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 2b77_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGXXRYTIAA DATA SEQUENCE LLSPYSYSTT AVVT 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 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.959 174.990 -0.052 0.000 1.270 10 C CA 0.000 58.978 59.018 -0.066 0.000 1.963 10 C CB 0.000 27.673 27.740 -0.111 0.000 2.134 11 P HA 0.131 nan 4.420 nan 0.000 0.236 11 P C -0.112 177.115 177.300 -0.122 0.000 1.177 11 P CA 0.474 63.575 63.100 0.001 0.000 0.773 11 P CB 0.536 32.287 31.700 0.084 0.000 0.878 12 L N -0.335 120.734 121.223 -0.257 0.000 2.476 12 L HA 0.524 4.864 4.340 -0.001 0.000 0.269 12 L C -1.252 175.536 176.870 -0.138 0.000 0.965 12 L CA -0.694 53.969 54.840 -0.295 0.000 0.845 12 L CB 1.749 43.397 42.059 -0.685 0.000 1.259 12 L HN -0.266 nan 8.230 nan 0.000 0.403 13 M N 4.440 124.004 119.600 -0.060 0.000 2.572 13 M HA 0.732 5.211 4.480 -0.001 0.000 0.299 13 M C -1.302 175.001 176.300 0.005 0.000 1.205 13 M CA -0.861 54.447 55.300 0.012 0.000 0.876 13 M CB 2.595 35.212 32.600 0.028 0.000 1.728 13 M HN 0.266 nan 8.290 nan 0.000 0.458 14 V N 1.656 121.581 119.914 0.019 0.000 2.604 14 V HA 0.613 4.733 4.120 -0.001 0.000 0.305 14 V C -0.822 175.261 176.094 -0.018 0.000 1.043 14 V CA -0.773 61.519 62.300 -0.014 0.000 0.888 14 V CB 2.130 33.933 31.823 -0.034 0.000 0.995 14 V HN 0.765 nan 8.190 nan 0.000 0.429 15 K N 2.943 123.327 120.400 -0.027 0.000 2.482 15 K HA 0.820 5.140 4.320 -0.001 0.000 0.251 15 K C -1.954 174.611 176.600 -0.058 0.000 0.936 15 K CA -0.480 55.785 56.287 -0.036 0.000 0.791 15 K CB 2.318 34.812 32.500 -0.010 0.000 1.213 15 K HN 0.481 nan 8.250 nan 0.000 0.428 16 V N 5.298 125.158 119.914 -0.090 0.000 2.588 16 V HA 0.501 4.620 4.120 -0.001 0.000 0.304 16 V C -0.655 175.361 176.094 -0.130 0.000 1.042 16 V CA -0.877 61.347 62.300 -0.125 0.000 0.877 16 V CB 1.523 33.226 31.823 -0.200 0.000 0.996 16 V HN 0.690 nan 8.190 nan 0.000 0.425 17 L N 3.062 124.228 121.223 -0.095 0.000 2.354 17 L HA 0.650 4.989 4.340 -0.001 0.000 0.269 17 L C -0.873 175.975 176.870 -0.037 0.000 1.005 17 L CA -0.584 54.223 54.840 -0.054 0.000 0.819 17 L CB 2.361 44.419 42.059 -0.002 0.000 1.311 17 L HN 0.596 nan 8.230 nan 0.000 0.423 18 D N 1.341 121.747 120.400 0.009 0.000 2.392 18 D HA 0.352 4.991 4.640 -0.001 0.000 0.228 18 D C 0.466 176.880 176.300 0.191 0.000 1.074 18 D CA -0.357 53.718 54.000 0.126 0.000 0.838 18 D CB 2.186 43.074 40.800 0.147 0.000 1.067 18 D HN 0.597 nan 8.370 nan 0.000 0.511 19 A N 3.356 126.323 122.820 0.245 0.000 2.119 19 A HA 0.000 4.320 4.320 -0.001 0.000 0.217 19 A C 1.928 179.625 177.584 0.188 0.000 1.153 19 A CA 0.666 52.817 52.037 0.190 0.000 0.692 19 A CB 0.037 19.142 19.000 0.175 0.000 0.799 19 A HN 0.487 nan 8.150 nan 0.000 0.458 20 V N -0.189 119.887 119.914 0.271 0.000 2.302 20 V HA -0.136 3.984 4.120 -0.001 0.000 0.243 20 V C 2.407 178.607 176.094 0.176 0.000 1.036 20 V CA 1.894 64.327 62.300 0.221 0.000 1.020 20 V CB -0.611 31.389 31.823 0.295 0.000 0.657 20 V HN 0.524 nan 8.190 nan 0.000 0.453 21 R N 0.112 120.733 120.500 0.201 0.000 2.280 21 R HA 0.273 4.612 4.340 -0.001 0.000 0.195 21 R C 1.345 177.708 176.300 0.105 0.000 0.935 21 R CA 0.672 56.857 56.100 0.141 0.000 1.033 21 R CB 0.213 30.601 30.300 0.147 0.000 0.964 21 R HN 0.563 nan 8.270 nan 0.000 0.489 22 G N 2.246 111.111 108.800 0.108 0.000 2.326 22 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.286 22 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.286 22 G C -0.170 174.766 174.900 0.061 0.000 1.096 22 G CA 0.467 45.613 45.100 0.076 0.000 1.003 22 G HN 0.447 nan 8.290 nan 0.000 0.503 23 S N -1.176 114.563 115.700 0.065 0.000 2.607 23 S HA 0.899 5.368 4.470 -0.001 0.000 0.273 23 S C -2.878 171.736 174.600 0.024 0.000 1.148 23 S CA -1.259 56.968 58.200 0.045 0.000 0.833 23 S CB 3.231 66.465 63.200 0.057 0.000 1.130 23 S HN 0.264 nan 8.310 nan 0.000 0.470 24 P HA 0.284 nan 4.420 nan 0.000 0.269 24 P C -0.793 176.475 177.300 -0.052 0.000 1.209 24 P CA -0.034 63.047 63.100 -0.032 0.000 0.776 24 P CB 0.225 31.907 31.700 -0.031 0.000 0.876 25 A N 4.369 127.095 122.820 -0.156 0.000 2.316 25 A HA 0.446 4.766 4.320 -0.001 0.000 0.311 25 A C 0.373 177.837 177.584 -0.200 0.000 1.339 25 A CA -0.638 51.206 52.037 -0.321 0.000 0.960 25 A CB -0.702 17.849 19.000 -0.748 0.000 1.152 25 A HN 0.444 nan 8.150 nan 0.000 0.547 26 I N 1.844 122.399 120.570 -0.026 0.000 2.499 26 I HA 0.231 4.401 4.170 -0.001 0.000 0.296 26 I C 0.920 177.048 176.117 0.018 0.000 0.992 26 I CA -0.405 60.887 61.300 -0.013 0.000 1.297 26 I CB 1.014 39.019 38.000 0.009 0.000 1.410 26 I HN 0.813 nan 8.210 nan 0.000 0.507 27 N N 2.695 121.380 118.700 -0.024 0.000 2.747 27 N HA -0.152 4.588 4.740 -0.001 0.000 0.249 27 N C -0.978 174.529 175.510 -0.006 0.000 1.107 27 N CA 0.341 53.382 53.050 -0.015 0.000 0.707 27 N CB -0.795 37.694 38.487 0.004 0.000 1.054 27 N HN 0.328 nan 8.380 nan 0.000 0.555 28 V N 0.542 120.425 119.914 -0.051 0.000 2.461 28 V HA 0.656 4.776 4.120 -0.001 0.000 0.275 28 V C 1.093 177.152 176.094 -0.059 0.000 1.047 28 V CA -0.326 61.933 62.300 -0.068 0.000 0.955 28 V CB 1.090 32.796 31.823 -0.196 0.000 0.988 28 V HN 0.415 nan 8.190 nan 0.000 0.471 29 A N 5.422 128.233 122.820 -0.015 0.000 2.401 29 A HA 0.629 4.949 4.320 -0.001 0.000 0.259 29 A C -0.365 177.225 177.584 0.010 0.000 1.103 29 A CA -0.194 51.841 52.037 -0.003 0.000 0.789 29 A CB 0.470 19.524 19.000 0.089 0.000 1.035 29 A HN 0.720 nan 8.150 nan 0.000 0.491 30 V N 4.562 124.434 119.914 -0.069 0.000 2.577 30 V HA 0.371 4.490 4.120 -0.001 0.000 0.303 30 V C -0.576 175.413 176.094 -0.175 0.000 1.042 30 V CA -0.545 61.723 62.300 -0.053 0.000 0.872 30 V CB 1.552 33.323 31.823 -0.086 0.000 0.998 30 V HN 0.969 nan 8.190 nan 0.000 0.423 31 H N 2.962 121.958 119.070 -0.123 0.000 2.529 31 H HA 0.646 5.201 4.556 -0.001 0.000 0.348 31 H C -1.133 173.973 175.328 -0.371 0.000 1.079 31 H CA -0.572 55.315 56.048 -0.268 0.000 1.198 31 H CB 2.639 32.248 29.762 -0.254 0.000 1.521 31 H HN 0.408 nan 8.280 nan 0.000 0.514 32 V N 4.626 124.322 119.914 -0.364 0.000 2.513 32 V HA 0.347 4.466 4.120 -0.001 0.000 0.299 32 V C -0.575 175.266 176.094 -0.423 0.000 1.035 32 V CA -0.617 61.565 62.300 -0.195 0.000 0.889 32 V CB 1.073 32.972 31.823 0.127 0.000 0.988 32 V HN 0.493 nan 8.190 nan 0.000 0.440 33 F N 2.705 122.735 119.950 0.132 0.000 2.563 33 F HA 0.727 5.254 4.527 -0.000 0.000 0.316 33 F C 0.130 176.004 175.800 0.123 0.000 1.076 33 F CA -0.786 57.313 58.000 0.165 0.000 0.921 33 F CB 1.951 40.991 39.000 0.067 0.000 1.209 33 F HN 0.310 nan 8.300 nan 0.000 0.462 34 R N 1.595 122.251 120.500 0.259 0.000 2.637 34 R HA 0.414 4.754 4.340 -0.001 0.000 0.291 34 R C -0.875 175.446 176.300 0.035 0.000 0.963 34 R CA -0.916 55.075 56.100 -0.183 0.000 0.901 34 R CB 1.537 31.501 30.300 -0.560 0.000 1.160 34 R HN 0.677 nan 8.270 nan 0.000 0.457 35 K N 1.918 122.208 120.400 -0.182 0.000 2.368 35 K HA 0.220 4.540 4.320 -0.001 0.000 0.282 35 K C -0.632 175.799 176.600 -0.281 0.000 1.035 35 K CA -0.038 55.999 56.287 -0.416 0.000 0.973 35 K CB 1.140 33.280 32.500 -0.600 0.000 0.957 35 K HN 0.636 nan 8.250 nan 0.000 0.474 36 A N 2.571 125.247 122.820 -0.241 0.000 2.264 36 A HA 0.467 4.786 4.320 -0.001 0.000 0.304 36 A C 0.894 178.374 177.584 -0.173 0.000 1.100 36 A CA 0.005 51.949 52.037 -0.155 0.000 0.839 36 A CB 1.018 19.964 19.000 -0.089 0.000 1.121 36 A HN 0.870 nan 8.150 nan 0.000 0.496 37 A N 0.349 123.096 122.820 -0.122 0.000 2.178 37 A HA -0.053 4.267 4.320 -0.001 0.000 0.218 37 A C 1.006 178.525 177.584 -0.108 0.000 1.157 37 A CA 1.706 53.677 52.037 -0.110 0.000 0.689 37 A CB -0.483 18.471 19.000 -0.077 0.000 0.787 37 A HN 0.811 nan 8.150 nan 0.000 0.465 38 D N -1.596 118.736 120.400 -0.112 0.000 2.427 38 D HA 0.109 4.749 4.640 -0.001 0.000 0.224 38 D C -0.040 176.171 176.300 -0.149 0.000 1.157 38 D CA 0.229 54.165 54.000 -0.107 0.000 0.828 38 D CB -0.705 40.047 40.800 -0.079 0.000 0.974 38 D HN 0.293 nan 8.370 nan 0.000 0.498 39 D N -0.225 120.051 120.400 -0.207 0.000 2.837 39 D HA -0.167 4.473 4.640 -0.001 0.000 0.230 39 D C -0.699 175.382 176.300 -0.366 0.000 1.152 39 D CA 1.552 55.376 54.000 -0.294 0.000 0.736 39 D CB -1.041 39.629 40.800 -0.216 0.000 1.084 39 D HN 0.531 nan 8.370 nan 0.000 0.429 40 T N -3.620 110.732 114.554 -0.337 0.000 2.932 40 T HA 0.634 4.984 4.350 -0.001 0.000 0.289 40 T C -0.107 174.389 174.700 -0.340 0.000 1.039 40 T CA -0.910 61.003 62.100 -0.311 0.000 1.024 40 T CB 0.978 69.770 68.868 -0.127 0.000 1.090 40 T HN 0.220 nan 8.240 nan 0.000 0.496 41 W N 1.632 122.883 121.300 -0.082 0.000 2.322 41 W HA 0.454 5.114 4.660 -0.000 0.000 0.307 41 W C 0.409 176.948 176.519 0.033 0.000 1.220 41 W CA -0.627 56.677 57.345 -0.068 0.000 1.210 41 W CB 0.729 30.043 29.460 -0.242 0.000 1.223 41 W HN 0.833 nan 8.180 nan 0.000 0.511 42 E N 3.557 123.986 120.200 0.383 0.000 2.187 42 E HA 0.483 4.833 4.350 -0.001 0.000 0.268 42 E C -2.649 174.239 176.600 0.480 0.000 0.896 42 E CA -2.693 53.910 56.400 0.339 0.000 0.766 42 E CB 1.456 31.273 29.700 0.194 0.000 1.142 42 E HN 0.027 nan 8.360 nan 0.000 0.408 43 P HA -0.097 nan 4.420 nan 0.000 0.264 43 P C -1.162 176.265 177.300 0.212 0.000 1.179 43 P CA 0.309 63.559 63.100 0.250 0.000 0.763 43 P CB 0.237 32.040 31.700 0.172 0.000 0.806 44 F N 2.530 122.442 119.950 -0.064 0.000 2.570 44 F HA 0.582 5.108 4.527 -0.000 0.000 0.290 44 F C -0.243 175.536 175.800 -0.035 0.000 0.910 44 F CA 0.583 58.590 58.000 0.011 0.000 1.119 44 F CB 0.459 39.528 39.000 0.115 0.000 0.922 44 F HN 0.391 nan 8.300 nan 0.000 0.703 45 A N 0.007 122.781 122.820 -0.076 0.000 2.599 45 A HA 0.646 4.966 4.320 -0.001 0.000 0.294 45 A C -1.098 176.372 177.584 -0.189 0.000 1.055 45 A CA 0.118 52.051 52.037 -0.174 0.000 0.683 45 A CB 0.597 19.522 19.000 -0.125 0.000 1.278 45 A HN 0.656 nan 8.150 nan 0.000 0.412 46 S N -0.312 115.251 115.700 -0.228 0.000 2.615 46 S HA 0.987 5.457 4.470 -0.001 0.000 0.269 46 S C -0.212 174.228 174.600 -0.266 0.000 1.161 46 S CA 0.086 58.087 58.200 -0.331 0.000 0.817 46 S CB 1.131 63.998 63.200 -0.555 0.000 1.131 46 S HN 2.738 nan 8.310 nan 0.000 0.467 47 G N 0.308 108.935 108.800 -0.289 0.000 2.342 47 G HA2 0.532 4.491 3.960 -0.001 0.000 0.297 47 G HA3 0.532 4.491 3.960 -0.001 0.000 0.297 47 G C -2.373 172.423 174.900 -0.172 0.000 1.313 47 G CA -0.900 44.082 45.100 -0.196 0.000 0.830 47 G HN 0.694 nan 8.290 nan 0.000 0.506 48 K N 0.656 120.978 120.400 -0.131 0.000 2.316 48 K HA 0.573 4.893 4.320 -0.001 0.000 0.251 48 K C 0.081 176.613 176.600 -0.113 0.000 0.934 48 K CA -0.612 55.611 56.287 -0.106 0.000 0.802 48 K CB 2.063 34.516 32.500 -0.079 0.000 1.171 48 K HN 0.838 nan 8.250 nan 0.000 0.426 49 T N -0.748 113.738 114.554 -0.114 0.000 2.932 49 T HA 0.036 4.386 4.350 -0.001 0.000 0.312 49 T C 0.882 175.513 174.700 -0.116 0.000 1.071 49 T CA -0.586 61.437 62.100 -0.129 0.000 1.128 49 T CB 0.734 69.520 68.868 -0.136 0.000 0.984 49 T HN 0.585 nan 8.240 nan 0.000 0.549 50 S N 1.511 117.129 115.700 -0.137 0.000 2.640 50 S HA 0.187 4.657 4.470 -0.001 0.000 0.262 50 S C 1.127 175.677 174.600 -0.084 0.000 1.232 50 S CA -0.657 57.474 58.200 -0.115 0.000 0.988 50 S CB 0.263 63.372 63.200 -0.151 0.000 1.034 50 S HN 0.789 nan 8.310 nan 0.000 0.569 51 E N 0.478 120.640 120.200 -0.063 0.000 2.267 51 E HA -0.126 4.224 4.350 -0.001 0.000 0.197 51 E C 1.766 178.341 176.600 -0.042 0.000 0.998 51 E CA 1.363 57.737 56.400 -0.042 0.000 0.830 51 E CB -0.232 29.449 29.700 -0.031 0.000 0.751 51 E HN 0.768 nan 8.360 nan 0.000 0.491 52 S N -1.109 114.558 115.700 -0.056 0.000 2.575 52 S HA 0.207 4.677 4.470 -0.001 0.000 0.215 52 S C 1.460 176.025 174.600 -0.058 0.000 0.966 52 S CA 0.217 58.390 58.200 -0.045 0.000 0.911 52 S CB 0.626 63.805 63.200 -0.036 0.000 0.780 52 S HN 0.324 nan 8.310 nan 0.000 0.514 53 G N 0.596 109.348 108.800 -0.081 0.000 2.143 53 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.248 53 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.248 53 G C -0.311 174.523 174.900 -0.110 0.000 0.991 53 G CA 0.283 45.324 45.100 -0.099 0.000 0.689 53 G HN 0.626 nan 8.290 nan 0.000 0.522 54 E N -1.075 119.040 120.200 -0.142 0.000 2.207 54 E HA 0.701 5.050 4.350 -0.001 0.000 0.270 54 E C -0.894 175.524 176.600 -0.303 0.000 0.927 54 E CA -1.084 55.202 56.400 -0.189 0.000 0.799 54 E CB 2.218 31.805 29.700 -0.189 0.000 1.172 54 E HN 0.166 nan 8.360 nan 0.000 0.404 55 L N 2.815 123.893 121.223 -0.242 0.000 2.406 55 L HA 0.355 4.694 4.340 -0.001 0.000 0.270 55 L C -1.443 175.378 176.870 -0.082 0.000 0.982 55 L CA -0.100 54.610 54.840 -0.216 0.000 0.843 55 L CB 0.782 42.765 42.059 -0.128 0.000 1.225 55 L HN 0.618 nan 8.230 nan 0.000 0.412 56 H N 2.579 121.607 119.070 -0.070 0.000 2.754 56 H HA 0.697 5.252 4.556 -0.001 0.000 0.352 56 H C 0.709 175.992 175.328 -0.076 0.000 1.213 56 H CA -0.923 55.083 56.048 -0.070 0.000 1.244 56 H CB 1.669 31.397 29.762 -0.057 0.000 1.843 56 H HN 0.754 nan 8.280 nan 0.000 0.587 57 G N 0.397 109.239 108.800 0.070 0.000 2.160 57 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.251 57 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.251 57 G C 0.747 175.616 174.900 -0.051 0.000 1.008 57 G CA 0.564 45.661 45.100 -0.005 0.000 0.724 57 G HN 0.487 nan 8.290 nan 0.000 0.514 58 L N -1.089 120.097 121.223 -0.061 0.000 2.046 58 L HA 0.155 4.495 4.340 -0.001 0.000 0.208 58 L C 1.692 178.491 176.870 -0.118 0.000 1.077 58 L CA 1.962 56.748 54.840 -0.091 0.000 0.747 58 L CB -0.121 41.894 42.059 -0.073 0.000 0.896 58 L HN 0.433 nan 8.230 nan 0.000 0.432 59 T N -1.793 112.702 114.554 -0.099 0.000 2.864 59 T HA 0.413 4.762 4.350 -0.001 0.000 0.299 59 T C -0.531 174.151 174.700 -0.031 0.000 1.166 59 T CA -0.509 61.552 62.100 -0.066 0.000 1.007 59 T CB 1.644 70.540 68.868 0.047 0.000 1.219 59 T HN 0.195 nan 8.240 nan 0.000 0.506 60 T N 0.138 114.704 114.554 0.020 0.000 2.936 60 T HA 0.479 4.829 4.350 -0.001 0.000 0.282 60 T C 1.038 175.810 174.700 0.119 0.000 1.003 60 T CA -0.499 61.628 62.100 0.045 0.000 1.005 60 T CB 1.497 70.387 68.868 0.036 0.000 1.097 60 T HN 0.569 nan 8.240 nan 0.000 0.532 61 E N 0.332 120.599 120.200 0.113 0.000 2.106 61 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 61 E C 1.896 178.593 176.600 0.163 0.000 0.984 61 E CA 1.477 57.975 56.400 0.163 0.000 0.806 61 E CB -0.419 29.352 29.700 0.118 0.000 0.750 61 E HN 0.823 nan 8.360 nan 0.000 0.458 62 E N 0.723 120.994 120.200 0.117 0.000 2.070 62 E HA -0.236 4.114 4.350 -0.001 0.000 0.197 62 E C 1.888 178.573 176.600 0.142 0.000 1.004 62 E CA 1.885 58.347 56.400 0.104 0.000 0.805 62 E CB -0.222 29.521 29.700 0.071 0.000 0.744 62 E HN 0.442 nan 8.360 nan 0.000 0.451 63 E N -1.512 118.796 120.200 0.180 0.000 2.371 63 E HA -0.082 4.268 4.350 -0.001 0.000 0.194 63 E C -0.134 176.731 176.600 0.442 0.000 1.012 63 E CA -0.125 56.426 56.400 0.252 0.000 0.860 63 E CB 0.043 29.851 29.700 0.180 0.000 0.811 63 E HN 0.194 nan 8.360 nan 0.000 0.502 64 F N 2.802 122.882 119.950 0.217 0.000 2.606 64 F HA 0.151 4.677 4.527 -0.000 0.000 0.347 64 F C 0.016 175.887 175.800 0.119 0.000 1.207 64 F CA -1.117 56.994 58.000 0.186 0.000 1.306 64 F CB -0.284 38.758 39.000 0.070 0.000 1.657 64 F HN -0.246 nan 8.300 nan 0.000 0.606 65 V N -0.008 119.921 119.914 0.025 0.000 3.214 65 V HA 0.357 4.476 4.120 -0.001 0.000 0.306 65 V C 0.489 176.483 176.094 -0.167 0.000 1.078 65 V CA -1.094 61.171 62.300 -0.057 0.000 1.077 65 V CB 0.625 32.460 31.823 0.020 0.000 1.121 65 V HN 0.412 nan 8.190 nan 0.000 0.468 66 E N 0.968 121.096 120.200 -0.119 0.000 2.481 66 E HA 0.457 4.807 4.350 -0.001 0.000 0.263 66 E C 0.329 176.870 176.600 -0.099 0.000 0.992 66 E CA 1.043 57.381 56.400 -0.104 0.000 0.938 66 E CB 0.509 30.176 29.700 -0.054 0.000 0.933 66 E HN 1.199 nan 8.360 nan 0.000 0.453 67 G N 1.696 110.438 108.800 -0.095 0.000 2.313 67 G HA2 0.261 4.221 3.960 -0.001 0.000 0.296 67 G HA3 0.261 4.221 3.960 -0.001 0.000 0.296 67 G C -1.399 173.353 174.900 -0.246 0.000 1.356 67 G CA -1.047 43.910 45.100 -0.238 0.000 0.833 67 G HN 0.386 nan 8.290 nan 0.000 0.552 68 I N 0.787 121.139 120.570 -0.364 0.000 2.336 68 I HA 0.476 4.646 4.170 -0.001 0.000 0.292 68 I C -0.881 175.025 176.117 -0.351 0.000 0.991 68 I CA -0.638 60.523 61.300 -0.233 0.000 1.227 68 I CB 1.281 39.212 38.000 -0.116 0.000 1.366 68 I HN 0.396 nan 8.210 nan 0.000 0.466 69 Y N 4.914 124.993 120.300 -0.369 0.000 2.509 69 Y HA 0.508 5.058 4.550 -0.001 0.000 0.341 69 Y C -0.061 175.608 175.900 -0.385 0.000 1.038 69 Y CA -0.881 56.978 58.100 -0.401 0.000 1.089 69 Y CB 1.893 39.896 38.460 -0.761 0.000 1.241 69 Y HN 0.375 nan 8.280 nan 0.000 0.468 70 K N 1.758 122.085 120.400 -0.121 0.000 2.376 70 K HA 0.709 5.029 4.320 -0.001 0.000 0.257 70 K C -2.069 174.545 176.600 0.024 0.000 0.939 70 K CA -0.596 55.550 56.287 -0.236 0.000 0.809 70 K CB 1.368 33.323 32.500 -0.910 0.000 1.121 70 K HN 0.532 nan 8.250 nan 0.000 0.425 71 V N 3.889 123.860 119.914 0.096 0.000 2.357 71 V HA 0.268 4.387 4.120 -0.001 0.000 0.284 71 V C -0.543 175.578 176.094 0.045 0.000 1.018 71 V CA -0.689 61.678 62.300 0.112 0.000 0.841 71 V CB 1.184 33.114 31.823 0.178 0.000 0.991 71 V HN 0.823 nan 8.190 nan 0.000 0.437 72 E N 4.967 125.191 120.200 0.040 0.000 2.145 72 E HA 0.612 4.962 4.350 -0.001 0.000 0.270 72 E C -1.205 175.387 176.600 -0.015 0.000 0.906 72 E CA -0.518 55.860 56.400 -0.037 0.000 0.761 72 E CB 1.330 30.995 29.700 -0.058 0.000 1.116 72 E HN 0.660 nan 8.360 nan 0.000 0.408 73 I N 3.742 124.284 120.570 -0.046 0.000 2.362 73 I HA 0.153 4.323 4.170 -0.001 0.000 0.289 73 I C -0.374 175.743 176.117 -0.000 0.000 0.994 73 I CA -0.797 60.480 61.300 -0.039 0.000 1.158 73 I CB 1.554 39.493 38.000 -0.102 0.000 1.315 73 I HN 0.513 nan 8.210 nan 0.000 0.451 74 D N 4.839 125.258 120.400 0.032 0.000 2.551 74 D HA 0.005 4.645 4.640 -0.001 0.000 0.223 74 D C 1.487 177.823 176.300 0.061 0.000 1.144 74 D CA -0.051 53.992 54.000 0.072 0.000 1.025 74 D CB 0.556 41.405 40.800 0.080 0.000 1.085 74 D HN 0.675 nan 8.370 nan 0.000 0.506 75 T N -0.097 114.501 114.554 0.074 0.000 2.867 75 T HA -0.167 4.183 4.350 -0.001 0.000 0.268 75 T C 1.799 176.635 174.700 0.227 0.000 1.057 75 T CA 0.836 62.998 62.100 0.103 0.000 1.136 75 T CB -0.007 68.968 68.868 0.177 0.000 0.874 75 T HN 0.275 nan 8.240 nan 0.000 0.466 76 K N 1.128 121.659 120.400 0.217 0.000 2.026 76 K HA -0.084 4.236 4.320 -0.001 0.000 0.208 76 K C 2.581 179.282 176.600 0.168 0.000 1.048 76 K CA 1.553 57.970 56.287 0.217 0.000 0.929 76 K CB -0.348 32.229 32.500 0.128 0.000 0.713 76 K HN 0.345 nan 8.250 nan 0.000 0.439 77 S N 0.095 115.862 115.700 0.113 0.000 2.383 77 S HA -0.187 4.283 4.470 -0.001 0.000 0.229 77 S C 1.576 176.201 174.600 0.043 0.000 1.030 77 S CA 1.314 59.557 58.200 0.072 0.000 1.002 77 S CB -0.509 62.727 63.200 0.059 0.000 0.829 77 S HN 0.415 nan 8.310 nan 0.000 0.467 78 Y N 0.939 121.173 120.300 -0.111 0.000 2.097 78 Y HA -0.234 4.316 4.550 -0.001 0.000 0.282 78 Y C 1.905 177.652 175.900 -0.256 0.000 1.152 78 Y CA 1.461 59.401 58.100 -0.266 0.000 1.136 78 Y CB -0.607 37.564 38.460 -0.482 0.000 0.975 78 Y HN 0.288 nan 8.280 nan 0.000 0.498 79 W N 0.552 121.863 121.300 0.019 0.000 2.388 79 W HA -0.085 4.574 4.660 -0.000 0.000 0.294 79 W C 2.420 178.895 176.519 -0.072 0.000 1.212 79 W CA 1.118 58.434 57.345 -0.049 0.000 1.271 79 W CB -0.191 29.312 29.460 0.072 0.000 1.126 79 W HN -0.110 nan 8.180 nan 0.000 0.535 80 K N 0.164 120.660 120.400 0.161 0.000 2.147 80 K HA -0.113 4.207 4.320 -0.001 0.000 0.205 80 K C 2.175 178.786 176.600 0.019 0.000 1.049 80 K CA 1.317 57.655 56.287 0.086 0.000 0.936 80 K CB -0.441 32.100 32.500 0.069 0.000 0.722 80 K HN 0.105 nan 8.250 nan 0.000 0.446 81 A N 0.884 123.678 122.820 -0.044 0.000 2.067 81 A HA -0.051 4.269 4.320 -0.001 0.000 0.219 81 A C 1.790 179.320 177.584 -0.091 0.000 1.158 81 A CA 0.989 52.980 52.037 -0.077 0.000 0.661 81 A CB -0.306 18.623 19.000 -0.118 0.000 0.801 81 A HN 0.172 nan 8.150 nan 0.000 0.452 82 L N -1.439 119.723 121.223 -0.102 0.000 2.592 82 L HA 0.238 4.578 4.340 -0.001 0.000 0.227 82 L C 1.500 178.386 176.870 0.027 0.000 1.127 82 L CA 0.479 55.285 54.840 -0.057 0.000 0.884 82 L CB -0.097 41.913 42.059 -0.083 0.000 1.065 82 L HN 0.524 nan 8.230 nan 0.000 0.457 83 G N 1.298 110.121 108.800 0.038 0.000 2.137 83 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.237 83 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.237 83 G C -0.095 174.850 174.900 0.074 0.000 1.002 83 G CA -0.162 44.968 45.100 0.049 0.000 0.702 83 G HN 0.284 nan 8.290 nan 0.000 0.515 84 I N 0.915 121.555 120.570 0.116 0.000 2.406 84 I HA 0.470 4.640 4.170 -0.001 0.000 0.290 84 I C 0.510 176.694 176.117 0.112 0.000 0.999 84 I CA -0.725 60.648 61.300 0.122 0.000 1.124 84 I CB 2.127 40.241 38.000 0.189 0.000 1.289 84 I HN 0.096 nan 8.210 nan 0.000 0.441 85 S N 8.341 124.080 115.700 0.065 0.000 2.411 85 S HA 0.425 4.895 4.470 -0.001 0.000 0.304 85 S C -2.044 172.533 174.600 -0.039 0.000 1.098 85 S CA -1.187 57.035 58.200 0.038 0.000 1.068 85 S CB 0.068 63.293 63.200 0.042 0.000 1.032 85 S HN 0.370 nan 8.310 nan 0.000 0.511 86 P HA 0.284 nan 4.420 nan 0.000 0.281 86 P C 0.407 177.501 177.300 -0.342 0.000 1.281 86 P CA -0.719 62.237 63.100 -0.240 0.000 0.811 86 P CB 0.621 32.317 31.700 -0.005 0.000 1.154 87 F N 0.239 119.744 119.950 -0.741 0.000 2.179 87 F HA 0.058 4.584 4.527 -0.001 0.000 0.292 87 F C 0.982 176.515 175.800 -0.446 0.000 1.089 87 F CA 0.934 58.485 58.000 -0.749 0.000 1.295 87 F CB -0.674 37.700 39.000 -1.044 0.000 1.041 87 F HN 0.281 nan 8.300 nan 0.000 0.487 88 H N 0.484 119.502 119.070 -0.088 0.000 2.562 88 H HA 0.155 4.710 4.556 -0.001 0.000 0.352 88 H C 1.217 176.468 175.328 -0.129 0.000 1.125 88 H CA -0.120 55.867 56.048 -0.101 0.000 1.379 88 H CB 0.711 30.575 29.762 0.170 0.000 1.464 88 H HN 0.063 nan 8.280 nan 0.000 0.563 89 E N 1.519 121.653 120.200 -0.110 0.000 2.152 89 E HA -0.069 4.281 4.350 -0.001 0.000 0.192 89 E C 0.381 176.963 176.600 -0.029 0.000 0.983 89 E CA 1.139 57.455 56.400 -0.140 0.000 0.818 89 E CB 0.153 29.684 29.700 -0.281 0.000 0.758 89 E HN 0.789 nan 8.360 nan 0.000 0.467 90 H N -3.399 115.713 119.070 0.071 0.000 2.876 90 H HA 0.618 5.174 4.556 -0.001 0.000 0.284 90 H C -1.467 173.808 175.328 -0.088 0.000 1.445 90 H CA -0.818 55.232 56.048 0.003 0.000 1.141 90 H CB 0.841 30.592 29.762 -0.018 0.000 1.816 90 H HN -0.061 nan 8.280 nan 0.000 0.511 91 A N 1.240 124.058 122.820 -0.003 0.000 2.318 91 A HA 0.559 4.878 4.320 -0.001 0.000 0.317 91 A C -1.025 176.522 177.584 -0.062 0.000 1.159 91 A CA -0.693 51.136 52.037 -0.346 0.000 0.799 91 A CB 1.127 19.575 19.000 -0.919 0.000 1.194 91 A HN 0.583 nan 8.150 nan 0.000 0.479 92 E N 0.890 121.124 120.200 0.057 0.000 2.187 92 E HA 0.571 4.920 4.350 -0.001 0.000 0.268 92 E C -1.129 175.527 176.600 0.093 0.000 0.896 92 E CA -0.696 55.736 56.400 0.054 0.000 0.766 92 E CB 2.278 32.018 29.700 0.067 0.000 1.142 92 E HN 0.264 nan 8.360 nan 0.000 0.408 93 V N 2.917 122.892 119.914 0.100 0.000 2.444 93 V HA 0.447 4.566 4.120 -0.001 0.000 0.294 93 V C -0.726 175.529 176.094 0.268 0.000 1.022 93 V CA -0.867 61.546 62.300 0.189 0.000 0.850 93 V CB 1.589 33.523 31.823 0.185 0.000 0.992 93 V HN 0.501 nan 8.190 nan 0.000 0.426 94 V N 6.505 126.586 119.914 0.278 0.000 2.487 94 V HA 0.744 4.864 4.120 -0.001 0.000 0.298 94 V C -0.615 175.705 176.094 0.377 0.000 1.028 94 V CA -0.526 61.916 62.300 0.238 0.000 0.860 94 V CB 1.365 33.290 31.823 0.170 0.000 0.991 94 V HN 0.841 nan 8.190 nan 0.000 0.427 95 F N 0.983 121.039 119.950 0.177 0.000 2.678 95 F HA 0.722 5.249 4.527 -0.001 0.000 0.308 95 F C -0.440 175.468 175.800 0.179 0.000 1.118 95 F CA -0.871 57.227 58.000 0.165 0.000 0.959 95 F CB 1.246 40.340 39.000 0.156 0.000 1.305 95 F HN 0.246 nan 8.300 nan 0.000 0.443 96 T N 2.200 116.900 114.554 0.242 0.000 2.817 96 T HA 0.642 4.992 4.350 -0.001 0.000 0.293 96 T C -0.035 174.825 174.700 0.266 0.000 0.964 96 T CA -0.067 62.119 62.100 0.145 0.000 1.085 96 T CB 1.091 70.024 68.868 0.108 0.000 0.921 96 T HN 0.898 nan 8.240 nan 0.000 0.502 97 A N 3.473 126.358 122.820 0.108 0.000 2.260 97 A HA 0.445 4.764 4.320 -0.001 0.000 0.312 97 A C 0.869 178.473 177.584 0.034 0.000 1.321 97 A CA -0.610 51.418 52.037 -0.015 0.000 0.928 97 A CB 0.057 18.726 19.000 -0.552 0.000 1.158 97 A HN 0.747 nan 8.150 nan 0.000 0.542 98 N N 1.283 120.085 118.700 0.169 0.000 2.187 98 N HA 0.035 4.775 4.740 -0.001 0.000 0.212 98 N C -0.782 174.795 175.510 0.112 0.000 1.152 98 N CA -0.028 53.088 53.050 0.111 0.000 0.872 98 N CB 0.337 38.891 38.487 0.112 0.000 1.025 98 N HN 0.653 nan 8.380 nan 0.000 0.514 99 D N 1.410 121.911 120.400 0.169 0.000 3.126 99 D HA -0.162 4.478 4.640 -0.001 0.000 0.197 99 D C -0.634 175.715 176.300 0.081 0.000 1.254 99 D CA 0.996 55.077 54.000 0.135 0.000 0.785 99 D CB -1.068 39.769 40.800 0.062 0.000 0.861 99 D HN 0.323 nan 8.370 nan 0.000 0.392 100 S N -0.334 115.412 115.700 0.078 0.000 2.392 100 S HA 0.565 5.035 4.470 -0.001 0.000 0.246 100 S C 0.204 174.828 174.600 0.041 0.000 0.999 100 S CA -0.120 58.110 58.200 0.050 0.000 1.059 100 S CB 1.308 64.533 63.200 0.043 0.000 1.194 100 S HN 1.143 nan 8.310 nan 0.000 0.421 105 Y N 0.709 120.995 120.300 -0.023 0.000 2.341 105 Y HA 0.395 4.945 4.550 -0.001 0.000 0.338 105 Y C 0.217 176.053 175.900 -0.107 0.000 0.965 105 Y CA -0.482 57.581 58.100 -0.061 0.000 1.108 105 Y CB 2.586 41.026 38.460 -0.033 0.000 1.180 105 Y HN 0.342 nan 8.280 nan 0.000 0.458 106 T N 5.411 119.967 114.554 0.003 0.000 2.786 106 T HA 0.486 4.836 4.350 -0.001 0.000 0.283 106 T C -0.532 174.138 174.700 -0.050 0.000 0.992 106 T CA -0.506 61.579 62.100 -0.025 0.000 0.954 106 T CB 0.397 69.244 68.868 -0.034 0.000 0.934 106 T HN 0.235 nan 8.240 nan 0.000 0.440 107 I N 3.490 124.028 120.570 -0.054 0.000 2.312 107 I HA 0.561 4.731 4.170 -0.001 0.000 0.290 107 I C 0.421 176.517 176.117 -0.036 0.000 1.008 107 I CA -0.980 60.278 61.300 -0.070 0.000 1.226 107 I CB 0.541 38.494 38.000 -0.077 0.000 1.371 107 I HN 0.650 nan 8.210 nan 0.000 0.468 108 A N 5.622 128.427 122.820 -0.026 0.000 2.337 108 A HA 0.934 5.253 4.320 -0.001 0.000 0.329 108 A C -0.393 177.193 177.584 0.002 0.000 1.146 108 A CA -0.507 51.522 52.037 -0.014 0.000 0.800 108 A CB 1.447 20.442 19.000 -0.009 0.000 1.220 108 A HN 0.795 nan 8.150 nan 0.000 0.472 109 A N 1.365 124.183 122.820 -0.003 0.000 2.393 109 A HA 0.684 5.004 4.320 -0.001 0.000 0.306 109 A C -1.386 176.215 177.584 0.028 0.000 1.050 109 A CA -0.417 51.633 52.037 0.021 0.000 0.724 109 A CB 1.218 20.201 19.000 -0.028 0.000 1.248 109 A HN 1.515 nan 8.150 nan 0.000 0.424 110 L N 3.032 124.307 121.223 0.087 0.000 2.325 110 L HA 0.714 5.053 4.340 -0.001 0.000 0.281 110 L C -1.259 175.721 176.870 0.183 0.000 1.004 110 L CA -0.294 54.607 54.840 0.102 0.000 0.823 110 L CB 1.043 43.159 42.059 0.095 0.000 1.236 110 L HN 0.628 nan 8.230 nan 0.000 0.415 111 L N 4.171 125.523 121.223 0.215 0.000 2.334 111 L HA 0.747 5.087 4.340 -0.001 0.000 0.276 111 L C -0.085 177.118 176.870 0.556 0.000 1.014 111 L CA -0.395 54.683 54.840 0.396 0.000 0.815 111 L CB 1.870 44.154 42.059 0.376 0.000 1.268 111 L HN 0.622 nan 8.230 nan 0.000 0.428 112 S N 1.312 117.297 115.700 0.475 0.000 2.627 112 S HA 0.449 4.918 4.470 -0.001 0.000 0.283 112 S C -2.143 172.314 174.600 -0.237 0.000 1.127 112 S CA -0.923 57.376 58.200 0.164 0.000 0.863 112 S CB 2.380 65.636 63.200 0.093 0.000 1.121 112 S HN 0.343 nan 8.310 nan 0.000 0.479 113 P HA -0.054 nan 4.420 nan 0.000 0.216 113 P C 0.075 177.202 177.300 -0.289 0.000 1.150 113 P CA 1.413 64.003 63.100 -0.850 0.000 0.837 113 P CB 0.047 31.385 31.700 -0.603 0.000 0.786 114 Y N -1.925 118.306 120.300 -0.116 0.000 2.636 114 Y HA 0.460 5.009 4.550 -0.001 0.000 0.260 114 Y C 0.668 176.620 175.900 0.086 0.000 1.177 114 Y CA -0.080 57.992 58.100 -0.046 0.000 1.209 114 Y CB 0.531 38.882 38.460 -0.182 0.000 1.166 114 Y HN -0.173 nan 8.280 nan 0.000 0.531 115 S N 0.057 115.950 115.700 0.321 0.000 2.543 115 S HA 0.626 5.096 4.470 -0.001 0.000 0.274 115 S C -1.797 172.973 174.600 0.282 0.000 1.149 115 S CA -0.546 57.797 58.200 0.240 0.000 0.866 115 S CB 0.724 63.988 63.200 0.107 0.000 1.111 115 S HN 0.197 nan 8.310 nan 0.000 0.457 116 Y N -0.162 120.186 120.300 0.080 0.000 2.597 116 Y HA 0.869 5.418 4.550 -0.000 0.000 0.340 116 Y C -0.832 175.087 175.900 0.031 0.000 1.097 116 Y CA -0.931 57.201 58.100 0.053 0.000 1.037 116 Y CB 1.044 39.513 38.460 0.016 0.000 1.305 116 Y HN 0.462 nan 8.280 nan 0.000 0.463 117 S N 0.818 116.660 115.700 0.236 0.000 2.568 117 S HA 0.767 5.237 4.470 -0.001 0.000 0.293 117 S C -1.108 173.613 174.600 0.200 0.000 1.089 117 S CA -0.774 57.507 58.200 0.136 0.000 0.945 117 S CB 1.955 65.199 63.200 0.073 0.000 1.077 117 S HN 0.855 nan 8.310 nan 0.000 0.485 118 T N 0.833 115.476 114.554 0.149 0.000 2.916 118 T HA 0.706 5.056 4.350 -0.001 0.000 0.305 118 T C -1.172 173.565 174.700 0.062 0.000 1.119 118 T CA -0.287 61.882 62.100 0.115 0.000 1.008 118 T CB 1.850 70.807 68.868 0.148 0.000 1.129 118 T HN 0.582 nan 8.240 nan 0.000 0.480 119 T N 1.656 116.227 114.554 0.030 0.000 2.896 119 T HA 0.784 5.133 4.350 -0.001 0.000 0.297 119 T C -1.467 173.218 174.700 -0.025 0.000 1.108 119 T CA -0.330 61.774 62.100 0.006 0.000 1.004 119 T CB 1.337 70.207 68.868 0.004 0.000 1.159 119 T HN 0.944 nan 8.240 nan 0.000 0.499 120 A N 2.530 125.324 122.820 -0.042 0.000 2.331 120 A HA 0.744 5.064 4.320 -0.001 0.000 0.320 120 A C -0.929 176.610 177.584 -0.075 0.000 1.138 120 A CA -0.538 51.450 52.037 -0.081 0.000 0.790 120 A CB 1.103 20.039 19.000 -0.106 0.000 1.206 120 A HN 0.724 nan 8.150 nan 0.000 0.470 121 V N 3.267 123.130 119.914 -0.085 0.000 2.334 121 V HA 0.435 4.555 4.120 -0.001 0.000 0.281 121 V C -0.469 175.537 176.094 -0.146 0.000 1.016 121 V CA -0.485 61.761 62.300 -0.091 0.000 0.832 121 V CB 1.202 32.987 31.823 -0.064 0.000 0.999 121 V HN 0.602 nan 8.190 nan 0.000 0.439 122 V N 4.867 124.666 119.914 -0.192 0.000 2.376 122 V HA 0.673 4.793 4.120 -0.001 0.000 0.287 122 V C 0.335 176.294 176.094 -0.225 0.000 1.015 122 V CA -0.197 61.903 62.300 -0.334 0.000 0.834 122 V CB 1.644 33.185 31.823 -0.469 0.000 1.001 122 V HN 1.029 nan 8.190 nan 0.000 0.428 123 T N 0.000 114.439 114.554 -0.192 0.000 3.816 123 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 123 T CA 0.000 62.031 62.100 -0.115 0.000 1.349 123 T CB 0.000 68.819 68.868 -0.082 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658