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 2dqr_1_D DATA FIRST_RESID 8 DATA SEQUENCE STGFLVKQRA FLKLYMITMT EQERLYGLKL LKVLQSEFKE IGFKPNHTEV DATA SEQUENCE YRSLHELLDD GILKQIKVKX XXXXXQEVVL YQFKDYEAAK LYKKQLKVEL DATA SEQUENCE DRCKKLIEKA LSDNF 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.612 174.600 0.020 0.000 1.055 8 S CA 0.000 58.221 58.200 0.035 0.000 1.107 8 S CB 0.000 63.200 63.200 0.000 0.000 0.593 9 T N -1.303 113.266 114.554 0.025 0.000 3.250 9 T HA 0.638 4.987 4.350 -0.001 0.000 0.110 9 T C 0.970 175.703 174.700 0.054 0.000 0.774 9 T CA 0.353 62.466 62.100 0.022 0.000 0.677 9 T CB -0.843 68.028 68.868 0.006 0.000 1.457 9 T HN 1.749 nan 8.240 nan 0.000 0.267 10 G N 2.461 111.297 108.800 0.060 0.000 2.415 10 G HA2 0.095 4.055 3.960 -0.001 0.000 0.189 10 G HA3 0.095 4.055 3.960 -0.001 0.000 0.189 10 G C 0.148 175.162 174.900 0.190 0.000 0.317 10 G CA 0.483 45.640 45.100 0.094 0.000 0.991 10 G HN 1.696 nan 8.290 nan 0.000 0.415 11 F N 0.616 120.561 119.950 -0.009 0.000 2.516 11 F HA -0.248 4.278 4.527 -0.001 0.000 0.767 11 F C 0.413 176.205 175.800 -0.015 0.000 0.485 11 F CA 1.594 59.586 58.000 -0.012 0.000 0.771 11 F CB -1.272 37.719 39.000 -0.015 0.000 1.627 11 F HN 0.680 nan 8.300 nan 0.000 0.282 12 L N 1.340 122.251 121.223 -0.521 0.000 2.331 12 L HA 0.639 4.979 4.340 -0.001 0.000 0.268 12 L C 0.187 176.951 176.870 -0.177 0.000 1.015 12 L CA -0.868 53.661 54.840 -0.518 0.000 0.807 12 L CB 1.392 43.011 42.059 -0.734 0.000 1.293 12 L HN 0.419 nan 8.230 nan 0.000 0.451 13 V N 1.577 121.406 119.914 -0.141 0.000 2.763 13 V HA -0.008 4.111 4.120 -0.001 0.000 0.306 13 V C 0.117 176.193 176.094 -0.030 0.000 1.059 13 V CA -0.133 62.140 62.300 -0.045 0.000 1.138 13 V CB 0.745 32.577 31.823 0.015 0.000 0.940 13 V HN 0.632 nan 8.190 nan 0.000 0.489 14 K N 4.645 125.057 120.400 0.020 0.000 2.237 14 K HA 0.211 4.531 4.320 -0.001 0.000 0.270 14 K C 0.938 177.563 176.600 0.043 0.000 1.015 14 K CA -0.063 56.240 56.287 0.027 0.000 0.949 14 K CB 0.612 33.145 32.500 0.056 0.000 0.976 14 K HN 0.756 nan 8.250 nan 0.000 0.472 15 Q N 2.159 121.959 119.800 -0.001 0.000 2.096 15 Q HA -0.249 4.090 4.340 -0.001 0.000 0.204 15 Q C 2.004 178.093 176.000 0.147 0.000 0.982 15 Q CA 1.649 57.458 55.803 0.009 0.000 0.850 15 Q CB 0.109 28.854 28.738 0.012 0.000 0.901 15 Q HN 0.502 nan 8.270 nan 0.000 0.422 16 R N -0.539 120.035 120.500 0.123 0.000 2.105 16 R HA -0.172 4.167 4.340 -0.001 0.000 0.239 16 R C 2.127 178.541 176.300 0.190 0.000 1.135 16 R CA 1.293 57.477 56.100 0.141 0.000 0.967 16 R CB -0.258 30.105 30.300 0.105 0.000 0.861 16 R HN 0.370 nan 8.270 nan 0.000 0.442 17 A N 0.270 123.214 122.820 0.206 0.000 1.855 17 A HA -0.175 4.144 4.320 -0.001 0.000 0.215 17 A C 1.928 179.688 177.584 0.294 0.000 1.191 17 A CA 1.115 53.314 52.037 0.271 0.000 0.613 17 A CB -0.837 18.274 19.000 0.186 0.000 0.829 17 A HN 0.432 nan 8.150 nan 0.000 0.442 18 F N 0.708 120.718 119.950 0.100 0.000 2.045 18 F HA -0.295 4.232 4.527 -0.001 0.000 0.297 18 F C 2.063 178.002 175.800 0.231 0.000 1.114 18 F CA 2.311 60.380 58.000 0.115 0.000 1.207 18 F CB -0.352 38.636 39.000 -0.019 0.000 0.964 18 F HN 0.166 nan 8.300 nan 0.000 0.486 19 L N -0.124 121.347 121.223 0.412 0.000 2.046 19 L HA -0.256 4.083 4.340 -0.001 0.000 0.208 19 L C 2.478 179.476 176.870 0.212 0.000 1.077 19 L CA 1.575 56.608 54.840 0.323 0.000 0.747 19 L CB -0.745 41.468 42.059 0.257 0.000 0.896 19 L HN 0.106 nan 8.230 nan 0.000 0.432 20 K N -0.058 120.447 120.400 0.175 0.000 2.103 20 K HA -0.228 4.092 4.320 -0.001 0.000 0.207 20 K C 2.059 178.741 176.600 0.136 0.000 1.048 20 K CA 1.360 57.698 56.287 0.085 0.000 0.930 20 K CB -0.391 32.109 32.500 0.001 0.000 0.716 20 K HN 0.174 nan 8.250 nan 0.000 0.444 21 L N 0.081 121.450 121.223 0.243 0.000 1.976 21 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 21 L C 2.208 179.122 176.870 0.073 0.000 1.071 21 L CA 1.615 56.563 54.840 0.179 0.000 0.746 21 L CB -0.587 41.490 42.059 0.031 0.000 0.890 21 L HN 0.051 nan 8.230 nan 0.000 0.432 22 Y N -0.484 119.805 120.300 -0.018 0.000 2.207 22 Y HA -0.308 4.241 4.550 -0.001 0.000 0.287 22 Y C 2.562 178.464 175.900 0.002 0.000 1.156 22 Y CA 2.187 60.287 58.100 0.001 0.000 1.182 22 Y CB -0.344 38.167 38.460 0.085 0.000 0.979 22 Y HN 0.229 nan 8.280 nan 0.000 0.521 23 M N -0.991 118.694 119.600 0.142 0.000 2.108 23 M HA -0.277 4.202 4.480 -0.001 0.000 0.261 23 M C 1.994 178.290 176.300 -0.007 0.000 1.066 23 M CA 1.790 57.094 55.300 0.007 0.000 1.107 23 M CB -0.518 32.047 32.600 -0.058 0.000 1.356 23 M HN 0.276 nan 8.290 nan 0.000 0.406 24 I N -0.692 119.915 120.570 0.062 0.000 2.163 24 I HA -0.256 3.913 4.170 -0.001 0.000 0.240 24 I C 2.378 178.618 176.117 0.205 0.000 1.081 24 I CA 1.361 62.767 61.300 0.177 0.000 1.353 24 I CB -0.566 37.575 38.000 0.236 0.000 1.054 24 I HN 0.252 nan 8.210 nan 0.000 0.407 25 T N 0.911 115.522 114.554 0.095 0.000 2.684 25 T HA -0.205 4.145 4.350 -0.001 0.000 0.267 25 T C 1.918 176.660 174.700 0.069 0.000 1.036 25 T CA 1.533 63.667 62.100 0.057 0.000 1.148 25 T CB -0.218 68.588 68.868 -0.103 0.000 0.863 25 T HN 0.252 nan 8.240 nan 0.000 0.436 26 M N 0.833 120.456 119.600 0.038 0.000 2.149 26 M HA -0.108 4.372 4.480 -0.001 0.000 0.261 26 M C 2.461 178.767 176.300 0.010 0.000 1.064 26 M CA 1.405 56.716 55.300 0.018 0.000 1.102 26 M CB -0.911 31.681 32.600 -0.012 0.000 1.369 26 M HN 0.239 nan 8.290 nan 0.000 0.408 27 T N -0.127 114.409 114.554 -0.031 0.000 2.857 27 T HA -0.093 4.257 4.350 -0.001 0.000 0.266 27 T C 1.617 176.332 174.700 0.025 0.000 1.048 27 T CA 1.067 63.073 62.100 -0.157 0.000 1.139 27 T CB -0.183 68.335 68.868 -0.583 0.000 0.874 27 T HN 0.449 nan 8.240 nan 0.000 0.455 28 E N 0.872 121.253 120.200 0.301 0.000 2.085 28 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 28 E C 2.047 178.747 176.600 0.166 0.000 0.994 28 E CA 0.842 57.468 56.400 0.376 0.000 0.801 28 E CB 0.014 29.902 29.700 0.313 0.000 0.743 28 E HN 0.271 nan 8.360 nan 0.000 0.453 29 Q N 0.140 120.008 119.800 0.112 0.000 2.415 29 Q HA -0.015 4.325 4.340 -0.001 0.000 0.206 29 Q C -0.383 175.661 176.000 0.072 0.000 0.946 29 Q CA 0.318 56.164 55.803 0.072 0.000 0.951 29 Q CB 0.193 28.962 28.738 0.053 0.000 1.026 29 Q HN 0.330 nan 8.270 nan 0.000 0.510 30 E N 0.040 120.285 120.200 0.075 0.000 2.637 30 E HA -0.259 4.091 4.350 -0.001 0.000 0.265 30 E C 0.157 176.857 176.600 0.166 0.000 1.073 30 E CA 0.797 57.248 56.400 0.085 0.000 0.778 30 E CB -1.282 28.453 29.700 0.059 0.000 1.362 30 E HN 0.518 nan 8.360 nan 0.000 0.413 31 R N 0.244 120.835 120.500 0.152 0.000 2.662 31 R HA 0.294 4.634 4.340 -0.001 0.000 0.396 31 R C -0.074 176.193 176.300 -0.056 0.000 1.096 31 R CA -0.670 55.547 56.100 0.194 0.000 1.081 31 R CB 0.677 31.041 30.300 0.107 0.000 1.382 31 R HN -0.005 nan 8.270 nan 0.000 0.580 32 L N 3.055 124.296 121.223 0.029 0.000 2.283 32 L HA 0.468 4.808 4.340 -0.001 0.000 0.281 32 L C -1.534 175.451 176.870 0.191 0.000 1.033 32 L CA -0.602 54.196 54.840 -0.070 0.000 0.848 32 L CB 0.515 42.517 42.059 -0.095 0.000 1.226 32 L HN 0.378 nan 8.230 nan 0.000 0.429 33 Y N 2.121 122.514 120.300 0.155 0.000 2.741 33 Y HA 0.705 5.255 4.550 -0.001 0.000 0.339 33 Y C -0.043 175.951 175.900 0.157 0.000 1.226 33 Y CA -0.583 57.643 58.100 0.211 0.000 1.072 33 Y CB 0.406 38.915 38.460 0.082 0.000 1.331 33 Y HN 0.771 nan 8.280 nan 0.000 0.453 34 G N 0.262 109.313 108.800 0.418 0.000 2.750 34 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.228 34 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.228 34 G C -0.341 174.678 174.900 0.197 0.000 1.367 34 G CA 0.082 45.349 45.100 0.279 0.000 0.871 34 G HN 1.300 nan 8.290 nan 0.000 0.560 35 L N -0.959 120.351 121.223 0.145 0.000 2.616 35 L HA 0.314 4.653 4.340 -0.001 0.000 0.229 35 L C 1.915 178.854 176.870 0.115 0.000 1.110 35 L CA 0.830 55.753 54.840 0.138 0.000 0.884 35 L CB -0.066 42.062 42.059 0.116 0.000 1.115 35 L HN 0.375 nan 8.230 nan 0.000 0.481 36 K N 0.223 120.665 120.400 0.070 0.000 2.476 36 K HA 0.123 4.443 4.320 -0.001 0.000 0.196 36 K C 1.479 178.079 176.600 0.001 0.000 1.025 36 K CA 0.002 56.315 56.287 0.042 0.000 1.138 36 K CB -0.187 32.325 32.500 0.021 0.000 0.860 36 K HN -0.023 nan 8.250 nan 0.000 0.515 37 L N 0.781 121.987 121.223 -0.029 0.000 2.149 37 L HA -0.286 4.053 4.340 -0.001 0.000 0.223 37 L C 1.849 178.635 176.870 -0.140 0.000 1.089 37 L CA 1.604 56.359 54.840 -0.142 0.000 0.800 37 L CB -0.415 41.488 42.059 -0.260 0.000 0.897 37 L HN 0.400 nan 8.230 nan 0.000 0.443 38 L N -0.973 120.212 121.223 -0.064 0.000 2.044 38 L HA -0.196 4.144 4.340 -0.001 0.000 0.205 38 L C 2.515 179.373 176.870 -0.019 0.000 1.075 38 L CA 1.895 56.724 54.840 -0.019 0.000 0.747 38 L CB -0.624 41.499 42.059 0.106 0.000 0.903 38 L HN 0.194 nan 8.230 nan 0.000 0.435 39 K N -0.720 119.676 120.400 -0.007 0.000 2.034 39 K HA -0.224 4.096 4.320 -0.001 0.000 0.214 39 K C 1.969 178.537 176.600 -0.054 0.000 1.051 39 K CA 2.368 58.642 56.287 -0.022 0.000 0.931 39 K CB -0.387 32.108 32.500 -0.009 0.000 0.715 39 K HN 0.295 nan 8.250 nan 0.000 0.446 40 V N 1.528 121.394 119.914 -0.079 0.000 2.231 40 V HA -0.314 3.806 4.120 -0.001 0.000 0.250 40 V C 2.335 178.355 176.094 -0.123 0.000 1.058 40 V CA 2.032 64.259 62.300 -0.121 0.000 1.022 40 V CB -0.344 31.372 31.823 -0.178 0.000 0.640 40 V HN 0.373 nan 8.190 nan 0.000 0.445 41 L N -0.971 120.192 121.223 -0.100 0.000 2.093 41 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 41 L C 2.662 179.519 176.870 -0.022 0.000 1.085 41 L CA 1.537 56.343 54.840 -0.057 0.000 0.755 41 L CB -0.483 41.580 42.059 0.006 0.000 0.904 41 L HN 0.427 nan 8.230 nan 0.000 0.435 42 Q N -1.172 118.607 119.800 -0.034 0.000 2.119 42 Q HA -0.184 4.156 4.340 -0.001 0.000 0.201 42 Q C 2.449 178.424 176.000 -0.041 0.000 0.972 42 Q CA 1.502 57.286 55.803 -0.032 0.000 0.847 42 Q CB -0.030 28.680 28.738 -0.047 0.000 0.903 42 Q HN 0.326 nan 8.270 nan 0.000 0.433 43 S N 0.494 116.151 115.700 -0.072 0.000 2.383 43 S HA -0.155 4.315 4.470 -0.001 0.000 0.229 43 S C 1.687 176.201 174.600 -0.144 0.000 1.030 43 S CA 0.912 59.062 58.200 -0.084 0.000 1.002 43 S CB -0.054 63.098 63.200 -0.080 0.000 0.829 43 S HN 0.270 nan 8.310 nan 0.000 0.467 44 E N -0.412 119.624 120.200 -0.274 0.000 2.409 44 E HA -0.025 4.324 4.350 -0.001 0.000 0.198 44 E C 0.351 176.509 176.600 -0.736 0.000 1.024 44 E CA 0.732 56.805 56.400 -0.545 0.000 0.861 44 E CB 0.006 29.242 29.700 -0.775 0.000 0.788 44 E HN 0.657 nan 8.360 nan 0.000 0.521 45 F N -1.036 118.881 119.950 -0.055 0.000 2.798 45 F HA 0.228 4.754 4.527 -0.001 0.000 0.328 45 F C 1.754 177.547 175.800 -0.013 0.000 1.098 45 F CA -0.567 57.429 58.000 -0.006 0.000 1.172 45 F CB 0.343 39.361 39.000 0.030 0.000 1.072 45 F HN -0.209 nan 8.300 nan 0.000 0.555 46 K N 1.509 121.957 120.400 0.081 0.000 2.056 46 K HA -0.331 3.988 4.320 -0.001 0.000 0.225 46 K C 1.424 178.061 176.600 0.062 0.000 1.053 46 K CA 2.880 59.193 56.287 0.043 0.000 0.966 46 K CB -0.036 32.467 32.500 0.005 0.000 0.735 46 K HN 0.353 nan 8.250 nan 0.000 0.455 47 E N 0.089 120.326 120.200 0.062 0.000 2.208 47 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 47 E C 1.746 178.393 176.600 0.079 0.000 0.988 47 E CA 1.174 57.609 56.400 0.058 0.000 0.828 47 E CB -0.067 29.660 29.700 0.044 0.000 0.763 47 E HN 0.500 nan 8.360 nan 0.000 0.478 48 I N -0.104 120.541 120.570 0.127 0.000 3.860 48 I HA 0.226 4.395 4.170 -0.001 0.000 0.319 48 I C 1.241 177.433 176.117 0.125 0.000 1.279 48 I CA 0.271 61.649 61.300 0.131 0.000 1.220 48 I CB -0.260 37.849 38.000 0.182 0.000 1.027 48 I HN 0.238 nan 8.210 nan 0.000 0.428 49 G N 2.328 111.203 108.800 0.124 0.000 2.187 49 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.261 49 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.261 49 G C 0.214 175.187 174.900 0.122 0.000 1.000 49 G CA 0.008 45.162 45.100 0.091 0.000 0.718 49 G HN 0.402 nan 8.290 nan 0.000 0.519 50 F N 1.482 121.422 119.950 -0.017 0.000 2.466 50 F HA 0.551 5.077 4.527 -0.001 0.000 0.363 50 F C 0.566 176.331 175.800 -0.059 0.000 1.109 50 F CA -1.410 56.519 58.000 -0.119 0.000 1.161 50 F CB 0.476 39.291 39.000 -0.309 0.000 1.117 50 F HN 0.051 nan 8.300 nan 0.000 0.539 51 K N 8.772 128.941 120.400 -0.386 0.000 2.266 51 K HA 0.376 4.696 4.320 -0.001 0.000 0.274 51 K C -2.456 173.705 176.600 -0.732 0.000 1.090 51 K CA -2.058 53.961 56.287 -0.447 0.000 0.925 51 K CB 0.623 33.024 32.500 -0.165 0.000 1.225 51 K HN 0.364 nan 8.250 nan 0.000 0.458 52 P HA -0.122 nan 4.420 nan 0.000 0.265 52 P C -0.946 176.210 177.300 -0.241 0.000 1.187 52 P CA -0.013 62.658 63.100 -0.715 0.000 0.766 52 P CB 0.427 31.892 31.700 -0.390 0.000 0.820 53 N N 2.418 121.053 118.700 -0.109 0.000 2.422 53 N HA -0.014 4.725 4.740 -0.001 0.000 0.264 53 N C 1.594 177.075 175.510 -0.048 0.000 1.063 53 N CA -0.145 52.859 53.050 -0.077 0.000 0.959 53 N CB 0.414 38.858 38.487 -0.072 0.000 1.087 53 N HN 0.562 nan 8.380 nan 0.000 0.483 54 H N 2.345 121.444 119.070 0.048 0.000 2.390 54 H HA -0.099 4.456 4.556 -0.001 0.000 0.298 54 H C 0.552 175.981 175.328 0.168 0.000 1.106 54 H CA 1.630 57.745 56.048 0.112 0.000 1.297 54 H CB -0.287 29.526 29.762 0.085 0.000 1.375 54 H HN 0.429 nan 8.280 nan 0.000 0.509 55 T N 1.027 115.488 114.554 -0.155 0.000 2.985 55 T HA -0.039 4.311 4.350 -0.001 0.000 0.266 55 T C 1.773 176.513 174.700 0.067 0.000 1.076 55 T CA 0.862 62.971 62.100 0.015 0.000 1.135 55 T CB 0.142 68.958 68.868 -0.087 0.000 0.890 55 T HN 0.415 nan 8.240 nan 0.000 0.480 56 E N 0.863 121.079 120.200 0.026 0.000 2.158 56 E HA 0.017 4.366 4.350 -0.001 0.000 0.191 56 E C 2.400 179.050 176.600 0.083 0.000 0.982 56 E CA 0.426 56.863 56.400 0.061 0.000 0.823 56 E CB -0.356 29.377 29.700 0.055 0.000 0.766 56 E HN 0.294 nan 8.360 nan 0.000 0.468 57 V N 0.825 120.786 119.914 0.079 0.000 2.237 57 V HA -0.274 3.845 4.120 -0.001 0.000 0.245 57 V C 2.080 178.155 176.094 -0.031 0.000 1.046 57 V CA 1.801 64.105 62.300 0.006 0.000 1.007 57 V CB -0.667 31.135 31.823 -0.036 0.000 0.638 57 V HN 0.204 nan 8.190 nan 0.000 0.445 58 Y N -0.091 120.262 120.300 0.089 0.000 2.293 58 Y HA -0.194 4.356 4.550 -0.001 0.000 0.291 58 Y C 2.651 178.667 175.900 0.194 0.000 1.137 58 Y CA 1.917 60.111 58.100 0.157 0.000 1.202 58 Y CB -0.271 38.298 38.460 0.181 0.000 0.990 58 Y HN 0.105 nan 8.280 nan 0.000 0.537 59 R N -0.029 120.617 120.500 0.243 0.000 2.081 59 R HA -0.127 4.213 4.340 -0.001 0.000 0.235 59 R C 2.339 178.714 176.300 0.125 0.000 1.131 59 R CA 1.713 57.915 56.100 0.170 0.000 0.960 59 R CB -0.446 29.922 30.300 0.113 0.000 0.856 59 R HN 0.119 nan 8.270 nan 0.000 0.436 60 S N 0.751 116.500 115.700 0.081 0.000 2.351 60 S HA -0.181 4.289 4.470 -0.001 0.000 0.220 60 S C 1.725 176.316 174.600 -0.016 0.000 1.035 60 S CA 1.421 59.641 58.200 0.034 0.000 1.031 60 S CB -0.589 62.628 63.200 0.028 0.000 0.928 60 S HN 0.348 nan 8.310 nan 0.000 0.433 61 L N 1.458 122.635 121.223 -0.077 0.000 2.013 61 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 61 L C 1.953 178.733 176.870 -0.150 0.000 1.073 61 L CA 2.080 56.803 54.840 -0.195 0.000 0.753 61 L CB -0.786 41.055 42.059 -0.363 0.000 0.890 61 L HN 0.333 nan 8.230 nan 0.000 0.432 62 H N -0.927 118.158 119.070 0.025 0.000 2.462 62 H HA -0.029 4.527 4.556 -0.001 0.000 0.292 62 H C 2.128 177.478 175.328 0.037 0.000 1.049 62 H CA 1.293 57.376 56.048 0.059 0.000 1.334 62 H CB 0.168 29.986 29.762 0.094 0.000 1.404 62 H HN 0.512 nan 8.280 nan 0.000 0.544 63 E N 0.365 120.636 120.200 0.117 0.000 2.047 63 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 63 E C 1.878 178.483 176.600 0.010 0.000 0.987 63 E CA 0.712 57.147 56.400 0.058 0.000 0.799 63 E CB -0.004 29.719 29.700 0.038 0.000 0.752 63 E HN 0.417 nan 8.360 nan 0.000 0.449 64 L N 0.648 121.851 121.223 -0.032 0.000 2.191 64 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 64 L C 2.306 179.166 176.870 -0.016 0.000 1.103 64 L CA 0.638 55.441 54.840 -0.062 0.000 0.769 64 L CB -0.151 41.848 42.059 -0.100 0.000 0.908 64 L HN 0.179 nan 8.230 nan 0.000 0.438 65 L N -0.926 120.298 121.223 0.001 0.000 2.049 65 L HA -0.148 4.192 4.340 -0.001 0.000 0.203 65 L C 2.192 179.094 176.870 0.053 0.000 1.074 65 L CA 1.044 55.904 54.840 0.033 0.000 0.749 65 L CB -0.338 41.739 42.059 0.029 0.000 0.907 65 L HN 0.167 nan 8.230 nan 0.000 0.439 66 D N -0.104 120.337 120.400 0.069 0.000 2.097 66 D HA -0.185 4.454 4.640 -0.001 0.000 0.195 66 D C 1.724 178.052 176.300 0.046 0.000 0.989 66 D CA 1.160 55.200 54.000 0.067 0.000 0.827 66 D CB -0.241 40.606 40.800 0.078 0.000 0.966 66 D HN 0.217 nan 8.370 nan 0.000 0.456 67 D N -0.534 119.886 120.400 0.034 0.000 2.221 67 D HA -0.059 4.581 4.640 -0.001 0.000 0.204 67 D C 1.644 177.961 176.300 0.028 0.000 0.982 67 D CA 1.655 55.668 54.000 0.023 0.000 0.857 67 D CB -0.035 40.765 40.800 0.000 0.000 0.934 67 D HN 0.392 nan 8.370 nan 0.000 0.475 68 G N -0.389 108.431 108.800 0.035 0.000 2.184 68 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.206 68 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.206 68 G C 1.106 176.044 174.900 0.064 0.000 0.995 68 G CA 0.234 45.362 45.100 0.047 0.000 0.651 68 G HN 0.369 nan 8.290 nan 0.000 0.511 69 I N -0.009 120.596 120.570 0.058 0.000 2.439 69 I HA 0.155 4.325 4.170 -0.001 0.000 0.251 69 I C 1.319 177.529 176.117 0.155 0.000 1.139 69 I CA 1.126 62.489 61.300 0.105 0.000 1.438 69 I CB -0.113 37.920 38.000 0.056 0.000 1.085 69 I HN 0.127 nan 8.210 nan 0.000 0.427 70 L N 0.886 122.158 121.223 0.082 0.000 2.323 70 L HA 0.458 4.797 4.340 -0.001 0.000 0.265 70 L C -0.470 176.438 176.870 0.062 0.000 1.012 70 L CA -0.747 54.129 54.840 0.061 0.000 0.820 70 L CB 2.154 44.224 42.059 0.017 0.000 1.334 70 L HN 0.038 nan 8.230 nan 0.000 0.427 71 K N 1.131 121.559 120.400 0.047 0.000 2.480 71 K HA 0.598 4.918 4.320 -0.001 0.000 0.258 71 K C -1.649 174.920 176.600 -0.052 0.000 0.990 71 K CA -0.939 55.357 56.287 0.015 0.000 0.857 71 K CB 2.474 34.982 32.500 0.013 0.000 1.384 71 K HN 0.621 nan 8.250 nan 0.000 0.446 72 Q N 1.387 121.106 119.800 -0.135 0.000 2.348 72 Q HA 0.698 5.037 4.340 -0.001 0.000 0.271 72 Q C -0.557 175.321 176.000 -0.203 0.000 1.067 72 Q CA -1.058 54.549 55.803 -0.326 0.000 0.839 72 Q CB 1.791 30.227 28.738 -0.504 0.000 1.354 72 Q HN 0.722 nan 8.270 nan 0.000 0.447 73 I N -2.584 117.857 120.570 -0.215 0.000 3.095 73 I HA 0.562 4.731 4.170 -0.001 0.000 0.310 73 I C -1.341 174.699 176.117 -0.130 0.000 1.196 73 I CA -1.402 59.819 61.300 -0.132 0.000 0.985 73 I CB 2.510 40.458 38.000 -0.087 0.000 1.250 73 I HN 0.469 nan 8.210 nan 0.000 0.446 74 K N 2.465 122.813 120.400 -0.088 0.000 2.265 74 K HA 0.732 5.052 4.320 -0.001 0.000 0.267 74 K C -1.331 175.233 176.600 -0.060 0.000 0.994 74 K CA -0.760 55.485 56.287 -0.071 0.000 0.860 74 K CB 2.491 34.959 32.500 -0.052 0.000 1.099 74 K HN 0.434 nan 8.250 nan 0.000 0.448 75 V N 3.252 123.128 119.914 -0.063 0.000 2.823 75 V HA 0.297 4.417 4.120 -0.001 0.000 0.312 75 V C -0.910 175.148 176.094 -0.060 0.000 1.072 75 V CA -0.920 61.344 62.300 -0.061 0.000 0.937 75 V CB 2.186 33.967 31.823 -0.069 0.000 1.013 75 V HN 0.673 nan 8.190 nan 0.000 0.430 84 E N 1.864 122.051 120.200 -0.021 0.000 2.129 84 E HA 0.531 4.881 4.350 -0.001 0.000 0.283 84 E C -0.979 175.609 176.600 -0.020 0.000 1.080 84 E CA -0.212 56.175 56.400 -0.021 0.000 0.867 84 E CB 1.678 31.371 29.700 -0.013 0.000 1.056 84 E HN 0.143 nan 8.360 nan 0.000 0.404 85 V N 3.873 123.767 119.914 -0.033 0.000 2.841 85 V HA 0.271 4.391 4.120 -0.001 0.000 0.310 85 V C -0.656 175.419 176.094 -0.032 0.000 1.090 85 V CA -0.880 61.407 62.300 -0.023 0.000 0.930 85 V CB 2.427 34.220 31.823 -0.050 0.000 1.014 85 V HN 0.372 nan 8.190 nan 0.000 0.425 86 V N 6.386 126.297 119.914 -0.005 0.000 2.488 86 V HA 0.474 4.593 4.120 -0.001 0.000 0.277 86 V C -0.192 175.869 176.094 -0.056 0.000 1.046 86 V CA -0.386 61.873 62.300 -0.069 0.000 0.986 86 V CB 1.037 32.813 31.823 -0.079 0.000 0.989 86 V HN 0.631 nan 8.190 nan 0.000 0.475 87 L N 5.671 126.797 121.223 -0.162 0.000 2.385 87 L HA 0.619 4.959 4.340 -0.001 0.000 0.273 87 L C -0.946 175.767 176.870 -0.261 0.000 0.990 87 L CA -0.394 54.398 54.840 -0.081 0.000 0.821 87 L CB 1.687 43.721 42.059 -0.042 0.000 1.279 87 L HN 0.548 nan 8.230 nan 0.000 0.412 88 Y N 3.523 123.813 120.300 -0.018 0.000 2.299 88 Y HA 0.610 5.160 4.550 -0.001 0.000 0.326 88 Y C 0.357 176.164 175.900 -0.156 0.000 1.164 88 Y CA -0.034 58.008 58.100 -0.096 0.000 1.234 88 Y CB 0.994 39.376 38.460 -0.130 0.000 1.219 88 Y HN 0.516 nan 8.280 nan 0.000 0.497 89 Q N 1.701 121.458 119.800 -0.072 0.000 2.456 89 Q HA 0.390 4.730 4.340 -0.001 0.000 0.284 89 Q C -1.575 174.323 176.000 -0.171 0.000 1.061 89 Q CA -1.097 54.622 55.803 -0.140 0.000 0.799 89 Q CB 2.557 31.265 28.738 -0.050 0.000 1.445 89 Q HN 0.569 nan 8.270 nan 0.000 0.411 90 F N 1.372 121.356 119.950 0.056 0.000 2.456 90 F HA 0.152 4.678 4.527 -0.001 0.000 0.358 90 F C 1.496 177.333 175.800 0.061 0.000 1.095 90 F CA 0.290 58.339 58.000 0.080 0.000 1.216 90 F CB 0.816 39.885 39.000 0.114 0.000 1.125 90 F HN 0.453 nan 8.300 nan 0.000 0.549 91 K N 0.837 121.391 120.400 0.257 0.000 2.056 91 K HA -0.050 4.270 4.320 -0.001 0.000 0.205 91 K C 0.019 176.728 176.600 0.181 0.000 1.035 91 K CA 0.622 57.009 56.287 0.167 0.000 0.955 91 K CB 0.117 32.683 32.500 0.110 0.000 0.769 91 K HN 0.492 nan 8.250 nan 0.000 0.447 92 D N -0.190 120.323 120.400 0.189 0.000 2.454 92 D HA 0.021 4.661 4.640 -0.001 0.000 0.225 92 D C 0.028 176.428 176.300 0.166 0.000 1.081 92 D CA -0.305 53.779 54.000 0.140 0.000 0.864 92 D CB 0.616 41.468 40.800 0.086 0.000 1.040 92 D HN 0.189 nan 8.370 nan 0.000 0.517 93 Y N 3.864 124.136 120.300 -0.047 0.000 2.243 93 Y HA -0.116 4.433 4.550 -0.001 0.000 0.293 93 Y C 1.769 177.543 175.900 -0.210 0.000 1.124 93 Y CA 0.973 58.895 58.100 -0.297 0.000 1.159 93 Y CB 0.482 38.683 38.460 -0.432 0.000 1.008 93 Y HN 0.330 nan 8.280 nan 0.000 0.527 94 E N 0.786 120.879 120.200 -0.179 0.000 2.114 94 E HA -0.306 4.044 4.350 -0.001 0.000 0.199 94 E C 2.310 178.793 176.600 -0.195 0.000 1.008 94 E CA 1.266 57.530 56.400 -0.227 0.000 0.810 94 E CB -0.673 28.975 29.700 -0.086 0.000 0.739 94 E HN 0.636 nan 8.360 nan 0.000 0.456 95 A N 1.510 124.271 122.820 -0.098 0.000 1.902 95 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 95 A C 2.471 180.032 177.584 -0.038 0.000 1.181 95 A CA 2.172 54.184 52.037 -0.041 0.000 0.623 95 A CB -0.622 18.381 19.000 0.005 0.000 0.818 95 A HN 0.287 nan 8.150 nan 0.000 0.443 96 A N -0.360 122.416 122.820 -0.074 0.000 1.902 96 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 96 A C 2.115 179.635 177.584 -0.107 0.000 1.181 96 A CA 1.944 53.965 52.037 -0.026 0.000 0.623 96 A CB -0.438 18.608 19.000 0.076 0.000 0.818 96 A HN 0.544 nan 8.150 nan 0.000 0.443 97 K N -0.973 119.208 120.400 -0.365 0.000 2.009 97 K HA -0.123 4.197 4.320 -0.001 0.000 0.210 97 K C 1.791 178.302 176.600 -0.149 0.000 1.049 97 K CA 1.375 57.454 56.287 -0.348 0.000 0.929 97 K CB -0.378 31.808 32.500 -0.522 0.000 0.714 97 K HN 0.296 nan 8.250 nan 0.000 0.440 98 L N 0.221 121.379 121.223 -0.108 0.000 2.089 98 L HA -0.242 4.098 4.340 -0.001 0.000 0.213 98 L C 2.186 179.056 176.870 -0.001 0.000 1.079 98 L CA 1.701 56.514 54.840 -0.046 0.000 0.758 98 L CB -0.737 41.310 42.059 -0.021 0.000 0.891 98 L HN 0.250 nan 8.230 nan 0.000 0.433 99 Y N -0.103 120.151 120.300 -0.077 0.000 2.314 99 Y HA -0.174 4.376 4.550 -0.001 0.000 0.293 99 Y C 2.339 178.208 175.900 -0.051 0.000 1.129 99 Y CA 1.381 59.453 58.100 -0.046 0.000 1.201 99 Y CB 0.009 38.455 38.460 -0.024 0.000 0.999 99 Y HN 0.125 nan 8.280 nan 0.000 0.541 100 K N 0.515 120.926 120.400 0.019 0.000 2.002 100 K HA -0.190 4.130 4.320 -0.001 0.000 0.209 100 K C 1.970 178.491 176.600 -0.131 0.000 1.048 100 K CA 1.899 58.146 56.287 -0.067 0.000 0.930 100 K CB -0.213 32.264 32.500 -0.039 0.000 0.714 100 K HN 0.294 nan 8.250 nan 0.000 0.438 101 K N 1.353 121.688 120.400 -0.107 0.000 2.015 101 K HA -0.278 4.042 4.320 -0.001 0.000 0.216 101 K C 2.387 178.911 176.600 -0.127 0.000 1.052 101 K CA 2.031 58.256 56.287 -0.103 0.000 0.937 101 K CB -0.274 32.177 32.500 -0.082 0.000 0.719 101 K HN 0.165 nan 8.250 nan 0.000 0.446 102 Q N 0.399 120.103 119.800 -0.161 0.000 2.045 102 Q HA -0.146 4.194 4.340 -0.001 0.000 0.206 102 Q C 2.120 177.982 176.000 -0.230 0.000 0.991 102 Q CA 1.440 57.128 55.803 -0.192 0.000 0.851 102 Q CB -0.081 28.515 28.738 -0.237 0.000 0.911 102 Q HN 0.214 nan 8.270 nan 0.000 0.418 103 L N 0.635 121.657 121.223 -0.335 0.000 2.201 103 L HA -0.161 4.179 4.340 -0.001 0.000 0.212 103 L C 2.180 178.952 176.870 -0.164 0.000 1.105 103 L CA 1.339 56.013 54.840 -0.277 0.000 0.775 103 L CB -0.837 41.022 42.059 -0.334 0.000 0.913 103 L HN 0.221 nan 8.230 nan 0.000 0.440 104 K N 0.735 121.049 120.400 -0.144 0.000 1.978 104 K HA -0.152 4.168 4.320 -0.001 0.000 0.214 104 K C 1.973 178.524 176.600 -0.080 0.000 1.049 104 K CA 1.827 58.054 56.287 -0.100 0.000 0.939 104 K CB -0.688 31.759 32.500 -0.088 0.000 0.721 104 K HN 0.062 nan 8.250 nan 0.000 0.441 105 V N 1.250 121.115 119.914 -0.080 0.000 2.332 105 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 105 V C 2.432 178.487 176.094 -0.065 0.000 1.055 105 V CA 2.226 64.487 62.300 -0.065 0.000 1.038 105 V CB -0.756 31.029 31.823 -0.063 0.000 0.651 105 V HN 0.431 nan 8.190 nan 0.000 0.450 106 E N 0.644 120.795 120.200 -0.081 0.000 2.070 106 E HA -0.219 4.131 4.350 -0.001 0.000 0.197 106 E C 2.006 178.569 176.600 -0.062 0.000 1.004 106 E CA 1.751 58.105 56.400 -0.076 0.000 0.805 106 E CB -0.491 29.152 29.700 -0.095 0.000 0.744 106 E HN 0.586 nan 8.360 nan 0.000 0.451 107 L N 0.307 121.498 121.223 -0.053 0.000 2.109 107 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 107 L C 2.102 178.953 176.870 -0.032 0.000 1.086 107 L CA 1.161 55.985 54.840 -0.027 0.000 0.760 107 L CB -0.440 41.612 42.059 -0.012 0.000 0.910 107 L HN 0.094 nan 8.230 nan 0.000 0.437 108 D N 0.005 120.382 120.400 -0.038 0.000 2.116 108 D HA -0.223 4.416 4.640 -0.001 0.000 0.193 108 D C 2.204 178.483 176.300 -0.036 0.000 0.998 108 D CA 1.221 55.201 54.000 -0.033 0.000 0.836 108 D CB -0.064 40.716 40.800 -0.034 0.000 0.951 108 D HN 0.163 nan 8.370 nan 0.000 0.449 109 R N 0.026 120.498 120.500 -0.046 0.000 2.075 109 R HA -0.129 4.210 4.340 -0.001 0.000 0.230 109 R C 2.500 178.760 176.300 -0.067 0.000 1.140 109 R CA 1.846 57.915 56.100 -0.051 0.000 0.928 109 R CB -0.603 29.664 30.300 -0.056 0.000 0.834 109 R HN 0.194 nan 8.270 nan 0.000 0.429 110 C N 1.037 120.282 119.300 -0.093 0.000 2.353 110 C HA -0.234 4.226 4.460 -0.001 0.000 0.272 110 C C 2.629 177.569 174.990 -0.083 0.000 1.165 110 C CA 1.497 60.440 59.018 -0.125 0.000 1.786 110 C CB -1.051 26.615 27.740 -0.124 0.000 2.071 110 C HN 0.625 nan 8.230 nan 0.000 0.451 111 K N 1.053 121.424 120.400 -0.048 0.000 1.987 111 K HA -0.271 4.048 4.320 -0.001 0.000 0.216 111 K C 2.052 178.638 176.600 -0.023 0.000 1.051 111 K CA 2.042 58.313 56.287 -0.027 0.000 0.942 111 K CB -0.339 32.153 32.500 -0.013 0.000 0.722 111 K HN 0.424 nan 8.250 nan 0.000 0.444 112 K N 0.290 120.677 120.400 -0.022 0.000 2.127 112 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 112 K C 2.116 178.710 176.600 -0.009 0.000 1.047 112 K CA 1.573 57.853 56.287 -0.013 0.000 0.927 112 K CB -0.218 32.274 32.500 -0.014 0.000 0.716 112 K HN 0.146 nan 8.250 nan 0.000 0.450 113 L N 0.783 121.990 121.223 -0.026 0.000 2.023 113 L HA -0.135 4.204 4.340 -0.001 0.000 0.205 113 L C 1.830 178.700 176.870 0.001 0.000 1.073 113 L CA 1.463 56.292 54.840 -0.019 0.000 0.745 113 L CB -0.326 41.693 42.059 -0.067 0.000 0.900 113 L HN 0.086 nan 8.230 nan 0.000 0.435 114 I N -0.047 120.513 120.570 -0.017 0.000 2.127 114 I HA -0.305 3.865 4.170 -0.001 0.000 0.241 114 I C 2.506 178.645 176.117 0.037 0.000 1.075 114 I CA 1.382 62.689 61.300 0.012 0.000 1.334 114 I CB -1.468 36.526 38.000 -0.010 0.000 1.040 114 I HN 0.408 nan 8.210 nan 0.000 0.405 115 E N 0.682 120.895 120.200 0.023 0.000 2.065 115 E HA -0.316 4.034 4.350 -0.001 0.000 0.201 115 E C 2.188 178.817 176.600 0.049 0.000 1.016 115 E CA 2.056 58.474 56.400 0.031 0.000 0.818 115 E CB -0.194 29.517 29.700 0.018 0.000 0.749 115 E HN 0.426 nan 8.360 nan 0.000 0.453 116 K N 0.728 121.152 120.400 0.040 0.000 2.020 116 K HA -0.213 4.106 4.320 -0.001 0.000 0.212 116 K C 2.075 178.712 176.600 0.062 0.000 1.050 116 K CA 1.650 57.963 56.287 0.043 0.000 0.929 116 K CB -0.233 32.286 32.500 0.032 0.000 0.714 116 K HN 0.115 nan 8.250 nan 0.000 0.443 117 A N 0.846 123.713 122.820 0.077 0.000 1.933 117 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 117 A C 2.155 179.854 177.584 0.193 0.000 1.175 117 A CA 1.446 53.545 52.037 0.104 0.000 0.628 117 A CB -0.573 18.497 19.000 0.117 0.000 0.814 117 A HN 0.366 nan 8.150 nan 0.000 0.444 118 L N -0.425 120.925 121.223 0.212 0.000 2.056 118 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 118 L C 2.877 179.921 176.870 0.290 0.000 1.078 118 L CA 1.429 56.457 54.840 0.314 0.000 0.749 118 L CB -0.376 41.758 42.059 0.125 0.000 0.901 118 L HN 0.346 nan 8.230 nan 0.000 0.433 119 S N -0.360 115.430 115.700 0.149 0.000 2.356 119 S HA -0.186 4.283 4.470 -0.001 0.000 0.223 119 S C 1.442 176.096 174.600 0.089 0.000 1.032 119 S CA 1.425 59.690 58.200 0.108 0.000 1.005 119 S CB -0.325 62.911 63.200 0.061 0.000 0.867 119 S HN 0.424 nan 8.310 nan 0.000 0.449 120 D N 1.031 121.462 120.400 0.052 0.000 2.348 120 D HA 0.056 4.696 4.640 -0.001 0.000 0.216 120 D C 0.869 177.106 176.300 -0.105 0.000 0.970 120 D CA 0.702 54.694 54.000 -0.014 0.000 0.889 120 D CB -0.239 40.550 40.800 -0.017 0.000 0.912 120 D HN 0.411 nan 8.370 nan 0.000 0.524 121 N N -1.556 117.016 118.700 -0.214 0.000 2.168 121 N HA 0.129 4.869 4.740 -0.001 0.000 0.216 121 N C -0.535 174.457 175.510 -0.864 0.000 1.259 121 N CA -0.002 52.676 53.050 -0.621 0.000 0.902 121 N CB 0.875 38.819 38.487 -0.905 0.000 1.079 121 N HN -0.028 nan 8.380 nan 0.000 0.507 122 F N 0.000 119.953 119.950 0.005 0.000 2.286 122 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 122 F CA 0.000 58.003 58.000 0.004 0.000 1.383 122 F CB 0.000 39.003 39.000 0.005 0.000 1.145 122 F HN 0.000 nan 8.300 nan 0.000 0.574