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_A DATA FIRST_RESID 5 DATA SEQUENCE IRTEEVDHLF EAILCLKNKE ECYTFFEDVC TINELLSLSQ RFEVAKXLTD DATA SEQUENCE KRTYLDISEK TGASTATISR VNRSLNYGND GYEXVFSRXK EKET 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 0.000 176.122 176.117 0.008 0.000 1.063 5 I CA 0.000 61.307 61.300 0.012 0.000 1.566 5 I CB 0.000 38.019 38.000 0.032 0.000 1.214 6 R N 2.661 123.173 120.500 0.020 0.000 2.612 6 R HA 0.261 4.601 4.340 0.000 0.000 0.273 6 R C 0.021 176.324 176.300 0.004 0.000 1.376 6 R CA 0.331 56.447 56.100 0.026 0.000 1.171 6 R CB -0.042 30.280 30.300 0.037 0.000 1.151 6 R HN 0.276 nan 8.270 nan 0.000 0.560 7 T N -2.917 111.626 114.554 -0.019 0.000 2.907 7 T HA 0.255 4.605 4.350 0.000 0.000 0.290 7 T C 1.011 175.694 174.700 -0.029 0.000 1.066 7 T CA -0.846 61.240 62.100 -0.023 0.000 1.012 7 T CB 1.933 70.784 68.868 -0.029 0.000 1.184 7 T HN 0.388 nan 8.240 nan 0.000 0.522 8 E N 0.098 120.284 120.200 -0.022 0.000 2.204 8 E HA -0.121 4.229 4.350 0.000 0.000 0.195 8 E C 1.719 178.309 176.600 -0.017 0.000 0.990 8 E CA 0.982 57.370 56.400 -0.021 0.000 0.821 8 E CB 0.130 29.811 29.700 -0.032 0.000 0.750 8 E HN 0.600 nan 8.360 nan 0.000 0.477 9 E N 0.395 120.581 120.200 -0.024 0.000 2.112 9 E HA -0.088 4.262 4.350 0.000 0.000 0.190 9 E C 2.316 178.882 176.600 -0.056 0.000 0.979 9 E CA 0.567 56.967 56.400 -0.001 0.000 0.814 9 E CB -0.125 29.571 29.700 -0.007 0.000 0.762 9 E HN 0.141 nan 8.360 nan 0.000 0.460 10 V N 2.326 122.154 119.914 -0.143 0.000 2.453 10 V HA -0.202 3.918 4.120 0.000 0.000 0.247 10 V C 1.750 177.569 176.094 -0.459 0.000 1.048 10 V CA 1.741 63.826 62.300 -0.358 0.000 1.049 10 V CB -0.489 31.108 31.823 -0.376 0.000 0.672 10 V HN 0.081 nan 8.190 nan 0.000 0.457 11 D N -0.781 119.516 120.400 -0.171 0.000 2.133 11 D HA -0.224 4.416 4.640 0.000 0.000 0.195 11 D C 2.018 178.353 176.300 0.059 0.000 0.997 11 D CA 1.782 55.781 54.000 -0.002 0.000 0.840 11 D CB -0.380 40.449 40.800 0.049 0.000 0.947 11 D HN 0.618 nan 8.370 nan 0.000 0.452 12 H N -0.198 118.824 119.070 -0.081 0.000 2.321 12 H HA -0.109 4.447 4.556 0.000 0.000 0.300 12 H C 2.292 177.591 175.328 -0.048 0.000 1.087 12 H CA 0.822 56.841 56.048 -0.049 0.000 1.319 12 H CB -0.040 29.694 29.762 -0.047 0.000 1.379 12 H HN 0.048 nan 8.280 nan 0.000 0.501 13 L N 0.556 121.701 121.223 -0.130 0.000 2.012 13 L HA -0.210 4.130 4.340 0.000 0.000 0.210 13 L C 1.914 178.781 176.870 -0.004 0.000 1.073 13 L CA 1.577 56.332 54.840 -0.142 0.000 0.748 13 L CB -0.873 41.082 42.059 -0.173 0.000 0.891 13 L HN 0.163 nan 8.230 nan 0.000 0.431 14 F N 0.567 120.506 119.950 -0.019 0.000 2.186 14 F HA -0.116 4.411 4.527 0.000 0.000 0.299 14 F C 2.460 178.222 175.800 -0.063 0.000 1.090 14 F CA 1.252 59.236 58.000 -0.028 0.000 1.307 14 F CB -1.081 37.916 39.000 -0.004 0.000 1.019 14 F HN 0.270 nan 8.300 nan 0.000 0.489 15 E N 0.162 120.444 120.200 0.137 0.000 2.118 15 E HA -0.199 4.151 4.350 0.000 0.000 0.195 15 E C 2.425 178.988 176.600 -0.062 0.000 0.992 15 E CA 1.212 57.639 56.400 0.046 0.000 0.804 15 E CB -0.359 29.388 29.700 0.078 0.000 0.741 15 E HN 0.332 nan 8.360 nan 0.000 0.458 16 A N 1.300 124.029 122.820 -0.151 0.000 1.858 16 A HA -0.181 4.139 4.320 0.000 0.000 0.216 16 A C 2.229 179.534 177.584 -0.465 0.000 1.190 16 A CA 1.198 53.031 52.037 -0.340 0.000 0.617 16 A CB -0.649 18.087 19.000 -0.440 0.000 0.827 16 A HN 0.142 nan 8.150 nan 0.000 0.443 17 I N -0.237 120.124 120.570 -0.348 0.000 2.208 17 I HA -0.271 3.899 4.170 0.000 0.000 0.245 17 I C 2.192 178.217 176.117 -0.154 0.000 1.097 17 I CA 1.170 62.310 61.300 -0.266 0.000 1.363 17 I CB -0.327 37.700 38.000 0.045 0.000 1.051 17 I HN 0.280 nan 8.210 nan 0.000 0.413 18 L N -0.369 120.797 121.223 -0.095 0.000 2.353 18 L HA -0.213 4.127 4.340 0.000 0.000 0.220 18 L C 2.324 179.142 176.870 -0.087 0.000 1.133 18 L CA 0.647 55.443 54.840 -0.073 0.000 0.798 18 L CB -0.554 41.479 42.059 -0.043 0.000 0.922 18 L HN 0.400 nan 8.230 nan 0.000 0.445 19 C N -0.381 118.843 119.300 -0.128 0.000 2.500 19 C HA 0.104 4.564 4.460 0.000 0.000 0.273 19 C C 1.394 176.316 174.990 -0.114 0.000 1.428 19 C CA -0.655 58.294 59.018 -0.116 0.000 1.766 19 C CB -1.036 26.621 27.740 -0.139 0.000 1.817 19 C HN 0.212 nan 8.230 nan 0.000 0.543 20 L N 1.603 122.745 121.223 -0.136 0.000 2.416 20 L HA 0.132 4.472 4.340 0.000 0.000 0.272 20 L C 1.128 177.974 176.870 -0.039 0.000 1.161 20 L CA 0.501 55.287 54.840 -0.091 0.000 0.845 20 L CB 0.437 42.446 42.059 -0.083 0.000 1.119 20 L HN 0.216 nan 8.230 nan 0.000 0.464 21 K N 1.748 122.139 120.400 -0.016 0.000 2.380 21 K HA 0.175 4.495 4.320 0.000 0.000 0.198 21 K C -0.411 176.197 176.600 0.013 0.000 1.070 21 K CA 0.009 56.293 56.287 -0.004 0.000 1.040 21 K CB 0.489 32.987 32.500 -0.004 0.000 0.903 21 K HN 0.786 nan 8.250 nan 0.000 0.549 22 N N -0.970 117.748 118.700 0.029 0.000 3.020 22 N HA 0.133 4.873 4.740 0.000 0.000 0.248 22 N C -0.107 175.445 175.510 0.071 0.000 1.480 22 N CA -0.845 52.232 53.050 0.045 0.000 0.874 22 N CB 0.795 39.309 38.487 0.046 0.000 1.433 22 N HN -0.355 nan 8.380 nan 0.000 0.530 23 K N -0.592 119.862 120.400 0.090 0.000 2.097 23 K HA -0.029 4.291 4.320 0.000 0.000 0.205 23 K C 0.813 177.559 176.600 0.243 0.000 1.050 23 K CA 1.155 57.523 56.287 0.134 0.000 0.938 23 K CB -0.065 32.535 32.500 0.167 0.000 0.718 23 K HN 0.483 nan 8.250 nan 0.000 0.442 24 E N 1.087 121.410 120.200 0.206 0.000 2.085 24 E HA -0.206 4.144 4.350 0.000 0.000 0.194 24 E C 1.828 178.547 176.600 0.197 0.000 0.994 24 E CA 1.339 57.865 56.400 0.210 0.000 0.801 24 E CB -0.045 29.724 29.700 0.115 0.000 0.743 24 E HN 0.404 nan 8.360 nan 0.000 0.453 25 E N -0.152 120.130 120.200 0.137 0.000 2.150 25 E HA -0.128 4.222 4.350 0.000 0.000 0.193 25 E C 2.275 178.971 176.600 0.160 0.000 0.985 25 E CA 0.927 57.397 56.400 0.117 0.000 0.814 25 E CB -0.120 29.615 29.700 0.058 0.000 0.752 25 E HN 0.227 nan 8.360 nan 0.000 0.466 26 C N 0.354 119.759 119.300 0.176 0.000 2.429 26 C HA -0.139 4.321 4.460 0.000 0.000 0.277 26 C C 2.385 177.542 174.990 0.279 0.000 1.262 26 C CA 0.440 59.622 59.018 0.273 0.000 1.733 26 C CB -1.009 26.838 27.740 0.178 0.000 2.010 26 C HN 0.442 nan 8.230 nan 0.000 0.483 27 Y N 1.486 121.906 120.300 0.200 0.000 2.145 27 Y HA -0.209 4.342 4.550 0.000 0.000 0.286 27 Y C 2.782 178.758 175.900 0.127 0.000 1.145 27 Y CA 2.116 60.307 58.100 0.152 0.000 1.148 27 Y CB -1.232 37.281 38.460 0.088 0.000 0.981 27 Y HN 0.284 nan 8.280 nan 0.000 0.507 28 T N 0.439 115.152 114.554 0.264 0.000 2.570 28 T HA -0.294 4.056 4.350 0.000 0.000 0.266 28 T C 1.620 176.395 174.700 0.125 0.000 1.071 28 T CA 1.950 64.148 62.100 0.163 0.000 1.172 28 T CB -0.903 68.046 68.868 0.136 0.000 0.864 28 T HN 0.319 nan 8.240 nan 0.000 0.421 29 F N 0.995 120.918 119.950 -0.044 0.000 2.060 29 F HA 0.015 4.542 4.527 0.000 0.000 0.295 29 F C 1.852 177.510 175.800 -0.237 0.000 1.120 29 F CA 1.115 58.999 58.000 -0.194 0.000 1.205 29 F CB -0.602 38.187 39.000 -0.353 0.000 0.986 29 F HN 0.103 nan 8.300 nan 0.000 0.470 30 F N 0.855 120.780 119.950 -0.042 0.000 2.293 30 F HA -0.114 4.413 4.527 0.000 0.000 0.300 30 F C 2.518 178.230 175.800 -0.146 0.000 1.086 30 F CA 1.532 59.430 58.000 -0.169 0.000 1.375 30 F CB -0.938 38.024 39.000 -0.062 0.000 1.045 30 F HN 0.137 nan 8.300 nan 0.000 0.516 31 E N 0.356 120.612 120.200 0.092 0.000 2.150 31 E HA -0.202 4.148 4.350 0.000 0.000 0.193 31 E C 1.472 178.050 176.600 -0.036 0.000 0.985 31 E CA 1.413 57.850 56.400 0.063 0.000 0.814 31 E CB -0.024 29.745 29.700 0.116 0.000 0.752 31 E HN 0.259 nan 8.360 nan 0.000 0.466 32 D N -0.288 120.037 120.400 -0.124 0.000 2.123 32 D HA -0.101 4.539 4.640 0.000 0.000 0.200 32 D C 1.930 178.093 176.300 -0.228 0.000 0.976 32 D CA 0.914 54.813 54.000 -0.168 0.000 0.831 32 D CB 0.143 40.829 40.800 -0.190 0.000 0.974 32 D HN 0.118 nan 8.370 nan 0.000 0.469 33 V N 0.234 119.921 119.914 -0.378 0.000 2.649 33 V HA -0.025 4.095 4.120 0.000 0.000 0.248 33 V C 1.143 177.150 176.094 -0.145 0.000 1.054 33 V CA 0.572 62.665 62.300 -0.345 0.000 1.073 33 V CB 0.140 31.583 31.823 -0.634 0.000 0.699 33 V HN 0.144 nan 8.190 nan 0.000 0.463 34 C N 0.458 119.717 119.300 -0.069 0.000 2.399 34 C HA 0.637 5.097 4.460 0.000 0.000 0.348 34 C C 1.063 176.053 174.990 -0.001 0.000 1.183 34 C CA -0.668 58.350 59.018 -0.000 0.000 2.023 34 C CB 1.315 29.090 27.740 0.059 0.000 2.361 34 C HN 0.576 nan 8.230 nan 0.000 0.521 35 T N -0.984 113.573 114.554 0.006 0.000 2.816 35 T HA 0.401 4.751 4.350 0.000 0.000 0.282 35 T C 1.180 175.892 174.700 0.021 0.000 0.993 35 T CA -0.419 61.687 62.100 0.009 0.000 0.994 35 T CB 0.396 69.269 68.868 0.008 0.000 1.025 35 T HN 0.489 nan 8.240 nan 0.000 0.529 36 I N 1.026 121.611 120.570 0.024 0.000 2.163 36 I HA -0.201 3.970 4.170 0.000 0.000 0.243 36 I C 2.512 178.645 176.117 0.026 0.000 1.085 36 I CA 1.322 62.641 61.300 0.031 0.000 1.347 36 I CB -0.507 37.511 38.000 0.030 0.000 1.044 36 I HN 0.610 nan 8.210 nan 0.000 0.408 37 N N 0.729 119.442 118.700 0.021 0.000 2.166 37 N HA -0.183 4.557 4.740 0.000 0.000 0.186 37 N C 1.747 177.268 175.510 0.018 0.000 1.019 37 N CA 1.291 54.352 53.050 0.019 0.000 0.856 37 N CB -0.229 38.267 38.487 0.017 0.000 0.993 37 N HN 0.444 nan 8.380 nan 0.000 0.426 38 E N 0.020 120.230 120.200 0.017 0.000 2.047 38 E HA -0.120 4.230 4.350 0.000 0.000 0.191 38 E C 1.778 178.383 176.600 0.008 0.000 0.987 38 E CA 0.527 56.937 56.400 0.016 0.000 0.799 38 E CB -0.112 29.599 29.700 0.019 0.000 0.752 38 E HN 0.104 nan 8.360 nan 0.000 0.449 39 L N 0.916 122.142 121.223 0.006 0.000 2.083 39 L HA -0.134 4.206 4.340 0.000 0.000 0.209 39 L C 1.953 178.812 176.870 -0.018 0.000 1.083 39 L CA 1.498 56.324 54.840 -0.023 0.000 0.752 39 L CB -0.284 41.769 42.059 -0.009 0.000 0.899 39 L HN 0.136 nan 8.230 nan 0.000 0.433 40 L N -1.363 119.866 121.223 0.010 0.000 2.141 40 L HA -0.173 4.167 4.340 0.000 0.000 0.209 40 L C 2.393 179.277 176.870 0.023 0.000 1.094 40 L CA 1.181 56.033 54.840 0.020 0.000 0.763 40 L CB -0.614 41.461 42.059 0.028 0.000 0.908 40 L HN 0.234 nan 8.230 nan 0.000 0.437 41 S N 0.165 115.878 115.700 0.021 0.000 2.368 41 S HA -0.099 4.371 4.470 0.000 0.000 0.224 41 S C 1.979 176.603 174.600 0.041 0.000 1.029 41 S CA 1.038 59.256 58.200 0.030 0.000 0.988 41 S CB -0.285 62.931 63.200 0.028 0.000 0.838 41 S HN 0.285 nan 8.310 nan 0.000 0.462 42 L N 1.083 122.321 121.223 0.024 0.000 2.017 42 L HA -0.118 4.222 4.340 0.000 0.000 0.208 42 L C 2.788 179.697 176.870 0.065 0.000 1.073 42 L CA 1.338 56.194 54.840 0.027 0.000 0.745 42 L CB -0.710 41.320 42.059 -0.048 0.000 0.894 42 L HN 0.324 nan 8.230 nan 0.000 0.432 43 S N -0.760 114.958 115.700 0.031 0.000 2.368 43 S HA -0.278 4.192 4.470 0.000 0.000 0.225 43 S C 2.012 176.694 174.600 0.135 0.000 1.030 43 S CA 1.664 59.909 58.200 0.076 0.000 0.999 43 S CB -0.156 63.062 63.200 0.031 0.000 0.844 43 S HN 0.435 nan 8.310 nan 0.000 0.459 44 Q N 0.429 120.280 119.800 0.084 0.000 2.061 44 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 44 Q C 2.344 178.388 176.000 0.074 0.000 0.984 44 Q CA 1.538 57.380 55.803 0.064 0.000 0.846 44 Q CB -0.173 28.587 28.738 0.036 0.000 0.902 44 Q HN 0.520 nan 8.270 nan 0.000 0.421 45 R N -0.652 119.910 120.500 0.104 0.000 2.105 45 R HA -0.166 4.174 4.340 0.000 0.000 0.239 45 R C 2.196 178.589 176.300 0.155 0.000 1.135 45 R CA 1.446 57.618 56.100 0.120 0.000 0.967 45 R CB -0.454 29.954 30.300 0.179 0.000 0.861 45 R HN 0.322 nan 8.270 nan 0.000 0.442 46 F N 1.841 121.852 119.950 0.102 0.000 2.163 46 F HA -0.112 4.415 4.527 0.000 0.000 0.297 46 F C 2.401 178.256 175.800 0.092 0.000 1.094 46 F CA 1.383 59.485 58.000 0.169 0.000 1.290 46 F CB -0.083 39.019 39.000 0.168 0.000 1.017 46 F HN -0.033 nan 8.300 nan 0.000 0.483 47 E N -0.248 119.999 120.200 0.078 0.000 2.072 47 E HA -0.161 4.189 4.350 0.000 0.000 0.191 47 E C 2.254 178.769 176.600 -0.142 0.000 0.985 47 E CA 1.426 57.791 56.400 -0.059 0.000 0.801 47 E CB -0.163 29.545 29.700 0.012 0.000 0.750 47 E HN 0.274 nan 8.360 nan 0.000 0.452 48 V N 1.461 121.307 119.914 -0.113 0.000 2.282 48 V HA -0.337 3.783 4.120 0.000 0.000 0.249 48 V C 2.491 178.440 176.094 -0.241 0.000 1.057 48 V CA 1.980 64.179 62.300 -0.167 0.000 1.032 48 V CB -0.932 30.803 31.823 -0.147 0.000 0.645 48 V HN 0.451 nan 8.190 nan 0.000 0.447 49 A N -0.750 121.878 122.820 -0.320 0.000 1.892 49 A HA -0.229 4.091 4.320 0.000 0.000 0.218 49 A C 1.681 179.104 177.584 -0.268 0.000 1.188 49 A CA 1.569 53.328 52.037 -0.462 0.000 0.631 49 A CB -0.388 17.945 19.000 -1.111 0.000 0.822 49 A HN 0.541 nan 8.150 nan 0.000 0.447 53 T N -0.031 114.446 114.554 -0.129 0.000 2.833 53 T HA -0.123 4.227 4.350 0.000 0.000 0.269 53 T C 0.780 175.413 174.700 -0.111 0.000 1.054 53 T CA 1.594 63.635 62.100 -0.097 0.000 1.135 53 T CB -0.150 68.660 68.868 -0.097 0.000 0.869 53 T HN 0.193 nan 8.240 nan 0.000 0.466 54 D N 0.619 120.933 120.400 -0.143 0.000 2.336 54 D HA 0.154 4.794 4.640 0.000 0.000 0.228 54 D C 0.485 176.739 176.300 -0.077 0.000 1.120 54 D CA 0.075 54.004 54.000 -0.118 0.000 0.839 54 D CB 0.092 40.805 40.800 -0.145 0.000 0.932 54 D HN 0.115 nan 8.370 nan 0.000 0.509 55 K N 0.631 120.995 120.400 -0.060 0.000 3.071 55 K HA -0.188 4.132 4.320 0.000 0.000 0.265 55 K C -0.354 176.234 176.600 -0.020 0.000 1.060 55 K CA 0.431 56.700 56.287 -0.029 0.000 0.767 55 K CB -0.927 31.559 32.500 -0.023 0.000 1.241 55 K HN 0.121 nan 8.250 nan 0.000 0.486 56 R N 0.251 120.731 120.500 -0.034 0.000 2.490 56 R HA 0.232 4.572 4.340 0.000 0.000 0.278 56 R C 0.823 177.138 176.300 0.025 0.000 1.069 56 R CA 0.059 56.146 56.100 -0.021 0.000 1.080 56 R CB 0.107 30.376 30.300 -0.051 0.000 1.030 56 R HN 0.389 nan 8.270 nan 0.000 0.491 57 T N -1.215 113.368 114.554 0.049 0.000 2.813 57 T HA 0.061 4.411 4.350 0.000 0.000 0.297 57 T C 1.202 176.007 174.700 0.174 0.000 1.036 57 T CA -0.304 61.869 62.100 0.121 0.000 1.044 57 T CB 0.339 69.251 68.868 0.074 0.000 0.993 57 T HN 0.403 nan 8.240 nan 0.000 0.535 58 Y N 0.472 120.758 120.300 -0.022 0.000 2.165 58 Y HA -0.022 4.529 4.550 0.000 0.000 0.286 58 Y C 2.285 178.176 175.900 -0.016 0.000 1.155 58 Y CA 0.848 58.936 58.100 -0.019 0.000 1.164 58 Y CB -0.976 37.477 38.460 -0.013 0.000 0.978 58 Y HN 0.579 nan 8.280 nan 0.000 0.513 59 L N 0.510 121.825 121.223 0.154 0.000 1.963 59 L HA -0.291 4.049 4.340 0.000 0.000 0.220 59 L C 1.832 178.724 176.870 0.038 0.000 1.076 59 L CA 2.322 57.206 54.840 0.073 0.000 0.772 59 L CB -0.987 41.103 42.059 0.050 0.000 0.892 59 L HN 0.090 nan 8.230 nan 0.000 0.435 60 D N -0.721 119.696 120.400 0.028 0.000 2.182 60 D HA -0.182 4.458 4.640 0.000 0.000 0.201 60 D C 2.255 178.545 176.300 -0.016 0.000 0.986 60 D CA 1.698 55.699 54.000 0.003 0.000 0.847 60 D CB -0.149 40.649 40.800 -0.003 0.000 0.942 60 D HN 0.463 nan 8.370 nan 0.000 0.467 61 I N 0.052 120.606 120.570 -0.027 0.000 2.193 61 I HA -0.217 3.953 4.170 0.000 0.000 0.240 61 I C 2.327 178.413 176.117 -0.052 0.000 1.084 61 I CA 0.653 61.913 61.300 -0.068 0.000 1.365 61 I CB -0.218 37.697 38.000 -0.142 0.000 1.064 61 I HN -0.098 nan 8.210 nan 0.000 0.410 62 S N 0.521 116.202 115.700 -0.031 0.000 2.359 62 S HA -0.249 4.221 4.470 0.000 0.000 0.223 62 S C 1.888 176.483 174.600 -0.008 0.000 1.039 62 S CA 1.682 59.875 58.200 -0.013 0.000 1.042 62 S CB -0.365 62.843 63.200 0.015 0.000 0.915 62 S HN 0.449 nan 8.310 nan 0.000 0.439 63 E N 0.455 120.653 120.200 -0.003 0.000 2.077 63 E HA -0.206 4.144 4.350 0.000 0.000 0.193 63 E C 2.152 178.747 176.600 -0.007 0.000 0.989 63 E CA 1.211 57.610 56.400 -0.002 0.000 0.800 63 E CB -0.125 29.576 29.700 0.001 0.000 0.746 63 E HN 0.225 nan 8.360 nan 0.000 0.452 64 K N 0.673 121.064 120.400 -0.015 0.000 2.062 64 K HA -0.084 4.236 4.320 0.000 0.000 0.205 64 K C 2.045 178.636 176.600 -0.015 0.000 1.051 64 K CA 1.925 58.202 56.287 -0.017 0.000 0.941 64 K CB -0.243 32.240 32.500 -0.027 0.000 0.719 64 K HN 0.197 nan 8.250 nan 0.000 0.440 65 T N -4.474 110.068 114.554 -0.020 0.000 2.990 65 T HA 0.259 4.609 4.350 0.000 0.000 0.250 65 T C 1.423 176.118 174.700 -0.008 0.000 1.041 65 T CA 0.465 62.556 62.100 -0.015 0.000 1.010 65 T CB 0.197 69.048 68.868 -0.029 0.000 1.003 65 T HN 0.336 nan 8.240 nan 0.000 0.499 66 G N 1.745 110.540 108.800 -0.008 0.000 2.184 66 G HA2 -0.133 3.827 3.960 0.000 0.000 0.264 66 G HA3 -0.133 3.827 3.960 0.000 0.000 0.264 66 G C 0.419 175.317 174.900 -0.004 0.000 0.975 66 G CA 0.087 45.186 45.100 -0.002 0.000 0.642 66 G HN 1.301 nan 8.290 nan 0.000 0.536 67 A N 0.525 123.335 122.820 -0.016 0.000 2.511 67 A HA 0.607 4.927 4.320 0.000 0.000 0.242 67 A C 1.168 178.745 177.584 -0.013 0.000 1.069 67 A CA 1.024 53.049 52.037 -0.021 0.000 0.763 67 A CB 0.180 19.151 19.000 -0.049 0.000 1.001 67 A HN 2.009 nan 8.150 nan 0.000 0.498 68 S N 1.975 117.676 115.700 0.001 0.000 2.600 68 S HA 0.183 4.653 4.470 0.000 0.000 0.265 68 S C 1.168 175.784 174.600 0.027 0.000 1.325 68 S CA 0.241 58.452 58.200 0.019 0.000 1.002 68 S CB 0.439 63.654 63.200 0.025 0.000 0.921 68 S HN 0.687 nan 8.310 nan 0.000 0.554 69 T N 1.720 116.317 114.554 0.072 0.000 2.759 69 T HA -0.110 4.240 4.350 0.000 0.000 0.269 69 T C 2.129 176.900 174.700 0.118 0.000 1.042 69 T CA 1.623 63.809 62.100 0.144 0.000 1.140 69 T CB -0.906 68.064 68.868 0.170 0.000 0.864 69 T HN 0.813 nan 8.240 nan 0.000 0.455 70 A N 1.228 124.093 122.820 0.076 0.000 1.902 70 A HA -0.127 4.193 4.320 0.000 0.000 0.217 70 A C 2.578 180.189 177.584 0.046 0.000 1.181 70 A CA 2.062 54.138 52.037 0.064 0.000 0.623 70 A CB -1.238 17.791 19.000 0.049 0.000 0.818 70 A HN 0.459 nan 8.150 nan 0.000 0.443 71 T N 0.421 114.989 114.554 0.022 0.000 2.708 71 T HA -0.107 4.243 4.350 0.000 0.000 0.266 71 T C 1.796 176.477 174.700 -0.033 0.000 1.037 71 T CA 1.624 63.726 62.100 0.003 0.000 1.146 71 T CB -0.443 68.423 68.868 -0.004 0.000 0.865 71 T HN 0.441 nan 8.240 nan 0.000 0.435 72 I N 1.014 121.527 120.570 -0.094 0.000 2.226 72 I HA -0.172 3.999 4.170 0.000 0.000 0.245 72 I C 2.710 178.732 176.117 -0.160 0.000 1.100 72 I CA 0.929 62.078 61.300 -0.252 0.000 1.374 72 I CB -0.418 37.240 38.000 -0.570 0.000 1.057 72 I HN 0.169 nan 8.210 nan 0.000 0.413 73 S N 0.406 116.125 115.700 0.031 0.000 2.368 73 S HA -0.166 4.304 4.470 0.000 0.000 0.225 73 S C 2.089 176.746 174.600 0.095 0.000 1.030 73 S CA 1.253 59.541 58.200 0.148 0.000 0.999 73 S CB -0.280 63.032 63.200 0.188 0.000 0.844 73 S HN 0.356 nan 8.310 nan 0.000 0.459 74 R N 0.409 120.950 120.500 0.069 0.000 2.091 74 R HA -0.071 4.269 4.340 0.000 0.000 0.238 74 R C 2.239 178.583 176.300 0.073 0.000 1.136 74 R CA 1.406 57.551 56.100 0.075 0.000 0.959 74 R CB -0.641 29.698 30.300 0.065 0.000 0.856 74 R HN 0.257 nan 8.270 nan 0.000 0.437 75 V N 1.435 121.367 119.914 0.030 0.000 2.343 75 V HA -0.260 3.860 4.120 0.000 0.000 0.247 75 V C 1.942 178.031 176.094 -0.008 0.000 1.051 75 V CA 1.982 64.289 62.300 0.012 0.000 1.036 75 V CB -0.691 31.080 31.823 -0.087 0.000 0.654 75 V HN 0.375 nan 8.190 nan 0.000 0.451 76 N N 0.414 119.101 118.700 -0.022 0.000 2.104 76 N HA -0.235 4.505 4.740 0.000 0.000 0.190 76 N C 1.893 177.418 175.510 0.025 0.000 1.024 76 N CA 1.708 54.757 53.050 -0.003 0.000 0.853 76 N CB -0.264 38.258 38.487 0.058 0.000 1.008 76 N HN 0.307 nan 8.380 nan 0.000 0.424 77 R N 0.117 120.674 120.500 0.096 0.000 2.091 77 R HA -0.020 4.320 4.340 0.000 0.000 0.238 77 R C 2.306 178.702 176.300 0.160 0.000 1.136 77 R CA 1.707 57.919 56.100 0.186 0.000 0.959 77 R CB -1.077 29.355 30.300 0.220 0.000 0.856 77 R HN 0.230 nan 8.270 nan 0.000 0.437 78 S N -0.468 115.315 115.700 0.138 0.000 2.368 78 S HA -0.066 4.404 4.470 0.000 0.000 0.225 78 S C 1.846 176.524 174.600 0.131 0.000 1.030 78 S CA 1.305 59.603 58.200 0.163 0.000 0.999 78 S CB -0.229 63.123 63.200 0.254 0.000 0.844 78 S HN 0.396 nan 8.310 nan 0.000 0.459 79 L N 1.397 122.667 121.223 0.077 0.000 2.046 79 L HA -0.092 4.248 4.340 0.000 0.000 0.208 79 L C 2.441 179.268 176.870 -0.071 0.000 1.077 79 L CA 1.138 55.992 54.840 0.024 0.000 0.747 79 L CB -0.583 41.452 42.059 -0.040 0.000 0.896 79 L HN 0.319 nan 8.230 nan 0.000 0.432 80 N N -0.866 117.709 118.700 -0.209 0.000 2.207 80 N HA -0.124 4.616 4.740 0.000 0.000 0.182 80 N C 1.064 176.260 175.510 -0.524 0.000 1.020 80 N CA 1.356 54.099 53.050 -0.512 0.000 0.858 80 N CB 0.043 37.946 38.487 -0.974 0.000 0.991 80 N HN 0.352 nan 8.380 nan 0.000 0.427 81 Y N -0.923 119.404 120.300 0.044 0.000 2.563 81 Y HA 0.463 5.013 4.550 0.000 0.000 0.250 81 Y C 1.438 177.358 175.900 0.033 0.000 1.126 81 Y CA -0.641 57.480 58.100 0.035 0.000 1.231 81 Y CB 0.065 38.544 38.460 0.033 0.000 1.288 81 Y HN -0.134 nan 8.280 nan 0.000 0.537 82 G N 0.231 109.108 108.800 0.128 0.000 2.714 82 G HA2 0.033 3.993 3.960 0.000 0.000 0.197 82 G HA3 0.033 3.993 3.960 0.000 0.000 0.197 82 G C 0.702 175.631 174.900 0.049 0.000 1.449 82 G CA -0.362 44.791 45.100 0.089 0.000 1.065 82 G HN 0.112 nan 8.290 nan 0.000 0.575 83 N N 0.583 119.292 118.700 0.014 0.000 2.280 83 N HA 0.084 4.824 4.740 0.000 0.000 0.192 83 N C -0.309 175.190 175.510 -0.019 0.000 1.109 83 N CA 0.245 53.290 53.050 -0.007 0.000 0.855 83 N CB 0.429 38.896 38.487 -0.033 0.000 0.974 83 N HN 0.426 nan 8.380 nan 0.000 0.482 84 D N -0.469 119.925 120.400 -0.009 0.000 2.870 84 D HA -0.142 4.498 4.640 0.000 0.000 0.228 84 D C 1.217 177.482 176.300 -0.059 0.000 1.147 84 D CA 0.894 54.886 54.000 -0.014 0.000 0.757 84 D CB -1.321 39.475 40.800 -0.007 0.000 1.091 84 D HN 0.446 nan 8.370 nan 0.000 0.429 85 G N -0.801 107.930 108.800 -0.115 0.000 2.394 85 G HA2 -0.229 3.732 3.960 0.000 0.000 0.215 85 G HA3 -0.229 3.732 3.960 0.000 0.000 0.215 85 G C 1.311 176.059 174.900 -0.254 0.000 1.165 85 G CA 0.543 45.523 45.100 -0.200 0.000 0.784 85 G HN 0.336 nan 8.290 nan 0.000 0.535 86 Y N 1.060 121.195 120.300 -0.274 0.000 2.097 86 Y HA -0.011 4.539 4.550 0.000 0.000 0.282 86 Y C 1.896 177.296 175.900 -0.833 0.000 1.152 86 Y CA 0.840 58.567 58.100 -0.622 0.000 1.136 86 Y CB -0.632 37.497 38.460 -0.552 0.000 0.975 86 Y HN 0.313 nan 8.280 nan 0.000 0.498 90 F N 2.411 122.434 119.950 0.121 0.000 2.065 90 F HA -0.058 4.469 4.527 0.000 0.000 0.298 90 F C 3.010 178.836 175.800 0.043 0.000 1.112 90 F CA 2.292 60.333 58.000 0.067 0.000 1.212 90 F CB -1.375 37.632 39.000 0.011 0.000 0.975 90 F HN 0.380 nan 8.300 nan 0.000 0.476 91 S N -0.006 115.827 115.700 0.222 0.000 2.369 91 S HA -0.185 4.285 4.470 0.000 0.000 0.225 91 S C 1.458 176.115 174.600 0.095 0.000 1.043 91 S CA 0.885 59.159 58.200 0.123 0.000 1.074 91 S CB -0.204 63.044 63.200 0.079 0.000 0.962 91 S HN 0.200 nan 8.310 nan 0.000 0.433 95 E N 1.405 121.629 120.200 0.040 0.000 2.112 95 E HA -0.050 4.300 4.350 0.000 0.000 0.190 95 E C 1.563 178.179 176.600 0.026 0.000 0.979 95 E CA 0.775 57.192 56.400 0.029 0.000 0.814 95 E CB 0.229 29.946 29.700 0.028 0.000 0.762 95 E HN 0.124 nan 8.360 nan 0.000 0.460 96 K N 0.956 121.375 120.400 0.031 0.000 2.063 96 K HA -0.251 4.070 4.320 0.000 0.000 0.208 96 K C 2.016 178.631 176.600 0.026 0.000 1.048 96 K CA 1.391 57.695 56.287 0.028 0.000 0.928 96 K CB 0.090 32.610 32.500 0.034 0.000 0.713 96 K HN -0.072 nan 8.250 nan 0.000 0.442 97 E N 0.426 120.643 120.200 0.028 0.000 2.031 97 E HA -0.073 4.277 4.350 0.000 0.000 0.193 97 E C 0.328 176.938 176.600 0.016 0.000 0.994 97 E CA 1.221 57.635 56.400 0.022 0.000 0.800 97 E CB -0.269 29.444 29.700 0.022 0.000 0.752 97 E HN 0.214 nan 8.360 nan 0.000 0.447 98 T N 0.000 114.563 114.554 0.015 0.000 3.816 98 T HA 0.000 4.350 4.350 0.000 0.000 0.228 98 T CA 0.000 62.107 62.100 0.012 0.000 1.349 98 T CB 0.000 68.875 68.868 0.011 0.000 0.612 98 T HN 0.000 nan 8.240 nan 0.000 0.658