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 2x1a_1_A DATA FIRST_RESID 15 DATA SEQUENCE GPSRVVYLGS IPYDQTEEQI LDLCSNVGPV INLKMMFDPQ TGRSKGYAFI DATA SEQUENCE EFRDLESSAS AVRNLNGYQL GSRFLKCGYS SNSDISG 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 15 G C 0.000 174.846 174.900 -0.089 0.000 0.946 15 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 16 P HA 0.733 nan 4.420 nan 0.000 0.276 16 P C -0.924 176.334 177.300 -0.070 0.000 1.252 16 P CA -0.468 62.549 63.100 -0.139 0.000 0.802 16 P CB 1.754 33.392 31.700 -0.103 0.000 1.035 17 S N -0.609 115.058 115.700 -0.054 0.000 2.575 17 S HA 0.324 4.790 4.470 -0.006 0.000 0.278 17 S C 0.466 175.172 174.600 0.175 0.000 1.139 17 S CA -0.781 57.470 58.200 0.085 0.000 0.954 17 S CB 1.075 64.372 63.200 0.162 0.000 1.054 17 S HN 0.391 nan 8.310 nan 0.000 0.483 18 R N 2.014 122.613 120.500 0.165 0.000 2.310 18 R HA 0.214 4.550 4.340 -0.006 0.000 0.202 18 R C -0.161 176.308 176.300 0.283 0.000 0.933 18 R CA 0.320 56.547 56.100 0.211 0.000 1.054 18 R CB 0.207 30.602 30.300 0.159 0.000 0.985 18 R HN 0.365 nan 8.270 nan 0.000 0.489 19 V N 1.861 121.933 119.914 0.263 0.000 2.435 19 V HA 0.311 4.428 4.120 -0.006 0.000 0.290 19 V C 0.079 176.367 176.094 0.325 0.000 1.030 19 V CA -0.907 61.556 62.300 0.271 0.000 0.881 19 V CB 1.678 33.625 31.823 0.206 0.000 0.983 19 V HN -0.048 nan 8.190 nan 0.000 0.445 20 V N 2.627 122.733 119.914 0.319 0.000 2.919 20 V HA 0.677 4.793 4.120 -0.006 0.000 0.316 20 V C -1.007 175.255 176.094 0.279 0.000 1.077 20 V CA -0.985 61.471 62.300 0.261 0.000 0.977 20 V CB 1.802 33.734 31.823 0.181 0.000 1.039 20 V HN 0.762 nan 8.190 nan 0.000 0.441 21 Y N 3.715 124.073 120.300 0.096 0.000 2.323 21 Y HA 0.759 5.297 4.550 -0.021 0.000 0.331 21 Y C -0.840 175.006 175.900 -0.090 0.000 1.092 21 Y CA -0.870 57.198 58.100 -0.053 0.000 1.150 21 Y CB 1.740 40.203 38.460 0.006 0.000 1.200 21 Y HN 0.831 nan 8.280 nan 0.000 0.472 22 L N 6.756 127.498 121.223 -0.803 0.000 2.372 22 L HA 0.796 5.133 4.340 -0.006 0.000 0.273 22 L C -0.430 175.927 176.870 -0.854 0.000 0.989 22 L CA -0.072 54.399 54.840 -0.616 0.000 0.841 22 L CB 1.319 43.198 42.059 -0.300 0.000 1.225 22 L HN 0.838 nan 8.230 nan 0.000 0.414 23 G N 1.140 109.525 108.800 -0.692 0.000 2.816 23 G HA2 0.459 4.416 3.960 -0.006 0.000 0.288 23 G HA3 0.459 4.416 3.960 -0.006 0.000 0.288 23 G C -0.011 174.813 174.900 -0.125 0.000 1.334 23 G CA -0.101 44.759 45.100 -0.401 0.000 0.978 23 G HN 0.816 nan 8.290 nan 0.000 0.493 24 S N -1.662 113.998 115.700 -0.066 0.000 3.561 24 S HA -0.196 4.271 4.470 -0.006 0.000 0.318 24 S C 0.535 175.064 174.600 -0.119 0.000 1.181 24 S CA 0.548 58.703 58.200 -0.075 0.000 0.916 24 S CB -1.752 61.438 63.200 -0.016 0.000 0.966 24 S HN 0.573 nan 8.310 nan 0.000 0.550 25 I N 2.072 122.562 120.570 -0.134 0.000 2.496 25 I HA 0.222 4.388 4.170 -0.006 0.000 0.285 25 I C -1.747 174.251 176.117 -0.198 0.000 1.080 25 I CA -2.196 59.025 61.300 -0.133 0.000 1.404 25 I CB 0.457 38.387 38.000 -0.117 0.000 1.403 25 I HN 0.091 nan 8.210 nan 0.000 0.539 26 P HA -0.109 nan 4.420 nan 0.000 0.261 26 P C -0.042 177.191 177.300 -0.112 0.000 1.173 26 P CA 0.320 63.305 63.100 -0.191 0.000 0.760 26 P CB 0.183 31.816 31.700 -0.112 0.000 0.783 27 Y N 1.968 122.253 120.300 -0.024 0.000 2.315 27 Y HA -0.207 4.335 4.550 -0.012 0.000 0.288 27 Y C 1.987 177.880 175.900 -0.013 0.000 1.154 27 Y CA 1.695 59.783 58.100 -0.021 0.000 1.229 27 Y CB -1.012 37.445 38.460 -0.004 0.000 0.980 27 Y HN 0.432 nan 8.280 nan 0.000 0.540 28 D N -1.052 119.427 120.400 0.132 0.000 2.363 28 D HA -0.091 4.546 4.640 -0.006 0.000 0.220 28 D C 0.237 176.567 176.300 0.050 0.000 0.994 28 D CA 0.218 54.266 54.000 0.081 0.000 0.890 28 D CB -0.442 40.391 40.800 0.055 0.000 0.906 28 D HN 0.177 nan 8.370 nan 0.000 0.530 29 Q N 1.196 121.014 119.800 0.030 0.000 2.311 29 Q HA 0.151 4.488 4.340 -0.006 0.000 0.272 29 Q C 0.589 176.604 176.000 0.025 0.000 1.012 29 Q CA 0.285 56.096 55.803 0.013 0.000 0.891 29 Q CB 1.079 29.809 28.738 -0.013 0.000 1.201 29 Q HN 0.392 nan 8.270 nan 0.000 0.391 30 T N -1.641 112.932 114.554 0.032 0.000 2.847 30 T HA 0.145 4.491 4.350 -0.006 0.000 0.279 30 T C 1.082 175.807 174.700 0.041 0.000 0.984 30 T CA -0.712 61.420 62.100 0.054 0.000 0.988 30 T CB 1.268 70.166 68.868 0.050 0.000 1.040 30 T HN 0.652 nan 8.240 nan 0.000 0.528 31 E N 0.530 120.776 120.200 0.077 0.000 2.077 31 E HA -0.139 4.208 4.350 -0.006 0.000 0.193 31 E C 2.542 179.158 176.600 0.027 0.000 0.989 31 E CA 1.669 58.108 56.400 0.064 0.000 0.800 31 E CB -0.585 29.190 29.700 0.125 0.000 0.746 31 E HN 0.869 nan 8.360 nan 0.000 0.452 32 E N 0.908 121.124 120.200 0.027 0.000 2.058 32 E HA -0.299 4.048 4.350 -0.006 0.000 0.194 32 E C 1.835 178.439 176.600 0.006 0.000 0.997 32 E CA 1.714 58.122 56.400 0.013 0.000 0.801 32 E CB -0.861 28.848 29.700 0.014 0.000 0.746 32 E HN 0.477 nan 8.360 nan 0.000 0.450 33 Q N -0.893 118.913 119.800 0.010 0.000 2.061 33 Q HA -0.112 4.224 4.340 -0.006 0.000 0.204 33 Q C 2.364 178.362 176.000 -0.003 0.000 0.984 33 Q CA 1.542 57.349 55.803 0.006 0.000 0.846 33 Q CB -0.165 28.579 28.738 0.011 0.000 0.902 33 Q HN 0.526 nan 8.270 nan 0.000 0.421 34 I N 0.322 120.883 120.570 -0.014 0.000 2.353 34 I HA -0.191 3.976 4.170 -0.006 0.000 0.248 34 I C 2.251 178.345 176.117 -0.039 0.000 1.119 34 I CA 0.687 61.967 61.300 -0.033 0.000 1.417 34 I CB -1.095 36.870 38.000 -0.058 0.000 1.078 34 I HN 0.259 nan 8.210 nan 0.000 0.421 35 L N 1.362 122.565 121.223 -0.034 0.000 2.012 35 L HA -0.233 4.103 4.340 -0.006 0.000 0.210 35 L C 2.066 178.921 176.870 -0.026 0.000 1.073 35 L CA 2.029 56.846 54.840 -0.040 0.000 0.748 35 L CB -0.849 41.193 42.059 -0.028 0.000 0.891 35 L HN 0.156 nan 8.230 nan 0.000 0.431 36 D N -0.713 119.678 120.400 -0.014 0.000 2.104 36 D HA -0.203 4.433 4.640 -0.006 0.000 0.194 36 D C 2.177 178.471 176.300 -0.010 0.000 0.994 36 D CA 1.632 55.629 54.000 -0.007 0.000 0.830 36 D CB -0.348 40.451 40.800 -0.000 0.000 0.959 36 D HN 0.340 nan 8.370 nan 0.000 0.452 37 L N 0.688 121.900 121.223 -0.019 0.000 1.989 37 L HA -0.185 4.151 4.340 -0.006 0.000 0.211 37 L C 2.280 179.129 176.870 -0.035 0.000 1.071 37 L CA 1.739 56.551 54.840 -0.046 0.000 0.749 37 L CB -0.714 41.313 42.059 -0.053 0.000 0.890 37 L HN 0.072 nan 8.230 nan 0.000 0.431 38 C N -0.986 118.314 119.300 -0.001 0.000 2.425 38 C HA -0.091 4.366 4.460 -0.006 0.000 0.277 38 C C 2.880 177.961 174.990 0.152 0.000 1.280 38 C CA 1.059 60.133 59.018 0.094 0.000 1.744 38 C CB -1.232 26.514 27.740 0.010 0.000 1.989 38 C HN 0.647 nan 8.230 nan 0.000 0.491 39 S N 1.022 116.757 115.700 0.058 0.000 2.419 39 S HA -0.163 4.304 4.470 -0.006 0.000 0.233 39 S C 1.871 176.507 174.600 0.061 0.000 1.016 39 S CA 0.928 59.166 58.200 0.064 0.000 0.974 39 S CB -0.479 62.733 63.200 0.020 0.000 0.786 39 S HN 0.654 nan 8.310 nan 0.000 0.492 40 N N 1.452 120.169 118.700 0.028 0.000 2.166 40 N HA -0.079 4.657 4.740 -0.006 0.000 0.186 40 N C 1.605 177.114 175.510 -0.002 0.000 1.019 40 N CA 1.113 54.164 53.050 0.002 0.000 0.856 40 N CB -0.225 38.244 38.487 -0.031 0.000 0.993 40 N HN 0.241 nan 8.380 nan 0.000 0.426 41 V N -0.577 119.341 119.914 0.007 0.000 2.323 41 V HA 0.112 4.228 4.120 -0.006 0.000 0.244 41 V C 1.381 177.460 176.094 -0.024 0.000 1.041 41 V CA 1.474 63.752 62.300 -0.037 0.000 1.025 41 V CB -0.464 31.311 31.823 -0.080 0.000 0.656 41 V HN 0.494 nan 8.190 nan 0.000 0.451 42 G N -1.016 107.846 108.800 0.104 0.000 2.495 42 G HA2 0.431 4.387 3.960 -0.006 0.000 0.294 42 G HA3 0.431 4.387 3.960 -0.006 0.000 0.294 42 G C -3.320 171.753 174.900 0.288 0.000 1.397 42 G CA -0.746 44.431 45.100 0.128 0.000 0.790 42 G HN -0.046 nan 8.290 nan 0.000 0.486 43 P HA 0.307 nan 4.420 nan 0.000 0.270 43 P C -0.161 177.250 177.300 0.185 0.000 1.242 43 P CA 0.020 63.220 63.100 0.167 0.000 0.768 43 P CB 1.261 33.027 31.700 0.111 0.000 0.820 44 V N 6.068 125.998 119.914 0.027 0.000 2.407 44 V HA 0.090 4.206 4.120 -0.006 0.000 0.278 44 V C 1.769 177.805 176.094 -0.097 0.000 1.037 44 V CA -0.269 61.926 62.300 -0.174 0.000 0.900 44 V CB 1.267 32.935 31.823 -0.258 0.000 0.983 44 V HN 0.440 nan 8.190 nan 0.000 0.459 45 I N 3.034 123.544 120.570 -0.101 0.000 2.429 45 I HA 0.130 4.296 4.170 -0.006 0.000 0.247 45 I C 0.807 176.888 176.117 -0.061 0.000 1.099 45 I CA 1.112 62.383 61.300 -0.048 0.000 1.422 45 I CB -0.369 37.623 38.000 -0.014 0.000 1.112 45 I HN 0.746 nan 8.210 nan 0.000 0.430 46 N N 0.415 119.060 118.700 -0.092 0.000 2.308 46 N HA 0.347 5.083 4.740 -0.006 0.000 0.283 46 N C -1.691 173.762 175.510 -0.096 0.000 1.105 46 N CA -0.432 52.577 53.050 -0.068 0.000 0.840 46 N CB 2.010 40.479 38.487 -0.029 0.000 1.633 46 N HN -0.085 nan 8.380 nan 0.000 0.476 47 L N 2.876 124.058 121.223 -0.068 0.000 2.325 47 L HA 0.547 4.883 4.340 -0.006 0.000 0.281 47 L C -1.038 175.830 176.870 -0.002 0.000 1.004 47 L CA -0.523 54.280 54.840 -0.061 0.000 0.823 47 L CB 1.023 43.035 42.059 -0.079 0.000 1.236 47 L HN 0.731 nan 8.230 nan 0.000 0.415 48 K N 6.613 127.034 120.400 0.035 0.000 2.414 48 K HA 0.323 4.639 4.320 -0.006 0.000 0.251 48 K C -0.672 175.949 176.600 0.034 0.000 1.037 48 K CA -0.469 55.866 56.287 0.079 0.000 0.980 48 K CB 0.948 33.533 32.500 0.142 0.000 1.280 48 K HN 0.760 nan 8.250 nan 0.000 0.451 49 M N 4.907 124.502 119.600 -0.008 0.000 2.216 49 M HA 0.281 4.758 4.480 -0.006 0.000 0.356 49 M C -0.764 175.357 176.300 -0.298 0.000 1.205 49 M CA -0.430 54.748 55.300 -0.202 0.000 1.122 49 M CB 0.773 33.254 32.600 -0.198 0.000 1.571 49 M HN 0.435 nan 8.290 nan 0.000 0.464 50 M N 4.981 124.237 119.600 -0.574 0.000 2.233 50 M HA 0.446 4.922 4.480 -0.006 0.000 0.355 50 M C -1.296 174.617 176.300 -0.645 0.000 1.191 50 M CA 0.106 55.102 55.300 -0.508 0.000 1.101 50 M CB 0.375 32.466 32.600 -0.848 0.000 1.592 50 M HN 0.578 nan 8.290 nan 0.000 0.461 51 F N 0.067 119.969 119.950 -0.079 0.000 2.588 51 F HA 0.304 4.832 4.527 0.001 0.000 0.314 51 F C 0.160 175.954 175.800 -0.009 0.000 1.069 51 F CA -1.220 56.759 58.000 -0.036 0.000 0.931 51 F CB 1.351 40.332 39.000 -0.031 0.000 1.260 51 F HN 0.468 nan 8.300 nan 0.000 0.465 52 D N 3.457 123.971 120.400 0.189 0.000 2.336 52 D HA 0.242 4.878 4.640 -0.006 0.000 0.249 52 D C -1.716 174.647 176.300 0.104 0.000 1.213 52 D CA -2.282 51.784 54.000 0.110 0.000 0.870 52 D CB 1.301 42.132 40.800 0.053 0.000 1.076 52 D HN 0.075 nan 8.370 nan 0.000 0.483 53 P HA -0.131 nan 4.420 nan 0.000 0.221 53 P C 1.017 178.329 177.300 0.018 0.000 1.150 53 P CA 0.964 64.091 63.100 0.044 0.000 0.800 53 P CB 0.389 32.112 31.700 0.039 0.000 0.787 54 Q N -0.245 119.567 119.800 0.021 0.000 2.079 54 Q HA -0.076 4.260 4.340 -0.006 0.000 0.200 54 Q C 2.073 178.074 176.000 0.003 0.000 0.974 54 Q CA 2.239 58.048 55.803 0.009 0.000 0.840 54 Q CB -0.548 28.195 28.738 0.010 0.000 0.898 54 Q HN 0.380 nan 8.270 nan 0.000 0.430 55 T N -4.564 109.995 114.554 0.008 0.000 3.037 55 T HA 0.274 4.620 4.350 -0.006 0.000 0.251 55 T C 1.392 176.096 174.700 0.006 0.000 1.079 55 T CA 0.539 62.641 62.100 0.002 0.000 1.067 55 T CB 0.676 69.542 68.868 -0.003 0.000 0.948 55 T HN 0.413 nan 8.240 nan 0.000 0.496 56 G N 1.850 110.661 108.800 0.018 0.000 2.148 56 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.254 56 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.254 56 G C 0.104 175.078 174.900 0.124 0.000 0.981 56 G CA -0.030 45.069 45.100 -0.001 0.000 0.670 56 G HN 0.686 nan 8.290 nan 0.000 0.528 57 R N 0.472 121.062 120.500 0.150 0.000 2.459 57 R HA 0.542 4.878 4.340 -0.006 0.000 0.281 57 R C 0.865 177.301 176.300 0.227 0.000 1.050 57 R CA 0.245 56.439 56.100 0.157 0.000 1.055 57 R CB 1.135 31.436 30.300 0.002 0.000 1.045 57 R HN 0.278 nan 8.270 nan 0.000 0.495 58 S N 1.313 117.099 115.700 0.143 0.000 2.549 58 S HA -0.005 4.461 4.470 -0.006 0.000 0.286 58 S C 0.824 175.396 174.600 -0.048 0.000 1.314 58 S CA -0.201 57.912 58.200 -0.144 0.000 1.062 58 S CB 0.537 63.677 63.200 -0.099 0.000 0.865 58 S HN 0.445 nan 8.310 nan 0.000 0.498 59 K N 3.278 123.621 120.400 -0.095 0.000 2.444 59 K HA 0.142 4.459 4.320 -0.006 0.000 0.193 59 K C 1.402 178.236 176.600 0.389 0.000 1.024 59 K CA 0.755 57.136 56.287 0.157 0.000 1.077 59 K CB -0.533 32.066 32.500 0.165 0.000 0.833 59 K HN 1.092 nan 8.250 nan 0.000 0.517 60 G N 1.821 110.747 108.800 0.210 0.000 2.160 60 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.244 60 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.244 60 G C -0.221 174.730 174.900 0.085 0.000 1.022 60 G CA 0.860 46.021 45.100 0.101 0.000 0.741 60 G HN 0.473 nan 8.290 nan 0.000 0.508 61 Y N -3.229 116.950 120.300 -0.201 0.000 2.638 61 Y HA 0.818 5.385 4.550 0.027 0.000 0.335 61 Y C -0.329 175.335 175.900 -0.393 0.000 1.155 61 Y CA -1.012 56.876 58.100 -0.352 0.000 1.046 61 Y CB 0.764 39.014 38.460 -0.351 0.000 1.303 61 Y HN 1.195 nan 8.280 nan 0.000 0.460 62 A N 1.474 123.962 122.820 -0.552 0.000 2.609 62 A HA 0.818 5.134 4.320 -0.006 0.000 0.291 62 A C -2.403 174.798 177.584 -0.640 0.000 1.096 62 A CA -0.870 50.865 52.037 -0.503 0.000 0.684 62 A CB 1.198 20.017 19.000 -0.301 0.000 1.282 62 A HN 0.643 nan 8.150 nan 0.000 0.412 63 F N 0.167 120.077 119.950 -0.066 0.000 2.482 63 F HA 0.693 5.217 4.527 -0.004 0.000 0.331 63 F C -0.334 175.438 175.800 -0.048 0.000 1.115 63 F CA -0.382 57.620 58.000 0.004 0.000 0.955 63 F CB 1.975 41.011 39.000 0.060 0.000 1.136 63 F HN 0.274 nan 8.300 nan 0.000 0.452 64 I N 2.006 122.632 120.570 0.094 0.000 2.418 64 I HA 0.257 4.423 4.170 -0.006 0.000 0.287 64 I C -0.435 175.634 176.117 -0.081 0.000 1.008 64 I CA -0.562 60.678 61.300 -0.100 0.000 1.104 64 I CB 1.870 39.704 38.000 -0.276 0.000 1.264 64 I HN 0.555 nan 8.210 nan 0.000 0.438 65 E N 6.112 126.236 120.200 -0.127 0.000 2.146 65 E HA 0.438 4.784 4.350 -0.006 0.000 0.282 65 E C -1.300 175.192 176.600 -0.179 0.000 0.989 65 E CA -0.423 55.949 56.400 -0.046 0.000 0.799 65 E CB 0.785 30.486 29.700 0.001 0.000 1.088 65 E HN 0.361 nan 8.360 nan 0.000 0.397 66 F N 2.319 122.300 119.950 0.052 0.000 2.411 66 F HA 0.359 4.880 4.527 -0.009 0.000 0.324 66 F C 1.804 177.626 175.800 0.036 0.000 1.086 66 F CA -0.703 57.320 58.000 0.038 0.000 1.028 66 F CB 0.878 39.901 39.000 0.039 0.000 1.284 66 F HN 0.454 nan 8.300 nan 0.000 0.501 67 R N -0.167 120.478 120.500 0.243 0.000 2.115 67 R HA -0.086 4.251 4.340 -0.006 0.000 0.230 67 R C -0.764 175.608 176.300 0.120 0.000 1.111 67 R CA 1.661 57.842 56.100 0.135 0.000 0.976 67 R CB -0.350 30.015 30.300 0.108 0.000 0.870 67 R HN 0.897 nan 8.270 nan 0.000 0.445 68 D N -3.316 117.167 120.400 0.137 0.000 2.677 68 D HA 0.070 4.706 4.640 -0.006 0.000 0.298 68 D C 0.691 177.041 176.300 0.084 0.000 1.250 68 D CA -0.706 53.347 54.000 0.089 0.000 0.888 68 D CB 0.213 41.047 40.800 0.056 0.000 1.397 68 D HN -0.151 nan 8.370 nan 0.000 0.461 69 L N -0.304 120.953 121.223 0.056 0.000 2.156 69 L HA -0.005 4.332 4.340 -0.006 0.000 0.208 69 L C 2.039 178.927 176.870 0.031 0.000 1.095 69 L CA 1.063 55.934 54.840 0.052 0.000 0.770 69 L CB -0.415 41.659 42.059 0.025 0.000 0.914 69 L HN 0.488 nan 8.230 nan 0.000 0.439 70 E N -0.116 120.087 120.200 0.006 0.000 2.077 70 E HA -0.168 4.179 4.350 -0.006 0.000 0.193 70 E C 2.333 178.885 176.600 -0.079 0.000 0.989 70 E CA 1.453 57.842 56.400 -0.019 0.000 0.800 70 E CB 0.014 29.705 29.700 -0.016 0.000 0.746 70 E HN 0.356 nan 8.360 nan 0.000 0.452 71 S N 0.619 116.249 115.700 -0.117 0.000 2.383 71 S HA -0.136 4.330 4.470 -0.006 0.000 0.227 71 S C 2.231 176.436 174.600 -0.659 0.000 1.026 71 S CA 1.214 59.221 58.200 -0.321 0.000 0.981 71 S CB -0.144 62.932 63.200 -0.208 0.000 0.818 71 S HN 0.345 nan 8.310 nan 0.000 0.472 72 S N 2.601 118.068 115.700 -0.389 0.000 2.368 72 S HA -0.002 4.464 4.470 -0.006 0.000 0.225 72 S C 2.098 176.610 174.600 -0.147 0.000 1.030 72 S CA 0.902 58.942 58.200 -0.266 0.000 0.999 72 S CB -0.710 62.596 63.200 0.177 0.000 0.844 72 S HN 0.495 nan 8.310 nan 0.000 0.459 73 A N 1.501 124.339 122.820 0.030 0.000 1.933 73 A HA -0.030 4.286 4.320 -0.006 0.000 0.218 73 A C 2.436 179.980 177.584 -0.066 0.000 1.175 73 A CA 1.906 54.003 52.037 0.101 0.000 0.628 73 A CB -1.327 17.757 19.000 0.140 0.000 0.814 73 A HN 0.574 nan 8.150 nan 0.000 0.444 74 S N -0.603 115.009 115.700 -0.146 0.000 2.383 74 S HA -0.000 4.466 4.470 -0.006 0.000 0.227 74 S C 2.167 176.641 174.600 -0.209 0.000 1.026 74 S CA 1.429 59.532 58.200 -0.163 0.000 0.981 74 S CB -0.455 62.638 63.200 -0.178 0.000 0.818 74 S HN 0.789 nan 8.310 nan 0.000 0.472 75 A N 0.864 123.483 122.820 -0.334 0.000 1.877 75 A HA -0.035 4.281 4.320 -0.006 0.000 0.216 75 A C 2.319 179.798 177.584 -0.176 0.000 1.186 75 A CA 1.910 53.787 52.037 -0.266 0.000 0.620 75 A CB -1.117 17.696 19.000 -0.310 0.000 0.822 75 A HN 0.442 nan 8.150 nan 0.000 0.443 76 V N 0.071 119.848 119.914 -0.227 0.000 2.343 76 V HA -0.251 3.865 4.120 -0.006 0.000 0.247 76 V C 2.669 178.689 176.094 -0.123 0.000 1.051 76 V CA 2.306 64.465 62.300 -0.234 0.000 1.036 76 V CB -0.835 30.688 31.823 -0.500 0.000 0.654 76 V HN 0.681 nan 8.190 nan 0.000 0.451 77 R N 0.290 120.733 120.500 -0.094 0.000 2.081 77 R HA -0.162 4.174 4.340 -0.006 0.000 0.235 77 R C 1.929 178.208 176.300 -0.034 0.000 1.131 77 R CA 2.310 58.384 56.100 -0.044 0.000 0.960 77 R CB -0.157 30.125 30.300 -0.030 0.000 0.856 77 R HN 0.637 nan 8.270 nan 0.000 0.436 78 N N -0.783 117.882 118.700 -0.058 0.000 2.415 78 N HA 0.077 4.814 4.740 -0.006 0.000 0.174 78 N C 1.300 176.789 175.510 -0.036 0.000 1.048 78 N CA 0.375 53.398 53.050 -0.045 0.000 0.895 78 N CB 0.371 38.807 38.487 -0.084 0.000 1.036 78 N HN 0.127 nan 8.380 nan 0.000 0.449 79 L N -0.163 121.024 121.223 -0.059 0.000 2.416 79 L HA 0.141 4.478 4.340 -0.006 0.000 0.216 79 L C 0.336 177.248 176.870 0.070 0.000 1.098 79 L CA -0.065 54.758 54.840 -0.028 0.000 0.840 79 L CB -0.171 41.841 42.059 -0.079 0.000 0.981 79 L HN 0.111 nan 8.230 nan 0.000 0.462 80 N N 0.983 119.704 118.700 0.034 0.000 2.427 80 N HA 0.197 4.933 4.740 -0.006 0.000 0.269 80 N C 0.965 176.527 175.510 0.085 0.000 1.235 80 N CA 1.175 54.255 53.050 0.049 0.000 0.934 80 N CB 0.655 39.148 38.487 0.010 0.000 1.121 80 N HN 0.311 nan 8.380 nan 0.000 0.480 81 G N 2.649 111.523 108.800 0.122 0.000 2.176 81 G HA2 -0.318 3.638 3.960 -0.006 0.000 0.253 81 G HA3 -0.318 3.638 3.960 -0.006 0.000 0.253 81 G C -0.027 175.035 174.900 0.269 0.000 0.979 81 G CA 0.320 45.506 45.100 0.144 0.000 0.641 81 G HN 0.709 nan 8.290 nan 0.000 0.530 82 Y N 2.000 122.369 120.300 0.115 0.000 2.526 82 Y HA 0.452 4.997 4.550 -0.009 0.000 0.330 82 Y C 0.734 176.693 175.900 0.099 0.000 1.156 82 Y CA 0.388 58.545 58.100 0.096 0.000 1.419 82 Y CB 0.620 39.100 38.460 0.032 0.000 1.250 82 Y HN 0.351 nan 8.280 nan 0.000 0.540 83 Q N 6.482 125.979 119.800 -0.506 0.000 2.314 83 Q HA 0.392 4.729 4.340 -0.006 0.000 0.257 83 Q C -1.939 173.580 176.000 -0.802 0.000 0.975 83 Q CA -0.750 54.691 55.803 -0.605 0.000 0.933 83 Q CB 0.556 28.975 28.738 -0.532 0.000 1.195 83 Q HN 0.734 nan 8.270 nan 0.000 0.426 84 L N 5.679 126.627 121.223 -0.458 0.000 2.349 84 L HA 0.643 4.979 4.340 -0.006 0.000 0.278 84 L C 0.368 177.108 176.870 -0.216 0.000 0.996 84 L CA 0.960 55.651 54.840 -0.248 0.000 0.825 84 L CB 1.296 43.355 42.059 0.000 0.000 1.243 84 L HN 0.847 nan 8.230 nan 0.000 0.412 85 G N 3.664 112.357 108.800 -0.179 0.000 2.622 85 G HA2 -0.379 3.577 3.960 -0.006 0.000 0.307 85 G HA3 -0.379 3.577 3.960 -0.006 0.000 0.307 85 G C 0.597 175.363 174.900 -0.224 0.000 1.226 85 G CA 0.649 45.653 45.100 -0.159 0.000 0.997 85 G HN 1.552 nan 8.290 nan 0.000 0.551 86 S N 0.527 116.102 115.700 -0.208 0.000 2.597 86 S HA 0.498 4.964 4.470 -0.006 0.000 0.224 86 S C 0.856 175.258 174.600 -0.328 0.000 0.955 86 S CA 0.561 58.617 58.200 -0.241 0.000 0.933 86 S CB 0.164 63.274 63.200 -0.150 0.000 0.788 86 S HN 0.747 nan 8.310 nan 0.000 0.488 87 R N -0.195 120.083 120.500 -0.371 0.000 2.892 87 R HA 0.582 4.918 4.340 -0.006 0.000 0.265 87 R C -1.626 174.371 176.300 -0.505 0.000 1.025 87 R CA -0.749 55.141 56.100 -0.350 0.000 0.982 87 R CB 1.012 31.195 30.300 -0.194 0.000 1.185 87 R HN 0.241 nan 8.270 nan 0.000 0.484 88 F N 1.787 121.693 119.950 -0.073 0.000 2.411 88 F HA 0.366 4.882 4.527 -0.017 0.000 0.352 88 F C 0.386 176.167 175.800 -0.031 0.000 1.123 88 F CA -0.685 57.280 58.000 -0.058 0.000 1.044 88 F CB 0.876 39.849 39.000 -0.045 0.000 1.135 88 F HN 0.075 nan 8.300 nan 0.000 0.461 89 L N 3.581 124.893 121.223 0.150 0.000 2.436 89 L HA 0.318 4.655 4.340 -0.006 0.000 0.265 89 L C -0.128 176.801 176.870 0.099 0.000 1.168 89 L CA -0.569 54.328 54.840 0.095 0.000 0.815 89 L CB 0.545 42.669 42.059 0.108 0.000 1.109 89 L HN 0.395 nan 8.230 nan 0.000 0.462 90 K N 1.457 121.893 120.400 0.060 0.000 2.274 90 K HA 0.463 4.780 4.320 -0.006 0.000 0.262 90 K C -1.265 175.377 176.600 0.071 0.000 0.961 90 K CA -0.237 56.104 56.287 0.090 0.000 0.833 90 K CB 1.649 34.238 32.500 0.147 0.000 1.102 90 K HN 0.542 nan 8.250 nan 0.000 0.436 91 C N 2.224 121.565 119.300 0.069 0.000 2.535 91 C HA 0.936 5.393 4.460 -0.006 0.000 0.319 91 C C -0.143 174.861 174.990 0.022 0.000 1.171 91 C CA -0.071 58.970 59.018 0.037 0.000 1.394 91 C CB 0.458 28.180 27.740 -0.031 0.000 1.990 91 C HN 0.903 nan 8.230 nan 0.000 0.466 92 G N 3.105 111.937 108.800 0.052 0.000 2.682 92 G HA2 0.594 4.550 3.960 -0.006 0.000 0.290 92 G HA3 0.594 4.550 3.960 -0.006 0.000 0.290 92 G C -1.877 172.986 174.900 -0.062 0.000 1.425 92 G CA -0.473 44.591 45.100 -0.060 0.000 0.807 92 G HN 0.667 nan 8.290 nan 0.000 0.482 93 Y N 0.065 120.441 120.300 0.126 0.000 2.326 93 Y HA 0.579 5.126 4.550 -0.005 0.000 0.333 93 Y C 1.041 177.035 175.900 0.157 0.000 1.240 93 Y CA 0.154 58.334 58.100 0.133 0.000 1.365 93 Y CB 1.664 40.176 38.460 0.087 0.000 1.289 93 Y HN 0.416 nan 8.280 nan 0.000 0.548 94 S N 1.232 117.138 115.700 0.344 0.000 2.547 94 S HA 0.779 5.245 4.470 -0.006 0.000 0.281 94 S C -0.968 173.753 174.600 0.201 0.000 1.118 94 S CA -0.521 57.852 58.200 0.289 0.000 0.947 94 S CB 0.656 64.116 63.200 0.433 0.000 1.053 94 S HN 0.781 nan 8.310 nan 0.000 0.482 95 S N 2.727 118.505 115.700 0.130 0.000 2.685 95 S HA 0.853 5.319 4.470 -0.006 0.000 0.282 95 S C -1.152 173.466 174.600 0.030 0.000 1.159 95 S CA -0.983 57.260 58.200 0.071 0.000 0.833 95 S CB 1.387 64.621 63.200 0.058 0.000 1.151 95 S HN 1.016 nan 8.310 nan 0.000 0.485 96 N N -0.825 117.876 118.700 0.003 0.000 2.710 96 N HA 0.612 5.348 4.740 -0.006 0.000 0.257 96 N C -1.309 174.194 175.510 -0.013 0.000 1.327 96 N CA -0.764 52.275 53.050 -0.018 0.000 0.861 96 N CB 1.539 39.990 38.487 -0.061 0.000 1.532 96 N HN 0.540 nan 8.380 nan 0.000 0.499 97 S N -0.451 115.242 115.700 -0.012 0.000 2.730 97 S HA 0.529 4.996 4.470 -0.006 0.000 0.284 97 S C -1.345 173.246 174.600 -0.014 0.000 1.153 97 S CA -0.707 57.487 58.200 -0.009 0.000 0.995 97 S CB 0.505 63.702 63.200 -0.005 0.000 1.058 97 S HN 0.579 nan 8.310 nan 0.000 0.552 98 D N 1.548 121.942 120.400 -0.010 0.000 2.736 98 D HA 0.442 5.079 4.640 -0.006 0.000 0.243 98 D C -0.917 175.379 176.300 -0.006 0.000 1.304 98 D CA -0.225 53.769 54.000 -0.010 0.000 0.934 98 D CB 1.589 42.382 40.800 -0.012 0.000 1.382 98 D HN 0.536 nan 8.370 nan 0.000 0.571 99 I N -0.758 119.809 120.570 -0.004 0.000 2.647 99 I HA 0.612 4.778 4.170 -0.006 0.000 0.295 99 I C -0.068 176.048 176.117 -0.001 0.000 1.078 99 I CA -0.659 60.640 61.300 -0.002 0.000 1.048 99 I CB 2.210 40.210 38.000 -0.001 0.000 1.239 99 I HN 0.170 nan 8.210 nan 0.000 0.421 100 S N 3.695 119.395 115.700 -0.000 0.000 2.672 100 S HA 0.846 5.312 4.470 -0.006 0.000 0.276 100 S C 0.227 174.828 174.600 0.001 0.000 1.207 100 S CA -0.214 57.986 58.200 0.000 0.000 1.002 100 S CB 1.454 64.654 63.200 0.000 0.000 0.998 100 S HN 1.071 nan 8.310 nan 0.000 0.542 101 G N 0.000 108.801 108.800 0.002 0.000 5.446 101 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 101 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 101 G CA 0.000 45.102 45.100 0.003 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925