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 2zok_1_D 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 0.000 176.184 176.117 0.112 0.000 1.063 1 I CA 0.000 61.315 61.300 0.025 0.000 1.566 1 I CB 0.000 38.005 38.000 0.008 0.000 1.214 2 Q N 2.571 122.440 119.800 0.116 0.000 2.339 2 Q HA 0.523 4.863 4.340 0.000 0.000 0.268 2 Q C -1.284 174.836 176.000 0.199 0.000 1.027 2 Q CA -0.449 55.461 55.803 0.178 0.000 0.759 2 Q CB 1.789 30.604 28.738 0.129 0.000 1.244 2 Q HN 0.094 nan 8.270 nan 0.000 0.464 3 K N 1.892 122.466 120.400 0.291 0.000 2.323 3 K HA 0.385 4.705 4.320 0.000 0.000 0.259 3 K C -0.755 175.966 176.600 0.201 0.000 0.947 3 K CA -0.572 55.851 56.287 0.225 0.000 0.819 3 K CB 1.857 34.491 32.500 0.223 0.000 1.109 3 K HN 0.403 nan 8.250 nan 0.000 0.429 4 T N 5.303 119.938 114.554 0.136 0.000 2.779 4 T HA 0.137 4.487 4.350 0.000 0.000 0.296 4 T C -2.309 172.419 174.700 0.047 0.000 0.938 4 T CA -1.256 60.897 62.100 0.087 0.000 1.119 4 T CB 0.365 69.281 68.868 0.080 0.000 0.891 4 T HN 0.267 nan 8.240 nan 0.000 0.526 5 P HA 0.096 nan 4.420 nan 0.000 0.268 5 P C -0.312 177.003 177.300 0.025 0.000 1.204 5 P CA -0.324 62.778 63.100 0.003 0.000 0.768 5 P CB 0.476 32.064 31.700 -0.187 0.000 0.842 6 Q N 2.438 122.266 119.800 0.048 0.000 2.243 6 Q HA 0.465 4.805 4.340 0.000 0.000 0.252 6 Q C -0.031 175.982 176.000 0.020 0.000 0.909 6 Q CA -0.223 55.597 55.803 0.029 0.000 0.922 6 Q CB 1.155 29.907 28.738 0.023 0.000 1.215 6 Q HN 0.437 nan 8.270 nan 0.000 0.427 7 I N 1.750 122.346 120.570 0.044 0.000 2.498 7 I HA 0.279 4.449 4.170 0.000 0.000 0.290 7 I C -0.155 176.048 176.117 0.143 0.000 1.032 7 I CA -0.540 60.803 61.300 0.071 0.000 1.073 7 I CB 1.759 39.783 38.000 0.040 0.000 1.251 7 I HN 0.264 nan 8.210 nan 0.000 0.426 8 Q N 4.961 124.910 119.800 0.248 0.000 2.353 8 Q HA 0.693 5.033 4.340 0.000 0.000 0.268 8 Q C -1.336 174.907 176.000 0.406 0.000 1.045 8 Q CA -0.958 55.056 55.803 0.351 0.000 0.811 8 Q CB 3.525 32.507 28.738 0.406 0.000 1.305 8 Q HN 0.392 nan 8.270 nan 0.000 0.447 9 V N 3.529 123.665 119.914 0.371 0.000 2.448 9 V HA 0.608 4.728 4.120 0.000 0.000 0.295 9 V C -1.170 175.184 176.094 0.432 0.000 1.025 9 V CA -0.633 61.807 62.300 0.233 0.000 0.859 9 V CB 0.470 32.398 31.823 0.176 0.000 0.988 9 V HN 0.759 nan 8.190 nan 0.000 0.431 10 Y N 1.617 121.985 120.300 0.113 0.000 2.702 10 Y HA 0.723 5.273 4.550 0.000 0.000 0.336 10 Y C -0.324 175.546 175.900 -0.051 0.000 1.203 10 Y CA -1.275 56.950 58.100 0.208 0.000 1.072 10 Y CB 0.776 39.331 38.460 0.160 0.000 1.327 10 Y HN 0.534 nan 8.280 nan 0.000 0.456 11 S N 0.836 116.628 115.700 0.154 0.000 2.654 11 S HA 0.442 4.912 4.470 0.000 0.000 0.283 11 S C 0.810 175.451 174.600 0.068 0.000 1.180 11 S CA -0.511 57.684 58.200 -0.008 0.000 1.021 11 S CB 2.137 65.482 63.200 0.242 0.000 1.018 11 S HN 1.003 nan 8.310 nan 0.000 0.532 12 R N 0.447 120.904 120.500 -0.072 0.000 2.092 12 R HA -0.036 4.304 4.340 0.000 0.000 0.231 12 R C 0.052 176.159 176.300 -0.321 0.000 1.119 12 R CA 1.178 57.132 56.100 -0.244 0.000 0.970 12 R CB -0.080 29.964 30.300 -0.426 0.000 0.864 12 R HN 0.769 nan 8.270 nan 0.000 0.440 13 H N -0.810 118.324 119.070 0.107 0.000 2.797 13 H HA 0.344 4.900 4.556 0.000 0.000 0.372 13 H C -2.449 172.954 175.328 0.125 0.000 1.168 13 H CA -2.807 53.294 56.048 0.088 0.000 1.163 13 H CB 1.551 31.343 29.762 0.049 0.000 1.778 13 H HN -0.013 nan 8.280 nan 0.000 0.551 14 P HA 0.022 nan 4.420 nan 0.000 0.264 14 P C -2.339 175.079 177.300 0.196 0.000 1.193 14 P CA -0.802 62.415 63.100 0.195 0.000 0.763 14 P CB -0.137 31.642 31.700 0.132 0.000 0.810 15 P HA 0.093 nan 4.420 nan 0.000 0.276 15 P C -0.767 176.614 177.300 0.135 0.000 1.230 15 P CA 0.135 63.380 63.100 0.243 0.000 0.776 15 P CB 0.919 32.907 31.700 0.480 0.000 0.888 16 E N 1.784 122.027 120.200 0.071 0.000 2.260 16 E HA 0.267 4.617 4.350 0.000 0.000 0.266 16 E C -0.688 175.919 176.600 0.011 0.000 0.887 16 E CA -1.062 55.362 56.400 0.039 0.000 0.777 16 E CB 0.692 30.403 29.700 0.018 0.000 1.205 16 E HN 0.232 nan 8.360 nan 0.000 0.414 17 N N 1.704 120.423 118.700 0.032 0.000 2.217 17 N HA -0.010 4.730 4.740 0.000 0.000 0.268 17 N C 1.187 176.692 175.510 -0.008 0.000 1.290 17 N CA 2.007 55.070 53.050 0.022 0.000 0.831 17 N CB 0.675 39.188 38.487 0.043 0.000 1.057 17 N HN 1.020 nan 8.380 nan 0.000 0.481 18 G N 1.313 110.096 108.800 -0.028 0.000 2.284 18 G HA2 -0.294 3.666 3.960 0.000 0.000 0.230 18 G HA3 -0.294 3.666 3.960 0.000 0.000 0.230 18 G C 0.231 175.097 174.900 -0.057 0.000 1.021 18 G CA 0.241 45.321 45.100 -0.032 0.000 0.619 18 G HN 0.636 nan 8.290 nan 0.000 0.510 19 K N 1.951 122.304 120.400 -0.079 0.000 2.227 19 K HA 0.529 4.849 4.320 0.000 0.000 0.280 19 K C -2.516 173.996 176.600 -0.147 0.000 1.041 19 K CA -2.111 54.121 56.287 -0.091 0.000 0.905 19 K CB 1.226 33.682 32.500 -0.074 0.000 1.068 19 K HN 0.014 nan 8.250 nan 0.000 0.470 20 P HA 0.022 nan 4.420 nan 0.000 0.263 20 P C -0.980 176.256 177.300 -0.106 0.000 1.195 20 P CA 0.041 63.066 63.100 -0.125 0.000 0.762 20 P CB 0.620 32.284 31.700 -0.060 0.000 0.799 21 N N 2.891 121.500 118.700 -0.152 0.000 3.439 21 N HA 0.582 5.322 4.740 0.000 0.000 0.343 21 N C -1.422 174.194 175.510 0.178 0.000 1.597 21 N CA -0.621 52.424 53.050 -0.009 0.000 0.733 21 N CB 1.179 39.537 38.487 -0.214 0.000 1.973 21 N HN 0.093 nan 8.380 nan 0.000 0.646 22 I N 1.340 122.095 120.570 0.310 0.000 2.571 22 I HA 0.315 4.485 4.170 0.000 0.000 0.289 22 I C -1.164 174.889 176.117 -0.107 0.000 1.115 22 I CA -0.582 60.815 61.300 0.161 0.000 1.045 22 I CB 2.419 40.446 38.000 0.044 0.000 1.238 22 I HN 0.322 nan 8.210 nan 0.000 0.424 23 L N 7.227 128.107 121.223 -0.572 0.000 2.289 23 L HA 0.561 4.901 4.340 0.000 0.000 0.285 23 L C -0.671 175.844 176.870 -0.591 0.000 1.049 23 L CA 0.086 54.306 54.840 -1.035 0.000 0.804 23 L CB 0.737 41.742 42.059 -1.757 0.000 1.195 23 L HN 0.484 nan 8.230 nan 0.000 0.428 24 N N 3.154 121.452 118.700 -0.671 0.000 2.361 24 N HA 0.404 5.144 4.740 0.000 0.000 0.302 24 N C -1.458 173.748 175.510 -0.507 0.000 1.074 24 N CA -0.325 52.372 53.050 -0.588 0.000 0.850 24 N CB 1.916 39.833 38.487 -0.949 0.000 1.228 24 N HN 0.613 nan 8.380 nan 0.000 0.491 25 c N 3.819 122.292 118.600 -0.210 0.000 2.344 25 c HA 0.429 4.999 4.570 0.000 0.000 0.326 25 c C -1.088 173.089 174.090 0.144 0.000 1.201 25 c CA -0.716 55.582 56.329 -0.051 0.000 1.410 25 c CB -1.304 41.175 42.510 -0.051 0.000 2.070 25 c HN 0.642 nan 8.230 nan 0.000 0.445 26 Y N 5.813 126.174 120.300 0.103 0.000 2.342 26 Y HA 0.668 5.218 4.550 0.000 0.000 0.338 26 Y C -0.631 175.384 175.900 0.192 0.000 0.965 26 Y CA -0.643 57.577 58.100 0.200 0.000 1.159 26 Y CB 1.209 39.877 38.460 0.346 0.000 1.157 26 Y HN 0.523 nan 8.280 nan 0.000 0.486 27 V N 6.500 126.401 119.914 -0.021 0.000 2.444 27 V HA 0.605 4.725 4.120 0.000 0.000 0.294 27 V C -0.203 175.934 176.094 0.071 0.000 1.022 27 V CA -0.425 61.877 62.300 0.003 0.000 0.850 27 V CB 1.506 33.337 31.823 0.014 0.000 0.992 27 V HN 0.871 nan 8.190 nan 0.000 0.426 28 T N 0.680 115.244 114.554 0.017 0.000 2.838 28 T HA 0.563 4.913 4.350 0.000 0.000 0.292 28 T C -0.222 174.553 174.700 0.125 0.000 1.113 28 T CA -0.639 61.459 62.100 -0.004 0.000 1.008 28 T CB 1.974 70.674 68.868 -0.279 0.000 1.259 28 T HN 0.513 nan 8.240 nan 0.000 0.520 29 Q N -0.280 119.530 119.800 0.017 0.000 2.494 29 Q HA -0.151 4.189 4.340 0.000 0.000 0.272 29 Q C -0.787 175.283 176.000 0.117 0.000 1.145 29 Q CA 0.704 56.533 55.803 0.042 0.000 0.943 29 Q CB -2.195 26.571 28.738 0.046 0.000 1.338 29 Q HN 0.774 nan 8.270 nan 0.000 0.492 30 F N -1.855 118.136 119.950 0.069 0.000 2.523 30 F HA 0.883 5.410 4.527 0.000 0.000 0.329 30 F C -0.020 175.918 175.800 0.230 0.000 1.061 30 F CA -1.060 56.931 58.000 -0.016 0.000 0.967 30 F CB 1.564 40.343 39.000 -0.369 0.000 1.218 30 F HN 0.021 nan 8.300 nan 0.000 0.480 31 H N 1.499 120.815 119.070 0.410 0.000 3.129 31 H HA 0.299 4.855 4.556 0.000 0.000 0.342 31 H C -3.130 172.477 175.328 0.465 0.000 1.092 31 H CA -1.368 54.934 56.048 0.423 0.000 1.310 31 H CB 3.139 33.073 29.762 0.286 0.000 1.932 31 H HN 0.531 nan 8.280 nan 0.000 0.507 32 P HA 0.160 nan 4.420 nan 0.000 0.276 32 P C -2.269 175.039 177.300 0.013 0.000 1.261 32 P CA -1.212 61.923 63.100 0.058 0.000 0.800 32 P CB 1.224 32.962 31.700 0.062 0.000 1.066 33 P HA -0.110 nan 4.420 nan 0.000 0.221 33 P C 0.616 177.887 177.300 -0.047 0.000 1.150 33 P CA 1.226 63.969 63.100 -0.595 0.000 0.800 33 P CB -0.461 30.350 31.700 -1.482 0.000 0.787 34 H N 0.327 119.336 119.070 -0.102 0.000 3.004 34 H HA 0.351 4.908 4.556 0.000 0.000 0.316 34 H C -0.184 175.141 175.328 -0.006 0.000 1.014 34 H CA 0.597 56.608 56.048 -0.062 0.000 1.454 34 H CB -0.318 29.387 29.762 -0.095 0.000 1.472 34 H HN -0.027 nan 8.280 nan 0.000 0.571 35 I N 3.719 123.921 120.570 -0.613 0.000 2.908 35 I HA 0.238 4.408 4.170 0.000 0.000 0.300 35 I C -1.449 174.397 176.117 -0.451 0.000 1.385 35 I CA -0.568 60.493 61.300 -0.399 0.000 1.004 35 I CB 1.916 39.606 38.000 -0.516 0.000 1.309 35 I HN 0.709 nan 8.210 nan 0.000 0.449 36 E N 6.989 127.025 120.200 -0.273 0.000 2.191 36 E HA 0.558 4.908 4.350 0.000 0.000 0.263 36 E C -1.341 175.169 176.600 -0.149 0.000 0.881 36 E CA -0.468 55.819 56.400 -0.189 0.000 0.757 36 E CB 2.442 32.079 29.700 -0.105 0.000 1.147 36 E HN 0.357 nan 8.360 nan 0.000 0.414 37 I N 2.859 123.349 120.570 -0.134 0.000 2.418 37 I HA 0.221 4.391 4.170 0.000 0.000 0.287 37 I C -0.359 175.706 176.117 -0.086 0.000 1.008 37 I CA -0.568 60.665 61.300 -0.111 0.000 1.104 37 I CB 1.507 39.444 38.000 -0.105 0.000 1.264 37 I HN 0.338 nan 8.210 nan 0.000 0.438 38 Q N 6.600 126.352 119.800 -0.079 0.000 2.342 38 Q HA 0.653 4.993 4.340 0.000 0.000 0.267 38 Q C -1.087 174.869 176.000 -0.074 0.000 1.038 38 Q CA -0.784 54.977 55.803 -0.069 0.000 0.832 38 Q CB 3.212 31.914 28.738 -0.060 0.000 1.323 38 Q HN 0.550 nan 8.270 nan 0.000 0.448 39 M N 2.979 122.538 119.600 -0.068 0.000 2.336 39 M HA 0.501 4.981 4.480 0.000 0.000 0.342 39 M C -1.025 175.252 176.300 -0.039 0.000 1.128 39 M CA -0.536 54.725 55.300 -0.065 0.000 1.016 39 M CB 1.226 33.777 32.600 -0.082 0.000 1.665 39 M HN 0.358 nan 8.290 nan 0.000 0.445 40 L N 2.876 124.081 121.223 -0.030 0.000 2.362 40 L HA 0.584 4.924 4.340 0.000 0.000 0.275 40 L C -0.418 176.430 176.870 -0.035 0.000 0.998 40 L CA -0.678 54.143 54.840 -0.032 0.000 0.820 40 L CB 1.981 44.006 42.059 -0.057 0.000 1.270 40 L HN 0.621 nan 8.230 nan 0.000 0.415 41 K N 3.682 124.029 120.400 -0.090 0.000 2.358 41 K HA 0.299 4.619 4.320 0.000 0.000 0.260 41 K C -0.379 176.107 176.600 -0.189 0.000 0.956 41 K CA -0.463 55.648 56.287 -0.293 0.000 0.834 41 K CB 0.752 33.093 32.500 -0.265 0.000 1.102 41 K HN 0.672 nan 8.250 nan 0.000 0.431 42 N N 3.206 121.793 118.700 -0.188 0.000 2.727 42 N HA -0.216 4.524 4.740 0.000 0.000 0.249 42 N C 0.513 176.017 175.510 -0.011 0.000 1.048 42 N CA 1.383 54.392 53.050 -0.068 0.000 0.714 42 N CB -1.263 37.182 38.487 -0.069 0.000 0.959 42 N HN 1.117 nan 8.380 nan 0.000 0.544 43 G N -0.937 107.874 108.800 0.018 0.000 2.184 43 G HA2 -0.370 3.590 3.960 0.000 0.000 0.264 43 G HA3 -0.370 3.590 3.960 0.000 0.000 0.264 43 G C 0.013 174.914 174.900 0.001 0.000 0.975 43 G CA 1.029 46.149 45.100 0.033 0.000 0.642 43 G HN 0.656 nan 8.290 nan 0.000 0.536 44 K N 0.717 121.106 120.400 -0.018 0.000 2.207 44 K HA 0.510 4.830 4.320 0.000 0.000 0.255 44 K C 0.303 176.889 176.600 -0.023 0.000 0.941 44 K CA -0.914 55.362 56.287 -0.018 0.000 0.825 44 K CB 0.729 33.220 32.500 -0.016 0.000 1.119 44 K HN 0.106 nan 8.250 nan 0.000 0.430 45 K N 3.651 124.040 120.400 -0.019 0.000 2.472 45 K HA 0.043 4.363 4.320 0.000 0.000 0.280 45 K C -0.114 176.477 176.600 -0.014 0.000 1.028 45 K CA 0.290 56.564 56.287 -0.021 0.000 1.045 45 K CB 0.204 32.691 32.500 -0.022 0.000 0.902 45 K HN 0.466 nan 8.250 nan 0.000 0.478 46 I N 6.223 126.786 120.570 -0.011 0.000 2.452 46 I HA 0.016 4.186 4.170 0.000 0.000 0.287 46 I C -1.349 174.759 176.117 -0.016 0.000 1.079 46 I CA -1.725 59.574 61.300 -0.001 0.000 1.387 46 I CB 0.871 38.879 38.000 0.013 0.000 1.404 46 I HN 0.482 nan 8.210 nan 0.000 0.522 47 P HA -0.056 nan 4.420 nan 0.000 0.222 47 P C 0.264 177.547 177.300 -0.028 0.000 1.153 47 P CA 0.827 63.916 63.100 -0.018 0.000 0.798 47 P CB 0.205 31.898 31.700 -0.011 0.000 0.796 48 K N 0.857 121.240 120.400 -0.030 0.000 2.356 48 K HA 0.360 4.680 4.320 0.000 0.000 0.243 48 K C -1.370 175.183 176.600 -0.078 0.000 1.072 48 K CA -0.380 55.880 56.287 -0.046 0.000 1.014 48 K CB 0.313 32.792 32.500 -0.034 0.000 1.523 48 K HN -0.230 nan 8.250 nan 0.000 0.455 49 V N 4.383 124.239 119.914 -0.096 0.000 2.378 49 V HA 0.230 4.350 4.120 0.000 0.000 0.288 49 V C -0.237 175.747 176.094 -0.183 0.000 1.016 49 V CA -0.947 61.267 62.300 -0.143 0.000 0.840 49 V CB 1.525 33.281 31.823 -0.111 0.000 0.994 49 V HN 0.616 nan 8.190 nan 0.000 0.431 50 E N 5.128 125.130 120.200 -0.330 0.000 2.331 50 E HA 0.482 4.832 4.350 0.000 0.000 0.272 50 E C -0.640 175.797 176.600 -0.272 0.000 1.036 50 E CA -0.265 55.910 56.400 -0.374 0.000 0.864 50 E CB 1.481 30.758 29.700 -0.705 0.000 1.035 50 E HN 0.440 nan 8.360 nan 0.000 0.408 51 M N 1.225 120.771 119.600 -0.089 0.000 2.326 51 M HA 0.190 4.670 4.480 0.000 0.000 0.306 51 M C 0.156 176.507 176.300 0.086 0.000 1.054 51 M CA -0.837 54.474 55.300 0.019 0.000 0.922 51 M CB 1.890 34.489 32.600 -0.001 0.000 1.632 51 M HN 0.451 nan 8.290 nan 0.000 0.436 52 S N 1.242 117.031 115.700 0.148 0.000 2.584 52 S HA 0.187 4.658 4.470 0.000 0.000 0.270 52 S C -0.198 174.444 174.600 0.071 0.000 1.346 52 S CA -0.532 57.742 58.200 0.123 0.000 1.018 52 S CB 0.501 63.787 63.200 0.143 0.000 0.899 52 S HN 0.596 nan 8.310 nan 0.000 0.542 53 D N 1.318 121.748 120.400 0.049 0.000 2.399 53 D HA 0.045 4.685 4.640 0.000 0.000 0.241 53 D C 0.401 176.703 176.300 0.003 0.000 1.133 53 D CA 0.099 54.116 54.000 0.028 0.000 0.890 53 D CB 0.280 41.095 40.800 0.026 0.000 1.201 53 D HN 0.718 nan 8.370 nan 0.000 0.432 54 M N 1.475 121.088 119.600 0.021 0.000 2.290 54 M HA -0.055 4.426 4.480 0.000 0.000 0.356 54 M C -0.753 175.551 176.300 0.008 0.000 1.448 54 M CA 1.042 56.367 55.300 0.041 0.000 0.993 54 M CB 0.000 32.652 32.600 0.086 0.000 1.934 54 M HN 0.176 nan 8.290 nan 0.000 0.461 55 S N 4.998 120.628 115.700 -0.116 0.000 2.556 55 S HA 0.785 5.255 4.470 0.000 0.000 0.271 55 S C -1.200 173.225 174.600 -0.291 0.000 1.135 55 S CA -0.786 57.235 58.200 -0.298 0.000 0.858 55 S CB 1.599 64.428 63.200 -0.619 0.000 1.114 55 S HN 0.689 nan 8.310 nan 0.000 0.468 56 F N -0.703 119.084 119.950 -0.271 0.000 2.640 56 F HA 0.929 5.456 4.527 0.000 0.000 0.324 56 F C -0.103 175.706 175.800 0.016 0.000 1.077 56 F CA -0.844 56.981 58.000 -0.290 0.000 0.965 56 F CB 0.786 39.319 39.000 -0.778 0.000 1.351 56 F HN 0.433 nan 8.300 nan 0.000 0.487 57 S N 0.196 116.028 115.700 0.219 0.000 2.758 57 S HA 0.318 4.788 4.470 0.000 0.000 0.292 57 S C 0.848 175.426 174.600 -0.036 0.000 1.131 57 S CA -0.903 57.334 58.200 0.060 0.000 0.997 57 S CB 1.577 64.787 63.200 0.017 0.000 1.111 57 S HN 0.780 nan 8.310 nan 0.000 0.552 58 K N 0.779 121.089 120.400 -0.150 0.000 2.152 58 K HA -0.176 4.144 4.320 0.000 0.000 0.206 58 K C 0.776 177.133 176.600 -0.405 0.000 1.048 58 K CA 1.811 57.930 56.287 -0.279 0.000 0.933 58 K CB -0.285 32.090 32.500 -0.209 0.000 0.721 58 K HN 0.655 nan 8.250 nan 0.000 0.447 59 D N -2.096 118.170 120.400 -0.224 0.000 2.336 59 D HA -0.122 4.518 4.640 0.000 0.000 0.229 59 D C -0.123 176.163 176.300 -0.024 0.000 1.061 59 D CA 0.133 54.037 54.000 -0.160 0.000 0.875 59 D CB -0.471 40.312 40.800 -0.028 0.000 0.904 59 D HN 0.458 nan 8.370 nan 0.000 0.525 60 W N -0.162 121.150 121.300 0.019 0.000 1.440 60 W HA -0.295 4.365 4.660 0.000 0.000 0.242 60 W C 0.421 176.795 176.519 -0.242 0.000 0.991 60 W CA 0.472 57.746 57.345 -0.119 0.000 0.407 60 W CB -2.318 27.029 29.460 -0.188 0.000 1.999 60 W HN 0.192 nan 8.180 nan 0.000 1.219 61 S N 0.668 116.412 115.700 0.073 0.000 2.592 61 S HA 0.642 5.112 4.470 0.000 0.000 0.271 61 S C -0.238 174.237 174.600 -0.209 0.000 1.326 61 S CA -0.609 57.605 58.200 0.023 0.000 1.024 61 S CB 1.004 64.244 63.200 0.067 0.000 0.921 61 S HN 0.065 nan 8.310 nan 0.000 0.527 62 F N 1.295 121.046 119.950 -0.331 0.000 2.380 62 F HA 0.622 5.149 4.527 0.000 0.000 0.321 62 F C 0.163 175.510 175.800 -0.756 0.000 1.103 62 F CA -0.516 57.148 58.000 -0.559 0.000 1.067 62 F CB 1.019 39.527 39.000 -0.819 0.000 1.265 62 F HN 0.787 nan 8.300 nan 0.000 0.517 63 Y N -0.003 120.140 120.300 -0.262 0.000 2.609 63 Y HA 0.809 5.359 4.550 0.000 0.000 0.336 63 Y C -1.914 174.101 175.900 0.191 0.000 1.129 63 Y CA -1.868 56.196 58.100 -0.061 0.000 1.040 63 Y CB 1.278 39.688 38.460 -0.083 0.000 1.310 63 Y HN 0.519 nan 8.280 nan 0.000 0.460 64 I N 2.402 123.203 120.570 0.384 0.000 2.775 64 I HA 0.492 4.662 4.170 0.000 0.000 0.295 64 I C -2.091 174.246 176.117 0.366 0.000 1.287 64 I CA -0.749 60.728 61.300 0.295 0.000 1.029 64 I CB 2.315 40.468 38.000 0.256 0.000 1.282 64 I HN 0.790 nan 8.210 nan 0.000 0.426 65 L N 7.304 128.738 121.223 0.352 0.000 2.298 65 L HA 0.914 5.254 4.340 0.000 0.000 0.284 65 L C -0.569 176.444 176.870 0.238 0.000 1.013 65 L CA 0.011 55.057 54.840 0.344 0.000 0.824 65 L CB 1.110 43.351 42.059 0.302 0.000 1.221 65 L HN 0.660 nan 8.230 nan 0.000 0.418 66 A N 4.056 126.974 122.820 0.162 0.000 2.312 66 A HA 0.801 5.121 4.320 0.000 0.000 0.328 66 A C -1.069 176.568 177.584 0.088 0.000 1.158 66 A CA -0.224 51.865 52.037 0.087 0.000 0.821 66 A CB 0.408 19.406 19.000 -0.004 0.000 1.170 66 A HN 1.011 nan 8.150 nan 0.000 0.490 67 H N -1.738 117.276 119.070 -0.094 0.000 3.017 67 H HA 0.860 5.416 4.556 0.000 0.000 0.346 67 H C -0.833 174.423 175.328 -0.119 0.000 1.286 67 H CA -0.380 55.581 56.048 -0.146 0.000 1.120 67 H CB 1.835 31.515 29.762 -0.136 0.000 1.860 67 H HN 0.625 nan 8.280 nan 0.000 0.542 68 T N 1.021 115.511 114.554 -0.108 0.000 3.159 68 T HA 0.144 4.494 4.350 0.000 0.000 0.343 68 T C -1.508 173.174 174.700 -0.029 0.000 1.364 68 T CA -0.956 61.078 62.100 -0.111 0.000 1.102 68 T CB 1.205 69.998 68.868 -0.125 0.000 1.263 68 T HN 0.700 nan 8.240 nan 0.000 0.477 69 E N 3.643 123.860 120.200 0.028 0.000 2.415 69 E HA 0.360 4.711 4.350 0.000 0.000 0.263 69 E C -0.453 176.244 176.600 0.162 0.000 0.995 69 E CA 0.104 56.561 56.400 0.094 0.000 0.915 69 E CB 0.255 29.990 29.700 0.059 0.000 0.951 69 E HN 0.482 nan 8.360 nan 0.000 0.449 70 F N -1.383 118.474 119.950 -0.155 0.000 2.601 70 F HA 0.474 5.001 4.527 0.000 0.000 0.309 70 F C -0.916 174.795 175.800 -0.148 0.000 1.089 70 F CA -1.510 56.374 58.000 -0.192 0.000 0.940 70 F CB 1.298 39.994 39.000 -0.505 0.000 1.273 70 F HN -0.001 nan 8.300 nan 0.000 0.450 71 T N 4.925 119.319 114.554 -0.266 0.000 2.770 71 T HA 0.447 4.797 4.350 0.000 0.000 0.297 71 T C -2.720 171.750 174.700 -0.384 0.000 0.997 71 T CA -1.206 60.663 62.100 -0.385 0.000 0.949 71 T CB 0.992 69.776 68.868 -0.141 0.000 0.941 71 T HN 0.398 nan 8.240 nan 0.000 0.457 72 P HA 0.154 nan 4.420 nan 0.000 0.266 72 P C 0.026 177.370 177.300 0.074 0.000 1.195 72 P CA -0.073 62.925 63.100 -0.170 0.000 0.768 72 P CB 0.448 32.109 31.700 -0.064 0.000 0.838 73 T N -1.769 112.928 114.554 0.239 0.000 2.858 73 T HA 0.321 4.671 4.350 0.000 0.000 0.285 73 T C 0.976 175.788 174.700 0.188 0.000 1.052 73 T CA -0.469 61.734 62.100 0.172 0.000 1.009 73 T CB 1.606 70.560 68.868 0.143 0.000 1.241 73 T HN 0.221 nan 8.240 nan 0.000 0.542 74 E N -0.010 120.264 120.200 0.122 0.000 2.208 74 E HA -0.025 4.325 4.350 0.000 0.000 0.193 74 E C 1.887 178.548 176.600 0.101 0.000 0.988 74 E CA 2.037 58.495 56.400 0.097 0.000 0.828 74 E CB -0.359 29.377 29.700 0.060 0.000 0.763 74 E HN 0.848 nan 8.360 nan 0.000 0.478 75 T N -2.881 111.738 114.554 0.108 0.000 3.038 75 T HA 0.101 4.451 4.350 0.000 0.000 0.244 75 T C 0.351 175.112 174.700 0.101 0.000 1.016 75 T CA -0.220 61.930 62.100 0.084 0.000 1.098 75 T CB -0.240 68.661 68.868 0.054 0.000 0.954 75 T HN -0.131 nan 8.240 nan 0.000 0.469 76 D N 4.072 124.554 120.400 0.138 0.000 2.487 76 D HA 0.184 4.824 4.640 0.000 0.000 0.243 76 D C 0.503 176.894 176.300 0.151 0.000 1.154 76 D CA 0.623 54.678 54.000 0.091 0.000 0.876 76 D CB 1.150 42.017 40.800 0.111 0.000 1.161 76 D HN 0.607 nan 8.370 nan 0.000 0.478 77 T N 0.200 114.768 114.554 0.024 0.000 2.875 77 T HA 0.540 4.890 4.350 0.000 0.000 0.284 77 T C -0.501 174.196 174.700 -0.005 0.000 0.995 77 T CA -0.632 61.560 62.100 0.153 0.000 1.060 77 T CB 0.707 69.671 68.868 0.160 0.000 0.967 77 T HN 0.192 nan 8.240 nan 0.000 0.476 78 Y N 0.541 121.055 120.300 0.357 0.000 2.499 78 Y HA 0.707 5.257 4.550 0.000 0.000 0.347 78 Y C 0.266 176.280 175.900 0.189 0.000 0.987 78 Y CA -0.820 57.410 58.100 0.217 0.000 1.044 78 Y CB 2.455 40.990 38.460 0.125 0.000 1.245 78 Y HN 1.190 nan 8.280 nan 0.000 0.461 79 A N 0.825 123.720 122.820 0.125 0.000 2.593 79 A HA 0.752 5.072 4.320 0.000 0.000 0.290 79 A C -1.858 175.660 177.584 -0.111 0.000 1.126 79 A CA -0.737 51.233 52.037 -0.112 0.000 0.695 79 A CB 1.312 19.981 19.000 -0.552 0.000 1.290 79 A HN 0.825 nan 8.150 nan 0.000 0.414 80 c N 0.497 119.009 118.600 -0.147 0.000 2.482 80 c HA 0.863 5.433 4.570 0.000 0.000 0.317 80 c C -0.303 173.710 174.090 -0.128 0.000 1.197 80 c CA -0.466 55.796 56.329 -0.111 0.000 1.432 80 c CB 0.755 43.222 42.510 -0.072 0.000 2.062 80 c HN 0.959 nan 8.230 nan 0.000 0.471 81 R N 4.650 125.085 120.500 -0.109 0.000 2.439 81 R HA 0.766 5.106 4.340 0.000 0.000 0.310 81 R C -1.900 174.351 176.300 -0.082 0.000 0.955 81 R CA -0.339 55.703 56.100 -0.097 0.000 0.853 81 R CB 1.460 31.706 30.300 -0.091 0.000 1.171 81 R HN 0.626 nan 8.270 nan 0.000 0.449 82 V N 5.030 124.899 119.914 -0.075 0.000 2.409 82 V HA 0.348 4.468 4.120 0.000 0.000 0.291 82 V C -0.383 175.675 176.094 -0.060 0.000 1.020 82 V CA -0.753 61.493 62.300 -0.090 0.000 0.848 82 V CB 1.626 33.381 31.823 -0.113 0.000 0.990 82 V HN 0.683 nan 8.190 nan 0.000 0.430 83 K N 4.543 124.908 120.400 -0.059 0.000 2.235 83 K HA 0.514 4.834 4.320 0.000 0.000 0.266 83 K C -1.060 175.548 176.600 0.015 0.000 0.980 83 K CA -0.519 55.757 56.287 -0.019 0.000 0.849 83 K CB 0.816 33.304 32.500 -0.020 0.000 1.098 83 K HN 0.904 nan 8.250 nan 0.000 0.445 84 H N 2.866 121.893 119.070 -0.072 0.000 2.996 84 H HA 0.101 4.657 4.556 0.000 0.000 0.368 84 H C -0.360 174.966 175.328 -0.002 0.000 1.185 84 H CA -0.505 55.506 56.048 -0.062 0.000 1.160 84 H CB 2.041 31.737 29.762 -0.110 0.000 1.820 84 H HN 0.722 nan 8.280 nan 0.000 0.547 85 D N 1.585 121.673 120.400 -0.520 0.000 2.265 85 D HA -0.157 4.483 4.640 0.000 0.000 0.208 85 D C 1.881 178.132 176.300 -0.081 0.000 0.977 85 D CA 1.641 55.493 54.000 -0.248 0.000 0.871 85 D CB 0.033 40.686 40.800 -0.245 0.000 0.925 85 D HN 0.554 nan 8.370 nan 0.000 0.485 86 S N -0.752 114.980 115.700 0.055 0.000 2.474 86 S HA -0.058 4.412 4.470 0.000 0.000 0.235 86 S C 0.987 175.667 174.600 0.133 0.000 0.997 86 S CA 0.260 58.579 58.200 0.198 0.000 0.949 86 S CB -0.070 63.372 63.200 0.404 0.000 0.766 86 S HN 0.109 nan 8.310 nan 0.000 0.517 87 M N 0.716 120.383 119.600 0.112 0.000 2.294 87 M HA 0.568 5.049 4.480 0.000 0.000 0.335 87 M C 1.169 177.493 176.300 0.041 0.000 1.079 87 M CA -0.301 55.042 55.300 0.073 0.000 0.982 87 M CB 2.005 34.650 32.600 0.074 0.000 1.651 87 M HN 0.161 nan 8.290 nan 0.000 0.437 88 A N 3.079 125.919 122.820 0.033 0.000 1.883 88 A HA -0.102 4.218 4.320 0.000 0.000 0.217 88 A C 0.591 178.185 177.584 0.018 0.000 1.186 88 A CA 1.441 53.491 52.037 0.022 0.000 0.624 88 A CB -0.251 18.762 19.000 0.022 0.000 0.822 88 A HN 0.841 nan 8.150 nan 0.000 0.444 89 E N -0.961 119.251 120.200 0.021 0.000 2.359 89 E HA 0.542 4.892 4.350 0.000 0.000 0.266 89 E C -3.042 173.567 176.600 0.016 0.000 0.920 89 E CA -2.868 53.542 56.400 0.016 0.000 0.788 89 E CB 0.412 30.122 29.700 0.017 0.000 1.279 89 E HN -0.050 nan 8.360 nan 0.000 0.438 90 P HA 0.008 nan 4.420 nan 0.000 0.266 90 P C -0.895 176.405 177.300 0.000 0.000 1.195 90 P CA 0.025 63.124 63.100 -0.001 0.000 0.768 90 P CB 0.485 32.179 31.700 -0.011 0.000 0.838 91 K N 2.154 122.549 120.400 -0.008 0.000 2.240 91 K HA 0.322 4.642 4.320 0.000 0.000 0.271 91 K C -0.796 175.784 176.600 -0.034 0.000 1.018 91 K CA -0.248 56.035 56.287 -0.006 0.000 0.874 91 K CB 0.571 33.072 32.500 0.002 0.000 1.098 91 K HN 0.372 nan 8.250 nan 0.000 0.458 92 T N 3.088 117.618 114.554 -0.039 0.000 2.749 92 T HA 0.282 4.632 4.350 0.000 0.000 0.287 92 T C -0.581 174.050 174.700 -0.115 0.000 0.970 92 T CA -0.566 61.458 62.100 -0.126 0.000 0.980 92 T CB 1.267 70.020 68.868 -0.192 0.000 0.924 92 T HN 0.225 nan 8.240 nan 0.000 0.456 93 V N 4.476 124.308 119.914 -0.137 0.000 2.384 93 V HA 0.367 4.487 4.120 0.000 0.000 0.287 93 V C -0.812 175.211 176.094 -0.117 0.000 1.020 93 V CA -1.043 61.234 62.300 -0.038 0.000 0.850 93 V CB 0.677 32.527 31.823 0.045 0.000 0.987 93 V HN 0.781 nan 8.190 nan 0.000 0.436 94 Y N 2.400 122.767 120.300 0.111 0.000 2.309 94 Y HA 0.241 4.791 4.550 0.000 0.000 0.327 94 Y C 0.192 176.230 175.900 0.231 0.000 1.172 94 Y CA -0.155 58.038 58.100 0.155 0.000 1.280 94 Y CB 0.623 39.151 38.460 0.112 0.000 1.234 94 Y HN 0.758 nan 8.280 nan 0.000 0.512 95 W N 5.191 126.615 121.300 0.207 0.000 2.322 95 W HA 0.116 4.776 4.660 0.000 0.000 0.328 95 W C -0.561 176.069 176.519 0.184 0.000 1.395 95 W CA -0.421 57.023 57.345 0.164 0.000 1.267 95 W CB 0.265 29.808 29.460 0.138 0.000 1.259 95 W HN 0.430 nan 8.180 nan 0.000 0.560 96 D N 5.699 125.934 120.400 -0.276 0.000 2.471 96 D HA 0.154 4.794 4.640 0.000 0.000 0.245 96 D C 1.192 177.061 176.300 -0.717 0.000 1.116 96 D CA -0.488 53.258 54.000 -0.423 0.000 0.853 96 D CB 0.991 41.718 40.800 -0.122 0.000 1.123 96 D HN 0.627 nan 8.370 nan 0.000 0.540 97 R N 2.415 122.312 120.500 -1.005 0.000 2.154 97 R HA -0.156 4.184 4.340 0.000 0.000 0.248 97 R C 0.163 176.325 176.300 -0.230 0.000 1.155 97 R CA 1.532 57.194 56.100 -0.731 0.000 0.979 97 R CB 0.290 30.265 30.300 -0.542 0.000 0.869 97 R HN 0.389 nan 8.270 nan 0.000 0.452 98 D N -0.827 119.463 120.400 -0.184 0.000 2.340 98 D HA 0.075 4.715 4.640 0.000 0.000 0.220 98 D C 0.468 176.753 176.300 -0.026 0.000 1.039 98 D CA 0.682 54.639 54.000 -0.072 0.000 0.866 98 D CB 0.353 41.114 40.800 -0.064 0.000 0.913 98 D HN 0.242 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.592 119.600 -0.014 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.325 55.300 0.041 0.000 0.988 99 M CB 0.000 32.621 32.600 0.036 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411