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 3bjw_1_C DATA FIRST_RESID 1 DATA SEQUENCE SVVELGKMII QETGXKSPFP SYTSYGCFcG GGERGPPLDA TDRCcLAHSC DATA SEQUENCE CYDTLPXXDX cXXXXXSPKT DRYKYKRENG EIICENSTSX cKKRICECDK DATA SEQUENCE AVAVCLRKNL NTYNKKYTYY PNXFWCKGDI EKC 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.050 0.000 1.055 1 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 1 S CB 0.000 63.296 63.200 0.160 0.000 0.593 2 V N 2.687 122.659 119.914 0.096 0.000 2.568 2 V HA -0.074 4.048 4.120 0.003 0.000 0.253 2 V C 2.266 178.407 176.094 0.080 0.000 1.072 2 V CA 2.347 64.726 62.300 0.131 0.000 1.084 2 V CB -0.326 31.572 31.823 0.124 0.000 0.676 2 V HN 0.541 nan 8.190 nan 0.000 0.469 3 V N -0.353 119.577 119.914 0.028 0.000 2.307 3 V HA -0.192 3.929 4.120 0.003 0.000 0.245 3 V C 2.409 178.505 176.094 0.005 0.000 1.045 3 V CA 2.088 64.394 62.300 0.010 0.000 1.024 3 V CB -0.613 31.196 31.823 -0.023 0.000 0.651 3 V HN 0.547 nan 8.190 nan 0.000 0.449 4 E N 0.133 120.292 120.200 -0.069 0.000 2.106 4 E HA -0.164 4.187 4.350 0.003 0.000 0.192 4 E C 1.885 178.556 176.600 0.119 0.000 0.984 4 E CA 0.796 57.178 56.400 -0.031 0.000 0.806 4 E CB -0.477 28.931 29.700 -0.487 0.000 0.750 4 E HN 0.446 nan 8.360 nan 0.000 0.458 5 L N 0.253 121.545 121.223 0.116 0.000 2.083 5 L HA 0.006 4.348 4.340 0.003 0.000 0.209 5 L C 2.013 178.923 176.870 0.067 0.000 1.083 5 L CA 2.210 57.119 54.840 0.114 0.000 0.752 5 L CB -0.937 41.205 42.059 0.138 0.000 0.899 5 L HN 0.167 nan 8.230 nan 0.000 0.433 6 G N -0.692 108.157 108.800 0.082 0.000 2.422 6 G HA2 -0.238 3.724 3.960 0.003 0.000 0.218 6 G HA3 -0.238 3.724 3.960 0.003 0.000 0.218 6 G C 1.651 176.605 174.900 0.091 0.000 1.146 6 G CA 0.820 45.971 45.100 0.085 0.000 0.769 6 G HN 0.435 nan 8.290 nan 0.000 0.547 7 K N -0.296 120.172 120.400 0.114 0.000 2.001 7 K HA 0.079 4.400 4.320 0.003 0.000 0.208 7 K C 2.666 179.353 176.600 0.145 0.000 1.048 7 K CA 1.100 57.474 56.287 0.145 0.000 0.932 7 K CB -0.302 32.326 32.500 0.214 0.000 0.715 7 K HN 0.237 nan 8.250 nan 0.000 0.437 8 M N 0.818 120.495 119.600 0.127 0.000 2.089 8 M HA -0.250 4.232 4.480 0.003 0.000 0.257 8 M C 2.274 178.575 176.300 0.002 0.000 1.071 8 M CA 1.758 57.064 55.300 0.009 0.000 1.096 8 M CB -0.556 31.975 32.600 -0.115 0.000 1.330 8 M HN 0.162 nan 8.290 nan 0.000 0.403 9 I N -0.007 120.563 120.570 0.001 0.000 2.142 9 I HA -0.316 3.855 4.170 0.003 0.000 0.240 9 I C 2.326 178.475 176.117 0.054 0.000 1.078 9 I CA 1.450 62.749 61.300 -0.002 0.000 1.343 9 I CB -0.383 37.618 38.000 0.001 0.000 1.046 9 I HN 0.261 nan 8.210 nan 0.000 0.405 10 I N 0.419 121.033 120.570 0.073 0.000 2.151 10 I HA -0.374 3.797 4.170 0.003 0.000 0.243 10 I C 2.618 178.767 176.117 0.054 0.000 1.080 10 I CA 1.748 63.090 61.300 0.070 0.000 1.339 10 I CB -0.338 37.705 38.000 0.072 0.000 1.039 10 I HN 0.334 nan 8.210 nan 0.000 0.409 11 Q N -0.216 119.620 119.800 0.061 0.000 2.167 11 Q HA -0.169 4.173 4.340 0.003 0.000 0.202 11 Q C 2.097 178.117 176.000 0.034 0.000 0.970 11 Q CA 1.017 56.854 55.803 0.056 0.000 0.855 11 Q CB 0.097 28.890 28.738 0.091 0.000 0.911 11 Q HN 0.440 nan 8.270 nan 0.000 0.438 12 E N -0.302 119.909 120.200 0.019 0.000 2.045 12 E HA -0.075 4.277 4.350 0.003 0.000 0.190 12 E C 2.245 178.847 176.600 0.002 0.000 0.968 12 E CA 1.785 58.184 56.400 -0.001 0.000 0.813 12 E CB -0.368 29.314 29.700 -0.031 0.000 0.780 12 E HN 0.420 nan 8.360 nan 0.000 0.455 13 T N -1.531 113.032 114.554 0.016 0.000 3.023 13 T HA 0.226 4.577 4.350 0.003 0.000 0.266 13 T C 1.126 175.836 174.700 0.017 0.000 1.093 13 T CA 0.850 62.972 62.100 0.037 0.000 1.129 13 T CB -0.036 68.916 68.868 0.140 0.000 0.899 13 T HN 0.344 nan 8.240 nan 0.000 0.491 17 S N 0.461 116.178 115.700 0.027 0.000 2.442 17 S HA 0.339 4.811 4.470 0.003 0.000 0.297 17 S C -1.812 172.867 174.600 0.131 0.000 1.131 17 S CA -1.275 56.975 58.200 0.083 0.000 1.092 17 S CB 1.269 64.509 63.200 0.067 0.000 0.998 17 S HN 0.351 nan 8.310 nan 0.000 0.478 18 P HA -0.210 nan 4.420 nan 0.000 0.219 18 P C 0.296 177.750 177.300 0.256 0.000 1.161 18 P CA 1.411 64.681 63.100 0.285 0.000 0.909 18 P CB -0.085 31.754 31.700 0.232 0.000 0.793 19 F N 1.788 121.807 119.950 0.115 0.000 2.410 19 F HA 0.383 4.912 4.527 0.003 0.000 0.349 19 F C -1.819 174.022 175.800 0.067 0.000 1.117 19 F CA -2.844 55.212 58.000 0.093 0.000 1.104 19 F CB 1.288 40.332 39.000 0.074 0.000 1.122 19 F HN -0.140 nan 8.300 nan 0.000 0.483 20 P HA 0.093 nan 4.420 nan 0.000 0.275 20 P C 0.707 177.872 177.300 -0.225 0.000 1.310 20 P CA 0.310 62.908 63.100 -0.836 0.000 0.904 20 P CB 0.572 31.625 31.700 -1.077 0.000 1.381 21 S N -0.390 115.209 115.700 -0.167 0.000 2.383 21 S HA -0.116 4.355 4.470 0.003 0.000 0.229 21 S C 1.066 175.565 174.600 -0.168 0.000 1.030 21 S CA 1.345 59.440 58.200 -0.176 0.000 1.002 21 S CB -0.697 62.267 63.200 -0.395 0.000 0.829 21 S HN 0.374 nan 8.310 nan 0.000 0.467 22 Y N -0.218 120.201 120.300 0.198 0.000 2.499 22 Y HA 0.115 4.666 4.550 0.002 0.000 0.253 22 Y C 2.280 178.312 175.900 0.220 0.000 1.105 22 Y CA 0.154 58.384 58.100 0.217 0.000 1.240 22 Y CB 0.066 38.598 38.460 0.120 0.000 1.289 22 Y HN 0.248 nan 8.280 nan 0.000 0.534 23 T N -2.313 112.448 114.554 0.345 0.000 3.072 23 T HA -0.088 4.263 4.350 0.003 0.000 0.266 23 T C 1.249 176.115 174.700 0.277 0.000 1.127 23 T CA 1.141 63.427 62.100 0.309 0.000 1.107 23 T CB -0.246 68.836 68.868 0.357 0.000 0.910 23 T HN 0.256 nan 8.240 nan 0.000 0.513 24 S N -1.154 114.717 115.700 0.284 0.000 3.031 24 S HA 0.276 4.747 4.470 0.003 0.000 0.253 24 S C -0.398 174.391 174.600 0.315 0.000 0.996 24 S CA -0.980 57.368 58.200 0.246 0.000 1.098 24 S CB -0.761 62.532 63.200 0.154 0.000 1.042 24 S HN 0.473 nan 8.310 nan 0.000 0.593 25 Y N 3.356 123.802 120.300 0.243 0.000 2.480 25 Y HA 0.457 5.008 4.550 0.002 0.000 0.341 25 Y C 1.218 177.250 175.900 0.219 0.000 1.031 25 Y CA 1.345 59.583 58.100 0.230 0.000 1.295 25 Y CB -0.074 38.532 38.460 0.242 0.000 1.162 25 Y HN 0.692 nan 8.280 nan 0.000 0.523 26 G N 3.311 112.139 108.800 0.046 0.000 2.601 26 G HA2 -0.332 3.630 3.960 0.003 0.000 0.261 26 G HA3 -0.332 3.630 3.960 0.003 0.000 0.261 26 G C 0.699 175.410 174.900 -0.314 0.000 1.289 26 G CA -0.142 44.819 45.100 -0.232 0.000 0.920 26 G HN 0.828 nan 8.290 nan 0.000 0.571 27 C N -0.720 118.352 119.300 -0.381 0.000 2.594 27 C HA 0.447 4.908 4.460 0.003 0.000 0.265 27 C C 1.959 176.556 174.990 -0.654 0.000 1.351 27 C CA 1.297 59.986 59.018 -0.549 0.000 1.744 27 C CB -1.415 25.891 27.740 -0.723 0.000 1.890 27 C HN 0.446 nan 8.230 nan 0.000 0.551 28 F N -1.693 118.276 119.950 0.031 0.000 2.856 28 F HA 0.238 4.766 4.527 0.002 0.000 0.338 28 F C 1.234 177.092 175.800 0.097 0.000 1.005 28 F CA -0.520 57.513 58.000 0.055 0.000 1.155 28 F CB -0.573 38.439 39.000 0.020 0.000 1.010 28 F HN -0.077 nan 8.300 nan 0.000 0.587 29 c N 2.019 120.806 118.600 0.312 0.000 2.651 29 c HA 0.447 5.019 4.570 0.003 0.000 0.410 29 c C 1.726 175.966 174.090 0.249 0.000 1.372 29 c CA 0.676 57.167 56.329 0.270 0.000 1.707 29 c CB -0.565 42.162 42.510 0.362 0.000 2.501 29 c HN 0.948 nan 8.230 nan 0.000 0.598 30 G N 2.536 111.457 108.800 0.202 0.000 2.179 30 G HA2 0.230 4.191 3.960 0.003 0.000 0.260 30 G HA3 0.230 4.191 3.960 0.003 0.000 0.260 30 G C 0.468 175.466 174.900 0.165 0.000 0.977 30 G CA 0.136 45.350 45.100 0.190 0.000 0.641 30 G HN 2.292 nan 8.290 nan 0.000 0.533 31 G N -2.169 106.730 108.800 0.165 0.000 2.326 31 G HA2 0.656 4.617 3.960 0.003 0.000 0.413 31 G HA3 0.656 4.617 3.960 0.003 0.000 0.413 31 G C 0.467 175.422 174.900 0.092 0.000 1.444 31 G CA 1.234 46.415 45.100 0.135 0.000 1.002 31 G HN 2.577 nan 8.290 nan 0.000 0.649 32 G N -0.800 108.035 108.800 0.058 0.000 2.453 32 G HA2 0.469 4.430 3.960 0.003 0.000 0.665 32 G HA3 0.469 4.430 3.960 0.003 0.000 0.665 32 G C -0.123 174.745 174.900 -0.053 0.000 1.411 32 G CA 0.583 45.637 45.100 -0.076 0.000 0.889 32 G HN 0.946 nan 8.290 nan 0.000 0.651 33 E N -0.215 119.932 120.200 -0.089 0.000 2.441 33 E HA 0.085 4.437 4.350 0.003 0.000 0.212 33 E C 0.970 177.613 176.600 0.072 0.000 0.840 33 E CA -0.086 56.374 56.400 0.101 0.000 1.143 33 E CB 0.950 30.706 29.700 0.094 0.000 1.153 33 E HN 0.474 nan 8.360 nan 0.000 0.539 34 R N 0.994 121.406 120.500 -0.146 0.000 2.349 34 R HA 0.411 4.753 4.340 0.003 0.000 0.299 34 R C 0.301 176.451 176.300 -0.250 0.000 1.027 34 R CA -0.183 55.858 56.100 -0.098 0.000 0.958 34 R CB 1.539 31.800 30.300 -0.066 0.000 1.047 34 R HN 0.004 nan 8.270 nan 0.000 0.468 35 G N 2.861 111.665 108.800 0.006 0.000 2.940 35 G HA2 0.433 4.394 3.960 0.003 0.000 0.164 35 G HA3 0.433 4.394 3.960 0.003 0.000 0.164 35 G C -2.402 172.466 174.900 -0.053 0.000 1.326 35 G CA -0.801 44.319 45.100 0.033 0.000 1.020 35 G HN 0.385 nan 8.290 nan 0.000 0.586 36 P HA 0.285 nan 4.420 nan 0.000 0.276 36 P C -2.618 174.693 177.300 0.018 0.000 1.244 36 P CA -1.171 61.935 63.100 0.010 0.000 0.801 36 P CB 0.988 32.652 31.700 -0.059 0.000 1.006 37 P HA 0.066 nan 4.420 nan 0.000 0.268 37 P C 1.047 178.290 177.300 -0.096 0.000 1.208 37 P CA 0.118 63.307 63.100 0.149 0.000 0.777 37 P CB 0.885 32.642 31.700 0.094 0.000 0.875 38 L N 0.271 121.382 121.223 -0.188 0.000 2.131 38 L HA 0.010 4.352 4.340 0.003 0.000 0.206 38 L C 1.103 177.860 176.870 -0.188 0.000 1.087 38 L CA 1.361 55.963 54.840 -0.397 0.000 0.767 38 L CB -0.639 40.936 42.059 -0.806 0.000 0.917 38 L HN 0.510 nan 8.230 nan 0.000 0.441 39 D N -2.901 117.497 120.400 -0.003 0.000 2.946 39 D HA 0.215 4.857 4.640 0.003 0.000 0.337 39 D C 0.569 176.920 176.300 0.084 0.000 1.332 39 D CA 0.051 54.103 54.000 0.087 0.000 0.935 39 D CB 0.851 41.794 40.800 0.238 0.000 1.440 39 D HN -0.165 nan 8.370 nan 0.000 0.540 40 A N -0.061 122.807 122.820 0.081 0.000 1.892 40 A HA -0.149 4.173 4.320 0.003 0.000 0.218 40 A C 2.018 179.622 177.584 0.034 0.000 1.188 40 A CA 3.060 55.123 52.037 0.042 0.000 0.631 40 A CB -1.551 17.473 19.000 0.040 0.000 0.822 40 A HN 0.620 nan 8.150 nan 0.000 0.447 41 T N -0.279 114.310 114.554 0.058 0.000 2.652 41 T HA -0.187 4.165 4.350 0.003 0.000 0.267 41 T C 1.752 176.457 174.700 0.007 0.000 1.039 41 T CA 1.766 63.846 62.100 -0.033 0.000 1.153 41 T CB -0.508 68.218 68.868 -0.236 0.000 0.863 41 T HN 0.570 nan 8.240 nan 0.000 0.428 42 D N 0.732 121.235 120.400 0.172 0.000 2.116 42 D HA -0.097 4.544 4.640 0.003 0.000 0.193 42 D C 2.373 178.725 176.300 0.087 0.000 0.998 42 D CA 1.159 55.294 54.000 0.226 0.000 0.836 42 D CB -0.143 40.798 40.800 0.236 0.000 0.951 42 D HN 0.272 nan 8.370 nan 0.000 0.449 43 R N -0.507 119.998 120.500 0.008 0.000 2.159 43 R HA -0.098 4.243 4.340 0.003 0.000 0.237 43 R C 2.596 178.834 176.300 -0.102 0.000 1.131 43 R CA 1.001 57.047 56.100 -0.091 0.000 0.982 43 R CB -0.545 29.711 30.300 -0.073 0.000 0.868 43 R HN 0.322 nan 8.270 nan 0.000 0.453 44 C N -0.366 118.892 119.300 -0.070 0.000 2.429 44 C HA -0.142 4.319 4.460 0.003 0.000 0.277 44 C C 2.875 177.817 174.990 -0.081 0.000 1.262 44 C CA 0.360 59.325 59.018 -0.088 0.000 1.733 44 C CB -0.755 26.913 27.740 -0.120 0.000 2.010 44 C HN 0.619 nan 8.230 nan 0.000 0.483 45 c N -0.181 118.386 118.600 -0.055 0.000 2.450 45 c HA -0.035 4.536 4.570 0.003 0.000 0.279 45 c C 2.512 176.584 174.090 -0.029 0.000 1.335 45 c CA 0.572 56.904 56.329 0.005 0.000 1.749 45 c CB -1.521 41.046 42.510 0.096 0.000 1.963 45 c HN 0.648 nan 8.230 nan 0.000 0.501 46 L N 2.391 123.491 121.223 -0.205 0.000 2.027 46 L HA 0.011 4.352 4.340 0.003 0.000 0.206 46 L C 2.569 179.276 176.870 -0.271 0.000 1.074 46 L CA 2.427 56.967 54.840 -0.500 0.000 0.745 46 L CB -1.159 40.352 42.059 -0.914 0.000 0.898 46 L HN 0.236 nan 8.230 nan 0.000 0.433 47 A N -1.318 121.390 122.820 -0.187 0.000 1.902 47 A HA -0.308 4.013 4.320 0.003 0.000 0.217 47 A C 2.301 179.836 177.584 -0.082 0.000 1.181 47 A CA 1.829 53.794 52.037 -0.120 0.000 0.623 47 A CB -1.101 17.846 19.000 -0.088 0.000 0.818 47 A HN 0.748 nan 8.150 nan 0.000 0.443 48 H N 0.029 118.993 119.070 -0.176 0.000 2.319 48 H HA -0.109 4.449 4.556 0.002 0.000 0.299 48 H C 2.428 177.585 175.328 -0.285 0.000 1.092 48 H CA 2.071 57.981 56.048 -0.230 0.000 1.302 48 H CB -0.394 29.207 29.762 -0.267 0.000 1.373 48 H HN 0.400 nan 8.280 nan 0.000 0.497 49 S N -1.116 114.421 115.700 -0.271 0.000 2.383 49 S HA -0.191 4.281 4.470 0.003 0.000 0.229 49 S C 2.403 176.917 174.600 -0.143 0.000 1.030 49 S CA 1.443 59.500 58.200 -0.238 0.000 1.002 49 S CB -0.895 62.272 63.200 -0.055 0.000 0.829 49 S HN 0.654 nan 8.310 nan 0.000 0.467 50 C N 0.198 119.423 119.300 -0.124 0.000 2.457 50 C HA 0.037 4.499 4.460 0.003 0.000 0.278 50 C C 2.979 177.942 174.990 -0.045 0.000 1.309 50 C CA 0.307 59.282 59.018 -0.073 0.000 1.735 50 C CB -1.750 25.939 27.740 -0.085 0.000 1.992 50 C HN 0.835 nan 8.230 nan 0.000 0.493 51 C N -0.079 119.181 119.300 -0.067 0.000 2.429 51 C HA -0.133 4.328 4.460 0.003 0.000 0.277 51 C C 2.594 177.632 174.990 0.080 0.000 1.262 51 C CA 0.994 60.006 59.018 -0.009 0.000 1.733 51 C CB -1.464 26.269 27.740 -0.012 0.000 2.010 51 C HN 0.655 nan 8.230 nan 0.000 0.483 52 Y N 1.106 121.295 120.300 -0.184 0.000 2.333 52 Y HA -0.073 4.479 4.550 0.003 0.000 0.290 52 Y C 2.245 178.096 175.900 -0.082 0.000 1.144 52 Y CA 1.516 59.527 58.100 -0.149 0.000 1.228 52 Y CB -0.833 37.513 38.460 -0.191 0.000 0.985 52 Y HN 0.414 nan 8.280 nan 0.000 0.542 53 D N -1.103 119.351 120.400 0.089 0.000 2.348 53 D HA -0.081 4.561 4.640 0.003 0.000 0.216 53 D C 1.763 178.074 176.300 0.018 0.000 0.970 53 D CA 1.387 55.413 54.000 0.042 0.000 0.889 53 D CB -0.298 40.517 40.800 0.024 0.000 0.912 53 D HN 0.418 nan 8.370 nan 0.000 0.524 54 T N -1.992 112.571 114.554 0.016 0.000 3.163 54 T HA 0.205 4.557 4.350 0.003 0.000 0.252 54 T C 0.884 175.577 174.700 -0.012 0.000 1.056 54 T CA -0.233 61.867 62.100 -0.000 0.000 0.947 54 T CB -0.340 68.526 68.868 -0.003 0.000 1.016 54 T HN 0.025 nan 8.240 nan 0.000 0.554 55 L N 1.558 122.769 121.223 -0.020 0.000 3.059 55 L HA 0.425 4.766 4.340 0.003 0.000 0.298 55 L C -2.501 174.340 176.870 -0.049 0.000 1.304 55 L CA -2.053 52.757 54.840 -0.049 0.000 0.855 55 L CB 0.451 42.451 42.059 -0.099 0.000 1.266 55 L HN 0.045 nan 8.230 nan 0.000 0.572 68 P HA -0.163 nan 4.420 nan 0.000 0.216 68 P C 1.060 178.265 177.300 -0.158 0.000 1.150 68 P CA 1.242 64.074 63.100 -0.446 0.000 0.837 68 P CB 0.201 31.023 31.700 -1.464 0.000 0.786 69 K N -0.397 119.975 120.400 -0.047 0.000 2.097 69 K HA -0.077 4.244 4.320 0.003 0.000 0.206 69 K C 2.196 178.835 176.600 0.065 0.000 1.049 69 K CA 2.148 58.492 56.287 0.095 0.000 0.933 69 K CB -0.468 32.099 32.500 0.112 0.000 0.717 69 K HN 0.350 nan 8.250 nan 0.000 0.442 70 T N -2.366 112.205 114.554 0.029 0.000 3.000 70 T HA -0.004 4.347 4.350 0.003 0.000 0.248 70 T C 0.593 175.307 174.700 0.022 0.000 1.034 70 T CA -0.303 61.812 62.100 0.025 0.000 1.060 70 T CB 0.008 68.886 68.868 0.018 0.000 0.983 70 T HN -0.116 nan 8.240 nan 0.000 0.482 71 D N 3.332 123.749 120.400 0.027 0.000 2.389 71 D HA 0.053 4.694 4.640 0.003 0.000 0.263 71 D C -0.014 176.332 176.300 0.078 0.000 1.255 71 D CA -0.159 53.869 54.000 0.047 0.000 0.914 71 D CB 0.479 41.306 40.800 0.046 0.000 1.116 71 D HN 0.174 nan 8.370 nan 0.000 0.502 72 R N 3.661 124.182 120.500 0.035 0.000 2.442 72 R HA 0.236 4.578 4.340 0.003 0.000 0.291 72 R C -0.151 176.185 176.300 0.061 0.000 1.069 72 R CA -0.288 55.800 56.100 -0.020 0.000 1.022 72 R CB -0.285 29.995 30.300 -0.034 0.000 0.976 72 R HN 0.482 nan 8.270 nan 0.000 0.443 73 Y N -1.636 118.697 120.300 0.055 0.000 2.609 73 Y HA 0.636 5.188 4.550 0.002 0.000 0.342 73 Y C -0.731 175.220 175.900 0.086 0.000 1.058 73 Y CA -1.446 56.693 58.100 0.064 0.000 1.055 73 Y CB 1.559 40.062 38.460 0.073 0.000 1.292 73 Y HN 0.308 nan 8.280 nan 0.000 0.476 74 K N 1.294 121.906 120.400 0.353 0.000 2.221 74 K HA 0.578 4.900 4.320 0.003 0.000 0.243 74 K C -1.729 175.108 176.600 0.395 0.000 0.968 74 K CA -0.963 55.459 56.287 0.224 0.000 0.846 74 K CB 2.285 34.836 32.500 0.084 0.000 1.141 74 K HN 0.863 nan 8.250 nan 0.000 0.434 75 Y N -1.759 118.642 120.300 0.169 0.000 2.638 75 Y HA 0.587 5.138 4.550 0.003 0.000 0.335 75 Y C -1.323 174.625 175.900 0.079 0.000 1.155 75 Y CA -1.323 56.858 58.100 0.136 0.000 1.046 75 Y CB 1.185 39.757 38.460 0.186 0.000 1.303 75 Y HN 0.212 nan 8.280 nan 0.000 0.460 76 K N 1.118 121.694 120.400 0.293 0.000 2.409 76 K HA 0.584 4.906 4.320 0.003 0.000 0.252 76 K C -1.307 175.430 176.600 0.230 0.000 1.036 76 K CA -1.137 55.244 56.287 0.157 0.000 0.871 76 K CB 2.273 34.824 32.500 0.086 0.000 1.374 76 K HN 0.874 nan 8.250 nan 0.000 0.459 77 R N 1.499 122.082 120.500 0.138 0.000 2.435 77 R HA 0.325 4.667 4.340 0.003 0.000 0.308 77 R C -0.769 175.573 176.300 0.070 0.000 0.975 77 R CA -0.438 55.735 56.100 0.121 0.000 0.867 77 R CB 1.569 31.941 30.300 0.121 0.000 1.171 77 R HN 0.528 nan 8.270 nan 0.000 0.470 78 E N 2.372 122.606 120.200 0.058 0.000 2.191 78 E HA 0.210 4.561 4.350 0.003 0.000 0.263 78 E C -0.464 176.153 176.600 0.029 0.000 0.881 78 E CA -0.809 55.614 56.400 0.038 0.000 0.757 78 E CB 1.338 31.059 29.700 0.034 0.000 1.147 78 E HN 0.444 nan 8.360 nan 0.000 0.414 79 N N 2.369 121.083 118.700 0.024 0.000 2.747 79 N HA -0.240 4.502 4.740 0.003 0.000 0.249 79 N C 0.733 176.254 175.510 0.018 0.000 1.107 79 N CA 1.224 54.285 53.050 0.018 0.000 0.707 79 N CB -1.206 37.289 38.487 0.014 0.000 1.054 79 N HN 1.036 nan 8.380 nan 0.000 0.555 80 G N -0.452 108.363 108.800 0.025 0.000 2.234 80 G HA2 -0.360 3.602 3.960 0.003 0.000 0.260 80 G HA3 -0.360 3.602 3.960 0.003 0.000 0.260 80 G C -0.146 174.769 174.900 0.026 0.000 0.987 80 G CA 0.786 45.901 45.100 0.026 0.000 0.625 80 G HN 0.625 nan 8.290 nan 0.000 0.532 81 E N 0.107 120.322 120.200 0.025 0.000 2.277 81 E HA 0.560 4.911 4.350 0.003 0.000 0.274 81 E C 0.304 176.924 176.600 0.034 0.000 1.022 81 E CA -0.943 55.468 56.400 0.018 0.000 0.853 81 E CB 0.580 30.285 29.700 0.009 0.000 1.086 81 E HN 0.301 nan 8.360 nan 0.000 0.397 82 I N 4.892 125.468 120.570 0.009 0.000 2.436 82 I HA 0.047 4.219 4.170 0.003 0.000 0.289 82 I C -0.261 175.868 176.117 0.019 0.000 1.083 82 I CA -0.174 61.130 61.300 0.006 0.000 1.372 82 I CB 0.353 38.264 38.000 -0.148 0.000 1.408 82 I HN 0.313 nan 8.210 nan 0.000 0.516 83 I N 6.567 127.192 120.570 0.091 0.000 2.354 83 I HA 0.209 4.381 4.170 0.003 0.000 0.286 83 I C 0.193 176.373 176.117 0.105 0.000 1.007 83 I CA -0.601 60.741 61.300 0.071 0.000 1.167 83 I CB 0.804 38.844 38.000 0.068 0.000 1.320 83 I HN 0.524 nan 8.210 nan 0.000 0.458 84 C N 5.811 125.137 119.300 0.044 0.000 2.676 84 C HA 0.161 4.623 4.460 0.003 0.000 0.416 84 C C 1.410 176.431 174.990 0.051 0.000 1.299 84 C CA -0.430 58.609 59.018 0.035 0.000 2.048 84 C CB -0.289 27.408 27.740 -0.072 0.000 2.713 84 C HN 0.884 nan 8.230 nan 0.000 0.624 85 E N 2.124 122.372 120.200 0.080 0.000 2.816 85 E HA 0.128 4.480 4.350 0.003 0.000 0.260 85 E C -0.204 176.412 176.600 0.028 0.000 1.414 85 E CA -0.156 56.286 56.400 0.069 0.000 1.074 85 E CB 0.306 30.069 29.700 0.104 0.000 1.123 85 E HN 0.660 nan 8.360 nan 0.000 0.664 86 N N -1.775 116.942 118.700 0.028 0.000 2.039 86 N HA 0.005 4.747 4.740 0.003 0.000 0.228 86 N C 0.510 176.030 175.510 0.016 0.000 1.369 86 N CA 0.559 53.616 53.050 0.013 0.000 0.806 86 N CB 0.926 39.419 38.487 0.009 0.000 1.190 86 N HN 0.490 nan 8.380 nan 0.000 0.506 87 S N -0.516 115.200 115.700 0.028 0.000 2.407 87 S HA -0.142 4.330 4.470 0.003 0.000 0.235 87 S C 0.960 175.571 174.600 0.018 0.000 1.036 87 S CA 1.493 59.709 58.200 0.025 0.000 1.013 87 S CB -0.490 62.731 63.200 0.034 0.000 0.820 87 S HN 0.361 nan 8.310 nan 0.000 0.476 88 T N -1.008 113.556 114.554 0.017 0.000 2.889 88 T HA 0.602 4.954 4.350 0.003 0.000 0.315 88 T C -0.213 174.485 174.700 -0.003 0.000 1.291 88 T CA -0.283 61.822 62.100 0.008 0.000 1.028 88 T CB 1.519 70.394 68.868 0.013 0.000 1.235 88 T HN 0.482 nan 8.240 nan 0.000 0.491 92 K N 1.689 122.081 120.400 -0.013 0.000 2.059 92 K HA -0.285 4.037 4.320 0.003 0.000 0.212 92 K C 1.753 178.270 176.600 -0.138 0.000 1.050 92 K CA 2.337 58.622 56.287 -0.004 0.000 0.927 92 K CB -0.191 32.356 32.500 0.079 0.000 0.714 92 K HN 0.407 nan 8.250 nan 0.000 0.447 93 K N 1.644 121.989 120.400 -0.091 0.000 2.002 93 K HA -0.141 4.181 4.320 0.003 0.000 0.209 93 K C 1.952 178.465 176.600 -0.145 0.000 1.048 93 K CA 1.648 57.868 56.287 -0.112 0.000 0.930 93 K CB -0.172 32.293 32.500 -0.057 0.000 0.714 93 K HN 0.039 nan 8.250 nan 0.000 0.438 94 R N -0.285 120.152 120.500 -0.105 0.000 2.081 94 R HA -0.052 4.289 4.340 0.003 0.000 0.235 94 R C 2.349 178.583 176.300 -0.110 0.000 1.131 94 R CA 1.579 57.625 56.100 -0.090 0.000 0.960 94 R CB -0.530 29.732 30.300 -0.063 0.000 0.856 94 R HN 0.166 nan 8.270 nan 0.000 0.436 95 I N 0.209 120.689 120.570 -0.149 0.000 2.179 95 I HA -0.322 3.849 4.170 0.003 0.000 0.242 95 I C 2.573 178.567 176.117 -0.204 0.000 1.088 95 I CA 1.160 62.374 61.300 -0.144 0.000 1.357 95 I CB -0.592 37.349 38.000 -0.099 0.000 1.051 95 I HN 0.277 nan 8.210 nan 0.000 0.409 96 C N 0.668 119.623 119.300 -0.575 0.000 2.429 96 C HA -0.159 4.302 4.460 0.003 0.000 0.277 96 C C 2.847 177.660 174.990 -0.296 0.000 1.262 96 C CA 0.946 59.465 59.018 -0.832 0.000 1.733 96 C CB -0.983 26.145 27.740 -1.021 0.000 2.010 96 C HN 0.457 nan 8.230 nan 0.000 0.483 97 E N -0.157 119.932 120.200 -0.184 0.000 2.110 97 E HA -0.157 4.194 4.350 0.003 0.000 0.193 97 E C 2.256 178.845 176.600 -0.018 0.000 0.988 97 E CA 1.436 57.783 56.400 -0.089 0.000 0.804 97 E CB -0.658 29.002 29.700 -0.067 0.000 0.745 97 E HN 0.755 nan 8.360 nan 0.000 0.458 98 C N 1.351 120.678 119.300 0.045 0.000 2.432 98 C HA -0.129 4.332 4.460 0.003 0.000 0.277 98 C C 2.230 177.366 174.990 0.243 0.000 1.249 98 C CA 0.700 59.817 59.018 0.166 0.000 1.725 98 C CB -0.775 27.141 27.740 0.294 0.000 2.028 98 C HN 0.402 nan 8.230 nan 0.000 0.477 99 D N 0.580 121.129 120.400 0.248 0.000 2.144 99 D HA -0.135 4.507 4.640 0.003 0.000 0.199 99 D C 2.110 178.395 176.300 -0.026 0.000 0.984 99 D CA 1.078 55.171 54.000 0.156 0.000 0.834 99 D CB -0.510 40.438 40.800 0.248 0.000 0.955 99 D HN 0.561 nan 8.370 nan 0.000 0.465 100 K N 0.848 121.216 120.400 -0.053 0.000 2.026 100 K HA -0.119 4.202 4.320 0.003 0.000 0.208 100 K C 2.031 178.580 176.600 -0.085 0.000 1.048 100 K CA 1.384 57.608 56.287 -0.105 0.000 0.929 100 K CB -0.067 32.364 32.500 -0.114 0.000 0.713 100 K HN 0.023 nan 8.250 nan 0.000 0.439 101 A N 0.778 123.568 122.820 -0.050 0.000 1.908 101 A HA -0.135 4.187 4.320 0.003 0.000 0.218 101 A C 2.252 179.790 177.584 -0.076 0.000 1.181 101 A CA 1.726 53.736 52.037 -0.046 0.000 0.627 101 A CB -0.785 18.206 19.000 -0.014 0.000 0.818 101 A HN 0.266 nan 8.150 nan 0.000 0.445 102 V N -0.464 119.387 119.914 -0.105 0.000 2.453 102 V HA -0.085 4.036 4.120 0.003 0.000 0.247 102 V C 2.777 178.731 176.094 -0.233 0.000 1.048 102 V CA 2.016 64.191 62.300 -0.208 0.000 1.049 102 V CB -0.555 30.990 31.823 -0.463 0.000 0.672 102 V HN 0.595 nan 8.190 nan 0.000 0.457 103 A N -0.699 122.000 122.820 -0.203 0.000 1.898 103 A HA -0.114 4.207 4.320 0.003 0.000 0.216 103 A C 2.285 179.789 177.584 -0.132 0.000 1.181 103 A CA 1.992 53.922 52.037 -0.179 0.000 0.620 103 A CB -0.596 18.317 19.000 -0.145 0.000 0.819 103 A HN 0.407 nan 8.150 nan 0.000 0.442 104 V N -1.382 118.468 119.914 -0.106 0.000 2.453 104 V HA -0.236 3.885 4.120 0.003 0.000 0.247 104 V C 2.586 178.637 176.094 -0.073 0.000 1.048 104 V CA 1.733 63.987 62.300 -0.076 0.000 1.049 104 V CB -0.806 30.980 31.823 -0.062 0.000 0.672 104 V HN 0.770 nan 8.190 nan 0.000 0.457 105 C N -0.429 118.817 119.300 -0.089 0.000 2.450 105 C HA -0.019 4.442 4.460 0.003 0.000 0.279 105 C C 2.534 177.471 174.990 -0.089 0.000 1.335 105 C CA 0.629 59.599 59.018 -0.080 0.000 1.749 105 C CB -1.069 26.620 27.740 -0.085 0.000 1.963 105 C HN 0.548 nan 8.230 nan 0.000 0.501 106 L N 0.278 121.418 121.223 -0.138 0.000 2.072 106 L HA -0.067 4.275 4.340 0.003 0.000 0.205 106 L C 2.921 179.764 176.870 -0.045 0.000 1.079 106 L CA 1.580 56.330 54.840 -0.150 0.000 0.752 106 L CB -0.847 41.002 42.059 -0.349 0.000 0.906 106 L HN 0.343 nan 8.230 nan 0.000 0.436 107 R N 1.144 121.613 120.500 -0.050 0.000 2.083 107 R HA -0.238 4.103 4.340 0.003 0.000 0.237 107 R C 2.362 178.659 176.300 -0.006 0.000 1.137 107 R CA 1.923 58.012 56.100 -0.018 0.000 0.951 107 R CB -0.179 30.105 30.300 -0.027 0.000 0.851 107 R HN 0.205 nan 8.270 nan 0.000 0.434 108 K N -0.027 120.364 120.400 -0.016 0.000 2.211 108 K HA -0.109 4.212 4.320 0.003 0.000 0.204 108 K C 0.501 177.107 176.600 0.009 0.000 1.047 108 K CA 1.577 57.860 56.287 -0.007 0.000 0.935 108 K CB 0.034 32.525 32.500 -0.016 0.000 0.728 108 K HN 0.271 nan 8.250 nan 0.000 0.452 109 N N 0.982 119.693 118.700 0.018 0.000 2.273 109 N HA 0.060 4.801 4.740 0.003 0.000 0.231 109 N C 0.934 176.500 175.510 0.094 0.000 1.134 109 N CA 0.003 53.081 53.050 0.047 0.000 0.856 109 N CB 0.509 39.018 38.487 0.037 0.000 1.068 109 N HN 0.204 nan 8.380 nan 0.000 0.510 110 L N 1.123 122.395 121.223 0.082 0.000 2.265 110 L HA -0.159 4.183 4.340 0.003 0.000 0.215 110 L C 2.028 178.962 176.870 0.108 0.000 1.117 110 L CA 0.820 55.719 54.840 0.098 0.000 0.782 110 L CB -0.295 41.778 42.059 0.023 0.000 0.914 110 L HN 0.240 nan 8.230 nan 0.000 0.441 111 N N -0.661 118.086 118.700 0.077 0.000 2.520 111 N HA -0.140 4.601 4.740 0.003 0.000 0.185 111 N C 1.192 176.753 175.510 0.086 0.000 1.068 111 N CA 1.611 54.701 53.050 0.067 0.000 0.911 111 N CB -0.536 37.976 38.487 0.043 0.000 0.961 111 N HN 0.392 nan 8.380 nan 0.000 0.446 112 T N -5.117 109.508 114.554 0.119 0.000 3.170 112 T HA 0.109 4.461 4.350 0.003 0.000 0.288 112 T C -0.072 174.732 174.700 0.173 0.000 0.992 112 T CA -0.799 61.373 62.100 0.120 0.000 0.909 112 T CB -0.998 67.930 68.868 0.100 0.000 1.133 112 T HN 0.174 nan 8.240 nan 0.000 0.530 113 Y N 3.237 123.586 120.300 0.082 0.000 2.632 113 Y HA 0.319 4.870 4.550 0.002 0.000 0.329 113 Y C 0.104 176.069 175.900 0.109 0.000 1.174 113 Y CA -0.227 57.952 58.100 0.131 0.000 1.469 113 Y CB 0.329 38.822 38.460 0.055 0.000 1.242 113 Y HN 0.178 nan 8.280 nan 0.000 0.540 114 N N 6.267 124.845 118.700 -0.203 0.000 2.518 114 N HA 0.076 4.817 4.740 0.003 0.000 0.254 114 N C 0.564 175.760 175.510 -0.524 0.000 0.979 114 N CA -0.380 52.434 53.050 -0.394 0.000 0.930 114 N CB 1.438 39.408 38.487 -0.861 0.000 1.152 114 N HN 0.867 nan 8.380 nan 0.000 0.505 115 K N 3.371 123.651 120.400 -0.201 0.000 2.113 115 K HA -0.117 4.204 4.320 0.003 0.000 0.208 115 K C 1.179 177.519 176.600 -0.434 0.000 1.047 115 K CA 1.607 57.832 56.287 -0.103 0.000 0.928 115 K CB 0.220 32.776 32.500 0.093 0.000 0.716 115 K HN 0.446 nan 8.250 nan 0.000 0.446 116 K N -0.722 119.306 120.400 -0.621 0.000 2.209 116 K HA -0.140 4.182 4.320 0.003 0.000 0.204 116 K C 1.391 177.495 176.600 -0.826 0.000 1.048 116 K CA 1.018 56.679 56.287 -1.045 0.000 0.940 116 K CB -0.087 32.056 32.500 -0.595 0.000 0.729 116 K HN 0.226 nan 8.250 nan 0.000 0.451 117 Y N 0.352 120.268 120.300 -0.641 0.000 2.632 117 Y HA -0.067 4.483 4.550 0.001 0.000 0.301 117 Y C 2.120 177.714 175.900 -0.512 0.000 1.172 117 Y CA 0.406 58.161 58.100 -0.576 0.000 1.328 117 Y CB -0.578 37.330 38.460 -0.920 0.000 1.016 117 Y HN -0.050 nan 8.280 nan 0.000 0.529 118 T N -0.600 113.729 114.554 -0.376 0.000 3.081 118 T HA -0.040 4.311 4.350 0.003 0.000 0.255 118 T C -0.070 174.631 174.700 0.002 0.000 1.113 118 T CA 0.624 62.660 62.100 -0.105 0.000 1.082 118 T CB -0.266 68.605 68.868 0.004 0.000 0.939 118 T HN 0.491 nan 8.240 nan 0.000 0.506 119 Y N -0.485 119.758 120.300 -0.096 0.000 2.779 119 Y HA 0.440 4.992 4.550 0.003 0.000 0.271 119 Y C -0.271 175.465 175.900 -0.273 0.000 0.940 119 Y CA -2.627 55.349 58.100 -0.207 0.000 1.112 119 Y CB -1.455 36.914 38.460 -0.152 0.000 1.200 119 Y HN 0.135 nan 8.280 nan 0.000 0.643 120 Y N -0.375 119.798 120.300 -0.211 0.000 2.550 120 Y HA 0.581 5.132 4.550 0.003 0.000 0.343 120 Y C -2.378 173.212 175.900 -0.517 0.000 1.245 120 Y CA -2.944 54.916 58.100 -0.399 0.000 1.462 120 Y CB -0.140 38.180 38.460 -0.233 0.000 1.340 120 Y HN 0.060 nan 8.280 nan 0.000 0.604 121 P HA -0.042 nan 4.420 nan 0.000 0.261 121 P C -0.309 176.592 177.300 -0.666 0.000 1.183 121 P CA 0.250 62.778 63.100 -0.954 0.000 0.761 121 P CB 0.437 31.024 31.700 -1.856 0.000 0.785 125 W N 1.581 122.791 121.300 -0.151 0.000 2.480 125 W HA 0.253 4.915 4.660 0.003 0.000 0.299 125 W C 1.215 177.662 176.519 -0.120 0.000 1.187 125 W CA 0.740 58.003 57.345 -0.136 0.000 1.347 125 W CB -0.570 28.723 29.460 -0.279 0.000 1.121 125 W HN 0.112 nan 8.180 nan 0.000 0.533 126 C N 1.521 120.878 119.300 0.094 0.000 2.882 126 C HA 0.186 4.648 4.460 0.003 0.000 0.492 126 C C 1.010 175.988 174.990 -0.019 0.000 1.279 126 C CA -0.359 58.616 59.018 -0.071 0.000 1.551 126 C CB -2.115 25.522 27.740 -0.172 0.000 2.037 126 C HN 0.086 nan 8.230 nan 0.000 0.625 127 K N 0.988 121.409 120.400 0.035 0.000 2.814 127 K HA 0.258 4.579 4.320 0.003 0.000 0.213 127 K C 1.062 177.676 176.600 0.024 0.000 1.113 127 K CA -0.183 56.130 56.287 0.044 0.000 1.145 127 K CB 0.757 33.314 32.500 0.095 0.000 0.948 127 K HN 0.652 nan 8.250 nan 0.000 0.464 128 G N 0.876 109.675 108.800 -0.003 0.000 2.557 128 G HA2 0.115 4.076 3.960 0.003 0.000 0.302 128 G HA3 0.115 4.076 3.960 0.003 0.000 0.302 128 G C -0.563 174.343 174.900 0.011 0.000 1.311 128 G CA -0.574 44.527 45.100 0.001 0.000 1.030 128 G HN 0.246 nan 8.290 nan 0.000 0.509 129 D N -0.698 119.713 120.400 0.018 0.000 2.264 129 D HA 0.226 4.867 4.640 0.003 0.000 0.249 129 D C 0.181 176.507 176.300 0.045 0.000 1.070 129 D CA -0.671 53.344 54.000 0.026 0.000 0.912 129 D CB 1.403 42.215 40.800 0.021 0.000 1.193 129 D HN 0.071 nan 8.370 nan 0.000 0.427 130 I N 0.993 121.593 120.570 0.051 0.000 2.989 130 I HA -0.170 4.002 4.170 0.003 0.000 0.311 130 I C 1.080 177.245 176.117 0.081 0.000 1.221 130 I CA 0.827 62.175 61.300 0.079 0.000 1.449 130 I CB -0.508 37.530 38.000 0.064 0.000 1.325 130 I HN 0.334 nan 8.210 nan 0.000 0.557 131 E N 6.022 126.295 120.200 0.122 0.000 2.331 131 E HA 0.268 4.620 4.350 0.003 0.000 0.272 131 E C -0.445 176.165 176.600 0.017 0.000 1.036 131 E CA -0.428 56.008 56.400 0.060 0.000 0.864 131 E CB 0.654 30.373 29.700 0.032 0.000 1.035 131 E HN 0.337 nan 8.360 nan 0.000 0.408 132 K N 1.846 122.242 120.400 -0.007 0.000 2.118 132 K HA 0.379 4.700 4.320 0.003 0.000 0.264 132 K C -0.510 176.066 176.600 -0.040 0.000 1.000 132 K CA -0.827 55.451 56.287 -0.015 0.000 0.929 132 K CB 1.038 33.530 32.500 -0.012 0.000 1.021 132 K HN 0.491 nan 8.250 nan 0.000 0.463 133 C N 0.000 119.278 119.300 -0.037 0.000 2.653 133 C HA 0.000 4.462 4.460 0.003 0.000 0.325 133 C CA 0.000 58.987 59.018 -0.052 0.000 1.963 133 C CB 0.000 27.715 27.740 -0.043 0.000 2.134 133 C HN 0.000 nan 8.230 nan 0.000 0.568