 0.799 56 G N 2.574 111.360 108.800 -0.023 0.000 2.136 56 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.242 56 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.242 56 G C 0.146 175.011 174.900 -0.058 0.000 0.989 56 G CA -0.095 44.980 45.100 -0.041 0.000 0.682 56 G HN 0.677 nan 8.290 nan 0.000 0.522 57 R N -1.004 119.463 120.500 -0.054 0.000 2.799 57 R HA 0.596 4.936 4.340 -0.000 0.000 0.270 57 R C -0.484 175.779 176.300 -0.061 0.000 1.010 57 R CA -0.947 55.108 56.100 -0.074 0.000 0.916 57 R CB 1.340 31.593 30.300 -0.078 0.000 1.228 57 R HN 0.116 nan 8.270 nan 0.000 0.469 58 K N 1.355 121.711 120.400 -0.073 0.000 2.253 58 K HA 0.230 4.550 4.320 -0.000 0.000 0.277 58 K C -0.793 175.749 176.600 -0.096 0.000 1.053 58 K CA -0.288 55.953 56.287 -0.077 0.000 0.892 58 K CB 0.638 33.094 32.500 -0.073 0.000 1.102 58 K HN 0.458 nan 8.250 nan 0.000 0.469 59 N N 5.921 124.553 118.700 -0.114 0.000 2.399 59 N HA 0.090 4.830 4.740 -0.000 0.000 0.259 59 N C -0.665 174.697 175.510 -0.246 0.000 1.160 59 N CA 0.173 53.124 53.050 -0.164 0.000 0.946 59 N CB 0.490 38.891 38.487 -0.143 0.000 1.156 59 N HN 0.422 nan 8.380 nan 0.000 0.489 60 I N 3.209 123.631 120.570 -0.247 0.000 2.404 60 I HA 0.357 4.527 4.170 -0.000 0.000 0.293 60 I C -0.560 175.356 176.117 -0.335 0.000 0.992 60 I CA -0.853 60.291 61.300 -0.260 0.000 1.149 60 I CB 1.434 39.346 38.000 -0.146 0.000 1.315 60 I HN 0.190 nan 8.210 nan 0.000 0.446 61 I N 6.972 127.271 120.570 -0.453 0.000 2.418 61 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 61 I C -0.553 175.467 176.117 -0.162 0.000 1.008 61 I CA -1.004 60.021 61.300 -0.458 0.000 1.104 61 I CB 1.421 38.882 38.000 -0.898 0.000 1.264 61 I HN 0.327 nan 8.210 nan 0.000 0.438 62 L N 5.972 127.171 121.223 -0.040 0.000 2.259 62 L HA 0.730 5.070 4.340 -0.000 0.000 0.288 62 L C -0.118 176.809 176.870 0.095 0.000 1.051 62 L CA 0.584 55.459 54.840 0.060 0.000 0.824 62 L CB 0.535 42.662 42.059 0.114 0.000 1.206 62 L HN 0.657 nan 8.230 nan 0.000 0.429 63 S N 1.537 117.316 115.700 0.131 0.000 2.548 63 S HA 0.303 4.773 4.470 -0.000 0.000 0.278 63 S C 0.645 175.314 174.600 0.115 0.000 1.150 63 S CA -0.000 58.291 58.200 0.152 0.000 0.907 63 S CB 1.273 64.631 63.200 0.264 0.000 1.108 63 S HN 0.801 nan 8.310 nan 0.000 0.459 64 S N 3.532 119.285 115.700 0.088 0.000 2.387 64 S HA 0.055 4.525 4.470 -0.000 0.000 0.226 64 S C 0.612 175.233 174.600 0.035 0.000 1.026 64 S CA 0.488 58.721 58.200 0.054 0.000 0.972 64 S CB -0.372 62.852 63.200 0.039 0.000 0.814 64 S HN 0.704 nan 8.310 nan 0.000 0.477 65 Q N 2.560 122.383 119.800 0.039 0.000 2.368 65 Q HA 0.513 4.853 4.340 -0.000 0.000 0.237 65 Q C -2.612 173.348 176.000 -0.068 0.000 0.987 65 Q CA -1.885 53.913 55.803 -0.009 0.000 0.896 65 Q CB 0.297 29.037 28.738 0.002 0.000 1.241 65 Q HN 0.301 nan 8.270 nan 0.000 0.485 66 P HA 0.178 nan 4.420 nan 0.000 0.279 66 P C -0.545 176.376 177.300 -0.632 0.000 1.252 66 P CA -0.570 62.353 63.100 -0.295 0.000 0.811 66 P CB 0.663 32.243 31.700 -0.200 0.000 1.035 67 G N -0.265 107.916 108.800 -1.032 0.000 2.441 67 G HA2 0.280 4.240 3.960 -0.000 0.000 0.243 67 G HA3 0.280 4.240 3.960 -0.000 0.000 0.243 67 G C 0.950 175.254 174.900 -0.993 0.000 1.281 67 G CA 0.100 44.069 45.100 -1.885 0.000 0.854 67 G HN 0.586 nan 8.290 nan 0.000 0.560 68 T N -1.686 112.429 114.554 -0.731 0.000 2.990 68 T HA 0.135 4.485 4.350 -0.000 0.000 0.249 68 T C 0.335 175.097 174.700 0.103 0.000 1.039 68 T CA 0.521 62.542 62.100 -0.132 0.000 1.036 68 T CB 0.378 69.276 68.868 0.050 0.000 0.994 68 T HN 0.438 nan 8.240 nan 0.000 0.489 69 D N 0.117 120.698 120.400 0.303 0.000 2.879 69 D HA 0.252 4.892 4.640 -0.000 0.000 0.236 69 D C -0.399 176.086 176.300 0.307 0.000 1.171 69 D CA -0.387 53.809 54.000 0.326 0.000 0.868 69 D CB 2.285 43.349 40.800 0.440 0.000 1.598 69 D HN -0.090 nan 8.370 nan 0.000 0.497 70 D N 2.023 122.530 120.400 0.178 0.000 2.317 70 D HA -0.013 4.627 4.640 -0.000 0.000 0.211 70 D C 1.261 177.617 176.300 0.093 0.000 0.966 70 D CA 0.432 54.507 54.000 0.126 0.000 0.876 70 D CB 0.508 41.353 40.800 0.074 0.000 0.927 70 D HN 0.379 nan 8.370 nan 0.000 0.519 71 R N 0.600 121.153 120.500 0.089 0.000 2.313 71 R HA 0.071 4.411 4.340 -0.000 0.000 0.199 71 R C 0.869 177.145 176.300 -0.040 0.000 0.958 71 R CA 0.080 56.207 56.100 0.044 0.000 1.047 71 R CB 0.421 30.773 30.300 0.087 0.000 0.955 71 R HN 0.090 nan 8.270 nan 0.000 0.481 72 V N -3.633 116.211 119.914 -0.116 0.000 3.141 72 V HA 0.548 4.667 4.120 -0.000 0.000 0.312 72 V C -0.420 175.471 176.094 -0.339 0.000 1.157 72 V CA -0.932 61.166 62.300 -0.337 0.000 1.041 72 V CB 2.282 33.644 31.823 -0.768 0.000 1.071 72 V HN -0.152 nan 8.190 nan 0.000 0.441 73 T N 1.816 116.144 114.554 -0.377 0.000 2.795 73 T HA 0.557 4.907 4.350 -0.000 0.000 0.282 73 T C -1.127 173.334 174.700 -0.399 0.000 0.980 73 T CA 0.244 62.206 62.100 -0.230 0.000 1.012 73 T CB 0.786 69.580 68.868 -0.123 0.000 0.936 73 T HN 0.706 nan 8.240 nan 0.000 0.457 74 W N 2.807 124.031 121.300 -0.126 0.000 2.469 74 W HA 0.611 5.271 4.660 -0.000 0.000 0.320 74 W C -0.166 176.312 176.519 -0.069 0.000 1.086 74 W CA -0.699 56.576 57.345 -0.118 0.000 1.211 74 W CB 1.121 30.512 29.460 -0.115 0.000 1.298 74 W HN 0.571 nan 8.180 nan 0.000 0.525 75 V N 0.042 120.044 119.914 0.146 0.000 3.040 75 V HA 0.583 4.703 4.120 -0.000 0.000 0.312 75 V C -0.094 176.063 176.094 0.105 0.000 1.115 75 V CA -1.323 61.034 62.300 0.096 0.000 0.998 75 V CB 2.547 34.402 31.823 0.054 0.000 1.042 75 V HN 0.659 nan 8.190 nan 0.000 0.433 76 K N 0.957 121.403 120.400 0.075 0.000 2.438 76 K HA 0.344 4.664 4.320 -0.000 0.000 0.206 76 K C 0.306 176.933 176.600 0.045 0.000 1.081 76 K CA 0.615 56.941 56.287 0.064 0.000 1.053 76 K CB 1.133 33.661 32.500 0.046 0.000 0.908 76 K HN 0.981 nan 8.250 nan 0.000 0.556 77 S N -1.639 114.085 115.700 0.040 0.000 2.595 77 S HA 0.310 4.780 4.470 -0.000 0.000 0.281 77 S C 1.087 175.701 174.600 0.022 0.000 1.117 77 S CA -0.855 57.355 58.200 0.017 0.000 0.873 77 S CB 1.918 65.119 63.200 0.001 0.000 1.108 77 S HN -0.209 nan 8.310 nan 0.000 0.477 78 V N 1.215 121.102 119.914 -0.045 0.000 2.295 78 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 78 V C 1.990 178.056 176.094 -0.047 0.000 1.049 78 V CA 2.319 64.543 62.300 -0.127 0.000 1.024 78 V CB -0.818 30.747 31.823 -0.430 0.000 0.648 78 V HN 0.908 nan 8.190 nan 0.000 0.447 79 D N -0.416 119.959 120.400 -0.042 0.000 2.178 79 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 79 D C 2.181 178.494 176.300 0.021 0.000 0.980 79 D CA 1.034 55.030 54.000 -0.007 0.000 0.842 79 D CB -0.124 40.668 40.800 -0.014 0.000 0.948 79 D HN 0.549 nan 8.370 nan 0.000 0.472 80 E N 0.243 120.460 120.200 0.028 0.000 2.208 80 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 80 E C 2.033 178.662 176.600 0.049 0.000 0.988 80 E CA 0.546 56.966 56.400 0.035 0.000 0.828 80 E CB 0.122 29.843 29.700 0.034 0.000 0.763 80 E HN 0.171 nan 8.360 nan 0.000 0.478 81 A N 1.229 124.098 122.820 0.081 0.000 1.873 81 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 81 A C 2.130 179.783 177.584 0.116 0.000 1.186 81 A CA 0.994 53.098 52.037 0.112 0.000 0.616 81 A CB -0.541 18.593 19.000 0.224 0.000 0.823 81 A HN 0.131 nan 8.150 nan 0.000 0.442 82 I N -0.136 120.515 120.570 0.134 0.000 2.127 82 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 82 I C 2.988 179.140 176.117 0.058 0.000 1.075 82 I CA 1.286 62.654 61.300 0.112 0.000 1.334 82 I CB -0.490 37.578 38.000 0.113 0.000 1.040 82 I HN 0.365 nan 8.210 nan 0.000 0.405 83 A N 0.735 123.582 122.820 0.045 0.000 1.972 83 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 83 A C 2.452 180.047 177.584 0.017 0.000 1.169 83 A CA 1.744 53.797 52.037 0.026 0.000 0.635 83 A CB -0.731 18.283 19.000 0.022 0.000 0.810 83 A HN 0.470 nan 8.150 nan 0.000 0.446 84 A N -1.627 121.204 122.820 0.018 0.000 2.172 84 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 84 A C 2.049 179.628 177.584 -0.009 0.000 1.154 84 A CA 1.384 53.422 52.037 0.002 0.000 0.701 84 A CB -0.938 18.061 19.000 -0.002 0.000 0.789 84 A HN 0.589 nan 8.150 nan 0.000 0.465 85 C N -2.112 117.186 119.300 -0.003 0.000 2.485 85 C HA 0.455 4.915 4.460 -0.000 0.000 0.278 85 C C 1.941 176.924 174.990 -0.011 0.000 1.356 85 C CA 0.527 59.537 59.018 -0.014 0.000 1.747 85 C CB -1.126 26.613 27.740 -0.002 0.000 2.001 85 C HN 1.037 nan 8.230 nan 0.000 0.501 86 G N 0.650 109.450 108.800 -0.001 0.000 2.499 86 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.232 86 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.232 86 G C -1.346 173.555 174.900 0.001 0.000 1.251 86 G CA 0.100 45.199 45.100 -0.002 0.000 0.917 86 G HN 0.352 nan 8.290 nan 0.000 0.580 87 D N 1.271 121.668 120.400 -0.004 0.000 2.479 87 D HA 0.505 5.145 4.640 -0.000 0.000 0.247 87 D C 0.262 176.556 176.300 -0.010 0.000 1.119 87 D CA 0.559 54.557 54.000 -0.003 0.000 0.922 87 D CB 1.241 42.039 40.800 -0.003 0.000 1.014 87 D HN 1.165 nan 8.370 nan 0.000 0.510 88 V N 0.171 120.079 119.914 -0.010 0.000 2.789 88 V HA 0.600 4.720 4.120 -0.000 0.000 0.311 88 V C -1.813 174.275 176.094 -0.010 0.000 1.073 88 V CA -1.644 60.645 62.300 -0.018 0.000 0.921 88 V CB 2.204 34.009 31.823 -0.029 0.000 1.009 88 V HN 0.057 nan 8.190 nan 0.000 0.426 89 P HA 0.076 nan 4.420 nan 0.000 0.221 89 P C 0.171 177.470 177.300 -0.001 0.000 1.150 89 P CA 0.999 64.095 63.100 -0.007 0.000 0.800 89 P CB 0.490 32.183 31.700 -0.012 0.000 0.787 90 E N -0.543 119.647 120.200 -0.017 0.000 2.304 90 E HA 0.462 4.812 4.350 -0.000 0.000 0.277 90 E C -1.310 175.265 176.600 -0.041 0.000 0.898 90 E CA -0.682 55.711 56.400 -0.011 0.000 0.764 90 E CB 1.724 31.413 29.700 -0.018 0.000 1.216 90 E HN -0.122 nan 8.360 nan 0.000 0.419 91 I N 3.908 124.460 120.570 -0.030 0.000 2.377 91 I HA 0.326 4.496 4.170 -0.000 0.000 0.293 91 I C -0.273 175.793 176.117 -0.085 0.000 0.987 91 I CA -0.895 60.370 61.300 -0.059 0.000 1.185 91 I CB 1.425 39.407 38.000 -0.029 0.000 1.341 91 I HN 0.389 nan 8.210 nan 0.000 0.455 92 M N 6.467 125.986 119.600 -0.136 0.000 2.088 92 M HA 0.361 4.841 4.480 -0.000 0.000 0.346 92 M C -0.613 175.595 176.300 -0.155 0.000 1.111 92 M CA -0.690 54.514 55.300 -0.158 0.000 1.017 92 M CB 1.105 33.558 32.600 -0.245 0.000 1.568 92 M HN 0.151 nan 8.290 nan 0.000 0.445 93 V N 5.742 125.585 119.914 -0.118 0.000 2.432 93 V HA 0.309 4.429 4.120 -0.000 0.000 0.275 93 V C 1.182 177.294 176.094 0.032 0.000 1.043 93 V CA -0.241 61.966 62.300 -0.156 0.000 0.925 93 V CB 1.349 33.027 31.823 -0.242 0.000 0.985 93 V HN 0.908 nan 8.190 nan 0.000 0.466 94 I N 1.939 122.538 120.570 0.049 0.000 4.082 94 I HA 0.754 4.923 4.170 -0.000 0.000 0.337 94 I C 0.706 176.876 176.117 0.089 0.000 1.352 94 I CA 0.458 61.874 61.300 0.192 0.000 1.097 94 I CB 0.389 38.555 38.000 0.275 0.000 1.048 94 I HN 0.792 nan 8.210 nan 0.000 0.393 95 G N 0.489 109.071 108.800 -0.363 0.000 2.434 95 G HA2 0.168 4.128 3.960 -0.000 0.000 0.671 95 G HA3 0.168 4.128 3.960 -0.000 0.000 0.671 95 G C -0.136 174.533 174.900 -0.385 0.000 1.280 95 G CA -0.579 44.023 45.100 -0.831 0.000 0.975 95 G HN 0.556 nan 8.290 nan 0.000 0.510 96 G N -1.032 107.607 108.800 -0.269 0.000 2.666 96 G HA2 0.600 4.560 3.960 -0.000 0.000 0.207 96 G HA3 0.600 4.560 3.960 -0.000 0.000 0.207 96 G C 1.692 176.397 174.900 -0.325 0.000 1.481 96 G CA 1.019 45.981 45.100 -0.231 0.000 1.071 96 G HN 1.954 nan 8.290 nan 0.000 0.572 97 G N -0.330 108.488 108.800 0.030 0.000 2.574 97 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 97 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 97 G C 1.820 176.784 174.900 0.107 0.000 1.173 97 G CA 0.913 46.107 45.100 0.158 0.000 0.772 97 G HN 0.386 nan 8.290 nan 0.000 0.585 98 R N -0.224 120.307 120.500 0.051 0.000 2.153 98 R HA 0.084 4.424 4.340 -0.000 0.000 0.218 98 R C 2.726 179.066 176.300 0.067 0.000 1.072 98 R CA 0.641 56.775 56.100 0.057 0.000 0.990 98 R CB -0.615 29.713 30.300 0.047 0.000 0.889 98 R HN 0.378 nan 8.270 nan 0.000 0.452 99 V N 0.446 120.376 119.914 0.027 0.000 2.343 99 V HA -0.260 3.859 4.120 -0.000 0.000 0.247 99 V C 1.965 178.178 176.094 0.199 0.000 1.051 99 V CA 1.619 63.973 62.300 0.091 0.000 1.036 99 V CB -0.622 31.163 31.823 -0.063 0.000 0.654 99 V HN 0.165 nan 8.190 nan 0.000 0.451 100 Y N 0.901 121.271 120.300 0.117 0.000 2.242 100 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 100 Y C 2.567 178.481 175.900 0.023 0.000 1.137 100 Y CA 1.045 59.175 58.100 0.050 0.000 1.181 100 Y CB -0.690 37.707 38.460 -0.105 0.000 0.989 100 Y HN 0.400 nan 8.280 nan 0.000 0.527 101 E N -0.275 120.017 120.200 0.153 0.000 2.118 101 E HA -0.258 4.091 4.350 -0.000 0.000 0.195 101 E C 2.031 178.687 176.600 0.093 0.000 0.992 101 E CA 1.342 57.791 56.400 0.082 0.000 0.804 101 E CB -0.226 29.511 29.700 0.061 0.000 0.741 101 E HN 0.624 nan 8.360 nan 0.000 0.458 102 Q N -0.455 119.410 119.800 0.109 0.000 2.123 102 Q HA -0.085 4.255 4.340 -0.000 0.000 0.199 102 Q C 1.765 177.749 176.000 -0.027 0.000 0.966 102 Q CA 1.006 56.813 55.803 0.007 0.000 0.845 102 Q CB 0.016 28.735 28.738 -0.031 0.000 0.907 102 Q HN 0.301 nan 8.270 nan 0.000 0.439 103 F N -0.210 119.785 119.950 0.075 0.000 2.512 103 F HA -0.084 4.443 4.527 -0.000 0.000 0.296 103 F C 1.910 177.781 175.800 0.118 0.000 1.110 103 F CA -0.058 58.001 58.000 0.097 0.000 1.446 103 F CB -0.073 38.993 39.000 0.111 0.000 1.092 103 F HN 0.049 nan 8.300 nan 0.000 0.554 104 L N 2.378 123.769 121.223 0.279 0.000 1.976 104 L HA -0.209 4.131 4.340 -0.000 0.000 0.223 104 L C -0.314 176.693 176.870 0.228 0.000 1.081 104 L CA 2.384 57.354 54.840 0.217 0.000 0.784 104 L CB -1.800 40.337 42.059 0.130 0.000 0.896 104 L HN -0.045 nan 8.230 nan 0.000 0.438 105 P HA -0.168 nan 4.420 nan 0.000 0.228 105 P C 0.870 178.253 177.300 0.137 0.000 1.151 105 P CA 1.379 64.566 63.100 0.144 0.000 0.770 105 P CB -0.064 31.688 31.700 0.087 0.000 0.786 106 K N -0.299 120.195 120.400 0.156 0.000 2.361 106 K HA 0.201 4.521 4.320 -0.000 0.000 0.196 106 K C 1.206 177.923 176.600 0.196 0.000 1.039 106 K CA -0.043 56.337 56.287 0.156 0.000 1.001 106 K CB 0.087 32.683 32.500 0.160 0.000 0.795 106 K HN 0.065 nan 8.250 nan 0.000 0.495 107 A N 1.343 124.318 122.820 0.258 0.000 2.440 107 A HA 0.062 4.382 4.320 -0.000 0.000 0.251 107 A C 0.642 178.417 177.584 0.319 0.000 1.089 107 A CA -0.202 52.014 52.037 0.298 0.000 0.779 107 A CB 0.544 19.749 19.000 0.342 0.000 1.022 107 A HN 0.048 nan 8.150 nan 0.000 0.492 108 Q N 0.232 120.197 119.800 0.275 0.000 2.378 108 Q HA 0.202 4.542 4.340 -0.000 0.000 0.216 108 Q C 0.157 176.379 176.000 0.371 0.000 0.892 108 Q CA 0.897 56.836 55.803 0.227 0.000 0.931 108 Q CB 0.462 29.278 28.738 0.131 0.000 1.086 108 Q HN 0.766 nan 8.270 nan 0.000 0.528 109 K N 0.017 120.655 120.400 0.396 0.000 2.542 109 K HA 0.521 4.841 4.320 -0.000 0.000 0.259 109 K C -1.657 175.012 176.600 0.113 0.000 0.932 109 K CA -0.377 56.060 56.287 0.250 0.000 0.820 109 K CB 1.374 33.943 32.500 0.114 0.000 1.345 109 K HN -0.072 nan 8.250 nan 0.000 0.432 110 L N 4.070 125.234 121.223 -0.098 0.000 2.381 110 L HA 0.500 4.840 4.340 -0.000 0.000 0.274 110 L C -1.457 175.332 176.870 -0.134 0.000 0.988 110 L CA -1.034 53.690 54.840 -0.193 0.000 0.824 110 L CB 1.345 43.057 42.059 -0.578 0.000 1.263 110 L HN 0.592 nan 8.230 nan 0.000 0.410 111 Y N 3.971 124.242 120.300 -0.048 0.000 2.338 111 Y HA 0.592 5.142 4.550 -0.000 0.000 0.328 111 Y C -0.300 175.661 175.900 0.100 0.000 0.965 111 Y CA -0.773 57.402 58.100 0.126 0.000 1.208 111 Y CB 1.356 39.875 38.460 0.099 0.000 1.132 111 Y HN 0.339 nan 8.280 nan 0.000 0.469 112 L N 3.492 124.821 121.223 0.176 0.000 2.341 112 L HA 0.692 5.032 4.340 -0.000 0.000 0.278 112 L C -0.308 176.531 176.870 -0.050 0.000 1.005 112 L CA -0.706 54.069 54.840 -0.109 0.000 0.818 112 L CB 2.100 43.892 42.059 -0.445 0.000 1.259 112 L HN 0.476 nan 8.230 nan 0.000 0.418 113 T N 1.117 115.588 114.554 -0.138 0.000 2.772 113 T HA 0.360 4.710 4.350 -0.000 0.000 0.288 113 T C -0.412 174.107 174.700 -0.301 0.000 0.994 113 T CA -0.555 61.475 62.100 -0.116 0.000 0.951 113 T CB 0.369 69.230 68.868 -0.012 0.000 0.933 113 T HN 0.321 nan 8.240 nan 0.000 0.447 114 H N 3.496 122.504 119.070 -0.103 0.000 2.604 114 H HA 0.397 4.953 4.556 -0.000 0.000 0.306 114 H C -0.088 175.157 175.328 -0.138 0.000 1.075 114 H CA -0.223 55.767 56.048 -0.097 0.000 1.357 114 H CB 0.843 30.576 29.762 -0.050 0.000 1.426 114 H HN 0.478 nan 8.280 nan 0.000 0.470 115 I N 2.278 122.788 120.570 -0.100 0.000 2.441 115 I HA -0.003 4.167 4.170 -0.000 0.000 0.295 115 I C 0.473 176.549 176.117 -0.067 0.000 0.994 115 I CA -0.690 60.490 61.300 -0.200 0.000 1.144 115 I CB 1.663 39.302 38.000 -0.602 0.000 1.314 115 I HN 0.443 nan 8.210 nan 0.000 0.445 116 D N 6.021 126.416 120.400 -0.008 0.000 2.558 116 D HA 0.429 5.068 4.640 -0.000 0.000 0.221 116 D C -0.591 175.767 176.300 0.096 0.000 1.143 116 D CA 0.025 54.065 54.000 0.067 0.000 1.010 116 D CB 0.238 41.101 40.800 0.106 0.000 1.068 116 D HN 0.563 nan 8.370 nan 0.000 0.511 117 A N 2.960 125.800 122.820 0.035 0.000 2.343 117 A HA 0.495 4.815 4.320 -0.000 0.000 0.308 117 A C -0.290 177.354 177.584 0.100 0.000 1.092 117 A CA -0.771 51.294 52.037 0.047 0.000 0.751 117 A CB 1.298 20.229 19.000 -0.116 0.000 1.203 117 A HN 0.325 nan 8.150 nan 0.000 0.452 118 E N 1.687 121.958 120.200 0.118 0.000 2.114 118 E HA 0.506 4.856 4.350 -0.000 0.000 0.266 118 E C -1.005 175.650 176.600 0.092 0.000 0.896 118 E CA -0.284 56.175 56.400 0.097 0.000 0.750 118 E CB 1.621 31.373 29.700 0.086 0.000 1.121 118 E HN 0.684 nan 8.360 nan 0.000 0.413 119 V N 0.450 120.413 119.914 0.081 0.000 3.007 119 V HA 0.474 4.594 4.120 -0.000 0.000 0.311 119 V C -0.342 175.783 176.094 0.052 0.000 1.120 119 V CA -1.110 61.223 62.300 0.055 0.000 0.980 119 V CB 2.050 33.893 31.823 0.032 0.000 1.033 119 V HN 0.563 nan 8.190 nan 0.000 0.429 120 E N 1.304 121.526 120.200 0.037 0.000 2.130 120 E HA 0.606 4.956 4.350 -0.000 0.000 0.284 120 E C 0.041 176.662 176.600 0.035 0.000 1.018 120 E CA 0.051 56.482 56.400 0.052 0.000 0.817 120 E CB 1.233 30.958 29.700 0.041 0.000 1.078 120 E HN 1.126 nan 8.360 nan 0.000 0.396 121 G N 3.261 112.092 108.800 0.051 0.000 2.735 121 G HA2 0.136 4.096 3.960 -0.000 0.000 0.301 121 G HA3 0.136 4.096 3.960 -0.000 0.000 0.301 121 G C -0.131 174.804 174.900 0.059 0.000 1.279 121 G CA -0.321 44.767 45.100 -0.019 0.000 1.019 121 G HN 0.540 nan 8.290 nan 0.000 0.497 122 D N -1.523 118.884 120.400 0.012 0.000 2.369 122 D HA 0.154 4.794 4.640 -0.000 0.000 0.231 122 D C 1.300 177.670 176.300 0.117 0.000 0.967 122 D CA 1.190 55.221 54.000 0.051 0.000 0.905 122 D CB 0.536 41.331 40.800 -0.009 0.000 1.044 122 D HN 0.524 nan 8.370 nan 0.000 0.487 123 T N -2.024 112.548 114.554 0.030 0.000 2.893 123 T HA 0.518 4.868 4.350 -0.000 0.000 0.291 123 T C -0.691 173.967 174.700 -0.070 0.000 1.028 123 T CA -0.889 61.274 62.100 0.105 0.000 0.995 123 T CB 2.033 70.952 68.868 0.085 0.000 1.051 123 T HN -0.027 nan 8.240 nan 0.000 0.470 124 H N 0.449 119.604 119.070 0.142 0.000 2.747 124 H HA 0.429 4.985 4.556 -0.000 0.000 0.371 124 H C -1.170 174.298 175.328 0.233 0.000 1.161 124 H CA -0.632 55.525 56.048 0.182 0.000 1.167 124 H CB 2.003 31.846 29.762 0.135 0.000 1.732 124 H HN 0.597 nan 8.280 nan 0.000 0.544 125 F N 3.722 123.796 119.950 0.205 0.000 2.459 125 F HA 0.187 4.714 4.527 -0.000 0.000 0.346 125 F C -1.906 174.009 175.800 0.192 0.000 1.128 125 F CA -1.812 56.279 58.000 0.152 0.000 1.268 125 F CB 0.617 39.635 39.000 0.030 0.000 1.161 125 F HN 0.303 nan 8.300 nan 0.000 0.583 126 P HA 0.013 nan 4.420 nan 0.000 0.272 126 P C -1.047 176.320 177.300 0.112 0.000 1.223 126 P CA -0.211 62.840 63.100 -0.082 0.000 0.784 126 P CB 0.485 32.086 31.700 -0.165 0.000 0.923 127 D N 1.107 121.589 120.400 0.137 0.000 2.417 127 D HA 0.073 4.713 4.640 -0.000 0.000 0.250 127 D C -0.415 176.026 176.300 0.235 0.000 1.166 127 D CA 0.383 54.479 54.000 0.160 0.000 0.881 127 D CB -0.151 40.699 40.800 0.083 0.000 1.164 127 D HN 0.256 nan 8.370 nan 0.000 0.467 128 Y N -0.400 119.991 120.300 0.152 0.000 2.621 128 Y HA 0.543 5.093 4.550 -0.000 0.000 0.334 128 Y C -0.220 175.814 175.900 0.223 0.000 1.074 128 Y CA -1.309 56.914 58.100 0.205 0.000 1.149 128 Y CB 0.657 39.209 38.460 0.152 0.000 1.302 128 Y HN 0.082 nan 8.280 nan 0.000 0.501 129 E N 3.318 123.733 120.200 0.358 0.000 2.046 129 E HA 0.270 4.620 4.350 -0.000 0.000 0.279 129 E C -2.191 174.640 176.600 0.385 0.000 0.989 129 E CA -2.216 54.325 56.400 0.235 0.000 0.798 129 E CB 1.008 30.840 29.700 0.220 0.000 1.086 129 E HN 0.690 nan 8.360 nan 0.000 0.399 130 P HA -0.035 nan 4.420 nan 0.000 0.226 130 P C 0.926 178.375 177.300 0.248 0.000 1.153 130 P CA 1.568 64.805 63.100 0.229 0.000 0.777 130 P CB 0.081 31.786 31.700 0.009 0.000 0.794 131 D N 0.117 120.615 120.400 0.164 0.000 2.347 131 D HA -0.083 4.557 4.640 -0.000 0.000 0.213 131 D C 1.250 177.610 176.300 0.101 0.000 0.985 131 D CA 0.505 54.571 54.000 0.109 0.000 0.879 131 D CB -0.696 40.140 40.800 0.059 0.000 0.919 131 D HN 0.073 nan 8.370 nan 0.000 0.526 132 D N -1.381 119.092 120.400 0.123 0.000 2.328 132 D HA 0.175 4.815 4.640 -0.000 0.000 0.221 132 D C -0.657 175.412 176.300 -0.386 0.000 1.072 132 D CA -0.050 53.887 54.000 -0.106 0.000 0.850 132 D CB 0.074 40.779 40.800 -0.159 0.000 0.922 132 D HN 0.632 nan 8.370 nan 0.000 0.516 133 W N 0.739 122.115 121.300 0.126 0.000 2.844 133 W HA 0.355 5.014 4.660 -0.000 0.000 0.340 133 W C -0.006 176.569 176.519 0.094 0.000 1.093 133 W CA -0.987 56.428 57.345 0.117 0.000 1.212 133 W CB 1.390 30.948 29.460 0.164 0.000 1.422 133 W HN -0.349 nan 8.180 nan 0.000 0.515 134 E N 1.399 121.779 120.200 0.301 0.000 2.158 134 E HA 0.386 4.736 4.350 -0.000 0.000 0.271 134 E C -0.706 176.017 176.600 0.204 0.000 0.911 134 E CA -0.494 56.019 56.400 0.189 0.000 0.767 134 E CB 1.547 31.317 29.700 0.117 0.000 1.120 134 E HN 0.242 nan 8.360 nan 0.000 0.405 135 S N 3.182 118.981 115.700 0.165 0.000 2.488 135 S HA 0.086 4.556 4.470 -0.000 0.000 0.278 135 S C 0.738 175.415 174.600 0.129 0.000 1.259 135 S CA -0.353 57.934 58.200 0.145 0.000 1.061 135 S CB 0.619 63.885 63.200 0.109 0.000 0.910 135 S HN 0.520 nan 8.310 nan 0.000 0.491 136 V N 3.614 123.616 119.914 0.147 0.000 3.578 136 V HA 0.593 4.712 4.120 -0.000 0.000 0.290 136 V C -0.206 176.041 176.094 0.255 0.000 1.376 136 V CA -0.203 62.190 62.300 0.155 0.000 1.083 136 V CB -0.829 31.068 31.823 0.123 0.000 0.911 136 V HN 0.706 nan 8.190 nan 0.000 0.433 137 F N -0.092 119.908 119.950 0.083 0.000 2.669 137 F HA 0.697 5.224 4.527 -0.000 0.000 0.315 137 F C -1.080 174.788 175.800 0.114 0.000 1.109 137 F CA -0.252 57.813 58.000 0.108 0.000 1.028 137 F CB 1.477 40.571 39.000 0.156 0.000 1.287 137 F HN -0.099 nan 8.300 nan 0.000 0.452 138 S N 4.083 119.417 115.700 -0.609 0.000 2.546 138 S HA 0.629 5.099 4.470 -0.000 0.000 0.272 138 S C -1.872 172.347 174.600 -0.635 0.000 1.140 138 S CA -0.365 57.589 58.200 -0.409 0.000 0.920 138 S CB 1.524 64.614 63.200 -0.183 0.000 1.083 138 S HN 0.826 nan 8.310 nan 0.000 0.476 139 E N 3.440 123.430 120.200 -0.351 0.000 2.307 139 E HA 0.381 4.731 4.350 -0.000 0.000 0.280 139 E C -1.951 174.518 176.600 -0.219 0.000 0.900 139 E CA -0.486 55.760 56.400 -0.256 0.000 0.790 139 E CB 0.987 30.649 29.700 -0.063 0.000 1.261 139 E HN 0.480 nan 8.360 nan 0.000 0.405 140 F N 4.203 123.888 119.950 -0.441 0.000 2.458 140 F HA 0.529 5.056 4.527 -0.000 0.000 0.330 140 F C -0.792 174.538 175.800 -0.784 0.000 1.082 140 F CA -0.231 57.475 58.000 -0.491 0.000 0.995 140 F CB 1.051 39.841 39.000 -0.350 0.000 1.170 140 F HN 0.462 nan 8.300 nan 0.000 0.478 141 H N 3.380 121.492 119.070 -1.596 0.000 2.865 141 H HA 0.229 4.785 4.556 -0.000 0.000 0.362 141 H C -1.072 173.284 175.328 -1.619 0.000 1.114 141 H CA -0.869 54.355 56.048 -1.373 0.000 1.208 141 H CB 1.882 30.786 29.762 -1.430 0.000 1.727 141 H HN 0.516 nan 8.280 nan 0.000 0.534 142 D N 0.922 120.894 120.400 -0.714 0.000 2.358 142 D HA 0.271 4.911 4.640 -0.000 0.000 0.244 142 D C 0.606 176.766 176.300 -0.232 0.000 1.163 142 D CA -0.342 53.418 54.000 -0.401 0.000 0.945 142 D CB 1.127 41.863 40.800 -0.107 0.000 1.152 142 D HN 0.618 nan 8.370 nan 0.000 0.451 143 A N 1.153 123.910 122.820 -0.105 0.000 2.507 143 A HA 0.310 4.630 4.320 -0.000 0.000 0.235 143 A C 0.212 177.791 177.584 -0.007 0.000 1.070 143 A CA 0.194 52.225 52.037 -0.010 0.000 0.768 143 A CB 0.102 19.089 19.000 -0.022 0.000 1.011 143 A HN 0.668 nan 8.150 nan 0.000 0.502 144 D N -1.048 119.362 120.400 0.018 0.000 2.895 144 D HA 0.508 5.147 4.640 -0.000 0.000 0.320 144 D C 0.589 176.897 176.300 0.014 0.000 1.249 144 D CA 0.096 54.105 54.000 0.014 0.000 0.997 144 D CB 0.492 41.307 40.800 0.025 0.000 1.430 144 D HN 0.517 nan 8.370 nan 0.000 0.558 145 A N -1.074 121.754 122.820 0.014 0.000 2.125 145 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 145 A C 1.647 179.239 177.584 0.014 0.000 1.156 145 A CA 1.526 53.570 52.037 0.011 0.000 0.671 145 A CB -0.608 18.399 19.000 0.012 0.000 0.794 145 A HN 0.489 nan 8.150 nan 0.000 0.459 146 Q N -1.090 118.721 119.800 0.020 0.000 2.245 146 Q HA 0.153 4.493 4.340 -0.000 0.000 0.236 146 Q C -0.706 175.305 176.000 0.018 0.000 0.842 146 Q CA -0.152 55.661 55.803 0.018 0.000 0.945 146 Q CB 0.585 29.334 28.738 0.017 0.000 1.122 146 Q HN 0.542 nan 8.270 nan 0.000 0.506 147 N N 0.589 119.305 118.700 0.027 0.000 2.442 147 N HA 0.069 4.809 4.740 -0.000 0.000 0.274 147 N C 0.268 175.806 175.510 0.046 0.000 1.002 147 N CA 0.077 53.143 53.050 0.028 0.000 0.910 147 N CB 1.937 40.456 38.487 0.053 0.000 1.244 147 N HN 0.041 nan 8.380 nan 0.000 0.492 148 S N 1.199 116.938 115.700 0.064 0.000 2.447 148 S HA -0.059 4.411 4.470 -0.000 0.000 0.233 148 S C 0.285 174.794 174.600 -0.152 0.000 1.006 148 S CA 0.955 59.150 58.200 -0.009 0.000 0.957 148 S CB -0.127 63.135 63.200 0.103 0.000 0.773 148 S HN 0.619 nan 8.310 nan 0.000 0.507 149 H N 0.693 119.780 119.070 0.029 0.000 2.928 149 H HA 0.611 5.167 4.556 -0.000 0.000 0.371 149 H C -0.368 174.982 175.328 0.037 0.000 1.186 149 H CA -0.304 55.756 56.048 0.021 0.000 1.134 149 H CB 1.720 31.478 29.762 -0.006 0.000 1.824 149 H HN 0.263 nan 8.280 nan 0.000 0.554 150 S N 1.191 116.948 115.700 0.095 0.000 2.585 150 S HA 0.426 4.896 4.470 -0.000 0.000 0.273 150 S C -0.771 173.779 174.600 -0.083 0.000 1.339 150 S CA -0.414 57.709 58.200 -0.128 0.000 1.028 150 S CB 0.187 63.282 63.200 -0.175 0.000 0.906 150 S HN 0.641 nan 8.310 nan 0.000 0.528 151 Y N -1.269 118.766 120.300 -0.442 0.000 2.581 151 Y HA 0.753 5.303 4.550 -0.000 0.000 0.337 151 Y C -0.802 174.788 175.900 -0.517 0.000 1.108 151 Y CA -1.681 56.146 58.100 -0.454 0.000 1.033 151 Y CB 0.589 38.713 38.460 -0.560 0.000 1.318 151 Y HN 0.909 nan 8.280 nan 0.000 0.459 152 C N 3.214 122.359 119.300 -0.258 0.000 2.626 152 C HA 0.789 5.249 4.460 -0.000 0.000 0.310 152 C C -1.353 173.467 174.990 -0.284 0.000 1.191 152 C CA -0.828 58.017 59.018 -0.288 0.000 1.517 152 C CB 0.068 27.828 27.740 0.033 0.000 2.102 152 C HN 0.669 nan 8.230 nan 0.000 0.479 153 F N 4.390 124.258 119.950 -0.137 0.000 2.420 153 F HA 0.562 5.089 4.527 -0.000 0.000 0.352 153 F C 0.731 176.489 175.800 -0.070 0.000 1.108 153 F CA -0.182 57.606 58.000 -0.353 0.000 1.162 153 F CB 0.711 39.245 39.000 -0.778 0.000 1.118 153 F HN 0.407 nan 8.300 nan 0.000 0.510 154 K N 4.498 125.054 120.400 0.260 0.000 2.422 154 K HA 0.709 5.029 4.320 -0.000 0.000 0.251 154 K C -1.186 175.623 176.600 0.348 0.000 0.933 154 K CA -0.765 55.701 56.287 0.298 0.000 0.798 154 K CB 3.069 35.692 32.500 0.204 0.000 1.238 154 K HN 0.459 nan 8.250 nan 0.000 0.428 155 I N 3.250 124.009 120.570 0.315 0.000 2.509 155 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 155 I C -0.758 175.404 176.117 0.076 0.000 1.020 155 I CA -0.912 60.436 61.300 0.080 0.000 1.088 155 I CB 1.454 39.440 38.000 -0.025 0.000 1.267 155 I HN 0.287 nan 8.210 nan 0.000 0.430 156 L N 5.582 126.808 121.223 0.005 0.000 2.381 156 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 156 L C -0.715 176.298 176.870 0.238 0.000 0.997 156 L CA -0.653 54.273 54.840 0.143 0.000 0.818 156 L CB 2.281 44.385 42.059 0.075 0.000 1.310 156 L HN 0.566 nan 8.230 nan 0.000 0.416 157 E N 2.131 122.543 120.200 0.352 0.000 2.234 157 E HA 0.347 4.697 4.350 -0.000 0.000 0.266 157 E C -0.994 175.753 176.600 0.244 0.000 0.877 157 E CA -0.944 55.631 56.400 0.292 0.000 0.758 157 E CB 2.976 32.755 29.700 0.132 0.000 1.170 157 E HN 0.378 nan 8.360 nan 0.000 0.415 158 R N 2.902 123.372 120.500 -0.051 0.000 2.522 158 R HA 0.061 4.401 4.340 -0.000 0.000 0.284 158 R C 0.098 176.218 176.300 -0.300 0.000 1.032 158 R CA 0.457 56.163 56.100 -0.657 0.000 1.049 158 R CB 0.458 30.385 30.300 -0.622 0.000 0.956 158 R HN 0.445 nan 8.270 nan 0.000 0.422 159 R N 0.000 120.285 120.500 -0.358 0.000 2.786 159 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 159 R CA 0.000 56.010 56.100 -0.151 0.000 0.921 159 R CB 0.000 30.229 30.300 -0.118 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535