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 1be3_1_G DATA FIRST_RESID 1 DATA SEQUENCE GRQFGHLTRV RHVITYSLSP FEQRAFPHYF SKGIPNVLRR TRACILRVAP DATA SEQUENCE PFVAFYLVYT WGTQEFEKSK RKNPAAYEND R 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.967 174.900 0.112 0.000 0.946 1 G CA 0.000 45.121 45.100 0.036 0.000 0.502 2 R N 1.338 121.956 120.500 0.197 0.000 2.474 2 R HA 0.064 4.404 4.340 0.000 0.000 0.290 2 R C 1.223 177.611 176.300 0.147 0.000 0.918 2 R CA 0.371 56.580 56.100 0.181 0.000 1.130 2 R CB 0.471 30.875 30.300 0.174 0.000 0.881 2 R HN 0.160 nan 8.270 nan 0.000 0.416 3 Q N 1.842 121.673 119.800 0.052 0.000 2.331 3 Q HA -0.047 4.293 4.340 0.000 0.000 0.203 3 Q C 1.162 177.066 176.000 -0.160 0.000 0.944 3 Q CA 1.275 57.047 55.803 -0.053 0.000 0.892 3 Q CB 0.093 28.766 28.738 -0.107 0.000 0.983 3 Q HN 0.604 nan 8.270 nan 0.000 0.482 4 F N -0.353 119.568 119.950 -0.048 0.000 2.374 4 F HA 0.188 4.715 4.527 0.000 0.000 0.291 4 F C 2.051 177.780 175.800 -0.118 0.000 1.084 4 F CA 0.999 58.958 58.000 -0.069 0.000 1.413 4 F CB 0.151 39.113 39.000 -0.063 0.000 1.099 4 F HN 0.087 nan 8.300 nan 0.000 0.534 5 G N -2.539 106.239 108.800 -0.036 0.000 2.986 5 G HA2 -0.040 3.920 3.960 0.000 0.000 0.213 5 G HA3 -0.040 3.920 3.960 0.000 0.000 0.213 5 G C 0.861 175.590 174.900 -0.284 0.000 1.156 5 G CA 0.144 45.130 45.100 -0.189 0.000 0.763 5 G HN 0.314 nan 8.290 nan 0.000 0.547 6 H N 0.001 119.084 119.070 0.022 0.000 2.542 6 H HA 0.334 4.890 4.556 0.000 0.000 0.283 6 H C 2.005 177.317 175.328 -0.027 0.000 1.059 6 H CA -0.446 55.600 56.048 -0.003 0.000 1.162 6 H CB 0.433 30.191 29.762 -0.006 0.000 1.539 6 H HN 0.243 nan 8.280 nan 0.000 0.543 7 L N -0.076 121.161 121.223 0.023 0.000 1.988 7 L HA -0.061 4.279 4.340 0.000 0.000 0.207 7 L C 0.575 177.447 176.870 0.002 0.000 1.071 7 L CA 1.367 56.195 54.840 -0.019 0.000 0.744 7 L CB 0.062 42.069 42.059 -0.087 0.000 0.893 7 L HN 0.160 nan 8.230 nan 0.000 0.433 8 T N -2.697 111.861 114.554 0.007 0.000 2.637 8 T HA 0.319 4.669 4.350 0.000 0.000 0.303 8 T C -1.209 173.496 174.700 0.009 0.000 1.288 8 T CA -0.750 61.354 62.100 0.006 0.000 1.040 8 T CB 2.134 70.999 68.868 -0.005 0.000 1.644 8 T HN 0.091 nan 8.240 nan 0.000 0.480 9 R N 0.320 120.821 120.500 0.001 0.000 2.494 9 R HA 0.818 5.159 4.340 0.000 0.000 0.305 9 R C -2.029 174.261 176.300 -0.017 0.000 0.959 9 R CA -0.515 55.581 56.100 -0.007 0.000 0.864 9 R CB 1.378 31.673 30.300 -0.009 0.000 1.159 9 R HN 0.404 nan 8.270 nan 0.000 0.446 10 V N 4.608 124.504 119.914 -0.030 0.000 2.638 10 V HA 0.547 4.667 4.120 0.000 0.000 0.306 10 V C -0.536 175.504 176.094 -0.090 0.000 1.052 10 V CA -0.791 61.485 62.300 -0.040 0.000 0.885 10 V CB 2.133 33.942 31.823 -0.023 0.000 0.999 10 V HN 0.803 nan 8.190 nan 0.000 0.424 11 R N 3.046 123.473 120.500 -0.122 0.000 2.670 11 R HA 0.585 4.925 4.340 0.000 0.000 0.289 11 R C -0.539 175.606 176.300 -0.259 0.000 0.965 11 R CA -0.735 55.160 56.100 -0.342 0.000 0.899 11 R CB 1.160 31.175 30.300 -0.475 0.000 1.173 11 R HN 0.927 nan 8.270 nan 0.000 0.456 12 H N -1.022 118.045 119.070 -0.005 0.000 2.931 12 H HA -0.115 4.441 4.556 0.000 0.000 0.290 12 H C -1.130 174.195 175.328 -0.007 0.000 1.264 12 H CA 0.287 56.333 56.048 -0.004 0.000 1.140 12 H CB -1.665 28.098 29.762 0.002 0.000 1.343 12 H HN 0.143 nan 8.280 nan 0.000 0.403 13 V N 1.837 121.779 119.914 0.046 0.000 2.409 13 V HA 0.376 4.496 4.120 0.000 0.000 0.290 13 V C 0.680 176.760 176.094 -0.023 0.000 1.017 13 V CA -0.575 61.741 62.300 0.026 0.000 0.841 13 V CB 1.967 33.799 31.823 0.015 0.000 1.003 13 V HN 0.182 nan 8.190 nan 0.000 0.426 14 I N 3.828 124.379 120.570 -0.031 0.000 2.385 14 I HA 0.534 4.704 4.170 0.000 0.000 0.294 14 I C 0.454 176.448 176.117 -0.206 0.000 0.988 14 I CA 0.271 61.482 61.300 -0.148 0.000 1.265 14 I CB 1.834 39.739 38.000 -0.157 0.000 1.388 14 I HN 0.486 nan 8.210 nan 0.000 0.480 15 T N 4.695 119.057 114.554 -0.319 0.000 2.876 15 T HA 0.549 4.899 4.350 0.000 0.000 0.289 15 T C -1.255 173.218 174.700 -0.378 0.000 1.014 15 T CA -0.474 61.495 62.100 -0.217 0.000 0.986 15 T CB 0.856 69.665 68.868 -0.099 0.000 1.021 15 T HN 0.165 nan 8.240 nan 0.000 0.458 16 Y N 1.428 121.732 120.300 0.005 0.000 2.331 16 Y HA 0.606 5.156 4.550 0.000 0.000 0.334 16 Y C 0.401 176.303 175.900 0.003 0.000 0.960 16 Y CA -0.647 57.455 58.100 0.004 0.000 1.130 16 Y CB 2.010 40.473 38.460 0.005 0.000 1.164 16 Y HN 0.599 nan 8.280 nan 0.000 0.458 17 S N 4.270 120.045 115.700 0.126 0.000 2.569 17 S HA 0.799 5.269 4.470 0.000 0.000 0.280 17 S C -1.649 172.991 174.600 0.067 0.000 1.111 17 S CA -0.621 57.625 58.200 0.077 0.000 0.887 17 S CB 1.003 64.225 63.200 0.037 0.000 1.095 17 S HN 0.633 nan 8.310 nan 0.000 0.476 18 L N 1.869 123.123 121.223 0.051 0.000 2.304 18 L HA 0.617 4.957 4.340 0.000 0.000 0.268 18 L C 0.533 177.429 176.870 0.043 0.000 1.010 18 L CA -0.982 53.886 54.840 0.047 0.000 0.813 18 L CB 2.008 44.091 42.059 0.040 0.000 1.315 18 L HN 0.779 nan 8.230 nan 0.000 0.445 19 S N 0.177 115.913 115.700 0.060 0.000 2.586 19 S HA 0.269 4.739 4.470 0.000 0.000 0.274 19 S C -1.736 172.906 174.600 0.071 0.000 1.281 19 S CA -1.299 56.952 58.200 0.085 0.000 1.035 19 S CB 1.328 64.608 63.200 0.133 0.000 0.962 19 S HN 0.323 nan 8.310 nan 0.000 0.512 20 P HA -0.153 nan 4.420 nan 0.000 0.216 20 P C 0.897 178.149 177.300 -0.080 0.000 1.167 20 P CA 1.698 64.751 63.100 -0.078 0.000 0.914 20 P CB -0.112 31.474 31.700 -0.191 0.000 0.793 21 F N -0.296 119.648 119.950 -0.009 0.000 2.250 21 F HA -0.139 4.388 4.527 0.000 0.000 0.301 21 F C 2.115 177.915 175.800 0.000 0.000 1.077 21 F CA 1.193 59.191 58.000 -0.004 0.000 1.348 21 F CB -0.945 38.053 39.000 -0.002 0.000 1.040 21 F HN -0.019 nan 8.300 nan 0.000 0.509 22 E N -0.015 120.287 120.200 0.171 0.000 2.502 22 E HA 0.023 4.373 4.350 0.000 0.000 0.194 22 E C 0.559 177.193 176.600 0.056 0.000 1.062 22 E CA 0.323 56.783 56.400 0.100 0.000 0.867 22 E CB 0.014 29.759 29.700 0.074 0.000 0.888 22 E HN 0.525 nan 8.360 nan 0.000 0.510 23 Q N 0.138 119.955 119.800 0.030 0.000 2.572 23 Q HA 0.454 4.794 4.340 0.000 0.000 0.284 23 Q C -0.433 175.557 176.000 -0.016 0.000 1.091 23 Q CA -0.840 54.965 55.803 0.003 0.000 0.840 23 Q CB 1.883 30.612 28.738 -0.015 0.000 1.433 23 Q HN -0.006 nan 8.270 nan 0.000 0.471 24 R N -0.369 120.123 120.500 -0.013 0.000 2.562 24 R HA 0.635 4.975 4.340 0.000 0.000 0.298 24 R C 0.093 176.359 176.300 -0.057 0.000 0.961 24 R CA -0.327 55.770 56.100 -0.005 0.000 0.881 24 R CB 1.109 31.436 30.300 0.045 0.000 1.159 24 R HN 0.670 nan 8.270 nan 0.000 0.450 25 A N 2.762 125.507 122.820 -0.124 0.000 1.930 25 A HA 0.007 4.327 4.320 0.000 0.000 0.217 25 A C 0.276 177.600 177.584 -0.433 0.000 1.175 25 A CA 0.803 52.610 52.037 -0.383 0.000 0.627 25 A CB -0.272 18.310 19.000 -0.697 0.000 0.815 25 A HN 0.626 nan 8.150 nan 0.000 0.443 26 F N -0.446 119.485 119.950 -0.033 0.000 2.449 26 F HA 0.351 4.878 4.527 0.000 0.000 0.329 26 F C -1.816 173.985 175.800 0.003 0.000 1.245 26 F CA -2.377 55.609 58.000 -0.023 0.000 1.193 26 F CB 0.442 39.424 39.000 -0.030 0.000 1.425 26 F HN 0.025 nan 8.300 nan 0.000 0.544 27 P HA -0.196 nan 4.420 nan 0.000 0.207 27 P C 0.219 177.489 177.300 -0.051 0.000 0.938 27 P CA 1.345 64.473 63.100 0.047 0.000 0.948 27 P CB 0.103 31.819 31.700 0.026 0.000 0.643 28 H N -0.814 118.163 119.070 -0.155 0.000 2.652 28 H HA 0.122 4.678 4.556 0.000 0.000 0.233 28 H C 0.833 175.892 175.328 -0.448 0.000 1.762 28 H CA -0.436 55.356 56.048 -0.426 0.000 1.285 28 H CB -1.039 28.498 29.762 -0.375 0.000 1.668 28 H HN 0.169 nan 8.280 nan 0.000 0.550 29 Y N -0.210 119.986 120.300 -0.174 0.000 1.987 29 Y HA -0.475 4.075 4.550 0.000 0.000 0.222 29 Y C 0.874 176.527 175.900 -0.412 0.000 1.222 29 Y CA 1.807 59.650 58.100 -0.428 0.000 1.007 29 Y CB -1.157 36.834 38.460 -0.782 0.000 0.811 29 Y HN 0.318 nan 8.280 nan 0.000 0.530 30 F N -1.086 118.971 119.950 0.178 0.000 2.559 30 F HA 0.167 4.694 4.527 0.000 0.000 0.286 30 F C 2.688 178.550 175.800 0.103 0.000 1.108 30 F CA 0.715 58.835 58.000 0.200 0.000 1.436 30 F CB -0.711 38.462 39.000 0.289 0.000 1.130 30 F HN 0.210 nan 8.300 nan 0.000 0.584 31 S N 0.321 116.168 115.700 0.246 0.000 2.447 31 S HA -0.163 4.307 4.470 0.000 0.000 0.233 31 S C 2.119 176.704 174.600 -0.026 0.000 1.006 31 S CA 1.313 59.508 58.200 -0.008 0.000 0.957 31 S CB -0.198 62.731 63.200 -0.452 0.000 0.773 31 S HN 0.405 nan 8.310 nan 0.000 0.507 32 K N 0.152 120.557 120.400 0.008 0.000 2.044 32 K HA 0.082 4.402 4.320 0.000 0.000 0.204 32 K C 2.225 178.841 176.600 0.026 0.000 1.045 32 K CA 1.042 57.331 56.287 0.003 0.000 0.951 32 K CB -0.988 31.513 32.500 0.002 0.000 0.738 32 K HN 0.356 nan 8.250 nan 0.000 0.443 33 G N 2.311 111.140 108.800 0.049 0.000 2.587 33 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 33 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 33 G C 1.523 176.467 174.900 0.074 0.000 1.240 33 G CA 1.535 46.674 45.100 0.064 0.000 0.794 33 G HN 0.326 nan 8.290 nan 0.000 0.580 34 I N 1.914 122.552 120.570 0.113 0.000 2.576 34 I HA -0.295 3.875 4.170 0.000 0.000 0.221 34 I C 0.001 176.146 176.117 0.048 0.000 0.924 34 I CA 2.491 63.845 61.300 0.089 0.000 1.228 34 I CB -1.182 36.880 38.000 0.103 0.000 0.939 34 I HN 0.250 nan 8.210 nan 0.000 0.375 35 P HA -0.107 nan 4.420 nan 0.000 0.221 35 P C 1.135 178.443 177.300 0.013 0.000 1.150 35 P CA 1.505 64.613 63.100 0.014 0.000 0.800 35 P CB -0.219 31.481 31.700 0.000 0.000 0.787 36 N N -0.345 118.365 118.700 0.017 0.000 2.173 36 N HA -0.057 4.683 4.740 0.000 0.000 0.184 36 N C 1.732 177.252 175.510 0.017 0.000 1.025 36 N CA 0.754 53.812 53.050 0.013 0.000 0.852 36 N CB -0.588 37.907 38.487 0.012 0.000 0.998 36 N HN -0.125 nan 8.380 nan 0.000 0.427 37 V N 2.269 122.199 119.914 0.027 0.000 2.343 37 V HA -0.186 3.934 4.120 0.000 0.000 0.247 37 V C 2.548 178.652 176.094 0.018 0.000 1.051 37 V CA 1.041 63.357 62.300 0.026 0.000 1.036 37 V CB -0.390 31.458 31.823 0.041 0.000 0.654 37 V HN 0.294 nan 8.190 nan 0.000 0.451 38 L N 0.346 121.580 121.223 0.019 0.000 1.994 38 L HA -0.199 4.141 4.340 0.000 0.000 0.208 38 L C 2.851 179.725 176.870 0.006 0.000 1.071 38 L CA 2.480 57.327 54.840 0.012 0.000 0.745 38 L CB -1.017 41.049 42.059 0.012 0.000 0.892 38 L HN 0.448 nan 8.230 nan 0.000 0.431 39 R N 1.535 122.039 120.500 0.006 0.000 2.120 39 R HA -0.191 4.149 4.340 0.000 0.000 0.234 39 R C 2.183 178.484 176.300 0.003 0.000 1.123 39 R CA 1.787 57.889 56.100 0.003 0.000 0.975 39 R CB -0.293 30.008 30.300 0.003 0.000 0.866 39 R HN 0.477 nan 8.270 nan 0.000 0.446 40 R N 0.679 121.181 120.500 0.003 0.000 2.128 40 R HA 0.077 4.417 4.340 0.000 0.000 0.211 40 R C 2.350 178.649 176.300 -0.001 0.000 1.067 40 R CA 1.180 57.281 56.100 0.001 0.000 1.010 40 R CB -0.820 29.481 30.300 0.002 0.000 0.922 40 R HN 0.312 nan 8.270 nan 0.000 0.457 41 T N 0.942 115.495 114.554 -0.002 0.000 2.720 41 T HA -0.205 4.145 4.350 0.000 0.000 0.268 41 T C 2.008 176.704 174.700 -0.006 0.000 1.037 41 T CA 1.363 63.458 62.100 -0.008 0.000 1.144 41 T CB -0.374 68.489 68.868 -0.008 0.000 0.864 41 T HN 0.324 nan 8.240 nan 0.000 0.444 42 R N 2.210 122.709 120.500 -0.003 0.000 2.189 42 R HA 0.232 4.572 4.340 0.000 0.000 0.223 42 R C 2.234 178.534 176.300 0.000 0.000 1.092 42 R CA 1.333 57.432 56.100 -0.002 0.000 0.989 42 R CB -0.723 29.577 30.300 -0.001 0.000 0.876 42 R HN 0.498 nan 8.270 nan 0.000 0.457 43 A N 0.274 123.094 122.820 0.001 0.000 2.132 43 A HA 0.078 4.398 4.320 0.000 0.000 0.213 43 A C 2.226 179.812 177.584 0.003 0.000 1.154 43 A CA 0.370 52.409 52.037 0.003 0.000 0.753 43 A CB -0.428 18.574 19.000 0.003 0.000 0.826 43 A HN 0.460 nan 8.150 nan 0.000 0.469 44 C N -1.173 118.127 119.300 -0.001 0.000 2.541 44 C HA -0.014 4.446 4.460 0.000 0.000 0.282 44 C C 2.320 177.310 174.990 -0.000 0.000 1.263 44 C CA 0.982 59.999 59.018 -0.002 0.000 1.709 44 C CB -1.007 26.726 27.740 -0.013 0.000 2.097 44 C HN 0.617 nan 8.230 nan 0.000 0.480 45 I N 0.862 121.428 120.570 -0.007 0.000 2.188 45 I HA -0.264 3.906 4.170 0.000 0.000 0.246 45 I C 2.212 178.335 176.117 0.011 0.000 1.033 45 I CA 1.740 63.037 61.300 -0.006 0.000 1.307 45 I CB -0.591 37.404 38.000 -0.009 0.000 1.005 45 I HN 0.276 nan 8.210 nan 0.000 0.421 46 L N -0.416 120.815 121.223 0.014 0.000 2.056 46 L HA -0.197 4.143 4.340 0.000 0.000 0.207 46 L C 2.645 179.535 176.870 0.033 0.000 1.078 46 L CA 1.859 56.712 54.840 0.022 0.000 0.749 46 L CB -0.907 41.162 42.059 0.017 0.000 0.901 46 L HN 0.316 nan 8.230 nan 0.000 0.433 47 R N -1.717 118.801 120.500 0.030 0.000 2.075 47 R HA -0.062 4.278 4.340 0.000 0.000 0.226 47 R C 2.120 178.456 176.300 0.060 0.000 1.114 47 R CA 1.016 57.139 56.100 0.038 0.000 0.972 47 R CB -0.106 30.212 30.300 0.029 0.000 0.869 47 R HN 0.189 nan 8.270 nan 0.000 0.437 48 V N 0.461 120.408 119.914 0.054 0.000 2.278 48 V HA -0.076 4.044 4.120 0.000 0.000 0.238 48 V C 2.308 178.483 176.094 0.136 0.000 1.039 48 V CA 1.689 64.034 62.300 0.075 0.000 1.017 48 V CB -0.966 30.853 31.823 -0.006 0.000 0.657 48 V HN 0.364 nan 8.190 nan 0.000 0.462 49 A N 1.493 124.353 122.820 0.067 0.000 1.896 49 A HA -0.223 4.097 4.320 0.000 0.000 0.220 49 A C 0.694 178.391 177.584 0.189 0.000 1.206 49 A CA 2.716 54.807 52.037 0.090 0.000 0.647 49 A CB -2.321 16.697 19.000 0.029 0.000 0.828 49 A HN 0.572 nan 8.150 nan 0.000 0.455 50 P HA -0.203 nan 4.420 nan 0.000 0.216 50 P C -1.341 176.057 177.300 0.163 0.000 1.167 50 P CA 2.584 65.764 63.100 0.132 0.000 0.933 50 P CB -1.492 30.262 31.700 0.089 0.000 0.793 51 P HA -0.116 nan 4.420 nan 0.000 0.219 51 P C 1.509 178.837 177.300 0.047 0.000 1.146 51 P CA 1.209 64.350 63.100 0.068 0.000 0.808 51 P CB -0.621 31.068 31.700 -0.018 0.000 0.779 52 F N -0.933 119.080 119.950 0.106 0.000 2.187 52 F HA -0.112 4.415 4.527 0.000 0.000 0.295 52 F C 2.386 178.322 175.800 0.228 0.000 1.091 52 F CA 0.875 58.974 58.000 0.164 0.000 1.308 52 F CB -1.496 37.562 39.000 0.097 0.000 1.030 52 F HN -0.296 nan 8.300 nan 0.000 0.487 53 V N 0.363 120.471 119.914 0.324 0.000 2.252 53 V HA -0.372 3.748 4.120 0.000 0.000 0.249 53 V C 2.642 178.890 176.094 0.256 0.000 1.056 53 V CA 2.000 64.437 62.300 0.227 0.000 1.022 53 V CB -1.543 30.365 31.823 0.142 0.000 0.641 53 V HN 0.366 nan 8.190 nan 0.000 0.445 54 A N -0.164 122.777 122.820 0.202 0.000 1.883 54 A HA -0.277 4.043 4.320 0.000 0.000 0.217 54 A C 2.131 179.834 177.584 0.197 0.000 1.186 54 A CA 2.224 54.360 52.037 0.165 0.000 0.624 54 A CB -0.820 18.248 19.000 0.113 0.000 0.822 54 A HN 0.592 nan 8.150 nan 0.000 0.444 55 F N -0.491 119.509 119.950 0.083 0.000 2.120 55 F HA -0.273 4.254 4.527 0.000 0.000 0.300 55 F C 2.101 177.999 175.800 0.164 0.000 1.095 55 F CA 2.056 60.099 58.000 0.072 0.000 1.249 55 F CB -0.763 38.221 39.000 -0.026 0.000 0.995 55 F HN 0.390 nan 8.300 nan 0.000 0.480 56 Y N 0.869 121.083 120.300 -0.145 0.000 2.165 56 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 56 Y C 2.018 177.885 175.900 -0.055 0.000 1.155 56 Y CA 2.172 60.164 58.100 -0.179 0.000 1.164 56 Y CB -0.494 37.978 38.460 0.020 0.000 0.978 56 Y HN 0.159 nan 8.280 nan 0.000 0.513 57 L N -1.013 120.276 121.223 0.109 0.000 1.976 57 L HA -0.232 4.108 4.340 0.000 0.000 0.209 57 L C 2.383 179.249 176.870 -0.008 0.000 1.071 57 L CA 1.488 56.346 54.840 0.030 0.000 0.746 57 L CB -1.229 40.897 42.059 0.113 0.000 0.890 57 L HN 0.125 nan 8.230 nan 0.000 0.432 58 V N -0.662 119.273 119.914 0.034 0.000 2.317 58 V HA -0.372 3.748 4.120 0.000 0.000 0.251 58 V C 2.297 178.398 176.094 0.012 0.000 1.065 58 V CA 2.222 64.581 62.300 0.098 0.000 1.049 58 V CB -0.997 30.890 31.823 0.105 0.000 0.651 58 V HN 0.362 nan 8.190 nan 0.000 0.450 59 Y N 1.380 121.453 120.300 -0.378 0.000 2.070 59 Y HA -0.269 4.281 4.550 0.000 0.000 0.280 59 Y C 2.770 178.478 175.900 -0.319 0.000 1.148 59 Y CA 2.285 60.117 58.100 -0.447 0.000 1.125 59 Y CB -0.942 37.083 38.460 -0.724 0.000 0.975 59 Y HN 0.177 nan 8.280 nan 0.000 0.492 60 T N 0.265 114.620 114.554 -0.330 0.000 2.555 60 T HA -0.314 4.036 4.350 0.000 0.000 0.264 60 T C 1.330 175.919 174.700 -0.185 0.000 1.083 60 T CA 2.179 64.075 62.100 -0.340 0.000 1.179 60 T CB -1.065 67.567 68.868 -0.393 0.000 0.863 60 T HN 0.691 nan 8.240 nan 0.000 0.412 61 W N 1.715 122.892 121.300 -0.204 0.000 2.298 61 W HA -0.170 4.490 4.660 0.000 0.000 0.328 61 W C 2.518 178.957 176.519 -0.135 0.000 1.259 61 W CA 1.665 58.930 57.345 -0.132 0.000 1.251 61 W CB -1.190 28.218 29.460 -0.087 0.000 1.161 61 W HN 0.320 nan 8.180 nan 0.000 0.466 62 G N -1.041 107.567 108.800 -0.321 0.000 2.503 62 G HA2 -0.340 3.620 3.960 0.000 0.000 0.221 62 G HA3 -0.340 3.620 3.960 0.000 0.000 0.221 62 G C 1.476 176.076 174.900 -0.501 0.000 1.131 62 G CA 1.752 46.531 45.100 -0.535 0.000 0.756 62 G HN 0.382 nan 8.290 nan 0.000 0.572 63 T N -0.048 114.229 114.554 -0.461 0.000 2.978 63 T HA 0.032 4.382 4.350 0.000 0.000 0.262 63 T C 2.416 176.953 174.700 -0.271 0.000 1.063 63 T CA 0.947 62.819 62.100 -0.381 0.000 1.140 63 T CB -0.047 68.515 68.868 -0.510 0.000 0.886 63 T HN 0.385 nan 8.240 nan 0.000 0.470 64 Q N 0.822 120.431 119.800 -0.318 0.000 1.927 64 Q HA -0.217 4.123 4.340 0.000 0.000 0.210 64 Q C 2.252 178.097 176.000 -0.259 0.000 1.001 64 Q CA 1.927 57.589 55.803 -0.235 0.000 0.862 64 Q CB -0.308 28.318 28.738 -0.186 0.000 0.934 64 Q HN 0.355 nan 8.270 nan 0.000 0.420 65 E N 0.492 120.413 120.200 -0.465 0.000 2.110 65 E HA -0.274 4.076 4.350 0.000 0.000 0.225 65 E C 1.507 177.976 176.600 -0.219 0.000 1.063 65 E CA 1.892 58.051 56.400 -0.402 0.000 0.906 65 E CB -0.655 28.631 29.700 -0.689 0.000 0.795 65 E HN 0.306 nan 8.360 nan 0.000 0.479 66 F N 1.169 120.916 119.950 -0.338 0.000 2.039 66 F HA -0.338 4.189 4.527 0.000 0.000 0.296 66 F C 2.326 178.024 175.800 -0.169 0.000 1.119 66 F CA 2.683 60.547 58.000 -0.227 0.000 1.211 66 F CB -0.588 38.282 39.000 -0.218 0.000 0.956 66 F HN 0.192 nan 8.300 nan 0.000 0.496 67 E N -0.294 119.906 120.200 0.000 0.000 2.130 67 E HA -0.243 4.107 4.350 0.000 0.000 0.196 67 E C 2.113 178.627 176.600 -0.144 0.000 0.998 67 E CA 1.572 57.926 56.400 -0.077 0.000 0.806 67 E CB -0.086 29.598 29.700 -0.027 0.000 0.738 67 E HN 0.491 nan 8.360 nan 0.000 0.459 68 K N 0.159 120.475 120.400 -0.140 0.000 1.968 68 K HA -0.100 4.220 4.320 0.000 0.000 0.215 68 K C 2.381 178.885 176.600 -0.161 0.000 1.040 68 K CA 1.056 57.268 56.287 -0.126 0.000 0.959 68 K CB -0.648 31.790 32.500 -0.103 0.000 0.740 68 K HN -0.067 nan 8.250 nan 0.000 0.443 69 S N 1.015 116.607 115.700 -0.180 0.000 2.408 69 S HA -0.290 4.180 4.470 0.000 0.000 0.241 69 S C 2.021 176.486 174.600 -0.226 0.000 1.080 69 S CA 2.130 60.217 58.200 -0.188 0.000 1.109 69 S CB -0.161 62.924 63.200 -0.192 0.000 0.966 69 S HN 0.287 nan 8.310 nan 0.000 0.449 70 K N 0.035 120.229 120.400 -0.342 0.000 2.044 70 K HA 0.015 4.335 4.320 0.000 0.000 0.204 70 K C 2.556 179.033 176.600 -0.204 0.000 1.049 70 K CA 1.019 57.106 56.287 -0.333 0.000 0.945 70 K CB -0.229 31.941 32.500 -0.550 0.000 0.724 70 K HN 0.325 nan 8.250 nan 0.000 0.440 71 R N 1.228 121.619 120.500 -0.181 0.000 2.075 71 R HA -0.057 4.283 4.340 0.000 0.000 0.232 71 R C 0.256 176.502 176.300 -0.090 0.000 1.126 71 R CA 1.302 57.336 56.100 -0.111 0.000 0.963 71 R CB 0.065 30.313 30.300 -0.086 0.000 0.858 71 R HN -0.081 nan 8.270 nan 0.000 0.435 72 K N 2.009 122.351 120.400 -0.097 0.000 2.081 72 K HA 0.029 4.349 4.320 0.000 0.000 0.230 72 K C 0.126 176.681 176.600 -0.075 0.000 1.199 72 K CA -0.276 55.966 56.287 -0.075 0.000 1.130 72 K CB 0.128 32.583 32.500 -0.076 0.000 1.386 72 K HN 0.316 nan 8.250 nan 0.000 0.280 73 N N 1.705 120.368 118.700 -0.062 0.000 2.309 73 N HA -0.083 4.657 4.740 0.000 0.000 0.182 73 N C -1.149 174.346 175.510 -0.025 0.000 1.018 73 N CA 0.941 53.961 53.050 -0.049 0.000 0.876 73 N CB -0.287 38.174 38.487 -0.043 0.000 0.972 73 N HN 0.464 nan 8.380 nan 0.000 0.434 74 P HA 0.206 nan 4.420 nan 0.000 0.251 74 P C 1.115 178.403 177.300 -0.021 0.000 1.223 74 P CA 0.321 63.417 63.100 -0.006 0.000 0.796 74 P CB 0.274 31.970 31.700 -0.007 0.000 1.068 75 A N 1.877 124.668 122.820 -0.048 0.000 1.870 75 A HA -0.233 4.087 4.320 0.000 0.000 0.219 75 A C 2.486 179.997 177.584 -0.121 0.000 1.224 75 A CA 2.896 54.887 52.037 -0.076 0.000 0.650 75 A CB -1.641 17.307 19.000 -0.087 0.000 0.836 75 A HN 0.239 nan 8.150 nan 0.000 0.454 76 A N -2.144 120.596 122.820 -0.134 0.000 1.896 76 A HA 0.044 4.364 4.320 0.000 0.000 0.220 76 A C 0.784 178.004 177.584 -0.606 0.000 1.206 76 A CA 1.790 53.654 52.037 -0.289 0.000 0.647 76 A CB -0.525 18.426 19.000 -0.081 0.000 0.828 76 A HN 0.714 nan 8.150 nan 0.000 0.455 77 Y N -1.278 119.011 120.300 -0.019 0.000 2.479 77 Y HA 0.420 4.970 4.550 0.000 0.000 0.338 77 Y C -0.015 175.876 175.900 -0.015 0.000 1.055 77 Y CA -1.163 56.929 58.100 -0.015 0.000 1.023 77 Y CB 1.287 39.739 38.460 -0.013 0.000 1.287 77 Y HN 0.318 nan 8.280 nan 0.000 0.447 78 E N 1.379 121.655 120.200 0.127 0.000 2.451 78 E HA 0.059 4.409 4.350 0.000 0.000 0.256 78 E C 0.039 176.675 176.600 0.060 0.000 1.294 78 E CA -0.244 56.195 56.400 0.065 0.000 1.005 78 E CB 0.713 30.439 29.700 0.044 0.000 0.990 78 E HN 0.636 nan 8.360 nan 0.000 0.505 79 N N 0.701 119.421 118.700 0.033 0.000 2.187 79 N HA -0.099 4.641 4.740 0.000 0.000 0.190 79 N C 0.070 175.591 175.510 0.018 0.000 1.052 79 N CA 0.510 53.573 53.050 0.021 0.000 0.863 79 N CB -0.162 38.332 38.487 0.011 0.000 1.041 79 N HN 0.426 nan 8.380 nan 0.000 0.447 80 D N 1.645 122.053 120.400 0.014 0.000 2.368 80 D HA 0.142 4.782 4.640 0.000 0.000 0.268 80 D C -0.094 176.214 176.300 0.015 0.000 1.298 80 D CA 0.858 54.865 54.000 0.011 0.000 0.938 80 D CB -0.060 40.745 40.800 0.008 0.000 1.101 80 D HN 0.191 nan 8.370 nan 0.000 0.509 81 R N 0.000 120.506 120.500 0.011 0.000 0.000 81 R HA 0.000 4.340 4.340 0.000 0.000 0.000 81 R CA 0.000 56.105 56.100 0.009 0.000 0.000 81 R CB 0.000 30.311 30.300 0.018 0.000 0.000 81 R HN 0.000 nan 8.270 nan 0.000 0.000