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 3frw_1_D DATA FIRST_RESID 5 DATA SEQUENCE IRTEEVDHLF EAILCLKNKE ECYTFFEDVC TINELLSLSQ RFEVAKXLTD DATA SEQUENCE KRTYLDISEK TGASTATISR VNRSLNYGND GYEXVFSRXK EK 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.113 176.117 -0.007 0.000 1.063 5 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 5 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 6 R N 3.612 124.100 120.500 -0.019 0.000 2.483 6 R HA 0.675 5.015 4.340 0.000 0.000 0.303 6 R C -0.539 175.724 176.300 -0.061 0.000 0.987 6 R CA -0.511 55.570 56.100 -0.032 0.000 0.881 6 R CB 2.435 32.729 30.300 -0.010 0.000 1.177 6 R HN 0.926 nan 8.270 nan 0.000 0.451 7 T N -2.709 111.783 114.554 -0.103 0.000 2.924 7 T HA 0.208 4.558 4.350 0.000 0.000 0.291 7 T C 1.072 175.664 174.700 -0.180 0.000 1.045 7 T CA -0.882 61.145 62.100 -0.122 0.000 1.015 7 T CB 2.508 71.306 68.868 -0.117 0.000 1.103 7 T HN 0.598 nan 8.240 nan 0.000 0.496 8 E N 0.583 120.661 120.200 -0.203 0.000 2.070 8 E HA -0.266 4.084 4.350 0.000 0.000 0.197 8 E C 1.445 177.721 176.600 -0.540 0.000 1.004 8 E CA 1.923 58.114 56.400 -0.347 0.000 0.805 8 E CB -0.118 29.400 29.700 -0.305 0.000 0.744 8 E HN 0.774 nan 8.360 nan 0.000 0.451 9 E N 0.015 119.995 120.200 -0.366 0.000 2.110 9 E HA -0.149 4.201 4.350 0.000 0.000 0.193 9 E C 2.086 178.528 176.600 -0.263 0.000 0.988 9 E CA 1.243 57.471 56.400 -0.287 0.000 0.804 9 E CB -0.115 29.493 29.700 -0.153 0.000 0.745 9 E HN 0.166 nan 8.360 nan 0.000 0.458 10 V N 1.700 121.428 119.914 -0.308 0.000 2.270 10 V HA -0.249 3.871 4.120 0.000 0.000 0.245 10 V C 1.529 177.277 176.094 -0.576 0.000 1.043 10 V CA 1.998 64.002 62.300 -0.494 0.000 1.014 10 V CB -0.572 30.961 31.823 -0.482 0.000 0.645 10 V HN 0.221 nan 8.190 nan 0.000 0.447 11 D N -0.570 119.631 120.400 -0.332 0.000 2.116 11 D HA -0.215 4.425 4.640 0.000 0.000 0.193 11 D C 1.988 178.292 176.300 0.006 0.000 0.998 11 D CA 1.967 55.891 54.000 -0.126 0.000 0.836 11 D CB -0.494 40.275 40.800 -0.052 0.000 0.951 11 D HN 0.640 nan 8.370 nan 0.000 0.449 12 H N -0.251 118.764 119.070 -0.091 0.000 2.321 12 H HA -0.090 4.466 4.556 0.000 0.000 0.300 12 H C 2.218 177.526 175.328 -0.034 0.000 1.087 12 H CA 0.517 56.537 56.048 -0.048 0.000 1.319 12 H CB -0.047 29.690 29.762 -0.040 0.000 1.379 12 H HN 0.022 nan 8.280 nan 0.000 0.501 13 L N 0.600 121.856 121.223 0.056 0.000 2.013 13 L HA -0.216 4.124 4.340 0.000 0.000 0.212 13 L C 1.793 178.770 176.870 0.178 0.000 1.073 13 L CA 1.599 56.485 54.840 0.077 0.000 0.753 13 L CB -0.710 41.335 42.059 -0.023 0.000 0.890 13 L HN 0.108 nan 8.230 nan 0.000 0.432 14 F N 0.510 120.483 119.950 0.038 0.000 2.171 14 F HA -0.128 4.399 4.527 0.000 0.000 0.300 14 F C 2.517 178.296 175.800 -0.035 0.000 1.090 14 F CA 1.261 59.266 58.000 0.007 0.000 1.293 14 F CB -1.160 37.846 39.000 0.011 0.000 1.013 14 F HN 0.281 nan 8.300 nan 0.000 0.486 15 E N 0.070 120.367 120.200 0.162 0.000 2.118 15 E HA -0.185 4.165 4.350 0.000 0.000 0.195 15 E C 2.408 178.978 176.600 -0.050 0.000 0.992 15 E CA 1.198 57.627 56.400 0.047 0.000 0.804 15 E CB -0.300 29.424 29.700 0.041 0.000 0.741 15 E HN 0.316 nan 8.360 nan 0.000 0.458 16 A N 0.980 123.742 122.820 -0.096 0.000 1.898 16 A HA -0.149 4.171 4.320 0.000 0.000 0.216 16 A C 2.172 179.483 177.584 -0.456 0.000 1.181 16 A CA 1.005 52.866 52.037 -0.294 0.000 0.620 16 A CB -0.499 18.296 19.000 -0.342 0.000 0.819 16 A HN 0.135 nan 8.150 nan 0.000 0.442 17 I N -0.273 120.104 120.570 -0.320 0.000 2.286 17 I HA -0.239 3.931 4.170 0.000 0.000 0.248 17 I C 2.126 178.156 176.117 -0.146 0.000 1.115 17 I CA 1.018 62.168 61.300 -0.250 0.000 1.392 17 I CB -0.220 37.805 38.000 0.041 0.000 1.065 17 I HN 0.270 nan 8.210 nan 0.000 0.418 18 L N 0.378 121.546 121.223 -0.091 0.000 2.275 18 L HA -0.193 4.148 4.340 0.000 0.000 0.215 18 L C 2.476 179.294 176.870 -0.085 0.000 1.119 18 L CA 0.695 55.493 54.840 -0.071 0.000 0.790 18 L CB -0.650 41.385 42.059 -0.040 0.000 0.919 18 L HN 0.560 nan 8.230 nan 0.000 0.443 19 C N -1.367 117.857 119.300 -0.126 0.000 2.626 19 C HA 0.292 4.752 4.460 0.000 0.000 0.266 19 C C 1.118 176.038 174.990 -0.117 0.000 1.317 19 C CA -1.048 57.902 59.018 -0.113 0.000 1.716 19 C CB -1.641 26.029 27.740 -0.116 0.000 1.819 19 C HN 0.165 nan 8.230 nan 0.000 0.578 20 L N 1.925 123.067 121.223 -0.135 0.000 2.397 20 L HA 0.278 4.618 4.340 0.000 0.000 0.271 20 L C 1.180 178.028 176.870 -0.038 0.000 1.148 20 L CA 0.224 55.010 54.840 -0.089 0.000 0.825 20 L CB 0.612 42.624 42.059 -0.078 0.000 1.117 20 L HN 0.253 nan 8.230 nan 0.000 0.456 21 K N 1.430 121.822 120.400 -0.013 0.000 2.435 21 K HA 0.179 4.499 4.320 0.000 0.000 0.199 21 K C -0.377 176.233 176.600 0.016 0.000 1.153 21 K CA 0.029 56.315 56.287 -0.001 0.000 0.974 21 K CB 0.556 33.054 32.500 -0.002 0.000 0.997 21 K HN 0.778 nan 8.250 nan 0.000 0.547 22 N N -0.730 117.991 118.700 0.034 0.000 2.825 22 N HA 0.159 4.899 4.740 0.000 0.000 0.253 22 N C -0.134 175.423 175.510 0.079 0.000 1.426 22 N CA -0.871 52.209 53.050 0.050 0.000 0.851 22 N CB 0.960 39.478 38.487 0.051 0.000 1.470 22 N HN -0.345 nan 8.380 nan 0.000 0.517 23 K N -0.376 120.082 120.400 0.096 0.000 2.103 23 K HA -0.142 4.178 4.320 0.000 0.000 0.207 23 K C 0.641 177.396 176.600 0.259 0.000 1.048 23 K CA 1.639 58.008 56.287 0.136 0.000 0.930 23 K CB -0.126 32.479 32.500 0.174 0.000 0.716 23 K HN 0.527 nan 8.250 nan 0.000 0.444 24 E N 0.947 121.285 120.200 0.230 0.000 2.058 24 E HA -0.181 4.169 4.350 0.000 0.000 0.194 24 E C 1.717 178.452 176.600 0.225 0.000 0.997 24 E CA 1.372 57.917 56.400 0.242 0.000 0.801 24 E CB -0.009 29.768 29.700 0.128 0.000 0.746 24 E HN 0.324 nan 8.360 nan 0.000 0.450 25 E N -0.381 119.911 120.200 0.153 0.000 2.150 25 E HA -0.154 4.196 4.350 0.000 0.000 0.193 25 E C 2.057 178.762 176.600 0.175 0.000 0.985 25 E CA 0.995 57.473 56.400 0.130 0.000 0.814 25 E CB -0.150 29.591 29.700 0.068 0.000 0.752 25 E HN 0.298 nan 8.360 nan 0.000 0.466 26 C N 0.315 119.727 119.300 0.186 0.000 2.446 26 C HA -0.116 4.344 4.460 0.000 0.000 0.277 26 C C 2.366 177.510 174.990 0.257 0.000 1.275 26 C CA 0.356 59.538 59.018 0.274 0.000 1.727 26 C CB -0.986 26.852 27.740 0.164 0.000 2.010 26 C HN 0.438 nan 8.230 nan 0.000 0.486 27 Y N 1.501 121.926 120.300 0.208 0.000 2.145 27 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 27 Y C 2.821 178.803 175.900 0.137 0.000 1.145 27 Y CA 2.135 60.331 58.100 0.159 0.000 1.148 27 Y CB -1.218 37.298 38.460 0.094 0.000 0.981 27 Y HN 0.265 nan 8.280 nan 0.000 0.507 28 T N 0.256 114.975 114.554 0.274 0.000 2.684 28 T HA -0.249 4.101 4.350 0.000 0.000 0.267 28 T C 1.621 176.404 174.700 0.139 0.000 1.036 28 T CA 1.755 63.959 62.100 0.174 0.000 1.148 28 T CB -0.715 68.240 68.868 0.144 0.000 0.863 28 T HN 0.326 nan 8.240 nan 0.000 0.436 29 F N 0.814 120.752 119.950 -0.020 0.000 2.128 29 F HA 0.115 4.642 4.527 0.000 0.000 0.295 29 F C 1.689 177.367 175.800 -0.204 0.000 1.100 29 F CA 0.787 58.685 58.000 -0.170 0.000 1.260 29 F CB -0.458 38.340 39.000 -0.336 0.000 1.009 29 F HN 0.074 nan 8.300 nan 0.000 0.476 30 F N 1.083 120.977 119.950 -0.094 0.000 2.325 30 F HA -0.043 4.484 4.527 0.000 0.000 0.299 30 F C 2.285 177.975 175.800 -0.183 0.000 1.090 30 F CA 1.295 59.160 58.000 -0.226 0.000 1.392 30 F CB -0.719 38.236 39.000 -0.076 0.000 1.053 30 F HN 0.042 nan 8.300 nan 0.000 0.521 31 E N -0.094 120.145 120.200 0.066 0.000 2.204 31 E HA -0.184 4.166 4.350 0.000 0.000 0.194 31 E C 1.497 178.068 176.600 -0.047 0.000 0.989 31 E CA 1.119 57.545 56.400 0.042 0.000 0.824 31 E CB -0.119 29.641 29.700 0.100 0.000 0.756 31 E HN 0.308 nan 8.360 nan 0.000 0.477 32 D N -0.212 120.107 120.400 -0.134 0.000 2.117 32 D HA -0.099 4.541 4.640 0.000 0.000 0.198 32 D C 1.881 178.045 176.300 -0.227 0.000 0.982 32 D CA 0.845 54.744 54.000 -0.168 0.000 0.828 32 D CB 0.169 40.858 40.800 -0.185 0.000 0.967 32 D HN 0.026 nan 8.370 nan 0.000 0.464 33 V N -0.184 119.494 119.914 -0.392 0.000 2.725 33 V HA 0.031 4.151 4.120 0.000 0.000 0.247 33 V C 1.089 177.096 176.094 -0.145 0.000 1.058 33 V CA 0.453 62.548 62.300 -0.341 0.000 1.080 33 V CB 0.225 31.685 31.823 -0.605 0.000 0.713 33 V HN 0.128 nan 8.190 nan 0.000 0.465 34 C N 0.616 119.872 119.300 -0.074 0.000 2.470 34 C HA 0.633 5.093 4.460 0.000 0.000 0.341 34 C C 1.081 176.072 174.990 0.002 0.000 1.190 34 C CA -0.654 58.365 59.018 0.002 0.000 1.904 34 C CB 1.466 29.245 27.740 0.065 0.000 2.354 34 C HN 0.584 nan 8.230 nan 0.000 0.509 35 T N 0.032 114.591 114.554 0.009 0.000 2.828 35 T HA 0.241 4.591 4.350 0.000 0.000 0.290 35 T C 1.360 176.075 174.700 0.025 0.000 1.019 35 T CA -0.401 61.707 62.100 0.013 0.000 1.031 35 T CB 0.369 69.244 68.868 0.011 0.000 1.001 35 T HN 0.397 nan 8.240 nan 0.000 0.531 36 I N 1.507 122.094 120.570 0.029 0.000 2.163 36 I HA -0.173 3.997 4.170 0.000 0.000 0.243 36 I C 2.330 178.466 176.117 0.030 0.000 1.085 36 I CA 1.364 62.686 61.300 0.038 0.000 1.347 36 I CB -1.807 36.217 38.000 0.040 0.000 1.044 36 I HN 0.644 nan 8.210 nan 0.000 0.408 37 N N 1.046 119.760 118.700 0.024 0.000 2.149 37 N HA -0.196 4.544 4.740 0.000 0.000 0.188 37 N C 1.802 177.323 175.510 0.020 0.000 1.019 37 N CA 1.216 54.279 53.050 0.021 0.000 0.857 37 N CB -0.289 38.208 38.487 0.018 0.000 0.997 37 N HN 0.499 nan 8.380 nan 0.000 0.426 38 E N 0.182 120.394 120.200 0.019 0.000 2.051 38 E HA -0.141 4.209 4.350 0.000 0.000 0.192 38 E C 1.831 178.436 176.600 0.008 0.000 0.991 38 E CA 0.569 56.980 56.400 0.018 0.000 0.799 38 E CB -0.133 29.581 29.700 0.022 0.000 0.748 38 E HN 0.107 nan 8.360 nan 0.000 0.449 39 L N 0.920 122.147 121.223 0.006 0.000 2.046 39 L HA -0.157 4.183 4.340 0.000 0.000 0.208 39 L C 1.954 178.813 176.870 -0.018 0.000 1.077 39 L CA 1.564 56.389 54.840 -0.025 0.000 0.747 39 L CB -0.332 41.723 42.059 -0.006 0.000 0.896 39 L HN 0.144 nan 8.230 nan 0.000 0.432 40 L N -1.301 119.928 121.223 0.010 0.000 2.093 40 L HA -0.166 4.174 4.340 0.000 0.000 0.208 40 L C 2.677 179.560 176.870 0.022 0.000 1.085 40 L CA 1.396 56.248 54.840 0.021 0.000 0.755 40 L CB -0.740 41.336 42.059 0.029 0.000 0.904 40 L HN 0.416 nan 8.230 nan 0.000 0.435 41 S N 0.037 115.749 115.700 0.020 0.000 2.383 41 S HA -0.125 4.345 4.470 0.000 0.000 0.227 41 S C 1.971 176.592 174.600 0.035 0.000 1.026 41 S CA 0.782 58.998 58.200 0.027 0.000 0.981 41 S CB -0.017 63.198 63.200 0.025 0.000 0.818 41 S HN 0.177 nan 8.310 nan 0.000 0.472 42 L N 1.822 123.056 121.223 0.017 0.000 2.056 42 L HA 0.067 4.407 4.340 0.000 0.000 0.207 42 L C 2.883 179.785 176.870 0.053 0.000 1.078 42 L CA 1.906 56.757 54.840 0.018 0.000 0.749 42 L CB -1.833 40.190 42.059 -0.060 0.000 0.901 42 L HN 0.458 nan 8.230 nan 0.000 0.433 43 S N -1.070 114.645 115.700 0.026 0.000 2.368 43 S HA -0.263 4.207 4.470 0.000 0.000 0.225 43 S C 2.037 176.712 174.600 0.125 0.000 1.030 43 S CA 1.560 59.801 58.200 0.069 0.000 0.999 43 S CB -0.106 63.113 63.200 0.032 0.000 0.844 43 S HN 0.541 nan 8.310 nan 0.000 0.459 44 Q N 0.431 120.278 119.800 0.078 0.000 2.061 44 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 44 Q C 2.386 178.426 176.000 0.066 0.000 0.984 44 Q CA 1.511 57.349 55.803 0.059 0.000 0.846 44 Q CB -0.163 28.596 28.738 0.034 0.000 0.902 44 Q HN 0.561 nan 8.270 nan 0.000 0.421 45 R N -0.612 119.947 120.500 0.098 0.000 2.091 45 R HA -0.159 4.181 4.340 0.000 0.000 0.238 45 R C 2.214 178.605 176.300 0.151 0.000 1.136 45 R CA 1.433 57.603 56.100 0.116 0.000 0.959 45 R CB -0.519 29.884 30.300 0.171 0.000 0.856 45 R HN 0.301 nan 8.270 nan 0.000 0.437 46 F N 2.024 122.032 119.950 0.098 0.000 2.186 46 F HA -0.135 4.392 4.527 0.000 0.000 0.299 46 F C 2.370 178.216 175.800 0.076 0.000 1.090 46 F CA 1.445 59.537 58.000 0.153 0.000 1.307 46 F CB -0.096 38.997 39.000 0.154 0.000 1.019 46 F HN -0.007 nan 8.300 nan 0.000 0.489 47 E N -0.385 119.858 120.200 0.071 0.000 2.072 47 E HA -0.152 4.198 4.350 0.000 0.000 0.191 47 E C 2.247 178.763 176.600 -0.140 0.000 0.985 47 E CA 1.357 57.727 56.400 -0.049 0.000 0.801 47 E CB -0.136 29.574 29.700 0.017 0.000 0.750 47 E HN 0.263 nan 8.360 nan 0.000 0.452 48 V N 1.318 121.160 119.914 -0.119 0.000 2.287 48 V HA -0.308 3.812 4.120 0.000 0.000 0.248 48 V C 2.451 178.397 176.094 -0.247 0.000 1.053 48 V CA 1.912 64.109 62.300 -0.171 0.000 1.027 48 V CB -0.841 30.892 31.823 -0.149 0.000 0.646 48 V HN 0.439 nan 8.190 nan 0.000 0.447 49 A N -0.190 122.425 122.820 -0.341 0.000 1.908 49 A HA -0.215 4.105 4.320 0.000 0.000 0.218 49 A C 1.627 179.044 177.584 -0.278 0.000 1.181 49 A CA 1.798 53.550 52.037 -0.474 0.000 0.627 49 A CB -0.359 17.977 19.000 -1.107 0.000 0.818 49 A HN 0.536 nan 8.150 nan 0.000 0.445 53 T N -3.245 111.240 114.554 -0.114 0.000 2.962 53 T HA -0.096 4.254 4.350 0.000 0.000 0.270 53 T C 1.049 175.684 174.700 -0.110 0.000 1.088 53 T CA 1.571 63.617 62.100 -0.089 0.000 1.127 53 T CB -0.221 68.603 68.868 -0.073 0.000 0.883 53 T HN 0.089 nan 8.240 nan 0.000 0.493 54 D N 1.766 122.082 120.400 -0.139 0.000 2.363 54 D HA 0.088 4.728 4.640 0.000 0.000 0.226 54 D C 0.679 176.938 176.300 -0.068 0.000 1.020 54 D CA 0.247 54.179 54.000 -0.113 0.000 0.892 54 D CB -0.190 40.532 40.800 -0.131 0.000 0.900 54 D HN 0.578 nan 8.370 nan 0.000 0.531 55 K N 0.283 120.653 120.400 -0.051 0.000 3.129 55 K HA -0.183 4.137 4.320 0.000 0.000 0.273 55 K C -0.244 176.352 176.600 -0.008 0.000 1.123 55 K CA 0.365 56.641 56.287 -0.017 0.000 0.800 55 K CB -1.027 31.464 32.500 -0.015 0.000 1.238 55 K HN 0.088 nan 8.250 nan 0.000 0.492 56 R N 1.336 121.825 120.500 -0.019 0.000 2.594 56 R HA 0.108 4.448 4.340 0.000 0.000 0.272 56 R C 1.163 177.490 176.300 0.046 0.000 1.074 56 R CA 0.196 56.293 56.100 -0.006 0.000 1.105 56 R CB 0.081 30.361 30.300 -0.035 0.000 1.008 56 R HN 0.368 nan 8.270 nan 0.000 0.472 57 T N -1.195 113.395 114.554 0.059 0.000 2.802 57 T HA 0.029 4.379 4.350 0.000 0.000 0.305 57 T C 1.191 176.007 174.700 0.194 0.000 1.053 57 T CA -0.191 61.982 62.100 0.121 0.000 1.058 57 T CB 0.295 69.205 68.868 0.070 0.000 0.988 57 T HN 0.402 nan 8.240 nan 0.000 0.539 58 Y N 0.336 120.625 120.300 -0.018 0.000 2.224 58 Y HA 0.005 4.555 4.550 0.000 0.000 0.289 58 Y C 2.371 178.262 175.900 -0.014 0.000 1.146 58 Y CA 0.475 58.565 58.100 -0.016 0.000 1.182 58 Y CB -0.625 37.829 38.460 -0.010 0.000 0.983 58 Y HN 0.432 nan 8.280 nan 0.000 0.524 59 L N 0.014 121.329 121.223 0.153 0.000 2.046 59 L HA -0.242 4.098 4.340 0.000 0.000 0.208 59 L C 2.146 179.039 176.870 0.040 0.000 1.077 59 L CA 2.061 56.946 54.840 0.076 0.000 0.747 59 L CB -1.149 40.941 42.059 0.053 0.000 0.896 59 L HN 0.237 nan 8.230 nan 0.000 0.432 60 D N 0.084 120.504 120.400 0.034 0.000 2.097 60 D HA -0.170 4.471 4.640 0.000 0.000 0.195 60 D C 2.298 178.591 176.300 -0.012 0.000 0.989 60 D CA 1.125 55.129 54.000 0.007 0.000 0.827 60 D CB 0.084 40.885 40.800 0.003 0.000 0.966 60 D HN 0.296 nan 8.370 nan 0.000 0.456 61 I N 0.056 120.610 120.570 -0.027 0.000 2.202 61 I HA -0.232 3.938 4.170 0.000 0.000 0.242 61 I C 2.568 178.649 176.117 -0.059 0.000 1.091 61 I CA 0.672 61.930 61.300 -0.070 0.000 1.368 61 I CB -0.262 37.651 38.000 -0.144 0.000 1.058 61 I HN -0.071 nan 8.210 nan 0.000 0.410 62 S N 0.176 115.852 115.700 -0.039 0.000 2.359 62 S HA -0.290 4.180 4.470 0.000 0.000 0.223 62 S C 1.987 176.581 174.600 -0.010 0.000 1.039 62 S CA 1.881 60.069 58.200 -0.020 0.000 1.042 62 S CB -0.358 62.847 63.200 0.009 0.000 0.915 62 S HN 0.485 nan 8.310 nan 0.000 0.439 63 E N 0.720 120.918 120.200 -0.003 0.000 2.058 63 E HA -0.256 4.094 4.350 0.000 0.000 0.194 63 E C 2.035 178.631 176.600 -0.007 0.000 0.997 63 E CA 1.419 57.818 56.400 -0.002 0.000 0.801 63 E CB -0.083 29.618 29.700 0.002 0.000 0.746 63 E HN 0.195 nan 8.360 nan 0.000 0.450 64 K N 0.043 120.434 120.400 -0.014 0.000 2.062 64 K HA -0.072 4.248 4.320 0.000 0.000 0.205 64 K C 2.020 178.612 176.600 -0.013 0.000 1.051 64 K CA 2.079 58.356 56.287 -0.016 0.000 0.941 64 K CB -0.390 32.095 32.500 -0.025 0.000 0.719 64 K HN 0.281 nan 8.250 nan 0.000 0.440 65 T N -4.334 110.207 114.554 -0.021 0.000 3.022 65 T HA 0.249 4.599 4.350 0.000 0.000 0.250 65 T C 1.407 176.102 174.700 -0.008 0.000 1.060 65 T CA 0.455 62.545 62.100 -0.016 0.000 1.013 65 T CB 0.171 69.020 68.868 -0.032 0.000 0.982 65 T HN 0.326 nan 8.240 nan 0.000 0.508 66 G N 1.610 110.405 108.800 -0.008 0.000 2.184 66 G HA2 -0.110 3.850 3.960 0.000 0.000 0.264 66 G HA3 -0.110 3.850 3.960 0.000 0.000 0.264 66 G C 0.373 175.270 174.900 -0.006 0.000 0.975 66 G CA 0.044 45.143 45.100 -0.003 0.000 0.642 66 G HN 1.242 nan 8.290 nan 0.000 0.536 67 A N 0.396 123.204 122.820 -0.019 0.000 2.462 67 A HA 0.672 4.992 4.320 0.000 0.000 0.243 67 A C 1.102 178.675 177.584 -0.019 0.000 1.076 67 A CA 0.978 53.000 52.037 -0.025 0.000 0.773 67 A CB 0.298 19.266 19.000 -0.052 0.000 1.010 67 A HN 1.963 nan 8.150 nan 0.000 0.493 68 S N 1.601 117.297 115.700 -0.007 0.000 2.614 68 S HA 0.242 4.712 4.470 0.000 0.000 0.265 68 S C 1.161 175.766 174.600 0.009 0.000 1.303 68 S CA 0.208 58.413 58.200 0.009 0.000 1.000 68 S CB 0.536 63.746 63.200 0.017 0.000 0.935 68 S HN 0.680 nan 8.310 nan 0.000 0.551 69 T N 1.908 116.491 114.554 0.049 0.000 2.665 69 T HA -0.148 4.202 4.350 0.000 0.000 0.268 69 T C 2.208 176.959 174.700 0.086 0.000 1.035 69 T CA 1.802 63.967 62.100 0.108 0.000 1.151 69 T CB -1.097 67.854 68.868 0.139 0.000 0.862 69 T HN 0.838 nan 8.240 nan 0.000 0.438 70 A N 1.335 124.191 122.820 0.060 0.000 1.903 70 A HA -0.214 4.106 4.320 0.000 0.000 0.219 70 A C 2.576 180.179 177.584 0.032 0.000 1.191 70 A CA 2.445 54.512 52.037 0.049 0.000 0.638 70 A CB -1.418 17.603 19.000 0.036 0.000 0.823 70 A HN 0.502 nan 8.150 nan 0.000 0.451 71 T N 0.089 114.650 114.554 0.011 0.000 2.746 71 T HA -0.074 4.276 4.350 0.000 0.000 0.267 71 T C 1.792 176.470 174.700 -0.037 0.000 1.039 71 T CA 1.507 63.605 62.100 -0.004 0.000 1.142 71 T CB -0.410 68.452 68.868 -0.009 0.000 0.866 71 T HN 0.443 nan 8.240 nan 0.000 0.444 72 I N 1.062 121.574 120.570 -0.095 0.000 2.179 72 I HA -0.162 4.008 4.170 0.000 0.000 0.242 72 I C 2.670 178.701 176.117 -0.143 0.000 1.088 72 I CA 0.966 62.124 61.300 -0.237 0.000 1.357 72 I CB -0.350 37.316 38.000 -0.558 0.000 1.051 72 I HN 0.159 nan 8.210 nan 0.000 0.409 73 S N 0.121 115.826 115.700 0.008 0.000 2.382 73 S HA -0.186 4.284 4.470 0.000 0.000 0.228 73 S C 2.076 176.722 174.600 0.077 0.000 1.027 73 S CA 1.174 59.444 58.200 0.117 0.000 0.991 73 S CB -0.312 62.984 63.200 0.160 0.000 0.823 73 S HN 0.343 nan 8.310 nan 0.000 0.469 74 R N 0.701 121.233 120.500 0.052 0.000 2.075 74 R HA -0.040 4.300 4.340 0.000 0.000 0.232 74 R C 2.096 178.440 176.300 0.073 0.000 1.126 74 R CA 1.170 57.307 56.100 0.061 0.000 0.963 74 R CB -0.344 29.988 30.300 0.052 0.000 0.858 74 R HN 0.244 nan 8.270 nan 0.000 0.435 75 V N 1.442 121.381 119.914 0.043 0.000 2.343 75 V HA -0.247 3.873 4.120 0.000 0.000 0.247 75 V C 1.998 178.111 176.094 0.033 0.000 1.051 75 V CA 2.024 64.349 62.300 0.042 0.000 1.036 75 V CB -0.761 31.027 31.823 -0.058 0.000 0.654 75 V HN 0.439 nan 8.190 nan 0.000 0.451 76 N N 0.496 119.205 118.700 0.016 0.000 2.104 76 N HA -0.237 4.503 4.740 0.000 0.000 0.190 76 N C 1.891 177.471 175.510 0.116 0.000 1.024 76 N CA 1.804 54.885 53.050 0.053 0.000 0.853 76 N CB -0.259 38.290 38.487 0.103 0.000 1.008 76 N HN 0.365 nan 8.380 nan 0.000 0.424 77 R N 0.079 120.666 120.500 0.144 0.000 2.081 77 R HA 0.130 4.470 4.340 0.000 0.000 0.235 77 R C 2.055 178.491 176.300 0.227 0.000 1.131 77 R CA 1.708 57.935 56.100 0.211 0.000 0.960 77 R CB -0.822 29.566 30.300 0.147 0.000 0.856 77 R HN 0.088 nan 8.270 nan 0.000 0.436 78 S N 0.400 116.209 115.700 0.182 0.000 2.356 78 S HA -0.082 4.388 4.470 0.000 0.000 0.223 78 S C 1.583 176.309 174.600 0.211 0.000 1.032 78 S CA 1.099 59.420 58.200 0.202 0.000 1.005 78 S CB -0.397 62.953 63.200 0.251 0.000 0.867 78 S HN 0.206 nan 8.310 nan 0.000 0.449 79 L N 2.413 123.754 121.223 0.195 0.000 2.013 79 L HA -0.144 4.196 4.340 0.000 0.000 0.212 79 L C 1.691 178.600 176.870 0.066 0.000 1.073 79 L CA 1.739 56.664 54.840 0.142 0.000 0.753 79 L CB -1.288 40.792 42.059 0.036 0.000 0.890 79 L HN 0.341 nan 8.230 nan 0.000 0.432 80 N N -2.517 116.206 118.700 0.038 0.000 2.148 80 N HA -0.162 4.578 4.740 0.000 0.000 0.186 80 N C 0.979 176.339 175.510 -0.250 0.000 1.031 80 N CA 1.224 54.194 53.050 -0.132 0.000 0.848 80 N CB -0.125 38.253 38.487 -0.181 0.000 1.005 80 N HN 0.289 nan 8.380 nan 0.000 0.427 81 Y N 0.276 120.605 120.300 0.048 0.000 2.467 81 Y HA 0.330 4.880 4.550 0.000 0.000 0.250 81 Y C 1.411 177.331 175.900 0.034 0.000 1.155 81 Y CA -0.582 57.539 58.100 0.036 0.000 1.249 81 Y CB 0.427 38.907 38.460 0.033 0.000 1.146 81 Y HN 0.000 nan 8.280 nan 0.000 0.524 82 G N 0.029 108.913 108.800 0.139 0.000 2.666 82 G HA2 -0.041 3.919 3.960 0.000 0.000 0.207 82 G HA3 -0.041 3.919 3.960 0.000 0.000 0.207 82 G C 0.715 175.643 174.900 0.047 0.000 1.481 82 G CA -0.310 44.846 45.100 0.093 0.000 1.071 82 G HN 0.115 nan 8.290 nan 0.000 0.572 83 N N 0.566 119.273 118.700 0.011 0.000 2.336 83 N HA 0.077 4.817 4.740 0.000 0.000 0.189 83 N C -0.195 175.302 175.510 -0.022 0.000 1.113 83 N CA 0.277 53.320 53.050 -0.011 0.000 0.858 83 N CB 0.268 38.732 38.487 -0.038 0.000 0.970 83 N HN 0.405 nan 8.380 nan 0.000 0.471 84 D N -0.837 119.558 120.400 -0.009 0.000 2.837 84 D HA -0.149 4.491 4.640 0.000 0.000 0.230 84 D C 1.212 177.481 176.300 -0.051 0.000 1.152 84 D CA 0.957 54.952 54.000 -0.008 0.000 0.736 84 D CB -1.340 39.456 40.800 -0.006 0.000 1.084 84 D HN 0.448 nan 8.370 nan 0.000 0.429 85 G N -0.938 107.796 108.800 -0.110 0.000 2.403 85 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 85 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 85 G C 1.307 176.064 174.900 -0.238 0.000 1.154 85 G CA 0.408 45.395 45.100 -0.189 0.000 0.784 85 G HN 0.346 nan 8.290 nan 0.000 0.538 86 Y N 0.860 121.017 120.300 -0.238 0.000 2.181 86 Y HA 0.076 4.626 4.550 0.000 0.000 0.288 86 Y C 1.973 177.417 175.900 -0.761 0.000 1.146 86 Y CA 0.756 58.529 58.100 -0.545 0.000 1.164 86 Y CB -0.455 37.735 38.460 -0.451 0.000 0.982 86 Y HN 0.142 nan 8.280 nan 0.000 0.515 90 F N 2.573 122.604 119.950 0.134 0.000 2.091 90 F HA -0.057 4.471 4.527 0.000 0.000 0.299 90 F C 3.032 178.863 175.800 0.051 0.000 1.103 90 F CA 2.316 60.366 58.000 0.083 0.000 1.228 90 F CB -1.288 37.731 39.000 0.032 0.000 0.984 90 F HN 0.410 nan 8.300 nan 0.000 0.477 91 S N -0.283 115.556 115.700 0.231 0.000 2.359 91 S HA -0.186 4.284 4.470 0.000 0.000 0.224 91 S C 1.590 176.248 174.600 0.097 0.000 1.035 91 S CA 0.536 58.813 58.200 0.128 0.000 1.018 91 S CB -0.202 63.048 63.200 0.084 0.000 0.876 91 S HN 0.268 nan 8.310 nan 0.000 0.448 95 E N 1.984 122.208 120.200 0.040 0.000 2.265 95 E HA -0.091 4.259 4.350 0.000 0.000 0.196 95 E C 0.062 176.677 176.600 0.026 0.000 0.996 95 E CA 0.937 57.355 56.400 0.029 0.000 0.832 95 E CB 0.255 29.971 29.700 0.026 0.000 0.756 95 E HN 0.183 nan 8.360 nan 0.000 0.491 96 K N 0.000 120.419 120.400 0.032 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 56.304 56.287 0.028 0.000 0.838 96 K CB 0.000 32.515 32.500 0.025 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543