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 3d2t_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTANX XXXXRYTIAA 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 0.000 174.994 174.990 0.006 0.000 1.270 10 C CA 0.000 59.026 59.018 0.013 0.000 1.963 10 C CB 0.000 27.764 27.740 0.040 0.000 2.134 11 P HA 0.149 nan 4.420 nan 0.000 0.236 11 P C -0.068 177.165 177.300 -0.112 0.000 1.177 11 P CA 0.453 63.561 63.100 0.015 0.000 0.773 11 P CB 0.391 32.154 31.700 0.105 0.000 0.878 12 L N 1.341 122.404 121.223 -0.265 0.000 2.482 12 L HA 0.452 4.792 4.340 -0.001 0.000 0.269 12 L C -0.740 176.012 176.870 -0.197 0.000 0.967 12 L CA -0.868 53.781 54.840 -0.319 0.000 0.851 12 L CB 1.512 43.149 42.059 -0.704 0.000 1.242 12 L HN -0.151 nan 8.230 nan 0.000 0.404 13 M N 4.072 123.583 119.600 -0.148 0.000 2.644 13 M HA 0.845 5.325 4.480 -0.001 0.000 0.304 13 M C -1.566 174.616 176.300 -0.196 0.000 1.215 13 M CA -0.959 54.215 55.300 -0.210 0.000 0.871 13 M CB 2.158 34.600 32.600 -0.263 0.000 1.740 13 M HN 0.211 nan 8.290 nan 0.000 0.464 14 V N 1.416 121.186 119.914 -0.240 0.000 2.656 14 V HA 0.611 4.731 4.120 -0.001 0.000 0.307 14 V C -0.746 175.231 176.094 -0.195 0.000 1.051 14 V CA -0.626 61.567 62.300 -0.179 0.000 0.893 14 V CB 2.120 33.855 31.823 -0.145 0.000 0.999 14 V HN 0.903 nan 8.190 nan 0.000 0.426 15 K N 2.976 123.290 120.400 -0.143 0.000 2.443 15 K HA 0.809 5.129 4.320 -0.001 0.000 0.252 15 K C -1.946 174.589 176.600 -0.108 0.000 0.933 15 K CA -0.460 55.753 56.287 -0.123 0.000 0.792 15 K CB 2.257 34.701 32.500 -0.094 0.000 1.185 15 K HN 0.488 nan 8.250 nan 0.000 0.425 16 V N 5.516 125.356 119.914 -0.122 0.000 2.531 16 V HA 0.503 4.623 4.120 -0.001 0.000 0.301 16 V C -0.616 175.392 176.094 -0.144 0.000 1.034 16 V CA -0.878 61.333 62.300 -0.149 0.000 0.865 16 V CB 1.566 33.257 31.823 -0.220 0.000 0.995 16 V HN 0.684 nan 8.190 nan 0.000 0.424 17 L N 3.083 124.239 121.223 -0.111 0.000 2.341 17 L HA 0.659 4.998 4.340 -0.001 0.000 0.267 17 L C -0.806 176.029 176.870 -0.058 0.000 1.009 17 L CA -0.601 54.197 54.840 -0.069 0.000 0.819 17 L CB 2.324 44.374 42.059 -0.015 0.000 1.323 17 L HN 0.571 nan 8.230 nan 0.000 0.425 18 D N 1.164 121.559 120.400 -0.009 0.000 2.349 18 D HA 0.370 5.009 4.640 -0.001 0.000 0.232 18 D C 0.334 176.739 176.300 0.176 0.000 1.071 18 D CA -0.333 53.723 54.000 0.094 0.000 0.832 18 D CB 2.267 43.141 40.800 0.124 0.000 1.086 18 D HN 0.609 nan 8.370 nan 0.000 0.504 19 A N 3.336 126.304 122.820 0.247 0.000 2.169 19 A HA 0.051 4.370 4.320 -0.001 0.000 0.212 19 A C 1.869 179.570 177.584 0.195 0.000 1.153 19 A CA 0.397 52.550 52.037 0.192 0.000 0.756 19 A CB 0.141 19.249 19.000 0.180 0.000 0.813 19 A HN 0.483 nan 8.150 nan 0.000 0.471 20 V N -0.715 119.368 119.914 0.282 0.000 2.446 20 V HA -0.063 4.057 4.120 -0.001 0.000 0.244 20 V C 2.400 178.601 176.094 0.178 0.000 1.039 20 V CA 1.845 64.283 62.300 0.230 0.000 1.045 20 V CB -0.532 31.480 31.823 0.316 0.000 0.681 20 V HN 0.487 nan 8.190 nan 0.000 0.459 21 R N -0.182 120.433 120.500 0.191 0.000 2.265 21 R HA 0.311 4.651 4.340 -0.001 0.000 0.194 21 R C 1.343 177.702 176.300 0.099 0.000 0.931 21 R CA 0.644 56.824 56.100 0.134 0.000 1.032 21 R CB 0.409 30.793 30.300 0.139 0.000 0.980 21 R HN 0.530 nan 8.270 nan 0.000 0.497 22 G N 1.549 110.410 108.800 0.101 0.000 2.333 22 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.296 22 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.296 22 G C -0.294 174.640 174.900 0.057 0.000 1.059 22 G CA 0.554 45.696 45.100 0.071 0.000 1.050 22 G HN 0.412 nan 8.290 nan 0.000 0.508 23 S N -1.433 114.303 115.700 0.060 0.000 2.618 23 S HA 0.880 5.350 4.470 -0.001 0.000 0.277 23 S C -3.010 171.603 174.600 0.023 0.000 1.138 23 S CA -1.629 56.597 58.200 0.044 0.000 0.844 23 S CB 3.076 66.311 63.200 0.057 0.000 1.127 23 S HN 0.108 nan 8.310 nan 0.000 0.474 24 P HA 0.337 nan 4.420 nan 0.000 0.269 24 P C -0.957 176.322 177.300 -0.035 0.000 1.209 24 P CA -0.109 62.978 63.100 -0.022 0.000 0.776 24 P CB 0.212 31.904 31.700 -0.014 0.000 0.876 25 A N 3.900 126.642 122.820 -0.131 0.000 2.316 25 A HA 0.451 4.770 4.320 -0.001 0.000 0.311 25 A C 0.056 177.557 177.584 -0.139 0.000 1.339 25 A CA -0.506 51.377 52.037 -0.257 0.000 0.960 25 A CB -0.728 17.831 19.000 -0.736 0.000 1.152 25 A HN 0.443 nan 8.150 nan 0.000 0.547 26 I N 2.075 122.663 120.570 0.031 0.000 2.428 26 I HA 0.239 4.409 4.170 -0.001 0.000 0.296 26 I C 1.164 177.312 176.117 0.051 0.000 0.985 26 I CA -0.478 60.837 61.300 0.024 0.000 1.260 26 I CB 1.093 39.114 38.000 0.034 0.000 1.389 26 I HN 0.887 nan 8.210 nan 0.000 0.484 27 N N 2.726 121.431 118.700 0.008 0.000 2.747 27 N HA -0.151 4.589 4.740 -0.001 0.000 0.249 27 N C -0.920 174.600 175.510 0.017 0.000 1.107 27 N CA -0.017 53.038 53.050 0.009 0.000 0.707 27 N CB -0.211 38.287 38.487 0.019 0.000 1.054 27 N HN 0.301 nan 8.380 nan 0.000 0.555 28 V N 1.403 121.303 119.914 -0.023 0.000 2.461 28 V HA 0.506 4.626 4.120 -0.001 0.000 0.275 28 V C 1.010 177.075 176.094 -0.048 0.000 1.047 28 V CA -0.142 62.131 62.300 -0.046 0.000 0.955 28 V CB 1.270 32.988 31.823 -0.176 0.000 0.988 28 V HN 0.359 nan 8.190 nan 0.000 0.471 29 A N 5.564 128.379 122.820 -0.009 0.000 2.440 29 A HA 0.599 4.919 4.320 -0.001 0.000 0.251 29 A C -0.338 177.245 177.584 -0.001 0.000 1.089 29 A CA -0.149 51.886 52.037 -0.004 0.000 0.779 29 A CB 0.354 19.408 19.000 0.090 0.000 1.022 29 A HN 0.720 nan 8.150 nan 0.000 0.492 30 V N 4.619 124.479 119.914 -0.090 0.000 2.577 30 V HA 0.385 4.505 4.120 -0.001 0.000 0.303 30 V C -0.528 175.434 176.094 -0.220 0.000 1.042 30 V CA -0.562 61.688 62.300 -0.084 0.000 0.872 30 V CB 1.592 33.348 31.823 -0.112 0.000 0.998 30 V HN 0.960 nan 8.190 nan 0.000 0.423 31 H N 2.864 121.850 119.070 -0.141 0.000 2.529 31 H HA 0.640 5.196 4.556 -0.001 0.000 0.348 31 H C -1.163 173.934 175.328 -0.385 0.000 1.079 31 H CA -0.515 55.361 56.048 -0.286 0.000 1.198 31 H CB 2.604 32.199 29.762 -0.279 0.000 1.521 31 H HN 0.417 nan 8.280 nan 0.000 0.514 32 V N 4.643 124.341 119.914 -0.361 0.000 2.513 32 V HA 0.366 4.486 4.120 -0.001 0.000 0.299 32 V C -0.561 175.308 176.094 -0.375 0.000 1.035 32 V CA -0.619 61.568 62.300 -0.189 0.000 0.889 32 V CB 1.175 33.059 31.823 0.102 0.000 0.988 32 V HN 0.489 nan 8.190 nan 0.000 0.440 33 F N 2.521 122.564 119.950 0.156 0.000 2.577 33 F HA 0.696 5.223 4.527 -0.001 0.000 0.318 33 F C 0.143 176.046 175.800 0.172 0.000 1.065 33 F CA -0.788 57.335 58.000 0.205 0.000 0.929 33 F CB 1.901 40.986 39.000 0.140 0.000 1.237 33 F HN 0.292 nan 8.300 nan 0.000 0.468 34 R N 1.808 122.492 120.500 0.308 0.000 2.637 34 R HA 0.393 4.733 4.340 -0.001 0.000 0.291 34 R C -0.907 175.397 176.300 0.007 0.000 0.963 34 R CA -0.912 55.119 56.100 -0.115 0.000 0.901 34 R CB 1.634 31.680 30.300 -0.424 0.000 1.160 34 R HN 0.721 nan 8.270 nan 0.000 0.457 35 K N 2.202 122.441 120.400 -0.269 0.000 2.379 35 K HA 0.214 4.534 4.320 -0.001 0.000 0.284 35 K C -0.536 175.850 176.600 -0.356 0.000 1.044 35 K CA -0.062 55.882 56.287 -0.573 0.000 0.974 35 K CB 1.035 33.068 32.500 -0.779 0.000 0.962 35 K HN 0.642 nan 8.250 nan 0.000 0.474 36 A N 3.158 125.803 122.820 -0.291 0.000 2.257 36 A HA 0.463 4.783 4.320 -0.001 0.000 0.289 36 A C 1.123 178.589 177.584 -0.197 0.000 1.095 36 A CA 0.239 52.165 52.037 -0.186 0.000 0.836 36 A CB 0.721 19.651 19.000 -0.116 0.000 1.111 36 A HN 0.916 nan 8.150 nan 0.000 0.497 37 A N 0.364 123.101 122.820 -0.138 0.000 1.986 37 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 37 A C 1.321 178.831 177.584 -0.124 0.000 1.171 37 A CA 2.168 54.133 52.037 -0.121 0.000 0.640 37 A CB -0.672 18.278 19.000 -0.085 0.000 0.811 37 A HN 0.895 nan 8.150 nan 0.000 0.451 38 D N -1.607 118.720 120.400 -0.121 0.000 2.323 38 D HA 0.007 4.647 4.640 -0.001 0.000 0.239 38 D C -0.045 176.163 176.300 -0.152 0.000 1.129 38 D CA 0.488 54.420 54.000 -0.113 0.000 0.865 38 D CB -0.617 40.133 40.800 -0.084 0.000 0.913 38 D HN 0.400 nan 8.370 nan 0.000 0.517 39 D N -0.880 119.389 120.400 -0.218 0.000 3.041 39 D HA -0.137 4.503 4.640 -0.001 0.000 0.220 39 D C -0.648 175.427 176.300 -0.375 0.000 1.157 39 D CA 0.930 54.748 54.000 -0.304 0.000 0.876 39 D CB -1.264 39.405 40.800 -0.218 0.000 1.107 39 D HN 0.288 nan 8.370 nan 0.000 0.422 40 T N -0.367 113.994 114.554 -0.322 0.000 2.928 40 T HA 0.376 4.725 4.350 -0.001 0.000 0.284 40 T C 0.085 174.574 174.700 -0.351 0.000 1.008 40 T CA -0.306 61.631 62.100 -0.271 0.000 1.057 40 T CB 0.861 69.662 68.868 -0.112 0.000 1.018 40 T HN 0.050 nan 8.240 nan 0.000 0.493 41 W N 2.560 123.802 121.300 -0.096 0.000 2.387 41 W HA 0.339 4.999 4.660 -0.000 0.000 0.310 41 W C 0.502 177.036 176.519 0.025 0.000 1.181 41 W CA -0.726 56.561 57.345 -0.097 0.000 1.333 41 W CB 0.544 29.818 29.460 -0.309 0.000 1.286 41 W HN 0.347 nan 8.180 nan 0.000 0.455 42 E N 4.577 124.988 120.200 0.352 0.000 2.197 42 E HA 0.272 4.622 4.350 -0.001 0.000 0.281 42 E C -2.212 174.687 176.600 0.499 0.000 0.995 42 E CA -2.571 54.027 56.400 0.329 0.000 0.808 42 E CB 0.979 30.792 29.700 0.189 0.000 1.093 42 E HN 0.012 nan 8.360 nan 0.000 0.394 43 P HA -0.020 nan 4.420 nan 0.000 0.263 43 P C -0.238 177.191 177.300 0.216 0.000 1.195 43 P CA 0.465 63.726 63.100 0.269 0.000 0.762 43 P CB 0.193 32.008 31.700 0.193 0.000 0.799 44 F N 3.619 123.543 119.950 -0.043 0.000 2.532 44 F HA 0.562 5.089 4.527 -0.001 0.000 0.278 44 F C 0.175 175.956 175.800 -0.032 0.000 0.975 44 F CA 0.464 58.475 58.000 0.020 0.000 1.292 44 F CB 0.480 39.552 39.000 0.121 0.000 1.112 44 F HN 0.350 nan 8.300 nan 0.000 0.703 45 A N -0.207 122.591 122.820 -0.036 0.000 2.604 45 A HA 0.653 4.973 4.320 -0.001 0.000 0.295 45 A C -1.111 176.361 177.584 -0.185 0.000 1.067 45 A CA 0.106 52.051 52.037 -0.154 0.000 0.683 45 A CB 0.855 19.796 19.000 -0.098 0.000 1.281 45 A HN 0.505 nan 8.150 nan 0.000 0.407 46 S N -0.416 115.147 115.700 -0.229 0.000 2.615 46 S HA 0.975 5.445 4.470 -0.001 0.000 0.269 46 S C -0.271 174.168 174.600 -0.268 0.000 1.161 46 S CA -0.023 57.971 58.200 -0.342 0.000 0.817 46 S CB 1.148 63.997 63.200 -0.586 0.000 1.131 46 S HN 2.689 nan 8.310 nan 0.000 0.467 47 G N 0.331 108.959 108.800 -0.288 0.000 2.349 47 G HA2 0.537 4.497 3.960 -0.001 0.000 0.294 47 G HA3 0.537 4.497 3.960 -0.001 0.000 0.294 47 G C -2.376 172.426 174.900 -0.163 0.000 1.380 47 G CA -0.861 44.127 45.100 -0.185 0.000 0.811 47 G HN 0.611 nan 8.290 nan 0.000 0.519 48 K N 0.883 121.218 120.400 -0.108 0.000 2.316 48 K HA 0.596 4.916 4.320 -0.001 0.000 0.251 48 K C 0.309 176.865 176.600 -0.072 0.000 0.934 48 K CA -0.509 55.730 56.287 -0.081 0.000 0.802 48 K CB 1.843 34.312 32.500 -0.052 0.000 1.171 48 K HN 0.903 nan 8.250 nan 0.000 0.426 49 T N -0.908 113.601 114.554 -0.076 0.000 2.932 49 T HA 0.068 4.417 4.350 -0.001 0.000 0.312 49 T C 0.935 175.610 174.700 -0.042 0.000 1.071 49 T CA -0.488 61.568 62.100 -0.074 0.000 1.128 49 T CB 0.501 69.310 68.868 -0.099 0.000 0.984 49 T HN 0.550 nan 8.240 nan 0.000 0.549 50 S N 1.704 117.389 115.700 -0.025 0.000 2.640 50 S HA 0.184 4.653 4.470 -0.001 0.000 0.262 50 S C 1.144 175.741 174.600 -0.005 0.000 1.232 50 S CA -0.631 57.567 58.200 -0.004 0.000 0.988 50 S CB 0.217 63.430 63.200 0.023 0.000 1.034 50 S HN 0.799 nan 8.310 nan 0.000 0.569 51 E N 0.490 120.691 120.200 0.002 0.000 2.209 51 E HA -0.128 4.221 4.350 -0.001 0.000 0.196 51 E C 1.706 178.308 176.600 0.004 0.000 0.993 51 E CA 1.394 57.796 56.400 0.003 0.000 0.819 51 E CB -0.222 29.480 29.700 0.004 0.000 0.745 51 E HN 0.766 nan 8.360 nan 0.000 0.477 52 S N -1.217 114.488 115.700 0.008 0.000 2.605 52 S HA 0.233 4.702 4.470 -0.001 0.000 0.217 52 S C 1.380 175.977 174.600 -0.005 0.000 0.958 52 S CA 0.175 58.380 58.200 0.009 0.000 0.919 52 S CB 0.682 63.897 63.200 0.025 0.000 0.780 52 S HN 0.321 nan 8.310 nan 0.000 0.507 53 G N 0.577 109.363 108.800 -0.023 0.000 2.153 53 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.252 53 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.252 53 G C -0.318 174.536 174.900 -0.077 0.000 0.994 53 G CA 0.271 45.335 45.100 -0.060 0.000 0.698 53 G HN 0.627 nan 8.290 nan 0.000 0.521 54 E N -1.113 119.055 120.200 -0.053 0.000 2.244 54 E HA 0.715 5.065 4.350 -0.001 0.000 0.266 54 E C -0.890 175.626 176.600 -0.140 0.000 0.914 54 E CA -1.096 55.235 56.400 -0.115 0.000 0.794 54 E CB 2.270 31.966 29.700 -0.007 0.000 1.210 54 E HN 0.200 nan 8.360 nan 0.000 0.414 55 L N 2.584 123.630 121.223 -0.296 0.000 2.406 55 L HA 0.395 4.734 4.340 -0.001 0.000 0.270 55 L C -1.630 175.022 176.870 -0.363 0.000 0.982 55 L CA -0.188 54.518 54.840 -0.223 0.000 0.843 55 L CB 0.846 42.806 42.059 -0.166 0.000 1.225 55 L HN 0.579 nan 8.230 nan 0.000 0.412 56 H N 2.610 121.638 119.070 -0.070 0.000 2.737 56 H HA 0.746 5.302 4.556 -0.001 0.000 0.358 56 H C 0.743 176.026 175.328 -0.075 0.000 1.187 56 H CA -0.217 55.789 56.048 -0.069 0.000 1.221 56 H CB 1.858 31.586 29.762 -0.055 0.000 1.799 56 H HN 0.763 nan 8.280 nan 0.000 0.568 57 G N 0.414 109.247 108.800 0.056 0.000 2.176 57 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.252 57 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.252 57 G C 0.744 175.610 174.900 -0.058 0.000 1.024 57 G CA 0.601 45.696 45.100 -0.008 0.000 0.755 57 G HN 0.524 nan 8.290 nan 0.000 0.507 58 L N -1.220 119.953 121.223 -0.083 0.000 2.093 58 L HA 0.212 4.552 4.340 -0.001 0.000 0.208 58 L C 1.721 178.513 176.870 -0.130 0.000 1.085 58 L CA 1.951 56.726 54.840 -0.110 0.000 0.755 58 L CB 0.043 42.038 42.059 -0.108 0.000 0.904 58 L HN 0.496 nan 8.230 nan 0.000 0.435 59 T N -2.371 112.117 114.554 -0.111 0.000 2.665 59 T HA 0.409 4.759 4.350 -0.001 0.000 0.303 59 T C -1.036 173.641 174.700 -0.038 0.000 1.334 59 T CA -0.181 61.867 62.100 -0.087 0.000 1.011 59 T CB 1.595 70.476 68.868 0.022 0.000 1.573 59 T HN 0.133 nan 8.240 nan 0.000 0.492 60 T N -0.805 113.766 114.554 0.029 0.000 2.916 60 T HA 0.531 4.880 4.350 -0.001 0.000 0.292 60 T C 0.882 175.662 174.700 0.133 0.000 1.064 60 T CA -0.614 61.518 62.100 0.055 0.000 1.011 60 T CB 1.679 70.571 68.868 0.041 0.000 1.152 60 T HN 0.685 nan 8.240 nan 0.000 0.510 61 E N 0.534 120.807 120.200 0.123 0.000 2.110 61 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 61 E C 1.792 178.493 176.600 0.168 0.000 0.988 61 E CA 1.259 57.759 56.400 0.168 0.000 0.804 61 E CB -0.067 29.707 29.700 0.123 0.000 0.745 61 E HN 0.873 nan 8.360 nan 0.000 0.458 62 E N 1.045 121.320 120.200 0.124 0.000 2.038 62 E HA -0.279 4.071 4.350 -0.001 0.000 0.195 62 E C 2.035 178.721 176.600 0.144 0.000 1.000 62 E CA 1.572 58.037 56.400 0.108 0.000 0.803 62 E CB 0.082 29.828 29.700 0.075 0.000 0.750 62 E HN 0.105 nan 8.360 nan 0.000 0.448 63 E N -0.462 119.847 120.200 0.183 0.000 2.371 63 E HA -0.067 4.282 4.350 -0.001 0.000 0.194 63 E C 0.017 176.878 176.600 0.435 0.000 1.012 63 E CA 0.117 56.670 56.400 0.255 0.000 0.860 63 E CB -0.149 29.662 29.700 0.186 0.000 0.811 63 E HN 0.215 nan 8.360 nan 0.000 0.502 64 F N 2.759 122.836 119.950 0.212 0.000 2.640 64 F HA 0.210 4.737 4.527 -0.001 0.000 0.354 64 F C 0.063 175.930 175.800 0.113 0.000 1.213 64 F CA -1.252 56.851 58.000 0.172 0.000 1.314 64 F CB -0.463 38.567 39.000 0.051 0.000 1.679 64 F HN -0.158 nan 8.300 nan 0.000 0.622 65 V N 0.085 120.019 119.914 0.034 0.000 3.133 65 V HA 0.299 4.419 4.120 -0.001 0.000 0.305 65 V C 0.517 176.517 176.094 -0.157 0.000 1.084 65 V CA -1.129 61.142 62.300 -0.048 0.000 1.089 65 V CB 0.583 32.420 31.823 0.023 0.000 1.073 65 V HN 0.421 nan 8.190 nan 0.000 0.477 66 E N 1.254 121.384 120.200 -0.117 0.000 2.481 66 E HA 0.448 4.798 4.350 -0.001 0.000 0.263 66 E C 0.369 176.902 176.600 -0.110 0.000 0.992 66 E CA 1.057 57.393 56.400 -0.106 0.000 0.938 66 E CB 0.460 30.126 29.700 -0.056 0.000 0.933 66 E HN 1.226 nan 8.360 nan 0.000 0.453 67 G N 1.623 110.354 108.800 -0.116 0.000 2.320 67 G HA2 0.207 4.167 3.960 -0.001 0.000 0.297 67 G HA3 0.207 4.167 3.960 -0.001 0.000 0.297 67 G C -1.283 173.445 174.900 -0.287 0.000 1.344 67 G CA -1.075 43.869 45.100 -0.260 0.000 0.851 67 G HN 0.386 nan 8.290 nan 0.000 0.567 68 I N 0.689 121.028 120.570 -0.386 0.000 2.331 68 I HA 0.467 4.637 4.170 -0.001 0.000 0.292 68 I C -0.755 175.120 176.117 -0.403 0.000 0.998 68 I CA -0.540 60.603 61.300 -0.262 0.000 1.267 68 I CB 1.137 39.052 38.000 -0.142 0.000 1.386 68 I HN 0.412 nan 8.210 nan 0.000 0.476 69 Y N 4.682 124.771 120.300 -0.351 0.000 2.485 69 Y HA 0.478 5.028 4.550 -0.001 0.000 0.345 69 Y C -0.110 175.619 175.900 -0.285 0.000 0.998 69 Y CA -0.866 57.023 58.100 -0.351 0.000 1.059 69 Y CB 2.108 40.119 38.460 -0.749 0.000 1.234 69 Y HN 0.400 nan 8.280 nan 0.000 0.461 70 K N 1.794 122.170 120.400 -0.039 0.000 2.376 70 K HA 0.727 5.047 4.320 -0.001 0.000 0.257 70 K C -2.064 174.569 176.600 0.055 0.000 0.939 70 K CA -0.594 55.572 56.287 -0.202 0.000 0.809 70 K CB 1.357 33.297 32.500 -0.934 0.000 1.121 70 K HN 0.512 nan 8.250 nan 0.000 0.425 71 V N 4.023 124.000 119.914 0.106 0.000 2.357 71 V HA 0.286 4.406 4.120 -0.001 0.000 0.284 71 V C -0.605 175.508 176.094 0.032 0.000 1.018 71 V CA -0.679 61.683 62.300 0.103 0.000 0.841 71 V CB 1.258 33.172 31.823 0.152 0.000 0.991 71 V HN 0.837 nan 8.190 nan 0.000 0.437 72 E N 5.261 125.474 120.200 0.022 0.000 2.145 72 E HA 0.574 4.924 4.350 -0.001 0.000 0.270 72 E C -1.262 175.319 176.600 -0.032 0.000 0.906 72 E CA -0.612 55.751 56.400 -0.062 0.000 0.761 72 E CB 1.351 31.002 29.700 -0.082 0.000 1.116 72 E HN 0.666 nan 8.360 nan 0.000 0.408 73 I N 3.868 124.403 120.570 -0.059 0.000 2.330 73 I HA 0.122 4.292 4.170 -0.001 0.000 0.289 73 I C -0.164 175.948 176.117 -0.008 0.000 1.001 73 I CA -0.717 60.550 61.300 -0.054 0.000 1.193 73 I CB 1.380 39.308 38.000 -0.119 0.000 1.345 73 I HN 0.515 nan 8.210 nan 0.000 0.461 74 D N 4.901 125.318 120.400 0.027 0.000 2.600 74 D HA -0.005 4.634 4.640 -0.001 0.000 0.226 74 D C 1.518 177.853 176.300 0.058 0.000 1.119 74 D CA -0.024 54.019 54.000 0.071 0.000 1.051 74 D CB 0.502 41.352 40.800 0.085 0.000 1.106 74 D HN 0.676 nan 8.370 nan 0.000 0.491 75 T N -0.254 114.338 114.554 0.062 0.000 2.821 75 T HA -0.181 4.168 4.350 -0.001 0.000 0.267 75 T C 1.838 176.673 174.700 0.225 0.000 1.046 75 T CA 0.911 63.061 62.100 0.084 0.000 1.139 75 T CB -0.052 68.900 68.868 0.141 0.000 0.871 75 T HN 0.273 nan 8.240 nan 0.000 0.454 76 K N 1.087 121.620 120.400 0.220 0.000 2.032 76 K HA -0.104 4.216 4.320 -0.001 0.000 0.209 76 K C 2.578 179.286 176.600 0.180 0.000 1.048 76 K CA 1.661 58.081 56.287 0.223 0.000 0.927 76 K CB -0.395 32.179 32.500 0.123 0.000 0.712 76 K HN 0.339 nan 8.250 nan 0.000 0.441 77 S N -0.164 115.609 115.700 0.121 0.000 2.382 77 S HA -0.167 4.303 4.470 -0.001 0.000 0.228 77 S C 1.550 176.184 174.600 0.056 0.000 1.027 77 S CA 1.210 59.458 58.200 0.081 0.000 0.991 77 S CB -0.455 62.785 63.200 0.066 0.000 0.823 77 S HN 0.427 nan 8.310 nan 0.000 0.469 78 Y N 0.876 121.117 120.300 -0.098 0.000 2.097 78 Y HA -0.213 4.337 4.550 -0.001 0.000 0.282 78 Y C 1.856 177.612 175.900 -0.239 0.000 1.152 78 Y CA 1.461 59.413 58.100 -0.247 0.000 1.136 78 Y CB -0.557 37.633 38.460 -0.450 0.000 0.975 78 Y HN 0.290 nan 8.280 nan 0.000 0.498 79 W N 0.622 121.953 121.300 0.050 0.000 2.381 79 W HA -0.093 4.566 4.660 -0.001 0.000 0.301 79 W C 2.446 178.926 176.519 -0.065 0.000 1.205 79 W CA 1.166 58.493 57.345 -0.029 0.000 1.285 79 W CB -0.242 29.269 29.460 0.084 0.000 1.133 79 W HN -0.115 nan 8.180 nan 0.000 0.521 80 K N 0.240 120.745 120.400 0.176 0.000 2.103 80 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 80 K C 2.165 178.779 176.600 0.023 0.000 1.048 80 K CA 1.524 57.866 56.287 0.092 0.000 0.930 80 K CB -0.511 32.033 32.500 0.072 0.000 0.716 80 K HN 0.108 nan 8.250 nan 0.000 0.444 81 A N 0.549 123.344 122.820 -0.041 0.000 2.172 81 A HA -0.041 4.279 4.320 -0.001 0.000 0.216 81 A C 1.726 179.255 177.584 -0.093 0.000 1.154 81 A CA 0.982 52.973 52.037 -0.075 0.000 0.701 81 A CB -0.253 18.681 19.000 -0.109 0.000 0.789 81 A HN 0.184 nan 8.150 nan 0.000 0.465 82 L N -1.626 119.540 121.223 -0.094 0.000 2.607 82 L HA 0.252 4.592 4.340 -0.001 0.000 0.228 82 L C 1.491 178.382 176.870 0.034 0.000 1.123 82 L CA 0.500 55.311 54.840 -0.048 0.000 0.890 82 L CB 0.125 42.150 42.059 -0.057 0.000 1.103 82 L HN 0.508 nan 8.230 nan 0.000 0.468 83 G N 1.362 110.189 108.800 0.045 0.000 2.160 83 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.244 83 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.244 83 G C -0.023 174.924 174.900 0.078 0.000 1.022 83 G CA -0.072 45.060 45.100 0.053 0.000 0.741 83 G HN 0.294 nan 8.290 nan 0.000 0.508 84 I N 0.750 121.396 120.570 0.126 0.000 2.436 84 I HA 0.403 4.572 4.170 -0.001 0.000 0.289 84 I C 0.544 176.726 176.117 0.108 0.000 1.010 84 I CA -0.775 60.599 61.300 0.123 0.000 1.098 84 I CB 2.054 40.166 38.000 0.186 0.000 1.266 84 I HN 0.117 nan 8.210 nan 0.000 0.434 85 S N 8.171 123.905 115.700 0.056 0.000 2.455 85 S HA 0.367 4.836 4.470 -0.001 0.000 0.278 85 S C -2.150 172.416 174.600 -0.057 0.000 1.216 85 S CA -0.993 57.227 58.200 0.032 0.000 1.055 85 S CB 0.174 63.406 63.200 0.053 0.000 0.939 85 S HN 0.379 nan 8.310 nan 0.000 0.494 86 P HA 0.317 nan 4.420 nan 0.000 0.285 86 P C 0.274 177.337 177.300 -0.396 0.000 1.280 86 P CA -0.758 62.176 63.100 -0.276 0.000 0.862 86 P CB 0.789 32.485 31.700 -0.006 0.000 1.153 87 F N 0.714 120.184 119.950 -0.799 0.000 2.147 87 F HA 0.069 4.596 4.527 -0.000 0.000 0.291 87 F C 0.903 176.415 175.800 -0.480 0.000 1.093 87 F CA 1.014 58.520 58.000 -0.823 0.000 1.263 87 F CB -0.675 37.652 39.000 -1.122 0.000 1.036 87 F HN 0.297 nan 8.300 nan 0.000 0.481 88 H N 0.424 119.435 119.070 -0.099 0.000 2.562 88 H HA 0.160 4.715 4.556 -0.001 0.000 0.352 88 H C 1.217 176.456 175.328 -0.148 0.000 1.125 88 H CA -0.129 55.852 56.048 -0.112 0.000 1.379 88 H CB 0.694 30.557 29.762 0.168 0.000 1.464 88 H HN 0.052 nan 8.280 nan 0.000 0.563 89 E N 1.404 121.525 120.200 -0.132 0.000 2.107 89 E HA -0.065 4.285 4.350 -0.001 0.000 0.191 89 E C 0.391 176.955 176.600 -0.061 0.000 0.982 89 E CA 1.129 57.433 56.400 -0.161 0.000 0.809 89 E CB 0.163 29.689 29.700 -0.291 0.000 0.756 89 E HN 0.786 nan 8.360 nan 0.000 0.459 90 H N -3.397 115.706 119.070 0.054 0.000 2.887 90 H HA 0.627 5.183 4.556 -0.001 0.000 0.290 90 H C -1.412 173.844 175.328 -0.120 0.000 1.429 90 H CA -0.854 55.186 56.048 -0.014 0.000 1.137 90 H CB 0.884 30.630 29.762 -0.028 0.000 1.824 90 H HN -0.067 nan 8.280 nan 0.000 0.520 91 A N 1.169 123.960 122.820 -0.049 0.000 2.287 91 A HA 0.433 4.753 4.320 -0.001 0.000 0.317 91 A C -0.479 177.061 177.584 -0.072 0.000 1.220 91 A CA -0.678 51.101 52.037 -0.431 0.000 0.835 91 A CB 0.823 19.244 19.000 -0.965 0.000 1.180 91 A HN 0.581 nan 8.150 nan 0.000 0.500 92 E N 1.292 121.536 120.200 0.073 0.000 2.183 92 E HA 0.531 4.881 4.350 -0.001 0.000 0.271 92 E C -1.260 175.396 176.600 0.093 0.000 0.919 92 E CA -0.748 55.688 56.400 0.061 0.000 0.781 92 E CB 2.341 32.090 29.700 0.082 0.000 1.140 92 E HN 0.358 nan 8.360 nan 0.000 0.402 93 V N 3.269 123.237 119.914 0.090 0.000 2.443 93 V HA 0.300 4.419 4.120 -0.001 0.000 0.293 93 V C -0.501 175.743 176.094 0.250 0.000 1.021 93 V CA -0.798 61.606 62.300 0.174 0.000 0.848 93 V CB 1.695 33.615 31.823 0.162 0.000 0.998 93 V HN 0.403 nan 8.190 nan 0.000 0.424 94 V N 6.599 126.672 119.914 0.265 0.000 2.487 94 V HA 0.736 4.856 4.120 -0.001 0.000 0.298 94 V C -0.619 175.700 176.094 0.375 0.000 1.028 94 V CA -0.515 61.929 62.300 0.239 0.000 0.860 94 V CB 1.345 33.262 31.823 0.158 0.000 0.991 94 V HN 0.833 nan 8.190 nan 0.000 0.427 95 F N 1.157 121.212 119.950 0.175 0.000 2.668 95 F HA 0.747 5.273 4.527 -0.000 0.000 0.309 95 F C -0.463 175.447 175.800 0.184 0.000 1.117 95 F CA -0.902 57.198 58.000 0.167 0.000 0.951 95 F CB 1.419 40.518 39.000 0.165 0.000 1.323 95 F HN 0.219 nan 8.300 nan 0.000 0.451 96 T N 2.331 117.026 114.554 0.235 0.000 2.743 96 T HA 0.657 5.007 4.350 -0.001 0.000 0.293 96 T C 0.008 174.854 174.700 0.244 0.000 0.945 96 T CA -0.174 61.999 62.100 0.123 0.000 1.030 96 T CB 0.944 69.873 68.868 0.102 0.000 0.912 96 T HN 0.903 nan 8.240 nan 0.000 0.483 97 A N 3.719 126.590 122.820 0.085 0.000 2.354 97 A HA 0.664 4.983 4.320 -0.001 0.000 0.281 97 A C 0.639 178.244 177.584 0.034 0.000 1.174 97 A CA -0.419 51.608 52.037 -0.018 0.000 0.828 97 A CB -0.554 18.086 19.000 -0.600 0.000 1.099 97 A HN 1.036 nan 8.150 nan 0.000 0.516 105 Y N 0.778 121.069 120.300 -0.015 0.000 2.328 105 Y HA 0.388 4.938 4.550 -0.000 0.000 0.337 105 Y C 0.215 176.042 175.900 -0.121 0.000 0.966 105 Y CA -0.484 57.576 58.100 -0.067 0.000 1.136 105 Y CB 2.518 40.950 38.460 -0.046 0.000 1.170 105 Y HN 0.363 nan 8.280 nan 0.000 0.470 106 T N 5.468 120.012 114.554 -0.018 0.000 2.770 106 T HA 0.481 4.830 4.350 -0.001 0.000 0.283 106 T C -0.435 174.213 174.700 -0.087 0.000 0.988 106 T CA -0.519 61.545 62.100 -0.060 0.000 0.957 106 T CB 0.357 69.189 68.868 -0.060 0.000 0.930 106 T HN 0.245 nan 8.240 nan 0.000 0.443 107 I N 3.523 124.030 120.570 -0.104 0.000 2.307 107 I HA 0.546 4.716 4.170 -0.001 0.000 0.289 107 I C 0.440 176.507 176.117 -0.084 0.000 1.021 107 I CA -0.929 60.305 61.300 -0.109 0.000 1.224 107 I CB 0.433 38.365 38.000 -0.114 0.000 1.376 107 I HN 0.633 nan 8.210 nan 0.000 0.470 108 A N 5.616 128.398 122.820 -0.063 0.000 2.337 108 A HA 0.928 5.248 4.320 -0.001 0.000 0.329 108 A C -0.360 177.209 177.584 -0.024 0.000 1.146 108 A CA -0.512 51.495 52.037 -0.050 0.000 0.800 108 A CB 1.455 20.432 19.000 -0.038 0.000 1.220 108 A HN 0.798 nan 8.150 nan 0.000 0.472 109 A N 1.418 124.220 122.820 -0.030 0.000 2.393 109 A HA 0.673 4.993 4.320 -0.001 0.000 0.306 109 A C -1.335 176.254 177.584 0.008 0.000 1.050 109 A CA -0.419 51.618 52.037 0.001 0.000 0.724 109 A CB 1.173 20.145 19.000 -0.048 0.000 1.248 109 A HN 1.509 nan 8.150 nan 0.000 0.424 110 L N 3.172 124.438 121.223 0.071 0.000 2.305 110 L HA 0.688 5.028 4.340 -0.001 0.000 0.284 110 L C -1.249 175.721 176.870 0.167 0.000 1.013 110 L CA -0.273 54.619 54.840 0.086 0.000 0.819 110 L CB 0.983 43.093 42.059 0.084 0.000 1.227 110 L HN 0.613 nan 8.230 nan 0.000 0.417 111 L N 4.439 125.774 121.223 0.187 0.000 2.322 111 L HA 0.675 5.015 4.340 -0.001 0.000 0.281 111 L C -0.058 177.147 176.870 0.558 0.000 1.014 111 L CA -0.356 54.703 54.840 0.366 0.000 0.815 111 L CB 1.710 43.930 42.059 0.268 0.000 1.247 111 L HN 0.612 nan 8.230 nan 0.000 0.421 112 S N 2.139 118.141 115.700 0.502 0.000 2.634 112 S HA 0.456 4.925 4.470 -0.001 0.000 0.296 112 S C -1.997 172.551 174.600 -0.087 0.000 1.104 112 S CA -1.037 57.323 58.200 0.267 0.000 0.920 112 S CB 2.402 65.689 63.200 0.146 0.000 1.111 112 S HN 0.357 nan 8.310 nan 0.000 0.493 113 P HA -0.090 nan 4.420 nan 0.000 0.216 113 P C 0.068 177.223 177.300 -0.243 0.000 1.153 113 P CA 1.492 64.088 63.100 -0.840 0.000 0.858 113 P CB 0.055 31.420 31.700 -0.558 0.000 0.789 114 Y N -2.053 118.185 120.300 -0.104 0.000 2.636 114 Y HA 0.465 5.015 4.550 -0.000 0.000 0.260 114 Y C 0.634 176.598 175.900 0.108 0.000 1.177 114 Y CA -0.085 57.998 58.100 -0.028 0.000 1.209 114 Y CB 0.528 38.893 38.460 -0.159 0.000 1.166 114 Y HN -0.176 nan 8.280 nan 0.000 0.531 115 S N 0.079 115.993 115.700 0.355 0.000 2.537 115 S HA 0.634 5.103 4.470 -0.001 0.000 0.271 115 S C -1.772 173.011 174.600 0.305 0.000 1.148 115 S CA -0.532 57.833 58.200 0.274 0.000 0.868 115 S CB 0.748 64.022 63.200 0.123 0.000 1.115 115 S HN 0.198 nan 8.310 nan 0.000 0.461 116 Y N -0.125 120.220 120.300 0.074 0.000 2.597 116 Y HA 0.860 5.410 4.550 -0.000 0.000 0.340 116 Y C -0.856 175.055 175.900 0.017 0.000 1.097 116 Y CA -0.933 57.193 58.100 0.044 0.000 1.037 116 Y CB 1.080 39.543 38.460 0.005 0.000 1.305 116 Y HN 0.437 nan 8.280 nan 0.000 0.463 117 S N 1.045 116.862 115.700 0.196 0.000 2.513 117 S HA 0.727 5.197 4.470 -0.001 0.000 0.299 117 S C -1.048 173.661 174.600 0.183 0.000 1.087 117 S CA -0.754 57.508 58.200 0.103 0.000 1.012 117 S CB 1.859 65.093 63.200 0.057 0.000 1.044 117 S HN 0.830 nan 8.310 nan 0.000 0.485 118 T N 1.776 116.415 114.554 0.141 0.000 2.912 118 T HA 0.726 5.076 4.350 -0.001 0.000 0.299 118 T C -1.201 173.530 174.700 0.052 0.000 1.052 118 T CA -0.262 61.904 62.100 0.110 0.000 0.996 118 T CB 1.310 70.268 68.868 0.149 0.000 1.070 118 T HN 0.568 nan 8.240 nan 0.000 0.465 119 T N 2.495 117.059 114.554 0.017 0.000 2.903 119 T HA 0.794 5.144 4.350 -0.001 0.000 0.299 119 T C -1.025 173.652 174.700 -0.039 0.000 1.093 119 T CA -0.736 61.360 62.100 -0.006 0.000 1.002 119 T CB 1.685 70.549 68.868 -0.007 0.000 1.127 119 T HN 0.866 nan 8.240 nan 0.000 0.488 120 A N 1.617 124.403 122.820 -0.056 0.000 2.318 120 A HA 0.757 5.077 4.320 -0.001 0.000 0.317 120 A C -0.720 176.811 177.584 -0.087 0.000 1.159 120 A CA -0.635 51.345 52.037 -0.096 0.000 0.799 120 A CB 0.816 19.740 19.000 -0.126 0.000 1.194 120 A HN 0.662 nan 8.150 nan 0.000 0.479 121 V N 3.290 123.147 119.914 -0.096 0.000 2.357 121 V HA 0.432 4.551 4.120 -0.001 0.000 0.284 121 V C -0.462 175.544 176.094 -0.147 0.000 1.018 121 V CA -0.436 61.806 62.300 -0.096 0.000 0.841 121 V CB 1.345 33.127 31.823 -0.067 0.000 0.991 121 V HN 0.612 nan 8.190 nan 0.000 0.437 122 V N 5.004 124.807 119.914 -0.186 0.000 2.349 122 V HA 0.694 4.814 4.120 -0.001 0.000 0.284 122 V C 0.247 176.218 176.094 -0.204 0.000 1.014 122 V CA -0.159 61.954 62.300 -0.312 0.000 0.826 122 V CB 1.541 33.099 31.823 -0.441 0.000 1.009 122 V HN 1.048 nan 8.190 nan 0.000 0.431 123 T N 0.000 114.456 114.554 -0.164 0.000 3.816 123 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 123 T CA 0.000 62.046 62.100 -0.091 0.000 1.349 123 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658