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 1h9h_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTSAAN SIPYQVSLNX XSGSHFSGGS LINSQWVVSA AHSYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLN DATA SEQUENCE SRVATVSLPR XSCAAXAGTE SLISGWGNTK SSGSSYPSLL QSLKAPVLSD DATA SEQUENCE SScKSSYPGQ ITGNMIcVFL EGKDSSQGDS GGPVVSNGQX XXXLQGIVSW DATA SEQUENCE GYXGSQKNKP GVYTKVCNYV NWIQQTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.101 176.117 -0.026 0.000 1.063 16 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 16 I CB 0.000 37.960 38.000 -0.066 0.000 1.214 17 V N 4.577 124.490 119.914 -0.001 0.000 2.439 17 V HA 0.676 4.795 4.120 -0.000 0.000 0.282 17 V C 1.198 177.290 176.094 -0.003 0.000 1.039 17 V CA 0.757 63.053 62.300 -0.008 0.000 0.913 17 V CB 1.243 33.069 31.823 0.006 0.000 0.983 17 V HN 1.140 nan 8.190 nan 0.000 0.460 18 G N 3.645 112.437 108.800 -0.014 0.000 2.148 18 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.254 18 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.254 18 G C 0.506 175.409 174.900 0.005 0.000 0.981 18 G CA 0.214 45.303 45.100 -0.020 0.000 0.670 18 G HN 1.265 nan 8.290 nan 0.000 0.528 19 G N -0.621 108.187 108.800 0.012 0.000 2.574 19 G HA2 0.819 4.779 3.960 -0.000 0.000 0.248 19 G HA3 0.819 4.779 3.960 -0.000 0.000 0.248 19 G C -0.240 174.732 174.900 0.121 0.000 1.422 19 G CA -0.277 44.846 45.100 0.039 0.000 1.051 19 G HN 1.269 nan 8.290 nan 0.000 0.560 20 Y N -3.159 117.122 120.300 -0.031 0.000 2.609 20 Y HA 0.688 5.238 4.550 -0.000 0.000 0.342 20 Y C -0.121 175.760 175.900 -0.032 0.000 1.058 20 Y CA -1.497 56.586 58.100 -0.028 0.000 1.055 20 Y CB 0.513 38.959 38.460 -0.022 0.000 1.292 20 Y HN 0.392 nan 8.280 nan 0.000 0.476 21 T N 2.710 117.321 114.554 0.096 0.000 2.834 21 T HA 0.290 4.640 4.350 -0.000 0.000 0.298 21 T C 0.178 174.915 174.700 0.061 0.000 0.966 21 T CA -0.152 61.960 62.100 0.020 0.000 1.141 21 T CB -0.099 68.809 68.868 0.068 0.000 0.905 21 T HN 0.803 nan 8.240 nan 0.000 0.535 22 S N 2.679 118.353 115.700 -0.043 0.000 2.585 22 S HA 0.527 4.997 4.470 -0.000 0.000 0.273 22 S C 0.530 175.177 174.600 0.079 0.000 1.339 22 S CA -1.043 57.147 58.200 -0.015 0.000 1.028 22 S CB 0.587 63.714 63.200 -0.121 0.000 0.906 22 S HN 0.896 nan 8.310 nan 0.000 0.528 23 A N 2.035 124.862 122.820 0.011 0.000 2.462 23 A HA 0.562 4.882 4.320 -0.000 0.000 0.243 23 A C 0.903 178.293 177.584 -0.322 0.000 1.076 23 A CA -0.160 51.821 52.037 -0.093 0.000 0.773 23 A CB -0.749 18.220 19.000 -0.052 0.000 1.010 23 A HN 1.753 nan 8.150 nan 0.000 0.493 24 A N 2.518 124.987 122.820 -0.584 0.000 2.561 24 A HA 0.328 4.648 4.320 -0.000 0.000 0.251 24 A C 0.835 178.206 177.584 -0.356 0.000 1.062 24 A CA 0.669 52.187 52.037 -0.864 0.000 0.761 24 A CB -1.032 17.632 19.000 -0.561 0.000 0.986 24 A HN 1.400 nan 8.150 nan 0.000 0.510 25 N N 0.678 119.231 118.700 -0.245 0.000 2.741 25 N HA -0.251 4.489 4.740 -0.000 0.000 0.251 25 N C 0.888 176.325 175.510 -0.121 0.000 1.112 25 N CA 0.963 53.941 53.050 -0.119 0.000 0.750 25 N CB -1.510 36.930 38.487 -0.079 0.000 1.119 25 N HN 0.950 nan 8.380 nan 0.000 0.561 26 S N -0.868 114.749 115.700 -0.138 0.000 2.561 26 S HA 0.092 4.561 4.470 -0.000 0.000 0.225 26 S C 0.649 175.165 174.600 -0.140 0.000 0.977 26 S CA 0.181 58.319 58.200 -0.103 0.000 0.926 26 S CB 0.316 63.472 63.200 -0.073 0.000 0.769 26 S HN 0.316 nan 8.310 nan 0.000 0.533 27 I N 2.556 122.983 120.570 -0.239 0.000 2.833 27 I HA 0.329 4.499 4.170 -0.000 0.000 0.286 27 I C -2.269 173.506 176.117 -0.570 0.000 1.287 27 I CA -2.581 58.421 61.300 -0.498 0.000 1.046 27 I CB 0.532 38.226 38.000 -0.510 0.000 1.612 27 I HN 0.024 nan 8.210 nan 0.000 0.585 28 P HA -0.103 nan 4.420 nan 0.000 0.237 28 P C 1.064 178.307 177.300 -0.095 0.000 1.178 28 P CA 1.034 64.039 63.100 -0.159 0.000 0.766 28 P CB -0.064 31.613 31.700 -0.037 0.000 0.876 29 Y N -1.162 119.148 120.300 0.017 0.000 2.523 29 Y HA 0.336 4.886 4.550 -0.000 0.000 0.279 29 Y C 1.176 177.098 175.900 0.037 0.000 1.139 29 Y CA -1.022 57.093 58.100 0.025 0.000 1.296 29 Y CB -1.338 37.134 38.460 0.021 0.000 1.045 29 Y HN -0.149 nan 8.280 nan 0.000 0.538 30 Q N 2.740 122.396 119.800 -0.239 0.000 2.297 30 Q HA 0.412 4.752 4.340 -0.000 0.000 0.267 30 Q C -0.411 175.651 176.000 0.104 0.000 1.006 30 Q CA -0.391 55.380 55.803 -0.052 0.000 0.896 30 Q CB 1.156 29.769 28.738 -0.208 0.000 1.186 30 Q HN 0.352 nan 8.270 nan 0.000 0.392 31 V N 0.900 120.917 119.914 0.171 0.000 3.019 31 V HA 0.797 4.917 4.120 -0.000 0.000 0.317 31 V C -0.564 175.688 176.094 0.262 0.000 1.094 31 V CA -0.800 61.601 62.300 0.167 0.000 1.000 31 V CB 1.958 33.821 31.823 0.067 0.000 1.060 31 V HN 0.738 nan 8.190 nan 0.000 0.443 32 S N 2.484 118.242 115.700 0.097 0.000 2.437 32 S HA 0.679 5.149 4.470 -0.000 0.000 0.305 32 S C -0.608 173.923 174.600 -0.115 0.000 1.109 32 S CA -0.726 57.475 58.200 0.003 0.000 1.099 32 S CB 0.310 63.299 63.200 -0.351 0.000 1.004 32 S HN 0.745 nan 8.310 nan 0.000 0.475 33 L N 5.351 126.400 121.223 -0.289 0.000 2.276 33 L HA 0.527 4.867 4.340 -0.000 0.000 0.286 33 L C 0.628 177.191 176.870 -0.511 0.000 1.061 33 L CA -0.671 53.892 54.840 -0.462 0.000 0.807 33 L CB 0.921 42.507 42.059 -0.788 0.000 1.177 33 L HN 0.667 nan 8.230 nan 0.000 0.429 38 G N 0.951 109.771 108.800 0.034 0.000 3.180 38 G HA2 0.005 3.965 3.960 -0.000 0.000 0.197 38 G HA3 0.005 3.965 3.960 -0.000 0.000 0.197 38 G C -0.052 174.862 174.900 0.022 0.000 1.149 38 G CA 0.165 45.270 45.100 0.007 0.000 0.847 38 G HN 1.166 nan 8.290 nan 0.000 0.469 39 S N -0.620 115.108 115.700 0.046 0.000 2.667 39 S HA 0.603 5.073 4.470 -0.000 0.000 0.292 39 S C -0.668 174.001 174.600 0.116 0.000 1.126 39 S CA -0.452 57.782 58.200 0.057 0.000 0.881 39 S CB 1.798 65.015 63.200 0.029 0.000 1.132 39 S HN 0.853 nan 8.310 nan 0.000 0.492 40 H N 0.703 119.758 119.070 -0.025 0.000 3.034 40 H HA 0.175 4.731 4.556 -0.000 0.000 0.324 40 H C 0.284 175.657 175.328 0.076 0.000 1.015 40 H CA 0.676 56.686 56.048 -0.062 0.000 1.429 40 H CB 0.076 29.733 29.762 -0.174 0.000 1.429 40 H HN 0.606 nan 8.280 nan 0.000 0.585 41 F N 0.994 120.555 119.950 -0.649 0.000 2.876 41 F HA 0.382 4.909 4.527 -0.000 0.000 0.344 41 F C -0.472 175.065 175.800 -0.438 0.000 1.029 41 F CA 0.228 57.967 58.000 -0.436 0.000 1.154 41 F CB 0.034 38.912 39.000 -0.203 0.000 1.040 41 F HN 0.494 nan 8.300 nan 0.000 0.576 42 S N -0.100 114.900 115.700 -1.166 0.000 2.596 42 S HA 0.803 5.273 4.470 -0.000 0.000 0.270 42 S C -0.322 174.059 174.600 -0.364 0.000 1.155 42 S CA -0.434 57.420 58.200 -0.578 0.000 0.827 42 S CB 1.150 64.048 63.200 -0.504 0.000 1.130 42 S HN 0.499 nan 8.310 nan 0.000 0.467 43 G N -1.024 107.759 108.800 -0.027 0.000 2.531 43 G HA2 0.835 4.795 3.960 -0.000 0.000 0.313 43 G HA3 0.835 4.795 3.960 -0.000 0.000 0.313 43 G C -0.013 174.903 174.900 0.027 0.000 1.238 43 G CA -0.576 44.592 45.100 0.114 0.000 0.994 43 G HN 1.363 nan 8.290 nan 0.000 0.493 44 G N -1.807 107.046 108.800 0.089 0.000 2.559 44 G HA2 0.528 4.488 3.960 -0.000 0.000 0.291 44 G HA3 0.528 4.488 3.960 -0.000 0.000 0.291 44 G C -1.407 173.573 174.900 0.133 0.000 1.424 44 G CA -0.314 44.834 45.100 0.081 0.000 0.786 44 G HN 0.874 nan 8.290 nan 0.000 0.485 45 S N -0.552 115.232 115.700 0.140 0.000 2.594 45 S HA 0.483 4.952 4.470 -0.000 0.000 0.296 45 S C -0.798 173.896 174.600 0.156 0.000 1.124 45 S CA -0.492 57.821 58.200 0.188 0.000 1.011 45 S CB 1.697 64.996 63.200 0.166 0.000 1.016 45 S HN 0.705 nan 8.310 nan 0.000 0.485 46 L N 4.993 126.321 121.223 0.175 0.000 2.433 46 L HA 0.382 4.721 4.340 -0.000 0.000 0.275 46 L C 0.617 177.562 176.870 0.126 0.000 1.128 46 L CA 0.416 55.342 54.840 0.143 0.000 0.875 46 L CB -0.061 42.077 42.059 0.131 0.000 1.171 46 L HN 0.816 nan 8.230 nan 0.000 0.463 47 I N 1.080 121.723 120.570 0.121 0.000 4.139 47 I HA 0.398 4.568 4.170 -0.000 0.000 0.320 47 I C 0.206 176.375 176.117 0.087 0.000 1.290 47 I CA -0.176 61.174 61.300 0.085 0.000 1.253 47 I CB 0.113 38.154 38.000 0.069 0.000 1.122 47 I HN 0.634 nan 8.210 nan 0.000 0.421 48 N N 0.651 119.431 118.700 0.133 0.000 2.972 48 N HA 0.141 4.881 4.740 -0.000 0.000 0.262 48 N C 0.398 175.985 175.510 0.128 0.000 1.478 48 N CA 0.013 53.137 53.050 0.124 0.000 0.841 48 N CB 0.936 39.504 38.487 0.134 0.000 1.512 48 N HN -0.042 nan 8.380 nan 0.000 0.548 49 S N -1.174 114.586 115.700 0.099 0.000 2.507 49 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 49 S C 0.760 175.386 174.600 0.043 0.000 0.988 49 S CA 0.936 59.174 58.200 0.064 0.000 0.944 49 S CB -0.483 62.743 63.200 0.044 0.000 0.762 49 S HN 0.659 nan 8.310 nan 0.000 0.526 50 Q N -1.157 118.686 119.800 0.073 0.000 2.246 50 Q HA 0.284 4.624 4.340 -0.000 0.000 0.222 50 Q C -1.077 174.739 176.000 -0.306 0.000 0.851 50 Q CA -0.141 55.602 55.803 -0.100 0.000 0.945 50 Q CB 0.531 29.203 28.738 -0.110 0.000 1.122 50 Q HN 0.626 nan 8.270 nan 0.000 0.508 51 W N 0.276 121.575 121.300 -0.001 0.000 2.998 51 W HA 0.523 5.183 4.660 -0.000 0.000 0.335 51 W C -1.001 175.524 176.519 0.010 0.000 1.110 51 W CA -0.641 56.702 57.345 -0.003 0.000 1.230 51 W CB 1.489 30.937 29.460 -0.020 0.000 1.405 51 W HN -0.358 nan 8.180 nan 0.000 0.493 52 V N 3.573 123.645 119.914 0.264 0.000 2.555 52 V HA 0.545 4.664 4.120 -0.000 0.000 0.302 52 V C -0.737 175.475 176.094 0.198 0.000 1.038 52 V CA -1.135 61.273 62.300 0.179 0.000 0.887 52 V CB 1.788 33.672 31.823 0.102 0.000 0.991 52 V HN 0.337 nan 8.190 nan 0.000 0.434 53 V N 4.138 124.144 119.914 0.154 0.000 2.483 53 V HA 0.830 4.950 4.120 -0.000 0.000 0.295 53 V C 0.052 176.208 176.094 0.102 0.000 1.035 53 V CA 0.489 62.873 62.300 0.141 0.000 0.896 53 V CB 1.990 33.889 31.823 0.126 0.000 0.986 53 V HN 1.028 nan 8.190 nan 0.000 0.447 54 S N 3.910 119.660 115.700 0.083 0.000 2.903 54 S HA 0.877 5.346 4.470 -0.000 0.000 0.314 54 S C -0.540 174.048 174.600 -0.020 0.000 1.177 54 S CA -0.003 58.213 58.200 0.026 0.000 0.859 54 S CB 1.655 64.857 63.200 0.004 0.000 1.265 54 S HN 1.358 nan 8.310 nan 0.000 0.584 55 A N 0.528 123.287 122.820 -0.102 0.000 2.310 55 A HA 0.739 5.059 4.320 -0.000 0.000 0.299 55 A C 1.072 178.485 177.584 -0.284 0.000 1.147 55 A CA 0.176 52.095 52.037 -0.197 0.000 0.818 55 A CB 0.461 19.279 19.000 -0.303 0.000 1.096 55 A HN 1.245 nan 8.150 nan 0.000 0.495 56 A N 1.034 123.617 122.820 -0.394 0.000 2.015 56 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 56 A C 1.706 178.929 177.584 -0.603 0.000 1.163 56 A CA 1.631 53.304 52.037 -0.606 0.000 0.646 56 A CB -0.921 17.405 19.000 -1.124 0.000 0.806 56 A HN 1.064 nan 8.150 nan 0.000 0.448 57 H N -0.404 118.402 119.070 -0.440 0.000 2.559 57 H HA 0.044 4.600 4.556 -0.000 0.000 0.273 57 H C 1.105 176.474 175.328 0.068 0.000 1.000 57 H CA 1.203 57.210 56.048 -0.068 0.000 1.195 57 H CB -0.356 29.479 29.762 0.122 0.000 1.368 57 H HN 0.460 nan 8.280 nan 0.000 0.592 58 S N -0.111 115.440 115.700 -0.249 0.000 2.593 58 S HA -0.036 4.434 4.470 -0.000 0.000 0.217 58 S C 0.413 175.109 174.600 0.160 0.000 0.966 58 S CA -0.688 57.535 58.200 0.037 0.000 0.914 58 S CB -0.879 62.326 63.200 0.008 0.000 0.776 58 S HN 0.466 nan 8.310 nan 0.000 0.523 59 Y N 3.579 123.873 120.300 -0.010 0.000 2.811 59 Y HA 0.151 4.701 4.550 -0.000 0.000 0.334 59 Y C 0.205 176.102 175.900 -0.004 0.000 1.247 59 Y CA 0.449 58.558 58.100 0.014 0.000 1.526 59 Y CB 0.281 38.742 38.460 0.002 0.000 1.284 59 Y HN 0.065 nan 8.280 nan 0.000 0.586 60 K N 2.878 122.786 120.400 -0.819 0.000 2.536 60 K HA 0.207 4.527 4.320 -0.000 0.000 0.269 60 K C 0.494 176.505 176.600 -0.982 0.000 0.965 60 K CA -0.134 55.711 56.287 -0.738 0.000 0.860 60 K CB 2.055 34.264 32.500 -0.485 0.000 1.423 60 K HN 0.609 nan 8.250 nan 0.000 0.438 61 S N -0.403 114.971 115.700 -0.543 0.000 2.406 61 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 61 S C 1.045 175.526 174.600 -0.200 0.000 1.020 61 S CA 0.259 58.274 58.200 -0.308 0.000 0.965 61 S CB -0.290 62.874 63.200 -0.060 0.000 0.798 61 S HN 0.630 nan 8.310 nan 0.000 0.488 62 R N 0.574 120.964 120.500 -0.183 0.000 2.480 62 R HA 0.860 5.200 4.340 -0.000 0.000 0.306 62 R C -0.956 175.290 176.300 -0.090 0.000 0.958 62 R CA -0.712 55.322 56.100 -0.109 0.000 0.861 62 R CB 0.261 30.517 30.300 -0.073 0.000 1.171 62 R HN 0.479 nan 8.270 nan 0.000 0.445 63 I N 1.657 122.207 120.570 -0.035 0.000 2.569 63 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 63 I C -0.434 175.704 176.117 0.034 0.000 1.088 63 I CA -0.875 60.453 61.300 0.046 0.000 1.047 63 I CB 2.670 40.714 38.000 0.072 0.000 1.237 63 I HN 0.737 nan 8.210 nan 0.000 0.421 64 Q N 5.312 125.149 119.800 0.062 0.000 2.290 64 Q HA 0.512 4.852 4.340 -0.000 0.000 0.259 64 Q C -1.492 174.522 176.000 0.024 0.000 0.941 64 Q CA -0.624 55.207 55.803 0.048 0.000 0.912 64 Q CB 1.954 30.736 28.738 0.073 0.000 1.244 64 Q HN 0.507 nan 8.270 nan 0.000 0.441 65 V N 5.382 125.296 119.914 0.000 0.000 2.432 65 V HA 0.389 4.509 4.120 -0.000 0.000 0.275 65 V C -0.104 175.952 176.094 -0.064 0.000 1.043 65 V CA -0.317 61.963 62.300 -0.034 0.000 0.925 65 V CB 1.129 32.932 31.823 -0.033 0.000 0.985 65 V HN 0.744 nan 8.190 nan 0.000 0.466 66 R N 5.194 125.623 120.500 -0.118 0.000 2.360 66 R HA 0.669 5.009 4.340 -0.000 0.000 0.318 66 R C -1.307 174.872 176.300 -0.202 0.000 0.950 66 R CA -0.628 55.316 56.100 -0.260 0.000 0.837 66 R CB 1.486 31.599 30.300 -0.311 0.000 1.165 66 R HN 0.492 nan 8.270 nan 0.000 0.458 70 E N -0.032 120.189 120.200 0.036 0.000 2.343 70 E HA 0.415 4.765 4.350 -0.000 0.000 0.269 70 E C 0.455 177.254 176.600 0.331 0.000 1.047 70 E CA -0.232 56.220 56.400 0.087 0.000 0.874 70 E CB 2.019 31.678 29.700 -0.069 0.000 1.033 70 E HN 0.363 nan 8.360 nan 0.000 0.409 71 H N 1.398 120.578 119.070 0.183 0.000 2.027 71 H HA 0.117 4.673 4.556 -0.000 0.000 0.209 71 H C -0.076 175.441 175.328 0.316 0.000 0.903 71 H CA 0.106 56.300 56.048 0.243 0.000 1.078 71 H CB 0.461 30.283 29.762 0.101 0.000 1.248 71 H HN 0.292 nan 8.280 nan 0.000 0.432 72 N N 1.714 120.444 118.700 0.051 0.000 2.462 72 N HA 0.077 4.817 4.740 -0.000 0.000 0.242 72 N C 0.943 176.407 175.510 -0.077 0.000 1.010 72 N CA -0.095 52.936 53.050 -0.032 0.000 0.939 72 N CB 0.400 38.882 38.487 -0.008 0.000 1.127 72 N HN 0.604 nan 8.380 nan 0.000 0.509 73 I N -0.658 119.775 120.570 -0.229 0.000 3.176 73 I HA 0.078 4.248 4.170 -0.000 0.000 0.275 73 I C 0.041 176.056 176.117 -0.171 0.000 1.298 73 I CA 0.693 61.775 61.300 -0.364 0.000 1.445 73 I CB 0.108 37.656 38.000 -0.754 0.000 1.075 73 I HN 0.130 nan 8.210 nan 0.000 0.482 74 D N 1.024 121.365 120.400 -0.098 0.000 2.369 74 D HA 0.264 4.904 4.640 -0.000 0.000 0.211 74 D C 0.232 176.526 176.300 -0.010 0.000 1.077 74 D CA 0.489 54.463 54.000 -0.043 0.000 0.842 74 D CB 1.415 42.198 40.800 -0.028 0.000 0.947 74 D HN 0.200 nan 8.370 nan 0.000 0.509 75 V N 1.641 121.556 119.914 0.001 0.000 2.686 75 V HA 0.197 4.317 4.120 -0.000 0.000 0.306 75 V C -0.614 175.509 176.094 0.049 0.000 1.065 75 V CA -1.022 61.293 62.300 0.024 0.000 0.894 75 V CB 2.891 34.730 31.823 0.027 0.000 1.004 75 V HN -0.106 nan 8.190 nan 0.000 0.424 76 L N 3.908 125.169 121.223 0.062 0.000 2.342 76 L HA 0.312 4.652 4.340 -0.000 0.000 0.285 76 L C 1.151 178.068 176.870 0.078 0.000 1.095 76 L CA 0.947 55.846 54.840 0.098 0.000 0.843 76 L CB 1.068 43.182 42.059 0.091 0.000 1.201 76 L HN 0.725 nan 8.230 nan 0.000 0.445 77 E N 2.984 123.233 120.200 0.081 0.000 2.385 77 E HA 0.206 4.556 4.350 -0.000 0.000 0.194 77 E C 1.526 178.162 176.600 0.060 0.000 1.013 77 E CA 0.603 57.042 56.400 0.065 0.000 0.866 77 E CB 0.150 29.891 29.700 0.067 0.000 0.832 77 E HN 1.115 nan 8.360 nan 0.000 0.500 78 G N 0.656 109.503 108.800 0.078 0.000 2.176 78 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.232 78 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.232 78 G C 0.612 175.548 174.900 0.059 0.000 0.986 78 G CA 0.364 45.506 45.100 0.070 0.000 0.643 78 G HN 0.464 nan 8.290 nan 0.000 0.522 79 N N -0.392 118.336 118.700 0.047 0.000 2.159 79 N HA 0.191 4.931 4.740 -0.000 0.000 0.217 79 N C 0.288 175.795 175.510 -0.005 0.000 1.223 79 N CA -0.110 52.954 53.050 0.023 0.000 0.896 79 N CB 0.709 39.206 38.487 0.017 0.000 1.064 79 N HN 0.472 nan 8.380 nan 0.000 0.518 80 E N 0.682 120.864 120.200 -0.029 0.000 2.345 80 E HA 0.211 4.561 4.350 -0.000 0.000 0.259 80 E C -0.620 175.866 176.600 -0.189 0.000 1.117 80 E CA 0.199 56.492 56.400 -0.178 0.000 0.913 80 E CB 0.917 30.383 29.700 -0.390 0.000 1.057 80 E HN 0.095 nan 8.360 nan 0.000 0.432 81 Q N 0.777 120.388 119.800 -0.315 0.000 2.337 81 Q HA 0.456 4.796 4.340 -0.000 0.000 0.270 81 Q C -1.301 174.491 176.000 -0.347 0.000 1.043 81 Q CA -0.523 55.168 55.803 -0.187 0.000 0.794 81 Q CB 1.498 30.190 28.738 -0.077 0.000 1.281 81 Q HN 0.379 nan 8.270 nan 0.000 0.446 82 F N 3.163 123.101 119.950 -0.020 0.000 2.382 82 F HA 0.532 5.059 4.527 -0.000 0.000 0.361 82 F C -0.284 175.498 175.800 -0.029 0.000 1.109 82 F CA -0.523 57.461 58.000 -0.027 0.000 1.031 82 F CB 0.837 39.819 39.000 -0.029 0.000 1.234 82 F HN 0.288 nan 8.300 nan 0.000 0.445 83 I N 3.282 123.907 120.570 0.092 0.000 2.499 83 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 83 I C -0.574 175.554 176.117 0.018 0.000 1.048 83 I CA -0.898 60.425 61.300 0.039 0.000 1.062 83 I CB 1.545 39.541 38.000 -0.006 0.000 1.238 83 I HN 0.404 nan 8.210 nan 0.000 0.426 84 N N 3.639 122.344 118.700 0.009 0.000 2.503 84 N HA 0.395 5.135 4.740 -0.000 0.000 0.267 84 N C -0.058 175.428 175.510 -0.039 0.000 1.214 84 N CA -0.245 52.800 53.050 -0.007 0.000 0.959 84 N CB 1.456 39.937 38.487 -0.009 0.000 1.142 84 N HN 0.714 nan 8.380 nan 0.000 0.455 85 A N 0.547 123.342 122.820 -0.041 0.000 2.440 85 A HA 0.477 4.797 4.320 -0.000 0.000 0.251 85 A C 0.931 178.473 177.584 -0.071 0.000 1.089 85 A CA 0.082 52.078 52.037 -0.069 0.000 0.779 85 A CB 0.178 19.150 19.000 -0.047 0.000 1.022 85 A HN 0.757 nan 8.150 nan 0.000 0.492 86 A N 2.580 125.335 122.820 -0.108 0.000 1.973 86 A HA 0.290 4.610 4.320 -0.000 0.000 0.210 86 A C 0.894 178.439 177.584 -0.064 0.000 1.200 86 A CA 0.828 52.812 52.037 -0.088 0.000 0.707 86 A CB 0.137 19.066 19.000 -0.118 0.000 0.862 86 A HN 0.719 nan 8.150 nan 0.000 0.461 87 K N -0.493 119.851 120.400 -0.094 0.000 2.422 87 K HA 0.715 5.035 4.320 -0.000 0.000 0.251 87 K C -1.737 174.886 176.600 0.039 0.000 0.933 87 K CA -0.277 56.002 56.287 -0.014 0.000 0.798 87 K CB 2.425 34.924 32.500 -0.001 0.000 1.238 87 K HN 0.174 nan 8.250 nan 0.000 0.428 88 I N 4.025 124.681 120.570 0.144 0.000 2.468 88 I HA 0.373 4.543 4.170 -0.000 0.000 0.284 88 I C -0.935 175.363 176.117 0.302 0.000 1.038 88 I CA -0.537 60.897 61.300 0.224 0.000 1.083 88 I CB 1.315 39.440 38.000 0.208 0.000 1.223 88 I HN 0.403 nan 8.210 nan 0.000 0.443 89 I N 5.590 126.344 120.570 0.307 0.000 2.411 89 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 89 I C 0.371 176.701 176.117 0.355 0.000 1.012 89 I CA -0.522 60.955 61.300 0.296 0.000 1.119 89 I CB 1.923 40.084 38.000 0.268 0.000 1.261 89 I HN 0.524 nan 8.210 nan 0.000 0.448 90 T N 1.571 116.266 114.554 0.235 0.000 2.910 90 T HA 0.168 4.518 4.350 -0.000 0.000 0.293 90 T C 0.237 175.052 174.700 0.191 0.000 1.015 90 T CA -0.505 61.689 62.100 0.157 0.000 1.094 90 T CB 1.010 69.874 68.868 -0.006 0.000 0.968 90 T HN 0.410 nan 8.240 nan 0.000 0.521 91 H N 4.148 123.136 119.070 -0.137 0.000 3.064 91 H HA 0.022 4.578 4.556 -0.000 0.000 0.329 91 H C -1.339 173.915 175.328 -0.123 0.000 1.020 91 H CA -1.210 54.545 56.048 -0.489 0.000 1.402 91 H CB 1.090 30.396 29.762 -0.761 0.000 1.379 91 H HN 0.475 nan 8.280 nan 0.000 0.594 92 P HA -0.124 nan 4.420 nan 0.000 0.217 92 P C 0.526 177.875 177.300 0.081 0.000 1.150 92 P CA 1.032 64.125 63.100 -0.013 0.000 0.832 92 P CB 0.450 32.115 31.700 -0.059 0.000 0.787 93 N N -0.614 118.197 118.700 0.184 0.000 2.434 93 N HA 0.008 4.748 4.740 -0.000 0.000 0.196 93 N C 0.297 175.901 175.510 0.156 0.000 1.183 93 N CA -0.165 52.988 53.050 0.171 0.000 0.849 93 N CB -0.900 37.701 38.487 0.190 0.000 0.992 93 N HN 0.179 nan 8.380 nan 0.000 0.460 94 F N 2.338 122.316 119.950 0.046 0.000 2.572 94 F HA 0.116 4.643 4.527 -0.000 0.000 0.370 94 F C 0.398 176.185 175.800 -0.022 0.000 1.103 94 F CA -0.635 57.353 58.000 -0.020 0.000 1.286 94 F CB 0.362 39.351 39.000 -0.017 0.000 1.105 94 F HN -0.050 nan 8.300 nan 0.000 0.583 95 N N 3.911 122.029 118.700 -0.970 0.000 2.504 95 N HA 0.296 5.036 4.740 -0.000 0.000 0.280 95 N C 0.497 175.336 175.510 -1.119 0.000 1.052 95 N CA -0.151 52.397 53.050 -0.837 0.000 0.887 95 N CB 1.431 39.693 38.487 -0.374 0.000 1.323 95 N HN 0.721 nan 8.380 nan 0.000 0.509 96 G N 2.475 110.667 108.800 -1.013 0.000 2.559 96 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 96 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 96 G C 0.849 175.569 174.900 -0.299 0.000 1.126 96 G CA 0.454 45.230 45.100 -0.539 0.000 0.778 96 G HN 0.672 nan 8.290 nan 0.000 0.543 97 N N -0.637 117.879 118.700 -0.307 0.000 2.436 97 N HA -0.004 4.736 4.740 -0.000 0.000 0.178 97 N C 2.154 177.509 175.510 -0.258 0.000 1.026 97 N CA 1.231 54.144 53.050 -0.229 0.000 0.880 97 N CB 0.225 38.606 38.487 -0.176 0.000 1.061 97 N HN 0.295 nan 8.380 nan 0.000 0.434 98 T N -1.455 112.945 114.554 -0.257 0.000 3.069 98 T HA 0.269 4.619 4.350 -0.000 0.000 0.252 98 T C 0.680 175.212 174.700 -0.279 0.000 1.053 98 T CA -0.210 61.734 62.100 -0.261 0.000 0.964 98 T CB -0.123 68.647 68.868 -0.163 0.000 1.005 98 T HN 0.116 nan 8.240 nan 0.000 0.532 99 L N 0.936 122.018 121.223 -0.235 0.000 3.843 99 L HA -0.160 4.180 4.340 -0.000 0.000 0.411 99 L C -0.123 176.802 176.870 0.092 0.000 1.205 99 L CA 0.263 55.086 54.840 -0.029 0.000 0.945 99 L CB -1.922 40.082 42.059 -0.092 0.000 1.929 99 L HN 0.389 nan 8.230 nan 0.000 0.934 100 D N 1.069 121.469 120.400 -0.001 0.000 2.382 100 D HA 0.156 4.796 4.640 -0.000 0.000 0.245 100 D C 0.945 177.299 176.300 0.090 0.000 1.120 100 D CA 0.346 54.375 54.000 0.048 0.000 0.890 100 D CB 0.406 41.203 40.800 -0.005 0.000 1.201 100 D HN 0.258 nan 8.370 nan 0.000 0.433 101 N N 2.226 120.951 118.700 0.041 0.000 2.758 101 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 101 N C -1.011 174.445 175.510 -0.091 0.000 1.076 101 N CA 0.389 53.332 53.050 -0.178 0.000 0.696 101 N CB -0.999 37.306 38.487 -0.303 0.000 0.979 101 N HN 0.492 nan 8.380 nan 0.000 0.550 102 D N 1.291 121.690 120.400 -0.001 0.000 2.608 102 D HA 0.428 5.068 4.640 -0.000 0.000 0.224 102 D C 0.033 176.218 176.300 -0.192 0.000 1.123 102 D CA 0.056 54.056 54.000 0.000 0.000 1.030 102 D CB -0.228 40.702 40.800 0.217 0.000 1.093 102 D HN 0.500 nan 8.370 nan 0.000 0.497 103 I N 1.459 121.840 120.570 -0.314 0.000 2.827 103 I HA 0.445 4.615 4.170 -0.000 0.000 0.298 103 I C -1.799 174.259 176.117 -0.098 0.000 1.235 103 I CA -0.856 60.294 61.300 -0.251 0.000 1.021 103 I CB 1.893 39.615 38.000 -0.463 0.000 1.259 103 I HN 0.069 nan 8.210 nan 0.000 0.427 104 M N 7.163 126.815 119.600 0.087 0.000 2.421 104 M HA 0.565 5.044 4.480 -0.000 0.000 0.287 104 M C -2.227 174.252 176.300 0.299 0.000 1.183 104 M CA -0.555 54.874 55.300 0.216 0.000 0.916 104 M CB 2.339 34.996 32.600 0.094 0.000 1.701 104 M HN 0.478 nan 8.290 nan 0.000 0.470 105 L N 4.863 126.300 121.223 0.356 0.000 2.341 105 L HA 0.645 4.985 4.340 -0.000 0.000 0.278 105 L C -1.230 175.877 176.870 0.394 0.000 1.005 105 L CA -0.579 54.461 54.840 0.333 0.000 0.818 105 L CB 2.140 44.297 42.059 0.162 0.000 1.259 105 L HN 0.638 nan 8.230 nan 0.000 0.418 106 I N 3.173 123.952 120.570 0.348 0.000 2.406 106 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 106 I C -0.226 175.820 176.117 -0.117 0.000 0.999 106 I CA -0.550 60.832 61.300 0.136 0.000 1.124 106 I CB 1.848 39.889 38.000 0.067 0.000 1.289 106 I HN 0.477 nan 8.210 nan 0.000 0.441 107 K N 7.057 127.143 120.400 -0.523 0.000 2.211 107 K HA 0.513 4.833 4.320 -0.000 0.000 0.275 107 K C -0.745 175.531 176.600 -0.540 0.000 1.024 107 K CA -0.609 54.996 56.287 -1.136 0.000 0.887 107 K CB 0.959 32.528 32.500 -1.552 0.000 1.084 107 K HN 0.563 nan 8.250 nan 0.000 0.463 108 L N 3.222 124.165 121.223 -0.467 0.000 2.426 108 L HA 0.005 4.345 4.340 -0.000 0.000 0.271 108 L C 1.789 178.527 176.870 -0.220 0.000 1.169 108 L CA -0.143 54.548 54.840 -0.249 0.000 0.836 108 L CB 1.251 43.202 42.059 -0.181 0.000 1.112 108 L HN 0.838 nan 8.230 nan 0.000 0.465 109 S N 0.288 115.906 115.700 -0.138 0.000 2.447 109 S HA -0.022 4.447 4.470 -0.000 0.000 0.233 109 S C 0.803 175.352 174.600 -0.084 0.000 1.006 109 S CA 0.669 58.806 58.200 -0.104 0.000 0.957 109 S CB -0.182 62.978 63.200 -0.067 0.000 0.773 109 S HN 0.808 nan 8.310 nan 0.000 0.507 110 S N 1.533 117.188 115.700 -0.076 0.000 2.546 110 S HA 0.782 5.252 4.470 -0.000 0.000 0.274 110 S C -3.277 171.288 174.600 -0.058 0.000 1.121 110 S CA -2.119 56.048 58.200 -0.056 0.000 0.887 110 S CB 0.851 64.033 63.200 -0.029 0.000 1.094 110 S HN 0.036 nan 8.310 nan 0.000 0.474 111 P HA 0.412 nan 4.420 nan 0.000 0.268 111 P C -0.252 177.037 177.300 -0.019 0.000 1.205 111 P CA -0.024 63.056 63.100 -0.033 0.000 0.771 111 P CB 0.608 32.300 31.700 -0.012 0.000 0.858 112 A N 2.858 125.670 122.820 -0.014 0.000 2.462 112 A HA 0.281 4.601 4.320 -0.000 0.000 0.243 112 A C 0.291 177.878 177.584 0.005 0.000 1.076 112 A CA 0.254 52.288 52.037 -0.004 0.000 0.773 112 A CB -0.521 18.480 19.000 0.002 0.000 1.010 112 A HN 0.500 nan 8.150 nan 0.000 0.493 113 T N 3.860 118.416 114.554 0.004 0.000 2.737 113 T HA 0.403 4.753 4.350 -0.000 0.000 0.296 113 T C 0.161 174.868 174.700 0.011 0.000 0.922 113 T CA 0.106 62.211 62.100 0.009 0.000 1.079 113 T CB -0.234 68.638 68.868 0.008 0.000 0.892 113 T HN 0.407 nan 8.240 nan 0.000 0.514 114 L N 5.043 126.276 121.223 0.017 0.000 2.349 114 L HA 0.508 4.848 4.340 -0.000 0.000 0.275 114 L C 0.554 177.434 176.870 0.017 0.000 1.115 114 L CA -0.633 54.219 54.840 0.021 0.000 0.820 114 L CB 0.277 42.352 42.059 0.028 0.000 1.135 114 L HN 0.755 nan 8.230 nan 0.000 0.445 115 N N -0.937 117.772 118.700 0.016 0.000 3.364 115 N HA 0.130 4.870 4.740 -0.000 0.000 0.294 115 N C 0.241 175.758 175.510 0.012 0.000 1.562 115 N CA -0.271 52.786 53.050 0.012 0.000 0.862 115 N CB 0.475 38.967 38.487 0.008 0.000 1.691 115 N HN 0.325 nan 8.380 nan 0.000 0.572 116 S N -0.902 114.802 115.700 0.007 0.000 2.442 116 S HA -0.083 4.387 4.470 -0.000 0.000 0.236 116 S C 1.085 175.684 174.600 -0.001 0.000 1.007 116 S CA 0.742 58.945 58.200 0.005 0.000 0.965 116 S CB -0.428 62.772 63.200 0.001 0.000 0.773 116 S HN 0.586 nan 8.310 nan 0.000 0.504 117 R N -0.018 120.479 120.500 -0.005 0.000 2.308 117 R HA 0.351 4.691 4.340 -0.000 0.000 0.202 117 R C -0.724 175.569 176.300 -0.012 0.000 0.898 117 R CA 0.114 56.205 56.100 -0.016 0.000 1.046 117 R CB 0.780 31.070 30.300 -0.017 0.000 1.026 117 R HN 0.262 nan 8.270 nan 0.000 0.512 118 V N 1.282 121.196 119.914 0.001 0.000 2.398 118 V HA 0.621 4.741 4.120 -0.000 0.000 0.282 118 V C -0.741 175.373 176.094 0.034 0.000 1.014 118 V CA -0.771 61.536 62.300 0.012 0.000 0.838 118 V CB 1.306 33.131 31.823 0.003 0.000 1.018 118 V HN 0.188 nan 8.190 nan 0.000 0.432 119 A N 3.058 125.914 122.820 0.061 0.000 2.498 119 A HA 0.926 5.246 4.320 -0.000 0.000 0.298 119 A C 0.041 177.705 177.584 0.133 0.000 1.075 119 A CA -0.411 51.678 52.037 0.087 0.000 0.714 119 A CB 1.855 20.910 19.000 0.092 0.000 1.299 119 A HN 0.790 nan 8.150 nan 0.000 0.407 120 T N -1.220 113.397 114.554 0.105 0.000 2.868 120 T HA 0.541 4.891 4.350 -0.000 0.000 0.292 120 T C -0.061 174.686 174.700 0.078 0.000 1.028 120 T CA -0.414 61.745 62.100 0.098 0.000 1.059 120 T CB 1.238 70.143 68.868 0.063 0.000 0.991 120 T HN 1.590 nan 8.240 nan 0.000 0.531 121 V N 1.413 121.329 119.914 0.004 0.000 2.680 121 V HA 0.551 4.671 4.120 -0.000 0.000 0.309 121 V C -0.066 175.964 176.094 -0.106 0.000 1.052 121 V CA -0.719 61.485 62.300 -0.160 0.000 0.908 121 V CB 2.130 33.621 31.823 -0.553 0.000 1.001 121 V HN 1.194 nan 8.190 nan 0.000 0.431 122 S N 6.732 122.369 115.700 -0.105 0.000 2.564 122 S HA 0.468 4.938 4.470 -0.000 0.000 0.278 122 S C 0.018 174.581 174.600 -0.061 0.000 1.333 122 S CA -0.446 57.717 58.200 -0.061 0.000 1.048 122 S CB 0.677 63.848 63.200 -0.049 0.000 0.900 122 S HN 0.645 nan 8.310 nan 0.000 0.505 123 L N 2.862 124.067 121.223 -0.031 0.000 2.473 123 L HA 0.217 4.557 4.340 -0.000 0.000 0.265 123 L C -2.098 174.763 176.870 -0.015 0.000 1.243 123 L CA -1.694 53.138 54.840 -0.012 0.000 0.822 123 L CB -0.303 41.759 42.059 0.005 0.000 1.101 123 L HN 0.356 nan 8.230 nan 0.000 0.507 124 P HA 0.249 nan 4.420 nan 0.000 0.279 124 P C -0.835 176.462 177.300 -0.005 0.000 1.239 124 P CA -0.348 62.748 63.100 -0.008 0.000 0.789 124 P CB 0.728 32.430 31.700 0.003 0.000 0.933 128 C N 1.700 120.994 119.300 -0.011 0.000 2.641 128 C HA 0.685 5.144 4.460 -0.000 0.000 0.412 128 C C 1.283 176.263 174.990 -0.017 0.000 1.312 128 C CA 0.459 59.471 59.018 -0.011 0.000 1.838 128 C CB -1.646 26.087 27.740 -0.012 0.000 2.682 128 C HN 1.650 nan 8.230 nan 0.000 0.627 129 A N 4.040 126.848 122.820 -0.020 0.000 2.276 129 A HA 0.704 5.024 4.320 -0.000 0.000 0.300 129 A C 0.781 178.347 177.584 -0.031 0.000 1.235 129 A CA 0.527 52.547 52.037 -0.030 0.000 0.867 129 A CB -0.004 18.971 19.000 -0.041 0.000 1.137 129 A HN 2.661 nan 8.150 nan 0.000 0.527 133 G N 0.632 109.395 108.800 -0.061 0.000 2.225 133 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.254 133 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.254 133 G C 0.586 175.449 174.900 -0.061 0.000 0.988 133 G CA 0.805 45.868 45.100 -0.061 0.000 0.625 133 G HN 1.854 nan 8.290 nan 0.000 0.527 134 T N 2.176 116.694 114.554 -0.059 0.000 2.871 134 T HA 0.412 4.762 4.350 -0.000 0.000 0.296 134 T C 0.226 174.885 174.700 -0.067 0.000 0.998 134 T CA 0.642 62.709 62.100 -0.055 0.000 1.162 134 T CB 1.199 70.035 68.868 -0.054 0.000 0.947 134 T HN 0.390 nan 8.240 nan 0.000 0.536 135 E N 2.301 122.471 120.200 -0.049 0.000 2.313 135 E HA 0.457 4.806 4.350 -0.000 0.000 0.276 135 E C -0.049 176.525 176.600 -0.044 0.000 1.031 135 E CA -0.633 55.740 56.400 -0.045 0.000 0.857 135 E CB 1.183 30.875 29.700 -0.013 0.000 1.040 135 E HN 0.765 nan 8.360 nan 0.000 0.408 136 S N 1.652 117.320 115.700 -0.053 0.000 2.667 136 S HA 0.686 5.156 4.470 -0.000 0.000 0.292 136 S C -1.155 173.435 174.600 -0.018 0.000 1.126 136 S CA -0.857 57.309 58.200 -0.057 0.000 0.881 136 S CB 1.481 64.610 63.200 -0.119 0.000 1.132 136 S HN 0.440 nan 8.310 nan 0.000 0.492 137 L N 1.695 122.913 121.223 -0.008 0.000 2.343 137 L HA 0.648 4.988 4.340 -0.000 0.000 0.278 137 L C -1.511 175.358 176.870 -0.002 0.000 0.996 137 L CA -0.471 54.381 54.840 0.020 0.000 0.831 137 L CB 0.536 42.631 42.059 0.061 0.000 1.232 137 L HN 0.681 nan 8.230 nan 0.000 0.413 138 I N 3.893 124.450 120.570 -0.022 0.000 2.493 138 I HA 0.706 4.876 4.170 -0.000 0.000 0.298 138 I C -0.186 175.899 176.117 -0.055 0.000 0.998 138 I CA -0.364 60.923 61.300 -0.021 0.000 1.137 138 I CB 1.979 39.975 38.000 -0.007 0.000 1.310 138 I HN 0.733 nan 8.210 nan 0.000 0.445 139 S N 2.946 118.613 115.700 -0.056 0.000 2.579 139 S HA 0.995 5.465 4.470 -0.000 0.000 0.272 139 S C -0.591 173.903 174.600 -0.177 0.000 1.141 139 S CA -0.659 57.436 58.200 -0.174 0.000 0.843 139 S CB 2.356 65.414 63.200 -0.237 0.000 1.122 139 S HN 1.182 nan 8.310 nan 0.000 0.468 140 G N -0.301 108.302 108.800 -0.329 0.000 2.316 140 G HA2 0.380 4.340 3.960 -0.000 0.000 0.296 140 G HA3 0.380 4.340 3.960 -0.000 0.000 0.296 140 G C -1.462 173.205 174.900 -0.390 0.000 1.399 140 G CA -0.810 44.112 45.100 -0.296 0.000 0.833 140 G HN 0.654 nan 8.290 nan 0.000 0.565 141 W N 1.327 122.577 121.300 -0.084 0.000 3.151 141 W HA 0.413 5.073 4.660 -0.000 0.000 0.424 141 W C 1.009 177.544 176.519 0.027 0.000 1.012 141 W CA -0.127 57.118 57.345 -0.167 0.000 2.018 141 W CB 0.787 29.930 29.460 -0.528 0.000 1.087 141 W HN 0.794 nan 8.180 nan 0.000 0.740 142 G N 1.076 110.033 108.800 0.262 0.000 2.621 142 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.271 142 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.271 142 G C 0.067 174.999 174.900 0.053 0.000 1.236 142 G CA -0.469 44.812 45.100 0.301 0.000 0.958 142 G HN -0.070 nan 8.290 nan 0.000 0.512 143 N N -0.636 117.955 118.700 -0.182 0.000 2.356 143 N HA -0.031 4.709 4.740 -0.000 0.000 0.252 143 N C 1.515 176.884 175.510 -0.235 0.000 1.241 143 N CA 0.828 53.532 53.050 -0.578 0.000 0.861 143 N CB 0.921 39.103 38.487 -0.508 0.000 1.075 143 N HN 0.498 nan 8.380 nan 0.000 0.461 144 T N -0.810 113.606 114.554 -0.230 0.000 3.069 144 T HA 0.227 4.577 4.350 -0.000 0.000 0.252 144 T C 0.156 174.803 174.700 -0.089 0.000 1.053 144 T CA 0.035 62.065 62.100 -0.116 0.000 0.964 144 T CB 0.218 69.035 68.868 -0.085 0.000 1.005 144 T HN 0.210 nan 8.240 nan 0.000 0.532 145 K N 1.716 122.051 120.400 -0.108 0.000 2.259 145 K HA 0.464 4.783 4.320 -0.000 0.000 0.252 145 K C 0.773 177.350 176.600 -0.037 0.000 0.936 145 K CA -0.294 55.957 56.287 -0.060 0.000 0.810 145 K CB 1.988 34.456 32.500 -0.053 0.000 1.143 145 K HN 0.192 nan 8.250 nan 0.000 0.427 146 S N -0.645 115.049 115.700 -0.010 0.000 2.501 146 S HA 0.067 4.537 4.470 -0.000 0.000 0.220 146 S C 0.940 175.552 174.600 0.020 0.000 0.997 146 S CA 0.085 58.293 58.200 0.013 0.000 0.919 146 S CB 0.043 63.256 63.200 0.022 0.000 0.778 146 S HN 0.665 nan 8.310 nan 0.000 0.523 147 S N 0.045 115.751 115.700 0.010 0.000 2.521 147 S HA 0.736 5.206 4.470 -0.000 0.000 0.295 147 S C 0.416 175.022 174.600 0.010 0.000 1.098 147 S CA -0.442 57.768 58.200 0.016 0.000 0.999 147 S CB 1.056 64.265 63.200 0.016 0.000 1.034 147 S HN 1.491 nan 8.310 nan 0.000 0.483 148 G N 1.160 109.973 108.800 0.021 0.000 2.750 148 G HA2 0.151 4.111 3.960 -0.000 0.000 0.228 148 G HA3 0.151 4.111 3.960 -0.000 0.000 0.228 148 G C -0.235 174.674 174.900 0.015 0.000 1.367 148 G CA -0.108 45.007 45.100 0.025 0.000 0.871 148 G HN 1.644 nan 8.290 nan 0.000 0.560 149 S N -0.678 115.038 115.700 0.027 0.000 2.594 149 S HA 0.734 5.204 4.470 -0.000 0.000 0.296 149 S C -0.326 174.266 174.600 -0.013 0.000 1.124 149 S CA 0.310 58.518 58.200 0.012 0.000 1.011 149 S CB 1.838 65.162 63.200 0.206 0.000 1.016 149 S HN 1.621 nan 8.310 nan 0.000 0.485 150 S N 2.895 118.488 115.700 -0.178 0.000 2.673 150 S HA 0.485 4.955 4.470 -0.000 0.000 0.256 150 S C -1.824 172.651 174.600 -0.209 0.000 1.141 150 S CA -0.437 57.708 58.200 -0.091 0.000 1.109 150 S CB 0.130 63.293 63.200 -0.061 0.000 1.101 150 S HN 0.573 nan 8.310 nan 0.000 0.471 151 Y N 5.067 125.398 120.300 0.051 0.000 2.341 151 Y HA 0.458 5.008 4.550 -0.000 0.000 0.340 151 Y C -1.545 174.387 175.900 0.053 0.000 0.997 151 Y CA -1.538 56.601 58.100 0.064 0.000 1.149 151 Y CB 1.033 39.540 38.460 0.078 0.000 1.171 151 Y HN 0.490 nan 8.280 nan 0.000 0.494 152 P HA 0.189 nan 4.420 nan 0.000 0.277 152 P C -0.096 177.293 177.300 0.149 0.000 1.240 152 P CA -0.307 62.861 63.100 0.113 0.000 0.798 152 P CB 2.056 33.794 31.700 0.063 0.000 0.979 153 S N 0.423 116.177 115.700 0.089 0.000 2.406 153 S HA 0.078 4.547 4.470 -0.000 0.000 0.224 153 S C 1.043 175.709 174.600 0.111 0.000 1.030 153 S CA 0.377 58.611 58.200 0.058 0.000 0.958 153 S CB -0.291 62.916 63.200 0.012 0.000 0.811 153 S HN 0.373 nan 8.310 nan 0.000 0.489 154 L N 1.968 123.214 121.223 0.039 0.000 2.325 154 L HA 0.464 4.804 4.340 -0.000 0.000 0.279 154 L C -0.297 176.462 176.870 -0.184 0.000 1.054 154 L CA -0.923 53.824 54.840 -0.156 0.000 0.804 154 L CB 0.704 42.592 42.059 -0.284 0.000 1.200 154 L HN 0.123 nan 8.230 nan 0.000 0.436 155 L N 3.026 124.013 121.223 -0.393 0.000 2.540 155 L HA 0.036 4.376 4.340 -0.000 0.000 0.276 155 L C -0.059 176.529 176.870 -0.470 0.000 1.212 155 L CA 0.761 55.100 54.840 -0.835 0.000 0.893 155 L CB 0.124 41.726 42.059 -0.761 0.000 1.138 155 L HN 0.509 nan 8.230 nan 0.000 0.491 156 Q N 3.267 122.763 119.800 -0.506 0.000 2.257 156 Q HA 0.580 4.920 4.340 -0.000 0.000 0.262 156 Q C -0.929 174.824 176.000 -0.411 0.000 0.997 156 Q CA -0.557 55.030 55.803 -0.360 0.000 0.873 156 Q CB 1.941 30.531 28.738 -0.247 0.000 1.312 156 Q HN 0.743 nan 8.270 nan 0.000 0.450 157 S N 1.143 116.530 115.700 -0.522 0.000 2.548 157 S HA 0.758 5.228 4.470 -0.000 0.000 0.286 157 S C -1.243 173.012 174.600 -0.574 0.000 1.098 157 S CA -0.663 57.161 58.200 -0.627 0.000 0.930 157 S CB 1.666 64.272 63.200 -0.991 0.000 1.070 157 S HN 0.457 nan 8.310 nan 0.000 0.480 158 L N 2.159 123.239 121.223 -0.239 0.000 2.493 158 L HA 0.547 4.887 4.340 -0.000 0.000 0.265 158 L C -1.490 175.449 176.870 0.114 0.000 0.954 158 L CA -0.329 54.516 54.840 0.008 0.000 0.844 158 L CB 1.520 43.611 42.059 0.053 0.000 1.302 158 L HN 0.529 nan 8.230 nan 0.000 0.405 159 K N 3.995 124.537 120.400 0.236 0.000 2.205 159 K HA 0.862 5.182 4.320 -0.000 0.000 0.279 159 K C -0.852 175.904 176.600 0.260 0.000 1.027 159 K CA -0.338 56.070 56.287 0.201 0.000 0.932 159 K CB 1.614 34.234 32.500 0.200 0.000 1.032 159 K HN 0.758 nan 8.250 nan 0.000 0.466 160 A N 4.052 126.934 122.820 0.103 0.000 2.566 160 A HA 0.511 4.831 4.320 -0.000 0.000 0.297 160 A C -2.875 174.583 177.584 -0.211 0.000 1.059 160 A CA -1.367 50.627 52.037 -0.070 0.000 0.691 160 A CB 1.658 20.624 19.000 -0.057 0.000 1.282 160 A HN 0.407 nan 8.150 nan 0.000 0.401 161 P HA 0.426 nan 4.420 nan 0.000 0.284 161 P C -0.251 176.902 177.300 -0.244 0.000 1.258 161 P CA -0.256 62.691 63.100 -0.255 0.000 0.824 161 P CB 1.256 32.802 31.700 -0.258 0.000 1.038 162 V N 3.497 123.309 119.914 -0.170 0.000 2.585 162 V HA 0.013 4.133 4.120 -0.000 0.000 0.296 162 V C 0.975 176.998 176.094 -0.117 0.000 1.035 162 V CA 0.228 62.445 62.300 -0.139 0.000 1.084 162 V CB -0.246 31.516 31.823 -0.101 0.000 0.953 162 V HN 0.354 nan 8.190 nan 0.000 0.483 163 L N 4.233 125.398 121.223 -0.097 0.000 2.360 163 L HA 0.453 4.793 4.340 -0.000 0.000 0.271 163 L C 0.775 177.618 176.870 -0.045 0.000 1.057 163 L CA -0.384 54.411 54.840 -0.074 0.000 0.803 163 L CB 1.942 43.963 42.059 -0.064 0.000 1.207 163 L HN 0.819 nan 8.230 nan 0.000 0.445 164 S N -0.805 114.874 115.700 -0.035 0.000 2.584 164 S HA -0.024 4.446 4.470 -0.000 0.000 0.270 164 S C 0.619 175.212 174.600 -0.011 0.000 1.346 164 S CA -0.656 57.530 58.200 -0.023 0.000 1.018 164 S CB 1.230 64.419 63.200 -0.019 0.000 0.899 164 S HN 0.664 nan 8.310 nan 0.000 0.542 165 D N 1.465 121.862 120.400 -0.005 0.000 2.149 165 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 165 D C 2.253 178.559 176.300 0.010 0.000 0.990 165 D CA 1.880 55.883 54.000 0.005 0.000 0.839 165 D CB -0.483 40.321 40.800 0.007 0.000 0.948 165 D HN 0.702 nan 8.370 nan 0.000 0.460 166 S N -0.384 115.319 115.700 0.004 0.000 2.356 166 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 166 S C 2.192 176.794 174.600 0.004 0.000 1.032 166 S CA 1.892 60.095 58.200 0.006 0.000 1.005 166 S CB -0.773 62.428 63.200 0.001 0.000 0.867 166 S HN 0.291 nan 8.310 nan 0.000 0.449 167 S N 0.763 116.460 115.700 -0.004 0.000 2.382 167 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 167 S C 2.161 176.758 174.600 -0.004 0.000 1.027 167 S CA 1.093 59.286 58.200 -0.011 0.000 0.991 167 S CB -1.381 61.808 63.200 -0.018 0.000 0.823 167 S HN 0.714 nan 8.310 nan 0.000 0.469 168 c N 1.850 120.458 118.600 0.013 0.000 2.436 168 c HA 0.044 4.614 4.570 -0.000 0.000 0.277 168 c C 2.771 176.911 174.090 0.083 0.000 1.241 168 c CA 1.404 57.762 56.329 0.048 0.000 1.721 168 c CB -1.317 41.215 42.510 0.036 0.000 2.043 168 c HN 0.713 nan 8.230 nan 0.000 0.472 169 K N 0.325 120.761 120.400 0.060 0.000 2.063 169 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 169 K C 2.319 178.950 176.600 0.051 0.000 1.048 169 K CA 1.773 58.103 56.287 0.072 0.000 0.928 169 K CB -0.359 32.171 32.500 0.050 0.000 0.713 169 K HN 0.406 nan 8.250 nan 0.000 0.442 170 S N 0.549 116.258 115.700 0.015 0.000 2.400 170 S HA -0.105 4.365 4.470 -0.000 0.000 0.232 170 S C 1.930 176.492 174.600 -0.064 0.000 1.025 170 S CA 1.310 59.502 58.200 -0.014 0.000 0.993 170 S CB -0.094 63.093 63.200 -0.021 0.000 0.808 170 S HN 0.242 nan 8.310 nan 0.000 0.478 171 S N -0.536 115.102 115.700 -0.103 0.000 2.406 171 S HA 0.049 4.518 4.470 -0.000 0.000 0.228 171 S C -0.063 174.206 174.600 -0.551 0.000 1.020 171 S CA 0.721 58.730 58.200 -0.319 0.000 0.965 171 S CB -0.070 62.919 63.200 -0.351 0.000 0.798 171 S HN 0.564 nan 8.310 nan 0.000 0.488 172 Y N 0.804 121.042 120.300 -0.102 0.000 2.490 172 Y HA 0.373 4.923 4.550 -0.000 0.000 0.346 172 Y C -2.946 172.967 175.900 0.022 0.000 1.023 172 Y CA -2.874 55.178 58.100 -0.081 0.000 1.142 172 Y CB 0.294 38.748 38.460 -0.010 0.000 1.126 172 Y HN 0.014 nan 8.280 nan 0.000 0.647 173 P HA 0.072 nan 4.420 nan 0.000 0.262 173 P C 0.974 178.345 177.300 0.118 0.000 1.182 173 P CA 1.350 64.506 63.100 0.093 0.000 0.761 173 P CB 0.727 32.462 31.700 0.058 0.000 0.795 174 G N 2.759 111.618 108.800 0.098 0.000 2.179 174 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 174 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 174 G C 0.605 175.563 174.900 0.097 0.000 1.010 174 G CA 0.169 45.319 45.100 0.083 0.000 0.736 174 G HN 0.605 nan 8.290 nan 0.000 0.513 175 Q N -1.318 118.572 119.800 0.150 0.000 2.210 175 Q HA 0.278 4.618 4.340 -0.000 0.000 0.252 175 Q C 0.505 176.639 176.000 0.223 0.000 0.811 175 Q CA -0.203 55.704 55.803 0.173 0.000 0.953 175 Q CB 0.984 29.899 28.738 0.295 0.000 1.136 175 Q HN 0.492 nan 8.270 nan 0.000 0.491 176 I N 3.171 123.861 120.570 0.200 0.000 2.291 176 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 176 I C 0.995 177.179 176.117 0.113 0.000 1.050 176 I CA 0.059 61.464 61.300 0.174 0.000 1.245 176 I CB 0.255 38.331 38.000 0.126 0.000 1.405 176 I HN 0.076 nan 8.210 nan 0.000 0.478 177 T N 1.930 116.551 114.554 0.111 0.000 2.698 177 T HA 0.241 4.591 4.350 -0.000 0.000 0.295 177 T C 1.402 176.138 174.700 0.061 0.000 1.007 177 T CA -0.050 62.093 62.100 0.071 0.000 0.980 177 T CB 0.945 69.852 68.868 0.064 0.000 1.036 177 T HN 0.686 nan 8.240 nan 0.000 0.526 178 G N -0.116 108.706 108.800 0.037 0.000 2.848 178 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.208 178 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.208 178 G C 1.010 175.925 174.900 0.025 0.000 1.152 178 G CA -0.265 44.848 45.100 0.022 0.000 0.789 178 G HN 0.712 nan 8.290 nan 0.000 0.531 179 N N 0.283 119.016 118.700 0.055 0.000 2.276 179 N HA 0.232 4.972 4.740 -0.000 0.000 0.212 179 N C 0.045 175.650 175.510 0.159 0.000 1.127 179 N CA 0.257 53.376 53.050 0.115 0.000 0.834 179 N CB 0.464 39.053 38.487 0.169 0.000 1.014 179 N HN 0.316 nan 8.380 nan 0.000 0.491 180 M N 0.749 120.418 119.600 0.116 0.000 2.457 180 M HA 0.516 4.996 4.480 -0.000 0.000 0.300 180 M C -0.786 175.554 176.300 0.067 0.000 1.141 180 M CA -0.808 54.555 55.300 0.105 0.000 0.901 180 M CB 3.022 35.691 32.600 0.117 0.000 1.687 180 M HN -0.093 nan 8.290 nan 0.000 0.449 181 I N -1.682 118.929 120.570 0.068 0.000 2.828 181 I HA 0.734 4.904 4.170 -0.000 0.000 0.302 181 I C -1.240 174.920 176.117 0.072 0.000 1.101 181 I CA -0.694 60.637 61.300 0.051 0.000 1.031 181 I CB 2.117 40.142 38.000 0.040 0.000 1.231 181 I HN 0.607 nan 8.210 nan 0.000 0.427 182 c N 4.066 122.689 118.600 0.037 0.000 2.341 182 c HA 0.734 5.304 4.570 -0.000 0.000 0.338 182 c C 0.171 174.278 174.090 0.029 0.000 1.257 182 c CA -0.360 56.006 56.329 0.061 0.000 1.883 182 c CB 0.936 43.461 42.510 0.025 0.000 2.334 182 c HN 0.567 nan 8.230 nan 0.000 0.524 183 V N 4.037 123.998 119.914 0.078 0.000 2.439 183 V HA 0.321 4.441 4.120 -0.000 0.000 0.277 183 V C -0.887 175.174 176.094 -0.056 0.000 1.008 183 V CA -0.215 62.009 62.300 -0.126 0.000 0.846 183 V CB 0.145 31.711 31.823 -0.429 0.000 1.031 183 V HN 0.721 nan 8.190 nan 0.000 0.441 184 F N 3.847 123.812 119.950 0.026 0.000 2.404 184 F HA 0.466 4.992 4.527 -0.000 0.000 0.354 184 F C 1.281 177.085 175.800 0.007 0.000 1.122 184 F CA -0.639 57.369 58.000 0.014 0.000 1.080 184 F CB 1.447 40.455 39.000 0.015 0.000 1.131 184 F HN 0.281 nan 8.300 nan 0.000 0.471 185 L N 2.501 123.801 121.223 0.129 0.000 2.275 185 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 185 L C 2.332 179.245 176.870 0.070 0.000 1.119 185 L CA 0.789 55.667 54.840 0.063 0.000 0.790 185 L CB -0.363 41.709 42.059 0.022 0.000 0.919 185 L HN 0.667 nan 8.230 nan 0.000 0.443 186 E N 1.200 121.464 120.200 0.106 0.000 2.418 186 E HA 0.007 4.357 4.350 -0.000 0.000 0.197 186 E C 0.813 177.446 176.600 0.056 0.000 1.026 186 E CA 0.799 57.239 56.400 0.067 0.000 0.862 186 E CB -0.024 29.712 29.700 0.061 0.000 0.799 186 E HN 0.307 nan 8.360 nan 0.000 0.518 187 G N 1.793 110.647 108.800 0.089 0.000 3.391 187 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.683 187 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.683 187 G C -0.733 174.181 174.900 0.024 0.000 1.071 187 G CA -0.264 44.874 45.100 0.064 0.000 0.904 187 G HN 0.171 nan 8.290 nan 0.000 0.452 188 K N 0.445 120.832 120.400 -0.022 0.000 7.036 188 K HA -0.029 4.291 4.320 -0.000 0.000 0.759 188 K C -0.574 176.132 176.600 0.178 0.000 2.417 188 K CA 1.483 57.774 56.287 0.005 0.000 1.750 188 K CB -0.227 32.121 32.500 -0.253 0.000 1.984 188 K HN 1.103 nan 8.250 nan 0.000 0.300 189 D N 0.163 120.648 120.400 0.143 0.000 2.694 189 D HA 0.245 4.885 4.640 -0.000 0.000 0.260 189 D C -0.812 175.567 176.300 0.131 0.000 1.250 189 D CA 0.206 54.307 54.000 0.169 0.000 0.763 189 D CB 1.324 42.209 40.800 0.142 0.000 1.311 189 D HN 0.326 nan 8.370 nan 0.000 0.420 190 S N 0.204 116.000 115.700 0.160 0.000 2.634 190 S HA 0.787 5.257 4.470 -0.000 0.000 0.261 190 S C 0.214 174.867 174.600 0.088 0.000 1.271 190 S CA 0.080 58.356 58.200 0.126 0.000 0.985 190 S CB 1.077 64.385 63.200 0.179 0.000 0.968 190 S HN 0.880 nan 8.310 nan 0.000 0.568 191 S N -0.374 115.380 115.700 0.091 0.000 2.672 191 S HA 0.455 4.925 4.470 -0.000 0.000 0.271 191 S C -1.521 173.167 174.600 0.148 0.000 1.171 191 S CA -1.034 57.223 58.200 0.095 0.000 0.817 191 S CB 0.405 63.637 63.200 0.054 0.000 1.150 191 S HN 0.628 nan 8.310 nan 0.000 0.478 192 Q N 0.371 120.278 119.800 0.178 0.000 2.283 192 Q HA 0.467 4.807 4.340 -0.000 0.000 0.301 192 Q C 1.400 177.619 176.000 0.365 0.000 1.063 192 Q CA 2.258 58.215 55.803 0.256 0.000 0.952 192 Q CB 0.078 28.981 28.738 0.275 0.000 1.166 192 Q HN 1.748 nan 8.270 nan 0.000 0.381 193 G N 2.582 111.587 108.800 0.341 0.000 2.213 193 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.236 193 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.236 193 G C 0.464 175.603 174.900 0.398 0.000 0.991 193 G CA 0.171 45.516 45.100 0.408 0.000 0.629 193 G HN 0.634 nan 8.290 nan 0.000 0.517 194 D N 0.738 121.307 120.400 0.280 0.000 2.366 194 D HA 0.217 4.857 4.640 -0.000 0.000 0.205 194 D C 1.357 177.767 176.300 0.183 0.000 1.022 194 D CA 0.587 54.721 54.000 0.222 0.000 0.868 194 D CB 0.194 41.093 40.800 0.164 0.000 0.953 194 D HN 0.316 nan 8.370 nan 0.000 0.514 195 S N -0.518 115.293 115.700 0.185 0.000 2.573 195 S HA 0.257 4.727 4.470 -0.000 0.000 0.297 195 S C 1.526 176.160 174.600 0.057 0.000 1.280 195 S CA 1.050 59.348 58.200 0.163 0.000 1.061 195 S CB 0.737 64.097 63.200 0.267 0.000 0.812 195 S HN 0.499 nan 8.310 nan 0.000 0.500 196 G N 2.317 111.143 108.800 0.043 0.000 2.241 196 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.244 196 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.244 196 G C 0.438 175.380 174.900 0.070 0.000 0.998 196 G CA 0.018 45.121 45.100 0.006 0.000 0.621 196 G HN 1.136 nan 8.290 nan 0.000 0.519 197 G N 0.893 109.760 108.800 0.111 0.000 2.634 197 G HA2 0.581 4.541 3.960 -0.000 0.000 0.255 197 G HA3 0.581 4.541 3.960 -0.000 0.000 0.255 197 G C -1.979 173.008 174.900 0.145 0.000 1.205 197 G CA -0.224 44.955 45.100 0.131 0.000 0.884 197 G HN 0.351 nan 8.290 nan 0.000 0.549 198 P HA 0.328 nan 4.420 nan 0.000 0.282 198 P C -0.773 176.579 177.300 0.087 0.000 1.249 198 P CA -0.439 62.745 63.100 0.140 0.000 0.806 198 P CB 1.866 33.734 31.700 0.280 0.000 0.984 199 V N 3.715 123.634 119.914 0.009 0.000 2.376 199 V HA 0.255 4.375 4.120 -0.000 0.000 0.287 199 V C 0.177 176.222 176.094 -0.082 0.000 1.015 199 V CA -0.640 61.604 62.300 -0.093 0.000 0.834 199 V CB 1.751 33.412 31.823 -0.271 0.000 1.001 199 V HN 0.268 nan 8.190 nan 0.000 0.428 200 V N 4.444 124.322 119.914 -0.060 0.000 2.448 200 V HA 0.682 4.802 4.120 -0.000 0.000 0.295 200 V C 0.068 176.123 176.094 -0.065 0.000 1.025 200 V CA -0.305 61.939 62.300 -0.093 0.000 0.859 200 V CB 2.232 33.969 31.823 -0.143 0.000 0.988 200 V HN 0.965 nan 8.190 nan 0.000 0.431 201 S N 2.758 118.414 115.700 -0.073 0.000 2.561 201 S HA 0.493 4.963 4.470 -0.000 0.000 0.303 201 S C -0.137 174.435 174.600 -0.047 0.000 1.110 201 S CA -0.740 57.427 58.200 -0.055 0.000 1.034 201 S CB 0.652 63.814 63.200 -0.063 0.000 1.010 201 S HN 0.879 nan 8.310 nan 0.000 0.482 202 N N 2.081 120.762 118.700 -0.031 0.000 2.705 202 N HA -0.190 4.550 4.740 -0.000 0.000 0.255 202 N C 0.883 176.372 175.510 -0.034 0.000 1.008 202 N CA 0.452 53.486 53.050 -0.026 0.000 0.742 202 N CB -1.423 37.049 38.487 -0.025 0.000 0.906 202 N HN 1.625 nan 8.380 nan 0.000 0.541 203 G N -1.137 107.638 108.800 -0.042 0.000 2.166 203 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.260 203 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.260 203 G C 0.019 174.860 174.900 -0.099 0.000 0.986 203 G CA 1.133 46.195 45.100 -0.063 0.000 0.683 203 G HN 0.578 nan 8.290 nan 0.000 0.527 210 Q N 2.234 122.006 119.800 -0.047 0.000 2.391 210 Q HA 0.501 4.841 4.340 -0.000 0.000 0.211 210 Q C 0.610 176.611 176.000 0.002 0.000 0.908 210 Q CA 0.878 56.667 55.803 -0.022 0.000 0.920 210 Q CB 1.624 30.332 28.738 -0.050 0.000 1.056 210 Q HN 0.751 nan 8.270 nan 0.000 0.523 211 G N 0.156 108.948 108.800 -0.013 0.000 2.619 211 G HA2 0.674 4.634 3.960 -0.000 0.000 0.296 211 G HA3 0.674 4.634 3.960 -0.000 0.000 0.296 211 G C -1.287 173.673 174.900 0.101 0.000 1.334 211 G CA -0.554 44.570 45.100 0.039 0.000 0.934 211 G HN 0.016 nan 8.290 nan 0.000 0.476 212 I N 0.967 121.652 120.570 0.192 0.000 2.436 212 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 212 I C 0.075 176.375 176.117 0.304 0.000 1.010 212 I CA -1.039 60.377 61.300 0.193 0.000 1.098 212 I CB 2.277 40.340 38.000 0.105 0.000 1.266 212 I HN 0.135 nan 8.210 nan 0.000 0.434 213 V N 5.155 125.258 119.914 0.315 0.000 2.557 213 V HA -0.029 4.091 4.120 -0.000 0.000 0.301 213 V C 0.804 176.946 176.094 0.081 0.000 1.026 213 V CA 0.780 63.181 62.300 0.168 0.000 1.137 213 V CB 0.811 32.742 31.823 0.180 0.000 0.917 213 V HN 0.984 nan 8.190 nan 0.000 0.484 214 S N 4.581 120.239 115.700 -0.070 0.000 3.526 214 S HA 0.373 4.843 4.470 -0.000 0.000 0.222 214 S C -0.161 174.551 174.600 0.187 0.000 1.001 214 S CA 0.051 58.360 58.200 0.181 0.000 0.831 214 S CB 0.587 63.897 63.200 0.183 0.000 0.941 214 S HN 0.894 nan 8.310 nan 0.000 0.585 215 W N 0.081 121.262 121.300 -0.200 0.000 2.959 215 W HA 0.645 5.305 4.660 -0.000 0.000 0.358 215 W C -0.579 175.824 176.519 -0.194 0.000 1.228 215 W CA -0.510 56.730 57.345 -0.175 0.000 1.183 215 W CB 0.354 29.711 29.460 -0.172 0.000 1.467 215 W HN 0.604 nan 8.180 nan 0.000 0.578 216 G N -0.131 108.792 108.800 0.204 0.000 2.466 216 G HA2 0.490 4.450 3.960 -0.000 0.000 0.291 216 G HA3 0.490 4.450 3.960 -0.000 0.000 0.291 216 G C -2.472 172.750 174.900 0.536 0.000 1.460 216 G CA -0.830 44.331 45.100 0.101 0.000 0.791 216 G HN 0.413 nan 8.290 nan 0.000 0.505 220 S N -0.040 115.729 115.700 0.115 0.000 2.359 220 S HA 0.679 5.149 4.470 -0.000 0.000 0.148 220 S C -0.745 173.905 174.600 0.083 0.000 1.610 220 S CA -0.444 57.814 58.200 0.098 0.000 1.274 220 S CB 0.899 64.144 63.200 0.076 0.000 1.380 220 S HN 0.795 nan 8.310 nan 0.000 0.380 221 Q N 0.653 120.502 119.800 0.081 0.000 2.852 221 Q HA 0.216 4.556 4.340 -0.000 0.000 0.250 221 Q C -1.405 174.624 176.000 0.047 0.000 0.988 221 Q CA -0.419 55.424 55.803 0.067 0.000 0.905 221 Q CB 0.994 29.785 28.738 0.088 0.000 1.896 221 Q HN 0.673 nan 8.270 nan 0.000 0.464 222 K N 1.923 122.343 120.400 0.033 0.000 2.511 222 K HA -0.007 4.313 4.320 -0.000 0.000 0.280 222 K C 0.280 176.871 176.600 -0.015 0.000 1.008 222 K CA 0.564 56.861 56.287 0.017 0.000 1.050 222 K CB 0.189 32.697 32.500 0.013 0.000 0.889 222 K HN 0.594 nan 8.250 nan 0.000 0.484 223 N N 2.293 120.973 118.700 -0.032 0.000 2.708 223 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 223 N C -1.233 174.150 175.510 -0.212 0.000 1.123 223 N CA 1.076 54.069 53.050 -0.096 0.000 0.739 223 N CB -0.305 38.124 38.487 -0.096 0.000 1.113 223 N HN 0.574 nan 8.380 nan 0.000 0.561 224 K N -0.073 120.238 120.400 -0.148 0.000 2.954 224 K HA 0.296 4.616 4.320 -0.000 0.000 0.171 224 K C -2.450 174.168 176.600 0.031 0.000 1.079 224 K CA -1.121 55.030 56.287 -0.226 0.000 0.908 224 K CB 1.880 34.315 32.500 -0.109 0.000 1.142 224 K HN 0.117 nan 8.250 nan 0.000 0.613 225 P HA 0.007 nan 4.420 nan 0.000 0.273 225 P C 0.550 177.909 177.300 0.099 0.000 1.250 225 P CA -0.097 63.068 63.100 0.107 0.000 0.793 225 P CB 0.670 32.416 31.700 0.077 0.000 1.011 226 G N -0.229 108.610 108.800 0.065 0.000 2.491 226 G HA2 0.358 4.318 3.960 -0.000 0.000 0.238 226 G HA3 0.358 4.318 3.960 -0.000 0.000 0.238 226 G C -0.542 174.140 174.900 -0.363 0.000 1.277 226 G CA -0.297 44.694 45.100 -0.181 0.000 0.851 226 G HN 0.331 nan 8.290 nan 0.000 0.573 227 V N 2.336 121.721 119.914 -0.881 0.000 2.459 227 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 227 V C -0.910 174.658 176.094 -0.876 0.000 1.029 227 V CA -0.595 61.152 62.300 -0.922 0.000 0.874 227 V CB 0.879 31.625 31.823 -1.795 0.000 0.985 227 V HN 0.628 nan 8.190 nan 0.000 0.438 228 Y N 0.862 121.027 120.300 -0.225 0.000 2.499 228 Y HA 0.480 5.030 4.550 -0.000 0.000 0.347 228 Y C 0.824 176.720 175.900 -0.007 0.000 0.987 228 Y CA -0.897 57.157 58.100 -0.076 0.000 1.044 228 Y CB 1.811 40.240 38.460 -0.052 0.000 1.245 228 Y HN 0.543 nan 8.280 nan 0.000 0.461 229 T N 2.737 117.396 114.554 0.174 0.000 2.902 229 T HA 0.024 4.374 4.350 -0.000 0.000 0.301 229 T C 0.085 174.891 174.700 0.177 0.000 1.012 229 T CA -0.366 61.822 62.100 0.147 0.000 1.151 229 T CB 0.175 69.074 68.868 0.052 0.000 0.946 229 T HN 0.377 nan 8.240 nan 0.000 0.542 230 K N 3.739 124.269 120.400 0.216 0.000 2.183 230 K HA 0.206 4.526 4.320 -0.000 0.000 0.272 230 K C 0.829 177.603 176.600 0.289 0.000 1.113 230 K CA -0.284 56.117 56.287 0.190 0.000 0.949 230 K CB 0.016 32.594 32.500 0.129 0.000 1.365 230 K HN 0.384 nan 8.250 nan 0.000 0.420 231 V N 3.424 123.476 119.914 0.230 0.000 2.759 231 V HA -0.247 3.873 4.120 -0.000 0.000 0.256 231 V C 2.160 178.410 176.094 0.259 0.000 1.080 231 V CA 1.560 64.041 62.300 0.301 0.000 1.101 231 V CB -0.658 31.260 31.823 0.159 0.000 0.698 231 V HN 0.984 nan 8.190 nan 0.000 0.477 232 C N -0.040 119.336 119.300 0.127 0.000 2.430 232 C HA -0.033 4.427 4.460 -0.000 0.000 0.288 232 C C 2.042 177.028 174.990 -0.006 0.000 1.448 232 C CA 0.475 59.526 59.018 0.054 0.000 1.784 232 C CB -1.669 26.084 27.740 0.020 0.000 1.776 232 C HN 0.561 nan 8.230 nan 0.000 0.547 233 N N -0.499 118.144 118.700 -0.095 0.000 2.412 233 N HA 0.113 4.853 4.740 -0.000 0.000 0.184 233 N C 0.494 175.680 175.510 -0.539 0.000 1.101 233 N CA 0.730 53.550 53.050 -0.382 0.000 0.881 233 N CB -0.227 37.857 38.487 -0.671 0.000 0.969 233 N HN 0.738 nan 8.380 nan 0.000 0.459 234 Y N -1.283 119.080 120.300 0.105 0.000 2.527 234 Y HA 0.268 4.818 4.550 -0.000 0.000 0.247 234 Y C 1.698 177.728 175.900 0.216 0.000 1.138 234 Y CA -0.261 57.961 58.100 0.203 0.000 1.228 234 Y CB 0.279 38.869 38.460 0.217 0.000 1.252 234 Y HN -0.201 nan 8.280 nan 0.000 0.531 235 V N 0.325 120.363 119.914 0.207 0.000 2.407 235 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 235 V C 1.638 177.796 176.094 0.106 0.000 1.055 235 V CA 2.351 64.730 62.300 0.131 0.000 1.049 235 V CB -0.474 31.389 31.823 0.066 0.000 0.662 235 V HN 0.546 nan 8.190 nan 0.000 0.455 236 N N -1.444 117.327 118.700 0.118 0.000 2.216 236 N HA -0.197 4.543 4.740 -0.000 0.000 0.183 236 N C 1.711 177.298 175.510 0.128 0.000 1.017 236 N CA 1.284 54.388 53.050 0.090 0.000 0.861 236 N CB -0.196 38.340 38.487 0.082 0.000 0.986 236 N HN 0.649 nan 8.380 nan 0.000 0.428 237 W N 2.225 123.560 121.300 0.058 0.000 2.388 237 W HA 0.039 4.699 4.660 -0.000 0.000 0.294 237 W C 1.599 178.112 176.519 -0.009 0.000 1.212 237 W CA 0.825 58.202 57.345 0.053 0.000 1.271 237 W CB -0.202 29.370 29.460 0.187 0.000 1.126 237 W HN -0.053 nan 8.180 nan 0.000 0.535 238 I N 0.422 121.000 120.570 0.013 0.000 2.162 238 I HA -0.341 3.829 4.170 -0.000 0.000 0.238 238 I C 2.649 178.537 176.117 -0.382 0.000 1.076 238 I CA 1.677 62.822 61.300 -0.257 0.000 1.353 238 I CB -0.899 37.093 38.000 -0.014 0.000 1.063 238 I HN -0.022 nan 8.210 nan 0.000 0.408 239 Q N 0.409 120.084 119.800 -0.208 0.000 2.152 239 Q HA -0.313 4.027 4.340 -0.000 0.000 0.206 239 Q C 2.158 177.996 176.000 -0.270 0.000 0.985 239 Q CA 1.738 57.412 55.803 -0.214 0.000 0.863 239 Q CB -0.310 28.361 28.738 -0.111 0.000 0.904 239 Q HN 0.631 nan 8.270 nan 0.000 0.422 240 Q N -0.664 118.978 119.800 -0.262 0.000 2.269 240 Q HA -0.030 4.310 4.340 -0.000 0.000 0.201 240 Q C 1.895 177.682 176.000 -0.355 0.000 0.946 240 Q CA 1.128 56.787 55.803 -0.240 0.000 0.877 240 Q CB 0.265 28.918 28.738 -0.142 0.000 0.963 240 Q HN 0.246 nan 8.270 nan 0.000 0.472 241 T N 0.947 115.144 114.554 -0.595 0.000 2.904 241 T HA 0.003 4.353 4.350 -0.000 0.000 0.267 241 T C 1.769 176.078 174.700 -0.652 0.000 1.059 241 T CA 0.626 62.313 62.100 -0.688 0.000 1.137 241 T CB -0.008 68.155 68.868 -1.176 0.000 0.879 241 T HN 0.188 nan 8.240 nan 0.000 0.467 242 I N 1.202 121.265 120.570 -0.845 0.000 2.202 242 I HA -0.097 4.073 4.170 -0.000 0.000 0.242 242 I C 2.297 178.200 176.117 -0.357 0.000 1.091 242 I CA 0.929 61.638 61.300 -0.984 0.000 1.368 242 I CB -0.277 37.090 38.000 -1.055 0.000 1.058 242 I HN 0.123 nan 8.210 nan 0.000 0.410 243 A N 0.059 122.717 122.820 -0.270 0.000 2.346 243 A HA 0.493 4.813 4.320 -0.000 0.000 0.242 243 A C 1.453 178.984 177.584 -0.088 0.000 1.323 243 A CA 0.859 52.819 52.037 -0.127 0.000 0.940 243 A CB -0.513 18.418 19.000 -0.115 0.000 0.943 243 A HN 0.441 nan 8.150 nan 0.000 0.501 244 A N -0.963 121.802 122.820 -0.091 0.000 2.425 244 A HA 0.319 4.639 4.320 -0.000 0.000 0.201 244 A C 0.533 178.129 177.584 0.021 0.000 1.431 244 A CA -0.178 51.834 52.037 -0.041 0.000 1.066 244 A CB 0.462 19.421 19.000 -0.068 0.000 1.318 244 A HN 0.439 nan 8.150 nan 0.000 0.534 245 N N 0.000 118.752 118.700 0.086 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.175 53.050 0.207 0.000 0.885 245 N CB 0.000 38.660 38.487 0.289 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667