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 3ed0_1_B DATA FIRST_RESID 10 DATA SEQUENCE SQFFIEHILQ ILPHRYPMLL VDRITELQAN QKIVAYKNIT FNEDVFNGHF DATA SEQUENCE PNKPIFPGVL IVEGMAQSGG FLAFTSLWGF DPEIAKTKIV YFMTIDKVKF DATA SEQUENCE RIPVTPGDRL EYHLEVLKHK GMIWQVGGTA QVDGKVVAEA ELKAMIAERE 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.525 174.600 -0.125 0.000 1.055 10 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 10 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 11 Q N 0.318 119.884 119.800 -0.390 0.000 2.333 11 Q HA 0.665 5.005 4.340 -0.001 0.000 0.267 11 Q C -1.984 173.599 176.000 -0.695 0.000 1.012 11 Q CA -0.571 55.004 55.803 -0.380 0.000 0.824 11 Q CB 0.993 29.552 28.738 -0.300 0.000 1.290 11 Q HN 0.318 nan 8.270 nan 0.000 0.449 12 F N 2.625 122.346 119.950 -0.382 0.000 2.540 12 F HA 0.524 5.051 4.527 -0.001 0.000 0.317 12 F C -0.673 174.941 175.800 -0.310 0.000 1.104 12 F CA -0.621 57.221 58.000 -0.263 0.000 0.913 12 F CB 1.144 40.045 39.000 -0.165 0.000 1.170 12 F HN 0.450 nan 8.300 nan 0.000 0.450 13 F N 1.968 122.186 119.950 0.447 0.000 2.461 13 F HA 0.365 4.893 4.527 0.000 0.000 0.332 13 F C 1.480 177.345 175.800 0.108 0.000 1.073 13 F CA -0.704 57.403 58.000 0.178 0.000 1.017 13 F CB 0.405 39.467 39.000 0.102 0.000 1.301 13 F HN 0.398 nan 8.300 nan 0.000 0.492 14 I N 1.596 122.283 120.570 0.196 0.000 2.185 14 I HA -0.301 3.869 4.170 -0.001 0.000 0.246 14 I C 2.479 178.656 176.117 0.101 0.000 1.088 14 I CA 1.828 63.188 61.300 0.099 0.000 1.347 14 I CB -0.616 37.423 38.000 0.066 0.000 1.041 14 I HN 0.702 nan 8.210 nan 0.000 0.415 15 E N -0.677 119.550 120.200 0.045 0.000 2.204 15 E HA -0.270 4.079 4.350 -0.001 0.000 0.195 15 E C 1.848 178.486 176.600 0.064 0.000 0.990 15 E CA 1.579 57.973 56.400 -0.011 0.000 0.821 15 E CB -0.859 28.768 29.700 -0.121 0.000 0.750 15 E HN 0.634 nan 8.360 nan 0.000 0.477 16 H N 1.048 120.297 119.070 0.298 0.000 2.372 16 H HA 0.112 4.668 4.556 -0.000 0.000 0.301 16 H C 2.486 178.122 175.328 0.512 0.000 1.065 16 H CA 1.151 57.477 56.048 0.463 0.000 1.364 16 H CB -0.105 29.882 29.762 0.375 0.000 1.406 16 H HN 0.174 nan 8.280 nan 0.000 0.521 17 I N 0.944 121.768 120.570 0.422 0.000 2.163 17 I HA -0.278 3.891 4.170 -0.001 0.000 0.243 17 I C 2.361 178.630 176.117 0.253 0.000 1.085 17 I CA 1.056 62.530 61.300 0.291 0.000 1.347 17 I CB -0.359 37.673 38.000 0.054 0.000 1.044 17 I HN 0.096 nan 8.210 nan 0.000 0.408 18 L N 0.009 121.344 121.223 0.186 0.000 2.261 18 L HA -0.245 4.095 4.340 -0.001 0.000 0.216 18 L C 2.373 179.313 176.870 0.116 0.000 1.114 18 L CA 1.305 56.223 54.840 0.129 0.000 0.777 18 L CB -0.463 41.654 42.059 0.097 0.000 0.910 18 L HN 0.357 nan 8.230 nan 0.000 0.440 19 Q N -1.031 118.874 119.800 0.174 0.000 2.424 19 Q HA -0.009 4.331 4.340 -0.001 0.000 0.204 19 Q C 1.741 177.712 176.000 -0.048 0.000 0.933 19 Q CA 0.494 56.344 55.803 0.078 0.000 0.929 19 Q CB 0.513 29.334 28.738 0.139 0.000 1.037 19 Q HN 0.449 nan 8.270 nan 0.000 0.511 20 I N -0.310 120.274 120.570 0.024 0.000 2.947 20 I HA 0.060 4.230 4.170 -0.001 0.000 0.263 20 I C 0.841 176.835 176.117 -0.204 0.000 1.130 20 I CA 0.561 61.748 61.300 -0.188 0.000 1.448 20 I CB -0.300 37.608 38.000 -0.154 0.000 1.222 20 I HN 0.084 nan 8.210 nan 0.000 0.453 21 L N 3.391 124.623 121.223 0.015 0.000 2.371 21 L HA 0.179 4.519 4.340 -0.001 0.000 0.272 21 L C -1.146 175.782 176.870 0.097 0.000 1.124 21 L CA -1.091 53.797 54.840 0.080 0.000 0.816 21 L CB 0.715 42.858 42.059 0.140 0.000 1.129 21 L HN -0.018 nan 8.230 nan 0.000 0.448 22 P HA -0.036 nan 4.420 nan 0.000 0.235 22 P C 0.043 177.357 177.300 0.023 0.000 1.177 22 P CA 0.372 63.475 63.100 0.005 0.000 0.785 22 P CB 0.130 31.776 31.700 -0.090 0.000 0.885 23 H N 0.865 119.930 119.070 -0.008 0.000 3.001 23 H HA 0.218 4.773 4.556 -0.001 0.000 0.334 23 H C 1.127 176.463 175.328 0.014 0.000 1.034 23 H CA 0.771 56.819 56.048 0.001 0.000 1.420 23 H CB 0.209 29.974 29.762 0.005 0.000 1.405 23 H HN -0.034 nan 8.280 nan 0.000 0.593 24 R N 1.057 121.626 120.500 0.115 0.000 2.885 24 R HA 0.208 4.547 4.340 -0.001 0.000 0.260 24 R C -0.829 175.541 176.300 0.116 0.000 1.107 24 R CA -1.302 54.864 56.100 0.110 0.000 0.978 24 R CB 0.826 31.175 30.300 0.082 0.000 1.227 24 R HN 0.645 nan 8.270 nan 0.000 0.473 25 Y N 3.730 124.044 120.300 0.024 0.000 2.712 25 Y HA 0.070 4.620 4.550 0.000 0.000 0.333 25 Y C -1.213 174.688 175.900 0.001 0.000 1.225 25 Y CA -0.490 57.619 58.100 0.014 0.000 1.499 25 Y CB 0.566 39.031 38.460 0.008 0.000 1.288 25 Y HN 0.283 nan 8.280 nan 0.000 0.575 26 P HA 0.179 nan 4.420 nan 0.000 0.240 26 P C -0.527 176.546 177.300 -0.379 0.000 1.854 26 P CA 0.088 62.592 63.100 -0.993 0.000 1.081 26 P CB 0.368 31.266 31.700 -1.337 0.000 1.646 27 M N 0.047 119.550 119.600 -0.161 0.000 2.502 27 M HA 0.208 4.687 4.480 -0.001 0.000 0.351 27 M C -0.108 176.227 176.300 0.058 0.000 1.118 27 M CA -0.519 54.753 55.300 -0.045 0.000 0.952 27 M CB 0.513 33.105 32.600 -0.013 0.000 1.424 27 M HN 0.020 nan 8.290 nan 0.000 0.529 28 L N 2.035 123.287 121.223 0.049 0.000 2.270 28 L HA 0.377 4.717 4.340 -0.001 0.000 0.286 28 L C -0.065 176.822 176.870 0.028 0.000 1.059 28 L CA 0.325 55.199 54.840 0.056 0.000 0.839 28 L CB 0.154 42.265 42.059 0.087 0.000 1.221 28 L HN 0.226 nan 8.230 nan 0.000 0.431 29 L N 5.897 127.123 121.223 0.005 0.000 2.912 29 L HA 0.369 4.709 4.340 -0.001 0.000 0.240 29 L C -0.562 176.368 176.870 0.100 0.000 1.262 29 L CA -0.265 54.618 54.840 0.071 0.000 1.058 29 L CB 0.056 42.189 42.059 0.124 0.000 1.383 29 L HN 0.321 nan 8.230 nan 0.000 0.512 30 V N -1.036 118.892 119.914 0.023 0.000 2.525 30 V HA 0.261 4.381 4.120 -0.001 0.000 0.299 30 V C -0.103 175.936 176.094 -0.092 0.000 1.034 30 V CA -0.489 61.816 62.300 0.009 0.000 0.863 30 V CB 2.244 34.025 31.823 -0.070 0.000 0.999 30 V HN 0.089 nan 8.190 nan 0.000 0.423 31 D N 2.636 122.922 120.400 -0.191 0.000 2.324 31 D HA 0.160 4.800 4.640 -0.001 0.000 0.212 31 D C 0.831 176.930 176.300 -0.336 0.000 0.984 31 D CA 0.639 54.498 54.000 -0.235 0.000 0.885 31 D CB 0.918 41.569 40.800 -0.250 0.000 0.996 31 D HN 0.464 nan 8.370 nan 0.000 0.505 32 R N -0.151 120.014 120.500 -0.559 0.000 2.663 32 R HA 0.477 4.817 4.340 -0.001 0.000 0.267 32 R C -1.749 174.286 176.300 -0.441 0.000 1.038 32 R CA -0.525 55.260 56.100 -0.526 0.000 0.886 32 R CB 1.611 31.522 30.300 -0.649 0.000 1.249 32 R HN -0.186 nan 8.270 nan 0.000 0.463 33 I N 2.867 123.249 120.570 -0.313 0.000 2.355 33 I HA 0.211 4.380 4.170 -0.001 0.000 0.288 33 I C 1.162 177.208 176.117 -0.118 0.000 0.999 33 I CA -0.417 60.771 61.300 -0.187 0.000 1.163 33 I CB 2.155 40.047 38.000 -0.179 0.000 1.316 33 I HN 0.840 nan 8.210 nan 0.000 0.454 34 T N 0.666 115.189 114.554 -0.051 0.000 3.040 34 T HA 0.239 4.589 4.350 -0.001 0.000 0.252 34 T C 0.547 175.237 174.700 -0.017 0.000 1.064 34 T CA 0.200 62.278 62.100 -0.036 0.000 1.110 34 T CB 0.404 69.283 68.868 0.018 0.000 0.921 34 T HN 0.540 nan 8.240 nan 0.000 0.480 35 E N -0.145 120.060 120.200 0.009 0.000 2.343 35 E HA 0.599 4.949 4.350 -0.001 0.000 0.278 35 E C -2.388 174.260 176.600 0.081 0.000 0.910 35 E CA -0.906 55.514 56.400 0.034 0.000 0.757 35 E CB 2.401 32.111 29.700 0.017 0.000 1.218 35 E HN 0.147 nan 8.360 nan 0.000 0.435 36 L N 3.015 124.306 121.223 0.113 0.000 2.661 36 L HA 0.274 4.613 4.340 -0.001 0.000 0.263 36 L C -1.850 175.096 176.870 0.127 0.000 0.956 36 L CA -0.001 54.931 54.840 0.152 0.000 0.918 36 L CB 1.727 43.947 42.059 0.269 0.000 1.280 36 L HN 0.501 nan 8.230 nan 0.000 0.416 37 Q N 3.994 123.856 119.800 0.104 0.000 2.348 37 Q HA 0.779 5.119 4.340 -0.001 0.000 0.265 37 Q C -0.092 175.960 176.000 0.087 0.000 0.998 37 Q CA -0.740 55.115 55.803 0.087 0.000 0.831 37 Q CB 2.039 30.822 28.738 0.074 0.000 1.251 37 Q HN 0.823 nan 8.270 nan 0.000 0.456 38 A N 2.817 125.681 122.820 0.073 0.000 2.540 38 A HA 0.040 4.360 4.320 -0.001 0.000 0.239 38 A C 0.453 178.081 177.584 0.075 0.000 1.061 38 A CA 0.136 52.206 52.037 0.055 0.000 0.758 38 A CB -0.097 18.918 19.000 0.025 0.000 0.991 38 A HN 0.982 nan 8.150 nan 0.000 0.502 39 N N -0.165 118.603 118.700 0.113 0.000 2.815 39 N HA -0.220 4.519 4.740 -0.001 0.000 0.247 39 N C 0.733 176.333 175.510 0.149 0.000 1.030 39 N CA 2.275 55.421 53.050 0.160 0.000 0.881 39 N CB -0.917 37.621 38.487 0.086 0.000 1.134 39 N HN 0.855 nan 8.380 nan 0.000 0.582 40 Q N -1.128 118.752 119.800 0.134 0.000 2.380 40 Q HA 0.265 4.604 4.340 -0.001 0.000 0.181 40 Q C 0.075 176.147 176.000 0.119 0.000 0.657 40 Q CA 0.457 56.327 55.803 0.111 0.000 0.819 40 Q CB 0.814 29.603 28.738 0.085 0.000 1.184 40 Q HN 0.437 nan 8.270 nan 0.000 0.535 41 K N -0.575 119.893 120.400 0.112 0.000 2.617 41 K HA 0.646 4.966 4.320 -0.001 0.000 0.293 41 K C -1.675 174.988 176.600 0.105 0.000 1.034 41 K CA -0.783 55.571 56.287 0.112 0.000 0.884 41 K CB 1.667 34.229 32.500 0.104 0.000 1.541 41 K HN 0.153 nan 8.250 nan 0.000 0.409 42 I N 0.754 121.380 120.570 0.095 0.000 2.841 42 I HA 0.498 4.667 4.170 -0.001 0.000 0.298 42 I C -1.897 174.229 176.117 0.015 0.000 1.304 42 I CA -1.031 60.313 61.300 0.073 0.000 1.019 42 I CB 2.441 40.497 38.000 0.094 0.000 1.282 42 I HN 0.486 nan 8.210 nan 0.000 0.432 43 V N 6.423 126.316 119.914 -0.036 0.000 2.525 43 V HA 0.917 5.036 4.120 -0.001 0.000 0.299 43 V C -0.237 175.808 176.094 -0.081 0.000 1.034 43 V CA -0.175 62.024 62.300 -0.167 0.000 0.863 43 V CB 1.127 32.807 31.823 -0.238 0.000 0.999 43 V HN 0.887 nan 8.190 nan 0.000 0.423 44 A N 4.554 127.352 122.820 -0.037 0.000 2.564 44 A HA 1.079 5.399 4.320 -0.001 0.000 0.288 44 A C -1.562 176.053 177.584 0.052 0.000 1.164 44 A CA -0.620 51.422 52.037 0.009 0.000 0.712 44 A CB 2.275 21.267 19.000 -0.013 0.000 1.303 44 A HN 1.501 nan 8.150 nan 0.000 0.418 45 Y N -1.296 118.915 120.300 -0.149 0.000 2.670 45 Y HA 0.817 5.366 4.550 -0.001 0.000 0.334 45 Y C -0.976 174.793 175.900 -0.219 0.000 1.185 45 Y CA -1.043 56.863 58.100 -0.322 0.000 1.053 45 Y CB 1.443 39.748 38.460 -0.259 0.000 1.298 45 Y HN 0.731 nan 8.280 nan 0.000 0.459 46 K N 2.278 122.586 120.400 -0.153 0.000 2.507 46 K HA 0.407 4.727 4.320 -0.001 0.000 0.251 46 K C -1.635 174.956 176.600 -0.016 0.000 0.943 46 K CA -0.760 55.463 56.287 -0.105 0.000 0.794 46 K CB 1.334 33.794 32.500 -0.066 0.000 1.188 46 K HN 0.868 nan 8.250 nan 0.000 0.428 47 N N 3.522 122.252 118.700 0.050 0.000 2.530 47 N HA 0.225 4.965 4.740 -0.001 0.000 0.273 47 N C -0.483 175.011 175.510 -0.025 0.000 1.173 47 N CA -0.090 52.995 53.050 0.058 0.000 0.967 47 N CB 0.595 39.148 38.487 0.109 0.000 1.109 47 N HN 0.446 nan 8.380 nan 0.000 0.453 48 I N 1.055 121.601 120.570 -0.039 0.000 2.339 48 I HA 0.284 4.454 4.170 -0.001 0.000 0.290 48 I C 0.775 176.950 176.117 0.097 0.000 0.994 48 I CA -0.313 60.981 61.300 -0.011 0.000 1.191 48 I CB 0.895 38.848 38.000 -0.079 0.000 1.343 48 I HN 0.290 nan 8.210 nan 0.000 0.458 49 T N 4.284 118.959 114.554 0.202 0.000 2.906 49 T HA 0.369 4.719 4.350 -0.001 0.000 0.295 49 T C 0.538 175.407 174.700 0.282 0.000 1.075 49 T CA -0.378 61.838 62.100 0.193 0.000 1.005 49 T CB 1.123 70.088 68.868 0.162 0.000 1.136 49 T HN 0.353 nan 8.240 nan 0.000 0.498 50 F N 2.971 122.943 119.950 0.037 0.000 2.293 50 F HA 0.172 4.698 4.527 -0.001 0.000 0.300 50 F C 1.809 177.738 175.800 0.215 0.000 1.086 50 F CA 1.217 59.220 58.000 0.004 0.000 1.375 50 F CB -0.072 38.893 39.000 -0.059 0.000 1.045 50 F HN 0.670 nan 8.300 nan 0.000 0.516 51 N N 1.236 120.050 118.700 0.190 0.000 2.581 51 N HA -0.065 4.675 4.740 -0.001 0.000 0.230 51 N C -0.814 174.757 175.510 0.102 0.000 1.310 51 N CA 0.113 53.230 53.050 0.112 0.000 0.886 51 N CB -0.314 38.257 38.487 0.139 0.000 1.205 51 N HN 0.465 nan 8.380 nan 0.000 0.488 52 E N -0.278 119.994 120.200 0.120 0.000 2.199 52 E HA 0.023 4.373 4.350 -0.001 0.000 0.269 52 E C -0.141 176.432 176.600 -0.045 0.000 0.899 52 E CA -0.643 55.804 56.400 0.078 0.000 0.772 52 E CB 1.763 31.511 29.700 0.080 0.000 1.155 52 E HN 0.102 nan 8.360 nan 0.000 0.408 53 D N 1.924 122.298 120.400 -0.042 0.000 2.133 53 D HA -0.188 4.452 4.640 -0.001 0.000 0.195 53 D C 1.817 178.013 176.300 -0.173 0.000 0.997 53 D CA 1.803 55.758 54.000 -0.076 0.000 0.840 53 D CB 0.158 40.943 40.800 -0.024 0.000 0.947 53 D HN 0.353 nan 8.370 nan 0.000 0.452 54 V N -1.402 118.325 119.914 -0.313 0.000 2.453 54 V HA -0.263 3.857 4.120 -0.001 0.000 0.252 54 V C 2.196 178.061 176.094 -0.380 0.000 1.068 54 V CA 1.617 63.660 62.300 -0.428 0.000 1.070 54 V CB -1.507 29.915 31.823 -0.667 0.000 0.664 54 V HN 0.166 nan 8.190 nan 0.000 0.461 55 F N 1.012 120.874 119.950 -0.146 0.000 2.641 55 F HA 0.023 4.549 4.527 -0.001 0.000 0.298 55 F C 2.386 178.111 175.800 -0.124 0.000 1.146 55 F CA 0.884 58.798 58.000 -0.145 0.000 1.464 55 F CB -0.511 38.331 39.000 -0.264 0.000 1.101 55 F HN 0.210 nan 8.300 nan 0.000 0.585 56 N N 0.161 118.863 118.700 0.004 0.000 2.244 56 N HA -0.065 4.675 4.740 -0.001 0.000 0.183 56 N C 1.941 177.477 175.510 0.044 0.000 1.016 56 N CA 1.345 54.409 53.050 0.023 0.000 0.866 56 N CB -0.239 38.245 38.487 -0.006 0.000 0.980 56 N HN 0.317 nan 8.380 nan 0.000 0.430 57 G N -2.000 106.802 108.800 0.003 0.000 3.596 57 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.274 57 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.274 57 G C -0.110 174.736 174.900 -0.089 0.000 1.007 57 G CA -0.073 45.026 45.100 -0.001 0.000 0.825 57 G HN 0.265 nan 8.290 nan 0.000 0.508 58 H N -0.199 118.708 119.070 -0.272 0.000 2.514 58 H HA 0.442 4.998 4.556 -0.001 0.000 0.226 58 H C -1.510 173.617 175.328 -0.336 0.000 1.421 58 H CA -0.450 55.126 56.048 -0.787 0.000 1.394 58 H CB -0.094 29.220 29.762 -0.747 0.000 1.701 58 H HN 0.061 nan 8.280 nan 0.000 0.515 59 F N 0.908 120.953 119.950 0.158 0.000 2.640 59 F HA 0.440 4.966 4.527 -0.000 0.000 0.324 59 F C -2.073 173.786 175.800 0.098 0.000 1.077 59 F CA -2.577 55.447 58.000 0.039 0.000 0.965 59 F CB 1.068 40.023 39.000 -0.075 0.000 1.351 59 F HN 0.195 nan 8.300 nan 0.000 0.487 60 P HA 0.113 nan 4.420 nan 0.000 0.263 60 P C -0.296 177.108 177.300 0.174 0.000 1.195 60 P CA 0.692 63.907 63.100 0.191 0.000 0.762 60 P CB 0.226 32.010 31.700 0.140 0.000 0.799 61 N N 0.715 119.516 118.700 0.167 0.000 2.936 61 N HA -0.208 4.531 4.740 -0.001 0.000 0.236 61 N C 0.009 175.589 175.510 0.117 0.000 0.930 61 N CA 1.247 54.367 53.050 0.117 0.000 0.966 61 N CB -0.998 37.532 38.487 0.073 0.000 1.090 61 N HN 0.546 nan 8.380 nan 0.000 0.592 62 K N 0.450 120.959 120.400 0.182 0.000 2.834 62 K HA 0.174 4.494 4.320 -0.001 0.000 0.259 62 K C -3.006 173.756 176.600 0.271 0.000 1.158 62 K CA -0.938 55.458 56.287 0.181 0.000 1.068 62 K CB 1.633 34.222 32.500 0.148 0.000 1.324 62 K HN -0.199 nan 8.250 nan 0.000 0.552 63 P HA 0.184 nan 4.420 nan 0.000 0.276 63 P C -0.602 176.835 177.300 0.229 0.000 1.264 63 P CA -0.014 63.191 63.100 0.176 0.000 0.769 63 P CB 0.482 32.085 31.700 -0.162 0.000 0.840 64 I N 4.497 125.381 120.570 0.524 0.000 2.500 64 I HA 0.229 4.399 4.170 -0.001 0.000 0.286 64 I C 0.192 176.682 176.117 0.621 0.000 1.063 64 I CA -1.140 60.475 61.300 0.526 0.000 1.062 64 I CB 1.552 39.828 38.000 0.460 0.000 1.223 64 I HN 0.159 nan 8.210 nan 0.000 0.435 65 F N 8.772 128.979 119.950 0.428 0.000 2.602 65 F HA 0.195 4.722 4.527 -0.000 0.000 0.385 65 F C -1.902 173.826 175.800 -0.120 0.000 1.063 65 F CA -1.403 56.670 58.000 0.122 0.000 1.233 65 F CB 0.362 39.460 39.000 0.163 0.000 1.067 65 F HN 0.240 nan 8.300 nan 0.000 0.564 66 P HA 0.044 nan 4.420 nan 0.000 0.264 66 P C 0.610 177.624 177.300 -0.475 0.000 1.193 66 P CA 0.559 63.135 63.100 -0.874 0.000 0.763 66 P CB 0.772 31.829 31.700 -1.073 0.000 0.810 67 G N 2.663 111.219 108.800 -0.407 0.000 2.442 67 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.219 67 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.219 67 G C 1.338 176.202 174.900 -0.060 0.000 1.141 67 G CA 1.070 45.875 45.100 -0.491 0.000 0.763 67 G HN 0.498 nan 8.290 nan 0.000 0.554 68 V N -0.970 118.868 119.914 -0.127 0.000 2.626 68 V HA 0.044 4.164 4.120 -0.001 0.000 0.252 68 V C 2.582 178.640 176.094 -0.061 0.000 1.067 68 V CA 1.310 63.603 62.300 -0.011 0.000 1.081 68 V CB -0.453 31.331 31.823 -0.065 0.000 0.686 68 V HN 0.323 nan 8.190 nan 0.000 0.468 69 L N -0.610 120.491 121.223 -0.204 0.000 2.313 69 L HA 0.052 4.392 4.340 -0.001 0.000 0.214 69 L C 2.584 179.517 176.870 0.105 0.000 1.119 69 L CA 1.260 55.980 54.840 -0.200 0.000 0.809 69 L CB -0.352 41.329 42.059 -0.630 0.000 0.933 69 L HN 0.291 nan 8.230 nan 0.000 0.449 70 I N -0.805 119.902 120.570 0.229 0.000 2.252 70 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 70 I C 2.426 178.678 176.117 0.227 0.000 1.102 70 I CA 0.936 62.488 61.300 0.421 0.000 1.385 70 I CB -0.192 38.087 38.000 0.465 0.000 1.064 70 I HN 0.008 nan 8.210 nan 0.000 0.414 71 V N 0.804 120.813 119.914 0.158 0.000 2.407 71 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 71 V C 2.509 178.531 176.094 -0.121 0.000 1.055 71 V CA 2.037 64.350 62.300 0.022 0.000 1.049 71 V CB -0.635 31.216 31.823 0.046 0.000 0.662 71 V HN 0.420 nan 8.190 nan 0.000 0.455 72 E N 1.251 121.393 120.200 -0.096 0.000 2.077 72 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 72 E C 2.209 178.664 176.600 -0.242 0.000 0.989 72 E CA 1.656 57.961 56.400 -0.158 0.000 0.800 72 E CB -0.822 28.825 29.700 -0.087 0.000 0.746 72 E HN 0.460 nan 8.360 nan 0.000 0.452 73 G N 0.056 108.718 108.800 -0.231 0.000 2.422 73 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.218 73 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.218 73 G C 1.602 175.841 174.900 -1.101 0.000 1.140 73 G CA 0.965 45.727 45.100 -0.563 0.000 0.775 73 G HN 0.267 nan 8.290 nan 0.000 0.545 74 M N 0.638 119.784 119.600 -0.756 0.000 2.200 74 M HA 0.101 4.581 4.480 -0.001 0.000 0.265 74 M C 3.037 179.116 176.300 -0.369 0.000 1.066 74 M CA 1.156 56.139 55.300 -0.527 0.000 1.127 74 M CB -0.129 32.350 32.600 -0.202 0.000 1.379 74 M HN 0.293 nan 8.290 nan 0.000 0.420 75 A N 0.371 122.925 122.820 -0.443 0.000 1.877 75 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 75 A C 2.010 179.471 177.584 -0.205 0.000 1.186 75 A CA 1.582 53.236 52.037 -0.639 0.000 0.620 75 A CB -0.747 17.581 19.000 -1.120 0.000 0.822 75 A HN 0.549 nan 8.150 nan 0.000 0.443 76 Q N -0.256 119.400 119.800 -0.241 0.000 2.084 76 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 76 Q C 2.454 178.413 176.000 -0.067 0.000 0.978 76 Q CA 1.732 57.431 55.803 -0.172 0.000 0.844 76 Q CB -0.251 28.280 28.738 -0.344 0.000 0.898 76 Q HN 0.646 nan 8.270 nan 0.000 0.426 77 S N 0.436 116.040 115.700 -0.160 0.000 2.368 77 S HA -0.127 4.342 4.470 -0.001 0.000 0.225 77 S C 1.969 176.618 174.600 0.081 0.000 1.030 77 S CA 1.143 59.308 58.200 -0.059 0.000 0.999 77 S CB -0.585 62.549 63.200 -0.110 0.000 0.844 77 S HN 0.640 nan 8.310 nan 0.000 0.459 78 G N 1.199 110.055 108.800 0.093 0.000 2.418 78 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.217 78 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.217 78 G C 1.439 176.462 174.900 0.205 0.000 1.158 78 G CA 0.928 46.144 45.100 0.193 0.000 0.771 78 G HN 0.563 nan 8.290 nan 0.000 0.545 79 G N 0.119 109.082 108.800 0.271 0.000 2.422 79 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.218 79 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.218 79 G C 1.601 176.555 174.900 0.090 0.000 1.140 79 G CA 0.736 45.922 45.100 0.143 0.000 0.775 79 G HN 0.371 nan 8.290 nan 0.000 0.545 80 F N 0.558 120.506 119.950 -0.004 0.000 2.186 80 F HA 0.030 4.556 4.527 -0.000 0.000 0.299 80 F C 2.269 178.052 175.800 -0.028 0.000 1.090 80 F CA 1.060 59.048 58.000 -0.020 0.000 1.307 80 F CB -0.013 38.941 39.000 -0.077 0.000 1.019 80 F HN 0.131 nan 8.300 nan 0.000 0.489 81 L N 0.848 122.179 121.223 0.180 0.000 1.994 81 L HA -0.042 4.298 4.340 -0.001 0.000 0.208 81 L C 2.464 179.228 176.870 -0.177 0.000 1.071 81 L CA 2.237 57.117 54.840 0.066 0.000 0.745 81 L CB -1.522 40.602 42.059 0.107 0.000 0.892 81 L HN 0.105 nan 8.230 nan 0.000 0.431 82 A N -0.989 121.646 122.820 -0.308 0.000 1.908 82 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 82 A C 2.292 179.425 177.584 -0.752 0.000 1.181 82 A CA 1.996 53.491 52.037 -0.903 0.000 0.627 82 A CB -1.237 17.213 19.000 -0.917 0.000 0.818 82 A HN 0.576 nan 8.150 nan 0.000 0.445 83 F N 1.803 121.478 119.950 -0.459 0.000 2.051 83 F HA -0.183 4.344 4.527 -0.001 0.000 0.296 83 F C 2.802 178.475 175.800 -0.213 0.000 1.122 83 F CA 2.593 60.450 58.000 -0.237 0.000 1.201 83 F CB -0.742 38.122 39.000 -0.227 0.000 0.978 83 F HN 0.327 nan 8.300 nan 0.000 0.472 84 T N -2.631 111.721 114.554 -0.337 0.000 2.962 84 T HA -0.122 4.227 4.350 -0.001 0.000 0.270 84 T C 2.098 176.630 174.700 -0.280 0.000 1.088 84 T CA 1.374 63.279 62.100 -0.326 0.000 1.127 84 T CB -0.786 67.909 68.868 -0.289 0.000 0.883 84 T HN 0.250 nan 8.240 nan 0.000 0.493 85 S N 1.450 116.953 115.700 -0.328 0.000 2.368 85 S HA 0.142 4.611 4.470 -0.001 0.000 0.224 85 S C 1.879 176.273 174.600 -0.343 0.000 1.029 85 S CA 1.048 59.091 58.200 -0.262 0.000 0.988 85 S CB -0.384 62.659 63.200 -0.261 0.000 0.838 85 S HN 0.454 nan 8.310 nan 0.000 0.462 86 L N -1.052 119.815 121.223 -0.593 0.000 2.127 86 L HA 0.093 4.432 4.340 -0.001 0.000 0.203 86 L C 1.745 178.091 176.870 -0.874 0.000 1.080 86 L CA 0.735 55.070 54.840 -0.842 0.000 0.768 86 L CB -0.135 41.072 42.059 -1.420 0.000 0.924 86 L HN 0.418 nan 8.230 nan 0.000 0.444 87 W N 0.004 120.971 121.300 -0.555 0.000 2.870 87 W HA 0.423 5.083 4.660 -0.001 0.000 0.358 87 W C 1.050 177.353 176.519 -0.361 0.000 1.043 87 W CA 0.497 57.541 57.345 -0.502 0.000 1.692 87 W CB -0.348 28.660 29.460 -0.752 0.000 1.100 87 W HN 0.201 nan 8.180 nan 0.000 0.557 88 G N 2.063 110.784 108.800 -0.131 0.000 2.645 88 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.246 88 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.246 88 G C -0.830 174.134 174.900 0.106 0.000 1.322 88 G CA -0.305 44.807 45.100 0.020 0.000 0.898 88 G HN 0.097 nan 8.290 nan 0.000 0.573 89 F N 2.813 122.823 119.950 0.100 0.000 2.619 89 F HA 0.491 5.017 4.527 -0.001 0.000 0.350 89 F C 0.307 176.203 175.800 0.159 0.000 1.259 89 F CA -0.488 57.609 58.000 0.162 0.000 1.204 89 F CB 0.262 39.438 39.000 0.293 0.000 1.556 89 F HN 0.354 nan 8.300 nan 0.000 0.650 90 D N 7.415 127.737 120.400 -0.131 0.000 2.438 90 D HA 0.258 4.897 4.640 -0.001 0.000 0.257 90 D C -2.153 174.031 176.300 -0.193 0.000 1.148 90 D CA -1.954 51.969 54.000 -0.130 0.000 0.902 90 D CB 1.925 42.723 40.800 -0.003 0.000 1.062 90 D HN 0.186 nan 8.370 nan 0.000 0.518 91 P HA -0.120 nan 4.420 nan 0.000 0.215 91 P C 1.061 178.253 177.300 -0.180 0.000 1.153 91 P CA 1.089 64.015 63.100 -0.290 0.000 0.853 91 P CB 0.611 32.164 31.700 -0.246 0.000 0.788 92 E N -0.703 119.418 120.200 -0.131 0.000 2.023 92 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 92 E C 1.981 178.503 176.600 -0.131 0.000 1.003 92 E CA 1.097 57.433 56.400 -0.107 0.000 0.809 92 E CB -0.563 29.092 29.700 -0.075 0.000 0.755 92 E HN 0.125 nan 8.360 nan 0.000 0.449 93 I N 1.071 121.561 120.570 -0.133 0.000 2.226 93 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 93 I C 2.545 178.542 176.117 -0.200 0.000 1.100 93 I CA 1.106 62.280 61.300 -0.211 0.000 1.374 93 I CB -1.456 36.339 38.000 -0.341 0.000 1.057 93 I HN 0.060 nan 8.210 nan 0.000 0.413 94 A N 1.294 124.030 122.820 -0.140 0.000 1.903 94 A HA -0.272 4.048 4.320 -0.001 0.000 0.219 94 A C 2.295 179.648 177.584 -0.385 0.000 1.191 94 A CA 2.070 53.802 52.037 -0.510 0.000 0.638 94 A CB -0.688 17.942 19.000 -0.617 0.000 0.823 94 A HN 0.415 nan 8.150 nan 0.000 0.451 95 K N -0.715 119.534 120.400 -0.251 0.000 2.280 95 K HA -0.095 4.225 4.320 -0.001 0.000 0.202 95 K C 1.823 178.322 176.600 -0.168 0.000 1.047 95 K CA 1.561 57.736 56.287 -0.187 0.000 0.942 95 K CB -0.284 32.135 32.500 -0.136 0.000 0.739 95 K HN 0.772 nan 8.250 nan 0.000 0.457 96 T N -1.720 112.721 114.554 -0.189 0.000 3.081 96 T HA 0.115 4.465 4.350 -0.001 0.000 0.250 96 T C 0.496 175.094 174.700 -0.170 0.000 1.100 96 T CA -0.143 61.860 62.100 -0.162 0.000 1.038 96 T CB 0.276 69.046 68.868 -0.164 0.000 0.962 96 T HN -0.197 nan 8.240 nan 0.000 0.516 97 K N 0.913 121.184 120.400 -0.216 0.000 2.267 97 K HA 0.688 5.008 4.320 -0.001 0.000 0.246 97 K C -1.282 175.232 176.600 -0.144 0.000 0.954 97 K CA -1.038 55.144 56.287 -0.176 0.000 0.824 97 K CB 2.366 34.733 32.500 -0.222 0.000 1.167 97 K HN 0.202 nan 8.250 nan 0.000 0.431 98 I N 0.801 121.334 120.570 -0.061 0.000 2.582 98 I HA 0.270 4.440 4.170 -0.001 0.000 0.292 98 I C -1.458 174.658 176.117 -0.001 0.000 1.066 98 I CA -1.004 60.279 61.300 -0.028 0.000 1.053 98 I CB 2.071 40.084 38.000 0.022 0.000 1.241 98 I HN 0.249 nan 8.210 nan 0.000 0.421 99 V N 9.153 129.060 119.914 -0.012 0.000 2.293 99 V HA 0.383 4.503 4.120 -0.001 0.000 0.275 99 V C -0.748 175.324 176.094 -0.036 0.000 1.021 99 V CA -0.512 61.730 62.300 -0.096 0.000 0.815 99 V CB 0.321 32.082 31.823 -0.103 0.000 1.025 99 V HN 0.639 nan 8.190 nan 0.000 0.448 100 Y N 2.669 122.903 120.300 -0.110 0.000 2.496 100 Y HA 0.846 5.395 4.550 -0.001 0.000 0.331 100 Y C -0.980 174.817 175.900 -0.173 0.000 1.140 100 Y CA -1.735 56.347 58.100 -0.030 0.000 1.166 100 Y CB 1.150 39.617 38.460 0.012 0.000 1.249 100 Y HN 0.360 nan 8.280 nan 0.000 0.479 101 F N 3.054 123.156 119.950 0.253 0.000 2.410 101 F HA 0.392 4.919 4.527 -0.001 0.000 0.349 101 F C 0.993 176.931 175.800 0.229 0.000 1.117 101 F CA -0.595 57.497 58.000 0.153 0.000 1.104 101 F CB 1.771 40.835 39.000 0.107 0.000 1.122 101 F HN 0.641 nan 8.300 nan 0.000 0.483 102 M N 0.632 120.382 119.600 0.250 0.000 2.325 102 M HA 0.069 4.549 4.480 -0.001 0.000 0.265 102 M C 0.583 177.002 176.300 0.198 0.000 1.094 102 M CA 0.816 56.257 55.300 0.235 0.000 1.161 102 M CB -0.041 32.644 32.600 0.143 0.000 1.358 102 M HN 0.656 nan 8.290 nan 0.000 0.446 103 T N -1.292 113.382 114.554 0.200 0.000 2.841 103 T HA 0.758 5.108 4.350 -0.001 0.000 0.296 103 T C -0.842 173.957 174.700 0.165 0.000 1.166 103 T CA -0.865 61.328 62.100 0.154 0.000 1.007 103 T CB 2.452 71.386 68.868 0.110 0.000 1.253 103 T HN 0.107 nan 8.240 nan 0.000 0.511 104 I N 0.971 121.603 120.570 0.103 0.000 2.644 104 I HA 0.594 4.763 4.170 -0.001 0.000 0.291 104 I C -1.524 174.618 176.117 0.043 0.000 1.180 104 I CA -0.598 60.742 61.300 0.065 0.000 1.040 104 I CB 2.373 40.393 38.000 0.034 0.000 1.255 104 I HN 0.745 nan 8.210 nan 0.000 0.422 105 D N 4.587 125.003 120.400 0.027 0.000 2.596 105 D HA 0.408 5.048 4.640 -0.001 0.000 0.262 105 D C -0.913 175.382 176.300 -0.009 0.000 1.210 105 D CA -0.260 53.749 54.000 0.014 0.000 0.873 105 D CB 1.614 42.429 40.800 0.025 0.000 1.408 105 D HN 0.328 nan 8.370 nan 0.000 0.441 106 K N -0.241 120.150 120.400 -0.016 0.000 3.077 106 K HA -0.084 4.235 4.320 -0.001 0.000 0.264 106 K C -0.679 175.875 176.600 -0.077 0.000 1.008 106 K CA 0.292 56.559 56.287 -0.033 0.000 0.740 106 K CB -2.490 29.998 32.500 -0.019 0.000 1.273 106 K HN 0.218 nan 8.250 nan 0.000 0.477 107 V N 0.911 120.759 119.914 -0.111 0.000 2.498 107 V HA 0.248 4.368 4.120 -0.001 0.000 0.279 107 V C 0.670 176.572 176.094 -0.319 0.000 1.048 107 V CA -0.062 62.092 62.300 -0.243 0.000 0.967 107 V CB 1.271 32.932 31.823 -0.270 0.000 0.988 107 V HN 0.191 nan 8.190 nan 0.000 0.473 108 K N 4.661 124.806 120.400 -0.425 0.000 2.482 108 K HA 0.583 4.903 4.320 -0.001 0.000 0.251 108 K C -1.576 174.772 176.600 -0.421 0.000 0.936 108 K CA -0.357 55.738 56.287 -0.320 0.000 0.791 108 K CB 2.247 34.672 32.500 -0.125 0.000 1.213 108 K HN 0.452 nan 8.250 nan 0.000 0.428 109 F N 2.119 122.102 119.950 0.054 0.000 2.426 109 F HA 0.429 4.956 4.527 -0.001 0.000 0.348 109 F C 1.295 177.131 175.800 0.059 0.000 1.124 109 F CA -0.627 57.413 58.000 0.066 0.000 1.008 109 F CB 1.578 40.624 39.000 0.077 0.000 1.139 109 F HN 0.396 nan 8.300 nan 0.000 0.452 110 R N 2.282 122.911 120.500 0.216 0.000 2.225 110 R HA 0.432 4.771 4.340 -0.001 0.000 0.194 110 R C -0.252 176.127 176.300 0.132 0.000 0.949 110 R CA 0.345 56.528 56.100 0.138 0.000 1.088 110 R CB 0.773 31.124 30.300 0.085 0.000 1.106 110 R HN 0.461 nan 8.270 nan 0.000 0.566 111 I N 2.649 123.308 120.570 0.149 0.000 2.582 111 I HA 0.325 4.495 4.170 -0.001 0.000 0.292 111 I C -2.442 173.762 176.117 0.145 0.000 1.066 111 I CA -2.627 58.747 61.300 0.122 0.000 1.053 111 I CB 2.592 40.647 38.000 0.091 0.000 1.241 111 I HN -0.149 nan 8.210 nan 0.000 0.421 112 P HA 0.199 nan 4.420 nan 0.000 0.275 112 P C -0.791 176.599 177.300 0.151 0.000 1.227 112 P CA -0.213 62.976 63.100 0.147 0.000 0.781 112 P CB 1.502 33.283 31.700 0.135 0.000 0.906 113 V N 3.128 123.160 119.914 0.197 0.000 2.427 113 V HA 0.512 4.631 4.120 -0.001 0.000 0.286 113 V C 0.854 177.083 176.094 0.224 0.000 1.034 113 V CA -0.015 62.397 62.300 0.186 0.000 0.893 113 V CB 1.356 33.308 31.823 0.214 0.000 0.982 113 V HN 0.904 nan 8.190 nan 0.000 0.452 114 T N 3.058 117.694 114.554 0.137 0.000 2.865 114 T HA 0.623 4.972 4.350 -0.001 0.000 0.294 114 T C -3.150 171.562 174.700 0.021 0.000 1.119 114 T CA -2.540 59.615 62.100 0.091 0.000 1.007 114 T CB 2.122 71.015 68.868 0.042 0.000 1.225 114 T HN 0.324 nan 8.240 nan 0.000 0.515 115 P HA 0.300 nan 4.420 nan 0.000 0.261 115 P C 1.082 178.374 177.300 -0.013 0.000 1.173 115 P CA 1.720 64.785 63.100 -0.058 0.000 0.760 115 P CB 0.130 31.766 31.700 -0.106 0.000 0.783 116 G N 1.981 110.786 108.800 0.008 0.000 2.238 116 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.217 116 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.217 116 G C -0.126 174.767 174.900 -0.011 0.000 0.996 116 G CA -0.411 44.689 45.100 -0.001 0.000 0.632 116 G HN 0.493 nan 8.290 nan 0.000 0.503 117 D N 0.380 120.771 120.400 -0.015 0.000 2.302 117 D HA 0.490 5.129 4.640 -0.001 0.000 0.248 117 D C 0.651 176.917 176.300 -0.057 0.000 1.094 117 D CA -0.176 53.804 54.000 -0.033 0.000 0.897 117 D CB 1.110 41.895 40.800 -0.024 0.000 1.200 117 D HN 0.434 nan 8.370 nan 0.000 0.429 118 R N 2.555 123.007 120.500 -0.080 0.000 2.233 118 R HA 0.265 4.605 4.340 -0.001 0.000 0.334 118 R C -0.932 175.290 176.300 -0.130 0.000 1.037 118 R CA -0.761 55.274 56.100 -0.109 0.000 0.920 118 R CB 0.043 30.220 30.300 -0.205 0.000 1.137 118 R HN 0.200 nan 8.270 nan 0.000 0.492 119 L N 3.914 125.042 121.223 -0.160 0.000 2.342 119 L HA 0.225 4.564 4.340 -0.001 0.000 0.285 119 L C -0.346 176.287 176.870 -0.395 0.000 1.095 119 L CA 0.538 55.227 54.840 -0.250 0.000 0.843 119 L CB 0.781 42.643 42.059 -0.329 0.000 1.201 119 L HN 0.636 nan 8.230 nan 0.000 0.445 120 E N 4.172 124.228 120.200 -0.240 0.000 2.197 120 E HA 0.227 4.577 4.350 -0.001 0.000 0.281 120 E C -1.432 175.106 176.600 -0.103 0.000 0.995 120 E CA -0.550 55.743 56.400 -0.178 0.000 0.808 120 E CB 0.697 30.420 29.700 0.038 0.000 1.093 120 E HN 0.568 nan 8.360 nan 0.000 0.394 121 Y N 2.757 123.092 120.300 0.059 0.000 2.328 121 Y HA 0.260 4.810 4.550 -0.000 0.000 0.337 121 Y C 0.076 175.941 175.900 -0.058 0.000 1.008 121 Y CA -0.853 57.281 58.100 0.057 0.000 1.129 121 Y CB 1.109 39.575 38.460 0.010 0.000 1.185 121 Y HN 0.415 nan 8.280 nan 0.000 0.476 122 H N 5.266 124.450 119.070 0.191 0.000 2.786 122 H HA 0.306 4.862 4.556 -0.001 0.000 0.284 122 H C -1.040 174.354 175.328 0.110 0.000 1.104 122 H CA -0.532 55.590 56.048 0.123 0.000 1.339 122 H CB 1.068 30.881 29.762 0.084 0.000 1.427 122 H HN 0.404 nan 8.280 nan 0.000 0.497 123 L N 3.012 124.339 121.223 0.174 0.000 2.342 123 L HA 0.369 4.709 4.340 -0.001 0.000 0.271 123 L C 0.444 177.396 176.870 0.137 0.000 1.008 123 L CA -0.593 54.333 54.840 0.143 0.000 0.818 123 L CB 2.171 44.302 42.059 0.121 0.000 1.296 123 L HN 0.717 nan 8.230 nan 0.000 0.427 124 E N 0.956 121.235 120.200 0.131 0.000 2.343 124 E HA 0.537 4.886 4.350 -0.001 0.000 0.270 124 E C -1.413 175.272 176.600 0.141 0.000 0.895 124 E CA -0.882 55.594 56.400 0.127 0.000 0.767 124 E CB 2.273 32.036 29.700 0.105 0.000 1.248 124 E HN 0.158 nan 8.360 nan 0.000 0.440 125 V N 3.960 123.967 119.914 0.154 0.000 2.397 125 V HA 0.009 4.128 4.120 -0.001 0.000 0.262 125 V C 1.259 177.416 176.094 0.105 0.000 1.047 125 V CA 0.041 62.445 62.300 0.173 0.000 1.003 125 V CB 0.000 31.950 31.823 0.211 0.000 1.037 125 V HN 0.737 nan 8.190 nan 0.000 0.480 126 L N 4.238 125.514 121.223 0.088 0.000 2.044 126 L HA 0.064 4.403 4.340 -0.001 0.000 0.205 126 L C 1.051 177.920 176.870 -0.002 0.000 1.075 126 L CA 1.288 56.154 54.840 0.043 0.000 0.747 126 L CB -0.179 41.906 42.059 0.043 0.000 0.903 126 L HN 0.790 nan 8.230 nan 0.000 0.435 127 K N -0.712 119.674 120.400 -0.023 0.000 2.625 127 K HA 0.427 4.747 4.320 -0.001 0.000 0.284 127 K C -1.457 175.020 176.600 -0.205 0.000 0.984 127 K CA -0.916 55.292 56.287 -0.132 0.000 0.865 127 K CB 1.633 34.051 32.500 -0.136 0.000 1.468 127 K HN 0.113 nan 8.250 nan 0.000 0.407 128 H N -0.536 118.254 119.070 -0.467 0.000 3.085 128 H HA 0.573 5.129 4.556 -0.000 0.000 0.356 128 H C -1.946 173.055 175.328 -0.545 0.000 1.178 128 H CA -0.928 54.660 56.048 -0.767 0.000 1.214 128 H CB 2.237 30.922 29.762 -1.795 0.000 1.881 128 H HN 0.769 nan 8.280 nan 0.000 0.538 129 K N 3.243 123.424 120.400 -0.365 0.000 2.601 129 K HA 0.464 4.784 4.320 -0.001 0.000 0.249 129 K C 0.519 177.068 176.600 -0.086 0.000 0.966 129 K CA 0.193 56.345 56.287 -0.225 0.000 0.827 129 K CB 1.291 33.688 32.500 -0.172 0.000 1.178 129 K HN 1.174 nan 8.250 nan 0.000 0.437 130 G N 3.583 112.374 108.800 -0.015 0.000 2.591 130 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.298 130 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.298 130 G C 0.487 175.494 174.900 0.179 0.000 1.195 130 G CA 0.434 45.570 45.100 0.061 0.000 0.989 130 G HN 0.536 nan 8.290 nan 0.000 0.551 131 M N 0.663 120.364 119.600 0.168 0.000 2.428 131 M HA 0.345 4.824 4.480 -0.001 0.000 0.239 131 M C 0.703 177.175 176.300 0.288 0.000 1.121 131 M CA 0.368 55.815 55.300 0.245 0.000 1.019 131 M CB -0.142 32.540 32.600 0.137 0.000 1.485 131 M HN 0.301 nan 8.290 nan 0.000 0.484 132 I N 0.174 120.861 120.570 0.196 0.000 2.304 132 I HA 0.158 4.327 4.170 -0.001 0.000 0.291 132 I C -1.083 175.114 176.117 0.133 0.000 1.018 132 I CA -0.268 61.107 61.300 0.124 0.000 1.260 132 I CB 0.077 38.088 38.000 0.018 0.000 1.390 132 I HN 0.174 nan 8.210 nan 0.000 0.475 133 W N 5.207 126.474 121.300 -0.054 0.000 2.600 133 W HA 0.503 5.163 4.660 -0.000 0.000 0.325 133 W C -0.198 176.326 176.519 0.009 0.000 1.034 133 W CA -0.519 56.824 57.345 -0.004 0.000 1.226 133 W CB 1.212 30.646 29.460 -0.042 0.000 1.379 133 W HN 0.372 nan 8.180 nan 0.000 0.466 134 Q N 2.744 122.644 119.800 0.166 0.000 2.348 134 Q HA 0.535 4.875 4.340 -0.001 0.000 0.265 134 Q C -0.221 175.883 176.000 0.173 0.000 0.998 134 Q CA -0.745 55.145 55.803 0.144 0.000 0.831 134 Q CB 1.894 30.671 28.738 0.065 0.000 1.251 134 Q HN 0.415 nan 8.270 nan 0.000 0.456 135 V N -0.823 119.216 119.914 0.208 0.000 3.019 135 V HA 1.060 5.180 4.120 -0.001 0.000 0.317 135 V C -0.002 176.177 176.094 0.141 0.000 1.094 135 V CA -0.650 61.765 62.300 0.192 0.000 1.000 135 V CB 1.861 33.823 31.823 0.232 0.000 1.060 135 V HN 0.724 nan 8.190 nan 0.000 0.443 136 G N -0.917 107.952 108.800 0.116 0.000 2.646 136 G HA2 0.882 4.842 3.960 -0.001 0.000 0.291 136 G HA3 0.882 4.842 3.960 -0.001 0.000 0.291 136 G C -0.460 174.492 174.900 0.087 0.000 1.445 136 G CA 0.213 45.363 45.100 0.085 0.000 0.814 136 G HN 1.863 nan 8.290 nan 0.000 0.495 137 G N -1.174 107.669 108.800 0.073 0.000 2.455 137 G HA2 0.756 4.716 3.960 -0.001 0.000 0.223 137 G HA3 0.756 4.716 3.960 -0.001 0.000 0.223 137 G C -0.325 174.622 174.900 0.078 0.000 1.226 137 G CA 1.195 46.348 45.100 0.089 0.000 0.948 137 G HN 2.014 nan 8.290 nan 0.000 0.478 138 T N -2.400 112.225 114.554 0.119 0.000 2.812 138 T HA 0.877 5.226 4.350 -0.001 0.000 0.294 138 T C -0.547 174.270 174.700 0.194 0.000 1.159 138 T CA 0.219 62.381 62.100 0.103 0.000 1.008 138 T CB 1.686 70.574 68.868 0.033 0.000 1.289 138 T HN 2.185 nan 8.240 nan 0.000 0.514 139 A N 0.925 123.848 122.820 0.173 0.000 2.318 139 A HA 0.750 5.070 4.320 -0.001 0.000 0.317 139 A C -0.566 177.093 177.584 0.125 0.000 1.159 139 A CA -0.764 51.407 52.037 0.223 0.000 0.799 139 A CB 1.075 20.232 19.000 0.262 0.000 1.194 139 A HN 0.784 nan 8.150 nan 0.000 0.479 140 Q N 0.678 120.542 119.800 0.107 0.000 2.394 140 Q HA 0.644 4.984 4.340 -0.001 0.000 0.273 140 Q C -1.442 174.565 176.000 0.013 0.000 1.089 140 Q CA -0.895 54.929 55.803 0.035 0.000 0.812 140 Q CB 2.998 31.716 28.738 -0.034 0.000 1.353 140 Q HN 0.473 nan 8.270 nan 0.000 0.438 141 V N 2.056 121.970 119.914 -0.000 0.000 2.409 141 V HA 0.146 4.266 4.120 -0.001 0.000 0.290 141 V C -0.409 175.673 176.094 -0.021 0.000 1.017 141 V CA -0.501 61.788 62.300 -0.017 0.000 0.841 141 V CB 1.388 33.209 31.823 -0.002 0.000 1.003 141 V HN 0.959 nan 8.190 nan 0.000 0.426 142 D N 4.412 124.791 120.400 -0.036 0.000 2.689 142 D HA -0.163 4.477 4.640 -0.001 0.000 0.237 142 D C 1.267 177.551 176.300 -0.027 0.000 1.148 142 D CA 2.091 56.070 54.000 -0.034 0.000 0.656 142 D CB -1.040 39.742 40.800 -0.029 0.000 1.050 142 D HN 1.529 nan 8.370 nan 0.000 0.426 143 G N -0.771 108.012 108.800 -0.029 0.000 2.205 143 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.261 143 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.261 143 G C 0.286 175.159 174.900 -0.044 0.000 0.980 143 G CA 0.725 45.802 45.100 -0.038 0.000 0.632 143 G HN 0.599 nan 8.290 nan 0.000 0.533 144 K N 0.102 120.484 120.400 -0.029 0.000 2.123 144 K HA 0.690 5.010 4.320 -0.001 0.000 0.259 144 K C 0.217 176.807 176.600 -0.017 0.000 0.960 144 K CA -0.744 55.531 56.287 -0.020 0.000 0.872 144 K CB 2.333 34.832 32.500 -0.001 0.000 1.079 144 K HN 0.092 nan 8.250 nan 0.000 0.440 145 V N 3.757 123.662 119.914 -0.014 0.000 2.415 145 V HA -0.001 4.119 4.120 -0.001 0.000 0.267 145 V C 1.050 177.166 176.094 0.037 0.000 1.042 145 V CA -0.046 62.253 62.300 -0.001 0.000 1.000 145 V CB 0.638 32.455 31.823 -0.010 0.000 1.015 145 V HN 0.724 nan 8.190 nan 0.000 0.478 146 V N 2.521 122.475 119.914 0.066 0.000 3.590 146 V HA 0.749 4.868 4.120 -0.001 0.000 0.265 146 V C 0.605 176.793 176.094 0.158 0.000 1.239 146 V CA 0.791 63.158 62.300 0.112 0.000 1.117 146 V CB -0.019 31.881 31.823 0.127 0.000 0.818 146 V HN 0.920 nan 8.190 nan 0.000 0.451 147 A N 0.627 123.515 122.820 0.114 0.000 2.597 147 A HA 0.755 5.075 4.320 -0.001 0.000 0.292 147 A C -1.124 176.460 177.584 0.000 0.000 1.057 147 A CA -0.330 51.743 52.037 0.061 0.000 0.674 147 A CB 1.260 20.360 19.000 0.167 0.000 1.278 147 A HN 0.644 nan 8.150 nan 0.000 0.416 148 E N 0.024 120.166 120.200 -0.095 0.000 2.390 148 E HA 0.832 5.182 4.350 -0.001 0.000 0.277 148 E C -0.644 175.890 176.600 -0.111 0.000 0.939 148 E CA -0.764 55.599 56.400 -0.062 0.000 0.769 148 E CB 2.235 31.908 29.700 -0.045 0.000 1.251 148 E HN 2.041 nan 8.360 nan 0.000 0.450 149 A N 1.470 124.258 122.820 -0.054 0.000 2.597 149 A HA 0.544 4.863 4.320 -0.001 0.000 0.292 149 A C -1.666 175.912 177.584 -0.010 0.000 1.057 149 A CA -0.828 51.174 52.037 -0.058 0.000 0.674 149 A CB 1.799 20.751 19.000 -0.080 0.000 1.278 149 A HN 0.627 nan 8.150 nan 0.000 0.416 150 E N -0.202 119.999 120.200 0.001 0.000 2.248 150 E HA 0.657 5.006 4.350 -0.001 0.000 0.267 150 E C -1.742 174.894 176.600 0.060 0.000 0.877 150 E CA -0.579 55.844 56.400 0.039 0.000 0.759 150 E CB 2.069 31.791 29.700 0.036 0.000 1.182 150 E HN 0.472 nan 8.360 nan 0.000 0.418 151 L N 1.977 123.269 121.223 0.116 0.000 2.409 151 L HA 0.525 4.865 4.340 -0.001 0.000 0.262 151 L C -0.706 176.335 176.870 0.285 0.000 0.992 151 L CA -0.718 54.243 54.840 0.201 0.000 0.817 151 L CB 1.664 43.827 42.059 0.174 0.000 1.350 151 L HN 0.287 nan 8.230 nan 0.000 0.411 152 K N 1.263 121.845 120.400 0.303 0.000 2.376 152 K HA 0.923 5.242 4.320 -0.001 0.000 0.257 152 K C -1.301 175.351 176.600 0.086 0.000 0.939 152 K CA -0.378 56.021 56.287 0.186 0.000 0.809 152 K CB 1.779 34.347 32.500 0.113 0.000 1.121 152 K HN 0.832 nan 8.250 nan 0.000 0.425 153 A N 4.303 127.041 122.820 -0.136 0.000 2.386 153 A HA 0.722 5.041 4.320 -0.001 0.000 0.308 153 A C -1.269 176.107 177.584 -0.348 0.000 1.128 153 A CA -0.933 50.761 52.037 -0.572 0.000 0.789 153 A CB 1.587 19.865 19.000 -1.203 0.000 1.325 153 A HN 0.769 nan 8.150 nan 0.000 0.437 154 M N 1.743 121.014 119.600 -0.549 0.000 2.395 154 M HA 0.538 5.018 4.480 -0.001 0.000 0.307 154 M C -1.869 174.175 176.300 -0.427 0.000 1.091 154 M CA -0.551 54.496 55.300 -0.423 0.000 0.919 154 M CB 1.278 33.569 32.600 -0.515 0.000 1.662 154 M HN 0.634 nan 8.290 nan 0.000 0.440 155 I N 3.766 124.236 120.570 -0.167 0.000 2.315 155 I HA 0.600 4.769 4.170 -0.001 0.000 0.291 155 I C -0.067 176.055 176.117 0.010 0.000 1.006 155 I CA -0.357 60.908 61.300 -0.059 0.000 1.265 155 I CB 1.446 39.489 38.000 0.072 0.000 1.387 155 I HN 0.779 nan 8.210 nan 0.000 0.475 156 A N 5.819 128.652 122.820 0.021 0.000 2.483 156 A HA 0.671 4.991 4.320 -0.001 0.000 0.286 156 A C -0.783 176.827 177.584 0.042 0.000 1.207 156 A CA -0.700 51.375 52.037 0.065 0.000 0.764 156 A CB 1.304 20.380 19.000 0.127 0.000 1.341 156 A HN 0.550 nan 8.150 nan 0.000 0.428 157 E N 0.792 121.014 120.200 0.036 0.000 2.313 157 E HA 0.248 4.597 4.350 -0.001 0.000 0.276 157 E C -0.265 176.331 176.600 -0.006 0.000 1.031 157 E CA -0.307 56.092 56.400 -0.003 0.000 0.857 157 E CB 1.082 30.783 29.700 0.001 0.000 1.040 157 E HN 0.498 nan 8.360 nan 0.000 0.408 158 R N 2.630 123.107 120.500 -0.039 0.000 2.623 158 R HA -0.060 4.279 4.340 -0.001 0.000 0.271 158 R C 0.894 177.177 176.300 -0.029 0.000 1.043 158 R CA -0.050 56.026 56.100 -0.039 0.000 1.083 158 R CB 0.442 30.703 30.300 -0.067 0.000 0.974 158 R HN 0.434 nan 8.270 nan 0.000 0.436 159 E N 0.000 120.185 120.200 -0.025 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 159 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 159 E CB 0.000 29.683 29.700 -0.027 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440