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 3cii_1_B 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 0.000 176.278 176.300 -0.037 0.000 1.140 0 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 0 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 1 I N 3.133 123.648 120.570 -0.091 0.000 2.519 1 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 1 I C 0.093 176.220 176.117 0.015 0.000 1.047 1 I CA -0.165 61.086 61.300 -0.081 0.000 1.381 1 I CB 1.264 39.144 38.000 -0.200 0.000 1.417 1 I HN 0.590 nan 8.210 nan 0.000 0.540 2 Q N 6.548 126.387 119.800 0.066 0.000 2.394 2 Q HA 0.409 4.749 4.340 -0.000 0.000 0.261 2 Q C -0.821 175.275 176.000 0.161 0.000 1.023 2 Q CA -0.590 55.305 55.803 0.154 0.000 0.720 2 Q CB 2.119 30.938 28.738 0.134 0.000 1.241 2 Q HN 0.519 nan 8.270 nan 0.000 0.483 3 R N 0.666 121.291 120.500 0.208 0.000 2.457 3 R HA 0.437 4.777 4.340 -0.000 0.000 0.284 3 R C -0.399 176.009 176.300 0.179 0.000 1.024 3 R CA -0.142 56.056 56.100 0.164 0.000 1.025 3 R CB 1.258 31.641 30.300 0.138 0.000 1.063 3 R HN 0.343 nan 8.270 nan 0.000 0.493 4 T N 4.893 119.516 114.554 0.115 0.000 2.837 4 T HA 0.295 4.645 4.350 -0.000 0.000 0.285 4 T C -2.307 172.419 174.700 0.043 0.000 0.984 4 T CA -1.332 60.806 62.100 0.064 0.000 1.049 4 T CB 1.437 70.342 68.868 0.062 0.000 0.947 4 T HN 0.410 nan 8.240 nan 0.000 0.472 5 P HA 0.310 nan 4.420 nan 0.000 0.280 5 P C -0.963 176.340 177.300 0.004 0.000 1.244 5 P CA -0.674 62.405 63.100 -0.034 0.000 0.784 5 P CB 0.808 32.280 31.700 -0.380 0.000 0.913 6 K N 3.742 124.181 120.400 0.064 0.000 2.293 6 K HA 0.478 4.798 4.320 -0.000 0.000 0.267 6 K C -0.119 176.522 176.600 0.068 0.000 1.010 6 K CA -0.601 55.724 56.287 0.064 0.000 0.875 6 K CB 0.940 33.490 32.500 0.083 0.000 1.106 6 K HN 0.453 nan 8.250 nan 0.000 0.450 7 I N 2.914 123.525 120.570 0.069 0.000 2.321 7 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 7 I C -0.015 176.199 176.117 0.162 0.000 0.998 7 I CA -0.622 60.734 61.300 0.093 0.000 1.227 7 I CB 1.168 39.200 38.000 0.052 0.000 1.368 7 I HN 0.324 nan 8.210 nan 0.000 0.466 8 Q N 5.821 125.777 119.800 0.261 0.000 2.325 8 Q HA 0.567 4.907 4.340 -0.000 0.000 0.270 8 Q C -1.242 175.036 176.000 0.463 0.000 1.020 8 Q CA -0.772 55.229 55.803 0.329 0.000 0.785 8 Q CB 3.295 32.224 28.738 0.319 0.000 1.259 8 Q HN 0.449 nan 8.270 nan 0.000 0.452 9 V N 4.106 124.270 119.914 0.417 0.000 2.448 9 V HA 0.575 4.695 4.120 -0.000 0.000 0.295 9 V C -0.958 175.462 176.094 0.542 0.000 1.025 9 V CA -0.718 61.808 62.300 0.377 0.000 0.859 9 V CB 0.341 32.331 31.823 0.277 0.000 0.988 9 V HN 0.718 nan 8.190 nan 0.000 0.431 10 Y N 1.525 121.894 120.300 0.115 0.000 2.689 10 Y HA 0.787 5.337 4.550 -0.000 0.000 0.333 10 Y C -0.302 175.501 175.900 -0.161 0.000 1.208 10 Y CA -1.575 56.601 58.100 0.128 0.000 1.055 10 Y CB 1.028 39.587 38.460 0.166 0.000 1.304 10 Y HN 0.516 nan 8.280 nan 0.000 0.455 11 S N 0.748 116.494 115.700 0.077 0.000 2.508 11 S HA 0.446 4.916 4.470 -0.000 0.000 0.284 11 S C 0.659 175.347 174.600 0.146 0.000 1.192 11 S CA -0.813 57.374 58.200 -0.022 0.000 1.070 11 S CB 2.160 65.456 63.200 0.161 0.000 1.004 11 S HN 0.920 nan 8.310 nan 0.000 0.493 12 R N 0.822 121.374 120.500 0.087 0.000 2.096 12 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 12 R C -0.128 176.075 176.300 -0.163 0.000 1.127 12 R CA 1.391 57.490 56.100 -0.001 0.000 0.968 12 R CB -0.062 30.238 30.300 0.001 0.000 0.861 12 R HN 0.816 nan 8.270 nan 0.000 0.440 13 H N -1.053 118.087 119.070 0.116 0.000 2.710 13 H HA 0.333 4.889 4.556 -0.000 0.000 0.361 13 H C -2.350 173.057 175.328 0.133 0.000 1.175 13 H CA -2.375 53.731 56.048 0.097 0.000 1.206 13 H CB 1.131 30.933 29.762 0.067 0.000 1.750 13 H HN -0.015 nan 8.280 nan 0.000 0.553 14 P HA -0.027 nan 4.420 nan 0.000 0.261 14 P C -0.668 176.756 177.300 0.207 0.000 1.173 14 P CA 0.097 63.314 63.100 0.195 0.000 0.760 14 P CB 0.130 31.913 31.700 0.139 0.000 0.783 15 A N 4.241 127.213 122.820 0.254 0.000 2.770 15 A HA 0.042 4.362 4.320 -0.000 0.000 0.292 15 A C 0.545 178.229 177.584 0.167 0.000 1.604 15 A CA 0.048 52.258 52.037 0.288 0.000 1.271 15 A CB -0.836 18.450 19.000 0.475 0.000 1.075 15 A HN 0.486 nan 8.150 nan 0.000 0.573 16 E N 1.880 122.140 120.200 0.100 0.000 2.197 16 E HA 0.189 4.539 4.350 -0.000 0.000 0.281 16 E C -0.647 175.962 176.600 0.015 0.000 0.995 16 E CA -0.821 55.609 56.400 0.051 0.000 0.808 16 E CB 0.898 30.616 29.700 0.029 0.000 1.093 16 E HN 0.659 nan 8.360 nan 0.000 0.394 17 N N 0.736 119.448 118.700 0.020 0.000 2.525 17 N HA 0.196 4.936 4.740 -0.000 0.000 0.271 17 N C 0.981 176.479 175.510 -0.020 0.000 1.194 17 N CA 1.022 54.075 53.050 0.005 0.000 0.964 17 N CB 1.142 39.644 38.487 0.025 0.000 1.126 17 N HN 0.783 nan 8.380 nan 0.000 0.452 18 G N 0.573 109.350 108.800 -0.038 0.000 2.550 18 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.233 18 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.233 18 G C 0.376 175.241 174.900 -0.059 0.000 1.170 18 G CA 0.514 45.591 45.100 -0.038 0.000 0.693 18 G HN 0.637 nan 8.290 nan 0.000 0.512 19 K N 1.302 121.663 120.400 -0.064 0.000 2.126 19 K HA 0.568 4.888 4.320 -0.000 0.000 0.257 19 K C 0.754 177.290 176.600 -0.106 0.000 1.007 19 K CA 0.254 56.500 56.287 -0.068 0.000 0.928 19 K CB 0.965 33.434 32.500 -0.051 0.000 1.013 19 K HN 0.240 nan 8.250 nan 0.000 0.473 20 S N 1.738 117.387 115.700 -0.085 0.000 2.560 20 S HA 0.077 4.547 4.470 -0.000 0.000 0.284 20 S C -0.429 174.129 174.600 -0.070 0.000 1.327 20 S CA -0.184 57.967 58.200 -0.082 0.000 1.055 20 S CB 0.118 63.305 63.200 -0.021 0.000 0.868 20 S HN 0.676 nan 8.310 nan 0.000 0.506 21 N N 1.738 120.400 118.700 -0.063 0.000 2.927 21 N HA 0.404 5.144 4.740 -0.000 0.000 0.248 21 N C -2.050 173.656 175.510 0.328 0.000 1.443 21 N CA -0.492 52.620 53.050 0.104 0.000 0.870 21 N CB 1.086 39.528 38.487 -0.075 0.000 1.444 21 N HN 0.564 nan 8.380 nan 0.000 0.519 22 F N 0.979 121.078 119.950 0.247 0.000 2.469 22 F HA 0.499 5.026 4.527 -0.000 0.000 0.332 22 F C 0.125 175.960 175.800 0.059 0.000 1.103 22 F CA -0.974 57.145 58.000 0.199 0.000 0.979 22 F CB 1.683 40.736 39.000 0.088 0.000 1.137 22 F HN 0.233 nan 8.300 nan 0.000 0.463 23 L N 4.884 125.964 121.223 -0.239 0.000 2.296 23 L HA 0.513 4.853 4.340 -0.000 0.000 0.286 23 L C -1.066 175.556 176.870 -0.413 0.000 1.023 23 L CA -0.293 54.109 54.840 -0.731 0.000 0.812 23 L CB 0.793 41.934 42.059 -1.529 0.000 1.223 23 L HN 0.459 nan 8.230 nan 0.000 0.421 24 N N 3.862 122.249 118.700 -0.521 0.000 2.321 24 N HA 0.407 5.147 4.740 -0.000 0.000 0.299 24 N C -1.584 173.680 175.510 -0.410 0.000 1.048 24 N CA -0.310 52.431 53.050 -0.515 0.000 0.836 24 N CB 2.011 39.876 38.487 -1.038 0.000 1.269 24 N HN 0.633 nan 8.380 nan 0.000 0.486 25 c N 3.436 121.993 118.600 -0.072 0.000 2.322 25 c HA 0.439 5.009 4.570 -0.000 0.000 0.324 25 c C -0.989 173.297 174.090 0.326 0.000 1.249 25 c CA -0.694 55.704 56.329 0.115 0.000 1.453 25 c CB -0.987 41.569 42.510 0.078 0.000 2.145 25 c HN 0.718 nan 8.230 nan 0.000 0.466 26 Y N 7.022 127.502 120.300 0.300 0.000 2.388 26 Y HA 0.568 5.118 4.550 -0.000 0.000 0.328 26 Y C -0.103 175.978 175.900 0.301 0.000 0.963 26 Y CA -0.646 57.667 58.100 0.355 0.000 1.240 26 Y CB 1.015 39.739 38.460 0.441 0.000 1.118 26 Y HN 0.666 nan 8.280 nan 0.000 0.484 27 V N 3.225 123.122 119.914 -0.028 0.000 2.644 27 V HA 0.922 5.042 4.120 -0.000 0.000 0.295 27 V C -0.338 175.674 176.094 -0.138 0.000 1.053 27 V CA -0.071 62.199 62.300 -0.050 0.000 0.987 27 V CB 1.002 32.816 31.823 -0.014 0.000 1.006 27 V HN 0.858 nan 8.190 nan 0.000 0.472 28 S N 1.098 116.824 115.700 0.043 0.000 2.607 28 S HA 0.786 5.256 4.470 -0.000 0.000 0.273 28 S C 0.609 175.352 174.600 0.238 0.000 1.148 28 S CA -0.031 58.204 58.200 0.059 0.000 0.833 28 S CB 1.150 64.286 63.200 -0.107 0.000 1.130 28 S HN 2.636 nan 8.310 nan 0.000 0.470 29 G N 0.416 109.292 108.800 0.126 0.000 2.166 29 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 29 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 29 G C -0.191 174.777 174.900 0.113 0.000 0.986 29 G CA 0.830 45.983 45.100 0.088 0.000 0.683 29 G HN 1.668 nan 8.290 nan 0.000 0.527 30 F N -1.919 118.053 119.950 0.037 0.000 2.432 30 F HA 0.834 5.361 4.527 -0.000 0.000 0.329 30 F C 0.781 176.635 175.800 0.089 0.000 1.076 30 F CA -1.214 56.785 58.000 -0.001 0.000 1.018 30 F CB 0.892 39.764 39.000 -0.214 0.000 1.201 30 F HN -0.009 nan 8.300 nan 0.000 0.489 31 H N 0.422 119.559 119.070 0.112 0.000 2.426 31 H HA 0.352 4.908 4.556 -0.000 0.000 0.286 31 H C -2.176 173.289 175.328 0.228 0.000 0.990 31 H CA -0.057 55.940 56.048 -0.085 0.000 1.237 31 H CB 0.020 29.714 29.762 -0.114 0.000 1.466 31 H HN 0.387 nan 8.280 nan 0.000 0.525 32 P HA 0.002 nan 4.420 nan 0.000 0.266 32 P C 0.691 178.329 177.300 0.565 0.000 1.215 32 P CA 0.499 63.836 63.100 0.396 0.000 0.763 32 P CB 0.866 32.731 31.700 0.275 0.000 0.806 33 S N 1.307 117.266 115.700 0.431 0.000 2.406 33 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 33 S C 0.611 175.375 174.600 0.274 0.000 1.020 33 S CA 0.696 59.116 58.200 0.366 0.000 0.965 33 S CB -0.733 62.476 63.200 0.015 0.000 0.798 33 S HN 0.336 nan 8.310 nan 0.000 0.488 34 D N 1.810 122.311 120.400 0.168 0.000 2.541 34 D HA 0.363 5.003 4.640 -0.000 0.000 0.231 34 D C -0.475 175.870 176.300 0.073 0.000 1.163 34 D CA 0.246 54.291 54.000 0.075 0.000 1.077 34 D CB -0.324 40.484 40.800 0.013 0.000 1.110 34 D HN 0.450 nan 8.370 nan 0.000 0.499 35 I N 0.570 121.216 120.570 0.128 0.000 2.607 35 I HA 0.296 4.466 4.170 -0.000 0.000 0.305 35 I C -0.121 175.979 176.117 -0.028 0.000 0.995 35 I CA -0.705 60.628 61.300 0.055 0.000 1.148 35 I CB 1.445 39.386 38.000 -0.098 0.000 1.323 35 I HN -0.015 nan 8.210 nan 0.000 0.461 36 E N 4.600 124.744 120.200 -0.093 0.000 2.266 36 E HA 0.598 4.948 4.350 -0.000 0.000 0.268 36 E C -1.621 174.829 176.600 -0.252 0.000 0.879 36 E CA -0.750 55.565 56.400 -0.142 0.000 0.762 36 E CB 2.846 32.481 29.700 -0.108 0.000 1.199 36 E HN 0.266 nan 8.360 nan 0.000 0.422 37 V N 2.274 121.945 119.914 -0.405 0.000 2.841 37 V HA 0.446 4.566 4.120 -0.000 0.000 0.310 37 V C -1.064 174.747 176.094 -0.472 0.000 1.090 37 V CA -0.831 61.107 62.300 -0.603 0.000 0.930 37 V CB 2.290 33.294 31.823 -1.365 0.000 1.014 37 V HN 0.659 nan 8.190 nan 0.000 0.425 38 D N 2.645 122.859 120.400 -0.311 0.000 2.934 38 D HA 0.596 5.236 4.640 -0.000 0.000 0.230 38 D C -1.099 175.123 176.300 -0.130 0.000 1.204 38 D CA -0.267 53.620 54.000 -0.189 0.000 0.873 38 D CB 2.546 43.272 40.800 -0.123 0.000 1.645 38 D HN 0.334 nan 8.370 nan 0.000 0.502 39 L N 2.045 123.216 121.223 -0.087 0.000 2.307 39 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 39 L C -0.520 176.342 176.870 -0.013 0.000 1.023 39 L CA -0.759 54.050 54.840 -0.051 0.000 0.810 39 L CB 1.238 43.257 42.059 -0.067 0.000 1.231 39 L HN 0.141 nan 8.230 nan 0.000 0.423 40 L N 4.168 125.402 121.223 0.017 0.000 2.343 40 L HA 0.431 4.771 4.340 -0.000 0.000 0.278 40 L C -0.191 176.677 176.870 -0.003 0.000 0.996 40 L CA -0.360 54.485 54.840 0.008 0.000 0.831 40 L CB 1.771 43.825 42.059 -0.009 0.000 1.232 40 L HN 0.470 nan 8.230 nan 0.000 0.413 41 K N 3.818 124.192 120.400 -0.043 0.000 2.268 41 K HA 0.272 4.592 4.320 -0.000 0.000 0.276 41 K C -0.017 176.468 176.600 -0.192 0.000 1.080 41 K CA -0.178 55.965 56.287 -0.241 0.000 0.910 41 K CB 0.102 32.547 32.500 -0.092 0.000 1.163 41 K HN 0.687 nan 8.250 nan 0.000 0.465 42 N N 3.283 121.845 118.700 -0.231 0.000 2.725 42 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 42 N C 0.387 175.854 175.510 -0.072 0.000 1.103 42 N CA 0.477 53.450 53.050 -0.129 0.000 0.707 42 N CB -0.991 37.432 38.487 -0.108 0.000 1.043 42 N HN 1.012 nan 8.380 nan 0.000 0.553 43 G N -0.613 108.151 108.800 -0.061 0.000 2.175 43 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.244 43 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.244 43 G C -0.252 174.629 174.900 -0.031 0.000 0.982 43 G CA 0.412 45.490 45.100 -0.036 0.000 0.641 43 G HN 0.584 nan 8.290 nan 0.000 0.527 44 E N 0.675 120.854 120.200 -0.036 0.000 2.158 44 E HA 0.504 4.854 4.350 -0.000 0.000 0.271 44 E C 0.881 177.469 176.600 -0.019 0.000 0.911 44 E CA -1.133 55.252 56.400 -0.025 0.000 0.767 44 E CB 0.620 30.306 29.700 -0.023 0.000 1.120 44 E HN 0.547 nan 8.360 nan 0.000 0.405 45 R N 4.111 124.599 120.500 -0.020 0.000 2.489 45 R HA 0.238 4.578 4.340 -0.000 0.000 0.287 45 R C -0.258 176.036 176.300 -0.011 0.000 1.053 45 R CA -0.194 55.893 56.100 -0.020 0.000 1.036 45 R CB 0.171 30.452 30.300 -0.031 0.000 0.966 45 R HN 0.346 nan 8.270 nan 0.000 0.432 46 I N 2.649 123.216 120.570 -0.005 0.000 2.472 46 I HA 0.043 4.213 4.170 -0.000 0.000 0.290 46 I C 1.017 177.128 176.117 -0.010 0.000 1.016 46 I CA -0.349 60.952 61.300 0.002 0.000 1.348 46 I CB 1.514 39.522 38.000 0.013 0.000 1.417 46 I HN 0.762 nan 8.210 nan 0.000 0.521 47 E N 3.455 123.650 120.200 -0.008 0.000 2.060 47 E HA -0.020 4.330 4.350 -0.000 0.000 0.189 47 E C 0.483 177.074 176.600 -0.014 0.000 0.974 47 E CA 0.792 57.185 56.400 -0.011 0.000 0.808 47 E CB 0.153 29.848 29.700 -0.008 0.000 0.768 47 E HN 0.403 nan 8.360 nan 0.000 0.453 48 K N 1.923 122.312 120.400 -0.019 0.000 2.751 48 K HA 0.160 4.480 4.320 -0.000 0.000 0.252 48 K C -1.130 175.439 176.600 -0.051 0.000 1.277 48 K CA -0.179 56.090 56.287 -0.029 0.000 1.226 48 K CB 0.387 32.870 32.500 -0.028 0.000 1.658 48 K HN -0.071 nan 8.250 nan 0.000 0.303 49 V N 1.757 121.648 119.914 -0.037 0.000 2.465 49 V HA 0.179 4.299 4.120 -0.000 0.000 0.279 49 V C 0.192 176.238 176.094 -0.080 0.000 1.045 49 V CA -0.634 61.640 62.300 -0.043 0.000 0.938 49 V CB 1.358 33.210 31.823 0.048 0.000 0.986 49 V HN 0.437 nan 8.190 nan 0.000 0.467 50 E N 2.909 122.938 120.200 -0.284 0.000 2.191 50 E HA 0.556 4.906 4.350 -0.000 0.000 0.274 50 E C -0.906 175.374 176.600 -0.533 0.000 0.948 50 E CA -0.667 55.487 56.400 -0.410 0.000 0.802 50 E CB 1.733 31.047 29.700 -0.642 0.000 1.137 50 E HN 0.975 nan 8.360 nan 0.000 0.397 51 H N -1.200 117.551 119.070 -0.532 0.000 2.679 51 H HA 0.539 5.095 4.556 -0.000 0.000 0.367 51 H C -0.537 174.606 175.328 -0.309 0.000 1.162 51 H CA -1.181 54.458 56.048 -0.681 0.000 1.181 51 H CB 1.289 30.465 29.762 -0.978 0.000 1.693 51 H HN 0.398 nan 8.280 nan 0.000 0.538 52 S N 1.812 117.368 115.700 -0.240 0.000 2.592 52 S HA 0.069 4.539 4.470 -0.000 0.000 0.271 52 S C -0.271 174.197 174.600 -0.222 0.000 1.326 52 S CA -0.956 57.165 58.200 -0.132 0.000 1.024 52 S CB 0.649 63.865 63.200 0.026 0.000 0.921 52 S HN 0.698 nan 8.310 nan 0.000 0.527 53 D N 1.509 121.796 120.400 -0.188 0.000 2.390 53 D HA 0.132 4.772 4.640 -0.000 0.000 0.249 53 D C 0.183 176.391 176.300 -0.154 0.000 1.144 53 D CA -0.265 53.630 54.000 -0.174 0.000 0.880 53 D CB 0.612 41.334 40.800 -0.131 0.000 1.182 53 D HN 0.513 nan 8.370 nan 0.000 0.451 54 L N 2.324 123.463 121.223 -0.140 0.000 2.559 54 L HA 0.087 4.427 4.340 -0.000 0.000 0.274 54 L C -0.031 176.699 176.870 -0.233 0.000 1.205 54 L CA 0.726 55.443 54.840 -0.205 0.000 0.907 54 L CB 0.370 42.283 42.059 -0.242 0.000 1.153 54 L HN 0.248 nan 8.230 nan 0.000 0.490 55 S N 4.683 120.153 115.700 -0.384 0.000 2.569 55 S HA 0.812 5.282 4.470 -0.000 0.000 0.280 55 S C -0.929 173.553 174.600 -0.197 0.000 1.111 55 S CA -0.708 57.256 58.200 -0.394 0.000 0.887 55 S CB 0.791 63.641 63.200 -0.583 0.000 1.095 55 S HN 0.518 nan 8.310 nan 0.000 0.476 56 F N 0.866 120.917 119.950 0.167 0.000 2.546 56 F HA 0.868 5.395 4.527 -0.000 0.000 0.320 56 F C 0.164 176.159 175.800 0.324 0.000 1.076 56 F CA -0.834 57.369 58.000 0.339 0.000 0.928 56 F CB 1.107 40.315 39.000 0.346 0.000 1.189 56 F HN 0.406 nan 8.300 nan 0.000 0.465 57 S N 1.101 117.046 115.700 0.409 0.000 2.694 57 S HA 0.248 4.718 4.470 -0.000 0.000 0.278 57 S C 1.075 175.674 174.600 -0.000 0.000 1.152 57 S CA -0.876 57.414 58.200 0.150 0.000 1.010 57 S CB 0.941 64.176 63.200 0.058 0.000 1.104 57 S HN 0.606 nan 8.310 nan 0.000 0.547 58 K N 1.402 121.736 120.400 -0.109 0.000 2.304 58 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 58 K C 0.575 176.910 176.600 -0.442 0.000 1.044 58 K CA 1.580 57.729 56.287 -0.230 0.000 0.932 58 K CB -0.474 31.932 32.500 -0.158 0.000 0.735 58 K HN 0.664 nan 8.250 nan 0.000 0.468 59 D N -3.269 116.907 120.400 -0.373 0.000 2.479 59 D HA -0.009 4.631 4.640 -0.000 0.000 0.218 59 D C 0.139 176.235 176.300 -0.339 0.000 1.177 59 D CA -0.384 53.361 54.000 -0.425 0.000 0.830 59 D CB -0.451 40.259 40.800 -0.151 0.000 1.014 59 D HN 0.279 nan 8.370 nan 0.000 0.503 60 W N 0.304 121.643 121.300 0.066 0.000 1.440 60 W HA -0.278 4.382 4.660 -0.000 0.000 0.242 60 W C 0.388 176.799 176.519 -0.179 0.000 0.991 60 W CA 0.280 57.584 57.345 -0.068 0.000 0.407 60 W CB -2.265 27.118 29.460 -0.128 0.000 1.999 60 W HN 0.174 nan 8.180 nan 0.000 1.219 61 S N 1.236 116.957 115.700 0.036 0.000 2.564 61 S HA 0.551 5.021 4.470 -0.000 0.000 0.278 61 S C -0.149 174.357 174.600 -0.157 0.000 1.333 61 S CA -0.461 57.663 58.200 -0.127 0.000 1.048 61 S CB 0.791 63.977 63.200 -0.023 0.000 0.900 61 S HN 0.062 nan 8.310 nan 0.000 0.505 62 F N 1.759 121.497 119.950 -0.354 0.000 2.380 62 F HA 0.581 5.108 4.527 -0.000 0.000 0.321 62 F C 0.210 175.754 175.800 -0.425 0.000 1.103 62 F CA -1.255 56.441 58.000 -0.506 0.000 1.067 62 F CB 0.747 39.190 39.000 -0.929 0.000 1.265 62 F HN 0.762 nan 8.300 nan 0.000 0.517 63 Y N -0.151 120.155 120.300 0.010 0.000 2.442 63 Y HA 0.750 5.300 4.550 -0.000 0.000 0.330 63 Y C -2.092 173.915 175.900 0.177 0.000 1.100 63 Y CA -1.358 56.786 58.100 0.074 0.000 1.034 63 Y CB 0.780 39.249 38.460 0.015 0.000 1.285 63 Y HN 0.450 nan 8.280 nan 0.000 0.440 64 L N 4.548 125.957 121.223 0.309 0.000 2.354 64 L HA 0.633 4.973 4.340 -0.000 0.000 0.264 64 L C -1.431 175.656 176.870 0.361 0.000 1.008 64 L CA -1.356 53.650 54.840 0.277 0.000 0.819 64 L CB 2.356 44.648 42.059 0.390 0.000 1.339 64 L HN 0.734 nan 8.230 nan 0.000 0.420 65 L N 1.738 123.131 121.223 0.284 0.000 2.362 65 L HA 0.524 4.864 4.340 -0.000 0.000 0.275 65 L C -1.638 175.330 176.870 0.163 0.000 0.998 65 L CA -0.164 54.893 54.840 0.362 0.000 0.820 65 L CB 1.518 43.807 42.059 0.384 0.000 1.270 65 L HN 0.272 nan 8.230 nan 0.000 0.415 66 Y N 5.454 125.887 120.300 0.222 0.000 2.326 66 Y HA 0.568 5.118 4.550 -0.000 0.000 0.329 66 Y C -0.846 175.118 175.900 0.107 0.000 0.973 66 Y CA -0.457 57.709 58.100 0.110 0.000 1.162 66 Y CB 1.383 39.864 38.460 0.033 0.000 1.147 66 Y HN 0.585 nan 8.280 nan 0.000 0.456 67 Y N 0.062 120.416 120.300 0.089 0.000 2.605 67 Y HA 0.917 5.467 4.550 -0.000 0.000 0.343 67 Y C -0.634 175.259 175.900 -0.011 0.000 1.036 67 Y CA -1.364 56.759 58.100 0.037 0.000 1.065 67 Y CB 2.149 40.698 38.460 0.148 0.000 1.288 67 Y HN 0.446 nan 8.280 nan 0.000 0.481 68 T N 0.296 114.862 114.554 0.020 0.000 2.886 68 T HA 0.214 4.564 4.350 -0.000 0.000 0.330 68 T C -1.789 172.646 174.700 -0.442 0.000 1.488 68 T CA -0.753 61.237 62.100 -0.184 0.000 1.054 68 T CB 1.562 70.326 68.868 -0.173 0.000 1.348 68 T HN 0.953 nan 8.240 nan 0.000 0.489 69 E N 2.224 122.096 120.200 -0.548 0.000 2.360 69 E HA 0.535 4.885 4.350 -0.000 0.000 0.269 69 E C -0.703 175.836 176.600 -0.101 0.000 1.022 69 E CA -0.373 55.699 56.400 -0.547 0.000 0.887 69 E CB 0.362 29.807 29.700 -0.425 0.000 0.990 69 E HN 0.450 nan 8.360 nan 0.000 0.426 70 F N 0.196 119.943 119.950 -0.338 0.000 2.985 70 F HA 0.568 5.095 4.527 -0.000 0.000 0.322 70 F C -1.637 174.052 175.800 -0.184 0.000 1.187 70 F CA -1.143 56.706 58.000 -0.251 0.000 0.910 70 F CB 1.216 39.974 39.000 -0.403 0.000 1.411 70 F HN 0.146 nan 8.300 nan 0.000 0.492 71 T N 2.821 117.052 114.554 -0.537 0.000 3.066 71 T HA 0.458 4.808 4.350 -0.000 0.000 0.318 71 T C -3.030 171.413 174.700 -0.429 0.000 0.979 71 T CA -0.904 60.873 62.100 -0.538 0.000 1.025 71 T CB 1.495 70.248 68.868 -0.191 0.000 1.002 71 T HN 0.547 nan 8.240 nan 0.000 0.453 72 P HA 0.449 nan 4.420 nan 0.000 0.271 72 P C -0.609 176.746 177.300 0.091 0.000 1.218 72 P CA -0.144 62.917 63.100 -0.066 0.000 0.780 72 P CB 0.796 32.513 31.700 0.028 0.000 0.901 73 T N 0.187 114.873 114.554 0.220 0.000 2.865 73 T HA 0.233 4.583 4.350 -0.000 0.000 0.294 73 T C 0.992 175.778 174.700 0.144 0.000 1.119 73 T CA -0.588 61.598 62.100 0.144 0.000 1.007 73 T CB 1.667 70.608 68.868 0.122 0.000 1.225 73 T HN 0.295 nan 8.240 nan 0.000 0.515 74 E N 0.246 120.499 120.200 0.089 0.000 2.107 74 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 74 E C 1.096 177.732 176.600 0.061 0.000 0.982 74 E CA 0.897 57.336 56.400 0.065 0.000 0.809 74 E CB 0.080 29.805 29.700 0.041 0.000 0.756 74 E HN 0.406 nan 8.360 nan 0.000 0.459 75 K N 0.539 120.976 120.400 0.061 0.000 2.397 75 K HA 0.109 4.429 4.320 -0.000 0.000 0.202 75 K C -0.458 176.171 176.600 0.048 0.000 1.022 75 K CA 0.033 56.346 56.287 0.044 0.000 1.141 75 K CB 0.611 33.129 32.500 0.031 0.000 0.857 75 K HN -0.027 nan 8.250 nan 0.000 0.514 76 D N 1.518 121.973 120.400 0.092 0.000 2.391 76 D HA 0.192 4.832 4.640 -0.000 0.000 0.245 76 D C -0.893 175.492 176.300 0.141 0.000 1.069 76 D CA -0.181 53.865 54.000 0.077 0.000 0.831 76 D CB 1.787 42.680 40.800 0.155 0.000 1.204 76 D HN -0.001 nan 8.370 nan 0.000 0.503 77 E N 1.787 121.997 120.200 0.016 0.000 2.185 77 E HA 0.268 4.618 4.350 -0.000 0.000 0.261 77 E C -0.987 175.635 176.600 0.037 0.000 0.879 77 E CA -0.573 55.898 56.400 0.119 0.000 0.756 77 E CB 1.548 31.286 29.700 0.063 0.000 1.152 77 E HN 0.314 nan 8.360 nan 0.000 0.416 78 Y N 1.359 121.859 120.300 0.334 0.000 2.352 78 Y HA 0.702 5.252 4.550 -0.000 0.000 0.326 78 Y C 0.305 176.334 175.900 0.216 0.000 1.166 78 Y CA -0.597 57.645 58.100 0.236 0.000 1.182 78 Y CB 1.840 40.404 38.460 0.173 0.000 1.216 78 Y HN 0.534 nan 8.280 nan 0.000 0.474 79 A N 1.245 124.205 122.820 0.232 0.000 2.574 79 A HA 0.596 4.916 4.320 -0.000 0.000 0.297 79 A C -1.651 175.979 177.584 0.078 0.000 1.062 79 A CA -0.735 51.397 52.037 0.158 0.000 0.686 79 A CB 0.882 19.946 19.000 0.107 0.000 1.285 79 A HN 0.840 nan 8.150 nan 0.000 0.403 80 c N 1.664 120.301 118.600 0.061 0.000 2.397 80 c HA 0.939 5.509 4.570 -0.000 0.000 0.343 80 c C -0.158 173.925 174.090 -0.012 0.000 1.188 80 c CA -0.424 55.907 56.329 0.004 0.000 1.992 80 c CB 0.981 43.497 42.510 0.010 0.000 2.358 80 c HN 0.911 nan 8.230 nan 0.000 0.518 81 R N 4.028 124.493 120.500 -0.058 0.000 2.515 81 R HA 0.615 4.955 4.340 -0.000 0.000 0.291 81 R C -2.309 173.927 176.300 -0.108 0.000 1.046 81 R CA -0.269 55.794 56.100 -0.063 0.000 0.914 81 R CB 1.611 31.880 30.300 -0.051 0.000 1.191 81 R HN 0.615 nan 8.270 nan 0.000 0.435 82 V N 4.515 124.372 119.914 -0.095 0.000 2.409 82 V HA 0.347 4.467 4.120 -0.000 0.000 0.291 82 V C -0.266 175.779 176.094 -0.082 0.000 1.020 82 V CA -0.954 61.271 62.300 -0.125 0.000 0.848 82 V CB 1.543 33.281 31.823 -0.142 0.000 0.990 82 V HN 0.621 nan 8.190 nan 0.000 0.430 83 N N 3.562 122.214 118.700 -0.079 0.000 2.392 83 N HA 0.435 5.175 4.740 -0.000 0.000 0.283 83 N C -0.971 174.540 175.510 0.002 0.000 1.003 83 N CA -0.245 52.783 53.050 -0.037 0.000 0.892 83 N CB 1.006 39.464 38.487 -0.049 0.000 1.193 83 N HN 0.901 nan 8.380 nan 0.000 0.487 84 H N 2.019 121.036 119.070 -0.088 0.000 2.960 84 H HA 0.278 4.834 4.556 -0.000 0.000 0.338 84 H C -0.144 175.169 175.328 -0.025 0.000 1.261 84 H CA -0.549 55.452 56.048 -0.079 0.000 1.136 84 H CB 1.516 31.203 29.762 -0.125 0.000 1.875 84 H HN 0.210 nan 8.280 nan 0.000 0.550 85 V N 1.325 120.780 119.914 -0.766 0.000 2.809 85 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 85 V C 2.184 178.258 176.094 -0.033 0.000 1.080 85 V CA 2.621 64.718 62.300 -0.338 0.000 1.102 85 V CB -0.503 31.098 31.823 -0.370 0.000 0.705 85 V HN 0.902 nan 8.190 nan 0.000 0.475 86 T N -2.178 112.502 114.554 0.209 0.000 3.009 86 T HA 0.165 4.515 4.350 -0.000 0.000 0.258 86 T C 0.746 175.515 174.700 0.115 0.000 1.063 86 T CA 0.070 62.280 62.100 0.183 0.000 1.139 86 T CB -0.342 68.662 68.868 0.227 0.000 0.890 86 T HN 0.310 nan 8.240 nan 0.000 0.471 87 L N 3.509 124.805 121.223 0.121 0.000 2.361 87 L HA 0.298 4.638 4.340 -0.000 0.000 0.278 87 L C 1.735 178.627 176.870 0.037 0.000 1.113 87 L CA -0.510 54.368 54.840 0.065 0.000 0.849 87 L CB 0.757 42.849 42.059 0.055 0.000 1.155 87 L HN 0.273 nan 8.230 nan 0.000 0.452 88 S N 1.906 117.622 115.700 0.027 0.000 2.474 88 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 88 S C 0.443 175.047 174.600 0.007 0.000 0.997 88 S CA 0.198 58.407 58.200 0.015 0.000 0.949 88 S CB -0.246 62.963 63.200 0.014 0.000 0.766 88 S HN 0.783 nan 8.310 nan 0.000 0.517 89 Q N -0.371 119.434 119.800 0.008 0.000 2.472 89 Q HA 0.570 4.910 4.340 -0.000 0.000 0.281 89 Q C -3.357 172.643 176.000 0.001 0.000 0.997 89 Q CA -2.413 53.391 55.803 0.001 0.000 0.828 89 Q CB 0.666 29.404 28.738 0.001 0.000 1.443 89 Q HN -0.030 nan 8.270 nan 0.000 0.390 90 P HA -0.056 nan 4.420 nan 0.000 0.267 90 P C -1.178 176.117 177.300 -0.009 0.000 1.201 90 P CA 0.128 63.220 63.100 -0.013 0.000 0.775 90 P CB 0.568 32.254 31.700 -0.022 0.000 0.854 91 K N 2.538 122.930 120.400 -0.012 0.000 2.521 91 K HA 0.400 4.720 4.320 -0.000 0.000 0.248 91 K C -0.710 175.887 176.600 -0.005 0.000 0.978 91 K CA -0.554 55.730 56.287 -0.004 0.000 0.947 91 K CB 0.045 32.543 32.500 -0.003 0.000 1.165 91 K HN 0.343 nan 8.250 nan 0.000 0.445 92 I N 4.659 125.231 120.570 0.003 0.000 2.291 92 I HA 0.127 4.297 4.170 -0.000 0.000 0.290 92 I C -0.247 175.887 176.117 0.029 0.000 1.050 92 I CA -0.806 60.499 61.300 0.009 0.000 1.245 92 I CB 1.446 39.450 38.000 0.007 0.000 1.405 92 I HN 0.214 nan 8.210 nan 0.000 0.478 93 V N 8.023 127.963 119.914 0.043 0.000 2.370 93 V HA 0.379 4.499 4.120 -0.000 0.000 0.279 93 V C 0.130 176.287 176.094 0.105 0.000 1.029 93 V CA -0.565 61.777 62.300 0.070 0.000 0.870 93 V CB 1.105 32.975 31.823 0.080 0.000 0.984 93 V HN 0.774 nan 8.190 nan 0.000 0.451 94 K N 4.927 125.392 120.400 0.108 0.000 2.154 94 K HA 0.293 4.612 4.320 -0.000 0.000 0.264 94 K C -0.660 176.074 176.600 0.223 0.000 1.008 94 K CA -0.532 55.843 56.287 0.146 0.000 0.937 94 K CB 0.833 33.390 32.500 0.096 0.000 1.002 94 K HN 0.687 nan 8.250 nan 0.000 0.469 95 W N 3.659 125.017 121.300 0.096 0.000 2.367 95 W HA 0.197 4.857 4.660 -0.000 0.000 0.329 95 W C -1.091 175.501 176.519 0.122 0.000 1.066 95 W CA -0.639 56.777 57.345 0.119 0.000 1.435 95 W CB 0.280 29.820 29.460 0.134 0.000 1.296 95 W HN 0.637 nan 8.180 nan 0.000 0.401 96 D N 4.224 124.440 120.400 -0.307 0.000 2.295 96 D HA 0.095 4.735 4.640 -0.000 0.000 0.248 96 D C 1.675 177.507 176.300 -0.780 0.000 1.154 96 D CA -0.199 53.524 54.000 -0.462 0.000 0.857 96 D CB 1.081 41.775 40.800 -0.177 0.000 1.117 96 D HN 0.617 nan 8.370 nan 0.000 0.468 97 R N 1.887 121.798 120.500 -0.981 0.000 2.303 97 R HA -0.078 4.262 4.340 -0.000 0.000 0.225 97 R C 0.004 176.207 176.300 -0.160 0.000 1.114 97 R CA 0.892 56.564 56.100 -0.714 0.000 1.007 97 R CB 0.023 30.017 30.300 -0.509 0.000 0.861 97 R HN 0.248 nan 8.270 nan 0.000 0.471 98 D N 0.002 120.317 120.400 -0.142 0.000 2.388 98 D HA 0.233 4.873 4.640 -0.000 0.000 0.221 98 D C 0.204 176.511 176.300 0.012 0.000 1.133 98 D CA 0.403 54.385 54.000 -0.031 0.000 0.831 98 D CB 0.350 41.125 40.800 -0.041 0.000 0.962 98 D HN 0.259 nan 8.370 nan 0.000 0.502 99 M N 0.000 119.627 119.600 0.045 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.361 55.300 0.102 0.000 0.988 99 M CB 0.000 32.646 32.600 0.077 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411