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 1ld9_1_E DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.140 176.117 0.038 0.000 1.063 1 I CA 0.000 61.304 61.300 0.008 0.000 1.566 1 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 2 Q N 3.700 123.541 119.800 0.068 0.000 2.359 2 Q HA 0.518 4.858 4.340 0.001 0.000 0.274 2 Q C -1.614 174.448 176.000 0.105 0.000 1.074 2 Q CA -1.069 54.811 55.803 0.128 0.000 0.810 2 Q CB 2.791 31.608 28.738 0.131 0.000 1.342 2 Q HN 0.331 nan 8.270 nan 0.000 0.427 3 K N 1.629 122.110 120.400 0.135 0.000 2.164 3 K HA 0.434 4.755 4.320 0.001 0.000 0.258 3 K C -0.805 175.770 176.600 -0.043 0.000 0.951 3 K CA -0.680 55.656 56.287 0.081 0.000 0.844 3 K CB 1.519 34.113 32.500 0.156 0.000 1.099 3 K HN 0.657 nan 8.250 nan 0.000 0.435 4 T N 0.773 115.306 114.554 -0.035 0.000 2.733 4 T HA 0.323 4.673 4.350 0.001 0.000 0.294 4 T C -2.194 172.486 174.700 -0.034 0.000 0.956 4 T CA -1.863 60.184 62.100 -0.089 0.000 0.987 4 T CB 0.702 69.549 68.868 -0.036 0.000 0.920 4 T HN 0.261 nan 8.240 nan 0.000 0.470 5 P HA 0.244 nan 4.420 nan 0.000 0.274 5 P C -0.504 176.826 177.300 0.050 0.000 1.260 5 P CA -0.527 62.618 63.100 0.076 0.000 0.793 5 P CB 0.436 32.125 31.700 -0.019 0.000 1.048 6 Q N 0.468 120.317 119.800 0.083 0.000 2.309 6 Q HA 0.487 4.828 4.340 0.001 0.000 0.270 6 Q C -0.900 175.134 176.000 0.058 0.000 1.023 6 Q CA -0.653 55.186 55.803 0.059 0.000 0.758 6 Q CB 0.795 29.570 28.738 0.062 0.000 1.247 6 Q HN 0.236 nan 8.270 nan 0.000 0.455 7 I N 1.435 122.040 120.570 0.057 0.000 2.822 7 I HA 0.465 4.636 4.170 0.001 0.000 0.312 7 I C -0.016 176.181 176.117 0.134 0.000 1.011 7 I CA -0.449 60.892 61.300 0.069 0.000 1.105 7 I CB 1.498 39.515 38.000 0.029 0.000 1.291 7 I HN 0.402 nan 8.210 nan 0.000 0.474 8 Q N 1.967 121.881 119.800 0.190 0.000 2.295 8 Q HA 0.604 4.945 4.340 0.001 0.000 0.268 8 Q C -1.801 174.344 176.000 0.242 0.000 1.010 8 Q CA -0.629 55.347 55.803 0.289 0.000 0.856 8 Q CB 3.049 32.068 28.738 0.469 0.000 1.349 8 Q HN 0.388 nan 8.270 nan 0.000 0.412 9 V N 3.165 123.230 119.914 0.251 0.000 2.513 9 V HA 0.688 4.809 4.120 0.001 0.000 0.299 9 V C -1.180 175.110 176.094 0.327 0.000 1.035 9 V CA -0.641 61.745 62.300 0.144 0.000 0.889 9 V CB 1.052 32.966 31.823 0.152 0.000 0.988 9 V HN 0.745 nan 8.190 nan 0.000 0.440 10 Y N 0.952 121.271 120.300 0.031 0.000 2.565 10 Y HA 0.603 5.153 4.550 0.000 0.000 0.330 10 Y C -0.243 175.548 175.900 -0.183 0.000 1.150 10 Y CA -1.484 56.613 58.100 -0.005 0.000 1.055 10 Y CB 0.671 39.179 38.460 0.080 0.000 1.337 10 Y HN 0.535 nan 8.280 nan 0.000 0.457 11 S N 3.275 119.009 115.700 0.057 0.000 2.481 11 S HA 0.169 4.640 4.470 0.001 0.000 0.282 11 S C 0.981 175.658 174.600 0.129 0.000 1.243 11 S CA -0.782 57.415 58.200 -0.006 0.000 1.078 11 S CB 1.155 64.367 63.200 0.019 0.000 0.916 11 S HN 0.833 nan 8.310 nan 0.000 0.495 12 R N 1.330 121.868 120.500 0.064 0.000 2.148 12 R HA -0.020 4.321 4.340 0.001 0.000 0.227 12 R C -0.303 175.998 176.300 0.002 0.000 1.103 12 R CA 1.205 57.303 56.100 -0.002 0.000 0.983 12 R CB -0.119 30.070 30.300 -0.186 0.000 0.874 12 R HN 0.734 nan 8.270 nan 0.000 0.451 13 H N -1.601 117.474 119.070 0.008 0.000 2.961 13 H HA 0.404 4.961 4.556 0.001 0.000 0.371 13 H C -2.418 172.906 175.328 -0.007 0.000 1.190 13 H CA -3.031 53.011 56.048 -0.011 0.000 1.138 13 H CB 1.892 31.635 29.762 -0.032 0.000 1.816 13 H HN -0.144 nan 8.280 nan 0.000 0.551 14 P HA 0.072 nan 4.420 nan 0.000 0.268 14 P C -2.480 174.865 177.300 0.075 0.000 1.205 14 P CA -1.069 62.093 63.100 0.104 0.000 0.771 14 P CB -0.179 31.564 31.700 0.072 0.000 0.858 15 P HA 0.202 nan 4.420 nan 0.000 0.275 15 P C -0.620 176.722 177.300 0.070 0.000 1.227 15 P CA 0.195 63.327 63.100 0.052 0.000 0.781 15 P CB 1.105 32.978 31.700 0.288 0.000 0.906 16 E N 1.748 121.953 120.200 0.009 0.000 2.302 16 E HA 0.134 4.484 4.350 0.001 0.000 0.263 16 E C -0.442 176.156 176.600 -0.004 0.000 0.897 16 E CA -0.636 55.774 56.400 0.016 0.000 0.809 16 E CB 1.024 30.723 29.700 -0.002 0.000 1.270 16 E HN 0.476 nan 8.360 nan 0.000 0.410 17 N N 2.202 120.922 118.700 0.034 0.000 2.401 17 N HA 0.290 5.030 4.740 0.001 0.000 0.255 17 N C 0.273 175.790 175.510 0.011 0.000 1.110 17 N CA -0.196 52.870 53.050 0.026 0.000 0.949 17 N CB 1.182 39.720 38.487 0.085 0.000 1.110 17 N HN 0.641 nan 8.380 nan 0.000 0.490 18 G N 1.585 110.369 108.800 -0.027 0.000 3.030 18 G HA2 -0.151 3.810 3.960 0.001 0.000 0.233 18 G HA3 -0.151 3.810 3.960 0.001 0.000 0.233 18 G C -0.819 174.068 174.900 -0.022 0.000 1.091 18 G CA -0.662 44.428 45.100 -0.017 0.000 1.113 18 G HN 0.649 nan 8.290 nan 0.000 0.556 19 K N -0.469 119.903 120.400 -0.047 0.000 2.615 19 K HA 0.549 4.869 4.320 0.001 0.000 0.291 19 K C -2.837 173.705 176.600 -0.096 0.000 1.017 19 K CA -1.597 54.659 56.287 -0.052 0.000 0.882 19 K CB 2.171 34.648 32.500 -0.040 0.000 1.522 19 K HN 0.130 nan 8.250 nan 0.000 0.412 20 P HA 0.354 nan 4.420 nan 0.000 0.289 20 P C -0.856 176.322 177.300 -0.204 0.000 1.299 20 P CA -0.453 62.558 63.100 -0.147 0.000 0.766 20 P CB 0.612 32.274 31.700 -0.064 0.000 1.226 21 N N -2.240 116.309 118.700 -0.253 0.000 4.046 21 N HA 0.227 4.968 4.740 0.001 0.000 0.217 21 N C -1.689 173.763 175.510 -0.097 0.000 1.317 21 N CA -0.318 52.580 53.050 -0.253 0.000 0.871 21 N CB 0.837 38.999 38.487 -0.541 0.000 1.461 21 N HN 0.082 nan 8.380 nan 0.000 0.489 22 I N 1.390 121.936 120.570 -0.040 0.000 2.525 22 I HA 0.513 4.684 4.170 0.001 0.000 0.301 22 I C -0.063 176.131 176.117 0.129 0.000 0.992 22 I CA -0.411 60.923 61.300 0.058 0.000 1.162 22 I CB 1.404 39.356 38.000 -0.080 0.000 1.332 22 I HN 0.385 nan 8.210 nan 0.000 0.458 23 L N 5.180 126.402 121.223 -0.002 0.000 2.341 23 L HA 0.549 4.889 4.340 0.001 0.000 0.278 23 L C -1.022 175.709 176.870 -0.232 0.000 1.005 23 L CA -0.228 54.423 54.840 -0.315 0.000 0.818 23 L CB 1.047 42.625 42.059 -0.801 0.000 1.259 23 L HN 0.612 nan 8.230 nan 0.000 0.418 24 N N 2.774 121.245 118.700 -0.382 0.000 2.321 24 N HA 0.446 5.186 4.740 0.001 0.000 0.299 24 N C -1.576 173.670 175.510 -0.440 0.000 1.048 24 N CA -0.398 52.382 53.050 -0.450 0.000 0.836 24 N CB 1.972 39.935 38.487 -0.873 0.000 1.269 24 N HN 0.472 nan 8.380 nan 0.000 0.486 25 c N 3.751 122.239 118.600 -0.186 0.000 2.271 25 c HA 0.413 4.983 4.570 0.001 0.000 0.323 25 c C -1.102 173.006 174.090 0.030 0.000 1.245 25 c CA -0.620 55.652 56.329 -0.095 0.000 1.548 25 c CB -1.423 41.063 42.510 -0.040 0.000 2.214 25 c HN 0.720 nan 8.230 nan 0.000 0.477 26 Y N 6.225 126.462 120.300 -0.106 0.000 2.491 26 Y HA 0.570 5.120 4.550 0.001 0.000 0.334 26 Y C -0.399 175.594 175.900 0.154 0.000 0.969 26 Y CA -0.562 57.575 58.100 0.061 0.000 1.241 26 Y CB 0.853 39.407 38.460 0.156 0.000 1.105 26 Y HN 0.523 nan 8.280 nan 0.000 0.503 27 V N 5.989 125.816 119.914 -0.144 0.000 2.347 27 V HA 0.505 4.626 4.120 0.001 0.000 0.280 27 V C -0.024 176.134 176.094 0.108 0.000 1.021 27 V CA -0.538 61.754 62.300 -0.013 0.000 0.847 27 V CB 0.958 32.813 31.823 0.053 0.000 0.990 27 V HN 0.796 nan 8.190 nan 0.000 0.444 28 T N 3.480 118.079 114.554 0.075 0.000 2.942 28 T HA 0.495 4.846 4.350 0.001 0.000 0.289 28 T C -0.593 174.222 174.700 0.193 0.000 1.044 28 T CA -0.722 61.406 62.100 0.047 0.000 1.023 28 T CB 1.448 70.236 68.868 -0.134 0.000 1.123 28 T HN 0.676 nan 8.240 nan 0.000 0.512 29 Q N 0.605 120.376 119.800 -0.048 0.000 2.430 29 Q HA -0.186 4.155 4.340 0.001 0.000 0.365 29 Q C -0.865 175.193 176.000 0.098 0.000 1.399 29 Q CA 0.614 56.385 55.803 -0.053 0.000 1.050 29 Q CB -2.201 26.532 28.738 -0.009 0.000 1.201 29 Q HN 0.754 nan 8.270 nan 0.000 0.320 30 F N -2.227 117.818 119.950 0.158 0.000 2.626 30 F HA 0.811 5.338 4.527 0.000 0.000 0.311 30 F C -0.520 175.449 175.800 0.282 0.000 1.088 30 F CA -1.260 56.805 58.000 0.108 0.000 0.949 30 F CB 1.806 40.779 39.000 -0.045 0.000 1.322 30 F HN 0.198 nan 8.300 nan 0.000 0.461 31 H N 1.916 121.206 119.070 0.367 0.000 3.221 31 H HA 0.381 4.938 4.556 0.001 0.000 0.324 31 H C -3.315 172.159 175.328 0.244 0.000 1.212 31 H CA -1.234 54.968 56.048 0.257 0.000 1.624 31 H CB 2.771 32.621 29.762 0.146 0.000 1.899 31 H HN 0.503 nan 8.280 nan 0.000 0.538 32 P HA 0.291 nan 4.420 nan 0.000 0.303 32 P C -2.658 174.342 177.300 -0.499 0.000 1.354 32 P CA -2.074 60.811 63.100 -0.359 0.000 1.092 32 P CB 2.491 34.027 31.700 -0.273 0.000 1.517 33 P HA -0.027 nan 4.420 nan 0.000 0.286 33 P C -0.516 176.552 177.300 -0.387 0.000 1.577 33 P CA 0.725 63.390 63.100 -0.726 0.000 0.805 33 P CB -0.535 30.359 31.700 -1.344 0.000 1.706 34 H N 0.727 119.605 119.070 -0.319 0.000 2.595 34 H HA 0.458 5.015 4.556 0.000 0.000 0.313 34 H C -0.109 174.975 175.328 -0.407 0.000 1.023 34 H CA -0.882 54.980 56.048 -0.309 0.000 1.218 34 H CB 1.098 30.667 29.762 -0.321 0.000 1.403 34 H HN 0.099 nan 8.280 nan 0.000 0.477 35 I N 2.083 122.567 120.570 -0.144 0.000 2.619 35 I HA 0.221 4.391 4.170 0.001 0.000 0.292 35 I C -0.606 175.435 176.117 -0.127 0.000 1.100 35 I CA -0.446 60.733 61.300 -0.201 0.000 1.043 35 I CB 1.953 39.775 38.000 -0.297 0.000 1.239 35 I HN 0.410 nan 8.210 nan 0.000 0.420 36 E N 6.440 126.571 120.200 -0.115 0.000 2.171 36 E HA 0.521 4.872 4.350 0.001 0.000 0.271 36 E C -1.528 175.027 176.600 -0.077 0.000 0.916 36 E CA -0.632 55.718 56.400 -0.084 0.000 0.774 36 E CB 1.981 31.635 29.700 -0.076 0.000 1.128 36 E HN 0.477 nan 8.360 nan 0.000 0.403 37 I N 3.351 123.884 120.570 -0.062 0.000 2.468 37 I HA 0.109 4.279 4.170 0.001 0.000 0.284 37 I C -0.752 175.337 176.117 -0.047 0.000 1.038 37 I CA -0.261 61.006 61.300 -0.054 0.000 1.083 37 I CB 1.877 39.851 38.000 -0.043 0.000 1.223 37 I HN 0.272 nan 8.210 nan 0.000 0.443 38 Q N 6.237 126.009 119.800 -0.047 0.000 2.348 38 Q HA 0.607 4.947 4.340 0.001 0.000 0.265 38 Q C -0.909 175.069 176.000 -0.037 0.000 0.998 38 Q CA -0.125 55.654 55.803 -0.041 0.000 0.831 38 Q CB 1.618 30.331 28.738 -0.041 0.000 1.251 38 Q HN 0.543 nan 8.270 nan 0.000 0.456 39 M N 3.278 122.861 119.600 -0.029 0.000 2.342 39 M HA 0.531 5.011 4.480 0.001 0.000 0.332 39 M C -1.167 175.130 176.300 -0.006 0.000 1.166 39 M CA -0.589 54.700 55.300 -0.017 0.000 1.086 39 M CB 0.923 33.513 32.600 -0.017 0.000 1.541 39 M HN 0.481 nan 8.290 nan 0.000 0.462 40 L N 1.843 123.075 121.223 0.014 0.000 2.410 40 L HA 0.458 4.798 4.340 0.001 0.000 0.270 40 L C 0.399 177.240 176.870 -0.048 0.000 0.983 40 L CA -0.690 54.145 54.840 -0.009 0.000 0.822 40 L CB 1.696 43.754 42.059 -0.002 0.000 1.285 40 L HN 0.697 nan 8.230 nan 0.000 0.409 41 K N 1.436 121.721 120.400 -0.191 0.000 1.987 41 K HA -0.059 4.261 4.320 0.001 0.000 0.222 41 K C 1.110 177.439 176.600 -0.451 0.000 1.029 41 K CA 1.262 57.194 56.287 -0.592 0.000 1.011 41 K CB 0.058 32.264 32.500 -0.489 0.000 0.769 41 K HN 0.694 nan 8.250 nan 0.000 0.444 42 N N -1.027 117.528 118.700 -0.242 0.000 2.202 42 N HA -0.036 4.704 4.740 0.001 0.000 0.191 42 N C 1.506 177.015 175.510 -0.003 0.000 1.054 42 N CA 1.682 54.674 53.050 -0.098 0.000 0.877 42 N CB -0.136 38.308 38.487 -0.071 0.000 1.057 42 N HN 0.452 nan 8.380 nan 0.000 0.456 43 G N 0.091 108.879 108.800 -0.020 0.000 2.945 43 G HA2 0.109 4.070 3.960 0.001 0.000 0.225 43 G HA3 0.109 4.070 3.960 0.001 0.000 0.225 43 G C 0.340 175.236 174.900 -0.007 0.000 1.046 43 G CA -0.102 45.005 45.100 0.011 0.000 0.842 43 G HN 0.387 nan 8.290 nan 0.000 0.543 44 K N 0.526 120.908 120.400 -0.030 0.000 2.393 44 K HA 0.584 4.904 4.320 0.001 0.000 0.241 44 K C -0.060 176.521 176.600 -0.032 0.000 1.055 44 K CA -0.932 55.338 56.287 -0.029 0.000 0.951 44 K CB 0.897 33.379 32.500 -0.029 0.000 1.285 44 K HN -0.081 nan 8.250 nan 0.000 0.500 45 K N 0.723 121.107 120.400 -0.027 0.000 2.276 45 K HA 0.125 4.445 4.320 0.001 0.000 0.259 45 K C 0.095 176.680 176.600 -0.025 0.000 1.001 45 K CA -0.462 55.810 56.287 -0.025 0.000 0.927 45 K CB -0.064 32.422 32.500 -0.023 0.000 0.969 45 K HN 0.601 nan 8.250 nan 0.000 0.490 46 I N -1.428 119.131 120.570 -0.018 0.000 2.355 46 I HA 0.288 4.459 4.170 0.001 0.000 0.288 46 I C -2.144 173.971 176.117 -0.005 0.000 0.999 46 I CA -3.553 57.743 61.300 -0.007 0.000 1.163 46 I CB 0.563 38.569 38.000 0.011 0.000 1.316 46 I HN 0.289 nan 8.210 nan 0.000 0.454 47 P HA -0.163 nan 4.420 nan 0.000 0.214 47 P C 0.353 177.642 177.300 -0.017 0.000 1.163 47 P CA 1.462 64.556 63.100 -0.010 0.000 0.889 47 P CB 0.243 31.938 31.700 -0.008 0.000 0.790 48 K N 1.041 121.432 120.400 -0.015 0.000 2.183 48 K HA 0.251 4.572 4.320 0.001 0.000 0.272 48 K C -0.771 175.797 176.600 -0.054 0.000 1.113 48 K CA -0.339 55.932 56.287 -0.027 0.000 0.949 48 K CB -0.269 32.224 32.500 -0.010 0.000 1.365 48 K HN -0.144 nan 8.250 nan 0.000 0.420 49 V N 1.029 120.905 119.914 -0.064 0.000 2.304 49 V HA 0.416 4.537 4.120 0.001 0.000 0.278 49 V C -0.566 175.449 176.094 -0.132 0.000 1.018 49 V CA -1.001 61.245 62.300 -0.090 0.000 0.814 49 V CB 1.132 32.917 31.823 -0.062 0.000 1.021 49 V HN 0.451 nan 8.190 nan 0.000 0.440 50 E N 4.481 124.533 120.200 -0.247 0.000 2.180 50 E HA 0.507 4.857 4.350 0.001 0.000 0.283 50 E C -0.405 176.028 176.600 -0.279 0.000 1.061 50 E CA 0.166 56.365 56.400 -0.335 0.000 0.861 50 E CB 1.443 30.743 29.700 -0.666 0.000 1.056 50 E HN 0.799 nan 8.360 nan 0.000 0.407 51 M N 2.937 122.470 119.600 -0.111 0.000 2.480 51 M HA 0.186 4.666 4.480 0.001 0.000 0.320 51 M C -0.759 175.560 176.300 0.031 0.000 1.141 51 M CA -0.307 54.984 55.300 -0.016 0.000 1.102 51 M CB 0.759 33.357 32.600 -0.003 0.000 1.249 51 M HN 0.326 nan 8.290 nan 0.000 0.446 52 S N 0.451 116.203 115.700 0.086 0.000 2.558 52 S HA 0.050 4.520 4.470 0.001 0.000 0.291 52 S C 0.122 174.750 174.600 0.047 0.000 1.306 52 S CA -0.410 57.849 58.200 0.099 0.000 1.056 52 S CB 0.673 63.986 63.200 0.190 0.000 0.836 52 S HN 0.532 nan 8.310 nan 0.000 0.504 53 D N 0.530 120.939 120.400 0.014 0.000 2.440 53 D HA 0.212 4.852 4.640 0.001 0.000 0.269 53 D C 0.079 176.361 176.300 -0.031 0.000 1.249 53 D CA -0.212 53.791 54.000 0.005 0.000 1.055 53 D CB 0.418 41.228 40.800 0.017 0.000 1.104 53 D HN 0.454 nan 8.370 nan 0.000 0.561 54 M N 0.541 120.152 119.600 0.019 0.000 2.146 54 M HA 0.110 4.591 4.480 0.001 0.000 0.357 54 M C -0.518 175.753 176.300 -0.049 0.000 1.261 54 M CA 0.129 55.443 55.300 0.024 0.000 1.106 54 M CB 0.985 33.727 32.600 0.237 0.000 1.612 54 M HN 0.158 nan 8.290 nan 0.000 0.470 55 S N 3.402 118.953 115.700 -0.248 0.000 2.638 55 S HA 0.832 5.302 4.470 0.001 0.000 0.302 55 S C -0.940 173.652 174.600 -0.013 0.000 1.096 55 S CA -0.852 57.246 58.200 -0.170 0.000 0.953 55 S CB 1.719 64.775 63.200 -0.241 0.000 1.107 55 S HN 0.583 nan 8.310 nan 0.000 0.503 56 F N -0.297 119.573 119.950 -0.133 0.000 2.620 56 F HA 0.899 5.426 4.527 0.001 0.000 0.320 56 F C -0.360 175.384 175.800 -0.094 0.000 1.069 56 F CA -0.949 56.864 58.000 -0.311 0.000 0.953 56 F CB 0.892 39.284 39.000 -1.013 0.000 1.322 56 F HN 0.624 nan 8.300 nan 0.000 0.479 57 S N 0.439 116.161 115.700 0.037 0.000 2.766 57 S HA 0.335 4.806 4.470 0.001 0.000 0.307 57 S C 0.469 174.967 174.600 -0.171 0.000 1.121 57 S CA -0.534 57.542 58.200 -0.206 0.000 0.980 57 S CB 1.499 64.552 63.200 -0.246 0.000 1.159 57 S HN 0.900 nan 8.310 nan 0.000 0.546 58 K N 0.400 120.625 120.400 -0.291 0.000 2.444 58 K HA -0.178 4.143 4.320 0.001 0.000 0.200 58 K C 0.439 176.751 176.600 -0.480 0.000 1.045 58 K CA 1.900 57.956 56.287 -0.385 0.000 0.934 58 K CB -0.695 31.628 32.500 -0.295 0.000 0.756 58 K HN 0.683 nan 8.250 nan 0.000 0.477 59 D N -1.136 119.097 120.400 -0.278 0.000 2.424 59 D HA -0.042 4.598 4.640 0.001 0.000 0.220 59 D C -0.461 175.853 176.300 0.023 0.000 1.150 59 D CA -0.471 53.416 54.000 -0.188 0.000 0.831 59 D CB -0.525 40.247 40.800 -0.045 0.000 0.981 59 D HN 0.515 nan 8.370 nan 0.000 0.500 60 W N 0.290 121.695 121.300 0.176 0.000 2.062 60 W HA -0.288 4.372 4.660 0.001 0.000 0.257 60 W C 0.706 177.299 176.519 0.124 0.000 1.024 60 W CA 0.449 57.832 57.345 0.064 0.000 0.471 60 W CB -2.433 26.924 29.460 -0.171 0.000 2.039 60 W HN 0.196 nan 8.180 nan 0.000 1.321 61 S N 1.080 116.965 115.700 0.309 0.000 2.560 61 S HA 0.456 4.926 4.470 0.001 0.000 0.284 61 S C 0.167 174.855 174.600 0.146 0.000 1.327 61 S CA -0.342 58.010 58.200 0.253 0.000 1.055 61 S CB 0.635 63.876 63.200 0.069 0.000 0.868 61 S HN 0.082 nan 8.310 nan 0.000 0.506 62 F N 2.454 122.268 119.950 -0.227 0.000 2.364 62 F HA 0.692 5.219 4.527 0.000 0.000 0.316 62 F C 0.120 175.611 175.800 -0.516 0.000 1.133 62 F CA -0.380 57.439 58.000 -0.302 0.000 1.051 62 F CB 0.785 39.572 39.000 -0.354 0.000 1.342 62 F HN 0.792 nan 8.300 nan 0.000 0.507 63 Y N -0.196 119.989 120.300 -0.192 0.000 2.643 63 Y HA 0.577 5.128 4.550 0.000 0.000 0.347 63 Y C -1.980 174.049 175.900 0.215 0.000 1.208 63 Y CA -2.256 55.851 58.100 0.012 0.000 1.245 63 Y CB 0.140 38.552 38.460 -0.080 0.000 1.369 63 Y HN 0.707 nan 8.280 nan 0.000 0.487 64 I N 3.402 124.098 120.570 0.210 0.000 2.913 64 I HA 0.607 4.778 4.170 0.001 0.000 0.302 64 I C -2.025 174.210 176.117 0.197 0.000 1.246 64 I CA -1.288 60.072 61.300 0.100 0.000 1.010 64 I CB 2.158 40.258 38.000 0.166 0.000 1.259 64 I HN 0.904 nan 8.210 nan 0.000 0.434 65 L N 6.419 127.759 121.223 0.195 0.000 2.264 65 L HA 0.689 5.029 4.340 0.001 0.000 0.287 65 L C -0.204 176.825 176.870 0.264 0.000 1.039 65 L CA -0.166 54.836 54.840 0.269 0.000 0.829 65 L CB 0.785 42.982 42.059 0.230 0.000 1.211 65 L HN 0.875 nan 8.230 nan 0.000 0.427 66 A N 5.822 128.765 122.820 0.205 0.000 2.295 66 A HA 0.789 5.109 4.320 0.001 0.000 0.318 66 A C -0.661 177.049 177.584 0.210 0.000 1.134 66 A CA -0.249 51.869 52.037 0.135 0.000 0.827 66 A CB 0.643 19.674 19.000 0.051 0.000 1.136 66 A HN 0.923 nan 8.150 nan 0.000 0.493 67 H N -0.900 118.139 119.070 -0.051 0.000 2.987 67 H HA 0.407 4.963 4.556 0.000 0.000 0.285 67 H C -1.473 173.821 175.328 -0.055 0.000 1.176 67 H CA 0.150 56.151 56.048 -0.079 0.000 1.596 67 H CB 0.150 29.859 29.762 -0.088 0.000 2.044 67 H HN 0.680 nan 8.280 nan 0.000 0.500 68 T N 0.472 115.052 114.554 0.043 0.000 2.598 68 T HA 0.353 4.703 4.350 0.001 0.000 0.254 68 T C -0.972 173.787 174.700 0.098 0.000 0.889 68 T CA -0.539 61.578 62.100 0.029 0.000 1.091 68 T CB 1.794 70.670 68.868 0.013 0.000 1.437 68 T HN 0.612 nan 8.240 nan 0.000 0.542 69 E N 0.321 120.600 120.200 0.133 0.000 2.222 69 E HA 0.573 4.923 4.350 0.001 0.000 0.267 69 E C -1.719 175.086 176.600 0.341 0.000 0.884 69 E CA -0.698 55.819 56.400 0.196 0.000 0.764 69 E CB 1.267 31.037 29.700 0.117 0.000 1.169 69 E HN 0.428 nan 8.360 nan 0.000 0.413 70 F N -0.278 119.651 119.950 -0.034 0.000 2.635 70 F HA 0.330 4.858 4.527 0.001 0.000 0.314 70 F C -0.795 174.984 175.800 -0.035 0.000 1.119 70 F CA -1.419 56.576 58.000 -0.009 0.000 1.000 70 F CB 0.621 39.501 39.000 -0.200 0.000 1.278 70 F HN 0.142 nan 8.300 nan 0.000 0.446 71 T N 2.687 117.215 114.554 -0.044 0.000 2.875 71 T HA 0.464 4.815 4.350 0.001 0.000 0.307 71 T C -2.404 172.220 174.700 -0.125 0.000 1.013 71 T CA -1.666 60.352 62.100 -0.136 0.000 0.970 71 T CB 0.284 69.156 68.868 0.007 0.000 0.986 71 T HN 0.614 nan 8.240 nan 0.000 0.536 72 P HA 0.120 nan 4.420 nan 0.000 0.267 72 P C -0.134 177.240 177.300 0.123 0.000 1.195 72 P CA 0.138 63.154 63.100 -0.141 0.000 0.773 72 P CB 0.547 32.107 31.700 -0.233 0.000 0.837 73 T N -1.113 113.603 114.554 0.269 0.000 2.696 73 T HA 0.297 4.648 4.350 0.001 0.000 0.291 73 T C 0.849 175.644 174.700 0.159 0.000 1.095 73 T CA -0.629 61.588 62.100 0.196 0.000 1.026 73 T CB 1.504 70.504 68.868 0.221 0.000 1.390 73 T HN 0.301 nan 8.240 nan 0.000 0.513 74 E N 0.218 120.486 120.200 0.112 0.000 2.102 74 E HA -0.030 4.321 4.350 0.001 0.000 0.190 74 E C 2.265 178.913 176.600 0.080 0.000 0.971 74 E CA 1.218 57.663 56.400 0.076 0.000 0.821 74 E CB -0.013 29.719 29.700 0.054 0.000 0.777 74 E HN 0.790 nan 8.360 nan 0.000 0.460 75 T N 0.686 115.297 114.554 0.096 0.000 2.571 75 T HA -0.112 4.238 4.350 0.001 0.000 0.255 75 T C 0.700 175.476 174.700 0.126 0.000 1.100 75 T CA 0.755 62.911 62.100 0.093 0.000 1.199 75 T CB -0.684 68.232 68.868 0.081 0.000 0.870 75 T HN -0.104 nan 8.240 nan 0.000 0.399 76 D N 3.097 123.613 120.400 0.192 0.000 2.458 76 D HA 0.172 4.812 4.640 0.001 0.000 0.243 76 D C -0.299 176.210 176.300 0.349 0.000 1.146 76 D CA 0.201 54.339 54.000 0.229 0.000 0.877 76 D CB 0.626 41.566 40.800 0.234 0.000 1.176 76 D HN 0.457 nan 8.370 nan 0.000 0.461 77 T N 1.842 116.533 114.554 0.229 0.000 2.799 77 T HA 0.353 4.703 4.350 0.001 0.000 0.286 77 T C -0.351 174.606 174.700 0.428 0.000 0.973 77 T CA -0.520 61.765 62.100 0.309 0.000 1.035 77 T CB 0.360 69.316 68.868 0.146 0.000 0.932 77 T HN 0.183 nan 8.240 nan 0.000 0.469 78 Y N 0.752 121.211 120.300 0.266 0.000 2.509 78 Y HA 0.749 5.300 4.550 0.000 0.000 0.341 78 Y C 0.250 176.276 175.900 0.210 0.000 1.038 78 Y CA -1.357 56.847 58.100 0.174 0.000 1.089 78 Y CB 1.849 40.325 38.460 0.027 0.000 1.241 78 Y HN 0.949 nan 8.280 nan 0.000 0.468 79 A N 0.429 123.397 122.820 0.247 0.000 2.602 79 A HA 0.736 5.056 4.320 0.001 0.000 0.290 79 A C -1.669 175.904 177.584 -0.019 0.000 1.114 79 A CA -0.728 51.341 52.037 0.053 0.000 0.683 79 A CB 1.167 20.041 19.000 -0.210 0.000 1.281 79 A HN 0.835 nan 8.150 nan 0.000 0.416 80 c N 0.011 118.565 118.600 -0.077 0.000 2.529 80 c HA 0.942 5.512 4.570 0.001 0.000 0.329 80 c C -0.178 173.854 174.090 -0.098 0.000 1.194 80 c CA -0.387 55.901 56.329 -0.069 0.000 1.779 80 c CB 1.202 43.680 42.510 -0.053 0.000 2.322 80 c HN 0.936 nan 8.230 nan 0.000 0.500 81 R N 3.123 123.578 120.500 -0.076 0.000 2.533 81 R HA 0.660 5.000 4.340 0.001 0.000 0.288 81 R C -2.151 174.110 176.300 -0.065 0.000 1.039 81 R CA -0.335 55.720 56.100 -0.077 0.000 0.909 81 R CB 1.654 31.912 30.300 -0.071 0.000 1.195 81 R HN 0.596 nan 8.270 nan 0.000 0.438 82 V N 4.522 124.397 119.914 -0.065 0.000 2.326 82 V HA 0.359 4.479 4.120 0.001 0.000 0.281 82 V C -0.405 175.659 176.094 -0.050 0.000 1.015 82 V CA -0.936 61.323 62.300 -0.068 0.000 0.823 82 V CB 1.325 33.096 31.823 -0.086 0.000 1.009 82 V HN 0.653 nan 8.190 nan 0.000 0.436 83 K N 3.872 124.244 120.400 -0.048 0.000 2.205 83 K HA 0.569 4.889 4.320 0.001 0.000 0.279 83 K C -0.370 176.229 176.600 -0.003 0.000 1.027 83 K CA -0.241 56.028 56.287 -0.030 0.000 0.932 83 K CB 0.490 32.962 32.500 -0.047 0.000 1.032 83 K HN 0.774 nan 8.250 nan 0.000 0.466 84 H N 1.707 120.719 119.070 -0.096 0.000 3.086 84 H HA 0.085 4.642 4.556 0.000 0.000 0.353 84 H C -0.600 174.693 175.328 -0.058 0.000 1.134 84 H CA -0.560 55.424 56.048 -0.107 0.000 1.248 84 H CB 1.456 31.115 29.762 -0.173 0.000 1.878 84 H HN 0.757 nan 8.280 nan 0.000 0.527 85 D N 2.084 122.522 120.400 0.064 0.000 2.411 85 D HA -0.105 4.536 4.640 0.001 0.000 0.226 85 D C 1.184 177.624 176.300 0.233 0.000 0.988 85 D CA 1.127 55.198 54.000 0.117 0.000 0.938 85 D CB 0.410 41.204 40.800 -0.010 0.000 0.883 85 D HN 0.449 nan 8.370 nan 0.000 0.525 86 S N 0.240 116.183 115.700 0.406 0.000 2.421 86 S HA 0.025 4.496 4.470 0.001 0.000 0.224 86 S C 1.225 175.865 174.600 0.066 0.000 1.035 86 S CA 0.006 58.294 58.200 0.147 0.000 0.953 86 S CB 0.029 63.221 63.200 -0.013 0.000 0.810 86 S HN 0.127 nan 8.310 nan 0.000 0.497 87 M N 1.598 121.232 119.600 0.058 0.000 2.211 87 M HA 0.443 4.924 4.480 0.001 0.000 0.356 87 M C 1.406 177.722 176.300 0.027 0.000 1.216 87 M CA -0.287 55.026 55.300 0.023 0.000 1.134 87 M CB 1.108 33.712 32.600 0.006 0.000 1.564 87 M HN 0.261 nan 8.290 nan 0.000 0.463 88 A N 2.744 125.574 122.820 0.016 0.000 1.824 88 A HA -0.087 4.233 4.320 0.001 0.000 0.215 88 A C 0.950 178.538 177.584 0.007 0.000 1.209 88 A CA 1.458 53.503 52.037 0.012 0.000 0.614 88 A CB -0.185 18.820 19.000 0.009 0.000 0.852 88 A HN 0.835 nan 8.150 nan 0.000 0.447 89 E N 0.309 120.510 120.200 0.002 0.000 2.264 89 E HA 0.498 4.848 4.350 0.001 0.000 0.260 89 E C -2.841 173.755 176.600 -0.007 0.000 0.961 89 E CA -2.170 54.228 56.400 -0.003 0.000 0.834 89 E CB 0.464 30.162 29.700 -0.004 0.000 1.230 89 E HN 0.104 nan 8.360 nan 0.000 0.412 90 P HA 0.090 nan 4.420 nan 0.000 0.271 90 P C -0.952 176.331 177.300 -0.028 0.000 1.238 90 P CA 0.179 63.266 63.100 -0.022 0.000 0.794 90 P CB 0.368 32.050 31.700 -0.029 0.000 0.959 91 K N 0.449 120.825 120.400 -0.040 0.000 2.358 91 K HA 0.448 4.768 4.320 0.001 0.000 0.260 91 K C -1.130 175.423 176.600 -0.078 0.000 0.956 91 K CA -0.281 55.977 56.287 -0.049 0.000 0.834 91 K CB 0.918 33.392 32.500 -0.044 0.000 1.102 91 K HN 0.316 nan 8.250 nan 0.000 0.431 92 T N 2.640 117.128 114.554 -0.110 0.000 2.812 92 T HA 0.383 4.733 4.350 0.001 0.000 0.282 92 T C -1.080 173.456 174.700 -0.273 0.000 0.990 92 T CA -0.517 61.467 62.100 -0.194 0.000 0.960 92 T CB 1.372 70.106 68.868 -0.223 0.000 0.948 92 T HN 0.190 nan 8.240 nan 0.000 0.438 93 V N 3.799 123.546 119.914 -0.278 0.000 2.680 93 V HA 0.522 4.642 4.120 0.001 0.000 0.309 93 V C -1.214 174.709 176.094 -0.285 0.000 1.052 93 V CA -0.898 61.272 62.300 -0.215 0.000 0.908 93 V CB 1.793 33.586 31.823 -0.051 0.000 1.001 93 V HN 0.774 nan 8.190 nan 0.000 0.431 94 Y N 1.734 122.081 120.300 0.077 0.000 2.352 94 Y HA 0.376 4.926 4.550 0.001 0.000 0.326 94 Y C -0.150 175.837 175.900 0.145 0.000 1.166 94 Y CA -0.607 57.552 58.100 0.099 0.000 1.182 94 Y CB 1.080 39.574 38.460 0.056 0.000 1.216 94 Y HN 0.751 nan 8.280 nan 0.000 0.474 95 W N 4.903 126.340 121.300 0.228 0.000 2.345 95 W HA 0.303 4.963 4.660 0.000 0.000 0.308 95 W C -0.953 175.653 176.519 0.146 0.000 1.273 95 W CA -1.006 56.412 57.345 0.121 0.000 1.243 95 W CB 0.371 29.839 29.460 0.015 0.000 1.260 95 W HN 0.473 nan 8.180 nan 0.000 0.509 96 D N 4.843 124.956 120.400 -0.479 0.000 2.308 96 D HA 0.271 4.912 4.640 0.001 0.000 0.242 96 D C 1.175 176.978 176.300 -0.829 0.000 1.059 96 D CA -0.474 53.171 54.000 -0.591 0.000 0.830 96 D CB 1.359 42.049 40.800 -0.182 0.000 1.161 96 D HN 0.540 nan 8.370 nan 0.000 0.494 97 R N 2.308 122.232 120.500 -0.959 0.000 2.211 97 R HA -0.098 4.243 4.340 0.001 0.000 0.240 97 R C 0.184 176.454 176.300 -0.050 0.000 1.144 97 R CA 1.042 56.858 56.100 -0.474 0.000 0.992 97 R CB 0.111 30.189 30.300 -0.370 0.000 0.869 97 R HN 0.538 nan 8.270 nan 0.000 0.462 98 D N -0.344 120.009 120.400 -0.078 0.000 2.338 98 D HA 0.052 4.693 4.640 0.001 0.000 0.208 98 D C 0.656 176.985 176.300 0.049 0.000 0.997 98 D CA 0.537 54.540 54.000 0.004 0.000 0.880 98 D CB 0.248 41.036 40.800 -0.019 0.000 0.980 98 D HN 0.025 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.637 119.600 0.061 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.364 55.300 0.106 0.000 0.988 99 M CB 0.000 32.661 32.600 0.102 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411