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 2j8u_1_I DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.302 176.300 0.003 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 0 M CB 0.000 32.606 32.600 0.009 0.000 1.302 1 I N 1.778 122.337 120.570 -0.017 0.000 2.325 1 I HA 0.332 4.502 4.170 -0.001 0.000 0.291 1 I C -0.600 175.544 176.117 0.044 0.000 1.019 1 I CA -0.125 61.162 61.300 -0.021 0.000 1.302 1 I CB 1.258 39.195 38.000 -0.105 0.000 1.401 1 I HN 0.520 nan 8.210 nan 0.000 0.485 2 Q N 6.846 126.697 119.800 0.086 0.000 2.330 2 Q HA 0.564 4.904 4.340 -0.001 0.000 0.269 2 Q C -0.993 175.109 176.000 0.170 0.000 1.022 2 Q CA -0.860 55.045 55.803 0.170 0.000 0.796 2 Q CB 2.813 31.642 28.738 0.152 0.000 1.271 2 Q HN 0.542 nan 8.270 nan 0.000 0.450 3 R N 0.937 121.582 120.500 0.242 0.000 2.534 3 R HA 0.373 4.712 4.340 -0.001 0.000 0.301 3 R C -0.495 175.898 176.300 0.155 0.000 0.961 3 R CA -0.598 55.612 56.100 0.183 0.000 0.871 3 R CB 2.164 32.572 30.300 0.179 0.000 1.170 3 R HN 0.441 nan 8.270 nan 0.000 0.446 4 T N 3.470 118.079 114.554 0.092 0.000 2.884 4 T HA 0.266 4.616 4.350 -0.001 0.000 0.298 4 T C -2.229 172.467 174.700 -0.006 0.000 0.998 4 T CA -1.617 60.494 62.100 0.019 0.000 1.124 4 T CB 0.667 69.560 68.868 0.042 0.000 0.931 4 T HN 0.233 nan 8.240 nan 0.000 0.531 5 P HA 0.269 nan 4.420 nan 0.000 0.271 5 P C -0.932 176.372 177.300 0.006 0.000 1.216 5 P CA -0.257 62.815 63.100 -0.046 0.000 0.776 5 P CB 0.352 31.881 31.700 -0.285 0.000 0.881 6 K N 2.965 123.405 120.400 0.066 0.000 2.240 6 K HA 0.482 4.801 4.320 -0.001 0.000 0.271 6 K C -0.283 176.354 176.600 0.061 0.000 1.018 6 K CA -0.427 55.898 56.287 0.064 0.000 0.874 6 K CB 0.753 33.305 32.500 0.087 0.000 1.098 6 K HN 0.400 nan 8.250 nan 0.000 0.458 7 I N 2.728 123.336 120.570 0.062 0.000 2.404 7 I HA 0.206 4.376 4.170 -0.001 0.000 0.293 7 I C -0.298 175.908 176.117 0.149 0.000 0.992 7 I CA -0.634 60.714 61.300 0.079 0.000 1.149 7 I CB 1.561 39.582 38.000 0.034 0.000 1.315 7 I HN 0.369 nan 8.210 nan 0.000 0.446 8 Q N 5.536 125.480 119.800 0.239 0.000 2.292 8 Q HA 0.564 4.904 4.340 -0.001 0.000 0.270 8 Q C -1.419 174.836 176.000 0.425 0.000 1.024 8 Q CA -0.783 55.218 55.803 0.330 0.000 0.768 8 Q CB 3.285 32.246 28.738 0.371 0.000 1.250 8 Q HN 0.436 nan 8.270 nan 0.000 0.447 9 V N 3.575 123.714 119.914 0.375 0.000 2.417 9 V HA 0.637 4.756 4.120 -0.001 0.000 0.291 9 V C -0.889 175.501 176.094 0.493 0.000 1.024 9 V CA -0.727 61.755 62.300 0.303 0.000 0.861 9 V CB 0.123 32.086 31.823 0.234 0.000 0.985 9 V HN 0.741 nan 8.190 nan 0.000 0.436 10 Y N 1.580 121.958 120.300 0.131 0.000 2.677 10 Y HA 0.757 5.307 4.550 -0.001 0.000 0.334 10 Y C -0.299 175.569 175.900 -0.053 0.000 1.196 10 Y CA -1.241 56.972 58.100 0.189 0.000 1.059 10 Y CB 0.928 39.496 38.460 0.180 0.000 1.315 10 Y HN 0.586 nan 8.280 nan 0.000 0.455 11 S N 1.399 117.207 115.700 0.181 0.000 2.646 11 S HA 0.442 4.912 4.470 -0.001 0.000 0.276 11 S C 0.830 175.541 174.600 0.186 0.000 1.222 11 S CA -0.467 57.776 58.200 0.073 0.000 1.014 11 S CB 2.132 65.486 63.200 0.256 0.000 0.991 11 S HN 1.036 nan 8.310 nan 0.000 0.533 12 R N 0.730 121.290 120.500 0.100 0.000 2.070 12 R HA -0.049 4.290 4.340 -0.001 0.000 0.233 12 R C 0.220 176.428 176.300 -0.154 0.000 1.137 12 R CA 1.166 57.242 56.100 -0.040 0.000 0.945 12 R CB -0.280 29.946 30.300 -0.123 0.000 0.845 12 R HN 0.788 nan 8.270 nan 0.000 0.430 13 H N -0.069 119.094 119.070 0.155 0.000 2.567 13 H HA 0.312 4.867 4.556 -0.001 0.000 0.345 13 H C -2.232 173.186 175.328 0.151 0.000 1.169 13 H CA -2.600 53.522 56.048 0.124 0.000 1.227 13 H CB 1.070 30.886 29.762 0.091 0.000 1.607 13 H HN 0.101 nan 8.280 nan 0.000 0.534 14 P HA -0.030 nan 4.420 nan 0.000 0.261 14 P C -0.551 176.874 177.300 0.209 0.000 1.173 14 P CA 0.131 63.353 63.100 0.203 0.000 0.760 14 P CB 0.231 32.016 31.700 0.142 0.000 0.783 15 A N 3.372 126.345 122.820 0.255 0.000 2.488 15 A HA 0.202 4.522 4.320 -0.001 0.000 0.249 15 A C 0.281 177.957 177.584 0.153 0.000 1.083 15 A CA 0.371 52.574 52.037 0.277 0.000 0.768 15 A CB -0.335 18.930 19.000 0.441 0.000 1.017 15 A HN 0.594 nan 8.150 nan 0.000 0.496 16 E N 2.148 122.409 120.200 0.102 0.000 2.287 16 E HA 0.205 4.554 4.350 -0.001 0.000 0.274 16 E C -1.216 175.397 176.600 0.023 0.000 0.896 16 E CA -0.805 55.625 56.400 0.051 0.000 0.788 16 E CB 0.859 30.574 29.700 0.025 0.000 1.244 16 E HN 0.737 nan 8.360 nan 0.000 0.408 17 N N 1.958 120.678 118.700 0.034 0.000 2.447 17 N HA 0.181 4.921 4.740 -0.001 0.000 0.263 17 N C 0.849 176.357 175.510 -0.004 0.000 1.226 17 N CA 1.566 54.632 53.050 0.027 0.000 0.906 17 N CB 1.213 39.725 38.487 0.041 0.000 1.060 17 N HN 0.876 nan 8.380 nan 0.000 0.468 18 G N 1.794 110.580 108.800 -0.024 0.000 2.284 18 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.230 18 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.230 18 G C 0.002 174.860 174.900 -0.069 0.000 1.021 18 G CA -0.153 44.925 45.100 -0.036 0.000 0.619 18 G HN 0.527 nan 8.290 nan 0.000 0.510 19 K N 1.864 122.213 120.400 -0.085 0.000 2.156 19 K HA 0.543 4.863 4.320 -0.001 0.000 0.271 19 K C 0.749 177.241 176.600 -0.179 0.000 0.995 19 K CA 0.224 56.448 56.287 -0.105 0.000 0.890 19 K CB 1.529 33.982 32.500 -0.077 0.000 1.073 19 K HN 0.475 nan 8.250 nan 0.000 0.454 20 S N 2.516 118.105 115.700 -0.184 0.000 2.568 20 S HA 0.123 4.593 4.470 -0.001 0.000 0.282 20 S C 0.106 174.542 174.600 -0.274 0.000 1.338 20 S CA -0.418 57.623 58.200 -0.264 0.000 1.045 20 S CB 0.634 63.709 63.200 -0.208 0.000 0.873 20 S HN 0.676 nan 8.310 nan 0.000 0.516 21 N N -0.172 118.277 118.700 -0.419 0.000 3.243 21 N HA 0.528 5.267 4.740 -0.001 0.000 0.280 21 N C -2.162 173.215 175.510 -0.220 0.000 1.545 21 N CA -0.813 52.106 53.050 -0.219 0.000 0.854 21 N CB 1.139 39.484 38.487 -0.237 0.000 1.612 21 N HN 0.615 nan 8.380 nan 0.000 0.577 22 F N 1.026 121.086 119.950 0.185 0.000 2.493 22 F HA 0.480 5.006 4.527 -0.001 0.000 0.329 22 F C -0.024 175.824 175.800 0.080 0.000 1.126 22 F CA -0.738 57.375 58.000 0.188 0.000 0.937 22 F CB 1.546 40.577 39.000 0.052 0.000 1.146 22 F HN 0.214 nan 8.300 nan 0.000 0.442 23 L N 5.193 126.392 121.223 -0.040 0.000 2.276 23 L HA 0.482 4.821 4.340 -0.001 0.000 0.286 23 L C -0.803 175.873 176.870 -0.323 0.000 1.061 23 L CA -0.061 54.409 54.840 -0.617 0.000 0.807 23 L CB 0.215 41.480 42.059 -1.323 0.000 1.177 23 L HN 0.465 nan 8.230 nan 0.000 0.429 24 N N 3.427 121.842 118.700 -0.475 0.000 2.314 24 N HA 0.424 5.164 4.740 -0.001 0.000 0.304 24 N C -1.465 173.818 175.510 -0.377 0.000 1.073 24 N CA -0.374 52.413 53.050 -0.439 0.000 0.822 24 N CB 1.874 39.849 38.487 -0.852 0.000 1.280 24 N HN 0.586 nan 8.380 nan 0.000 0.489 25 c N 3.217 121.779 118.600 -0.064 0.000 2.455 25 c HA 0.379 4.949 4.570 -0.001 0.000 0.321 25 c C -1.051 173.204 174.090 0.275 0.000 1.102 25 c CA -0.785 55.589 56.329 0.076 0.000 1.413 25 c CB -1.513 41.014 42.510 0.028 0.000 1.952 25 c HN 0.691 nan 8.230 nan 0.000 0.428 26 Y N 6.860 127.312 120.300 0.252 0.000 2.454 26 Y HA 0.539 5.088 4.550 -0.001 0.000 0.345 26 Y C 0.080 176.148 175.900 0.281 0.000 0.970 26 Y CA -0.448 57.850 58.100 0.331 0.000 1.204 26 Y CB 0.863 39.584 38.460 0.435 0.000 1.122 26 Y HN 0.631 nan 8.280 nan 0.000 0.514 27 V N 3.751 123.629 119.914 -0.060 0.000 2.427 27 V HA 0.881 5.001 4.120 -0.001 0.000 0.286 27 V C -0.357 175.726 176.094 -0.018 0.000 1.034 27 V CA -0.221 62.044 62.300 -0.059 0.000 0.893 27 V CB 0.705 32.462 31.823 -0.110 0.000 0.982 27 V HN 0.800 nan 8.190 nan 0.000 0.452 28 S N 1.836 117.583 115.700 0.078 0.000 2.607 28 S HA 0.832 5.301 4.470 -0.001 0.000 0.273 28 S C 0.524 175.270 174.600 0.243 0.000 1.148 28 S CA -0.056 58.230 58.200 0.144 0.000 0.833 28 S CB 1.312 64.446 63.200 -0.110 0.000 1.130 28 S HN 2.611 nan 8.310 nan 0.000 0.470 29 G N 0.489 109.378 108.800 0.147 0.000 2.160 29 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.251 29 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.251 29 G C -0.283 174.719 174.900 0.170 0.000 1.008 29 G CA 0.520 45.692 45.100 0.121 0.000 0.724 29 G HN 1.704 nan 8.290 nan 0.000 0.514 30 F N -0.641 119.383 119.950 0.123 0.000 2.470 30 F HA 0.902 5.429 4.527 -0.001 0.000 0.329 30 F C -0.028 175.967 175.800 0.325 0.000 1.072 30 F CA -1.957 56.091 58.000 0.080 0.000 0.989 30 F CB 1.553 40.456 39.000 -0.161 0.000 1.193 30 F HN 0.164 nan 8.300 nan 0.000 0.481 31 H N 1.708 121.016 119.070 0.397 0.000 3.099 31 H HA 0.360 4.916 4.556 -0.001 0.000 0.342 31 H C -3.026 172.570 175.328 0.447 0.000 1.054 31 H CA -1.615 54.687 56.048 0.424 0.000 1.328 31 H CB 2.997 32.906 29.762 0.246 0.000 1.876 31 H HN 0.432 nan 8.280 nan 0.000 0.495 32 P HA 0.060 nan 4.420 nan 0.000 0.277 32 P C 0.787 178.137 177.300 0.084 0.000 1.276 32 P CA -0.129 63.031 63.100 0.100 0.000 0.788 32 P CB 0.753 32.487 31.700 0.057 0.000 1.114 33 S N -2.272 113.158 115.700 -0.449 0.000 2.453 33 S HA -0.093 4.377 4.470 -0.001 0.000 0.231 33 S C 0.724 175.300 174.600 -0.040 0.000 1.005 33 S CA 0.564 58.403 58.200 -0.603 0.000 0.949 33 S CB -1.049 61.306 63.200 -1.408 0.000 0.774 33 S HN 0.437 nan 8.310 nan 0.000 0.510 34 D N 1.357 121.714 120.400 -0.072 0.000 2.389 34 D HA 0.343 4.983 4.640 -0.001 0.000 0.263 34 D C -0.673 175.603 176.300 -0.040 0.000 1.255 34 D CA 0.306 54.262 54.000 -0.072 0.000 0.914 34 D CB -0.131 40.602 40.800 -0.112 0.000 1.116 34 D HN 0.465 nan 8.370 nan 0.000 0.502 35 I N 2.435 122.971 120.570 -0.056 0.000 2.752 35 I HA 0.272 4.441 4.170 -0.001 0.000 0.295 35 I C -1.119 174.911 176.117 -0.145 0.000 1.219 35 I CA -0.731 60.503 61.300 -0.111 0.000 1.030 35 I CB 1.768 39.559 38.000 -0.349 0.000 1.259 35 I HN 0.199 nan 8.210 nan 0.000 0.423 36 E N 6.179 126.280 120.200 -0.166 0.000 2.102 36 E HA 0.474 4.823 4.350 -0.001 0.000 0.263 36 E C -1.423 175.014 176.600 -0.271 0.000 0.894 36 E CA -0.530 55.764 56.400 -0.177 0.000 0.746 36 E CB 2.182 31.809 29.700 -0.121 0.000 1.129 36 E HN 0.234 nan 8.360 nan 0.000 0.416 37 V N 3.664 123.318 119.914 -0.433 0.000 2.448 37 V HA 0.369 4.488 4.120 -0.001 0.000 0.295 37 V C -0.503 175.307 176.094 -0.473 0.000 1.025 37 V CA -0.808 61.112 62.300 -0.633 0.000 0.859 37 V CB 1.803 32.829 31.823 -1.330 0.000 0.988 37 V HN 0.627 nan 8.190 nan 0.000 0.431 38 D N 3.926 124.156 120.400 -0.284 0.000 2.738 38 D HA 0.568 5.207 4.640 -0.001 0.000 0.237 38 D C -0.775 175.459 176.300 -0.110 0.000 1.123 38 D CA -0.337 53.573 54.000 -0.151 0.000 0.856 38 D CB 2.949 43.692 40.800 -0.095 0.000 1.552 38 D HN 0.290 nan 8.370 nan 0.000 0.480 39 L N 1.721 122.910 121.223 -0.057 0.000 2.289 39 L HA 0.464 4.804 4.340 -0.001 0.000 0.285 39 L C -0.273 176.592 176.870 -0.009 0.000 1.049 39 L CA -0.589 54.230 54.840 -0.035 0.000 0.804 39 L CB 1.024 43.064 42.059 -0.033 0.000 1.195 39 L HN 0.117 nan 8.230 nan 0.000 0.428 40 L N 3.849 125.075 121.223 0.005 0.000 2.334 40 L HA 0.560 4.899 4.340 -0.001 0.000 0.273 40 L C -0.258 176.603 176.870 -0.015 0.000 1.013 40 L CA -0.620 54.218 54.840 -0.004 0.000 0.816 40 L CB 1.840 43.890 42.059 -0.014 0.000 1.278 40 L HN 0.485 nan 8.230 nan 0.000 0.431 41 K N 2.828 123.174 120.400 -0.090 0.000 2.604 41 K HA 0.261 4.581 4.320 -0.001 0.000 0.247 41 K C -0.617 175.858 176.600 -0.207 0.000 0.956 41 K CA -0.452 55.666 56.287 -0.281 0.000 0.896 41 K CB 0.578 32.953 32.500 -0.209 0.000 1.131 41 K HN 0.652 nan 8.250 nan 0.000 0.440 42 N N 2.986 121.555 118.700 -0.218 0.000 2.735 42 N HA -0.219 4.521 4.740 -0.001 0.000 0.248 42 N C 0.560 176.028 175.510 -0.070 0.000 1.083 42 N CA 1.599 54.577 53.050 -0.120 0.000 0.703 42 N CB -1.203 37.220 38.487 -0.107 0.000 1.005 42 N HN 1.109 nan 8.380 nan 0.000 0.550 43 G N -0.674 108.090 108.800 -0.059 0.000 2.241 43 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.244 43 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.244 43 G C -0.180 174.699 174.900 -0.034 0.000 0.998 43 G CA 0.521 45.599 45.100 -0.037 0.000 0.621 43 G HN 0.606 nan 8.290 nan 0.000 0.519 44 E N 0.764 120.940 120.200 -0.041 0.000 2.249 44 E HA 0.488 4.838 4.350 -0.001 0.000 0.280 44 E C 0.547 177.132 176.600 -0.024 0.000 1.016 44 E CA -0.879 55.503 56.400 -0.030 0.000 0.830 44 E CB 0.511 30.195 29.700 -0.028 0.000 1.081 44 E HN 0.335 nan 8.360 nan 0.000 0.395 45 R N 4.595 125.085 120.500 -0.017 0.000 2.401 45 R HA 0.140 4.480 4.340 -0.001 0.000 0.299 45 R C -0.319 175.981 176.300 -0.000 0.000 1.064 45 R CA -0.210 55.882 56.100 -0.013 0.000 1.000 45 R CB 0.292 30.583 30.300 -0.015 0.000 0.973 45 R HN 0.512 nan 8.270 nan 0.000 0.438 46 I N 4.687 125.262 120.570 0.009 0.000 2.416 46 I HA -0.023 4.146 4.170 -0.001 0.000 0.288 46 I C 1.341 177.470 176.117 0.021 0.000 1.051 46 I CA -0.193 61.122 61.300 0.025 0.000 1.375 46 I CB 1.416 39.441 38.000 0.043 0.000 1.407 46 I HN 0.663 nan 8.210 nan 0.000 0.516 47 E N 4.806 125.019 120.200 0.022 0.000 2.046 47 E HA -0.080 4.270 4.350 -0.001 0.000 0.190 47 E C 0.526 177.139 176.600 0.022 0.000 0.982 47 E CA 1.154 57.565 56.400 0.020 0.000 0.800 47 E CB 0.040 29.750 29.700 0.017 0.000 0.756 47 E HN 0.484 nan 8.360 nan 0.000 0.449 48 K N 1.619 122.034 120.400 0.024 0.000 2.449 48 K HA 0.186 4.505 4.320 -0.001 0.000 0.237 48 K C -0.714 175.893 176.600 0.012 0.000 1.265 48 K CA -0.107 56.192 56.287 0.020 0.000 1.193 48 K CB 0.314 32.831 32.500 0.029 0.000 1.515 48 K HN -0.154 nan 8.250 nan 0.000 0.259 49 V N 1.921 121.838 119.914 0.006 0.000 2.417 49 V HA 0.195 4.314 4.120 -0.001 0.000 0.291 49 V C -0.109 175.939 176.094 -0.076 0.000 1.024 49 V CA -0.816 61.477 62.300 -0.011 0.000 0.861 49 V CB 1.556 33.417 31.823 0.064 0.000 0.985 49 V HN 0.463 nan 8.190 nan 0.000 0.436 50 E N 4.183 124.200 120.200 -0.305 0.000 2.195 50 E HA 0.499 4.849 4.350 -0.001 0.000 0.271 50 E C -0.954 175.237 176.600 -0.682 0.000 0.923 50 E CA -0.719 55.386 56.400 -0.492 0.000 0.790 50 E CB 1.765 31.104 29.700 -0.602 0.000 1.155 50 E HN 0.873 nan 8.360 nan 0.000 0.402 51 H N -0.365 118.364 119.070 -0.570 0.000 2.616 51 H HA 0.461 5.016 4.556 -0.001 0.000 0.353 51 H C -0.251 174.897 175.328 -0.299 0.000 1.170 51 H CA -1.038 54.604 56.048 -0.678 0.000 1.212 51 H CB 1.212 30.249 29.762 -1.208 0.000 1.653 51 H HN 0.504 nan 8.280 nan 0.000 0.537 52 S N 1.351 117.016 115.700 -0.058 0.000 2.634 52 S HA 0.059 4.529 4.470 -0.001 0.000 0.261 52 S C -0.122 174.496 174.600 0.030 0.000 1.271 52 S CA -0.811 57.415 58.200 0.043 0.000 0.985 52 S CB 0.533 63.830 63.200 0.161 0.000 0.968 52 S HN 0.647 nan 8.310 nan 0.000 0.568 53 D N 0.894 121.309 120.400 0.025 0.000 2.308 53 D HA 0.209 4.848 4.640 -0.001 0.000 0.251 53 D C -0.019 176.294 176.300 0.021 0.000 1.127 53 D CA -0.330 53.686 54.000 0.027 0.000 0.876 53 D CB 0.812 41.616 40.800 0.006 0.000 1.176 53 D HN 0.477 nan 8.370 nan 0.000 0.446 54 L N 2.303 123.552 121.223 0.043 0.000 2.559 54 L HA 0.053 4.392 4.340 -0.001 0.000 0.274 54 L C 0.136 176.994 176.870 -0.019 0.000 1.205 54 L CA 1.020 55.881 54.840 0.035 0.000 0.907 54 L CB 0.238 42.338 42.059 0.069 0.000 1.153 54 L HN 0.253 nan 8.230 nan 0.000 0.490 55 S N 4.075 119.647 115.700 -0.214 0.000 2.651 55 S HA 0.864 5.334 4.470 -0.001 0.000 0.279 55 S C -1.105 173.197 174.600 -0.496 0.000 1.148 55 S CA -0.603 57.339 58.200 -0.430 0.000 0.837 55 S CB 0.942 63.788 63.200 -0.589 0.000 1.138 55 S HN 0.504 nan 8.310 nan 0.000 0.478 56 F N -0.268 119.520 119.950 -0.269 0.000 2.613 56 F HA 0.819 5.346 4.527 -0.000 0.000 0.310 56 F C 0.018 175.892 175.800 0.122 0.000 1.085 56 F CA -0.924 57.002 58.000 -0.124 0.000 0.945 56 F CB 0.893 39.674 39.000 -0.366 0.000 1.298 56 F HN 0.405 nan 8.300 nan 0.000 0.455 57 S N 0.798 116.698 115.700 0.333 0.000 2.640 57 S HA 0.232 4.702 4.470 -0.001 0.000 0.262 57 S C 1.093 175.675 174.600 -0.031 0.000 1.232 57 S CA -0.757 57.517 58.200 0.123 0.000 0.988 57 S CB 0.780 64.018 63.200 0.064 0.000 1.034 57 S HN 0.728 nan 8.310 nan 0.000 0.569 58 K N 1.048 121.359 120.400 -0.148 0.000 2.147 58 K HA -0.110 4.209 4.320 -0.001 0.000 0.205 58 K C 1.016 177.315 176.600 -0.502 0.000 1.049 58 K CA 1.382 57.476 56.287 -0.323 0.000 0.936 58 K CB -0.206 32.165 32.500 -0.215 0.000 0.722 58 K HN 0.621 nan 8.250 nan 0.000 0.446 59 D N -1.075 119.165 120.400 -0.266 0.000 2.323 59 D HA -0.125 4.515 4.640 -0.001 0.000 0.239 59 D C -0.368 175.905 176.300 -0.046 0.000 1.129 59 D CA -0.026 53.873 54.000 -0.168 0.000 0.865 59 D CB -0.504 40.275 40.800 -0.034 0.000 0.913 59 D HN 0.317 nan 8.370 nan 0.000 0.517 60 W N 0.701 121.978 121.300 -0.039 0.000 2.869 60 W HA -0.262 4.398 4.660 0.000 0.000 0.285 60 W C 0.153 176.477 176.519 -0.324 0.000 1.098 60 W CA 0.454 57.652 57.345 -0.245 0.000 0.571 60 W CB -2.665 26.610 29.460 -0.309 0.000 2.131 60 W HN 0.191 nan 8.180 nan 0.000 1.367 61 S N 0.287 115.985 115.700 -0.004 0.000 2.513 61 S HA 0.642 5.112 4.470 -0.001 0.000 0.276 61 S C -0.147 174.364 174.600 -0.148 0.000 1.254 61 S CA -0.874 57.299 58.200 -0.045 0.000 1.053 61 S CB 0.710 63.935 63.200 0.042 0.000 0.958 61 S HN 0.067 nan 8.310 nan 0.000 0.491 62 F N 2.317 122.102 119.950 -0.276 0.000 2.450 62 F HA 0.444 4.971 4.527 -0.001 0.000 0.339 62 F C 0.392 175.902 175.800 -0.483 0.000 1.146 62 F CA -0.354 57.349 58.000 -0.495 0.000 1.267 62 F CB 0.432 38.875 39.000 -0.929 0.000 1.178 62 F HN 0.751 nan 8.300 nan 0.000 0.585 63 Y N -0.092 120.212 120.300 0.006 0.000 2.504 63 Y HA 0.810 5.359 4.550 -0.001 0.000 0.344 63 Y C -1.975 174.079 175.900 0.257 0.000 1.023 63 Y CA -1.693 56.472 58.100 0.108 0.000 1.020 63 Y CB 1.019 39.501 38.460 0.036 0.000 1.282 63 Y HN 0.461 nan 8.280 nan 0.000 0.454 64 L N 4.106 125.584 121.223 0.425 0.000 2.409 64 L HA 0.569 4.908 4.340 -0.001 0.000 0.262 64 L C -1.591 175.537 176.870 0.429 0.000 0.992 64 L CA -1.148 53.919 54.840 0.378 0.000 0.817 64 L CB 2.590 44.899 42.059 0.417 0.000 1.350 64 L HN 0.763 nan 8.230 nan 0.000 0.411 65 L N 2.460 123.923 121.223 0.400 0.000 2.316 65 L HA 0.503 4.843 4.340 -0.001 0.000 0.280 65 L C -1.414 175.641 176.870 0.309 0.000 1.006 65 L CA 0.044 55.161 54.840 0.463 0.000 0.836 65 L CB 0.728 43.069 42.059 0.470 0.000 1.221 65 L HN 0.264 nan 8.230 nan 0.000 0.418 66 Y N 5.533 125.968 120.300 0.225 0.000 2.330 66 Y HA 0.571 5.120 4.550 -0.001 0.000 0.336 66 Y C -0.495 175.479 175.900 0.124 0.000 1.036 66 Y CA -0.166 57.998 58.100 0.106 0.000 1.125 66 Y CB 1.138 39.618 38.460 0.035 0.000 1.194 66 Y HN 0.587 nan 8.280 nan 0.000 0.469 67 Y N -0.500 119.875 120.300 0.125 0.000 2.562 67 Y HA 0.811 5.361 4.550 -0.001 0.000 0.345 67 Y C -0.883 175.082 175.900 0.109 0.000 1.045 67 Y CA -1.224 56.918 58.100 0.071 0.000 1.028 67 Y CB 1.981 40.467 38.460 0.044 0.000 1.297 67 Y HN 0.495 nan 8.280 nan 0.000 0.463 68 T N 1.116 115.837 114.554 0.278 0.000 2.923 68 T HA 0.238 4.588 4.350 -0.001 0.000 0.311 68 T C -1.769 173.052 174.700 0.202 0.000 1.183 68 T CA -0.695 61.531 62.100 0.209 0.000 1.020 68 T CB 1.661 70.563 68.868 0.057 0.000 1.165 68 T HN 0.888 nan 8.240 nan 0.000 0.482 69 E N 2.929 123.158 120.200 0.049 0.000 2.316 69 E HA 0.510 4.859 4.350 -0.001 0.000 0.275 69 E C -1.002 175.556 176.600 -0.070 0.000 1.029 69 E CA -0.427 55.755 56.400 -0.363 0.000 0.871 69 E CB 0.364 29.776 29.700 -0.480 0.000 1.022 69 E HN 0.448 nan 8.360 nan 0.000 0.418 70 F N 0.614 120.339 119.950 -0.375 0.000 2.645 70 F HA 0.466 4.992 4.527 -0.001 0.000 0.310 70 F C -1.367 174.293 175.800 -0.232 0.000 1.102 70 F CA -1.133 56.711 58.000 -0.260 0.000 0.952 70 F CB 1.409 40.201 39.000 -0.346 0.000 1.326 70 F HN 0.054 nan 8.300 nan 0.000 0.456 71 T N 4.359 118.671 114.554 -0.403 0.000 2.874 71 T HA 0.420 4.769 4.350 -0.001 0.000 0.321 71 T C -2.741 171.743 174.700 -0.361 0.000 1.075 71 T CA -1.143 60.687 62.100 -0.450 0.000 0.966 71 T CB 0.769 69.532 68.868 -0.175 0.000 1.001 71 T HN 0.432 nan 8.240 nan 0.000 0.476 72 P HA 0.263 nan 4.420 nan 0.000 0.268 72 P C -0.192 177.173 177.300 0.108 0.000 1.205 72 P CA 0.008 63.075 63.100 -0.055 0.000 0.771 72 P CB 0.988 32.689 31.700 0.002 0.000 0.858 73 T N -0.596 114.114 114.554 0.260 0.000 2.778 73 T HA 0.143 4.493 4.350 -0.001 0.000 0.293 73 T C 0.939 175.748 174.700 0.182 0.000 1.144 73 T CA -0.480 61.724 62.100 0.173 0.000 1.010 73 T CB 1.460 70.410 68.868 0.138 0.000 1.325 73 T HN 0.456 nan 8.240 nan 0.000 0.515 74 E N 0.145 120.413 120.200 0.113 0.000 2.072 74 E HA -0.023 4.326 4.350 -0.001 0.000 0.191 74 E C 1.348 177.999 176.600 0.086 0.000 0.985 74 E CA 1.198 57.648 56.400 0.085 0.000 0.801 74 E CB 0.090 29.822 29.700 0.053 0.000 0.750 74 E HN 0.461 nan 8.360 nan 0.000 0.452 75 K N 0.072 120.522 120.400 0.083 0.000 2.352 75 K HA 0.063 4.382 4.320 -0.001 0.000 0.194 75 K C -0.318 176.318 176.600 0.060 0.000 1.038 75 K CA -0.063 56.260 56.287 0.059 0.000 1.023 75 K CB 0.532 33.056 32.500 0.040 0.000 0.840 75 K HN 0.020 nan 8.250 nan 0.000 0.519 76 D N 2.147 122.607 120.400 0.099 0.000 2.304 76 D HA 0.104 4.744 4.640 -0.001 0.000 0.250 76 D C -0.430 175.905 176.300 0.058 0.000 1.107 76 D CA 0.197 54.219 54.000 0.037 0.000 0.885 76 D CB 1.090 41.920 40.800 0.050 0.000 1.192 76 D HN 0.015 nan 8.370 nan 0.000 0.436 77 E N 1.228 121.375 120.200 -0.089 0.000 2.179 77 E HA 0.356 4.706 4.350 -0.001 0.000 0.275 77 E C -0.839 175.653 176.600 -0.179 0.000 0.945 77 E CA -0.679 55.721 56.400 -0.000 0.000 0.792 77 E CB 1.373 31.078 29.700 0.007 0.000 1.125 77 E HN 0.340 nan 8.360 nan 0.000 0.397 78 Y N 0.505 120.943 120.300 0.231 0.000 2.409 78 Y HA 0.648 5.197 4.550 -0.001 0.000 0.343 78 Y C 0.036 176.024 175.900 0.146 0.000 0.973 78 Y CA -0.684 57.504 58.100 0.146 0.000 1.064 78 Y CB 2.220 40.718 38.460 0.063 0.000 1.207 78 Y HN 0.583 nan 8.280 nan 0.000 0.452 79 A N 0.955 123.885 122.820 0.184 0.000 2.593 79 A HA 0.730 5.050 4.320 -0.001 0.000 0.290 79 A C -1.821 175.795 177.584 0.054 0.000 1.126 79 A CA -0.751 51.360 52.037 0.123 0.000 0.695 79 A CB 1.301 20.348 19.000 0.078 0.000 1.290 79 A HN 0.814 nan 8.150 nan 0.000 0.414 80 c N 0.746 119.366 118.600 0.034 0.000 2.340 80 c HA 0.778 5.348 4.570 -0.001 0.000 0.323 80 c C 0.025 174.093 174.090 -0.038 0.000 1.260 80 c CA -0.485 55.833 56.329 -0.018 0.000 1.464 80 c CB 0.118 42.617 42.510 -0.020 0.000 2.156 80 c HN 0.871 nan 8.230 nan 0.000 0.476 81 R N 4.628 125.087 120.500 -0.069 0.000 2.255 81 R HA 0.739 5.079 4.340 -0.001 0.000 0.326 81 R C -1.443 174.781 176.300 -0.125 0.000 0.986 81 R CA -0.244 55.811 56.100 -0.076 0.000 0.847 81 R CB 1.030 31.291 30.300 -0.064 0.000 1.111 81 R HN 0.662 nan 8.270 nan 0.000 0.452 82 V N 4.899 124.745 119.914 -0.114 0.000 2.531 82 V HA 0.363 4.483 4.120 -0.001 0.000 0.301 82 V C -0.470 175.563 176.094 -0.102 0.000 1.034 82 V CA -0.913 61.296 62.300 -0.152 0.000 0.865 82 V CB 1.752 33.473 31.823 -0.169 0.000 0.995 82 V HN 0.830 nan 8.190 nan 0.000 0.424 83 N N 2.745 121.383 118.700 -0.103 0.000 2.269 83 N HA 0.527 5.267 4.740 -0.001 0.000 0.304 83 N C -1.544 173.968 175.510 0.003 0.000 1.072 83 N CA -0.452 52.569 53.050 -0.049 0.000 0.802 83 N CB 1.868 40.320 38.487 -0.058 0.000 1.348 83 N HN 0.894 nan 8.380 nan 0.000 0.484 84 H N 0.982 119.998 119.070 -0.091 0.000 2.990 84 H HA 0.125 4.680 4.556 -0.001 0.000 0.336 84 H C 0.847 176.156 175.328 -0.031 0.000 1.306 84 H CA -0.475 55.529 56.048 -0.073 0.000 1.118 84 H CB 1.840 31.559 29.762 -0.072 0.000 1.856 84 H HN 0.318 nan 8.280 nan 0.000 0.538 85 V N -0.291 119.388 119.914 -0.391 0.000 2.667 85 V HA -0.134 3.986 4.120 -0.001 0.000 0.252 85 V C 2.035 178.136 176.094 0.012 0.000 1.065 85 V CA 2.143 64.339 62.300 -0.174 0.000 1.083 85 V CB -1.366 30.326 31.823 -0.218 0.000 0.692 85 V HN 0.815 nan 8.190 nan 0.000 0.468 86 T N -0.812 113.855 114.554 0.187 0.000 2.904 86 T HA 0.147 4.496 4.350 -0.001 0.000 0.267 86 T C 0.816 175.586 174.700 0.117 0.000 1.059 86 T CA 0.409 62.620 62.100 0.184 0.000 1.137 86 T CB -0.664 68.357 68.868 0.254 0.000 0.879 86 T HN 0.431 nan 8.240 nan 0.000 0.467 87 L N 2.293 123.589 121.223 0.122 0.000 2.360 87 L HA 0.306 4.645 4.340 -0.001 0.000 0.276 87 L C 1.801 178.692 176.870 0.035 0.000 1.121 87 L CA -0.417 54.462 54.840 0.065 0.000 0.845 87 L CB 1.192 43.285 42.059 0.057 0.000 1.143 87 L HN 0.144 nan 8.230 nan 0.000 0.452 88 S N 2.369 118.083 115.700 0.024 0.000 2.428 88 S HA 0.018 4.488 4.470 -0.001 0.000 0.230 88 S C 0.593 175.195 174.600 0.004 0.000 1.014 88 S CA 0.864 59.072 58.200 0.012 0.000 0.957 88 S CB 0.199 63.407 63.200 0.012 0.000 0.784 88 S HN 0.703 nan 8.310 nan 0.000 0.499 89 Q N 0.889 120.692 119.800 0.004 0.000 2.423 89 Q HA 0.425 4.765 4.340 -0.001 0.000 0.278 89 Q C -2.882 173.114 176.000 -0.007 0.000 1.097 89 Q CA -2.565 53.237 55.803 -0.003 0.000 0.809 89 Q CB 1.976 30.712 28.738 -0.002 0.000 1.391 89 Q HN 0.135 nan 8.270 nan 0.000 0.428 90 P HA -0.040 nan 4.420 nan 0.000 0.264 90 P C -0.971 176.315 177.300 -0.022 0.000 1.229 90 P CA 0.261 63.346 63.100 -0.026 0.000 0.780 90 P CB 0.346 32.026 31.700 -0.034 0.000 0.808 91 K N 4.370 124.756 120.400 -0.023 0.000 2.322 91 K HA 0.278 4.598 4.320 -0.001 0.000 0.283 91 K C -0.279 176.310 176.600 -0.019 0.000 1.042 91 K CA -0.467 55.810 56.287 -0.016 0.000 0.958 91 K CB 0.164 32.657 32.500 -0.013 0.000 0.984 91 K HN 0.416 nan 8.250 nan 0.000 0.473 92 I N 4.637 125.204 120.570 -0.006 0.000 2.362 92 I HA 0.219 4.389 4.170 -0.001 0.000 0.289 92 I C -0.797 175.332 176.117 0.020 0.000 0.994 92 I CA -1.088 60.213 61.300 0.001 0.000 1.158 92 I CB 1.861 39.862 38.000 0.002 0.000 1.315 92 I HN 0.209 nan 8.210 nan 0.000 0.451 93 V N 6.443 126.376 119.914 0.033 0.000 2.409 93 V HA 0.337 4.457 4.120 -0.001 0.000 0.291 93 V C 0.118 176.268 176.094 0.094 0.000 1.020 93 V CA -0.963 61.373 62.300 0.060 0.000 0.848 93 V CB 1.535 33.399 31.823 0.069 0.000 0.990 93 V HN 0.639 nan 8.190 nan 0.000 0.430 94 K N 2.889 123.350 120.400 0.101 0.000 2.202 94 K HA 0.216 4.536 4.320 -0.001 0.000 0.264 94 K C -0.648 176.083 176.600 0.219 0.000 1.010 94 K CA -0.447 55.925 56.287 0.142 0.000 0.940 94 K CB 1.225 33.782 32.500 0.095 0.000 0.983 94 K HN 0.696 nan 8.250 nan 0.000 0.475 95 W N 3.560 124.907 121.300 0.077 0.000 2.358 95 W HA 0.116 4.776 4.660 -0.001 0.000 0.307 95 W C -0.816 175.762 176.519 0.098 0.000 1.203 95 W CA -0.486 56.912 57.345 0.089 0.000 1.279 95 W CB 0.394 29.902 29.460 0.080 0.000 1.264 95 W HN 0.434 nan 8.180 nan 0.000 0.474 96 D N 5.314 125.572 120.400 -0.237 0.000 2.460 96 D HA 0.164 4.804 4.640 -0.001 0.000 0.232 96 D C 1.489 177.502 176.300 -0.478 0.000 1.079 96 D CA -0.396 53.387 54.000 -0.361 0.000 0.864 96 D CB 0.929 41.657 40.800 -0.121 0.000 1.048 96 D HN 0.604 nan 8.370 nan 0.000 0.523 97 R N 2.117 122.145 120.500 -0.787 0.000 2.148 97 R HA -0.011 4.329 4.340 -0.001 0.000 0.223 97 R C 0.130 176.333 176.300 -0.163 0.000 1.088 97 R CA 0.856 56.681 56.100 -0.459 0.000 0.985 97 R CB 0.049 30.029 30.300 -0.532 0.000 0.880 97 R HN 0.215 nan 8.270 nan 0.000 0.451 98 D N 0.675 120.975 120.400 -0.168 0.000 2.340 98 D HA 0.014 4.654 4.640 -0.001 0.000 0.220 98 D C 0.801 177.073 176.300 -0.048 0.000 1.039 98 D CA 0.168 54.119 54.000 -0.082 0.000 0.866 98 D CB 0.110 40.862 40.800 -0.080 0.000 0.913 98 D HN 0.311 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.573 119.600 -0.045 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 99 M CB 0.000 32.603 32.600 0.005 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411