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 3i8a_1_X DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKN VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLYEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.611 174.700 -0.148 0.000 1.109 1 T CA 0.000 61.928 62.100 -0.286 0.000 1.349 1 T CB 0.000 68.447 68.868 -0.701 0.000 0.612 2 L N 2.900 124.102 121.223 -0.035 0.000 2.316 2 L HA 0.801 5.140 4.340 -0.001 0.000 0.280 2 L C -0.610 176.308 176.870 0.080 0.000 1.006 2 L CA 0.117 54.977 54.840 0.035 0.000 0.836 2 L CB 1.070 43.188 42.059 0.097 0.000 1.221 2 L HN 0.795 nan 8.230 nan 0.000 0.418 3 S N 4.843 120.574 115.700 0.052 0.000 2.566 3 S HA 0.664 5.134 4.470 -0.001 0.000 0.298 3 S C -0.288 174.468 174.600 0.259 0.000 1.083 3 S CA -0.626 57.679 58.200 0.176 0.000 0.978 3 S CB 1.811 65.140 63.200 0.215 0.000 1.073 3 S HN 0.511 nan 8.310 nan 0.000 0.491 4 I N 1.868 122.627 120.570 0.316 0.000 2.440 4 I HA 0.398 4.567 4.170 -0.001 0.000 0.294 4 I C -1.097 175.281 176.117 0.435 0.000 0.995 4 I CA -0.645 60.878 61.300 0.372 0.000 1.306 4 I CB 1.287 39.459 38.000 0.286 0.000 1.407 4 I HN 0.342 nan 8.210 nan 0.000 0.501 5 L N 8.145 129.646 121.223 0.463 0.000 2.372 5 L HA 0.682 5.021 4.340 -0.001 0.000 0.274 5 L C -1.251 175.745 176.870 0.210 0.000 0.988 5 L CA -0.398 54.655 54.840 0.355 0.000 0.833 5 L CB 1.507 43.802 42.059 0.393 0.000 1.236 5 L HN 0.360 nan 8.230 nan 0.000 0.410 6 V N 4.274 124.173 119.914 -0.026 0.000 3.012 6 V HA 0.931 5.050 4.120 -0.001 0.000 0.307 6 V C -1.033 174.944 176.094 -0.195 0.000 1.166 6 V CA -0.036 62.139 62.300 -0.208 0.000 0.974 6 V CB 2.249 33.589 31.823 -0.805 0.000 1.040 6 V HN 1.012 nan 8.190 nan 0.000 0.428 7 A N 4.277 127.042 122.820 -0.092 0.000 2.287 7 A HA 0.903 5.222 4.320 -0.001 0.000 0.317 7 A C -0.857 176.748 177.584 0.035 0.000 1.220 7 A CA -0.202 51.790 52.037 -0.074 0.000 0.835 7 A CB 0.436 19.502 19.000 0.111 0.000 1.180 7 A HN 1.625 nan 8.150 nan 0.000 0.500 8 H N 0.380 119.357 119.070 -0.154 0.000 2.865 8 H HA 0.737 5.292 4.556 -0.001 0.000 0.372 8 H C -0.561 174.655 175.328 -0.186 0.000 1.173 8 H CA -0.704 55.309 56.048 -0.058 0.000 1.147 8 H CB 1.068 30.792 29.762 -0.063 0.000 1.805 8 H HN 0.505 nan 8.280 nan 0.000 0.553 9 D N 1.252 121.760 120.400 0.179 0.000 2.478 9 D HA 0.018 4.658 4.640 -0.001 0.000 0.274 9 D C 1.136 177.591 176.300 0.258 0.000 1.234 9 D CA -0.698 53.352 54.000 0.082 0.000 1.069 9 D CB 0.526 41.444 40.800 0.197 0.000 1.113 9 D HN 0.606 nan 8.370 nan 0.000 0.571 10 L N -1.331 119.993 121.223 0.168 0.000 2.265 10 L HA -0.130 4.209 4.340 -0.001 0.000 0.215 10 L C 1.861 178.826 176.870 0.158 0.000 1.117 10 L CA 1.198 56.127 54.840 0.148 0.000 0.782 10 L CB -0.441 41.671 42.059 0.089 0.000 0.914 10 L HN 0.376 nan 8.230 nan 0.000 0.441 11 Q N -0.601 119.316 119.800 0.196 0.000 2.172 11 Q HA 0.197 4.536 4.340 -0.001 0.000 0.217 11 Q C 0.020 176.203 176.000 0.306 0.000 0.832 11 Q CA -0.228 55.707 55.803 0.221 0.000 1.010 11 Q CB 0.736 29.625 28.738 0.251 0.000 1.133 11 Q HN 0.197 nan 8.270 nan 0.000 0.489 12 R N -0.807 119.818 120.500 0.209 0.000 3.878 12 R HA -0.146 4.193 4.340 -0.001 0.000 0.330 12 R C -0.506 175.903 176.300 0.183 0.000 1.186 12 R CA 0.196 56.364 56.100 0.114 0.000 0.885 12 R CB -2.133 28.219 30.300 0.087 0.000 1.377 12 R HN 0.056 nan 8.270 nan 0.000 0.523 13 V N 1.812 121.768 119.914 0.070 0.000 2.673 13 V HA -0.030 4.090 4.120 -0.001 0.000 0.303 13 V C 1.798 177.951 176.094 0.098 0.000 1.046 13 V CA 1.343 63.498 62.300 -0.241 0.000 1.126 13 V CB 0.875 32.634 31.823 -0.107 0.000 0.934 13 V HN 0.375 nan 8.190 nan 0.000 0.487 14 I N 1.707 122.257 120.570 -0.033 0.000 4.312 14 I HA 0.667 4.836 4.170 -0.001 0.000 0.324 14 I C 0.734 176.735 176.117 -0.193 0.000 1.298 14 I CA 0.322 61.660 61.300 0.064 0.000 1.231 14 I CB 0.788 38.886 38.000 0.163 0.000 1.152 14 I HN 0.617 nan 8.210 nan 0.000 0.421 15 G N 0.879 109.547 108.800 -0.221 0.000 2.677 15 G HA2 0.572 4.531 3.960 -0.001 0.000 0.291 15 G HA3 0.572 4.531 3.960 -0.001 0.000 0.291 15 G C -2.208 172.649 174.900 -0.072 0.000 1.435 15 G CA -0.494 44.472 45.100 -0.223 0.000 0.826 15 G HN 0.094 nan 8.290 nan 0.000 0.491 16 F N 0.532 120.342 119.950 -0.234 0.000 2.607 16 F HA 0.483 5.009 4.527 -0.001 0.000 0.322 16 F C 0.305 176.039 175.800 -0.110 0.000 1.176 16 F CA -0.415 57.501 58.000 -0.139 0.000 0.977 16 F CB 1.663 40.597 39.000 -0.109 0.000 1.242 16 F HN 0.749 nan 8.300 nan 0.000 0.465 17 E N 5.059 124.842 120.200 -0.695 0.000 2.252 17 E HA -0.321 4.028 4.350 -0.001 0.000 0.218 17 E C -0.084 176.350 176.600 -0.278 0.000 1.253 17 E CA 0.794 56.861 56.400 -0.556 0.000 0.705 17 E CB -1.000 28.258 29.700 -0.736 0.000 1.172 17 E HN 0.808 nan 8.360 nan 0.000 0.369 18 N N -0.941 117.637 118.700 -0.204 0.000 2.753 18 N HA -0.185 4.554 4.740 -0.001 0.000 0.251 18 N C -0.310 175.115 175.510 -0.142 0.000 1.097 18 N CA 1.579 54.545 53.050 -0.141 0.000 0.786 18 N CB -0.368 38.052 38.487 -0.112 0.000 1.137 18 N HN 0.418 nan 8.380 nan 0.000 0.566 19 Q N -0.253 119.448 119.800 -0.165 0.000 2.496 19 Q HA 0.566 4.905 4.340 -0.001 0.000 0.286 19 Q C 0.381 176.211 176.000 -0.282 0.000 1.103 19 Q CA -0.658 55.035 55.803 -0.182 0.000 0.813 19 Q CB 1.163 29.821 28.738 -0.134 0.000 1.444 19 Q HN 0.202 nan 8.270 nan 0.000 0.443 20 L N 2.053 123.034 121.223 -0.402 0.000 2.349 20 L HA 0.248 4.588 4.340 -0.001 0.000 0.275 20 L C -1.402 174.958 176.870 -0.850 0.000 1.115 20 L CA -1.451 52.947 54.840 -0.737 0.000 0.820 20 L CB 0.337 41.915 42.059 -0.801 0.000 1.135 20 L HN 0.373 nan 8.230 nan 0.000 0.445 21 P HA -0.047 nan 4.420 nan 0.000 0.229 21 P C -0.922 176.035 177.300 -0.571 0.000 1.160 21 P CA 0.679 63.362 63.100 -0.695 0.000 0.777 21 P CB 0.129 31.471 31.700 -0.597 0.000 0.814 22 W N -1.859 119.104 121.300 -0.563 0.000 3.017 22 W HA 0.588 5.247 4.660 -0.001 0.000 0.341 22 W C -0.690 175.476 176.519 -0.588 0.000 1.180 22 W CA -0.774 56.290 57.345 -0.469 0.000 1.097 22 W CB 0.304 29.406 29.460 -0.596 0.000 1.468 22 W HN -0.250 nan 8.180 nan 0.000 0.584 23 H N 2.080 121.274 119.070 0.208 0.000 2.991 23 H HA 0.435 4.990 4.556 -0.001 0.000 0.304 23 H C -1.476 173.920 175.328 0.114 0.000 1.040 23 H CA -0.654 55.462 56.048 0.113 0.000 1.410 23 H CB 1.728 31.528 29.762 0.062 0.000 1.529 23 H HN 0.282 nan 8.280 nan 0.000 0.509 24 L N 6.206 127.531 121.223 0.171 0.000 2.462 24 L HA 0.319 4.659 4.340 -0.001 0.000 0.255 24 L C -1.984 174.906 176.870 0.032 0.000 1.076 24 L CA -1.875 52.985 54.840 0.034 0.000 0.920 24 L CB 1.665 43.656 42.059 -0.113 0.000 1.214 24 L HN 0.224 nan 8.230 nan 0.000 0.472 25 P HA -0.095 nan 4.420 nan 0.000 0.216 25 P C 1.029 178.361 177.300 0.053 0.000 1.150 25 P CA 1.097 64.229 63.100 0.053 0.000 0.843 25 P CB 0.318 32.049 31.700 0.052 0.000 0.787 26 N N -0.265 118.473 118.700 0.063 0.000 2.091 26 N HA -0.207 4.532 4.740 -0.001 0.000 0.193 26 N C 1.549 177.165 175.510 0.177 0.000 1.021 26 N CA 1.758 54.890 53.050 0.138 0.000 0.862 26 N CB -1.141 37.510 38.487 0.274 0.000 1.018 26 N HN 0.259 nan 8.380 nan 0.000 0.429 27 D N 0.286 120.781 120.400 0.159 0.000 2.117 27 D HA -0.018 4.621 4.640 -0.001 0.000 0.198 27 D C 2.110 178.478 176.300 0.113 0.000 0.982 27 D CA 0.491 54.622 54.000 0.218 0.000 0.828 27 D CB -0.077 40.795 40.800 0.120 0.000 0.967 27 D HN 0.144 nan 8.370 nan 0.000 0.464 28 L N 0.064 121.333 121.223 0.077 0.000 2.042 28 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 28 L C 2.561 179.441 176.870 0.015 0.000 1.076 28 L CA 1.310 56.183 54.840 0.055 0.000 0.749 28 L CB -0.388 41.701 42.059 0.050 0.000 0.893 28 L HN 0.102 nan 8.230 nan 0.000 0.432 29 K N -0.093 120.308 120.400 0.003 0.000 2.063 29 K HA -0.242 4.078 4.320 -0.001 0.000 0.208 29 K C 1.852 178.398 176.600 -0.090 0.000 1.048 29 K CA 1.923 58.187 56.287 -0.037 0.000 0.928 29 K CB -0.181 32.302 32.500 -0.029 0.000 0.713 29 K HN 0.228 nan 8.250 nan 0.000 0.442 30 N N 0.393 119.023 118.700 -0.116 0.000 2.104 30 N HA -0.163 4.576 4.740 -0.001 0.000 0.190 30 N C 1.511 176.922 175.510 -0.166 0.000 1.024 30 N CA 1.342 54.268 53.050 -0.207 0.000 0.853 30 N CB -0.039 38.266 38.487 -0.304 0.000 1.008 30 N HN -0.084 nan 8.380 nan 0.000 0.424 31 V N 0.687 120.550 119.914 -0.084 0.000 2.295 31 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 31 V C 2.446 178.429 176.094 -0.186 0.000 1.049 31 V CA 1.897 64.140 62.300 -0.096 0.000 1.024 31 V CB -0.683 31.187 31.823 0.079 0.000 0.648 31 V HN 0.432 nan 8.190 nan 0.000 0.447 32 K N 0.705 121.028 120.400 -0.129 0.000 2.002 32 K HA -0.267 4.052 4.320 -0.001 0.000 0.209 32 K C 2.330 178.833 176.600 -0.163 0.000 1.048 32 K CA 2.171 58.377 56.287 -0.136 0.000 0.930 32 K CB -0.264 32.185 32.500 -0.085 0.000 0.714 32 K HN 0.476 nan 8.250 nan 0.000 0.438 33 K N 0.321 120.629 120.400 -0.153 0.000 2.063 33 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 33 K C 2.063 178.555 176.600 -0.181 0.000 1.048 33 K CA 1.348 57.549 56.287 -0.144 0.000 0.928 33 K CB -0.140 32.281 32.500 -0.131 0.000 0.713 33 K HN 0.105 nan 8.250 nan 0.000 0.442 34 L N 1.197 122.247 121.223 -0.289 0.000 2.156 34 L HA -0.036 4.304 4.340 -0.001 0.000 0.208 34 L C 2.176 178.703 176.870 -0.571 0.000 1.095 34 L CA 1.944 56.519 54.840 -0.441 0.000 0.770 34 L CB -0.080 41.603 42.059 -0.626 0.000 0.914 34 L HN 0.497 nan 8.230 nan 0.000 0.439 35 S N -4.285 111.086 115.700 -0.549 0.000 2.520 35 S HA 0.123 4.592 4.470 -0.001 0.000 0.219 35 S C 0.897 175.380 174.600 -0.195 0.000 1.028 35 S CA -0.262 57.609 58.200 -0.548 0.000 0.921 35 S CB -0.528 62.217 63.200 -0.758 0.000 0.844 35 S HN 0.242 nan 8.310 nan 0.000 0.495 36 T N 2.969 117.412 114.554 -0.184 0.000 2.866 36 T HA 0.420 4.769 4.350 -0.001 0.000 0.293 36 T C 1.320 175.876 174.700 -0.241 0.000 1.005 36 T CA 1.279 63.280 62.100 -0.165 0.000 1.162 36 T CB 0.046 68.832 68.868 -0.135 0.000 0.968 36 T HN 1.080 nan 8.240 nan 0.000 0.530 37 G N 2.561 111.210 108.800 -0.251 0.000 2.157 37 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.248 37 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.248 37 G C -0.004 174.604 174.900 -0.486 0.000 0.979 37 G CA 0.454 45.337 45.100 -0.363 0.000 0.650 37 G HN 0.856 nan 8.290 nan 0.000 0.529 38 H N -0.989 118.082 119.070 0.002 0.000 3.436 38 H HA 0.759 5.314 4.556 -0.001 0.000 0.312 38 H C -0.259 175.095 175.328 0.043 0.000 1.675 38 H CA -0.155 55.935 56.048 0.069 0.000 1.361 38 H CB 1.183 31.056 29.762 0.184 0.000 1.731 38 H HN 0.124 nan 8.280 nan 0.000 0.732 39 T N 1.888 116.596 114.554 0.257 0.000 2.807 39 T HA 0.422 4.771 4.350 -0.001 0.000 0.279 39 T C -0.686 174.095 174.700 0.136 0.000 0.993 39 T CA -0.733 61.443 62.100 0.127 0.000 0.970 39 T CB 0.543 69.468 68.868 0.094 0.000 0.950 39 T HN 0.171 nan 8.240 nan 0.000 0.441 40 L N 3.195 124.419 121.223 0.001 0.000 2.296 40 L HA 0.632 4.971 4.340 -0.001 0.000 0.286 40 L C -0.560 176.308 176.870 -0.003 0.000 1.023 40 L CA -1.068 53.739 54.840 -0.056 0.000 0.812 40 L CB 1.567 43.400 42.059 -0.378 0.000 1.223 40 L HN 0.330 nan 8.230 nan 0.000 0.421 41 V N 5.298 125.255 119.914 0.071 0.000 2.384 41 V HA 0.520 4.639 4.120 -0.001 0.000 0.287 41 V C 0.149 176.297 176.094 0.089 0.000 1.020 41 V CA -0.425 61.898 62.300 0.038 0.000 0.850 41 V CB 1.610 33.434 31.823 0.002 0.000 0.987 41 V HN 0.790 nan 8.190 nan 0.000 0.436 42 M N 3.670 123.304 119.600 0.058 0.000 2.593 42 M HA 0.854 5.334 4.480 -0.001 0.000 0.290 42 M C 0.090 176.383 176.300 -0.011 0.000 1.244 42 M CA -0.573 54.774 55.300 0.079 0.000 0.857 42 M CB 2.171 34.916 32.600 0.242 0.000 1.738 42 M HN 0.571 nan 8.290 nan 0.000 0.461 43 G N 0.870 109.649 108.800 -0.035 0.000 2.572 43 G HA2 0.218 4.177 3.960 -0.001 0.000 0.261 43 G HA3 0.218 4.177 3.960 -0.001 0.000 0.261 43 G C 0.475 175.369 174.900 -0.009 0.000 1.197 43 G CA -0.530 44.539 45.100 -0.053 0.000 0.870 43 G HN 0.928 nan 8.290 nan 0.000 0.548 44 R N 0.548 121.020 120.500 -0.047 0.000 2.091 44 R HA -0.101 4.239 4.340 -0.001 0.000 0.238 44 R C 2.198 178.564 176.300 0.109 0.000 1.136 44 R CA 1.692 57.794 56.100 0.002 0.000 0.959 44 R CB -0.358 29.901 30.300 -0.068 0.000 0.856 44 R HN 0.665 nan 8.270 nan 0.000 0.437 45 K N -0.689 119.740 120.400 0.049 0.000 2.025 45 K HA -0.065 4.254 4.320 -0.001 0.000 0.207 45 K C 2.152 178.769 176.600 0.028 0.000 1.049 45 K CA 1.894 58.201 56.287 0.034 0.000 0.933 45 K CB -0.274 32.226 32.500 0.000 0.000 0.714 45 K HN 0.177 nan 8.250 nan 0.000 0.438 46 T N 1.576 116.148 114.554 0.030 0.000 2.684 46 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 46 T C 1.525 176.278 174.700 0.088 0.000 1.036 46 T CA 1.434 63.552 62.100 0.031 0.000 1.148 46 T CB -0.410 68.470 68.868 0.020 0.000 0.863 46 T HN 0.229 nan 8.240 nan 0.000 0.436 47 F N 2.115 122.089 119.950 0.041 0.000 2.126 47 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 47 F C 2.396 178.244 175.800 0.080 0.000 1.096 47 F CA 1.298 59.344 58.000 0.078 0.000 1.255 47 F CB -0.062 38.997 39.000 0.098 0.000 0.997 47 F HN 0.012 nan 8.300 nan 0.000 0.479 48 E N 0.226 120.413 120.200 -0.021 0.000 2.204 48 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 48 E C 2.394 178.898 176.600 -0.160 0.000 0.989 48 E CA 1.312 57.652 56.400 -0.100 0.000 0.824 48 E CB -0.540 29.198 29.700 0.063 0.000 0.756 48 E HN 0.560 nan 8.360 nan 0.000 0.477 49 S N 0.251 115.878 115.700 -0.121 0.000 2.414 49 S HA 0.015 4.484 4.470 -0.001 0.000 0.227 49 S C 2.207 176.720 174.600 -0.145 0.000 1.022 49 S CA 0.257 58.386 58.200 -0.118 0.000 0.958 49 S CB -0.365 62.778 63.200 -0.094 0.000 0.797 49 S HN 0.132 nan 8.310 nan 0.000 0.493 50 I N 1.859 122.324 120.570 -0.175 0.000 2.142 50 I HA 0.024 4.193 4.170 -0.001 0.000 0.240 50 I C 2.524 178.496 176.117 -0.241 0.000 1.078 50 I CA 1.417 62.621 61.300 -0.161 0.000 1.343 50 I CB -0.935 37.011 38.000 -0.090 0.000 1.046 50 I HN 0.577 nan 8.210 nan 0.000 0.405 51 G N 1.058 109.584 108.800 -0.457 0.000 2.284 51 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.216 51 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.216 51 G C 0.310 174.979 174.900 -0.385 0.000 1.009 51 G CA 0.245 45.114 45.100 -0.385 0.000 0.625 51 G HN 0.558 nan 8.290 nan 0.000 0.501 52 K N -0.069 120.136 120.400 -0.324 0.000 2.568 52 K HA 0.662 4.981 4.320 -0.001 0.000 0.273 52 K C -3.301 173.359 176.600 0.100 0.000 0.951 52 K CA -1.803 54.450 56.287 -0.056 0.000 0.854 52 K CB 2.489 34.984 32.500 -0.009 0.000 1.424 52 K HN 0.049 nan 8.250 nan 0.000 0.427 53 P HA 0.041 nan 4.420 nan 0.000 0.269 53 P C -0.577 176.778 177.300 0.092 0.000 1.215 53 P CA -0.256 63.001 63.100 0.260 0.000 0.780 53 P CB 0.486 32.292 31.700 0.177 0.000 0.898 54 L N 4.041 125.286 121.223 0.036 0.000 2.331 54 L HA 0.272 4.612 4.340 -0.001 0.000 0.278 54 L C -1.856 174.991 176.870 -0.039 0.000 1.106 54 L CA -1.879 52.946 54.840 -0.026 0.000 0.824 54 L CB 0.126 42.128 42.059 -0.095 0.000 1.142 54 L HN 0.250 nan 8.230 nan 0.000 0.443 55 P HA 0.068 nan 4.420 nan 0.000 0.269 55 P C -0.572 176.692 177.300 -0.059 0.000 1.215 55 P CA -0.139 62.939 63.100 -0.038 0.000 0.780 55 P CB 0.251 31.932 31.700 -0.032 0.000 0.898 56 N N -0.912 117.755 118.700 -0.056 0.000 2.754 56 N HA -0.211 4.529 4.740 -0.001 0.000 0.248 56 N C -0.189 175.267 175.510 -0.090 0.000 1.093 56 N CA 0.431 53.440 53.050 -0.070 0.000 0.699 56 N CB -1.160 37.283 38.487 -0.072 0.000 1.016 56 N HN 0.608 nan 8.380 nan 0.000 0.552 57 R N -1.543 118.909 120.500 -0.080 0.000 2.728 57 R HA 0.353 4.692 4.340 -0.001 0.000 0.274 57 R C -1.589 174.677 176.300 -0.058 0.000 1.032 57 R CA -1.048 55.003 56.100 -0.081 0.000 0.866 57 R CB 1.019 31.253 30.300 -0.110 0.000 1.263 57 R HN -0.000 nan 8.270 nan 0.000 0.475 58 R N 1.787 122.265 120.500 -0.037 0.000 2.370 58 R HA 0.172 4.511 4.340 -0.001 0.000 0.309 58 R C -0.833 175.441 176.300 -0.044 0.000 1.059 58 R CA 0.010 56.093 56.100 -0.029 0.000 0.981 58 R CB 0.380 30.675 30.300 -0.009 0.000 0.972 58 R HN 0.569 nan 8.270 nan 0.000 0.437 59 N N 3.458 122.130 118.700 -0.047 0.000 2.437 59 N HA 0.177 4.917 4.740 -0.001 0.000 0.259 59 N C -0.999 174.467 175.510 -0.073 0.000 0.983 59 N CA -0.367 52.651 53.050 -0.054 0.000 0.937 59 N CB 2.195 40.674 38.487 -0.014 0.000 1.122 59 N HN 0.178 nan 8.380 nan 0.000 0.499 60 V N 2.893 122.761 119.914 -0.077 0.000 2.448 60 V HA 0.346 4.465 4.120 -0.001 0.000 0.295 60 V C 0.128 176.137 176.094 -0.142 0.000 1.025 60 V CA -0.751 61.485 62.300 -0.106 0.000 0.859 60 V CB 1.855 33.629 31.823 -0.083 0.000 0.988 60 V HN 0.284 nan 8.190 nan 0.000 0.431 61 V N 5.914 125.686 119.914 -0.237 0.000 2.417 61 V HA 0.445 4.564 4.120 -0.001 0.000 0.291 61 V C -0.337 175.538 176.094 -0.365 0.000 1.024 61 V CA -0.660 61.445 62.300 -0.326 0.000 0.861 61 V CB 1.750 33.233 31.823 -0.567 0.000 0.985 61 V HN 0.674 nan 8.190 nan 0.000 0.436 62 L N 5.010 126.072 121.223 -0.267 0.000 2.265 62 L HA 0.802 5.141 4.340 -0.001 0.000 0.288 62 L C -0.046 176.683 176.870 -0.236 0.000 1.058 62 L CA 0.953 55.654 54.840 -0.232 0.000 0.809 62 L CB 1.230 43.201 42.059 -0.145 0.000 1.179 62 L HN 0.871 nan 8.230 nan 0.000 0.429 63 T N 1.358 115.782 114.554 -0.216 0.000 2.942 63 T HA 0.294 4.643 4.350 -0.001 0.000 0.327 63 T C 0.601 175.337 174.700 0.061 0.000 1.360 63 T CA 0.066 62.082 62.100 -0.139 0.000 1.055 63 T CB 1.230 69.904 68.868 -0.322 0.000 1.261 63 T HN 0.687 nan 8.240 nan 0.000 0.485 64 S N 1.900 117.627 115.700 0.045 0.000 2.603 64 S HA 0.107 4.576 4.470 -0.001 0.000 0.220 64 S C 0.429 175.039 174.600 0.016 0.000 0.967 64 S CA 0.014 58.243 58.200 0.048 0.000 0.920 64 S CB -0.173 63.031 63.200 0.006 0.000 0.773 64 S HN 0.679 nan 8.310 nan 0.000 0.529 65 D N 3.147 123.592 120.400 0.075 0.000 2.344 65 D HA 0.133 4.772 4.640 -0.001 0.000 0.253 65 D C 1.402 177.779 176.300 0.129 0.000 1.255 65 D CA 0.333 54.394 54.000 0.102 0.000 0.894 65 D CB 1.321 42.231 40.800 0.185 0.000 1.067 65 D HN 0.398 nan 8.370 nan 0.000 0.492 66 T N -0.184 114.358 114.554 -0.020 0.000 3.035 66 T HA -0.076 4.274 4.350 -0.001 0.000 0.268 66 T C 1.522 176.262 174.700 0.067 0.000 1.109 66 T CA 0.450 62.513 62.100 -0.062 0.000 1.119 66 T CB 0.067 68.864 68.868 -0.119 0.000 0.900 66 T HN 0.141 nan 8.240 nan 0.000 0.503 67 S N 0.398 116.156 115.700 0.097 0.000 2.575 67 S HA 0.312 4.781 4.470 -0.001 0.000 0.215 67 S C 0.099 174.773 174.600 0.124 0.000 0.966 67 S CA -0.697 57.557 58.200 0.089 0.000 0.911 67 S CB -0.461 62.773 63.200 0.057 0.000 0.780 67 S HN 0.604 nan 8.310 nan 0.000 0.514 68 F N 3.969 123.953 119.950 0.056 0.000 2.533 68 F HA 0.210 4.737 4.527 -0.001 0.000 0.378 68 F C 0.669 176.478 175.800 0.015 0.000 1.070 68 F CA 0.140 58.164 58.000 0.039 0.000 1.172 68 F CB 0.135 39.161 39.000 0.044 0.000 1.085 68 F HN 0.046 nan 8.300 nan 0.000 0.552 69 N N 5.912 124.433 118.700 -0.298 0.000 2.824 69 N HA 0.158 4.897 4.740 -0.001 0.000 0.224 69 N C -1.982 173.352 175.510 -0.293 0.000 1.418 69 N CA -0.276 52.672 53.050 -0.171 0.000 0.743 69 N CB 0.791 39.243 38.487 -0.058 0.000 1.395 69 N HN 0.310 nan 8.380 nan 0.000 0.548 70 V N 1.385 121.036 119.914 -0.437 0.000 2.509 70 V HA 0.222 4.341 4.120 -0.001 0.000 0.284 70 V C 0.674 176.686 176.094 -0.136 0.000 1.047 70 V CA -0.536 61.569 62.300 -0.325 0.000 0.952 70 V CB 1.543 33.111 31.823 -0.425 0.000 0.988 70 V HN 0.429 nan 8.190 nan 0.000 0.469 71 E N 2.952 123.107 120.200 -0.076 0.000 2.406 71 E HA 0.253 4.602 4.350 -0.001 0.000 0.258 71 E C 1.080 177.674 176.600 -0.010 0.000 1.043 71 E CA 1.124 57.503 56.400 -0.035 0.000 0.929 71 E CB 0.428 30.115 29.700 -0.022 0.000 0.969 71 E HN 1.030 nan 8.360 nan 0.000 0.462 72 G N 2.565 111.356 108.800 -0.016 0.000 2.157 72 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.239 72 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.239 72 G C -0.064 174.827 174.900 -0.015 0.000 0.982 72 G CA 0.114 45.211 45.100 -0.005 0.000 0.650 72 G HN 0.448 nan 8.290 nan 0.000 0.527 73 V N 0.890 120.779 119.914 -0.043 0.000 2.735 73 V HA 0.618 4.738 4.120 -0.001 0.000 0.310 73 V C -0.901 175.161 176.094 -0.052 0.000 1.061 73 V CA -0.976 61.275 62.300 -0.080 0.000 0.913 73 V CB 2.039 33.744 31.823 -0.196 0.000 1.005 73 V HN 0.210 nan 8.190 nan 0.000 0.428 74 D N 2.357 122.719 120.400 -0.063 0.000 2.163 74 D HA 0.610 5.249 4.640 -0.001 0.000 0.248 74 D C -0.597 175.648 176.300 -0.092 0.000 1.035 74 D CA -0.091 53.874 54.000 -0.058 0.000 0.872 74 D CB 2.238 43.002 40.800 -0.059 0.000 1.183 74 D HN 0.242 nan 8.370 nan 0.000 0.445 75 V N 2.218 122.071 119.914 -0.101 0.000 2.628 75 V HA 0.587 4.707 4.120 -0.001 0.000 0.306 75 V C 0.236 176.124 176.094 -0.343 0.000 1.045 75 V CA -0.898 61.270 62.300 -0.219 0.000 0.905 75 V CB 1.526 33.273 31.823 -0.126 0.000 0.997 75 V HN 0.445 nan 8.190 nan 0.000 0.436 76 I N -0.027 120.285 120.570 -0.429 0.000 2.730 76 I HA 0.617 4.786 4.170 -0.001 0.000 0.298 76 I C 0.035 175.864 176.117 -0.480 0.000 1.089 76 I CA -0.539 60.515 61.300 -0.411 0.000 1.041 76 I CB 2.459 40.331 38.000 -0.214 0.000 1.235 76 I HN 0.499 nan 8.210 nan 0.000 0.423 77 H N 2.197 121.228 119.070 -0.066 0.000 2.893 77 H HA 0.370 4.926 4.556 -0.001 0.000 0.270 77 H C -0.059 175.241 175.328 -0.047 0.000 1.095 77 H CA 0.081 56.094 56.048 -0.059 0.000 1.186 77 H CB 0.949 30.690 29.762 -0.035 0.000 1.562 77 H HN 0.683 nan 8.280 nan 0.000 0.536 78 S N -0.074 115.640 115.700 0.024 0.000 2.540 78 S HA 0.243 4.712 4.470 -0.001 0.000 0.275 78 S C 0.817 175.397 174.600 -0.033 0.000 1.123 78 S CA -0.607 57.601 58.200 0.014 0.000 0.907 78 S CB 1.352 64.575 63.200 0.038 0.000 1.081 78 S HN -0.029 nan 8.310 nan 0.000 0.476 79 I N 3.276 123.830 120.570 -0.027 0.000 2.194 79 I HA -0.113 4.056 4.170 -0.001 0.000 0.246 79 I C 2.194 178.236 176.117 -0.125 0.000 1.093 79 I CA 1.816 63.075 61.300 -0.068 0.000 1.355 79 I CB -0.193 37.802 38.000 -0.009 0.000 1.046 79 I HN 0.765 nan 8.210 nan 0.000 0.413 80 E N 0.223 120.434 120.200 0.018 0.000 2.265 80 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 80 E C 1.646 178.274 176.600 0.048 0.000 0.996 80 E CA 1.112 57.601 56.400 0.148 0.000 0.832 80 E CB -0.469 29.340 29.700 0.182 0.000 0.756 80 E HN 0.601 nan 8.360 nan 0.000 0.491 81 D N 0.590 120.966 120.400 -0.040 0.000 2.264 81 D HA -0.081 4.558 4.640 -0.001 0.000 0.208 81 D C 2.015 178.246 176.300 -0.115 0.000 0.966 81 D CA 0.382 54.352 54.000 -0.050 0.000 0.864 81 D CB -0.143 40.622 40.800 -0.058 0.000 0.933 81 D HN 0.267 nan 8.370 nan 0.000 0.499 82 I N 0.399 120.813 120.570 -0.260 0.000 2.208 82 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 82 I C 1.774 177.728 176.117 -0.272 0.000 1.097 82 I CA 1.080 62.185 61.300 -0.325 0.000 1.363 82 I CB -0.397 37.330 38.000 -0.455 0.000 1.051 82 I HN -0.004 nan 8.210 nan 0.000 0.413 83 Y N 0.636 120.941 120.300 0.010 0.000 2.639 83 Y HA -0.126 4.424 4.550 -0.001 0.000 0.297 83 Y C 2.204 178.108 175.900 0.006 0.000 1.151 83 Y CA 0.360 58.466 58.100 0.009 0.000 1.335 83 Y CB -0.643 37.823 38.460 0.009 0.000 0.994 83 Y HN 0.283 nan 8.280 nan 0.000 0.548 84 Q N 0.000 119.857 119.800 0.094 0.000 2.384 84 Q HA 0.194 4.533 4.340 -0.001 0.000 0.207 84 Q C 0.318 176.338 176.000 0.034 0.000 0.904 84 Q CA 0.182 56.023 55.803 0.062 0.000 0.933 84 Q CB 0.152 28.916 28.738 0.043 0.000 1.077 84 Q HN 0.445 nan 8.270 nan 0.000 0.522 85 L N 4.743 125.975 121.223 0.016 0.000 2.418 85 L HA 0.149 4.488 4.340 -0.001 0.000 0.274 85 L C -1.786 175.102 176.870 0.030 0.000 1.135 85 L CA -1.306 53.541 54.840 0.011 0.000 0.870 85 L CB -0.085 41.969 42.059 -0.008 0.000 1.154 85 L HN -0.059 nan 8.230 nan 0.000 0.462 86 P HA 0.380 nan 4.420 nan 0.000 0.276 86 P C 0.284 177.619 177.300 0.058 0.000 1.244 86 P CA 0.207 63.331 63.100 0.041 0.000 0.801 86 P CB 1.516 33.237 31.700 0.036 0.000 1.006 87 G N 0.542 109.379 108.800 0.062 0.000 2.508 87 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.220 87 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.220 87 G C -1.062 173.892 174.900 0.090 0.000 1.287 87 G CA -0.300 44.860 45.100 0.099 0.000 0.916 87 G HN 0.930 nan 8.290 nan 0.000 0.574 88 H N -0.339 118.729 119.070 -0.004 0.000 2.640 88 H HA 0.546 5.102 4.556 -0.000 0.000 0.297 88 H C -0.259 174.965 175.328 -0.174 0.000 1.073 88 H CA -0.648 55.275 56.048 -0.208 0.000 1.305 88 H CB 0.763 30.230 29.762 -0.492 0.000 1.404 88 H HN 0.410 nan 8.280 nan 0.000 0.459 89 V N 7.199 127.131 119.914 0.030 0.000 2.370 89 V HA 0.179 4.298 4.120 -0.001 0.000 0.283 89 V C -0.598 175.377 176.094 -0.198 0.000 1.023 89 V CA -0.500 61.788 62.300 -0.019 0.000 0.857 89 V CB 0.814 32.648 31.823 0.018 0.000 0.985 89 V HN 0.615 nan 8.190 nan 0.000 0.443 90 F N 4.781 124.748 119.950 0.028 0.000 2.388 90 F HA 0.510 5.036 4.527 -0.000 0.000 0.358 90 F C 0.357 176.236 175.800 0.132 0.000 1.122 90 F CA -0.887 57.154 58.000 0.068 0.000 1.056 90 F CB 1.233 40.222 39.000 -0.018 0.000 1.155 90 F HN 0.232 nan 8.300 nan 0.000 0.461 91 I N 4.685 125.440 120.570 0.308 0.000 2.494 91 I HA -0.113 4.057 4.170 -0.001 0.000 0.289 91 I C 0.600 176.955 176.117 0.397 0.000 1.106 91 I CA 0.623 62.084 61.300 0.268 0.000 1.369 91 I CB -0.587 37.559 38.000 0.244 0.000 1.410 91 I HN 0.742 nan 8.210 nan 0.000 0.523 92 F N 4.802 124.805 119.950 0.089 0.000 2.695 92 F HA 0.420 4.946 4.527 -0.001 0.000 0.303 92 F C 1.188 176.975 175.800 -0.023 0.000 1.091 92 F CA 0.662 58.725 58.000 0.106 0.000 1.300 92 F CB 0.669 39.709 39.000 0.068 0.000 1.071 92 F HN 0.663 nan 8.300 nan 0.000 0.578 93 G N 0.231 108.800 108.800 -0.384 0.000 2.422 93 G HA2 0.133 4.092 3.960 -0.001 0.000 0.607 93 G HA3 0.133 4.092 3.960 -0.001 0.000 0.607 93 G C 0.017 174.682 174.900 -0.391 0.000 1.270 93 G CA -0.707 43.876 45.100 -0.862 0.000 0.992 93 G HN 0.486 nan 8.290 nan 0.000 0.499 94 G N -1.549 107.080 108.800 -0.286 0.000 2.975 94 G HA2 0.482 4.441 3.960 -0.001 0.000 0.159 94 G HA3 0.482 4.441 3.960 -0.001 0.000 0.159 94 G C 1.191 175.969 174.900 -0.203 0.000 1.525 94 G CA 1.192 46.147 45.100 -0.243 0.000 1.075 94 G HN 1.088 nan 8.290 nan 0.000 0.574 95 Q N -0.646 119.200 119.800 0.077 0.000 2.096 95 Q HA -0.228 4.112 4.340 -0.001 0.000 0.208 95 Q C 2.599 178.653 176.000 0.090 0.000 0.993 95 Q CA 3.293 59.212 55.803 0.193 0.000 0.862 95 Q CB -0.691 28.155 28.738 0.180 0.000 0.915 95 Q HN 0.646 nan 8.270 nan 0.000 0.416 96 T N -0.688 113.876 114.554 0.017 0.000 2.720 96 T HA -0.159 4.190 4.350 -0.001 0.000 0.268 96 T C 1.943 176.628 174.700 -0.024 0.000 1.037 96 T CA 1.094 63.195 62.100 0.001 0.000 1.144 96 T CB -0.346 68.516 68.868 -0.010 0.000 0.864 96 T HN 0.212 nan 8.240 nan 0.000 0.444 97 L N -0.127 121.036 121.223 -0.100 0.000 2.012 97 L HA -0.030 4.310 4.340 -0.001 0.000 0.210 97 L C 2.701 179.546 176.870 -0.041 0.000 1.073 97 L CA 1.962 56.725 54.840 -0.129 0.000 0.748 97 L CB -1.372 40.533 42.059 -0.257 0.000 0.891 97 L HN 0.297 nan 8.230 nan 0.000 0.431 98 Y N 0.503 120.832 120.300 0.050 0.000 2.224 98 Y HA -0.205 4.344 4.550 -0.001 0.000 0.289 98 Y C 2.658 178.507 175.900 -0.085 0.000 1.146 98 Y CA 0.995 59.104 58.100 0.016 0.000 1.182 98 Y CB -0.589 37.896 38.460 0.042 0.000 0.983 98 Y HN 0.320 nan 8.280 nan 0.000 0.524 99 E N -0.051 120.197 120.200 0.080 0.000 2.072 99 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 99 E C 1.947 178.566 176.600 0.033 0.000 0.985 99 E CA 1.322 57.733 56.400 0.018 0.000 0.801 99 E CB -0.113 29.600 29.700 0.022 0.000 0.750 99 E HN 0.574 nan 8.360 nan 0.000 0.452 100 E N -0.368 119.856 120.200 0.040 0.000 2.208 100 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 100 E C 1.595 178.239 176.600 0.073 0.000 0.988 100 E CA 0.705 57.133 56.400 0.045 0.000 0.828 100 E CB 0.192 29.908 29.700 0.026 0.000 0.763 100 E HN 0.200 nan 8.360 nan 0.000 0.478 101 M N -0.292 119.361 119.600 0.088 0.000 2.421 101 M HA 0.147 4.626 4.480 -0.001 0.000 0.258 101 M C 2.043 178.438 176.300 0.158 0.000 1.122 101 M CA 0.143 55.519 55.300 0.126 0.000 1.078 101 M CB -0.025 32.648 32.600 0.121 0.000 1.380 101 M HN 0.118 nan 8.290 nan 0.000 0.499 102 I N 1.296 121.942 120.570 0.126 0.000 2.248 102 I HA -0.305 3.864 4.170 -0.001 0.000 0.248 102 I C 1.059 177.308 176.117 0.220 0.000 1.107 102 I CA 1.631 63.012 61.300 0.135 0.000 1.373 102 I CB 0.102 38.092 38.000 -0.017 0.000 1.055 102 I HN 0.167 nan 8.210 nan 0.000 0.418 103 D N 0.633 121.132 120.400 0.164 0.000 2.336 103 D HA -0.026 4.613 4.640 -0.001 0.000 0.229 103 D C 1.435 177.816 176.300 0.135 0.000 1.061 103 D CA 0.428 54.516 54.000 0.147 0.000 0.875 103 D CB 0.229 41.085 40.800 0.092 0.000 0.904 103 D HN 0.462 nan 8.370 nan 0.000 0.525 104 K N 0.031 120.536 120.400 0.175 0.000 2.435 104 K HA 0.110 4.429 4.320 -0.001 0.000 0.199 104 K C 1.034 177.753 176.600 0.199 0.000 1.153 104 K CA 0.070 56.465 56.287 0.179 0.000 0.974 104 K CB 0.664 33.322 32.500 0.264 0.000 0.997 104 K HN 0.049 nan 8.250 nan 0.000 0.547 105 V N 1.040 121.095 119.914 0.236 0.000 2.811 105 V HA 0.127 4.247 4.120 -0.001 0.000 0.302 105 V C 0.802 177.044 176.094 0.248 0.000 1.063 105 V CA -0.111 62.334 62.300 0.241 0.000 1.088 105 V CB 0.832 32.808 31.823 0.255 0.000 0.982 105 V HN 0.017 nan 8.190 nan 0.000 0.485 106 D N 1.377 121.892 120.400 0.191 0.000 2.219 106 D HA 0.054 4.693 4.640 -0.001 0.000 0.205 106 D C 0.212 176.676 176.300 0.273 0.000 0.970 106 D CA 1.687 55.785 54.000 0.162 0.000 0.851 106 D CB 0.187 41.044 40.800 0.095 0.000 0.943 106 D HN 0.881 nan 8.370 nan 0.000 0.488 107 D N -1.217 119.382 120.400 0.330 0.000 2.745 107 D HA 0.272 4.911 4.640 -0.001 0.000 0.221 107 D C -1.401 174.987 176.300 0.147 0.000 1.237 107 D CA -0.404 53.754 54.000 0.264 0.000 0.781 107 D CB 1.483 42.432 40.800 0.247 0.000 1.575 107 D HN -0.260 nan 8.370 nan 0.000 0.482 108 M N 2.445 122.019 119.600 -0.043 0.000 2.327 108 M HA 0.375 4.854 4.480 -0.001 0.000 0.298 108 M C -1.396 174.806 176.300 -0.163 0.000 1.065 108 M CA -0.787 54.437 55.300 -0.127 0.000 0.916 108 M CB 2.276 34.602 32.600 -0.457 0.000 1.630 108 M HN 0.286 nan 8.290 nan 0.000 0.442 109 Y N 3.641 123.990 120.300 0.082 0.000 2.369 109 Y HA 0.585 5.134 4.550 -0.001 0.000 0.337 109 Y C -0.253 175.622 175.900 -0.042 0.000 0.961 109 Y CA -0.450 57.697 58.100 0.079 0.000 1.186 109 Y CB 0.807 39.331 38.460 0.108 0.000 1.139 109 Y HN 0.490 nan 8.280 nan 0.000 0.494 110 I N 3.317 123.888 120.570 0.003 0.000 2.406 110 I HA 0.293 4.462 4.170 -0.001 0.000 0.290 110 I C -0.443 175.608 176.117 -0.109 0.000 0.999 110 I CA -0.682 60.512 61.300 -0.175 0.000 1.124 110 I CB 1.924 39.721 38.000 -0.338 0.000 1.289 110 I HN 0.470 nan 8.210 nan 0.000 0.441 111 T N 5.701 120.155 114.554 -0.167 0.000 2.762 111 T HA 0.268 4.618 4.350 -0.001 0.000 0.303 111 T C 0.098 174.525 174.700 -0.456 0.000 0.977 111 T CA -0.379 61.574 62.100 -0.245 0.000 0.961 111 T CB 0.836 69.608 68.868 -0.160 0.000 0.944 111 T HN 0.186 nan 8.240 nan 0.000 0.481 112 V N 5.854 125.508 119.914 -0.434 0.000 2.427 112 V HA 0.212 4.331 4.120 -0.001 0.000 0.268 112 V C 0.398 176.258 176.094 -0.389 0.000 1.046 112 V CA -0.631 61.398 62.300 -0.452 0.000 0.970 112 V CB 0.251 31.929 31.823 -0.242 0.000 1.001 112 V HN 0.711 nan 8.190 nan 0.000 0.476 113 I N 4.672 124.966 120.570 -0.460 0.000 2.297 113 I HA 0.272 4.441 4.170 -0.001 0.000 0.291 113 I C 0.806 176.797 176.117 -0.211 0.000 1.033 113 I CA -0.120 60.893 61.300 -0.478 0.000 1.253 113 I CB 0.843 38.217 38.000 -1.044 0.000 1.396 113 I HN 0.678 nan 8.210 nan 0.000 0.476 114 E N 4.646 124.770 120.200 -0.126 0.000 2.773 114 E HA 0.344 4.693 4.350 -0.001 0.000 0.302 114 E C 0.595 177.192 176.600 -0.004 0.000 1.574 114 E CA -0.199 56.168 56.400 -0.055 0.000 1.775 114 E CB 0.247 29.906 29.700 -0.069 0.000 1.413 114 E HN 0.839 nan 8.360 nan 0.000 0.471 115 G N 0.422 109.257 108.800 0.058 0.000 2.695 115 G HA2 0.386 4.346 3.960 -0.001 0.000 0.290 115 G HA3 0.386 4.346 3.960 -0.001 0.000 0.290 115 G C -1.176 173.775 174.900 0.084 0.000 1.410 115 G CA -0.885 44.239 45.100 0.041 0.000 0.844 115 G HN 0.010 nan 8.290 nan 0.000 0.478 116 K N 0.920 121.261 120.400 -0.099 0.000 2.389 116 K HA 0.428 4.747 4.320 -0.001 0.000 0.261 116 K C -1.411 175.102 176.600 -0.144 0.000 1.014 116 K CA -0.271 56.012 56.287 -0.006 0.000 0.920 116 K CB 1.690 34.186 32.500 -0.007 0.000 1.149 116 K HN 0.311 nan 8.250 nan 0.000 0.444 117 F N 0.900 120.894 119.950 0.073 0.000 2.470 117 F HA 0.374 4.900 4.527 -0.001 0.000 0.329 117 F C 1.031 176.815 175.800 -0.027 0.000 1.072 117 F CA -1.124 56.907 58.000 0.052 0.000 0.989 117 F CB 1.294 40.396 39.000 0.171 0.000 1.193 117 F HN 0.317 nan 8.300 nan 0.000 0.481 118 R N 1.306 121.821 120.500 0.024 0.000 2.458 118 R HA 0.423 4.762 4.340 -0.001 0.000 0.303 118 R C -0.293 175.886 176.300 -0.201 0.000 1.013 118 R CA 0.174 56.160 56.100 -0.190 0.000 1.026 118 R CB -0.259 29.754 30.300 -0.478 0.000 0.948 118 R HN 0.867 nan 8.270 nan 0.000 0.417 119 G N 2.005 110.792 108.800 -0.022 0.000 2.605 119 G HA2 0.246 4.206 3.960 -0.001 0.000 0.296 119 G HA3 0.246 4.206 3.960 -0.001 0.000 0.296 119 G C -0.796 174.260 174.900 0.259 0.000 1.304 119 G CA -0.586 44.548 45.100 0.057 0.000 0.941 119 G HN 0.740 nan 8.290 nan 0.000 0.475 120 D N -1.810 118.743 120.400 0.255 0.000 2.520 120 D HA 0.144 4.783 4.640 -0.001 0.000 0.223 120 D C 0.661 177.085 176.300 0.206 0.000 1.186 120 D CA 0.264 54.425 54.000 0.267 0.000 0.821 120 D CB 0.436 41.350 40.800 0.191 0.000 1.072 120 D HN 0.507 nan 8.370 nan 0.000 0.518 121 T N -2.099 112.452 114.554 -0.005 0.000 2.912 121 T HA 0.703 5.052 4.350 -0.001 0.000 0.299 121 T C -0.854 173.718 174.700 -0.215 0.000 1.052 121 T CA -0.769 61.368 62.100 0.062 0.000 0.996 121 T CB 1.525 70.422 68.868 0.048 0.000 1.070 121 T HN -0.056 nan 8.240 nan 0.000 0.465 122 F N 0.711 120.747 119.950 0.144 0.000 2.588 122 F HA 0.666 5.192 4.527 -0.001 0.000 0.314 122 F C -0.380 175.540 175.800 0.202 0.000 1.069 122 F CA -1.457 56.638 58.000 0.158 0.000 0.931 122 F CB 1.764 40.826 39.000 0.103 0.000 1.260 122 F HN 0.646 nan 8.300 nan 0.000 0.465 123 F N 5.160 125.218 119.950 0.180 0.000 2.412 123 F HA 0.445 4.971 4.527 -0.002 0.000 0.348 123 F C -2.031 173.829 175.800 0.099 0.000 1.102 123 F CA -2.653 55.378 58.000 0.051 0.000 1.196 123 F CB 0.567 39.490 39.000 -0.128 0.000 1.144 123 F HN 0.137 nan 8.300 nan 0.000 0.541 124 P HA 0.127 nan 4.420 nan 0.000 0.269 124 P C -2.745 174.502 177.300 -0.087 0.000 1.215 124 P CA -1.207 61.746 63.100 -0.244 0.000 0.780 124 P CB -0.228 31.287 31.700 -0.307 0.000 0.898 125 P HA 0.086 nan 4.420 nan 0.000 0.268 125 P C -0.963 176.403 177.300 0.110 0.000 1.204 125 P CA 0.588 63.697 63.100 0.016 0.000 0.768 125 P CB -0.170 31.520 31.700 -0.017 0.000 0.842 126 Y N -1.114 119.187 120.300 0.001 0.000 2.562 126 Y HA 0.763 5.312 4.550 -0.001 0.000 0.345 126 Y C -0.570 175.361 175.900 0.051 0.000 1.045 126 Y CA -1.260 56.869 58.100 0.048 0.000 1.028 126 Y CB 1.132 39.591 38.460 -0.002 0.000 1.297 126 Y HN 0.242 nan 8.280 nan 0.000 0.463 127 T N 1.781 116.465 114.554 0.217 0.000 2.823 127 T HA 0.363 4.712 4.350 -0.001 0.000 0.279 127 T C -0.187 174.667 174.700 0.257 0.000 0.998 127 T CA -0.554 61.627 62.100 0.135 0.000 0.994 127 T CB 0.341 69.284 68.868 0.125 0.000 0.960 127 T HN 0.617 nan 8.240 nan 0.000 0.448 128 F N 2.121 122.209 119.950 0.231 0.000 2.722 128 F HA 0.134 4.660 4.527 -0.002 0.000 0.298 128 F C 2.002 177.919 175.800 0.195 0.000 1.175 128 F CA 0.563 58.722 58.000 0.265 0.000 1.462 128 F CB 0.006 39.103 39.000 0.162 0.000 1.111 128 F HN 0.694 nan 8.300 nan 0.000 0.592 129 E N -0.680 119.678 120.200 0.264 0.000 2.474 129 E HA -0.056 4.293 4.350 -0.001 0.000 0.194 129 E C 1.031 177.663 176.600 0.054 0.000 1.041 129 E CA 0.274 56.761 56.400 0.146 0.000 0.874 129 E CB 0.098 29.858 29.700 0.099 0.000 0.914 129 E HN 0.274 nan 8.360 nan 0.000 0.498 130 D N -1.041 119.373 120.400 0.024 0.000 2.389 130 D HA 0.036 4.676 4.640 -0.001 0.000 0.206 130 D C -0.541 175.430 176.300 -0.548 0.000 1.055 130 D CA 0.335 54.159 54.000 -0.292 0.000 0.856 130 D CB 0.286 40.831 40.800 -0.424 0.000 0.957 130 D HN 0.109 nan 8.370 nan 0.000 0.509 131 W N 1.477 122.809 121.300 0.053 0.000 2.781 131 W HA 0.326 4.986 4.660 0.000 0.000 0.333 131 W C -0.081 176.504 176.519 0.109 0.000 1.047 131 W CA -1.046 56.319 57.345 0.034 0.000 1.236 131 W CB 1.296 30.731 29.460 -0.041 0.000 1.394 131 W HN -0.311 nan 8.180 nan 0.000 0.466 132 E N 1.899 122.257 120.200 0.263 0.000 2.249 132 E HA 0.444 4.793 4.350 -0.001 0.000 0.280 132 E C -0.929 175.781 176.600 0.183 0.000 1.016 132 E CA -0.549 55.964 56.400 0.188 0.000 0.830 132 E CB 1.184 30.931 29.700 0.079 0.000 1.081 132 E HN 0.280 nan 8.360 nan 0.000 0.395 133 V N 5.382 125.407 119.914 0.184 0.000 2.370 133 V HA 0.154 4.273 4.120 -0.001 0.000 0.257 133 V C 1.083 177.208 176.094 0.052 0.000 1.064 133 V CA 0.559 62.944 62.300 0.142 0.000 0.975 133 V CB -0.025 31.881 31.823 0.137 0.000 1.067 133 V HN 0.911 nan 8.190 nan 0.000 0.485 134 A N 4.436 127.243 122.820 -0.022 0.000 1.970 134 A HA 0.196 4.516 4.320 -0.001 0.000 0.216 134 A C 1.092 178.705 177.584 0.047 0.000 1.170 134 A CA 1.100 53.113 52.037 -0.039 0.000 0.645 134 A CB 0.052 18.927 19.000 -0.207 0.000 0.816 134 A HN 0.925 nan 8.150 nan 0.000 0.447 135 S N -2.293 113.459 115.700 0.086 0.000 2.547 135 S HA 0.585 5.054 4.470 -0.001 0.000 0.270 135 S C -0.757 173.917 174.600 0.123 0.000 1.150 135 S CA -0.033 58.236 58.200 0.115 0.000 0.850 135 S CB 1.427 64.720 63.200 0.155 0.000 1.118 135 S HN 0.628 nan 8.310 nan 0.000 0.461 136 S N 1.198 116.958 115.700 0.101 0.000 2.775 136 S HA 0.588 5.058 4.470 -0.001 0.000 0.277 136 S C -1.456 173.197 174.600 0.088 0.000 1.156 136 S CA -0.462 57.793 58.200 0.091 0.000 1.081 136 S CB 0.508 63.736 63.200 0.047 0.000 1.054 136 S HN 0.830 nan 8.310 nan 0.000 0.482 137 V N 4.942 124.938 119.914 0.136 0.000 2.409 137 V HA 0.448 4.567 4.120 -0.001 0.000 0.291 137 V C 0.395 176.561 176.094 0.120 0.000 1.020 137 V CA -0.825 61.560 62.300 0.142 0.000 0.848 137 V CB 1.533 33.473 31.823 0.195 0.000 0.990 137 V HN 0.888 nan 8.190 nan 0.000 0.430 138 E N 3.076 123.288 120.200 0.021 0.000 2.415 138 E HA 0.266 4.615 4.350 -0.001 0.000 0.263 138 E C 0.524 177.069 176.600 -0.092 0.000 0.995 138 E CA -0.067 56.280 56.400 -0.087 0.000 0.915 138 E CB 1.063 30.712 29.700 -0.085 0.000 0.951 138 E HN 0.869 nan 8.360 nan 0.000 0.449 139 G N 3.972 112.549 108.800 -0.373 0.000 2.503 139 G HA2 0.063 4.022 3.960 -0.001 0.000 0.257 139 G HA3 0.063 4.022 3.960 -0.001 0.000 0.257 139 G C -0.389 174.315 174.900 -0.326 0.000 1.214 139 G CA -0.514 44.348 45.100 -0.396 0.000 0.839 139 G HN 0.494 nan 8.290 nan 0.000 0.559 140 K N 1.077 121.471 120.400 -0.009 0.000 2.338 140 K HA 0.107 4.426 4.320 -0.001 0.000 0.290 140 K C -0.100 176.542 176.600 0.071 0.000 1.069 140 K CA -0.427 55.874 56.287 0.024 0.000 0.941 140 K CB 1.030 33.573 32.500 0.073 0.000 1.023 140 K HN 0.239 nan 8.250 nan 0.000 0.477 141 L N 3.177 124.409 121.223 0.015 0.000 2.461 141 L HA 0.069 4.409 4.340 -0.001 0.000 0.272 141 L C -0.166 176.745 176.870 0.068 0.000 1.197 141 L CA 1.026 55.902 54.840 0.060 0.000 0.836 141 L CB 0.571 42.638 42.059 0.013 0.000 1.105 141 L HN 0.602 nan 8.230 nan 0.000 0.477 142 D N -0.228 120.220 120.400 0.079 0.000 2.622 142 D HA 0.224 4.863 4.640 -0.001 0.000 0.255 142 D C 0.387 176.720 176.300 0.056 0.000 1.246 142 D CA -0.355 53.686 54.000 0.069 0.000 0.795 142 D CB 1.203 42.056 40.800 0.088 0.000 1.369 142 D HN 0.600 nan 8.370 nan 0.000 0.425 143 E N 0.390 120.616 120.200 0.045 0.000 2.048 143 E HA -0.225 4.124 4.350 -0.001 0.000 0.202 143 E C 0.839 177.465 176.600 0.044 0.000 1.021 143 E CA 1.445 57.867 56.400 0.038 0.000 0.825 143 E CB 0.095 29.814 29.700 0.030 0.000 0.756 143 E HN 0.266 nan 8.360 nan 0.000 0.454 144 K N -0.040 120.389 120.400 0.049 0.000 2.393 144 K HA 0.136 4.455 4.320 -0.001 0.000 0.193 144 K C -0.077 176.562 176.600 0.066 0.000 1.026 144 K CA 0.077 56.395 56.287 0.051 0.000 1.064 144 K CB 0.347 32.873 32.500 0.044 0.000 0.833 144 K HN 0.090 nan 8.250 nan 0.000 0.521 145 N N 1.036 119.783 118.700 0.078 0.000 2.609 145 N HA 0.044 4.783 4.740 -0.001 0.000 0.268 145 N C -0.321 175.255 175.510 0.111 0.000 1.106 145 N CA 0.025 53.126 53.050 0.084 0.000 0.823 145 N CB 1.909 40.463 38.487 0.111 0.000 1.263 145 N HN 0.030 nan 8.380 nan 0.000 0.533 146 T N -2.106 112.508 114.554 0.101 0.000 3.054 146 T HA 0.309 4.658 4.350 -0.001 0.000 0.255 146 T C 0.571 175.331 174.700 0.100 0.000 1.035 146 T CA 0.111 62.267 62.100 0.094 0.000 0.941 146 T CB 0.080 68.997 68.868 0.081 0.000 1.026 146 T HN 0.183 nan 8.240 nan 0.000 0.533 147 I N 2.228 122.870 120.570 0.120 0.000 2.377 147 I HA 0.470 4.639 4.170 -0.001 0.000 0.293 147 I C -2.692 173.518 176.117 0.155 0.000 0.987 147 I CA -2.939 58.430 61.300 0.115 0.000 1.185 147 I CB 1.082 39.162 38.000 0.133 0.000 1.341 147 I HN -0.187 nan 8.210 nan 0.000 0.455 148 P HA 0.111 nan 4.420 nan 0.000 0.265 148 P C -1.112 176.166 177.300 -0.037 0.000 1.193 148 P CA 0.415 63.502 63.100 -0.022 0.000 0.765 148 P CB 0.281 31.945 31.700 -0.061 0.000 0.823 149 H N -0.688 118.240 119.070 -0.236 0.000 3.046 149 H HA 0.551 5.106 4.556 -0.001 0.000 0.363 149 H C -1.445 173.613 175.328 -0.450 0.000 1.203 149 H CA -0.875 54.941 56.048 -0.388 0.000 1.169 149 H CB 0.776 30.241 29.762 -0.496 0.000 1.851 149 H HN 0.142 nan 8.280 nan 0.000 0.546 150 T N 3.000 117.296 114.554 -0.429 0.000 2.841 150 T HA 0.356 4.705 4.350 -0.001 0.000 0.285 150 T C -0.580 173.903 174.700 -0.361 0.000 0.991 150 T CA -0.553 61.327 62.100 -0.366 0.000 0.966 150 T CB 0.475 69.235 68.868 -0.180 0.000 0.962 150 T HN 0.310 nan 8.240 nan 0.000 0.438 151 F N 3.186 123.140 119.950 0.006 0.000 2.421 151 F HA 0.479 5.005 4.527 -0.001 0.000 0.358 151 F C 0.302 176.133 175.800 0.051 0.000 1.115 151 F CA -0.993 57.028 58.000 0.035 0.000 1.160 151 F CB 0.311 39.350 39.000 0.064 0.000 1.123 151 F HN 0.214 nan 8.300 nan 0.000 0.508 152 L N 3.768 125.112 121.223 0.201 0.000 2.334 152 L HA 0.454 4.793 4.340 -0.001 0.000 0.276 152 L C -0.374 176.603 176.870 0.179 0.000 1.014 152 L CA -0.728 54.208 54.840 0.161 0.000 0.815 152 L CB 1.909 44.037 42.059 0.116 0.000 1.268 152 L HN 0.630 nan 8.230 nan 0.000 0.428 153 H N 3.759 122.836 119.070 0.012 0.000 2.646 153 H HA 0.466 5.022 4.556 -0.001 0.000 0.328 153 H C -1.600 173.669 175.328 -0.098 0.000 0.998 153 H CA -0.946 54.998 56.048 -0.175 0.000 1.225 153 H CB 1.514 31.176 29.762 -0.166 0.000 1.457 153 H HN 0.286 nan 8.280 nan 0.000 0.505 154 L N 6.503 127.621 121.223 -0.175 0.000 2.329 154 L HA 0.445 4.784 4.340 -0.001 0.000 0.279 154 L C -0.381 176.464 176.870 -0.041 0.000 1.014 154 L CA -0.568 54.218 54.840 -0.089 0.000 0.814 154 L CB 1.636 43.643 42.059 -0.088 0.000 1.257 154 L HN 0.610 nan 8.230 nan 0.000 0.424 155 I N 2.578 123.199 120.570 0.084 0.000 2.465 155 I HA 0.434 4.603 4.170 -0.001 0.000 0.291 155 I C 0.297 176.535 176.117 0.202 0.000 1.014 155 I CA -0.940 60.432 61.300 0.119 0.000 1.093 155 I CB 1.817 39.775 38.000 -0.069 0.000 1.267 155 I HN 0.527 nan 8.210 nan 0.000 0.431 156 R N 4.814 125.347 120.500 0.055 0.000 2.538 156 R HA 0.018 4.357 4.340 -0.001 0.000 0.282 156 R C 0.006 176.134 176.300 -0.286 0.000 1.009 156 R CA 0.131 55.929 56.100 -0.503 0.000 1.063 156 R CB 0.556 30.534 30.300 -0.537 0.000 0.945 156 R HN 0.503 nan 8.270 nan 0.000 0.414 157 K N 0.000 120.199 120.400 -0.334 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 157 K CA 0.000 56.184 56.287 -0.171 0.000 0.838 157 K CB 0.000 32.414 32.500 -0.143 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543