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 1tsw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRAL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.370 176.300 0.117 0.000 1.140 1 M CA 0.000 55.355 55.300 0.091 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 L N 2.292 123.600 121.223 0.142 0.000 2.083 2 L HA -0.095 4.246 4.340 0.001 0.000 0.209 2 L C 1.946 179.008 176.870 0.321 0.000 1.083 2 L CA 2.537 57.502 54.840 0.208 0.000 0.752 2 L CB -0.450 41.724 42.059 0.191 0.000 0.899 2 L HN 0.821 nan 8.230 nan 0.000 0.433 3 E N -1.767 118.595 120.200 0.270 0.000 2.476 3 E HA -0.182 4.168 4.350 0.001 0.000 0.191 3 E C 1.701 178.498 176.600 0.328 0.000 1.064 3 E CA 0.108 56.722 56.400 0.356 0.000 0.866 3 E CB -0.137 29.695 29.700 0.220 0.000 0.952 3 E HN 0.457 nan 8.360 nan 0.000 0.492 4 Q N 1.796 121.721 119.800 0.208 0.000 2.112 4 Q HA -0.101 4.240 4.340 0.001 0.000 0.206 4 Q C -0.746 175.325 176.000 0.118 0.000 0.987 4 Q CA 1.983 57.867 55.803 0.135 0.000 0.858 4 Q CB -1.040 27.744 28.738 0.075 0.000 0.905 4 Q HN 0.299 nan 8.270 nan 0.000 0.420 5 P HA -0.188 nan 4.420 nan 0.000 0.216 5 P C 0.636 178.024 177.300 0.147 0.000 1.150 5 P CA 1.270 64.374 63.100 0.008 0.000 0.843 5 P CB -0.259 31.250 31.700 -0.319 0.000 0.787 6 Y N 0.297 120.726 120.300 0.216 0.000 2.133 6 Y HA -0.163 4.388 4.550 0.001 0.000 0.287 6 Y C 2.048 178.003 175.900 0.092 0.000 1.134 6 Y CA 1.496 59.718 58.100 0.205 0.000 1.133 6 Y CB -1.102 37.504 38.460 0.243 0.000 0.987 6 Y HN -0.226 nan 8.280 nan 0.000 0.502 7 L N 0.024 121.269 121.223 0.037 0.000 2.079 7 L HA -0.243 4.098 4.340 0.001 0.000 0.210 7 L C 1.979 178.777 176.870 -0.120 0.000 1.081 7 L CA 1.529 56.333 54.840 -0.059 0.000 0.752 7 L CB -0.629 41.476 42.059 0.076 0.000 0.896 7 L HN 0.232 nan 8.230 nan 0.000 0.433 8 D N -0.065 120.295 120.400 -0.066 0.000 2.178 8 D HA -0.149 4.491 4.640 0.001 0.000 0.202 8 D C 2.262 178.477 176.300 -0.143 0.000 0.974 8 D CA 0.856 54.817 54.000 -0.065 0.000 0.841 8 D CB 0.030 40.825 40.800 -0.009 0.000 0.953 8 D HN 0.273 nan 8.370 nan 0.000 0.478 9 L N 0.563 121.650 121.223 -0.226 0.000 2.027 9 L HA -0.145 4.196 4.340 0.001 0.000 0.206 9 L C 2.277 178.910 176.870 -0.395 0.000 1.074 9 L CA 1.223 55.822 54.840 -0.402 0.000 0.745 9 L CB -0.235 41.554 42.059 -0.450 0.000 0.898 9 L HN -0.036 nan 8.230 nan 0.000 0.433 10 A N 0.044 122.616 122.820 -0.414 0.000 1.883 10 A HA -0.268 4.052 4.320 0.001 0.000 0.217 10 A C 2.248 179.728 177.584 -0.173 0.000 1.186 10 A CA 1.972 53.832 52.037 -0.294 0.000 0.624 10 A CB -0.437 18.392 19.000 -0.286 0.000 0.822 10 A HN 0.396 nan 8.150 nan 0.000 0.444 11 K N -0.545 119.766 120.400 -0.148 0.000 2.009 11 K HA -0.193 4.128 4.320 0.001 0.000 0.210 11 K C 2.272 178.808 176.600 -0.106 0.000 1.049 11 K CA 1.829 58.059 56.287 -0.095 0.000 0.929 11 K CB -0.202 32.256 32.500 -0.071 0.000 0.714 11 K HN 0.478 nan 8.250 nan 0.000 0.440 12 K N 0.920 121.237 120.400 -0.139 0.000 2.063 12 K HA -0.148 4.173 4.320 0.001 0.000 0.208 12 K C 1.875 178.378 176.600 -0.163 0.000 1.048 12 K CA 1.267 57.468 56.287 -0.144 0.000 0.928 12 K CB 0.044 32.438 32.500 -0.176 0.000 0.713 12 K HN -0.060 nan 8.250 nan 0.000 0.442 13 V N 1.370 121.167 119.914 -0.196 0.000 2.515 13 V HA -0.212 3.909 4.120 0.001 0.000 0.250 13 V C 2.153 178.182 176.094 -0.108 0.000 1.058 13 V CA 1.380 63.576 62.300 -0.173 0.000 1.064 13 V CB -0.315 31.402 31.823 -0.177 0.000 0.675 13 V HN 0.327 nan 8.190 nan 0.000 0.461 14 L N -0.393 120.784 121.223 -0.076 0.000 2.131 14 L HA -0.082 4.258 4.340 0.001 0.000 0.206 14 L C 2.228 179.038 176.870 -0.100 0.000 1.087 14 L CA 1.275 56.093 54.840 -0.038 0.000 0.767 14 L CB -0.448 41.607 42.059 -0.007 0.000 0.917 14 L HN 0.354 nan 8.230 nan 0.000 0.441 15 D N -0.301 120.042 120.400 -0.096 0.000 2.201 15 D HA -0.096 4.544 4.640 0.001 0.000 0.209 15 D C 1.642 177.881 176.300 -0.103 0.000 0.961 15 D CA 1.038 54.985 54.000 -0.089 0.000 0.861 15 D CB 0.167 40.929 40.800 -0.063 0.000 0.997 15 D HN 0.381 nan 8.370 nan 0.000 0.486 16 E N 0.381 120.513 120.200 -0.112 0.000 2.489 16 E HA 0.212 4.562 4.350 0.001 0.000 0.204 16 E C 0.985 177.490 176.600 -0.158 0.000 1.006 16 E CA -0.250 56.093 56.400 -0.095 0.000 0.936 16 E CB 0.910 30.574 29.700 -0.059 0.000 1.002 16 E HN 0.003 nan 8.360 nan 0.000 0.488 17 G N 1.650 110.306 108.800 -0.241 0.000 2.380 17 G HA2 0.082 4.043 3.960 0.001 0.000 0.242 17 G HA3 0.082 4.043 3.960 0.001 0.000 0.242 17 G C -0.622 174.066 174.900 -0.354 0.000 1.298 17 G CA -0.173 44.707 45.100 -0.366 0.000 0.878 17 G HN 0.210 nan 8.290 nan 0.000 0.542 18 H N 0.510 119.552 119.070 -0.048 0.000 2.458 18 H HA 0.488 5.044 4.556 0.001 0.000 0.330 18 H C -0.442 174.941 175.328 0.092 0.000 1.111 18 H CA -1.407 54.637 56.048 -0.007 0.000 1.245 18 H CB 1.162 30.933 29.762 0.015 0.000 1.456 18 H HN 0.391 nan 8.280 nan 0.000 0.488 19 F N 2.562 122.600 119.950 0.147 0.000 2.608 19 F HA 0.159 4.687 4.527 0.001 0.000 0.380 19 F C 0.293 176.182 175.800 0.148 0.000 1.083 19 F CA 0.408 58.546 58.000 0.231 0.000 1.266 19 F CB 0.302 39.426 39.000 0.206 0.000 1.076 19 F HN 0.620 nan 8.300 nan 0.000 0.574 20 K N 8.076 128.229 120.400 -0.411 0.000 2.565 20 K HA 0.440 4.760 4.320 0.001 0.000 0.249 20 K C -3.004 173.343 176.600 -0.420 0.000 0.958 20 K CA -2.051 54.105 56.287 -0.218 0.000 0.806 20 K CB 1.938 34.381 32.500 -0.095 0.000 1.194 20 K HN 0.250 nan 8.250 nan 0.000 0.434 21 P HA 0.059 nan 4.420 nan 0.000 0.271 21 P C -1.177 176.024 177.300 -0.165 0.000 1.216 21 P CA -0.046 62.965 63.100 -0.148 0.000 0.771 21 P CB 0.744 32.439 31.700 -0.007 0.000 0.864 22 D N 2.354 122.654 120.400 -0.168 0.000 2.689 22 D HA 0.214 4.854 4.640 0.001 0.000 0.255 22 D C 0.768 177.049 176.300 -0.032 0.000 1.113 22 D CA -0.545 53.384 54.000 -0.120 0.000 1.115 22 D CB 0.841 41.538 40.800 -0.172 0.000 1.334 22 D HN -0.012 nan 8.370 nan 0.000 0.621 23 R N -0.753 119.759 120.500 0.021 0.000 2.303 23 R HA 0.003 4.344 4.340 0.001 0.000 0.225 23 R C 0.549 176.918 176.300 0.115 0.000 1.114 23 R CA 0.843 56.987 56.100 0.074 0.000 1.007 23 R CB -0.954 29.406 30.300 0.099 0.000 0.861 23 R HN 0.706 nan 8.270 nan 0.000 0.471 24 T N -3.630 110.993 114.554 0.116 0.000 2.916 24 T HA 0.261 4.611 4.350 0.001 0.000 0.292 24 T C 0.139 174.909 174.700 0.116 0.000 1.055 24 T CA -0.715 61.489 62.100 0.173 0.000 1.009 24 T CB 2.021 70.981 68.868 0.152 0.000 1.118 24 T HN 0.095 nan 8.240 nan 0.000 0.497 25 H N 2.133 121.267 119.070 0.106 0.000 2.989 25 H HA 0.252 4.808 4.556 0.001 0.000 0.284 25 H C 0.114 175.490 175.328 0.080 0.000 1.440 25 H CA 0.241 56.335 56.048 0.076 0.000 1.209 25 H CB -0.533 29.252 29.762 0.038 0.000 1.453 25 H HN 0.785 nan 8.280 nan 0.000 0.550 26 T N -1.873 112.747 114.554 0.110 0.000 3.038 26 T HA 0.362 4.712 4.350 0.001 0.000 0.344 26 T C 0.782 175.536 174.700 0.090 0.000 1.054 26 T CA -0.866 61.296 62.100 0.103 0.000 1.092 26 T CB 1.268 70.177 68.868 0.069 0.000 1.031 26 T HN 0.304 nan 8.240 nan 0.000 0.482 27 G N 2.544 111.357 108.800 0.022 0.000 2.825 27 G HA2 0.442 4.403 3.960 0.001 0.000 0.241 27 G HA3 0.442 4.403 3.960 0.001 0.000 0.241 27 G C 0.128 174.778 174.900 -0.417 0.000 1.239 27 G CA 0.252 45.200 45.100 -0.253 0.000 0.859 27 G HN 1.296 nan 8.290 nan 0.000 0.598 28 T N -2.709 111.397 114.554 -0.745 0.000 2.883 28 T HA 0.544 4.894 4.350 0.001 0.000 0.301 28 T C -1.481 172.941 174.700 -0.463 0.000 1.158 28 T CA -0.894 60.842 62.100 -0.607 0.000 1.007 28 T CB 1.778 70.278 68.868 -0.614 0.000 1.186 28 T HN 0.350 nan 8.240 nan 0.000 0.499 29 Y N 0.740 120.865 120.300 -0.291 0.000 2.331 29 Y HA 0.776 5.326 4.550 0.001 0.000 0.338 29 Y C 0.574 176.338 175.900 -0.226 0.000 0.992 29 Y CA -1.276 56.696 58.100 -0.213 0.000 1.121 29 Y CB 1.811 40.197 38.460 -0.124 0.000 1.184 29 Y HN 0.910 nan 8.280 nan 0.000 0.469 30 S N 4.353 119.979 115.700 -0.123 0.000 2.599 30 S HA 0.903 5.373 4.470 0.001 0.000 0.287 30 S C -0.976 173.386 174.600 -0.397 0.000 1.105 30 S CA -0.608 57.493 58.200 -0.165 0.000 0.899 30 S CB 0.876 64.040 63.200 -0.061 0.000 1.100 30 S HN 0.571 nan 8.310 nan 0.000 0.482 31 I N -0.132 120.337 120.570 -0.168 0.000 2.969 31 I HA 0.790 4.961 4.170 0.001 0.000 0.307 31 I C -1.783 174.438 176.117 0.174 0.000 1.149 31 I CA -1.042 60.212 61.300 -0.076 0.000 1.008 31 I CB 2.063 39.986 38.000 -0.128 0.000 1.232 31 I HN 0.578 nan 8.210 nan 0.000 0.435 32 F N 3.290 123.292 119.950 0.087 0.000 2.507 32 F HA 0.784 5.311 4.527 0.001 0.000 0.328 32 F C 0.253 176.121 175.800 0.113 0.000 1.136 32 F CA -0.174 57.890 58.000 0.105 0.000 0.930 32 F CB 1.533 40.605 39.000 0.120 0.000 1.166 32 F HN 0.988 nan 8.300 nan 0.000 0.436 33 G N 5.369 113.883 108.800 -0.476 0.000 3.292 33 G HA2 0.013 3.973 3.960 0.001 0.000 0.636 33 G HA3 0.013 3.973 3.960 0.001 0.000 0.636 33 G C -1.535 173.361 174.900 -0.007 0.000 1.069 33 G CA -0.308 44.590 45.100 -0.337 0.000 0.890 33 G HN 1.167 nan 8.290 nan 0.000 0.427 34 H N 1.377 120.412 119.070 -0.058 0.000 3.079 34 H HA 0.691 5.247 4.556 0.001 0.000 0.356 34 H C -1.152 174.227 175.328 0.084 0.000 1.221 34 H CA -0.464 55.597 56.048 0.021 0.000 1.185 34 H CB 2.490 32.263 29.762 0.019 0.000 1.882 34 H HN 0.723 nan 8.280 nan 0.000 0.543 35 Q N 4.529 124.057 119.800 -0.454 0.000 2.309 35 Q HA 0.481 4.822 4.340 0.001 0.000 0.273 35 Q C -1.591 174.188 176.000 -0.369 0.000 1.040 35 Q CA -0.829 54.806 55.803 -0.280 0.000 0.834 35 Q CB 2.378 30.981 28.738 -0.226 0.000 1.345 35 Q HN 0.669 nan 8.270 nan 0.000 0.414 36 M N 1.571 121.048 119.600 -0.204 0.000 2.484 36 M HA 0.694 5.174 4.480 0.001 0.000 0.289 36 M C -1.495 174.609 176.300 -0.326 0.000 1.206 36 M CA -1.033 54.121 55.300 -0.244 0.000 0.892 36 M CB 2.698 35.226 32.600 -0.121 0.000 1.712 36 M HN 0.612 nan 8.290 nan 0.000 0.462 37 R N 1.184 121.429 120.500 -0.424 0.000 2.686 37 R HA 0.846 5.186 4.340 0.001 0.000 0.286 37 R C -2.094 173.924 176.300 -0.471 0.000 0.969 37 R CA -0.604 55.286 56.100 -0.350 0.000 0.898 37 R CB 1.683 31.863 30.300 -0.200 0.000 1.183 37 R HN 0.652 nan 8.270 nan 0.000 0.456 38 F N 0.649 120.617 119.950 0.031 0.000 2.493 38 F HA 0.228 4.756 4.527 0.001 0.000 0.329 38 F C -0.123 175.731 175.800 0.089 0.000 1.126 38 F CA -0.935 57.120 58.000 0.092 0.000 0.937 38 F CB 2.034 41.135 39.000 0.168 0.000 1.146 38 F HN 0.534 nan 8.300 nan 0.000 0.442 39 D N 4.066 124.600 120.400 0.223 0.000 2.393 39 D HA 0.188 4.828 4.640 0.001 0.000 0.232 39 D C 0.922 177.329 176.300 0.179 0.000 1.192 39 D CA 0.128 54.224 54.000 0.159 0.000 0.882 39 D CB 0.831 41.695 40.800 0.106 0.000 1.038 39 D HN 0.569 nan 8.370 nan 0.000 0.499 40 L N 2.636 123.963 121.223 0.174 0.000 2.450 40 L HA -0.136 4.205 4.340 0.001 0.000 0.224 40 L C 2.208 179.184 176.870 0.175 0.000 1.149 40 L CA 0.751 55.701 54.840 0.182 0.000 0.816 40 L CB -0.388 41.739 42.059 0.113 0.000 0.932 40 L HN 0.360 nan 8.230 nan 0.000 0.449 41 S N -1.247 114.531 115.700 0.130 0.000 2.496 41 S HA -0.026 4.445 4.470 0.001 0.000 0.224 41 S C 1.783 176.453 174.600 0.118 0.000 0.996 41 S CA 0.145 58.415 58.200 0.117 0.000 0.927 41 S CB 0.006 63.258 63.200 0.088 0.000 0.774 41 S HN 0.306 nan 8.310 nan 0.000 0.524 42 K N 1.297 121.772 120.400 0.124 0.000 2.361 42 K HA 0.353 4.673 4.320 0.001 0.000 0.196 42 K C 1.112 177.785 176.600 0.121 0.000 1.039 42 K CA 0.729 57.084 56.287 0.112 0.000 1.001 42 K CB 0.244 32.810 32.500 0.110 0.000 0.795 42 K HN 0.564 nan 8.250 nan 0.000 0.495 43 G N 0.769 109.659 108.800 0.150 0.000 2.368 43 G HA2 0.043 4.004 3.960 0.001 0.000 0.302 43 G HA3 0.043 4.004 3.960 0.001 0.000 0.302 43 G C -1.958 173.051 174.900 0.183 0.000 1.329 43 G CA -1.059 44.133 45.100 0.154 0.000 0.935 43 G HN -0.007 nan 8.290 nan 0.000 0.590 44 F N 2.950 122.887 119.950 -0.021 0.000 2.424 44 F HA 0.575 5.103 4.527 0.001 0.000 0.356 44 F C -1.251 174.475 175.800 -0.124 0.000 1.110 44 F CA -2.344 55.596 58.000 -0.101 0.000 1.161 44 F CB 1.769 40.608 39.000 -0.269 0.000 1.115 44 F HN 0.165 nan 8.300 nan 0.000 0.507 45 P HA -0.007 nan 4.420 nan 0.000 0.238 45 P C -0.653 176.335 177.300 -0.520 0.000 1.714 45 P CA 0.142 62.927 63.100 -0.525 0.000 0.908 45 P CB -0.104 31.111 31.700 -0.808 0.000 1.893 46 L N 1.412 122.448 121.223 -0.313 0.000 2.264 46 L HA 0.235 4.576 4.340 0.001 0.000 0.289 46 L C 0.218 177.031 176.870 -0.095 0.000 1.044 46 L CA -0.868 53.816 54.840 -0.261 0.000 0.807 46 L CB 0.585 42.428 42.059 -0.359 0.000 1.192 46 L HN 0.017 nan 8.230 nan 0.000 0.425 47 L N 4.675 125.822 121.223 -0.126 0.000 2.615 47 L HA -0.009 4.331 4.340 0.001 0.000 0.284 47 L C 1.361 178.315 176.870 0.140 0.000 1.237 47 L CA 0.698 55.511 54.840 -0.044 0.000 0.905 47 L CB 0.285 42.233 42.059 -0.185 0.000 1.149 47 L HN 0.870 nan 8.230 nan 0.000 0.499 48 T N -3.782 110.849 114.554 0.128 0.000 3.015 48 T HA -0.068 4.283 4.350 0.001 0.000 0.250 48 T C 1.523 176.302 174.700 0.131 0.000 1.057 48 T CA 0.468 62.648 62.100 0.134 0.000 1.066 48 T CB -0.127 68.819 68.868 0.129 0.000 0.959 48 T HN 0.719 nan 8.240 nan 0.000 0.488 49 T N 0.346 114.925 114.554 0.042 0.000 3.155 49 T HA 0.112 4.462 4.350 0.001 0.000 0.264 49 T C 0.446 175.098 174.700 -0.079 0.000 1.160 49 T CA 0.280 62.310 62.100 -0.115 0.000 1.075 49 T CB -0.636 68.167 68.868 -0.108 0.000 0.921 49 T HN 0.831 nan 8.240 nan 0.000 0.533 50 K N -0.263 120.146 120.400 0.015 0.000 2.589 50 K HA 0.301 4.622 4.320 0.001 0.000 0.265 50 K C -1.565 175.062 176.600 0.046 0.000 0.935 50 K CA -1.010 55.295 56.287 0.030 0.000 0.850 50 K CB 1.320 33.812 32.500 -0.014 0.000 1.372 50 K HN -0.074 nan 8.250 nan 0.000 0.420 51 K N 2.955 123.391 120.400 0.059 0.000 2.402 51 K HA 0.147 4.467 4.320 0.001 0.000 0.285 51 K C -0.972 175.672 176.600 0.074 0.000 1.054 51 K CA -0.322 56.022 56.287 0.096 0.000 1.001 51 K CB 0.639 33.178 32.500 0.066 0.000 0.946 51 K HN 0.430 nan 8.250 nan 0.000 0.473 52 V N 7.161 127.133 119.914 0.097 0.000 2.459 52 V HA 0.259 4.379 4.120 0.001 0.000 0.295 52 V C -2.208 173.827 176.094 -0.097 0.000 1.029 52 V CA -2.133 60.079 62.300 -0.147 0.000 0.874 52 V CB 1.499 33.106 31.823 -0.361 0.000 0.985 52 V HN 0.779 nan 8.190 nan 0.000 0.438 53 P HA 0.090 nan 4.420 nan 0.000 0.264 53 P C 0.456 177.766 177.300 0.017 0.000 1.537 53 P CA -0.064 63.053 63.100 0.030 0.000 1.189 53 P CB -0.086 31.697 31.700 0.138 0.000 1.687 54 F N 3.267 123.115 119.950 -0.170 0.000 2.161 54 F HA -0.111 4.417 4.527 0.001 0.000 0.300 54 F C 2.201 177.935 175.800 -0.109 0.000 1.089 54 F CA 2.132 60.016 58.000 -0.194 0.000 1.282 54 F CB -0.944 37.895 39.000 -0.267 0.000 1.010 54 F HN 0.282 nan 8.300 nan 0.000 0.485 55 G N 0.620 109.367 108.800 -0.088 0.000 2.469 55 G HA2 -0.260 3.700 3.960 0.001 0.000 0.219 55 G HA3 -0.260 3.700 3.960 0.001 0.000 0.219 55 G C 1.847 176.650 174.900 -0.162 0.000 1.150 55 G CA 1.192 46.197 45.100 -0.159 0.000 0.763 55 G HN 0.443 nan 8.290 nan 0.000 0.561 56 L N -0.161 121.032 121.223 -0.049 0.000 2.093 56 L HA 0.040 4.380 4.340 0.001 0.000 0.208 56 L C 2.845 179.699 176.870 -0.027 0.000 1.085 56 L CA 0.562 55.407 54.840 0.009 0.000 0.755 56 L CB -0.352 41.809 42.059 0.170 0.000 0.904 56 L HN 0.211 nan 8.230 nan 0.000 0.435 57 I N -0.063 120.477 120.570 -0.051 0.000 2.252 57 I HA -0.292 3.879 4.170 0.001 0.000 0.245 57 I C 2.692 178.643 176.117 -0.275 0.000 1.102 57 I CA 1.286 62.535 61.300 -0.084 0.000 1.385 57 I CB -0.230 37.742 38.000 -0.048 0.000 1.064 57 I HN 0.208 nan 8.210 nan 0.000 0.414 58 K N 1.000 121.103 120.400 -0.495 0.000 2.001 58 K HA -0.181 4.140 4.320 0.001 0.000 0.208 58 K C 2.384 178.807 176.600 -0.294 0.000 1.048 58 K CA 1.964 57.956 56.287 -0.492 0.000 0.932 58 K CB -0.050 32.052 32.500 -0.663 0.000 0.715 58 K HN 0.359 nan 8.250 nan 0.000 0.437 59 S N 0.660 116.201 115.700 -0.265 0.000 2.359 59 S HA -0.232 4.238 4.470 0.001 0.000 0.224 59 S C 2.008 176.526 174.600 -0.136 0.000 1.035 59 S CA 1.533 59.598 58.200 -0.225 0.000 1.018 59 S CB -0.494 62.533 63.200 -0.289 0.000 0.876 59 S HN 0.466 nan 8.310 nan 0.000 0.448 60 E N 0.664 120.748 120.200 -0.194 0.000 2.077 60 E HA -0.160 4.190 4.350 0.001 0.000 0.193 60 E C 2.046 178.300 176.600 -0.577 0.000 0.989 60 E CA 1.172 57.394 56.400 -0.297 0.000 0.800 60 E CB -0.194 29.367 29.700 -0.231 0.000 0.746 60 E HN 0.467 nan 8.360 nan 0.000 0.452 61 L N 0.850 121.824 121.223 -0.415 0.000 2.093 61 L HA -0.107 4.234 4.340 0.001 0.000 0.208 61 L C 2.173 178.937 176.870 -0.175 0.000 1.085 61 L CA 1.335 55.993 54.840 -0.304 0.000 0.755 61 L CB -0.290 41.676 42.059 -0.155 0.000 0.904 61 L HN 0.211 nan 8.230 nan 0.000 0.435 62 L N -2.267 118.834 121.223 -0.203 0.000 2.083 62 L HA -0.234 4.107 4.340 0.001 0.000 0.209 62 L C 2.347 178.842 176.870 -0.624 0.000 1.083 62 L CA 1.298 55.927 54.840 -0.351 0.000 0.752 62 L CB -0.727 41.182 42.059 -0.249 0.000 0.899 62 L HN 0.490 nan 8.230 nan 0.000 0.433 63 W N 0.694 121.642 121.300 -0.587 0.000 2.335 63 W HA -0.239 4.422 4.660 0.001 0.000 0.311 63 W C 2.331 178.682 176.519 -0.280 0.000 1.213 63 W CA 1.326 58.323 57.345 -0.581 0.000 1.274 63 W CB -0.386 28.880 29.460 -0.323 0.000 1.148 63 W HN 0.001 nan 8.180 nan 0.000 0.498 64 F N 0.264 120.053 119.950 -0.268 0.000 2.075 64 F HA -0.192 4.335 4.527 0.001 0.000 0.297 64 F C 2.409 178.081 175.800 -0.212 0.000 1.113 64 F CA 1.291 59.022 58.000 -0.449 0.000 1.218 64 F CB -1.609 37.047 39.000 -0.572 0.000 0.984 64 F HN -0.162 nan 8.300 nan 0.000 0.472 65 L N -0.908 120.419 121.223 0.174 0.000 2.187 65 L HA -0.254 4.086 4.340 0.001 0.000 0.213 65 L C 2.115 179.102 176.870 0.194 0.000 1.100 65 L CA 1.416 56.439 54.840 0.305 0.000 0.765 65 L CB -0.830 41.430 42.059 0.334 0.000 0.904 65 L HN 0.323 nan 8.230 nan 0.000 0.437 66 H N -0.781 118.255 119.070 -0.056 0.000 2.551 66 H HA 0.050 4.606 4.556 0.001 0.000 0.266 66 H C 1.576 176.762 175.328 -0.238 0.000 0.977 66 H CA 0.119 56.070 56.048 -0.162 0.000 1.163 66 H CB 0.207 29.817 29.762 -0.254 0.000 1.381 66 H HN 0.484 nan 8.280 nan 0.000 0.581 67 G N 1.690 110.403 108.800 -0.145 0.000 2.160 67 G HA2 -0.276 3.685 3.960 0.001 0.000 0.251 67 G HA3 -0.276 3.685 3.960 0.001 0.000 0.251 67 G C -0.260 174.460 174.900 -0.301 0.000 1.008 67 G CA 0.402 45.373 45.100 -0.216 0.000 0.724 67 G HN 0.419 nan 8.290 nan 0.000 0.514 68 D N -0.032 120.109 120.400 -0.432 0.000 2.302 68 D HA 0.564 5.204 4.640 0.001 0.000 0.248 68 D C 1.561 177.327 176.300 -0.890 0.000 1.094 68 D CA 0.717 54.407 54.000 -0.516 0.000 0.897 68 D CB 1.036 41.561 40.800 -0.459 0.000 1.200 68 D HN 0.336 nan 8.370 nan 0.000 0.429 69 T N -0.477 113.789 114.554 -0.479 0.000 3.209 69 T HA 0.150 4.501 4.350 0.001 0.000 0.295 69 T C 0.291 175.057 174.700 0.110 0.000 0.977 69 T CA -0.665 61.183 62.100 -0.419 0.000 0.922 69 T CB -0.050 68.641 68.868 -0.294 0.000 1.152 69 T HN 0.218 nan 8.240 nan 0.000 0.527 70 N N 1.449 120.341 118.700 0.319 0.000 2.425 70 N HA 0.384 5.124 4.740 0.001 0.000 0.268 70 N C 0.955 176.780 175.510 0.526 0.000 0.991 70 N CA -0.425 52.848 53.050 0.371 0.000 0.931 70 N CB 1.212 39.829 38.487 0.217 0.000 1.130 70 N HN 0.167 nan 8.380 nan 0.000 0.493 71 I N 2.750 123.522 120.570 0.338 0.000 2.423 71 I HA -0.275 3.895 4.170 0.001 0.000 0.254 71 I C 2.515 178.638 176.117 0.009 0.000 1.151 71 I CA 0.746 62.106 61.300 0.100 0.000 1.421 71 I CB -0.088 38.017 38.000 0.175 0.000 1.079 71 I HN 0.603 nan 8.210 nan 0.000 0.431 72 R N 1.049 121.594 120.500 0.075 0.000 2.119 72 R HA -0.281 4.060 4.340 0.001 0.000 0.246 72 R C 2.395 178.711 176.300 0.025 0.000 1.146 72 R CA 2.124 58.232 56.100 0.014 0.000 0.962 72 R CB -0.556 29.767 30.300 0.037 0.000 0.863 72 R HN 0.307 nan 8.270 nan 0.000 0.442 73 F N 1.137 121.093 119.950 0.009 0.000 2.126 73 F HA -0.172 4.355 4.527 0.001 0.000 0.299 73 F C 1.839 177.621 175.800 -0.029 0.000 1.096 73 F CA 1.540 59.575 58.000 0.058 0.000 1.255 73 F CB -0.155 38.977 39.000 0.221 0.000 0.997 73 F HN 0.005 nan 8.300 nan 0.000 0.479 74 L N -0.306 120.788 121.223 -0.215 0.000 2.056 74 L HA -0.224 4.117 4.340 0.001 0.000 0.207 74 L C 2.458 179.135 176.870 -0.322 0.000 1.078 74 L CA 1.114 55.739 54.840 -0.358 0.000 0.749 74 L CB -0.780 40.962 42.059 -0.529 0.000 0.901 74 L HN 0.211 nan 8.230 nan 0.000 0.433 75 L N -0.673 120.365 121.223 -0.308 0.000 2.083 75 L HA -0.226 4.115 4.340 0.001 0.000 0.209 75 L C 2.401 179.083 176.870 -0.314 0.000 1.083 75 L CA 1.158 55.785 54.840 -0.355 0.000 0.752 75 L CB -0.477 41.422 42.059 -0.267 0.000 0.899 75 L HN 0.352 nan 8.230 nan 0.000 0.433 76 Q N -0.958 118.651 119.800 -0.318 0.000 2.541 76 Q HA -0.133 4.208 4.340 0.001 0.000 0.215 76 Q C 0.501 176.122 176.000 -0.633 0.000 0.977 76 Q CA 0.729 56.282 55.803 -0.418 0.000 0.934 76 Q CB 0.077 28.557 28.738 -0.430 0.000 0.988 76 Q HN 0.615 nan 8.270 nan 0.000 0.521 77 H N -1.188 117.658 119.070 -0.373 0.000 2.767 77 H HA 0.271 4.828 4.556 0.001 0.000 0.260 77 H C -0.351 174.840 175.328 -0.229 0.000 1.172 77 H CA -0.281 55.576 56.048 -0.319 0.000 1.048 77 H CB 0.643 30.160 29.762 -0.409 0.000 1.697 77 H HN 0.025 nan 8.280 nan 0.000 0.606 78 R N 1.268 121.673 120.500 -0.158 0.000 3.641 78 R HA -0.193 4.147 4.340 0.001 0.000 0.286 78 R C -1.106 175.147 176.300 -0.078 0.000 1.153 78 R CA 0.351 56.400 56.100 -0.085 0.000 0.775 78 R CB -1.521 28.772 30.300 -0.013 0.000 1.215 78 R HN 0.287 nan 8.270 nan 0.000 0.474 79 N N 0.319 118.882 118.700 -0.229 0.000 2.476 79 N HA 0.125 4.866 4.740 0.001 0.000 0.257 79 N C -0.459 174.878 175.510 -0.288 0.000 0.970 79 N CA -0.445 52.508 53.050 -0.162 0.000 0.938 79 N CB 0.691 39.089 38.487 -0.148 0.000 1.144 79 N HN 0.301 nan 8.380 nan 0.000 0.500 80 H N 4.161 123.210 119.070 -0.034 0.000 2.505 80 H HA 0.216 4.773 4.556 0.001 0.000 0.286 80 H C 1.469 176.797 175.328 0.000 0.000 1.072 80 H CA -0.120 55.916 56.048 -0.020 0.000 1.141 80 H CB 1.039 30.770 29.762 -0.052 0.000 1.550 80 H HN 0.539 nan 8.280 nan 0.000 0.547 81 I N -0.452 120.164 120.570 0.076 0.000 2.194 81 I HA -0.284 3.886 4.170 0.001 0.000 0.246 81 I C 1.287 177.378 176.117 -0.044 0.000 1.093 81 I CA 1.809 63.098 61.300 -0.019 0.000 1.355 81 I CB -0.111 37.859 38.000 -0.049 0.000 1.046 81 I HN 0.304 nan 8.210 nan 0.000 0.413 82 W N 0.524 121.912 121.300 0.148 0.000 3.220 82 W HA 0.107 4.768 4.660 0.001 0.000 0.328 82 W C 1.680 178.395 176.519 0.327 0.000 1.205 82 W CA -0.402 57.165 57.345 0.369 0.000 1.773 82 W CB -0.475 29.187 29.460 0.338 0.000 1.086 82 W HN 0.023 nan 8.180 nan 0.000 0.622 83 D N 1.023 121.623 120.400 0.335 0.000 2.154 83 D HA -0.261 4.379 4.640 0.001 0.000 0.190 83 D C 1.730 178.148 176.300 0.196 0.000 1.003 83 D CA 1.929 56.096 54.000 0.278 0.000 0.849 83 D CB -0.321 40.587 40.800 0.180 0.000 0.942 83 D HN 0.257 nan 8.370 nan 0.000 0.446 84 E N -0.636 119.590 120.200 0.043 0.000 2.114 84 E HA -0.223 4.127 4.350 0.001 0.000 0.199 84 E C 2.226 178.853 176.600 0.046 0.000 1.008 84 E CA 1.267 57.658 56.400 -0.016 0.000 0.810 84 E CB -0.290 29.265 29.700 -0.241 0.000 0.739 84 E HN 0.521 nan 8.360 nan 0.000 0.456 85 W N 0.422 121.917 121.300 0.326 0.000 2.363 85 W HA -0.108 4.552 4.660 0.001 0.000 0.296 85 W C 2.576 179.267 176.519 0.287 0.000 1.212 85 W CA 0.695 58.236 57.345 0.327 0.000 1.260 85 W CB -0.328 29.374 29.460 0.404 0.000 1.131 85 W HN 0.082 nan 8.180 nan 0.000 0.530 86 A N -0.176 122.939 122.820 0.493 0.000 1.872 86 A HA -0.152 4.169 4.320 0.001 0.000 0.214 86 A C 1.784 179.412 177.584 0.073 0.000 1.187 86 A CA 1.247 53.533 52.037 0.415 0.000 0.614 86 A CB -1.255 18.125 19.000 0.633 0.000 0.826 86 A HN 0.295 nan 8.150 nan 0.000 0.442 87 F N 1.169 120.857 119.950 -0.436 0.000 2.126 87 F HA -0.215 4.312 4.527 0.001 0.000 0.299 87 F C 2.200 177.753 175.800 -0.412 0.000 1.096 87 F CA 2.252 59.760 58.000 -0.820 0.000 1.255 87 F CB -0.348 38.196 39.000 -0.759 0.000 0.997 87 F HN 0.388 nan 8.300 nan 0.000 0.479 88 E N 0.680 120.840 120.200 -0.067 0.000 2.065 88 E HA -0.270 4.081 4.350 0.001 0.000 0.201 88 E C 2.082 178.668 176.600 -0.022 0.000 1.016 88 E CA 2.299 58.753 56.400 0.091 0.000 0.818 88 E CB -0.314 29.592 29.700 0.343 0.000 0.749 88 E HN 0.453 nan 8.360 nan 0.000 0.453 89 K N -0.263 120.180 120.400 0.073 0.000 2.097 89 K HA -0.142 4.178 4.320 0.001 0.000 0.205 89 K C 2.179 178.814 176.600 0.058 0.000 1.050 89 K CA 1.286 57.645 56.287 0.120 0.000 0.938 89 K CB -0.583 32.063 32.500 0.244 0.000 0.718 89 K HN 0.434 nan 8.250 nan 0.000 0.442 90 W N 1.731 122.853 121.300 -0.296 0.000 2.354 90 W HA -0.229 4.431 4.660 0.001 0.000 0.315 90 W C 1.513 177.656 176.519 -0.627 0.000 1.206 90 W CA 1.089 58.097 57.345 -0.562 0.000 1.290 90 W CB -0.319 28.770 29.460 -0.618 0.000 1.152 90 W HN -0.200 nan 8.180 nan 0.000 0.489 91 V N 1.893 121.080 119.914 -1.211 0.000 2.332 91 V HA -0.295 3.825 4.120 0.001 0.000 0.248 91 V C 1.951 177.611 176.094 -0.723 0.000 1.055 91 V CA 2.260 63.640 62.300 -1.533 0.000 1.038 91 V CB -0.891 30.123 31.823 -1.348 0.000 0.651 91 V HN -0.002 nan 8.190 nan 0.000 0.450 92 K N 0.375 120.542 120.400 -0.389 0.000 2.551 92 K HA 0.117 4.438 4.320 0.001 0.000 0.192 92 K C 0.832 177.371 176.600 -0.101 0.000 1.027 92 K CA 0.079 56.271 56.287 -0.158 0.000 1.059 92 K CB -0.153 32.316 32.500 -0.052 0.000 0.831 92 K HN 0.390 nan 8.250 nan 0.000 0.508 93 S N 0.977 116.573 115.700 -0.174 0.000 2.610 93 S HA 0.034 4.504 4.470 0.001 0.000 0.273 93 S C 0.505 175.068 174.600 -0.061 0.000 1.274 93 S CA -0.777 57.398 58.200 -0.042 0.000 1.023 93 S CB 0.770 63.997 63.200 0.046 0.000 0.962 93 S HN 0.377 nan 8.310 nan 0.000 0.523 94 D N 2.153 122.564 120.400 0.019 0.000 2.392 94 D HA -0.055 4.586 4.640 0.001 0.000 0.228 94 D C 0.833 177.103 176.300 -0.050 0.000 1.003 94 D CA 0.815 54.820 54.000 0.008 0.000 0.917 94 D CB -0.109 40.717 40.800 0.042 0.000 0.890 94 D HN 0.715 nan 8.370 nan 0.000 0.532 95 E N -1.368 118.792 120.200 -0.068 0.000 2.460 95 E HA -0.006 4.345 4.350 0.001 0.000 0.200 95 E C -0.289 176.086 176.600 -0.377 0.000 1.011 95 E CA -0.427 55.898 56.400 -0.126 0.000 0.912 95 E CB 0.153 29.983 29.700 0.217 0.000 0.953 95 E HN 0.285 nan 8.360 nan 0.000 0.494 96 Y N 1.807 121.694 120.300 -0.687 0.000 2.465 96 Y HA 0.008 4.558 4.550 0.001 0.000 0.331 96 Y C -0.598 175.115 175.900 -0.312 0.000 1.102 96 Y CA -0.038 57.521 58.100 -0.901 0.000 1.358 96 Y CB 0.218 38.003 38.460 -1.124 0.000 1.213 96 Y HN -0.039 nan 8.280 nan 0.000 0.525 97 H N 4.889 123.483 119.070 -0.793 0.000 2.716 97 H HA 0.570 5.126 4.556 0.001 0.000 0.260 97 H C 0.067 174.985 175.328 -0.684 0.000 1.280 97 H CA -0.434 55.257 56.048 -0.595 0.000 1.506 97 H CB 0.779 30.405 29.762 -0.227 0.000 1.514 97 H HN 0.877 nan 8.280 nan 0.000 0.502 98 G N 1.398 109.677 108.800 -0.870 0.000 2.548 98 G HA2 0.343 4.304 3.960 0.001 0.000 0.301 98 G HA3 0.343 4.304 3.960 0.001 0.000 0.301 98 G C -2.791 171.981 174.900 -0.213 0.000 1.349 98 G CA -1.260 43.570 45.100 -0.450 0.000 0.792 98 G HN 0.104 nan 8.290 nan 0.000 0.481 99 P HA 0.115 nan 4.420 nan 0.000 0.264 99 P C 0.553 178.008 177.300 0.260 0.000 1.179 99 P CA 0.320 63.503 63.100 0.139 0.000 0.763 99 P CB 0.762 32.556 31.700 0.156 0.000 0.806 100 D N 3.525 124.062 120.400 0.228 0.000 2.472 100 D HA -0.302 4.338 4.640 0.001 0.000 0.194 100 D C 0.981 177.455 176.300 0.289 0.000 1.023 100 D CA 2.290 56.435 54.000 0.241 0.000 0.869 100 D CB -0.216 40.705 40.800 0.201 0.000 0.997 100 D HN 0.318 nan 8.370 nan 0.000 0.463 101 M N -1.799 118.028 119.600 0.379 0.000 2.908 101 M HA -0.182 4.298 4.480 0.001 0.000 0.191 101 M C -0.202 176.327 176.300 0.382 0.000 0.619 101 M CA 0.909 56.458 55.300 0.415 0.000 0.709 101 M CB -3.144 29.567 32.600 0.185 0.000 2.554 101 M HN 0.125 nan 8.290 nan 0.000 0.356 102 T N 2.086 116.797 114.554 0.262 0.000 2.829 102 T HA 0.186 4.537 4.350 0.001 0.000 0.293 102 T C 0.823 175.622 174.700 0.166 0.000 0.970 102 T CA 0.793 62.998 62.100 0.174 0.000 1.168 102 T CB 0.453 69.380 68.868 0.097 0.000 0.911 102 T HN 0.392 nan 8.240 nan 0.000 0.535 103 D N 1.861 122.336 120.400 0.125 0.000 2.746 103 D HA -0.213 4.428 4.640 0.001 0.000 0.236 103 D C 0.728 177.004 176.300 -0.040 0.000 1.129 103 D CA 0.722 54.711 54.000 -0.019 0.000 0.691 103 D CB -1.448 39.362 40.800 0.016 0.000 1.077 103 D HN 0.612 nan 8.370 nan 0.000 0.432 104 F N -1.450 118.581 119.950 0.134 0.000 2.147 104 F HA -0.047 4.480 4.527 0.001 0.000 0.301 104 F C 2.253 178.002 175.800 -0.085 0.000 1.084 104 F CA 1.400 59.483 58.000 0.139 0.000 1.268 104 F CB -1.229 37.872 39.000 0.167 0.000 1.009 104 F HN 0.083 nan 8.300 nan 0.000 0.486 105 G N 0.784 109.092 108.800 -0.819 0.000 2.639 105 G HA2 -0.301 3.660 3.960 0.001 0.000 0.216 105 G HA3 -0.301 3.660 3.960 0.001 0.000 0.216 105 G C 1.531 176.236 174.900 -0.325 0.000 1.267 105 G CA 1.403 46.144 45.100 -0.600 0.000 0.801 105 G HN 0.524 nan 8.290 nan 0.000 0.592 106 H N 0.431 119.358 119.070 -0.238 0.000 2.289 106 H HA -0.045 4.511 4.556 0.001 0.000 0.296 106 H C 2.850 178.102 175.328 -0.127 0.000 1.091 106 H CA 1.627 57.583 56.048 -0.154 0.000 1.274 106 H CB -0.143 29.535 29.762 -0.138 0.000 1.364 106 H HN 0.264 nan 8.280 nan 0.000 0.490 107 R N 0.307 120.805 120.500 -0.004 0.000 2.120 107 R HA -0.072 4.269 4.340 0.001 0.000 0.234 107 R C 2.608 178.919 176.300 0.018 0.000 1.123 107 R CA 1.008 57.036 56.100 -0.120 0.000 0.975 107 R CB 0.020 30.057 30.300 -0.439 0.000 0.866 107 R HN 0.161 nan 8.270 nan 0.000 0.446 108 S N 0.757 116.539 115.700 0.137 0.000 2.368 108 S HA -0.206 4.264 4.470 0.001 0.000 0.225 108 S C 1.772 176.425 174.600 0.088 0.000 1.030 108 S CA 1.100 59.396 58.200 0.161 0.000 0.999 108 S CB -0.120 63.014 63.200 -0.109 0.000 0.844 108 S HN 0.389 nan 8.310 nan 0.000 0.459 109 Q N 0.456 120.271 119.800 0.026 0.000 2.436 109 Q HA 0.030 4.370 4.340 0.001 0.000 0.209 109 Q C 1.812 177.824 176.000 0.019 0.000 0.965 109 Q CA 0.912 56.727 55.803 0.020 0.000 0.910 109 Q CB 0.097 28.830 28.738 -0.008 0.000 0.980 109 Q HN 0.369 nan 8.270 nan 0.000 0.491 110 K N -0.500 119.908 120.400 0.013 0.000 2.380 110 K HA 0.076 4.396 4.320 0.001 0.000 0.198 110 K C -0.732 175.869 176.600 0.002 0.000 1.070 110 K CA -0.003 56.283 56.287 -0.003 0.000 1.040 110 K CB 0.802 33.285 32.500 -0.027 0.000 0.903 110 K HN 0.049 nan 8.250 nan 0.000 0.549 111 D N 1.066 121.487 120.400 0.035 0.000 2.198 111 D HA 0.167 4.808 4.640 0.001 0.000 0.247 111 D C -1.655 174.701 176.300 0.094 0.000 1.010 111 D CA -1.779 52.258 54.000 0.062 0.000 0.880 111 D CB 1.857 42.702 40.800 0.074 0.000 1.209 111 D HN -0.020 nan 8.370 nan 0.000 0.451 112 P HA -0.049 nan 4.420 nan 0.000 0.200 112 P C 0.962 178.295 177.300 0.055 0.000 1.186 112 P CA 0.627 63.757 63.100 0.050 0.000 0.896 112 P CB 0.686 32.409 31.700 0.037 0.000 0.729 113 E N -1.273 118.968 120.200 0.068 0.000 2.268 113 E HA -0.122 4.228 4.350 0.001 0.000 0.195 113 E C 1.971 178.623 176.600 0.086 0.000 0.995 113 E CA 0.182 56.614 56.400 0.054 0.000 0.836 113 E CB -0.347 29.385 29.700 0.052 0.000 0.763 113 E HN 0.096 nan 8.360 nan 0.000 0.491 114 F N 1.330 121.290 119.950 0.018 0.000 2.095 114 F HA -0.221 4.306 4.527 0.001 0.000 0.298 114 F C 2.133 177.978 175.800 0.075 0.000 1.104 114 F CA 1.730 59.762 58.000 0.054 0.000 1.232 114 F CB -0.405 38.622 39.000 0.046 0.000 0.987 114 F HN 0.009 nan 8.300 nan 0.000 0.475 115 A N 0.203 123.075 122.820 0.086 0.000 1.972 115 A HA -0.054 4.266 4.320 0.001 0.000 0.219 115 A C 2.355 179.753 177.584 -0.310 0.000 1.169 115 A CA 1.683 53.679 52.037 -0.068 0.000 0.635 115 A CB -1.481 17.463 19.000 -0.092 0.000 0.810 115 A HN 0.527 nan 8.150 nan 0.000 0.446 116 A N -0.711 121.980 122.820 -0.216 0.000 1.929 116 A HA 0.095 4.415 4.320 0.001 0.000 0.216 116 A C 2.174 179.709 177.584 -0.083 0.000 1.176 116 A CA 1.562 53.491 52.037 -0.181 0.000 0.628 116 A CB -0.669 18.277 19.000 -0.091 0.000 0.816 116 A HN 0.352 nan 8.150 nan 0.000 0.444 117 V N -1.211 118.654 119.914 -0.081 0.000 2.379 117 V HA -0.236 3.884 4.120 0.001 0.000 0.245 117 V C 2.342 178.408 176.094 -0.048 0.000 1.044 117 V CA 1.901 64.167 62.300 -0.056 0.000 1.036 117 V CB -1.080 30.703 31.823 -0.067 0.000 0.664 117 V HN 0.725 nan 8.190 nan 0.000 0.453 118 Y N 1.343 121.482 120.300 -0.269 0.000 2.097 118 Y HA -0.306 4.244 4.550 0.001 0.000 0.282 118 Y C 2.660 178.528 175.900 -0.054 0.000 1.152 118 Y CA 2.260 60.244 58.100 -0.194 0.000 1.136 118 Y CB -0.595 37.717 38.460 -0.247 0.000 0.975 118 Y HN 0.371 nan 8.280 nan 0.000 0.498 119 H N 0.198 119.079 119.070 -0.314 0.000 2.387 119 H HA -0.126 4.430 4.556 0.001 0.000 0.299 119 H C 2.242 177.398 175.328 -0.288 0.000 1.099 119 H CA 1.642 57.463 56.048 -0.379 0.000 1.315 119 H CB -0.498 29.174 29.762 -0.150 0.000 1.380 119 H HN 0.598 nan 8.280 nan 0.000 0.513 120 E N 0.466 120.648 120.200 -0.029 0.000 2.031 120 E HA -0.177 4.174 4.350 0.001 0.000 0.193 120 E C 1.772 178.370 176.600 -0.003 0.000 0.994 120 E CA 1.013 57.405 56.400 -0.014 0.000 0.800 120 E CB 0.258 29.966 29.700 0.012 0.000 0.752 120 E HN 0.374 nan 8.360 nan 0.000 0.447 121 E N 0.309 120.526 120.200 0.029 0.000 2.106 121 E HA -0.196 4.154 4.350 0.001 0.000 0.192 121 E C 1.948 178.643 176.600 0.158 0.000 0.984 121 E CA 0.960 57.477 56.400 0.196 0.000 0.806 121 E CB -0.309 29.624 29.700 0.389 0.000 0.750 121 E HN 0.301 nan 8.360 nan 0.000 0.458 122 M N 0.947 120.379 119.600 -0.280 0.000 2.117 122 M HA -0.080 4.401 4.480 0.001 0.000 0.262 122 M C 2.046 178.274 176.300 -0.121 0.000 1.065 122 M CA 1.701 56.699 55.300 -0.503 0.000 1.114 122 M CB -0.379 31.582 32.600 -1.065 0.000 1.361 122 M HN 0.045 nan 8.290 nan 0.000 0.408 123 A N 0.010 122.754 122.820 -0.128 0.000 1.902 123 A HA -0.198 4.122 4.320 0.001 0.000 0.217 123 A C 2.167 179.750 177.584 -0.002 0.000 1.181 123 A CA 1.984 53.985 52.037 -0.060 0.000 0.623 123 A CB -0.662 18.301 19.000 -0.062 0.000 0.818 123 A HN 0.603 nan 8.150 nan 0.000 0.443 124 K N -1.494 118.926 120.400 0.034 0.000 2.026 124 K HA -0.137 4.184 4.320 0.001 0.000 0.208 124 K C 1.841 178.425 176.600 -0.026 0.000 1.048 124 K CA 1.578 57.877 56.287 0.021 0.000 0.929 124 K CB -0.444 32.106 32.500 0.082 0.000 0.713 124 K HN 0.481 nan 8.250 nan 0.000 0.439 125 F N 3.125 123.030 119.950 -0.076 0.000 2.065 125 F HA -0.287 4.240 4.527 0.001 0.000 0.298 125 F C 1.620 177.374 175.800 -0.076 0.000 1.112 125 F CA 1.866 59.785 58.000 -0.136 0.000 1.212 125 F CB -0.272 38.769 39.000 0.069 0.000 0.975 125 F HN 0.034 nan 8.300 nan 0.000 0.476 126 D N 0.095 120.480 120.400 -0.026 0.000 2.104 126 D HA -0.218 4.423 4.640 0.001 0.000 0.194 126 D C 1.891 178.069 176.300 -0.203 0.000 0.994 126 D CA 1.806 55.737 54.000 -0.116 0.000 0.830 126 D CB -0.796 40.032 40.800 0.048 0.000 0.959 126 D HN 0.493 nan 8.370 nan 0.000 0.452 127 D N -0.176 120.139 120.400 -0.142 0.000 2.144 127 D HA -0.138 4.502 4.640 0.001 0.000 0.199 127 D C 2.086 178.284 176.300 -0.171 0.000 0.984 127 D CA 0.891 54.826 54.000 -0.108 0.000 0.834 127 D CB 0.184 40.980 40.800 -0.007 0.000 0.955 127 D HN -0.056 nan 8.370 nan 0.000 0.465 128 R N -0.460 119.851 120.500 -0.315 0.000 2.066 128 R HA -0.049 4.291 4.340 0.001 0.000 0.232 128 R C 2.214 178.327 176.300 -0.312 0.000 1.131 128 R CA 1.113 56.922 56.100 -0.483 0.000 0.955 128 R CB -0.344 29.285 30.300 -1.119 0.000 0.851 128 R HN 0.086 nan 8.270 nan 0.000 0.432 129 V N 0.942 120.684 119.914 -0.286 0.000 2.407 129 V HA -0.238 3.883 4.120 0.001 0.000 0.248 129 V C 2.178 178.165 176.094 -0.178 0.000 1.055 129 V CA 1.650 63.864 62.300 -0.144 0.000 1.049 129 V CB -0.394 31.225 31.823 -0.340 0.000 0.662 129 V HN 0.342 nan 8.190 nan 0.000 0.455 130 L N -1.056 119.977 121.223 -0.315 0.000 2.217 130 L HA -0.121 4.219 4.340 0.001 0.000 0.211 130 L C 2.217 178.753 176.870 -0.557 0.000 1.107 130 L CA 1.592 56.149 54.840 -0.471 0.000 0.783 130 L CB -0.361 41.290 42.059 -0.681 0.000 0.919 130 L HN 0.487 nan 8.230 nan 0.000 0.442 131 H N -3.480 115.540 119.070 -0.084 0.000 2.800 131 H HA 0.108 4.664 4.556 0.001 0.000 0.257 131 H C 0.142 175.443 175.328 -0.046 0.000 0.967 131 H CA -0.305 55.703 56.048 -0.067 0.000 1.192 131 H CB 0.645 30.358 29.762 -0.082 0.000 1.441 131 H HN -0.015 nan 8.280 nan 0.000 0.461 132 D N 0.891 121.317 120.400 0.043 0.000 2.456 132 D HA 0.029 4.669 4.640 0.001 0.000 0.219 132 D C 0.025 176.378 176.300 0.088 0.000 1.126 132 D CA -0.215 53.820 54.000 0.058 0.000 0.890 132 D CB 0.626 41.446 40.800 0.034 0.000 1.025 132 D HN 0.105 nan 8.370 nan 0.000 0.511 133 D N 2.298 122.735 120.400 0.060 0.000 2.190 133 D HA -0.186 4.454 4.640 0.001 0.000 0.200 133 D C 1.824 178.156 176.300 0.053 0.000 0.992 133 D CA 1.539 55.568 54.000 0.047 0.000 0.854 133 D CB 0.197 41.018 40.800 0.034 0.000 0.936 133 D HN 0.507 nan 8.370 nan 0.000 0.462 134 A N -0.279 122.585 122.820 0.073 0.000 1.897 134 A HA -0.103 4.218 4.320 0.001 0.000 0.215 134 A C 1.980 179.614 177.584 0.083 0.000 1.181 134 A CA 0.744 52.819 52.037 0.064 0.000 0.620 134 A CB -0.841 18.206 19.000 0.079 0.000 0.821 134 A HN 0.269 nan 8.150 nan 0.000 0.443 135 F N 0.930 120.876 119.950 -0.007 0.000 2.084 135 F HA -0.033 4.494 4.527 0.001 0.000 0.296 135 F C 2.587 178.380 175.800 -0.011 0.000 1.111 135 F CA 1.232 59.245 58.000 0.021 0.000 1.224 135 F CB -0.447 38.532 39.000 -0.036 0.000 0.991 135 F HN 0.244 nan 8.300 nan 0.000 0.471 136 A N 0.308 123.185 122.820 0.096 0.000 1.948 136 A HA -0.166 4.155 4.320 0.001 0.000 0.220 136 A C 2.363 179.912 177.584 -0.057 0.000 1.177 136 A CA 1.982 54.016 52.037 -0.005 0.000 0.636 136 A CB -1.575 17.436 19.000 0.018 0.000 0.815 136 A HN 0.509 nan 8.150 nan 0.000 0.449 137 A N -0.715 122.068 122.820 -0.061 0.000 1.930 137 A HA -0.090 4.231 4.320 0.001 0.000 0.217 137 A C 2.079 179.563 177.584 -0.167 0.000 1.175 137 A CA 2.231 54.220 52.037 -0.080 0.000 0.627 137 A CB -0.290 18.677 19.000 -0.056 0.000 0.815 137 A HN 0.440 nan 8.150 nan 0.000 0.443 138 K N -1.700 118.512 120.400 -0.313 0.000 2.137 138 K HA 0.040 4.361 4.320 0.001 0.000 0.202 138 K C 0.914 177.080 176.600 -0.724 0.000 1.052 138 K CA 1.314 57.253 56.287 -0.579 0.000 0.961 138 K CB -0.259 31.745 32.500 -0.827 0.000 0.741 138 K HN 0.513 nan 8.250 nan 0.000 0.452 139 Y N -2.007 118.137 120.300 -0.261 0.000 2.426 139 Y HA 0.370 4.921 4.550 0.001 0.000 0.249 139 Y C 1.781 177.711 175.900 0.050 0.000 1.103 139 Y CA 0.083 58.110 58.100 -0.123 0.000 1.256 139 Y CB 0.445 38.745 38.460 -0.266 0.000 1.208 139 Y HN 0.102 nan 8.280 nan 0.000 0.519 140 G N -0.697 108.139 108.800 0.060 0.000 2.603 140 G HA2 -0.116 3.844 3.960 0.001 0.000 0.214 140 G HA3 -0.116 3.844 3.960 0.001 0.000 0.214 140 G C -0.134 174.866 174.900 0.167 0.000 1.140 140 G CA 0.147 45.323 45.100 0.126 0.000 0.800 140 G HN 0.165 nan 8.290 nan 0.000 0.533 141 D N 0.562 121.019 120.400 0.096 0.000 2.352 141 D HA 0.236 4.877 4.640 0.001 0.000 0.245 141 D C 1.599 177.960 176.300 0.102 0.000 1.224 141 D CA -0.278 53.772 54.000 0.083 0.000 0.879 141 D CB 0.717 41.523 40.800 0.010 0.000 1.057 141 D HN 0.037 nan 8.370 nan 0.000 0.491 142 L N 3.262 124.567 121.223 0.136 0.000 2.313 142 L HA 0.151 4.491 4.340 0.001 0.000 0.214 142 L C 1.992 178.873 176.870 0.018 0.000 1.119 142 L CA 0.539 55.458 54.840 0.132 0.000 0.809 142 L CB -0.732 41.433 42.059 0.178 0.000 0.933 142 L HN 0.755 nan 8.230 nan 0.000 0.449 143 G N 0.750 109.526 108.800 -0.040 0.000 3.487 143 G HA2 -0.331 3.629 3.960 0.001 0.000 0.295 143 G HA3 -0.331 3.629 3.960 0.001 0.000 0.295 143 G C 0.189 174.996 174.900 -0.155 0.000 1.454 143 G CA -0.077 44.969 45.100 -0.090 0.000 1.039 143 G HN 0.118 nan 8.290 nan 0.000 0.624 144 L N 2.044 123.164 121.223 -0.171 0.000 2.404 144 L HA 0.513 4.853 4.340 0.001 0.000 0.277 144 L C 0.190 176.871 176.870 -0.315 0.000 1.184 144 L CA -0.421 54.275 54.840 -0.241 0.000 1.013 144 L CB 0.176 42.090 42.059 -0.242 0.000 1.318 144 L HN 0.392 nan 8.230 nan 0.000 0.435 145 V N 0.513 120.184 119.914 -0.405 0.000 3.156 145 V HA 0.247 4.367 4.120 0.001 0.000 0.310 145 V C 0.473 176.152 176.094 -0.692 0.000 1.234 145 V CA -0.756 61.194 62.300 -0.584 0.000 1.065 145 V CB 1.599 33.037 31.823 -0.641 0.000 1.088 145 V HN 0.322 nan 8.190 nan 0.000 0.451 146 Y N 1.681 121.515 120.300 -0.776 0.000 2.151 146 Y HA -0.179 4.371 4.550 0.001 0.000 0.284 146 Y C 2.460 177.634 175.900 -1.211 0.000 1.166 146 Y CA 2.352 59.734 58.100 -1.197 0.000 1.163 146 Y CB -0.958 36.223 38.460 -2.132 0.000 0.974 146 Y HN 0.815 nan 8.280 nan 0.000 0.511 147 G N -1.454 106.798 108.800 -0.912 0.000 2.440 147 G HA2 -0.320 3.640 3.960 0.001 0.000 0.218 147 G HA3 -0.320 3.640 3.960 0.001 0.000 0.218 147 G C 1.979 176.670 174.900 -0.347 0.000 1.154 147 G CA 1.376 46.118 45.100 -0.597 0.000 0.767 147 G HN 0.446 nan 8.290 nan 0.000 0.552 148 S N -0.147 115.339 115.700 -0.357 0.000 2.371 148 S HA -0.085 4.385 4.470 0.001 0.000 0.224 148 S C 2.412 176.956 174.600 -0.093 0.000 1.029 148 S CA 1.625 59.698 58.200 -0.211 0.000 0.978 148 S CB -0.246 62.826 63.200 -0.214 0.000 0.833 148 S HN 0.527 nan 8.310 nan 0.000 0.466 149 Q N -0.774 118.972 119.800 -0.089 0.000 2.119 149 Q HA -0.058 4.283 4.340 0.001 0.000 0.201 149 Q C 1.749 178.036 176.000 0.478 0.000 0.972 149 Q CA 1.532 57.426 55.803 0.152 0.000 0.847 149 Q CB -0.157 28.645 28.738 0.108 0.000 0.903 149 Q HN 0.638 nan 8.270 nan 0.000 0.433 150 W N 0.504 121.868 121.300 0.107 0.000 2.443 150 W HA 0.023 4.683 4.660 0.001 0.000 0.296 150 W C 1.582 178.145 176.519 0.074 0.000 1.202 150 W CA 0.647 58.075 57.345 0.138 0.000 1.312 150 W CB -0.048 29.497 29.460 0.142 0.000 1.120 150 W HN 0.053 nan 8.180 nan 0.000 0.536 151 R N -0.853 119.783 120.500 0.227 0.000 2.437 151 R HA 0.460 4.801 4.340 0.001 0.000 0.257 151 R C 0.349 176.641 176.300 -0.014 0.000 0.927 151 R CA 0.512 56.645 56.100 0.056 0.000 1.078 151 R CB 0.583 30.845 30.300 -0.064 0.000 1.161 151 R HN -0.077 nan 8.270 nan 0.000 0.529 152 A N 0.689 123.505 122.820 -0.006 0.000 3.339 152 A HA 0.088 4.408 4.320 0.001 0.000 0.219 152 A C -1.183 176.305 177.584 -0.159 0.000 0.974 152 A CA -0.601 51.364 52.037 -0.120 0.000 1.050 152 A CB -0.010 18.874 19.000 -0.194 0.000 1.271 152 A HN 0.347 nan 8.150 nan 0.000 0.565 153 W N 2.277 123.478 121.300 -0.165 0.000 2.381 153 W HA 0.234 4.894 4.660 0.001 0.000 0.321 153 W C -0.728 175.685 176.519 -0.177 0.000 1.407 153 W CA 0.735 58.016 57.345 -0.107 0.000 1.274 153 W CB 0.065 29.509 29.460 -0.027 0.000 1.310 153 W HN 0.583 nan 8.180 nan 0.000 0.551 154 H N 3.301 122.313 119.070 -0.096 0.000 2.767 154 H HA 0.112 4.668 4.556 0.001 0.000 0.316 154 H C 1.037 176.429 175.328 0.107 0.000 1.059 154 H CA 0.787 56.821 56.048 -0.024 0.000 1.461 154 H CB 0.988 30.673 29.762 -0.128 0.000 1.475 154 H HN 0.245 nan 8.280 nan 0.000 0.531 155 T N -0.774 113.911 114.554 0.218 0.000 2.888 155 T HA 0.194 4.545 4.350 0.001 0.000 0.283 155 T C 1.316 176.095 174.700 0.132 0.000 1.013 155 T CA -0.660 61.558 62.100 0.197 0.000 0.938 155 T CB 0.956 69.907 68.868 0.138 0.000 1.298 155 T HN 0.446 nan 8.240 nan 0.000 0.580 156 S N -0.403 115.358 115.700 0.101 0.000 2.470 156 S HA 0.078 4.549 4.470 0.001 0.000 0.225 156 S C 1.772 176.403 174.600 0.052 0.000 1.006 156 S CA -0.013 58.228 58.200 0.068 0.000 0.934 156 S CB -0.223 63.013 63.200 0.059 0.000 0.778 156 S HN 0.655 nan 8.310 nan 0.000 0.517 157 K N 1.166 121.598 120.400 0.053 0.000 2.432 157 K HA 0.008 4.328 4.320 0.001 0.000 0.196 157 K C 1.271 177.896 176.600 0.042 0.000 1.038 157 K CA 0.871 57.182 56.287 0.040 0.000 0.986 157 K CB -0.219 32.302 32.500 0.034 0.000 0.782 157 K HN 0.456 nan 8.250 nan 0.000 0.485 158 G N 1.397 110.233 108.800 0.060 0.000 2.194 158 G HA2 -0.256 3.705 3.960 0.001 0.000 0.236 158 G HA3 -0.256 3.705 3.960 0.001 0.000 0.236 158 G C 0.073 175.022 174.900 0.081 0.000 0.987 158 G CA 0.360 45.502 45.100 0.070 0.000 0.635 158 G HN 0.518 nan 8.290 nan 0.000 0.520 159 D N 0.880 121.315 120.400 0.058 0.000 2.414 159 D HA 0.639 5.279 4.640 0.001 0.000 0.259 159 D C 0.952 177.259 176.300 0.010 0.000 1.269 159 D CA 0.974 54.992 54.000 0.031 0.000 1.028 159 D CB 0.794 41.608 40.800 0.022 0.000 1.093 159 D HN 0.518 nan 8.370 nan 0.000 0.545 160 T N -1.410 113.122 114.554 -0.037 0.000 2.900 160 T HA 0.629 4.980 4.350 0.001 0.000 0.295 160 T C -0.137 174.550 174.700 -0.021 0.000 1.044 160 T CA -0.852 61.193 62.100 -0.091 0.000 0.995 160 T CB 0.724 69.453 68.868 -0.232 0.000 1.072 160 T HN 0.273 nan 8.240 nan 0.000 0.473 161 I N 1.976 122.568 120.570 0.036 0.000 2.354 161 I HA 0.302 4.472 4.170 0.001 0.000 0.292 161 I C -0.404 175.738 176.117 0.041 0.000 0.989 161 I CA -0.697 60.624 61.300 0.036 0.000 1.188 161 I CB 1.644 39.660 38.000 0.026 0.000 1.342 161 I HN 0.708 nan 8.210 nan 0.000 0.457 162 D N 6.116 126.523 120.400 0.011 0.000 2.563 162 D HA 0.110 4.751 4.640 0.001 0.000 0.222 162 D C 1.061 177.381 176.300 0.033 0.000 1.145 162 D CA 0.018 54.026 54.000 0.013 0.000 1.001 162 D CB 0.575 41.361 40.800 -0.023 0.000 1.049 162 D HN 0.468 nan 8.370 nan 0.000 0.515 163 Q N 0.941 120.769 119.800 0.046 0.000 2.029 163 Q HA -0.230 4.111 4.340 0.001 0.000 0.209 163 Q C 1.691 177.712 176.000 0.035 0.000 0.999 163 Q CA 1.316 57.121 55.803 0.003 0.000 0.857 163 Q CB -0.046 28.681 28.738 -0.018 0.000 0.926 163 Q HN 0.433 nan 8.270 nan 0.000 0.415 164 L N 0.476 121.759 121.223 0.099 0.000 2.042 164 L HA -0.110 4.230 4.340 0.001 0.000 0.210 164 L C 2.155 179.155 176.870 0.217 0.000 1.076 164 L CA 2.342 57.283 54.840 0.168 0.000 0.749 164 L CB -1.060 41.171 42.059 0.287 0.000 0.893 164 L HN 0.253 nan 8.230 nan 0.000 0.432 165 G N -1.330 107.605 108.800 0.226 0.000 2.418 165 G HA2 -0.267 3.694 3.960 0.001 0.000 0.217 165 G HA3 -0.267 3.694 3.960 0.001 0.000 0.217 165 G C 1.269 176.243 174.900 0.124 0.000 1.158 165 G CA 0.880 46.136 45.100 0.261 0.000 0.771 165 G HN 0.425 nan 8.290 nan 0.000 0.545 166 D N 0.182 120.621 120.400 0.064 0.000 2.117 166 D HA -0.064 4.576 4.640 0.001 0.000 0.198 166 D C 2.780 179.085 176.300 0.008 0.000 0.982 166 D CA 0.588 54.603 54.000 0.025 0.000 0.828 166 D CB -0.398 40.404 40.800 0.004 0.000 0.967 166 D HN 0.207 nan 8.370 nan 0.000 0.464 167 V N 1.423 121.341 119.914 0.007 0.000 2.343 167 V HA -0.198 3.922 4.120 0.001 0.000 0.247 167 V C 2.539 178.583 176.094 -0.083 0.000 1.051 167 V CA 1.029 63.320 62.300 -0.015 0.000 1.036 167 V CB -0.336 31.503 31.823 0.027 0.000 0.654 167 V HN 0.190 nan 8.190 nan 0.000 0.451 168 I N 0.173 120.683 120.570 -0.100 0.000 2.264 168 I HA -0.271 3.900 4.170 0.001 0.000 0.248 168 I C 2.619 178.660 176.117 -0.127 0.000 1.111 168 I CA 1.947 63.142 61.300 -0.174 0.000 1.382 168 I CB -0.365 37.540 38.000 -0.159 0.000 1.060 168 I HN 0.491 nan 8.210 nan 0.000 0.418 169 E N 0.804 120.964 120.200 -0.066 0.000 2.072 169 E HA -0.256 4.095 4.350 0.001 0.000 0.191 169 E C 2.127 178.678 176.600 -0.081 0.000 0.985 169 E CA 1.083 57.446 56.400 -0.062 0.000 0.801 169 E CB 0.044 29.730 29.700 -0.023 0.000 0.750 169 E HN 0.450 nan 8.360 nan 0.000 0.452 170 Q N 0.285 120.057 119.800 -0.046 0.000 2.167 170 Q HA -0.092 4.248 4.340 0.001 0.000 0.202 170 Q C 2.362 178.329 176.000 -0.055 0.000 0.970 170 Q CA 0.897 56.697 55.803 -0.005 0.000 0.855 170 Q CB -0.053 28.711 28.738 0.044 0.000 0.911 170 Q HN 0.493 nan 8.270 nan 0.000 0.438 171 I N 0.496 121.002 120.570 -0.106 0.000 2.252 171 I HA -0.278 3.892 4.170 0.001 0.000 0.245 171 I C 2.092 178.105 176.117 -0.173 0.000 1.102 171 I CA 1.172 62.387 61.300 -0.143 0.000 1.385 171 I CB -0.120 37.751 38.000 -0.214 0.000 1.064 171 I HN 0.128 nan 8.210 nan 0.000 0.414 172 K N 0.263 120.557 120.400 -0.177 0.000 2.097 172 K HA -0.117 4.204 4.320 0.001 0.000 0.205 172 K C 2.047 178.510 176.600 -0.228 0.000 1.050 172 K CA 1.984 58.159 56.287 -0.187 0.000 0.938 172 K CB -0.230 32.172 32.500 -0.162 0.000 0.718 172 K HN 0.457 nan 8.250 nan 0.000 0.442 173 T N -2.083 112.299 114.554 -0.286 0.000 3.044 173 T HA 0.010 4.360 4.350 0.001 0.000 0.255 173 T C 0.655 174.936 174.700 -0.697 0.000 1.073 173 T CA 0.362 62.169 62.100 -0.488 0.000 1.125 173 T CB 0.113 68.626 68.868 -0.593 0.000 0.908 173 T HN 0.085 nan 8.240 nan 0.000 0.480 174 H N 1.074 120.075 119.070 -0.115 0.000 2.597 174 H HA 0.286 4.843 4.556 0.001 0.000 0.225 174 H C -2.190 173.051 175.328 -0.145 0.000 1.422 174 H CA -1.895 54.087 56.048 -0.110 0.000 1.335 174 H CB 1.061 30.790 29.762 -0.055 0.000 1.783 174 H HN 0.249 nan 8.280 nan 0.000 0.513 175 P HA -0.183 nan 4.420 nan 0.000 0.219 175 P C 0.618 177.810 177.300 -0.180 0.000 1.146 175 P CA 1.194 64.135 63.100 -0.265 0.000 0.808 175 P CB 0.159 31.578 31.700 -0.469 0.000 0.779 176 Y N -0.056 120.216 120.300 -0.047 0.000 2.470 176 Y HA 0.242 4.793 4.550 0.001 0.000 0.302 176 Y C 1.461 177.333 175.900 -0.046 0.000 1.194 176 Y CA -1.047 57.003 58.100 -0.083 0.000 1.271 176 Y CB -1.087 37.335 38.460 -0.062 0.000 1.092 176 Y HN -0.079 nan 8.280 nan 0.000 0.513 177 S N 0.640 116.406 115.700 0.109 0.000 2.548 177 S HA 0.219 4.689 4.470 0.001 0.000 0.277 177 S C 1.088 175.739 174.600 0.084 0.000 1.315 177 S CA -0.509 57.736 58.200 0.075 0.000 1.050 177 S CB 0.607 63.844 63.200 0.062 0.000 0.918 177 S HN 0.502 nan 8.310 nan 0.000 0.497 178 R N 2.912 123.456 120.500 0.073 0.000 2.426 178 R HA 0.280 4.621 4.340 0.001 0.000 0.263 178 R C 0.607 176.946 176.300 0.065 0.000 0.961 178 R CA 0.268 56.425 56.100 0.095 0.000 1.086 178 R CB 0.278 30.627 30.300 0.081 0.000 1.186 178 R HN 0.567 nan 8.270 nan 0.000 0.537 179 A N 0.576 123.425 122.820 0.048 0.000 2.610 179 A HA 0.254 4.575 4.320 0.001 0.000 0.291 179 A C 0.286 177.887 177.584 0.028 0.000 1.116 179 A CA -0.420 51.629 52.037 0.020 0.000 0.963 179 A CB 0.318 19.313 19.000 -0.008 0.000 1.220 179 A HN 0.176 nan 8.150 nan 0.000 0.530 180 L N 1.705 122.975 121.223 0.079 0.000 2.376 180 L HA 0.291 4.631 4.340 0.001 0.000 0.250 180 L C -0.599 176.338 176.870 0.112 0.000 1.335 180 L CA 0.534 55.450 54.840 0.126 0.000 1.214 180 L CB -0.812 41.378 42.059 0.219 0.000 1.395 180 L HN 0.354 nan 8.230 nan 0.000 0.424 181 I N 0.783 121.351 120.570 -0.003 0.000 2.530 181 I HA 0.450 4.620 4.170 0.001 0.000 0.297 181 I C -0.453 175.532 176.117 -0.219 0.000 1.011 181 I CA -0.824 60.407 61.300 -0.114 0.000 1.107 181 I CB 2.682 40.620 38.000 -0.104 0.000 1.285 181 I HN -0.098 nan 8.210 nan 0.000 0.436 182 V N 4.232 123.880 119.914 -0.443 0.000 2.483 182 V HA 0.331 4.451 4.120 0.001 0.000 0.297 182 V C -0.223 175.624 176.094 -0.413 0.000 1.027 182 V CA -0.427 61.559 62.300 -0.524 0.000 0.855 182 V CB 1.849 33.118 31.823 -0.924 0.000 0.995 182 V HN 0.779 nan 8.190 nan 0.000 0.424 183 S N 3.264 118.867 115.700 -0.163 0.000 2.509 183 S HA 0.749 5.219 4.470 0.001 0.000 0.297 183 S C 0.673 175.512 174.600 0.398 0.000 1.118 183 S CA 0.248 58.496 58.200 0.080 0.000 1.074 183 S CB 1.836 65.059 63.200 0.038 0.000 1.038 183 S HN 0.990 nan 8.310 nan 0.000 0.498 184 A N 4.251 127.404 122.820 0.555 0.000 2.431 184 A HA 0.281 4.601 4.320 0.001 0.000 0.239 184 A C 0.052 177.954 177.584 0.529 0.000 1.230 184 A CA -0.503 51.914 52.037 0.632 0.000 0.928 184 A CB 0.109 19.534 19.000 0.710 0.000 1.006 184 A HN 0.818 nan 8.150 nan 0.000 0.520 185 W N 1.860 123.393 121.300 0.388 0.000 2.308 185 W HA 0.414 5.074 4.660 0.001 0.000 0.311 185 W C -1.174 175.569 176.519 0.372 0.000 1.088 185 W CA -0.604 56.911 57.345 0.284 0.000 1.309 185 W CB 0.738 30.331 29.460 0.222 0.000 1.229 185 W HN 0.188 nan 8.180 nan 0.000 0.427 186 N N 7.638 126.262 118.700 -0.126 0.000 2.518 186 N HA 0.245 4.986 4.740 0.001 0.000 0.254 186 N C -1.901 173.466 175.510 -0.239 0.000 0.979 186 N CA -2.003 51.001 53.050 -0.076 0.000 0.930 186 N CB 1.976 40.185 38.487 -0.463 0.000 1.152 186 N HN 0.084 nan 8.380 nan 0.000 0.505 187 P HA -0.169 nan 4.420 nan 0.000 0.218 187 P C 0.748 178.020 177.300 -0.047 0.000 1.146 187 P CA 1.316 64.428 63.100 0.020 0.000 0.813 187 P CB 0.312 32.117 31.700 0.176 0.000 0.778 188 E N -1.303 118.863 120.200 -0.056 0.000 2.371 188 E HA -0.103 4.247 4.350 0.001 0.000 0.194 188 E C 0.899 177.422 176.600 -0.127 0.000 1.012 188 E CA 0.744 57.103 56.400 -0.068 0.000 0.860 188 E CB -0.478 29.197 29.700 -0.042 0.000 0.811 188 E HN 0.187 nan 8.360 nan 0.000 0.502 189 D N 0.814 121.091 120.400 -0.205 0.000 2.323 189 D HA -0.002 4.638 4.640 0.001 0.000 0.218 189 D C 2.155 178.306 176.300 -0.248 0.000 0.973 189 D CA 0.440 54.301 54.000 -0.232 0.000 0.890 189 D CB 0.124 40.745 40.800 -0.299 0.000 1.011 189 D HN 0.051 nan 8.370 nan 0.000 0.499 190 V N 2.279 121.985 119.914 -0.347 0.000 2.317 190 V HA -0.219 3.901 4.120 0.001 0.000 0.251 190 V C -0.529 175.451 176.094 -0.190 0.000 1.065 190 V CA 1.886 63.946 62.300 -0.399 0.000 1.049 190 V CB -1.568 29.838 31.823 -0.696 0.000 0.651 190 V HN 0.162 nan 8.190 nan 0.000 0.450 191 P HA -0.073 nan 4.420 nan 0.000 0.218 191 P C 0.708 177.986 177.300 -0.037 0.000 1.148 191 P CA 1.627 64.704 63.100 -0.040 0.000 0.822 191 P CB -0.152 31.535 31.700 -0.021 0.000 0.784 192 T N -3.700 110.817 114.554 -0.062 0.000 3.390 192 T HA 0.643 4.993 4.350 0.001 0.000 0.351 192 T C -0.265 174.398 174.700 -0.061 0.000 1.759 192 T CA -0.347 61.727 62.100 -0.043 0.000 1.561 192 T CB -0.425 68.422 68.868 -0.036 0.000 1.011 192 T HN -0.161 nan 8.240 nan 0.000 0.689 193 M N 1.306 120.870 119.600 -0.061 0.000 2.386 193 M HA 0.634 5.114 4.480 0.001 0.000 0.293 193 M C 1.117 177.407 176.300 -0.018 0.000 1.120 193 M CA -0.891 54.364 55.300 -0.075 0.000 0.909 193 M CB 2.174 34.680 32.600 -0.157 0.000 1.661 193 M HN 0.417 nan 8.290 nan 0.000 0.452 194 A N 3.571 126.402 122.820 0.018 0.000 1.883 194 A HA 0.009 4.330 4.320 0.001 0.000 0.217 194 A C 0.566 178.202 177.584 0.086 0.000 1.186 194 A CA 1.271 53.380 52.037 0.119 0.000 0.624 194 A CB 0.130 19.286 19.000 0.260 0.000 0.822 194 A HN 0.601 nan 8.150 nan 0.000 0.444 195 L N 0.464 121.639 121.223 -0.080 0.000 2.568 195 L HA 0.342 4.683 4.340 0.001 0.000 0.262 195 L C -2.930 173.880 176.870 -0.099 0.000 0.980 195 L CA -1.722 53.074 54.840 -0.073 0.000 0.882 195 L CB 1.786 43.713 42.059 -0.220 0.000 1.198 195 L HN 0.072 nan 8.230 nan 0.000 0.425 196 P HA 0.224 nan 4.420 nan 0.000 0.268 196 P C -2.583 174.755 177.300 0.064 0.000 1.205 196 P CA -1.046 62.000 63.100 -0.091 0.000 0.771 196 P CB -0.349 31.300 31.700 -0.086 0.000 0.858 197 P HA -0.087 nan 4.420 nan 0.000 0.259 197 P C 0.697 178.232 177.300 0.392 0.000 1.155 197 P CA 0.386 63.611 63.100 0.209 0.000 0.759 197 P CB -0.032 31.820 31.700 0.252 0.000 0.753 198 C N 1.873 121.360 119.300 0.313 0.000 2.486 198 C HA -0.050 4.410 4.460 0.001 0.000 0.279 198 C C 1.118 176.176 174.990 0.114 0.000 1.302 198 C CA 0.576 59.679 59.018 0.141 0.000 1.720 198 C CB -1.537 26.160 27.740 -0.071 0.000 2.030 198 C HN 0.655 nan 8.230 nan 0.000 0.490 199 H N 0.876 120.258 119.070 0.520 0.000 2.982 199 H HA 0.146 4.702 4.556 0.001 0.000 0.261 199 H C 1.290 176.936 175.328 0.531 0.000 1.603 199 H CA -0.160 56.129 56.048 0.402 0.000 1.398 199 H CB 0.258 30.212 29.762 0.321 0.000 1.693 199 H HN 0.232 nan 8.280 nan 0.000 0.535 200 T N 2.035 116.895 114.554 0.510 0.000 2.652 200 T HA -0.128 4.222 4.350 0.001 0.000 0.267 200 T C 0.438 175.409 174.700 0.453 0.000 1.039 200 T CA 1.372 63.778 62.100 0.511 0.000 1.153 200 T CB -0.085 69.019 68.868 0.393 0.000 0.863 200 T HN 0.414 nan 8.240 nan 0.000 0.428 201 L N -1.501 119.941 121.223 0.365 0.000 2.710 201 L HA 0.682 5.022 4.340 0.001 0.000 0.260 201 L C -1.643 175.351 176.870 0.206 0.000 0.993 201 L CA -1.792 53.180 54.840 0.220 0.000 0.877 201 L CB 1.214 43.323 42.059 0.083 0.000 1.461 201 L HN 0.255 nan 8.230 nan 0.000 0.413 202 Y N -1.148 119.124 120.300 -0.047 0.000 2.581 202 Y HA 0.867 5.417 4.550 0.001 0.000 0.345 202 Y C -0.907 174.865 175.900 -0.212 0.000 1.036 202 Y CA -0.940 57.059 58.100 -0.169 0.000 1.042 202 Y CB 1.702 40.005 38.460 -0.263 0.000 1.289 202 Y HN 0.968 nan 8.280 nan 0.000 0.471 203 Q N 1.927 121.672 119.800 -0.092 0.000 2.323 203 Q HA 0.541 4.881 4.340 0.001 0.000 0.271 203 Q C -2.140 173.797 176.000 -0.105 0.000 1.048 203 Q CA -0.659 55.088 55.803 -0.093 0.000 0.792 203 Q CB 1.763 30.491 28.738 -0.016 0.000 1.280 203 Q HN 0.724 nan 8.270 nan 0.000 0.441 204 F N 2.187 122.225 119.950 0.146 0.000 2.380 204 F HA 0.541 5.069 4.527 0.001 0.000 0.321 204 F C -0.549 175.384 175.800 0.221 0.000 1.103 204 F CA -0.292 57.808 58.000 0.167 0.000 1.067 204 F CB 1.066 40.136 39.000 0.117 0.000 1.265 204 F HN 0.521 nan 8.300 nan 0.000 0.517 205 Y N 0.632 121.090 120.300 0.263 0.000 2.390 205 Y HA 0.580 5.131 4.550 0.001 0.000 0.324 205 Y C -1.998 173.994 175.900 0.154 0.000 1.151 205 Y CA -1.034 57.166 58.100 0.167 0.000 1.053 205 Y CB 1.128 39.655 38.460 0.111 0.000 1.277 205 Y HN 0.340 nan 8.280 nan 0.000 0.432 206 V N 6.385 126.163 119.914 -0.226 0.000 2.459 206 V HA 0.551 4.671 4.120 0.001 0.000 0.295 206 V C -1.074 174.888 176.094 -0.220 0.000 1.029 206 V CA -0.523 61.696 62.300 -0.134 0.000 0.874 206 V CB 1.702 33.462 31.823 -0.106 0.000 0.985 206 V HN 0.805 nan 8.190 nan 0.000 0.438 207 N N 0.756 119.448 118.700 -0.014 0.000 2.431 207 N HA 0.404 5.144 4.740 0.001 0.000 0.275 207 N C -0.894 174.678 175.510 0.103 0.000 1.091 207 N CA -0.810 52.276 53.050 0.061 0.000 0.922 207 N CB 1.865 40.412 38.487 0.100 0.000 1.666 207 N HN 0.524 nan 8.380 nan 0.000 0.484 208 D N 1.422 121.887 120.400 0.108 0.000 2.811 208 D HA -0.122 4.518 4.640 0.001 0.000 0.231 208 D C 1.086 177.425 176.300 0.065 0.000 1.157 208 D CA 1.879 55.928 54.000 0.081 0.000 0.716 208 D CB -1.246 39.595 40.800 0.067 0.000 1.077 208 D HN 1.205 nan 8.370 nan 0.000 0.428 209 G N -0.852 107.984 108.800 0.059 0.000 2.148 209 G HA2 -0.394 3.567 3.960 0.001 0.000 0.254 209 G HA3 -0.394 3.567 3.960 0.001 0.000 0.254 209 G C 0.191 175.107 174.900 0.027 0.000 0.981 209 G CA 0.655 45.769 45.100 0.024 0.000 0.670 209 G HN 0.480 nan 8.290 nan 0.000 0.528 210 K N -0.667 119.764 120.400 0.051 0.000 2.207 210 K HA 0.734 5.054 4.320 0.001 0.000 0.255 210 K C -0.455 176.196 176.600 0.084 0.000 0.941 210 K CA -1.004 55.321 56.287 0.064 0.000 0.825 210 K CB 2.236 34.787 32.500 0.084 0.000 1.119 210 K HN 0.141 nan 8.250 nan 0.000 0.430 211 L N 1.216 122.489 121.223 0.084 0.000 2.295 211 L HA 0.486 4.826 4.340 0.001 0.000 0.285 211 L C -0.975 176.005 176.870 0.183 0.000 1.035 211 L CA 0.375 55.293 54.840 0.130 0.000 0.806 211 L CB 1.655 43.769 42.059 0.092 0.000 1.214 211 L HN 0.553 nan 8.230 nan 0.000 0.426 212 S N 4.735 120.596 115.700 0.268 0.000 2.632 212 S HA 0.789 5.260 4.470 0.001 0.000 0.289 212 S C -1.372 173.388 174.600 0.267 0.000 1.115 212 S CA -0.637 57.710 58.200 0.245 0.000 0.889 212 S CB 1.909 65.239 63.200 0.216 0.000 1.116 212 S HN 0.740 nan 8.310 nan 0.000 0.486 213 L N 1.655 122.989 121.223 0.185 0.000 2.445 213 L HA 0.593 4.933 4.340 0.001 0.000 0.262 213 L C -1.404 175.487 176.870 0.034 0.000 0.974 213 L CA -0.324 54.557 54.840 0.069 0.000 0.822 213 L CB 2.018 44.085 42.059 0.014 0.000 1.339 213 L HN 0.719 nan 8.230 nan 0.000 0.409 214 Q N 4.329 124.099 119.800 -0.051 0.000 2.333 214 Q HA 0.495 4.835 4.340 0.001 0.000 0.267 214 Q C -2.015 173.936 176.000 -0.083 0.000 1.012 214 Q CA -0.714 55.022 55.803 -0.112 0.000 0.824 214 Q CB 2.238 30.912 28.738 -0.107 0.000 1.290 214 Q HN 0.689 nan 8.270 nan 0.000 0.449 215 L N 5.097 126.223 121.223 -0.162 0.000 2.341 215 L HA 0.456 4.797 4.340 0.001 0.000 0.278 215 L C -1.911 174.901 176.870 -0.096 0.000 1.005 215 L CA -0.651 54.090 54.840 -0.166 0.000 0.818 215 L CB 1.406 43.213 42.059 -0.420 0.000 1.259 215 L HN 0.860 nan 8.230 nan 0.000 0.418 216 Y N 4.655 124.908 120.300 -0.078 0.000 2.417 216 Y HA 0.322 4.872 4.550 0.001 0.000 0.336 216 Y C -0.178 175.743 175.900 0.035 0.000 0.961 216 Y CA -0.302 57.770 58.100 -0.046 0.000 1.215 216 Y CB 0.960 39.400 38.460 -0.034 0.000 1.120 216 Y HN 0.662 nan 8.280 nan 0.000 0.499 217 Q N 6.612 126.180 119.800 -0.387 0.000 2.372 217 Q HA 0.259 4.599 4.340 0.001 0.000 0.259 217 Q C 0.907 176.765 176.000 -0.237 0.000 0.993 217 Q CA -0.658 55.077 55.803 -0.112 0.000 0.854 217 Q CB 0.886 29.693 28.738 0.115 0.000 1.231 217 Q HN 0.964 nan 8.270 nan 0.000 0.462 218 R N 1.520 122.000 120.500 -0.033 0.000 2.115 218 R HA 0.047 4.387 4.340 0.001 0.000 0.230 218 R C 0.362 176.768 176.300 0.176 0.000 1.111 218 R CA 0.836 56.985 56.100 0.082 0.000 0.976 218 R CB 0.171 30.593 30.300 0.204 0.000 0.870 218 R HN 0.318 nan 8.270 nan 0.000 0.445 219 S N -0.608 115.219 115.700 0.212 0.000 2.548 219 S HA 0.707 5.178 4.470 0.001 0.000 0.276 219 S C -1.703 173.068 174.600 0.286 0.000 1.129 219 S CA -0.332 58.041 58.200 0.287 0.000 0.931 219 S CB 2.056 65.437 63.200 0.302 0.000 1.068 219 S HN 0.477 nan 8.310 nan 0.000 0.480 220 A N 2.797 125.762 122.820 0.242 0.000 2.520 220 A HA 0.604 4.925 4.320 0.001 0.000 0.298 220 A C -1.495 175.932 177.584 -0.261 0.000 1.051 220 A CA -0.607 51.510 52.037 0.134 0.000 0.690 220 A CB 1.610 20.793 19.000 0.304 0.000 1.281 220 A HN 0.721 nan 8.150 nan 0.000 0.402 221 D N 3.516 123.849 120.400 -0.113 0.000 2.456 221 D HA 0.211 4.852 4.640 0.001 0.000 0.219 221 D C 1.252 177.567 176.300 0.026 0.000 1.126 221 D CA -0.468 53.451 54.000 -0.134 0.000 0.890 221 D CB 0.293 41.194 40.800 0.168 0.000 1.025 221 D HN 0.350 nan 8.370 nan 0.000 0.511 222 I N 3.336 123.871 120.570 -0.058 0.000 2.103 222 I HA -0.332 3.839 4.170 0.001 0.000 0.241 222 I C 2.033 178.309 176.117 0.264 0.000 1.036 222 I CA 1.373 62.697 61.300 0.041 0.000 1.300 222 I CB -1.175 36.788 38.000 -0.061 0.000 1.010 222 I HN 0.404 nan 8.210 nan 0.000 0.406 223 F N 1.039 121.057 119.950 0.114 0.000 2.060 223 F HA -0.139 4.389 4.527 0.001 0.000 0.295 223 F C 2.433 178.280 175.800 0.078 0.000 1.120 223 F CA 1.662 59.719 58.000 0.095 0.000 1.205 223 F CB -0.278 38.669 39.000 -0.089 0.000 0.986 223 F HN -0.125 nan 8.300 nan 0.000 0.470 224 L N -1.136 120.112 121.223 0.041 0.000 2.145 224 L HA 0.106 4.447 4.340 0.001 0.000 0.201 224 L C 2.639 179.577 176.870 0.112 0.000 1.075 224 L CA 1.062 55.898 54.840 -0.007 0.000 0.773 224 L CB -1.336 40.765 42.059 0.070 0.000 0.936 224 L HN 0.276 nan 8.230 nan 0.000 0.451 225 G N -0.375 108.523 108.800 0.163 0.000 2.417 225 G HA2 -0.108 3.853 3.960 0.001 0.000 0.212 225 G HA3 -0.108 3.853 3.960 0.001 0.000 0.212 225 G C 1.583 176.686 174.900 0.338 0.000 1.187 225 G CA 0.558 45.795 45.100 0.228 0.000 0.804 225 G HN 0.074 nan 8.290 nan 0.000 0.534 226 V N 2.809 122.918 119.914 0.325 0.000 2.278 226 V HA -0.173 3.947 4.120 0.001 0.000 0.251 226 V C 0.493 176.755 176.094 0.280 0.000 1.062 226 V CA 2.532 65.075 62.300 0.405 0.000 1.038 226 V CB -1.281 30.811 31.823 0.449 0.000 0.646 226 V HN 0.343 nan 8.190 nan 0.000 0.447 227 P HA -0.180 nan 4.420 nan 0.000 0.216 227 P C 1.593 178.848 177.300 -0.076 0.000 1.150 227 P CA 1.778 64.771 63.100 -0.178 0.000 0.837 227 P CB -0.143 31.354 31.700 -0.338 0.000 0.786 228 F N 0.723 120.677 119.950 0.006 0.000 2.128 228 F HA -0.054 4.474 4.527 0.001 0.000 0.295 228 F C 2.330 178.177 175.800 0.079 0.000 1.100 228 F CA 1.424 59.450 58.000 0.043 0.000 1.260 228 F CB -1.543 37.500 39.000 0.072 0.000 1.009 228 F HN -0.084 nan 8.300 nan 0.000 0.476 229 N N 0.526 119.461 118.700 0.391 0.000 2.137 229 N HA -0.210 4.530 4.740 0.001 0.000 0.190 229 N C 1.849 177.486 175.510 0.212 0.000 1.017 229 N CA 1.460 54.724 53.050 0.358 0.000 0.859 229 N CB -0.281 38.560 38.487 0.590 0.000 1.002 229 N HN 0.224 nan 8.380 nan 0.000 0.428 230 I N 1.044 121.729 120.570 0.191 0.000 2.202 230 I HA -0.222 3.948 4.170 0.001 0.000 0.242 230 I C 2.558 178.455 176.117 -0.367 0.000 1.091 230 I CA 0.803 62.091 61.300 -0.020 0.000 1.368 230 I CB -0.398 37.567 38.000 -0.057 0.000 1.058 230 I HN 0.159 nan 8.210 nan 0.000 0.410 231 A N 0.337 123.010 122.820 -0.244 0.000 1.877 231 A HA -0.204 4.117 4.320 0.001 0.000 0.216 231 A C 2.497 180.038 177.584 -0.072 0.000 1.186 231 A CA 2.259 54.177 52.037 -0.199 0.000 0.620 231 A CB -0.812 18.191 19.000 0.004 0.000 0.822 231 A HN 0.394 nan 8.150 nan 0.000 0.443 232 S N -1.196 114.458 115.700 -0.076 0.000 2.359 232 S HA -0.194 4.277 4.470 0.001 0.000 0.224 232 S C 1.815 176.177 174.600 -0.397 0.000 1.035 232 S CA 1.856 59.953 58.200 -0.172 0.000 1.018 232 S CB -0.594 62.502 63.200 -0.175 0.000 0.876 232 S HN 0.684 nan 8.310 nan 0.000 0.448 233 Y N 1.189 121.232 120.300 -0.427 0.000 2.395 233 Y HA 0.184 4.734 4.550 0.001 0.000 0.293 233 Y C 2.503 177.988 175.900 -0.693 0.000 1.123 233 Y CA 0.383 58.116 58.100 -0.612 0.000 1.227 233 Y CB -0.488 37.517 38.460 -0.757 0.000 1.012 233 Y HN 0.266 nan 8.280 nan 0.000 0.552 234 A N -0.342 122.056 122.820 -0.703 0.000 1.929 234 A HA -0.131 4.190 4.320 0.001 0.000 0.216 234 A C 2.084 179.744 177.584 0.126 0.000 1.176 234 A CA 1.282 53.058 52.037 -0.435 0.000 0.628 234 A CB -0.830 17.741 19.000 -0.715 0.000 0.816 234 A HN 0.407 nan 8.150 nan 0.000 0.444 235 L N -0.401 120.937 121.223 0.193 0.000 2.027 235 L HA -0.048 4.292 4.340 0.001 0.000 0.206 235 L C 2.234 179.191 176.870 0.144 0.000 1.074 235 L CA 1.549 56.578 54.840 0.314 0.000 0.745 235 L CB -0.489 41.713 42.059 0.238 0.000 0.898 235 L HN 0.423 nan 8.230 nan 0.000 0.433 236 L N -1.017 120.205 121.223 -0.001 0.000 2.013 236 L HA -0.288 4.052 4.340 0.001 0.000 0.212 236 L C 2.316 179.247 176.870 0.102 0.000 1.073 236 L CA 2.205 57.041 54.840 -0.007 0.000 0.753 236 L CB -0.603 41.355 42.059 -0.169 0.000 0.890 236 L HN 0.372 nan 8.230 nan 0.000 0.432 237 T N -1.779 112.847 114.554 0.120 0.000 2.684 237 T HA -0.246 4.105 4.350 0.001 0.000 0.267 237 T C 1.727 176.502 174.700 0.125 0.000 1.036 237 T CA 1.378 63.586 62.100 0.179 0.000 1.148 237 T CB -0.437 68.506 68.868 0.125 0.000 0.863 237 T HN 0.471 nan 8.240 nan 0.000 0.436 238 H N 0.659 119.791 119.070 0.104 0.000 2.321 238 H HA 0.047 4.604 4.556 0.001 0.000 0.300 238 H C 2.442 177.792 175.328 0.035 0.000 1.087 238 H CA 1.204 57.306 56.048 0.090 0.000 1.319 238 H CB -0.363 29.461 29.762 0.103 0.000 1.379 238 H HN 0.279 nan 8.280 nan 0.000 0.501 239 L N 0.121 121.404 121.223 0.100 0.000 1.989 239 L HA -0.184 4.156 4.340 0.001 0.000 0.211 239 L C 2.776 179.601 176.870 -0.076 0.000 1.071 239 L CA 0.925 55.715 54.840 -0.083 0.000 0.749 239 L CB -0.521 41.429 42.059 -0.182 0.000 0.890 239 L HN 0.058 nan 8.230 nan 0.000 0.431 240 V N 0.081 119.960 119.914 -0.057 0.000 2.392 240 V HA -0.317 3.804 4.120 0.001 0.000 0.249 240 V C 2.741 178.772 176.094 -0.105 0.000 1.059 240 V CA 1.816 64.032 62.300 -0.140 0.000 1.051 240 V CB -1.002 30.693 31.823 -0.213 0.000 0.658 240 V HN 0.503 nan 8.190 nan 0.000 0.455 241 A N -0.353 122.457 122.820 -0.018 0.000 1.877 241 A HA -0.307 4.013 4.320 0.001 0.000 0.216 241 A C 2.113 179.714 177.584 0.029 0.000 1.186 241 A CA 2.287 54.322 52.037 -0.003 0.000 0.620 241 A CB -0.901 18.108 19.000 0.014 0.000 0.822 241 A HN 0.738 nan 8.150 nan 0.000 0.443 242 H N -0.309 118.745 119.070 -0.026 0.000 2.352 242 H HA -0.167 4.390 4.556 0.001 0.000 0.299 242 H C 2.005 177.354 175.328 0.035 0.000 1.097 242 H CA 2.179 58.234 56.048 0.011 0.000 1.311 242 H CB -0.072 29.675 29.762 -0.024 0.000 1.377 242 H HN 0.647 nan 8.280 nan 0.000 0.504 243 E N -0.793 119.390 120.200 -0.028 0.000 2.107 243 E HA -0.088 4.262 4.350 0.001 0.000 0.191 243 E C 1.203 177.728 176.600 -0.124 0.000 0.982 243 E CA 1.099 57.446 56.400 -0.089 0.000 0.809 243 E CB -0.081 29.517 29.700 -0.171 0.000 0.756 243 E HN 0.544 nan 8.360 nan 0.000 0.459 244 C N 1.022 120.243 119.300 -0.132 0.000 2.578 244 C HA 0.337 4.798 4.460 0.001 0.000 0.285 244 C C 1.275 176.191 174.990 -0.123 0.000 1.297 244 C CA 0.263 59.196 59.018 -0.142 0.000 1.690 244 C CB -1.205 26.438 27.740 -0.161 0.000 1.773 244 C HN 0.666 nan 8.230 nan 0.000 0.594 245 G N 1.289 110.021 108.800 -0.113 0.000 2.323 245 G HA2 -0.252 3.709 3.960 0.001 0.000 0.292 245 G HA3 -0.252 3.709 3.960 0.001 0.000 0.292 245 G C -0.273 174.588 174.900 -0.064 0.000 1.040 245 G CA 0.280 45.321 45.100 -0.097 0.000 0.942 245 G HN 0.583 nan 8.290 nan 0.000 0.506 246 L N -1.192 120.006 121.223 -0.043 0.000 2.301 246 L HA 0.684 5.024 4.340 0.001 0.000 0.264 246 L C 0.269 177.143 176.870 0.007 0.000 1.016 246 L CA -1.352 53.473 54.840 -0.024 0.000 0.821 246 L CB 1.374 43.412 42.059 -0.036 0.000 1.346 246 L HN -0.017 nan 8.230 nan 0.000 0.429 247 E N 0.724 120.934 120.200 0.015 0.000 2.280 247 E HA 0.353 4.704 4.350 0.001 0.000 0.264 247 E C -0.819 175.788 176.600 0.013 0.000 1.064 247 E CA -0.535 55.882 56.400 0.028 0.000 0.900 247 E CB 2.254 31.976 29.700 0.036 0.000 1.123 247 E HN 0.343 nan 8.360 nan 0.000 0.418 248 V N -0.879 119.026 119.914 -0.015 0.000 2.649 248 V HA 0.638 4.758 4.120 0.001 0.000 0.292 248 V C 0.643 176.743 176.094 0.011 0.000 1.055 248 V CA 0.075 62.337 62.300 -0.063 0.000 1.023 248 V CB 1.045 32.700 31.823 -0.280 0.000 0.992 248 V HN 0.724 nan 8.190 nan 0.000 0.480 249 G N 3.639 112.468 108.800 0.048 0.000 2.968 249 G HA2 0.487 4.447 3.960 0.001 0.000 0.206 249 G HA3 0.487 4.447 3.960 0.001 0.000 0.206 249 G C -0.141 174.819 174.900 0.101 0.000 2.051 249 G CA -0.341 44.811 45.100 0.088 0.000 0.773 249 G HN 0.760 nan 8.290 nan 0.000 0.741 250 E N -0.998 119.276 120.200 0.124 0.000 2.336 250 E HA 0.485 4.835 4.350 0.001 0.000 0.267 250 E C -1.903 174.822 176.600 0.208 0.000 0.906 250 E CA -0.768 55.719 56.400 0.145 0.000 0.781 250 E CB 2.910 32.658 29.700 0.080 0.000 1.261 250 E HN 0.170 nan 8.360 nan 0.000 0.436 251 F N 2.619 122.635 119.950 0.110 0.000 2.402 251 F HA 0.481 5.008 4.527 0.001 0.000 0.355 251 F C -1.264 174.617 175.800 0.134 0.000 1.123 251 F CA -0.994 57.067 58.000 0.102 0.000 1.021 251 F CB 0.385 39.449 39.000 0.107 0.000 1.160 251 F HN 0.298 nan 8.300 nan 0.000 0.451 252 I N 6.517 126.753 120.570 -0.557 0.000 2.330 252 I HA 0.225 4.396 4.170 0.001 0.000 0.289 252 I C -0.656 174.972 176.117 -0.815 0.000 1.001 252 I CA -0.451 60.518 61.300 -0.551 0.000 1.193 252 I CB 1.148 38.979 38.000 -0.282 0.000 1.345 252 I HN 0.606 nan 8.210 nan 0.000 0.461 253 H N 4.969 123.544 119.070 -0.826 0.000 2.597 253 H HA 0.405 4.961 4.556 0.001 0.000 0.303 253 H C -0.788 174.186 175.328 -0.590 0.000 1.057 253 H CA -0.469 55.143 56.048 -0.726 0.000 1.261 253 H CB 0.863 30.351 29.762 -0.457 0.000 1.397 253 H HN 0.513 nan 8.280 nan 0.000 0.461 254 T N 5.670 120.010 114.554 -0.356 0.000 2.824 254 T HA 0.289 4.639 4.350 0.001 0.000 0.280 254 T C -0.806 173.546 174.700 -0.580 0.000 0.995 254 T CA -0.425 61.476 62.100 -0.332 0.000 1.009 254 T CB 0.563 69.357 68.868 -0.122 0.000 0.955 254 T HN 0.275 nan 8.240 nan 0.000 0.452 255 F N 0.435 120.252 119.950 -0.220 0.000 2.522 255 F HA 0.650 5.178 4.527 0.001 0.000 0.324 255 F C 1.142 176.719 175.800 -0.373 0.000 1.077 255 F CA -0.796 57.036 58.000 -0.279 0.000 0.944 255 F CB 1.660 40.574 39.000 -0.142 0.000 1.175 255 F HN 0.696 nan 8.300 nan 0.000 0.468 256 G N -0.157 108.562 108.800 -0.135 0.000 2.568 256 G HA2 -0.010 3.950 3.960 0.001 0.000 0.212 256 G HA3 -0.010 3.950 3.960 0.001 0.000 0.212 256 G C -0.581 174.434 174.900 0.192 0.000 1.821 256 G CA 0.032 45.096 45.100 -0.061 0.000 0.904 256 G HN 0.525 nan 8.290 nan 0.000 0.566 257 D N 1.666 122.281 120.400 0.358 0.000 2.380 257 D HA 0.488 5.129 4.640 0.001 0.000 0.230 257 D C -0.346 176.103 176.300 0.248 0.000 1.154 257 D CA -0.250 53.958 54.000 0.348 0.000 0.859 257 D CB 0.992 41.964 40.800 0.288 0.000 1.045 257 D HN 0.244 nan 8.370 nan 0.000 0.495 258 A N 5.418 128.292 122.820 0.090 0.000 2.249 258 A HA 0.475 4.795 4.320 0.001 0.000 0.314 258 A C -0.355 177.192 177.584 -0.063 0.000 1.290 258 A CA -0.642 51.315 52.037 -0.133 0.000 0.893 258 A CB 0.539 19.255 19.000 -0.473 0.000 1.165 258 A HN 0.731 nan 8.150 nan 0.000 0.530 259 H N 1.294 120.273 119.070 -0.150 0.000 2.821 259 H HA 0.729 5.285 4.556 0.001 0.000 0.373 259 H C -2.163 173.065 175.328 -0.166 0.000 1.165 259 H CA -1.250 54.684 56.048 -0.190 0.000 1.154 259 H CB 1.463 31.068 29.762 -0.262 0.000 1.765 259 H HN 0.503 nan 8.280 nan 0.000 0.549 260 L N 2.606 123.776 121.223 -0.088 0.000 2.333 260 L HA 0.355 4.696 4.340 0.001 0.000 0.280 260 L C -1.400 175.395 176.870 -0.124 0.000 1.004 260 L CA -0.656 54.167 54.840 -0.028 0.000 0.820 260 L CB 0.965 43.034 42.059 0.017 0.000 1.247 260 L HN 0.552 nan 8.230 nan 0.000 0.416 261 Y N 3.832 124.162 120.300 0.049 0.000 2.346 261 Y HA 0.137 4.688 4.550 0.001 0.000 0.330 261 Y C 1.439 177.165 175.900 -0.290 0.000 1.178 261 Y CA 0.039 58.047 58.100 -0.154 0.000 1.331 261 Y CB 1.116 39.413 38.460 -0.271 0.000 1.253 261 Y HN 0.473 nan 8.280 nan 0.000 0.529 262 V N 1.547 121.332 119.914 -0.216 0.000 2.469 262 V HA -0.340 3.780 4.120 0.001 0.000 0.251 262 V C 1.638 177.626 176.094 -0.176 0.000 1.064 262 V CA 2.043 64.179 62.300 -0.275 0.000 1.066 262 V CB -0.588 31.107 31.823 -0.214 0.000 0.667 262 V HN 0.878 nan 8.190 nan 0.000 0.461 263 N N -0.290 118.286 118.700 -0.206 0.000 2.471 263 N HA -0.093 4.647 4.740 0.001 0.000 0.205 263 N C 0.805 176.195 175.510 -0.201 0.000 1.251 263 N CA 0.753 53.682 53.050 -0.202 0.000 0.843 263 N CB -0.728 37.638 38.487 -0.202 0.000 1.044 263 N HN 0.718 nan 8.380 nan 0.000 0.461 264 H N -1.212 117.783 119.070 -0.125 0.000 3.233 264 H HA 0.312 4.869 4.556 0.001 0.000 0.263 264 H C 1.466 176.624 175.328 -0.284 0.000 1.168 264 H CA -0.431 55.443 56.048 -0.289 0.000 1.159 264 H CB 0.806 30.397 29.762 -0.286 0.000 1.593 264 H HN -0.022 nan 8.280 nan 0.000 0.580 265 L N 0.859 122.048 121.223 -0.056 0.000 1.971 265 L HA -0.245 4.095 4.340 0.001 0.000 0.215 265 L C 1.754 178.597 176.870 -0.045 0.000 1.072 265 L CA 1.526 56.344 54.840 -0.036 0.000 0.758 265 L CB -0.277 41.776 42.059 -0.010 0.000 0.889 265 L HN 0.357 nan 8.230 nan 0.000 0.433 266 D N -0.472 119.900 120.400 -0.046 0.000 2.149 266 D HA -0.201 4.439 4.640 0.001 0.000 0.198 266 D C 2.314 178.578 176.300 -0.060 0.000 0.990 266 D CA 1.193 55.172 54.000 -0.035 0.000 0.839 266 D CB -0.178 40.610 40.800 -0.020 0.000 0.948 266 D HN 0.357 nan 8.370 nan 0.000 0.460 267 Q N -0.060 119.651 119.800 -0.148 0.000 2.119 267 Q HA -0.064 4.277 4.340 0.001 0.000 0.201 267 Q C 2.102 178.015 176.000 -0.144 0.000 0.972 267 Q CA 0.526 56.200 55.803 -0.214 0.000 0.847 267 Q CB -0.097 28.321 28.738 -0.534 0.000 0.903 267 Q HN 0.221 nan 8.270 nan 0.000 0.433 268 I N 0.436 120.893 120.570 -0.189 0.000 2.439 268 I HA -0.189 3.982 4.170 0.001 0.000 0.251 268 I C 1.390 177.539 176.117 0.053 0.000 1.139 268 I CA 1.378 62.702 61.300 0.040 0.000 1.438 268 I CB 0.016 38.048 38.000 0.053 0.000 1.085 268 I HN 0.015 nan 8.210 nan 0.000 0.427 269 K N 0.408 120.815 120.400 0.012 0.000 2.057 269 K HA -0.237 4.084 4.320 0.001 0.000 0.207 269 K C 1.920 178.535 176.600 0.024 0.000 1.049 269 K CA 1.894 58.192 56.287 0.018 0.000 0.931 269 K CB -0.237 32.270 32.500 0.012 0.000 0.714 269 K HN 0.563 nan 8.250 nan 0.000 0.440 270 E N 1.029 121.245 120.200 0.026 0.000 2.150 270 E HA -0.242 4.109 4.350 0.001 0.000 0.193 270 E C 2.048 178.664 176.600 0.026 0.000 0.985 270 E CA 1.145 57.562 56.400 0.029 0.000 0.814 270 E CB -0.166 29.555 29.700 0.036 0.000 0.752 270 E HN 0.268 nan 8.360 nan 0.000 0.466 271 Q N 0.529 120.364 119.800 0.060 0.000 2.119 271 Q HA -0.066 4.275 4.340 0.001 0.000 0.201 271 Q C 2.057 178.059 176.000 0.003 0.000 0.972 271 Q CA 1.130 56.960 55.803 0.045 0.000 0.847 271 Q CB -0.059 28.778 28.738 0.164 0.000 0.903 271 Q HN 0.444 nan 8.270 nan 0.000 0.433 272 L N 0.841 122.082 121.223 0.029 0.000 2.633 272 L HA -0.071 4.270 4.340 0.001 0.000 0.235 272 L C 2.035 178.902 176.870 -0.004 0.000 1.163 272 L CA 0.861 55.709 54.840 0.015 0.000 0.859 272 L CB -0.143 41.926 42.059 0.017 0.000 0.973 272 L HN 0.285 nan 8.230 nan 0.000 0.451 273 S N -1.628 114.063 115.700 -0.015 0.000 2.535 273 S HA 0.123 4.593 4.470 0.001 0.000 0.214 273 S C 0.885 175.465 174.600 -0.032 0.000 0.980 273 S CA -0.532 57.662 58.200 -0.009 0.000 0.907 273 S CB 0.156 63.361 63.200 0.008 0.000 0.790 273 S HN 0.278 nan 8.310 nan 0.000 0.510 274 R N 1.449 121.877 120.500 -0.121 0.000 2.457 274 R HA 0.484 4.824 4.340 0.001 0.000 0.284 274 R C -0.725 175.488 176.300 -0.146 0.000 1.024 274 R CA -0.174 55.761 56.100 -0.276 0.000 1.025 274 R CB 0.857 30.657 30.300 -0.833 0.000 1.063 274 R HN 0.108 nan 8.270 nan 0.000 0.493 275 T N 4.548 119.110 114.554 0.013 0.000 2.744 275 T HA 0.248 4.598 4.350 0.001 0.000 0.291 275 T C -2.245 172.548 174.700 0.156 0.000 0.957 275 T CA -1.595 60.562 62.100 0.095 0.000 1.002 275 T CB 1.334 70.282 68.868 0.134 0.000 0.919 275 T HN 0.298 nan 8.240 nan 0.000 0.468 276 P HA 0.172 nan 4.420 nan 0.000 0.267 276 P C 0.042 177.431 177.300 0.148 0.000 1.201 276 P CA -0.145 63.032 63.100 0.128 0.000 0.775 276 P CB 0.661 32.422 31.700 0.103 0.000 0.854 277 R N 2.522 123.110 120.500 0.146 0.000 2.923 277 R HA 0.534 4.874 4.340 0.001 0.000 0.252 277 R C -2.365 173.984 176.300 0.082 0.000 1.130 277 R CA -2.184 53.976 56.100 0.100 0.000 1.043 277 R CB -0.196 30.146 30.300 0.071 0.000 1.205 277 R HN 0.284 nan 8.270 nan 0.000 0.495 278 P HA -0.060 nan 4.420 nan 0.000 0.264 278 P C -0.885 176.462 177.300 0.078 0.000 1.183 278 P CA 0.416 63.554 63.100 0.063 0.000 0.763 278 P CB 0.480 32.208 31.700 0.046 0.000 0.807 279 A N 6.003 128.877 122.820 0.089 0.000 2.386 279 A HA 0.416 4.736 4.320 0.001 0.000 0.248 279 A C -1.826 175.818 177.584 0.100 0.000 1.082 279 A CA -0.945 51.154 52.037 0.104 0.000 0.789 279 A CB -0.867 18.193 19.000 0.099 0.000 1.025 279 A HN 0.425 nan 8.150 nan 0.000 0.490 280 P HA 0.315 nan 4.420 nan 0.000 0.274 280 P C -0.393 176.926 177.300 0.031 0.000 1.256 280 P CA -0.048 63.094 63.100 0.069 0.000 0.795 280 P CB 0.701 32.428 31.700 0.045 0.000 1.038 281 T N 0.630 115.166 114.554 -0.030 0.000 2.885 281 T HA 0.486 4.837 4.350 0.001 0.000 0.285 281 T C -0.452 174.142 174.700 -0.176 0.000 1.019 281 T CA -0.348 61.726 62.100 -0.042 0.000 1.010 281 T CB 0.953 69.815 68.868 -0.010 0.000 1.022 281 T HN 0.231 nan 8.240 nan 0.000 0.466 282 L N 2.595 123.685 121.223 -0.221 0.000 2.329 282 L HA 0.581 4.922 4.340 0.001 0.000 0.279 282 L C -0.448 176.305 176.870 -0.196 0.000 1.014 282 L CA -0.271 54.344 54.840 -0.375 0.000 0.814 282 L CB 1.599 43.235 42.059 -0.706 0.000 1.257 282 L HN 0.603 nan 8.230 nan 0.000 0.424 283 Q N 4.487 124.190 119.800 -0.161 0.000 2.337 283 Q HA 0.606 4.946 4.340 0.001 0.000 0.270 283 Q C -1.898 174.048 176.000 -0.089 0.000 1.043 283 Q CA -0.664 55.088 55.803 -0.084 0.000 0.794 283 Q CB 1.724 30.426 28.738 -0.059 0.000 1.281 283 Q HN 0.717 nan 8.270 nan 0.000 0.446 284 L N 2.350 123.529 121.223 -0.072 0.000 2.330 284 L HA 0.442 4.782 4.340 0.001 0.000 0.271 284 L C 0.252 177.063 176.870 -0.098 0.000 1.013 284 L CA -1.084 53.688 54.840 -0.113 0.000 0.816 284 L CB 1.630 43.521 42.059 -0.281 0.000 1.287 284 L HN 0.668 nan 8.230 nan 0.000 0.435 285 N N 2.366 120.975 118.700 -0.151 0.000 2.417 285 N HA 0.005 4.746 4.740 0.001 0.000 0.272 285 N C -1.931 173.574 175.510 -0.009 0.000 1.304 285 N CA -0.880 52.082 53.050 -0.146 0.000 0.906 285 N CB 1.395 39.677 38.487 -0.342 0.000 1.135 285 N HN 0.327 nan 8.380 nan 0.000 0.483 286 P HA -0.070 nan 4.420 nan 0.000 0.218 286 P C 0.417 177.731 177.300 0.024 0.000 1.149 286 P CA 0.992 64.144 63.100 0.086 0.000 0.817 286 P CB 0.415 32.158 31.700 0.072 0.000 0.785 287 D N -0.587 119.817 120.400 0.006 0.000 2.110 287 D HA -0.035 4.606 4.640 0.001 0.000 0.202 287 D C 0.780 177.095 176.300 0.025 0.000 0.975 287 D CA 0.928 54.953 54.000 0.041 0.000 0.839 287 D CB -0.460 40.355 40.800 0.025 0.000 0.996 287 D HN 0.175 nan 8.370 nan 0.000 0.464 288 K N 0.660 121.043 120.400 -0.029 0.000 2.382 288 K HA 0.047 4.367 4.320 0.001 0.000 0.275 288 K C 0.639 177.306 176.600 0.111 0.000 1.009 288 K CA 0.307 56.634 56.287 0.067 0.000 0.970 288 K CB 0.893 33.339 32.500 -0.091 0.000 0.934 288 K HN 0.275 nan 8.250 nan 0.000 0.479 289 H N 0.106 119.386 119.070 0.350 0.000 3.583 289 H HA 0.046 4.602 4.556 0.001 0.000 0.251 289 H C -0.548 174.854 175.328 0.124 0.000 1.060 289 H CA -0.073 56.103 56.048 0.212 0.000 1.159 289 H CB 1.009 30.773 29.762 0.003 0.000 1.496 289 H HN 0.556 nan 8.280 nan 0.000 0.540 290 D N 3.154 123.707 120.400 0.254 0.000 2.435 290 D HA 0.054 4.694 4.640 0.001 0.000 0.230 290 D C 1.875 178.236 176.300 0.101 0.000 1.215 290 D CA -0.085 53.984 54.000 0.116 0.000 0.947 290 D CB 0.626 41.520 40.800 0.157 0.000 1.048 290 D HN 0.466 nan 8.370 nan 0.000 0.512 291 I N -1.971 118.446 120.570 -0.255 0.000 2.530 291 I HA -0.251 3.919 4.170 0.001 0.000 0.257 291 I C 1.279 177.363 176.117 -0.054 0.000 1.179 291 I CA 1.152 62.130 61.300 -0.536 0.000 1.440 291 I CB -0.321 37.275 38.000 -0.675 0.000 1.087 291 I HN -0.024 nan 8.210 nan 0.000 0.440 292 F N 1.890 121.899 119.950 0.099 0.000 2.365 292 F HA -0.070 4.457 4.527 0.001 0.000 0.300 292 F C 1.839 177.781 175.800 0.237 0.000 1.090 292 F CA 0.856 58.962 58.000 0.176 0.000 1.408 292 F CB -0.735 38.334 39.000 0.115 0.000 1.060 292 F HN 0.206 nan 8.300 nan 0.000 0.534 293 D N -1.138 119.500 120.400 0.397 0.000 2.340 293 D HA -0.003 4.637 4.640 0.001 0.000 0.217 293 D C 0.408 176.933 176.300 0.375 0.000 1.081 293 D CA 0.079 54.253 54.000 0.290 0.000 0.842 293 D CB -0.102 40.823 40.800 0.208 0.000 0.934 293 D HN -0.008 nan 8.370 nan 0.000 0.511 294 F N 1.661 121.729 119.950 0.196 0.000 2.545 294 F HA 0.135 4.662 4.527 0.001 0.000 0.348 294 F C 1.028 176.943 175.800 0.192 0.000 1.163 294 F CA -0.249 57.834 58.000 0.138 0.000 1.331 294 F CB 0.548 39.591 39.000 0.072 0.000 1.138 294 F HN -0.189 nan 8.300 nan 0.000 0.602 295 D N 1.120 121.585 120.400 0.108 0.000 2.523 295 D HA 0.279 4.919 4.640 0.001 0.000 0.236 295 D C 0.938 177.249 176.300 0.018 0.000 1.094 295 D CA -0.510 53.559 54.000 0.115 0.000 0.942 295 D CB 1.164 42.005 40.800 0.068 0.000 1.447 295 D HN 0.242 nan 8.370 nan 0.000 0.479 296 M N 1.142 120.760 119.600 0.031 0.000 2.124 296 M HA -0.209 4.271 4.480 0.001 0.000 0.253 296 M C 1.449 177.711 176.300 -0.063 0.000 1.077 296 M CA 1.877 57.157 55.300 -0.033 0.000 1.085 296 M CB -1.074 31.518 32.600 -0.012 0.000 1.320 296 M HN 0.539 nan 8.290 nan 0.000 0.404 297 K N -0.113 120.250 120.400 -0.062 0.000 2.442 297 K HA -0.122 4.199 4.320 0.001 0.000 0.198 297 K C 1.080 177.594 176.600 -0.143 0.000 1.044 297 K CA 0.678 56.914 56.287 -0.085 0.000 0.948 297 K CB -0.170 32.288 32.500 -0.070 0.000 0.762 297 K HN 0.413 nan 8.250 nan 0.000 0.472 298 D N 0.361 120.627 120.400 -0.224 0.000 2.355 298 D HA 0.044 4.685 4.640 0.001 0.000 0.218 298 D C 0.298 176.468 176.300 -0.217 0.000 1.004 298 D CA 0.685 54.452 54.000 -0.388 0.000 0.880 298 D CB 0.387 40.598 40.800 -0.981 0.000 0.911 298 D HN 0.185 nan 8.370 nan 0.000 0.528 299 I N 0.950 121.458 120.570 -0.103 0.000 2.410 299 I HA 0.220 4.390 4.170 0.001 0.000 0.286 299 I C -0.186 175.904 176.117 -0.046 0.000 1.009 299 I CA -0.865 60.406 61.300 -0.049 0.000 1.111 299 I CB 1.873 39.856 38.000 -0.029 0.000 1.262 299 I HN -0.395 nan 8.210 nan 0.000 0.443 300 K N 5.835 126.202 120.400 -0.055 0.000 2.270 300 K HA 0.651 4.971 4.320 0.001 0.000 0.255 300 K C -1.628 174.919 176.600 -0.088 0.000 0.936 300 K CA -0.545 55.715 56.287 -0.045 0.000 0.809 300 K CB 1.705 34.171 32.500 -0.058 0.000 1.131 300 K HN 0.434 nan 8.250 nan 0.000 0.427 301 L N 5.489 126.664 121.223 -0.080 0.000 2.313 301 L HA 0.567 4.908 4.340 0.001 0.000 0.283 301 L C -1.659 175.129 176.870 -0.136 0.000 1.013 301 L CA -0.330 54.363 54.840 -0.245 0.000 0.816 301 L CB 0.905 42.714 42.059 -0.418 0.000 1.236 301 L HN 0.671 nan 8.230 nan 0.000 0.419 302 L N 4.757 125.902 121.223 -0.131 0.000 2.333 302 L HA 0.547 4.888 4.340 0.001 0.000 0.269 302 L C 0.137 176.999 176.870 -0.014 0.000 1.010 302 L CA -1.098 53.710 54.840 -0.052 0.000 0.818 302 L CB 1.592 43.624 42.059 -0.044 0.000 1.306 302 L HN 0.658 nan 8.230 nan 0.000 0.430 303 N N 0.542 119.250 118.700 0.013 0.000 2.721 303 N HA -0.292 4.448 4.740 0.001 0.000 0.249 303 N C -0.872 174.681 175.510 0.072 0.000 1.072 303 N CA 0.777 53.843 53.050 0.027 0.000 0.710 303 N CB -1.581 36.916 38.487 0.018 0.000 0.993 303 N HN 0.514 nan 8.380 nan 0.000 0.547 304 Y N 1.285 121.544 120.300 -0.068 0.000 2.535 304 Y HA 0.376 4.927 4.550 0.001 0.000 0.349 304 Y C -0.145 175.728 175.900 -0.045 0.000 0.992 304 Y CA -1.510 56.547 58.100 -0.070 0.000 1.248 304 Y CB 0.395 38.788 38.460 -0.112 0.000 1.124 304 Y HN 0.019 nan 8.280 nan 0.000 0.520 305 D N 8.883 129.107 120.400 -0.293 0.000 2.460 305 D HA 0.316 4.956 4.640 0.001 0.000 0.268 305 D C -2.795 173.280 176.300 -0.374 0.000 1.153 305 D CA -1.948 51.870 54.000 -0.303 0.000 0.929 305 D CB 0.839 41.548 40.800 -0.151 0.000 1.015 305 D HN 0.290 nan 8.370 nan 0.000 0.502 306 P HA 0.230 nan 4.420 nan 0.000 0.281 306 P C -0.582 176.641 177.300 -0.128 0.000 1.281 306 P CA -0.521 62.369 63.100 -0.350 0.000 0.811 306 P CB 1.113 32.474 31.700 -0.564 0.000 1.154 307 Y N 0.100 120.324 120.300 -0.128 0.000 2.295 307 Y HA 0.237 4.788 4.550 0.001 0.000 0.331 307 Y C -1.225 174.644 175.900 -0.052 0.000 1.311 307 Y CA -1.591 56.471 58.100 -0.063 0.000 1.430 307 Y CB -0.570 37.877 38.460 -0.021 0.000 1.339 307 Y HN 0.311 nan 8.280 nan 0.000 0.552 308 P HA 0.070 nan 4.420 nan 0.000 0.270 308 P C -1.086 176.274 177.300 0.100 0.000 1.227 308 P CA -0.214 62.941 63.100 0.091 0.000 0.788 308 P CB 0.479 32.230 31.700 0.085 0.000 0.926 309 A N 1.874 124.741 122.820 0.078 0.000 2.386 309 A HA 0.441 4.762 4.320 0.001 0.000 0.248 309 A C 0.307 177.951 177.584 0.100 0.000 1.082 309 A CA -0.428 51.657 52.037 0.079 0.000 0.789 309 A CB -0.339 18.705 19.000 0.073 0.000 1.025 309 A HN 0.467 nan 8.150 nan 0.000 0.490 310 I N 1.495 122.138 120.570 0.121 0.000 2.406 310 I HA 0.251 4.422 4.170 0.001 0.000 0.290 310 I C -0.078 176.169 176.117 0.216 0.000 0.999 310 I CA -0.391 61.021 61.300 0.186 0.000 1.124 310 I CB 1.778 39.955 38.000 0.294 0.000 1.289 310 I HN 0.629 nan 8.210 nan 0.000 0.441 311 K N 5.105 125.611 120.400 0.177 0.000 2.143 311 K HA 0.821 5.142 4.320 0.001 0.000 0.272 311 K C -0.606 176.109 176.600 0.191 0.000 1.001 311 K CA -0.498 55.889 56.287 0.167 0.000 0.915 311 K CB 1.916 34.484 32.500 0.114 0.000 1.047 311 K HN 0.713 nan 8.250 nan 0.000 0.458 312 A N 3.217 126.165 122.820 0.213 0.000 2.547 312 A HA 0.454 4.774 4.320 0.001 0.000 0.297 312 A C -2.711 175.006 177.584 0.221 0.000 1.056 312 A CA -1.414 50.750 52.037 0.210 0.000 0.688 312 A CB 0.898 20.016 19.000 0.197 0.000 1.282 312 A HN 0.535 nan 8.150 nan 0.000 0.400 313 P HA 0.303 nan 4.420 nan 0.000 0.268 313 P C -0.080 177.322 177.300 0.171 0.000 1.204 313 P CA 0.131 63.307 63.100 0.127 0.000 0.768 313 P CB 0.689 32.417 31.700 0.048 0.000 0.842 314 V N 2.180 122.134 119.914 0.067 0.000 2.953 314 V HA 0.369 4.489 4.120 0.001 0.000 0.304 314 V C 0.894 176.902 176.094 -0.144 0.000 1.073 314 V CA -0.480 61.822 62.300 0.004 0.000 1.064 314 V CB 0.935 32.740 31.823 -0.029 0.000 1.047 314 V HN 0.756 nan 8.190 nan 0.000 0.478 315 A N 3.758 126.406 122.820 -0.287 0.000 2.252 315 A HA 0.707 5.027 4.320 0.001 0.000 0.309 315 A C -0.316 177.097 177.584 -0.284 0.000 1.285 315 A CA -0.267 51.507 52.037 -0.437 0.000 0.900 315 A CB 0.265 18.650 19.000 -1.025 0.000 1.157 315 A HN 1.191 nan 8.150 nan 0.000 0.536 316 V N 0.000 119.754 119.914 -0.267 0.000 2.409 316 V HA 0.000 4.120 4.120 0.001 0.000 0.244 316 V CA 0.000 62.064 62.300 -0.394 0.000 1.235 316 V CB 0.000 31.596 31.823 -0.378 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556