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 6gsu_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWNVR GLAHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPWFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQWSNK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.355 177.300 0.092 0.000 1.155 1 P CA 0.000 63.139 63.100 0.065 0.000 0.800 1 P CB 0.000 31.728 31.700 0.046 0.000 0.726 2 M N 0.251 119.928 119.600 0.128 0.000 2.240 2 M HA 0.330 4.814 4.480 0.006 0.000 0.333 2 M C -0.283 176.113 176.300 0.160 0.000 1.110 2 M CA 0.000 55.387 55.300 0.145 0.000 1.173 2 M CB 0.186 32.882 32.600 0.161 0.000 1.458 2 M HN 0.202 nan 8.290 nan 0.000 0.458 3 I N 2.934 123.594 120.570 0.151 0.000 2.418 3 I HA 0.311 4.484 4.170 0.006 0.000 0.287 3 I C -1.018 175.169 176.117 0.117 0.000 1.008 3 I CA -0.432 60.961 61.300 0.154 0.000 1.104 3 I CB 1.578 39.687 38.000 0.183 0.000 1.264 3 I HN 0.396 nan 8.210 nan 0.000 0.438 4 L N 6.403 127.657 121.223 0.052 0.000 2.272 4 L HA 0.882 5.226 4.340 0.006 0.000 0.289 4 L C 0.125 176.827 176.870 -0.280 0.000 1.032 4 L CA 0.102 54.882 54.840 -0.100 0.000 0.810 4 L CB 1.087 43.114 42.059 -0.053 0.000 1.205 4 L HN 0.648 nan 8.230 nan 0.000 0.422 5 G N 3.768 112.121 108.800 -0.745 0.000 2.416 5 G HA2 0.556 4.520 3.960 0.006 0.000 0.324 5 G HA3 0.556 4.520 3.960 0.006 0.000 0.324 5 G C -1.950 172.660 174.900 -0.483 0.000 1.194 5 G CA -0.223 44.324 45.100 -0.922 0.000 0.922 5 G HN 0.622 nan 8.290 nan 0.000 0.467 6 Y N 0.473 120.549 120.300 -0.373 0.000 2.779 6 Y HA 0.462 5.016 4.550 0.007 0.000 0.340 6 Y C -1.031 174.752 175.900 -0.196 0.000 1.252 6 Y CA -1.840 56.057 58.100 -0.337 0.000 1.072 6 Y CB 0.762 39.114 38.460 -0.180 0.000 1.343 6 Y HN 0.652 nan 8.280 nan 0.000 0.450 7 W N 2.535 123.274 121.300 -0.936 0.000 2.034 7 W HA 0.184 4.847 4.660 0.006 0.000 0.357 7 W C 0.870 177.306 176.519 -0.138 0.000 1.326 7 W CA 0.202 57.266 57.345 -0.467 0.000 1.318 7 W CB 0.370 29.442 29.460 -0.647 0.000 1.193 7 W HN 0.634 nan 8.180 nan 0.000 0.620 8 N N 0.416 119.270 118.700 0.257 0.000 3.091 8 N HA 0.220 4.964 4.740 0.006 0.000 0.301 8 N C -0.885 174.701 175.510 0.127 0.000 1.325 8 N CA -0.415 52.730 53.050 0.159 0.000 1.143 8 N CB -0.130 38.434 38.487 0.129 0.000 1.450 8 N HN 0.237 nan 8.380 nan 0.000 0.542 9 V N -3.293 116.721 119.914 0.168 0.000 3.160 9 V HA 0.440 4.564 4.120 0.006 0.000 0.310 9 V C 1.095 177.304 176.094 0.192 0.000 1.181 9 V CA -1.178 61.194 62.300 0.120 0.000 1.047 9 V CB 1.895 33.760 31.823 0.071 0.000 1.068 9 V HN 0.203 nan 8.190 nan 0.000 0.441 10 R N 0.733 121.259 120.500 0.044 0.000 2.057 10 R HA 0.230 4.574 4.340 0.006 0.000 0.229 10 R C 1.573 177.927 176.300 0.091 0.000 1.136 10 R CA 1.891 57.985 56.100 -0.009 0.000 0.952 10 R CB -0.903 29.241 30.300 -0.260 0.000 0.848 10 R HN 1.690 nan 8.270 nan 0.000 0.430 11 G N 0.983 109.827 108.800 0.075 0.000 2.698 11 G HA2 -0.386 3.578 3.960 0.006 0.000 0.337 11 G HA3 -0.386 3.578 3.960 0.006 0.000 0.337 11 G C 0.471 175.412 174.900 0.068 0.000 1.286 11 G CA 1.069 46.282 45.100 0.187 0.000 1.000 11 G HN 0.499 nan 8.290 nan 0.000 0.547 12 L N -1.879 119.340 121.223 -0.008 0.000 2.857 12 L HA 0.865 5.209 4.340 0.006 0.000 0.249 12 L C 2.206 178.915 176.870 -0.269 0.000 1.172 12 L CA 1.286 56.073 54.840 -0.088 0.000 0.980 12 L CB -0.066 42.000 42.059 0.012 0.000 1.299 12 L HN 0.996 nan 8.230 nan 0.000 0.535 13 A N -1.416 121.099 122.820 -0.509 0.000 2.218 13 A HA 0.037 4.361 4.320 0.006 0.000 0.209 13 A C 1.928 179.461 177.584 -0.085 0.000 1.168 13 A CA 0.492 52.246 52.037 -0.473 0.000 0.804 13 A CB -0.780 17.784 19.000 -0.727 0.000 0.834 13 A HN 0.527 nan 8.150 nan 0.000 0.482 14 H N 1.665 120.685 119.070 -0.084 0.000 2.289 14 H HA -0.090 4.470 4.556 0.006 0.000 0.296 14 H C -0.812 174.592 175.328 0.127 0.000 1.091 14 H CA 2.606 58.689 56.048 0.059 0.000 1.274 14 H CB -0.893 28.920 29.762 0.085 0.000 1.364 14 H HN 0.324 nan 8.280 nan 0.000 0.490 15 P HA -0.122 nan 4.420 nan 0.000 0.216 15 P C 1.534 178.864 177.300 0.050 0.000 1.150 15 P CA 1.530 64.727 63.100 0.162 0.000 0.837 15 P CB -0.071 31.735 31.700 0.178 0.000 0.786 16 I N -0.876 119.670 120.570 -0.040 0.000 2.252 16 I HA -0.194 3.980 4.170 0.006 0.000 0.245 16 I C 2.640 178.634 176.117 -0.205 0.000 1.102 16 I CA 1.343 62.562 61.300 -0.134 0.000 1.385 16 I CB -0.515 37.393 38.000 -0.153 0.000 1.064 16 I HN -0.174 nan 8.210 nan 0.000 0.414 17 R N 0.816 121.224 120.500 -0.153 0.000 2.083 17 R HA -0.141 4.202 4.340 0.006 0.000 0.237 17 R C 2.350 178.488 176.300 -0.270 0.000 1.137 17 R CA 1.413 57.394 56.100 -0.199 0.000 0.951 17 R CB -0.509 29.826 30.300 0.060 0.000 0.851 17 R HN 0.312 nan 8.270 nan 0.000 0.434 18 L N 0.269 121.441 121.223 -0.086 0.000 2.046 18 L HA -0.201 4.142 4.340 0.006 0.000 0.208 18 L C 2.362 179.277 176.870 0.074 0.000 1.077 18 L CA 0.700 55.586 54.840 0.077 0.000 0.747 18 L CB -0.480 41.809 42.059 0.384 0.000 0.896 18 L HN 0.195 nan 8.230 nan 0.000 0.432 19 L N -0.262 120.875 121.223 -0.145 0.000 2.109 19 L HA -0.132 4.211 4.340 0.006 0.000 0.207 19 L C 2.249 178.921 176.870 -0.329 0.000 1.086 19 L CA 1.596 56.141 54.840 -0.492 0.000 0.760 19 L CB -0.520 41.119 42.059 -0.699 0.000 0.910 19 L HN 0.120 nan 8.230 nan 0.000 0.437 20 L N -0.730 120.268 121.223 -0.375 0.000 2.131 20 L HA -0.165 4.179 4.340 0.006 0.000 0.210 20 L C 2.571 179.284 176.870 -0.262 0.000 1.092 20 L CA 0.977 55.552 54.840 -0.443 0.000 0.759 20 L CB -0.431 41.051 42.059 -0.961 0.000 0.903 20 L HN 0.329 nan 8.230 nan 0.000 0.435 21 E N -0.762 119.284 120.200 -0.256 0.000 2.051 21 E HA -0.219 4.135 4.350 0.006 0.000 0.189 21 E C 1.970 178.525 176.600 -0.075 0.000 0.979 21 E CA 1.039 57.338 56.400 -0.167 0.000 0.803 21 E CB -0.316 29.123 29.700 -0.435 0.000 0.761 21 E HN 0.444 nan 8.360 nan 0.000 0.451 22 Y N 2.238 122.454 120.300 -0.141 0.000 2.315 22 Y HA -0.193 4.361 4.550 0.006 0.000 0.288 22 Y C 2.226 178.023 175.900 -0.172 0.000 1.154 22 Y CA 2.049 60.095 58.100 -0.091 0.000 1.229 22 Y CB -0.143 38.364 38.460 0.078 0.000 0.980 22 Y HN 0.042 nan 8.280 nan 0.000 0.540 23 T N -3.933 110.467 114.554 -0.256 0.000 3.107 23 T HA 0.058 4.412 4.350 0.006 0.000 0.249 23 T C 0.561 175.046 174.700 -0.358 0.000 1.096 23 T CA 0.482 62.294 62.100 -0.480 0.000 1.012 23 T CB -0.267 68.073 68.868 -0.880 0.000 0.977 23 T HN 0.380 nan 8.240 nan 0.000 0.527 24 D N 1.123 121.395 120.400 -0.213 0.000 2.837 24 D HA -0.131 4.513 4.640 0.006 0.000 0.230 24 D C -0.487 175.791 176.300 -0.038 0.000 1.152 24 D CA 0.679 54.617 54.000 -0.104 0.000 0.736 24 D CB -1.551 39.187 40.800 -0.104 0.000 1.084 24 D HN 0.503 nan 8.370 nan 0.000 0.429 25 S N -0.074 115.610 115.700 -0.026 0.000 2.572 25 S HA 0.228 4.702 4.470 0.006 0.000 0.279 25 S C 0.549 175.256 174.600 0.178 0.000 1.341 25 S CA -0.333 57.912 58.200 0.074 0.000 1.043 25 S CB 1.238 64.469 63.200 0.050 0.000 0.887 25 S HN 0.140 nan 8.310 nan 0.000 0.516 26 S N 3.169 118.952 115.700 0.139 0.000 2.411 26 S HA 0.485 4.958 4.470 0.006 0.000 0.294 26 S C -0.593 174.109 174.600 0.169 0.000 1.115 26 S CA -0.649 57.609 58.200 0.096 0.000 1.071 26 S CB -0.429 62.802 63.200 0.052 0.000 0.967 26 S HN 0.654 nan 8.310 nan 0.000 0.488 27 Y N 0.093 120.393 120.300 0.000 0.000 2.571 27 Y HA 0.716 5.270 4.550 0.007 0.000 0.341 27 Y C -0.940 174.963 175.900 0.007 0.000 1.076 27 Y CA -1.386 56.718 58.100 0.006 0.000 1.029 27 Y CB 1.021 39.477 38.460 -0.006 0.000 1.308 27 Y HN 0.603 nan 8.280 nan 0.000 0.461 28 E N 1.475 121.705 120.200 0.050 0.000 2.256 28 E HA 0.637 4.991 4.350 0.006 0.000 0.267 28 E C -1.532 175.134 176.600 0.109 0.000 0.892 28 E CA -1.037 55.354 56.400 -0.014 0.000 0.775 28 E CB 2.976 32.674 29.700 -0.004 0.000 1.207 28 E HN 0.778 nan 8.360 nan 0.000 0.420 29 E N 1.161 121.397 120.200 0.061 0.000 2.256 29 E HA 0.326 4.680 4.350 0.006 0.000 0.267 29 E C -1.151 175.429 176.600 -0.033 0.000 0.892 29 E CA -1.034 55.404 56.400 0.064 0.000 0.775 29 E CB 2.431 32.200 29.700 0.116 0.000 1.207 29 E HN 0.280 nan 8.360 nan 0.000 0.420 30 K N 2.552 122.882 120.400 -0.117 0.000 2.483 30 K HA 0.328 4.651 4.320 0.006 0.000 0.256 30 K C -0.926 175.458 176.600 -0.360 0.000 0.961 30 K CA -0.506 55.618 56.287 -0.272 0.000 0.873 30 K CB 0.867 33.158 32.500 -0.349 0.000 1.107 30 K HN 0.381 nan 8.250 nan 0.000 0.432 31 R N 3.879 124.221 120.500 -0.264 0.000 2.278 31 R HA 0.189 4.533 4.340 0.006 0.000 0.322 31 R C -0.866 175.344 176.300 -0.149 0.000 1.058 31 R CA -0.630 55.388 56.100 -0.137 0.000 0.991 31 R CB 0.438 30.737 30.300 -0.002 0.000 1.140 31 R HN 0.423 nan 8.270 nan 0.000 0.518 32 Y N 1.114 121.368 120.300 -0.078 0.000 2.359 32 Y HA 0.215 4.769 4.550 0.006 0.000 0.330 32 Y C 0.954 176.999 175.900 0.241 0.000 1.143 32 Y CA -0.209 57.885 58.100 -0.010 0.000 1.318 32 Y CB 0.905 39.162 38.460 -0.338 0.000 1.234 32 Y HN 0.535 nan 8.280 nan 0.000 0.522 33 A N 5.131 128.190 122.820 0.398 0.000 2.303 33 A HA 0.645 4.969 4.320 0.006 0.000 0.317 33 A C -0.495 177.334 177.584 0.407 0.000 1.149 33 A CA -0.831 51.406 52.037 0.333 0.000 0.822 33 A CB 0.761 19.878 19.000 0.194 0.000 1.131 33 A HN 0.859 nan 8.150 nan 0.000 0.493 34 M N 2.416 122.154 119.600 0.229 0.000 2.472 34 M HA 0.565 5.049 4.480 0.006 0.000 0.331 34 M C 0.511 176.864 176.300 0.089 0.000 1.170 34 M CA -0.326 55.032 55.300 0.096 0.000 1.009 34 M CB 1.447 33.907 32.600 -0.234 0.000 1.672 34 M HN 0.815 nan 8.290 nan 0.000 0.453 35 G N 2.142 111.000 108.800 0.096 0.000 2.599 35 G HA2 0.244 4.208 3.960 0.006 0.000 0.264 35 G HA3 0.244 4.208 3.960 0.006 0.000 0.264 35 G C -0.639 174.282 174.900 0.035 0.000 1.200 35 G CA -0.592 44.542 45.100 0.055 0.000 0.896 35 G HN 0.755 nan 8.290 nan 0.000 0.536 36 D N -0.338 120.034 120.400 -0.046 0.000 2.411 36 D HA 0.441 5.084 4.640 0.006 0.000 0.251 36 D C 0.924 176.940 176.300 -0.474 0.000 1.201 36 D CA 0.111 54.030 54.000 -0.135 0.000 0.996 36 D CB 0.973 41.709 40.800 -0.105 0.000 1.101 36 D HN 0.512 nan 8.370 nan 0.000 0.504 37 A N 0.923 123.322 122.820 -0.702 0.000 2.448 37 A HA 0.249 4.573 4.320 0.006 0.000 0.239 37 A C -1.349 175.941 177.584 -0.490 0.000 1.080 37 A CA -0.531 50.866 52.037 -1.067 0.000 0.779 37 A CB -0.125 18.541 19.000 -0.557 0.000 1.026 37 A HN 0.441 nan 8.150 nan 0.000 0.499 38 P HA 0.034 nan 4.420 nan 0.000 0.252 38 P C 0.157 177.245 177.300 -0.353 0.000 1.218 38 P CA 0.736 63.598 63.100 -0.397 0.000 0.807 38 P CB 0.226 31.840 31.700 -0.142 0.000 1.072 39 D N -0.992 119.242 120.400 -0.277 0.000 2.213 39 D HA -0.180 4.464 4.640 0.006 0.000 0.205 39 D C 0.181 176.530 176.300 0.080 0.000 0.961 39 D CA 0.106 54.071 54.000 -0.059 0.000 0.853 39 D CB -1.275 39.510 40.800 -0.024 0.000 0.967 39 D HN 0.086 nan 8.370 nan 0.000 0.496 40 Y N 1.044 121.339 120.300 -0.009 0.000 3.027 40 Y HA -0.220 4.334 4.550 0.007 0.000 0.195 40 Y C -0.129 175.767 175.900 -0.008 0.000 1.381 40 Y CA -0.061 58.023 58.100 -0.027 0.000 1.015 40 Y CB -2.675 35.757 38.460 -0.047 0.000 1.329 40 Y HN 0.060 nan 8.280 nan 0.000 0.462 41 D N 0.662 121.134 120.400 0.120 0.000 2.531 41 D HA 0.097 4.740 4.640 0.006 0.000 0.239 41 D C 0.884 177.287 176.300 0.172 0.000 1.144 41 D CA 0.465 54.539 54.000 0.124 0.000 0.869 41 D CB 0.671 41.526 40.800 0.092 0.000 1.160 41 D HN 0.404 nan 8.370 nan 0.000 0.484 42 R N 1.699 122.326 120.500 0.211 0.000 2.546 42 R HA 0.074 4.418 4.340 0.006 0.000 0.320 42 R C 1.945 178.443 176.300 0.330 0.000 1.021 42 R CA 0.271 56.586 56.100 0.359 0.000 1.088 42 R CB 0.248 30.791 30.300 0.405 0.000 1.278 42 R HN 0.509 nan 8.270 nan 0.000 0.557 43 S N 0.505 116.337 115.700 0.220 0.000 2.402 43 S HA -0.307 4.166 4.470 0.006 0.000 0.233 43 S C 1.915 176.623 174.600 0.179 0.000 1.030 43 S CA 1.289 59.585 58.200 0.159 0.000 1.003 43 S CB -0.043 63.226 63.200 0.116 0.000 0.813 43 S HN 0.436 nan 8.310 nan 0.000 0.477 44 Q N -0.399 119.560 119.800 0.265 0.000 2.170 44 Q HA -0.121 4.223 4.340 0.006 0.000 0.203 44 Q C 1.902 178.123 176.000 0.368 0.000 0.976 44 Q CA 1.506 57.503 55.803 0.324 0.000 0.858 44 Q CB -0.233 28.743 28.738 0.396 0.000 0.907 44 Q HN 0.929 nan 8.270 nan 0.000 0.433 45 W N 0.254 121.523 121.300 -0.053 0.000 2.539 45 W HA -0.081 4.583 4.660 0.006 0.000 0.299 45 W C 1.387 177.756 176.519 -0.250 0.000 1.165 45 W CA 0.231 57.245 57.345 -0.551 0.000 1.400 45 W CB -0.112 28.868 29.460 -0.799 0.000 1.123 45 W HN 0.077 nan 8.180 nan 0.000 0.533 46 L N 1.814 122.914 121.223 -0.206 0.000 2.081 46 L HA -0.319 4.025 4.340 0.006 0.000 0.212 46 L C 2.118 178.846 176.870 -0.237 0.000 1.080 46 L CA 1.438 56.073 54.840 -0.342 0.000 0.754 46 L CB -1.261 40.747 42.059 -0.085 0.000 0.893 46 L HN 0.070 nan 8.230 nan 0.000 0.433 47 N N 0.666 119.312 118.700 -0.090 0.000 2.272 47 N HA -0.196 4.547 4.740 0.006 0.000 0.185 47 N C 1.320 176.781 175.510 -0.082 0.000 1.014 47 N CA 1.590 54.616 53.050 -0.039 0.000 0.870 47 N CB -0.098 38.410 38.487 0.034 0.000 0.975 47 N HN 0.676 nan 8.380 nan 0.000 0.433 48 E N -0.885 119.209 120.200 -0.176 0.000 2.641 48 E HA 0.130 4.484 4.350 0.006 0.000 0.224 48 E C 1.314 177.646 176.600 -0.445 0.000 0.951 48 E CA -0.252 56.041 56.400 -0.179 0.000 1.102 48 E CB 0.149 29.852 29.700 0.005 0.000 1.091 48 E HN 0.053 nan 8.360 nan 0.000 0.507 49 K N 1.113 120.943 120.400 -0.949 0.000 2.077 49 K HA -0.171 4.153 4.320 0.006 0.000 0.213 49 K C 0.499 176.464 176.600 -1.058 0.000 1.051 49 K CA 1.772 57.119 56.287 -1.568 0.000 0.929 49 K CB -0.161 31.155 32.500 -1.972 0.000 0.715 49 K HN 0.148 nan 8.250 nan 0.000 0.451 50 F N 0.267 119.997 119.950 -0.366 0.000 2.641 50 F HA 0.195 4.726 4.527 0.006 0.000 0.302 50 F C 0.961 176.661 175.800 -0.167 0.000 1.098 50 F CA 0.000 57.867 58.000 -0.221 0.000 1.318 50 F CB 0.737 39.630 39.000 -0.178 0.000 1.035 50 F HN -0.127 nan 8.300 nan 0.000 0.551 51 K N 0.033 120.384 120.400 -0.082 0.000 2.387 51 K HA 0.328 4.651 4.320 0.006 0.000 0.203 51 K C 1.067 177.621 176.600 -0.076 0.000 1.030 51 K CA 0.214 56.469 56.287 -0.053 0.000 1.099 51 K CB 0.746 33.221 32.500 -0.042 0.000 0.863 51 K HN 0.374 nan 8.250 nan 0.000 0.529 52 L N 0.076 121.221 121.223 -0.128 0.000 2.640 52 L HA 0.178 4.522 4.340 0.006 0.000 0.230 52 L C 0.880 177.677 176.870 -0.123 0.000 1.123 52 L CA 0.175 54.925 54.840 -0.150 0.000 0.900 52 L CB 0.097 41.984 42.059 -0.288 0.000 1.146 52 L HN 0.328 nan 8.230 nan 0.000 0.484 53 G N 1.198 109.945 108.800 -0.089 0.000 2.160 53 G HA2 -0.282 3.682 3.960 0.006 0.000 0.251 53 G HA3 -0.282 3.682 3.960 0.006 0.000 0.251 53 G C 0.160 175.015 174.900 -0.074 0.000 1.008 53 G CA -0.042 45.018 45.100 -0.067 0.000 0.724 53 G HN 0.247 nan 8.290 nan 0.000 0.514 54 L N 0.163 121.332 121.223 -0.089 0.000 2.371 54 L HA 0.295 4.639 4.340 0.006 0.000 0.272 54 L C 1.468 178.305 176.870 -0.055 0.000 1.124 54 L CA -0.797 54.007 54.840 -0.060 0.000 0.816 54 L CB 0.532 42.556 42.059 -0.058 0.000 1.129 54 L HN 0.015 nan 8.230 nan 0.000 0.448 55 D N 1.931 122.298 120.400 -0.054 0.000 2.097 55 D HA -0.129 4.515 4.640 0.006 0.000 0.195 55 D C 0.052 176.123 176.300 -0.382 0.000 0.989 55 D CA 2.034 55.907 54.000 -0.211 0.000 0.827 55 D CB 0.113 40.819 40.800 -0.157 0.000 0.966 55 D HN 0.245 nan 8.370 nan 0.000 0.456 56 F N 0.407 120.374 119.950 0.028 0.000 2.691 56 F HA 0.310 4.840 4.527 0.006 0.000 0.371 56 F C -2.296 173.531 175.800 0.046 0.000 1.159 56 F CA -2.220 55.809 58.000 0.049 0.000 1.174 56 F CB 1.690 40.717 39.000 0.045 0.000 1.419 56 F HN -0.344 nan 8.300 nan 0.000 0.514 57 P HA 0.037 nan 4.420 nan 0.000 0.260 57 P C -0.296 177.127 177.300 0.204 0.000 1.172 57 P CA 0.609 63.743 63.100 0.056 0.000 0.760 57 P CB 0.465 31.980 31.700 -0.307 0.000 0.773 58 N N 2.216 121.106 118.700 0.318 0.000 3.227 58 N HA 0.437 5.181 4.740 0.006 0.000 0.241 58 N C -1.965 173.587 175.510 0.070 0.000 1.480 58 N CA -0.508 52.697 53.050 0.259 0.000 0.886 58 N CB 1.002 39.593 38.487 0.173 0.000 1.406 58 N HN 0.092 nan 8.380 nan 0.000 0.514 59 L N 1.904 123.040 121.223 -0.145 0.000 2.381 59 L HA 0.577 4.921 4.340 0.006 0.000 0.274 59 L C -2.137 174.785 176.870 0.086 0.000 0.988 59 L CA -1.515 53.156 54.840 -0.282 0.000 0.824 59 L CB 2.361 43.874 42.059 -0.910 0.000 1.263 59 L HN 0.421 nan 8.230 nan 0.000 0.410 60 P HA 0.302 nan 4.420 nan 0.000 0.276 60 P C -1.704 175.602 177.300 0.011 0.000 1.261 60 P CA -0.255 62.843 63.100 -0.003 0.000 0.800 60 P CB 0.733 32.358 31.700 -0.125 0.000 1.066 61 Y N -1.236 119.046 120.300 -0.030 0.000 2.553 61 Y HA 0.756 5.310 4.550 0.006 0.000 0.347 61 Y C -1.636 174.262 175.900 -0.003 0.000 1.019 61 Y CA -1.793 56.301 58.100 -0.009 0.000 1.032 61 Y CB 0.974 39.448 38.460 0.024 0.000 1.284 61 Y HN 0.197 nan 8.280 nan 0.000 0.466 62 L N 3.936 125.277 121.223 0.198 0.000 2.362 62 L HA 0.691 5.034 4.340 0.006 0.000 0.275 62 L C -1.485 175.474 176.870 0.148 0.000 0.998 62 L CA -0.780 54.133 54.840 0.122 0.000 0.820 62 L CB 1.396 43.471 42.059 0.026 0.000 1.270 62 L HN 0.761 nan 8.230 nan 0.000 0.415 63 I N 4.189 124.866 120.570 0.178 0.000 2.355 63 I HA 0.335 4.509 4.170 0.006 0.000 0.288 63 I C -1.019 175.146 176.117 0.081 0.000 0.999 63 I CA -0.348 61.018 61.300 0.110 0.000 1.163 63 I CB 1.556 39.647 38.000 0.150 0.000 1.316 63 I HN 0.542 nan 8.210 nan 0.000 0.454 64 D N 5.789 126.212 120.400 0.038 0.000 2.404 64 D HA 0.481 5.125 4.640 0.006 0.000 0.267 64 D C 0.563 176.898 176.300 0.059 0.000 1.194 64 D CA 0.485 54.534 54.000 0.081 0.000 0.910 64 D CB 0.832 41.733 40.800 0.169 0.000 1.090 64 D HN 0.779 nan 8.370 nan 0.000 0.511 65 G N 2.824 111.657 108.800 0.055 0.000 2.574 65 G HA2 -0.347 3.617 3.960 0.006 0.000 0.301 65 G HA3 -0.347 3.617 3.960 0.006 0.000 0.301 65 G C 1.083 175.995 174.900 0.021 0.000 1.166 65 G CA 0.690 45.813 45.100 0.039 0.000 0.971 65 G HN 1.071 nan 8.290 nan 0.000 0.542 66 S N 0.607 116.315 115.700 0.013 0.000 2.575 66 S HA 0.356 4.830 4.470 0.006 0.000 0.215 66 S C 0.986 175.574 174.600 -0.020 0.000 0.966 66 S CA 0.705 58.904 58.200 -0.001 0.000 0.911 66 S CB 0.201 63.402 63.200 0.001 0.000 0.780 66 S HN 0.688 nan 8.310 nan 0.000 0.514 67 R N 1.741 122.221 120.500 -0.032 0.000 2.254 67 R HA 0.453 4.796 4.340 0.006 0.000 0.318 67 R C -0.690 175.543 176.300 -0.113 0.000 1.031 67 R CA -0.088 55.953 56.100 -0.098 0.000 0.905 67 R CB 0.874 31.075 30.300 -0.164 0.000 1.050 67 R HN 0.277 nan 8.270 nan 0.000 0.456 68 K N 4.466 124.806 120.400 -0.101 0.000 2.376 68 K HA 0.479 4.803 4.320 0.006 0.000 0.257 68 K C -0.578 175.978 176.600 -0.074 0.000 0.939 68 K CA -0.461 55.787 56.287 -0.065 0.000 0.809 68 K CB 1.921 34.392 32.500 -0.047 0.000 1.121 68 K HN 0.396 nan 8.250 nan 0.000 0.425 69 I N 1.767 122.301 120.570 -0.061 0.000 2.608 69 I HA 0.357 4.531 4.170 0.006 0.000 0.295 69 I C 0.151 176.296 176.117 0.048 0.000 1.049 69 I CA -0.862 60.408 61.300 -0.050 0.000 1.063 69 I CB 2.281 40.184 38.000 -0.162 0.000 1.248 69 I HN 0.670 nan 8.210 nan 0.000 0.424 70 T N 1.241 115.834 114.554 0.065 0.000 2.907 70 T HA 0.600 4.954 4.350 0.006 0.000 0.290 70 T C -1.020 173.708 174.700 0.046 0.000 1.066 70 T CA -0.637 61.520 62.100 0.096 0.000 1.012 70 T CB 2.179 71.137 68.868 0.150 0.000 1.184 70 T HN 0.556 nan 8.240 nan 0.000 0.522 71 Q N 0.517 120.339 119.800 0.036 0.000 2.375 71 Q HA -0.115 4.229 4.340 0.006 0.000 0.245 71 Q C 1.085 177.084 176.000 -0.002 0.000 1.129 71 Q CA 0.681 56.488 55.803 0.006 0.000 0.513 71 Q CB -1.598 27.126 28.738 -0.023 0.000 0.631 71 Q HN 1.270 nan 8.270 nan 0.000 0.320 72 S N 1.396 117.093 115.700 -0.005 0.000 2.374 72 S HA -0.212 4.261 4.470 0.006 0.000 0.227 72 S C 1.211 175.804 174.600 -0.012 0.000 1.037 72 S CA 1.604 59.789 58.200 -0.025 0.000 1.024 72 S CB 0.029 63.206 63.200 -0.038 0.000 0.861 72 S HN 0.616 nan 8.310 nan 0.000 0.456 73 N N 2.733 121.436 118.700 0.006 0.000 2.120 73 N HA 0.044 4.788 4.740 0.006 0.000 0.188 73 N C 2.031 177.526 175.510 -0.025 0.000 1.024 73 N CA 1.517 54.577 53.050 0.017 0.000 0.852 73 N CB -1.038 37.474 38.487 0.041 0.000 1.003 73 N HN 0.643 nan 8.380 nan 0.000 0.424 74 A N 1.286 124.092 122.820 -0.024 0.000 1.902 74 A HA -0.068 4.256 4.320 0.006 0.000 0.217 74 A C 2.353 179.924 177.584 -0.021 0.000 1.181 74 A CA 0.923 52.943 52.037 -0.028 0.000 0.623 74 A CB -0.682 18.305 19.000 -0.021 0.000 0.818 74 A HN 0.207 nan 8.150 nan 0.000 0.443 75 I N -0.521 120.037 120.570 -0.020 0.000 2.163 75 I HA -0.306 3.868 4.170 0.006 0.000 0.243 75 I C 2.696 178.801 176.117 -0.021 0.000 1.085 75 I CA 1.322 62.621 61.300 -0.001 0.000 1.347 75 I CB -0.345 37.640 38.000 -0.024 0.000 1.044 75 I HN 0.293 nan 8.210 nan 0.000 0.408 76 M N 0.112 119.665 119.600 -0.077 0.000 2.080 76 M HA -0.211 4.273 4.480 0.006 0.000 0.260 76 M C 2.458 178.546 176.300 -0.355 0.000 1.068 76 M CA 1.863 57.071 55.300 -0.154 0.000 1.109 76 M CB -1.256 31.317 32.600 -0.044 0.000 1.342 76 M HN 0.214 nan 8.290 nan 0.000 0.405 77 R N -1.065 119.215 120.500 -0.367 0.000 2.081 77 R HA -0.197 4.147 4.340 0.006 0.000 0.235 77 R C 2.253 178.417 176.300 -0.227 0.000 1.131 77 R CA 1.623 57.455 56.100 -0.447 0.000 0.960 77 R CB -0.686 29.445 30.300 -0.282 0.000 0.856 77 R HN 0.337 nan 8.270 nan 0.000 0.436 78 Y N 1.635 121.812 120.300 -0.206 0.000 2.128 78 Y HA -0.212 4.342 4.550 0.005 0.000 0.284 78 Y C 1.906 177.719 175.900 -0.145 0.000 1.154 78 Y CA 1.525 59.538 58.100 -0.145 0.000 1.149 78 Y CB -0.374 38.026 38.460 -0.099 0.000 0.976 78 Y HN -0.045 nan 8.280 nan 0.000 0.505 79 L N -0.415 120.701 121.223 -0.178 0.000 2.131 79 L HA -0.198 4.146 4.340 0.006 0.000 0.210 79 L C 2.735 179.496 176.870 -0.181 0.000 1.092 79 L CA 1.059 55.779 54.840 -0.199 0.000 0.759 79 L CB -0.922 41.082 42.059 -0.091 0.000 0.903 79 L HN 0.374 nan 8.230 nan 0.000 0.435 80 A N 0.023 122.707 122.820 -0.227 0.000 1.898 80 A HA -0.167 4.157 4.320 0.006 0.000 0.216 80 A C 2.389 179.858 177.584 -0.191 0.000 1.181 80 A CA 1.179 53.114 52.037 -0.170 0.000 0.620 80 A CB -0.375 18.476 19.000 -0.250 0.000 0.819 80 A HN 0.287 nan 8.150 nan 0.000 0.442 81 R N -0.536 119.805 120.500 -0.265 0.000 2.092 81 R HA -0.083 4.261 4.340 0.006 0.000 0.231 81 R C 2.294 178.308 176.300 -0.476 0.000 1.119 81 R CA 1.429 57.357 56.100 -0.287 0.000 0.970 81 R CB -0.248 29.918 30.300 -0.224 0.000 0.864 81 R HN 0.518 nan 8.270 nan 0.000 0.440 82 K N -0.050 120.021 120.400 -0.548 0.000 2.148 82 K HA -0.137 4.187 4.320 0.006 0.000 0.204 82 K C 1.028 177.095 176.600 -0.888 0.000 1.050 82 K CA 1.185 57.048 56.287 -0.706 0.000 0.942 82 K CB 0.156 32.190 32.500 -0.778 0.000 0.724 82 K HN 0.327 nan 8.250 nan 0.000 0.446 83 H N -1.133 117.697 119.070 -0.400 0.000 2.594 83 H HA 0.089 4.649 4.556 0.006 0.000 0.279 83 H C -0.453 174.810 175.328 -0.108 0.000 1.042 83 H CA 0.095 56.009 56.048 -0.223 0.000 1.177 83 H CB 0.439 30.129 29.762 -0.120 0.000 1.524 83 H HN 0.271 nan 8.280 nan 0.000 0.537 84 H N -0.088 118.993 119.070 0.018 0.000 2.826 84 H HA -0.134 4.426 4.556 0.006 0.000 0.306 84 H C 0.331 175.703 175.328 0.073 0.000 1.235 84 H CA 0.424 56.490 56.048 0.030 0.000 1.150 84 H CB -1.902 27.874 29.762 0.024 0.000 1.409 84 H HN 0.352 nan 8.280 nan 0.000 0.420 85 L N -0.123 121.172 121.223 0.120 0.000 3.094 85 L HA 0.212 4.556 4.340 0.006 0.000 0.254 85 L C 0.699 177.705 176.870 0.226 0.000 1.298 85 L CA 0.019 54.956 54.840 0.162 0.000 1.050 85 L CB 0.581 42.726 42.059 0.143 0.000 1.420 85 L HN 0.196 nan 8.230 nan 0.000 0.548 86 C N -0.403 119.010 119.300 0.188 0.000 2.407 86 C HA 0.693 5.157 4.460 0.006 0.000 0.366 86 C C 1.331 176.426 174.990 0.174 0.000 1.213 86 C CA -0.760 58.395 59.018 0.228 0.000 2.011 86 C CB 1.344 29.170 27.740 0.144 0.000 2.306 86 C HN 0.564 nan 8.230 nan 0.000 0.527 87 G N 0.368 109.267 108.800 0.165 0.000 2.544 87 G HA2 0.289 4.253 3.960 0.006 0.000 0.242 87 G HA3 0.289 4.253 3.960 0.006 0.000 0.242 87 G C 0.227 175.190 174.900 0.105 0.000 1.247 87 G CA 0.060 45.233 45.100 0.122 0.000 0.840 87 G HN 0.904 nan 8.290 nan 0.000 0.578 88 E N -0.971 119.282 120.200 0.087 0.000 2.447 88 E HA 0.075 4.429 4.350 0.006 0.000 0.204 88 E C 1.073 177.709 176.600 0.060 0.000 0.977 88 E CA 0.403 56.847 56.400 0.073 0.000 0.950 88 E CB 0.692 30.431 29.700 0.066 0.000 0.975 88 E HN 0.616 nan 8.360 nan 0.000 0.496 89 T N -2.062 112.528 114.554 0.060 0.000 2.926 89 T HA 0.269 4.622 4.350 0.006 0.000 0.289 89 T C 0.790 175.523 174.700 0.055 0.000 1.054 89 T CA -0.748 61.382 62.100 0.050 0.000 1.015 89 T CB 2.223 71.117 68.868 0.043 0.000 1.167 89 T HN -0.226 nan 8.240 nan 0.000 0.526 90 E N 0.519 120.747 120.200 0.047 0.000 2.077 90 E HA -0.179 4.175 4.350 0.006 0.000 0.193 90 E C 1.908 178.541 176.600 0.055 0.000 0.989 90 E CA 1.994 58.423 56.400 0.049 0.000 0.800 90 E CB -0.284 29.440 29.700 0.040 0.000 0.746 90 E HN 0.855 nan 8.360 nan 0.000 0.452 91 E N 0.019 120.249 120.200 0.049 0.000 2.085 91 E HA -0.244 4.110 4.350 0.006 0.000 0.194 91 E C 1.806 178.446 176.600 0.067 0.000 0.994 91 E CA 1.515 57.946 56.400 0.051 0.000 0.801 91 E CB -0.047 29.673 29.700 0.035 0.000 0.743 91 E HN 0.419 nan 8.360 nan 0.000 0.453 92 E N -0.035 120.206 120.200 0.069 0.000 2.106 92 E HA -0.143 4.211 4.350 0.006 0.000 0.192 92 E C 2.296 178.957 176.600 0.101 0.000 0.984 92 E CA 0.618 57.069 56.400 0.086 0.000 0.806 92 E CB -0.031 29.720 29.700 0.086 0.000 0.750 92 E HN 0.205 nan 8.360 nan 0.000 0.458 93 R N 0.521 121.077 120.500 0.093 0.000 2.075 93 R HA -0.074 4.270 4.340 0.006 0.000 0.232 93 R C 2.410 178.768 176.300 0.098 0.000 1.126 93 R CA 1.029 57.189 56.100 0.101 0.000 0.963 93 R CB -0.281 30.072 30.300 0.088 0.000 0.858 93 R HN 0.193 nan 8.270 nan 0.000 0.435 94 I N 0.386 121.011 120.570 0.091 0.000 2.179 94 I HA -0.276 3.898 4.170 0.006 0.000 0.242 94 I C 2.538 178.729 176.117 0.122 0.000 1.088 94 I CA 1.353 62.707 61.300 0.090 0.000 1.357 94 I CB -0.261 37.787 38.000 0.080 0.000 1.051 94 I HN 0.123 nan 8.210 nan 0.000 0.409 95 R N 0.703 121.308 120.500 0.175 0.000 2.083 95 R HA -0.195 4.149 4.340 0.006 0.000 0.237 95 R C 2.455 178.891 176.300 0.226 0.000 1.137 95 R CA 1.719 58.012 56.100 0.322 0.000 0.951 95 R CB -0.565 29.907 30.300 0.287 0.000 0.851 95 R HN 0.397 nan 8.270 nan 0.000 0.434 96 A N 1.344 124.244 122.820 0.134 0.000 1.902 96 A HA -0.203 4.121 4.320 0.006 0.000 0.217 96 A C 1.590 179.189 177.584 0.025 0.000 1.181 96 A CA 1.884 53.944 52.037 0.038 0.000 0.623 96 A CB -0.405 18.596 19.000 0.002 0.000 0.818 96 A HN 0.195 nan 8.150 nan 0.000 0.443 97 D N -0.123 120.317 120.400 0.066 0.000 2.144 97 D HA -0.081 4.563 4.640 0.006 0.000 0.200 97 D C 1.868 178.170 176.300 0.004 0.000 0.978 97 D CA 0.988 55.023 54.000 0.059 0.000 0.833 97 D CB -0.290 40.547 40.800 0.061 0.000 0.961 97 D HN 0.531 nan 8.370 nan 0.000 0.470 98 I N 0.305 120.862 120.570 -0.023 0.000 2.113 98 I HA -0.237 3.937 4.170 0.006 0.000 0.238 98 I C 2.443 178.461 176.117 -0.165 0.000 1.070 98 I CA 0.644 61.875 61.300 -0.114 0.000 1.332 98 I CB -0.287 37.613 38.000 -0.166 0.000 1.044 98 I HN -0.123 nan 8.210 nan 0.000 0.402 99 V N 0.900 120.711 119.914 -0.171 0.000 2.282 99 V HA -0.364 3.760 4.120 0.006 0.000 0.249 99 V C 2.498 178.522 176.094 -0.116 0.000 1.057 99 V CA 2.348 64.536 62.300 -0.186 0.000 1.032 99 V CB -0.791 30.952 31.823 -0.134 0.000 0.645 99 V HN 0.527 nan 8.190 nan 0.000 0.447 100 E N 0.340 120.501 120.200 -0.065 0.000 2.048 100 E HA -0.297 4.057 4.350 0.006 0.000 0.202 100 E C 2.108 178.706 176.600 -0.002 0.000 1.021 100 E CA 1.959 58.359 56.400 0.000 0.000 0.825 100 E CB -0.192 29.563 29.700 0.093 0.000 0.756 100 E HN 0.641 nan 8.360 nan 0.000 0.454 101 N N 0.041 118.729 118.700 -0.019 0.000 2.188 101 N HA -0.169 4.575 4.740 0.006 0.000 0.184 101 N C 1.938 177.420 175.510 -0.046 0.000 1.018 101 N CA 1.091 54.127 53.050 -0.023 0.000 0.858 101 N CB -0.236 38.233 38.487 -0.031 0.000 0.989 101 N HN 0.209 nan 8.380 nan 0.000 0.426 102 Q N 1.347 121.091 119.800 -0.093 0.000 2.084 102 Q HA -0.042 4.302 4.340 0.006 0.000 0.202 102 Q C 1.953 177.933 176.000 -0.034 0.000 0.978 102 Q CA 1.186 56.912 55.803 -0.128 0.000 0.844 102 Q CB -0.302 28.271 28.738 -0.276 0.000 0.898 102 Q HN 0.067 nan 8.270 nan 0.000 0.426 103 V N 0.373 120.287 119.914 0.000 0.000 2.287 103 V HA -0.290 3.834 4.120 0.006 0.000 0.248 103 V C 2.321 178.449 176.094 0.057 0.000 1.053 103 V CA 1.981 64.309 62.300 0.046 0.000 1.027 103 V CB -0.626 31.195 31.823 -0.003 0.000 0.646 103 V HN 0.471 nan 8.190 nan 0.000 0.447 104 M N 0.341 119.963 119.600 0.037 0.000 2.117 104 M HA -0.167 4.317 4.480 0.006 0.000 0.262 104 M C 1.660 177.993 176.300 0.055 0.000 1.065 104 M CA 1.869 57.198 55.300 0.048 0.000 1.114 104 M CB -0.723 31.897 32.600 0.033 0.000 1.361 104 M HN 0.302 nan 8.290 nan 0.000 0.408 105 D N 0.025 120.445 120.400 0.033 0.000 2.092 105 D HA -0.167 4.477 4.640 0.006 0.000 0.193 105 D C 1.623 177.973 176.300 0.083 0.000 0.994 105 D CA 1.839 55.859 54.000 0.033 0.000 0.828 105 D CB -0.679 40.116 40.800 -0.009 0.000 0.963 105 D HN 0.578 nan 8.370 nan 0.000 0.450 106 N N -0.024 118.732 118.700 0.093 0.000 2.289 106 N HA -0.121 4.622 4.740 0.006 0.000 0.184 106 N C 1.809 177.502 175.510 0.305 0.000 1.016 106 N CA 0.387 53.548 53.050 0.184 0.000 0.872 106 N CB 0.113 38.663 38.487 0.105 0.000 0.973 106 N HN 0.077 nan 8.380 nan 0.000 0.433 107 R N 0.657 121.291 120.500 0.224 0.000 2.066 107 R HA -0.004 4.340 4.340 0.006 0.000 0.232 107 R C 1.855 178.270 176.300 0.191 0.000 1.131 107 R CA 1.104 57.340 56.100 0.226 0.000 0.955 107 R CB 0.052 30.450 30.300 0.163 0.000 0.851 107 R HN 0.146 nan 8.270 nan 0.000 0.432 108 M N 0.564 120.245 119.600 0.136 0.000 2.159 108 M HA -0.167 4.316 4.480 0.006 0.000 0.263 108 M C 2.036 178.392 176.300 0.093 0.000 1.063 108 M CA 1.675 57.026 55.300 0.086 0.000 1.110 108 M CB -0.828 31.807 32.600 0.057 0.000 1.374 108 M HN 0.232 nan 8.290 nan 0.000 0.411 109 Q N 0.005 119.899 119.800 0.156 0.000 2.084 109 Q HA -0.151 4.193 4.340 0.006 0.000 0.202 109 Q C 2.113 178.207 176.000 0.158 0.000 0.978 109 Q CA 1.119 57.055 55.803 0.222 0.000 0.844 109 Q CB -0.301 28.631 28.738 0.324 0.000 0.898 109 Q HN 0.319 nan 8.270 nan 0.000 0.426 110 L N 0.352 121.646 121.223 0.119 0.000 2.056 110 L HA -0.113 4.231 4.340 0.006 0.000 0.207 110 L C 1.900 178.645 176.870 -0.208 0.000 1.078 110 L CA 1.468 56.190 54.840 -0.198 0.000 0.749 110 L CB -0.197 41.776 42.059 -0.143 0.000 0.901 110 L HN 0.190 nan 8.230 nan 0.000 0.433 111 I N -1.086 119.446 120.570 -0.064 0.000 2.179 111 I HA -0.341 3.833 4.170 0.006 0.000 0.242 111 I C 2.436 178.499 176.117 -0.090 0.000 1.088 111 I CA 1.587 62.799 61.300 -0.147 0.000 1.357 111 I CB -0.219 37.732 38.000 -0.082 0.000 1.051 111 I HN 0.265 nan 8.210 nan 0.000 0.409 112 M N -0.550 119.010 119.600 -0.066 0.000 2.149 112 M HA -0.237 4.247 4.480 0.006 0.000 0.261 112 M C 2.345 178.616 176.300 -0.048 0.000 1.064 112 M CA 1.709 56.987 55.300 -0.036 0.000 1.102 112 M CB -0.489 32.111 32.600 -0.001 0.000 1.369 112 M HN 0.303 nan 8.290 nan 0.000 0.408 113 L N 0.173 121.308 121.223 -0.146 0.000 2.023 113 L HA -0.079 4.265 4.340 0.006 0.000 0.205 113 L C 2.333 179.168 176.870 -0.059 0.000 1.073 113 L CA 1.826 56.569 54.840 -0.162 0.000 0.745 113 L CB -0.756 40.974 42.059 -0.548 0.000 0.900 113 L HN 0.282 nan 8.230 nan 0.000 0.435 114 C N -0.734 118.417 119.300 -0.247 0.000 2.419 114 C HA -0.121 4.343 4.460 0.006 0.000 0.283 114 C C 2.251 176.919 174.990 -0.537 0.000 1.373 114 C CA 0.407 59.161 59.018 -0.441 0.000 1.781 114 C CB -1.547 25.837 27.740 -0.594 0.000 1.886 114 C HN 0.602 nan 8.230 nan 0.000 0.520 115 Y N -0.019 120.081 120.300 -0.333 0.000 2.457 115 Y HA 0.217 4.771 4.550 0.007 0.000 0.263 115 Y C 1.143 176.963 175.900 -0.134 0.000 1.164 115 Y CA -0.008 57.940 58.100 -0.253 0.000 1.274 115 Y CB -0.410 37.899 38.460 -0.253 0.000 1.097 115 Y HN 0.225 nan 8.280 nan 0.000 0.523 116 N N 1.667 120.383 118.700 0.027 0.000 2.470 116 N HA 0.036 4.780 4.740 0.006 0.000 0.268 116 N C -2.077 173.473 175.510 0.066 0.000 1.136 116 N CA -1.734 51.348 53.050 0.053 0.000 0.961 116 N CB 1.461 39.987 38.487 0.066 0.000 1.067 116 N HN -0.028 nan 8.380 nan 0.000 0.468 117 P HA -0.035 nan 4.420 nan 0.000 0.222 117 P C -0.041 177.306 177.300 0.079 0.000 1.147 117 P CA 1.010 64.139 63.100 0.049 0.000 0.790 117 P CB 0.336 32.056 31.700 0.034 0.000 0.780 118 D N -2.019 118.426 120.400 0.075 0.000 2.352 118 D HA 0.040 4.684 4.640 0.006 0.000 0.236 118 D C 1.201 177.546 176.300 0.074 0.000 1.148 118 D CA -0.260 53.778 54.000 0.062 0.000 0.844 118 D CB -0.728 40.092 40.800 0.033 0.000 0.933 118 D HN 0.020 nan 8.370 nan 0.000 0.507 119 F N 2.193 122.126 119.950 -0.028 0.000 2.048 119 F HA -0.339 4.191 4.527 0.006 0.000 0.296 119 F C 2.008 177.797 175.800 -0.018 0.000 1.109 119 F CA 1.827 59.805 58.000 -0.036 0.000 1.214 119 F CB 0.105 39.083 39.000 -0.037 0.000 0.963 119 F HN -0.104 nan 8.300 nan 0.000 0.491 120 E N 0.419 120.484 120.200 -0.225 0.000 2.118 120 E HA -0.183 4.171 4.350 0.006 0.000 0.195 120 E C 2.125 178.583 176.600 -0.237 0.000 0.992 120 E CA 1.619 57.833 56.400 -0.309 0.000 0.804 120 E CB -0.297 29.353 29.700 -0.083 0.000 0.741 120 E HN 0.518 nan 8.360 nan 0.000 0.458 121 K N -0.503 119.817 120.400 -0.133 0.000 2.305 121 K HA -0.021 4.303 4.320 0.006 0.000 0.199 121 K C 1.988 178.537 176.600 -0.085 0.000 1.047 121 K CA 0.469 56.704 56.287 -0.086 0.000 0.976 121 K CB 0.150 32.626 32.500 -0.040 0.000 0.765 121 K HN -0.038 nan 8.250 nan 0.000 0.474 122 Q N 1.387 121.121 119.800 -0.110 0.000 2.212 122 Q HA 0.000 4.344 4.340 0.006 0.000 0.199 122 Q C 1.786 177.741 176.000 -0.076 0.000 0.950 122 Q CA 1.062 56.825 55.803 -0.066 0.000 0.863 122 Q CB 0.217 28.931 28.738 -0.040 0.000 0.944 122 Q HN 0.061 nan 8.270 nan 0.000 0.465 123 K N 0.189 120.448 120.400 -0.234 0.000 2.052 123 K HA -0.196 4.128 4.320 0.006 0.000 0.215 123 K C -1.007 175.591 176.600 -0.003 0.000 1.053 123 K CA 1.973 58.138 56.287 -0.203 0.000 0.934 123 K CB -0.932 31.269 32.500 -0.497 0.000 0.717 123 K HN 0.206 nan 8.250 nan 0.000 0.450 124 P HA -0.151 nan 4.420 nan 0.000 0.216 124 P C 0.811 178.140 177.300 0.049 0.000 1.150 124 P CA 1.337 64.443 63.100 0.009 0.000 0.837 124 P CB -0.057 31.632 31.700 -0.018 0.000 0.786 125 E N -1.162 119.069 120.200 0.052 0.000 2.106 125 E HA -0.143 4.211 4.350 0.006 0.000 0.192 125 E C 1.933 178.595 176.600 0.103 0.000 0.984 125 E CA 0.800 57.237 56.400 0.061 0.000 0.806 125 E CB -1.114 28.618 29.700 0.053 0.000 0.750 125 E HN 0.303 nan 8.360 nan 0.000 0.458 126 F N 1.495 121.440 119.950 -0.009 0.000 2.102 126 F HA -0.132 4.399 4.527 0.006 0.000 0.298 126 F C 2.159 177.985 175.800 0.043 0.000 1.105 126 F CA 1.051 59.053 58.000 0.004 0.000 1.239 126 F CB -0.200 38.781 39.000 -0.030 0.000 0.991 126 F HN -0.092 nan 8.300 nan 0.000 0.474 127 L N 0.256 121.631 121.223 0.254 0.000 2.081 127 L HA -0.290 4.054 4.340 0.006 0.000 0.212 127 L C 2.310 179.206 176.870 0.043 0.000 1.080 127 L CA 1.697 56.644 54.840 0.177 0.000 0.754 127 L CB -0.753 41.408 42.059 0.171 0.000 0.893 127 L HN 0.092 nan 8.230 nan 0.000 0.433 128 K N -0.595 119.815 120.400 0.017 0.000 2.209 128 K HA -0.149 4.175 4.320 0.006 0.000 0.204 128 K C 2.033 178.604 176.600 -0.049 0.000 1.048 128 K CA 1.754 58.037 56.287 -0.006 0.000 0.940 128 K CB -0.204 32.294 32.500 -0.002 0.000 0.729 128 K HN 0.478 nan 8.250 nan 0.000 0.451 129 T N -1.625 112.849 114.554 -0.132 0.000 3.065 129 T HA 0.108 4.462 4.350 0.006 0.000 0.252 129 T C 1.732 176.315 174.700 -0.196 0.000 1.099 129 T CA 0.037 62.026 62.100 -0.185 0.000 1.063 129 T CB -0.198 68.498 68.868 -0.286 0.000 0.948 129 T HN 0.035 nan 8.240 nan 0.000 0.506 130 I N 2.096 122.566 120.570 -0.167 0.000 2.118 130 I HA -0.082 4.092 4.170 0.006 0.000 0.241 130 I C -0.533 175.582 176.117 -0.003 0.000 1.070 130 I CA 1.345 62.609 61.300 -0.060 0.000 1.327 130 I CB -1.415 36.649 38.000 0.107 0.000 1.034 130 I HN 0.236 nan 8.210 nan 0.000 0.405 131 P HA -0.214 nan 4.420 nan 0.000 0.216 131 P C 1.478 178.823 177.300 0.076 0.000 1.150 131 P CA 1.525 64.721 63.100 0.160 0.000 0.843 131 P CB -0.025 31.770 31.700 0.158 0.000 0.787 132 E N 0.172 120.369 120.200 -0.006 0.000 2.072 132 E HA -0.194 4.160 4.350 0.006 0.000 0.191 132 E C 1.775 178.301 176.600 -0.123 0.000 0.985 132 E CA 1.134 57.504 56.400 -0.051 0.000 0.801 132 E CB -0.160 29.502 29.700 -0.064 0.000 0.750 132 E HN 0.129 nan 8.360 nan 0.000 0.452 133 K N -0.106 120.203 120.400 -0.152 0.000 2.032 133 K HA -0.168 4.156 4.320 0.006 0.000 0.209 133 K C 2.224 178.717 176.600 -0.179 0.000 1.048 133 K CA 1.707 57.877 56.287 -0.195 0.000 0.927 133 K CB -0.138 32.213 32.500 -0.248 0.000 0.712 133 K HN 0.225 nan 8.250 nan 0.000 0.441 134 M N 1.161 120.622 119.600 -0.232 0.000 2.132 134 M HA -0.136 4.348 4.480 0.006 0.000 0.263 134 M C 2.209 178.059 176.300 -0.749 0.000 1.065 134 M CA 1.531 56.574 55.300 -0.428 0.000 1.122 134 M CB -0.821 31.508 32.600 -0.451 0.000 1.365 134 M HN 0.105 nan 8.290 nan 0.000 0.411 135 K N 0.766 120.752 120.400 -0.691 0.000 2.074 135 K HA -0.153 4.170 4.320 0.006 0.000 0.209 135 K C 1.966 178.420 176.600 -0.243 0.000 1.048 135 K CA 1.281 57.297 56.287 -0.451 0.000 0.926 135 K CB -0.129 32.348 32.500 -0.038 0.000 0.713 135 K HN 0.274 nan 8.250 nan 0.000 0.444 136 L N -0.244 120.845 121.223 -0.224 0.000 2.093 136 L HA -0.164 4.180 4.340 0.006 0.000 0.208 136 L C 2.214 178.973 176.870 -0.185 0.000 1.085 136 L CA 1.030 55.746 54.840 -0.207 0.000 0.755 136 L CB -0.418 41.458 42.059 -0.306 0.000 0.904 136 L HN 0.215 nan 8.230 nan 0.000 0.435 137 Y N -0.698 119.512 120.300 -0.150 0.000 2.200 137 Y HA -0.260 4.294 4.550 0.007 0.000 0.290 137 Y C 3.089 179.014 175.900 0.042 0.000 1.137 137 Y CA 1.719 59.811 58.100 -0.012 0.000 1.163 137 Y CB -0.589 37.814 38.460 -0.094 0.000 0.988 137 Y HN 0.118 nan 8.280 nan 0.000 0.518 138 S N -0.015 115.687 115.700 0.004 0.000 2.353 138 S HA -0.238 4.236 4.470 0.006 0.000 0.222 138 S C 1.922 176.538 174.600 0.027 0.000 1.035 138 S CA 1.825 60.013 58.200 -0.020 0.000 1.025 138 S CB -0.301 62.828 63.200 -0.118 0.000 0.902 138 S HN 0.550 nan 8.310 nan 0.000 0.440 139 E N -0.587 119.631 120.200 0.030 0.000 2.110 139 E HA -0.127 4.227 4.350 0.006 0.000 0.193 139 E C 1.781 178.419 176.600 0.064 0.000 0.988 139 E CA 1.242 57.667 56.400 0.041 0.000 0.804 139 E CB -0.267 29.455 29.700 0.036 0.000 0.745 139 E HN 0.664 nan 8.360 nan 0.000 0.458 140 F N 1.142 121.069 119.950 -0.039 0.000 2.146 140 F HA -0.144 4.386 4.527 0.005 0.000 0.298 140 F C 2.033 177.807 175.800 -0.043 0.000 1.096 140 F CA 0.858 58.849 58.000 -0.015 0.000 1.275 140 F CB -0.071 38.940 39.000 0.019 0.000 1.008 140 F HN -0.013 nan 8.300 nan 0.000 0.480 141 L N 0.188 121.341 121.223 -0.116 0.000 2.072 141 L HA 0.210 4.554 4.340 0.006 0.000 0.205 141 L C 1.799 178.472 176.870 -0.329 0.000 1.079 141 L CA 1.522 56.088 54.840 -0.456 0.000 0.752 141 L CB -1.169 40.503 42.059 -0.645 0.000 0.906 141 L HN 0.437 nan 8.230 nan 0.000 0.436 142 G N -0.189 108.497 108.800 -0.190 0.000 2.622 142 G HA2 -0.411 3.553 3.960 0.006 0.000 0.307 142 G HA3 -0.411 3.553 3.960 0.006 0.000 0.307 142 G C 0.966 175.781 174.900 -0.142 0.000 1.226 142 G CA 0.514 45.534 45.100 -0.133 0.000 0.997 142 G HN 0.298 nan 8.290 nan 0.000 0.551 143 K N 1.313 121.634 120.400 -0.132 0.000 2.444 143 K HA 0.122 4.446 4.320 0.006 0.000 0.193 143 K C 1.517 178.028 176.600 -0.148 0.000 1.024 143 K CA 0.017 56.232 56.287 -0.120 0.000 1.077 143 K CB 0.238 32.686 32.500 -0.086 0.000 0.833 143 K HN 0.418 nan 8.250 nan 0.000 0.517 144 R N 1.399 121.784 120.500 -0.192 0.000 2.694 144 R HA 0.000 4.344 4.340 0.006 0.000 0.268 144 R C -1.352 174.794 176.300 -0.257 0.000 1.061 144 R CA -1.042 54.942 56.100 -0.193 0.000 1.133 144 R CB 0.252 30.421 30.300 -0.218 0.000 1.020 144 R HN -0.088 nan 8.270 nan 0.000 0.475 145 P HA -0.064 nan 4.420 nan 0.000 0.224 145 P C -0.670 176.168 177.300 -0.770 0.000 1.157 145 P CA 1.102 63.862 63.100 -0.566 0.000 0.799 145 P CB 0.336 31.658 31.700 -0.631 0.000 0.809 146 W N -2.918 118.371 121.300 -0.019 0.000 3.032 146 W HA 0.406 5.070 4.660 0.006 0.000 0.341 146 W C 0.870 177.303 176.519 -0.144 0.000 1.202 146 W CA -0.892 56.483 57.345 0.051 0.000 1.132 146 W CB 0.067 29.614 29.460 0.145 0.000 1.465 146 W HN -0.354 nan 8.180 nan 0.000 0.576 147 F N 0.974 121.095 119.950 0.286 0.000 2.234 147 F HA -0.102 4.428 4.527 0.006 0.000 0.299 147 F C 2.137 177.991 175.800 0.089 0.000 1.087 147 F CA 2.166 60.233 58.000 0.112 0.000 1.340 147 F CB -0.460 38.612 39.000 0.120 0.000 1.031 147 F HN 0.459 nan 8.300 nan 0.000 0.500 148 A N -1.151 121.826 122.820 0.262 0.000 2.147 148 A HA 0.566 4.890 4.320 0.006 0.000 0.211 148 A C 1.450 179.090 177.584 0.093 0.000 1.160 148 A CA 1.033 53.170 52.037 0.168 0.000 0.781 148 A CB -0.481 18.610 19.000 0.151 0.000 0.842 148 A HN 0.443 nan 8.150 nan 0.000 0.475 149 G N -0.788 108.078 108.800 0.109 0.000 2.530 149 G HA2 0.087 4.051 3.960 0.006 0.000 0.081 149 G HA3 0.087 4.051 3.960 0.006 0.000 0.081 149 G C -0.503 174.483 174.900 0.144 0.000 1.062 149 G CA 0.282 45.424 45.100 0.071 0.000 1.108 149 G HN -0.037 nan 8.290 nan 0.000 0.466 150 D N 0.744 121.230 120.400 0.145 0.000 2.349 150 D HA 0.315 4.959 4.640 0.006 0.000 0.215 150 D C 0.347 176.837 176.300 0.317 0.000 1.016 150 D CA 0.852 54.971 54.000 0.199 0.000 0.870 150 D CB 0.269 41.138 40.800 0.115 0.000 0.917 150 D HN 0.157 nan 8.370 nan 0.000 0.524 151 K N -0.561 119.990 120.400 0.252 0.000 2.385 151 K HA 0.462 4.786 4.320 0.006 0.000 0.248 151 K C -0.927 175.603 176.600 -0.116 0.000 0.955 151 K CA -0.895 55.456 56.287 0.107 0.000 0.816 151 K CB 2.428 34.962 32.500 0.057 0.000 1.250 151 K HN -0.283 nan 8.250 nan 0.000 0.434 152 V N 1.659 121.227 119.914 -0.576 0.000 2.740 152 V HA 0.262 4.386 4.120 0.006 0.000 0.303 152 V C 0.433 176.431 176.094 -0.161 0.000 1.054 152 V CA -0.079 61.790 62.300 -0.718 0.000 1.106 152 V CB 0.489 31.685 31.823 -1.045 0.000 0.957 152 V HN 1.006 nan 8.190 nan 0.000 0.486 153 T N 0.810 115.357 114.554 -0.012 0.000 2.864 153 T HA 0.457 4.810 4.350 0.006 0.000 0.289 153 T C 0.599 175.426 174.700 0.212 0.000 1.082 153 T CA -0.120 62.047 62.100 0.111 0.000 1.009 153 T CB 1.232 70.151 68.868 0.086 0.000 1.234 153 T HN 0.611 nan 8.240 nan 0.000 0.526 154 Y N 0.991 121.369 120.300 0.129 0.000 2.315 154 Y HA 0.007 4.560 4.550 0.005 0.000 0.288 154 Y C 2.115 178.183 175.900 0.280 0.000 1.154 154 Y CA 1.205 59.378 58.100 0.122 0.000 1.229 154 Y CB -1.564 36.875 38.460 -0.035 0.000 0.980 154 Y HN 0.410 nan 8.280 nan 0.000 0.540 155 V N -1.491 118.139 119.914 -0.473 0.000 2.626 155 V HA -0.191 3.933 4.120 0.006 0.000 0.252 155 V C 1.780 177.896 176.094 0.037 0.000 1.067 155 V CA 1.925 64.026 62.300 -0.332 0.000 1.081 155 V CB -0.615 30.983 31.823 -0.375 0.000 0.686 155 V HN 0.341 nan 8.190 nan 0.000 0.468 156 D N 0.531 121.071 120.400 0.233 0.000 2.182 156 D HA -0.138 4.506 4.640 0.006 0.000 0.201 156 D C 1.925 178.305 176.300 0.133 0.000 0.986 156 D CA 1.605 55.843 54.000 0.397 0.000 0.847 156 D CB -0.212 40.878 40.800 0.483 0.000 0.942 156 D HN 0.564 nan 8.370 nan 0.000 0.467 157 F N 1.005 120.999 119.950 0.074 0.000 2.102 157 F HA -0.081 4.450 4.527 0.006 0.000 0.298 157 F C 2.543 178.343 175.800 -0.000 0.000 1.105 157 F CA 0.594 58.596 58.000 0.003 0.000 1.239 157 F CB -0.875 38.178 39.000 0.088 0.000 0.991 157 F HN -0.092 nan 8.300 nan 0.000 0.474 158 L N -0.521 120.817 121.223 0.192 0.000 2.056 158 L HA -0.165 4.179 4.340 0.006 0.000 0.207 158 L C 2.708 179.556 176.870 -0.038 0.000 1.078 158 L CA 1.119 56.005 54.840 0.078 0.000 0.749 158 L CB -1.089 41.000 42.059 0.050 0.000 0.901 158 L HN 0.149 nan 8.230 nan 0.000 0.433 159 A N -0.503 122.246 122.820 -0.119 0.000 1.902 159 A HA -0.287 4.037 4.320 0.006 0.000 0.217 159 A C 2.208 179.726 177.584 -0.110 0.000 1.181 159 A CA 1.647 53.486 52.037 -0.330 0.000 0.623 159 A CB -0.880 17.654 19.000 -0.777 0.000 0.818 159 A HN 0.497 nan 8.150 nan 0.000 0.443 160 Y N 0.963 121.230 120.300 -0.055 0.000 2.114 160 Y HA -0.240 4.314 4.550 0.006 0.000 0.284 160 Y C 2.081 177.936 175.900 -0.075 0.000 1.143 160 Y CA 2.165 60.190 58.100 -0.125 0.000 1.135 160 Y CB -0.482 37.409 38.460 -0.949 0.000 0.980 160 Y HN 0.410 nan 8.280 nan 0.000 0.499 161 D N 0.270 120.606 120.400 -0.107 0.000 2.103 161 D HA -0.243 4.401 4.640 0.006 0.000 0.190 161 D C 2.089 178.320 176.300 -0.114 0.000 0.997 161 D CA 1.918 55.882 54.000 -0.062 0.000 0.833 161 D CB -0.501 40.380 40.800 0.136 0.000 0.961 161 D HN 0.407 nan 8.370 nan 0.000 0.447 162 I N 0.126 120.647 120.570 -0.082 0.000 2.286 162 I HA -0.151 4.023 4.170 0.006 0.000 0.248 162 I C 2.216 178.327 176.117 -0.010 0.000 1.115 162 I CA 0.985 62.276 61.300 -0.014 0.000 1.392 162 I CB -0.268 37.708 38.000 -0.040 0.000 1.065 162 I HN 0.143 nan 8.210 nan 0.000 0.418 163 L N -0.315 120.797 121.223 -0.185 0.000 2.056 163 L HA -0.199 4.145 4.340 0.006 0.000 0.207 163 L C 2.200 179.068 176.870 -0.004 0.000 1.078 163 L CA 1.738 56.495 54.840 -0.138 0.000 0.749 163 L CB -0.739 41.222 42.059 -0.164 0.000 0.901 163 L HN 0.267 nan 8.230 nan 0.000 0.433 164 D N -0.345 119.963 120.400 -0.153 0.000 2.097 164 D HA -0.218 4.426 4.640 0.006 0.000 0.195 164 D C 2.250 178.593 176.300 0.072 0.000 0.989 164 D CA 1.352 55.286 54.000 -0.109 0.000 0.827 164 D CB 0.108 40.622 40.800 -0.477 0.000 0.966 164 D HN 0.250 nan 8.370 nan 0.000 0.456 165 Q N -1.150 118.683 119.800 0.056 0.000 2.061 165 Q HA -0.207 4.137 4.340 0.006 0.000 0.204 165 Q C 2.174 178.310 176.000 0.227 0.000 0.984 165 Q CA 1.334 57.210 55.803 0.121 0.000 0.846 165 Q CB -0.326 28.449 28.738 0.061 0.000 0.902 165 Q HN 0.490 nan 8.270 nan 0.000 0.421 166 Y N -0.215 120.176 120.300 0.152 0.000 2.224 166 Y HA -0.227 4.327 4.550 0.007 0.000 0.289 166 Y C 2.321 178.399 175.900 0.298 0.000 1.146 166 Y CA 1.563 59.785 58.100 0.204 0.000 1.182 166 Y CB -0.385 38.152 38.460 0.128 0.000 0.983 166 Y HN 0.331 nan 8.280 nan 0.000 0.524 167 H N -0.418 118.821 119.070 0.281 0.000 2.423 167 H HA -0.131 4.429 4.556 0.007 0.000 0.297 167 H C 2.064 177.522 175.328 0.217 0.000 1.075 167 H CA 1.438 57.617 56.048 0.218 0.000 1.342 167 H CB -0.070 29.785 29.762 0.155 0.000 1.395 167 H HN 0.321 nan 8.280 nan 0.000 0.530 168 I N -0.046 120.653 120.570 0.216 0.000 2.315 168 I HA -0.257 3.917 4.170 0.006 0.000 0.248 168 I C 2.223 178.534 176.117 0.324 0.000 1.117 168 I CA 0.796 62.218 61.300 0.203 0.000 1.404 168 I CB -0.289 37.852 38.000 0.234 0.000 1.071 168 I HN 0.197 nan 8.210 nan 0.000 0.419 169 F N 1.465 121.526 119.950 0.184 0.000 2.163 169 F HA -0.104 4.427 4.527 0.007 0.000 0.297 169 F C 1.300 177.074 175.800 -0.043 0.000 1.094 169 F CA 1.061 59.001 58.000 -0.099 0.000 1.290 169 F CB 0.388 39.140 39.000 -0.414 0.000 1.017 169 F HN -0.083 nan 8.300 nan 0.000 0.483 170 E N -0.202 120.132 120.200 0.222 0.000 2.761 170 E HA 0.284 4.638 4.350 0.006 0.000 0.266 170 E C -2.188 174.509 176.600 0.161 0.000 1.097 170 E CA -2.799 53.696 56.400 0.158 0.000 0.773 170 E CB 0.873 30.736 29.700 0.273 0.000 1.453 170 E HN -0.064 nan 8.360 nan 0.000 0.388 171 P HA -0.194 nan 4.420 nan 0.000 0.218 171 P C 0.288 177.663 177.300 0.125 0.000 1.146 171 P CA 1.388 64.442 63.100 -0.076 0.000 0.820 171 P CB 0.278 31.922 31.700 -0.095 0.000 0.778 172 K N -1.055 119.436 120.400 0.151 0.000 2.444 172 K HA 0.050 4.374 4.320 0.006 0.000 0.193 172 K C 1.740 178.465 176.600 0.207 0.000 1.024 172 K CA 0.618 57.002 56.287 0.163 0.000 1.077 172 K CB -0.555 32.003 32.500 0.097 0.000 0.833 172 K HN 0.334 nan 8.250 nan 0.000 0.517 173 C N -0.433 119.040 119.300 0.288 0.000 2.472 173 C HA 0.118 4.581 4.460 0.006 0.000 0.278 173 C C 1.581 176.777 174.990 0.343 0.000 1.447 173 C CA -0.113 59.087 59.018 0.304 0.000 1.773 173 C CB -0.725 27.212 27.740 0.328 0.000 1.793 173 C HN 0.192 nan 8.230 nan 0.000 0.544 174 L N 0.903 122.303 121.223 0.295 0.000 2.616 174 L HA 0.236 4.580 4.340 0.006 0.000 0.229 174 L C 1.811 178.773 176.870 0.153 0.000 1.110 174 L CA 0.985 55.980 54.840 0.258 0.000 0.884 174 L CB -0.752 41.317 42.059 0.017 0.000 1.115 174 L HN 0.172 nan 8.230 nan 0.000 0.481 175 D N 0.874 121.332 120.400 0.098 0.000 2.133 175 D HA -0.223 4.421 4.640 0.006 0.000 0.192 175 D C 2.143 178.372 176.300 -0.118 0.000 1.001 175 D CA 1.767 55.772 54.000 0.009 0.000 0.844 175 D CB 0.056 40.869 40.800 0.021 0.000 0.944 175 D HN 0.291 nan 8.370 nan 0.000 0.447 176 A N -0.457 122.171 122.820 -0.319 0.000 2.172 176 A HA -0.047 4.276 4.320 0.006 0.000 0.216 176 A C 0.372 177.444 177.584 -0.853 0.000 1.154 176 A CA 0.501 52.135 52.037 -0.673 0.000 0.701 176 A CB -0.371 18.051 19.000 -0.963 0.000 0.789 176 A HN 0.156 nan 8.150 nan 0.000 0.465 177 F N -0.621 119.341 119.950 0.020 0.000 2.453 177 F HA 0.336 4.868 4.527 0.007 0.000 0.358 177 F C -1.811 173.994 175.800 0.008 0.000 1.129 177 F CA -2.543 55.466 58.000 0.015 0.000 1.200 177 F CB 1.116 40.131 39.000 0.025 0.000 1.431 177 F HN -0.024 nan 8.300 nan 0.000 0.503 178 P HA -0.236 nan 4.420 nan 0.000 0.216 178 P C 1.412 178.755 177.300 0.072 0.000 1.150 178 P CA 1.631 64.769 63.100 0.063 0.000 0.843 178 P CB 0.174 31.888 31.700 0.024 0.000 0.787 179 N N 0.575 119.324 118.700 0.081 0.000 2.223 179 N HA -0.142 4.602 4.740 0.006 0.000 0.185 179 N C 1.748 177.303 175.510 0.075 0.000 1.016 179 N CA 1.284 54.359 53.050 0.042 0.000 0.863 179 N CB -1.447 37.038 38.487 -0.003 0.000 0.983 179 N HN 0.231 nan 8.380 nan 0.000 0.429 180 L N 0.029 121.326 121.223 0.122 0.000 2.109 180 L HA 0.024 4.368 4.340 0.006 0.000 0.207 180 L C 2.507 179.474 176.870 0.161 0.000 1.086 180 L CA 0.957 55.886 54.840 0.148 0.000 0.760 180 L CB -0.329 41.802 42.059 0.120 0.000 0.910 180 L HN 0.131 nan 8.230 nan 0.000 0.437 181 K N 0.128 120.588 120.400 0.100 0.000 2.057 181 K HA -0.172 4.151 4.320 0.006 0.000 0.207 181 K C 1.676 178.318 176.600 0.071 0.000 1.049 181 K CA 1.529 57.846 56.287 0.051 0.000 0.931 181 K CB -0.164 32.357 32.500 0.034 0.000 0.714 181 K HN 0.233 nan 8.250 nan 0.000 0.440 182 D N 0.430 120.870 120.400 0.066 0.000 2.144 182 D HA -0.163 4.481 4.640 0.006 0.000 0.199 182 D C 1.590 177.909 176.300 0.031 0.000 0.984 182 D CA 0.858 54.876 54.000 0.030 0.000 0.834 182 D CB -0.244 40.556 40.800 -0.000 0.000 0.955 182 D HN 0.133 nan 8.370 nan 0.000 0.465 183 F N 1.181 121.097 119.950 -0.057 0.000 2.146 183 F HA -0.082 4.450 4.527 0.007 0.000 0.298 183 F C 1.987 177.845 175.800 0.097 0.000 1.096 183 F CA 0.999 58.964 58.000 -0.059 0.000 1.275 183 F CB -0.274 38.697 39.000 -0.047 0.000 1.008 183 F HN -0.123 nan 8.300 nan 0.000 0.480 184 L N 0.335 121.618 121.223 0.100 0.000 2.042 184 L HA -0.237 4.107 4.340 0.006 0.000 0.210 184 L C 2.857 179.775 176.870 0.080 0.000 1.076 184 L CA 1.336 56.246 54.840 0.118 0.000 0.749 184 L CB -1.273 40.905 42.059 0.197 0.000 0.893 184 L HN 0.324 nan 8.230 nan 0.000 0.432 185 A N -0.195 122.646 122.820 0.036 0.000 1.930 185 A HA -0.217 4.107 4.320 0.006 0.000 0.217 185 A C 2.434 180.000 177.584 -0.031 0.000 1.175 185 A CA 1.514 53.565 52.037 0.023 0.000 0.627 185 A CB -0.516 18.495 19.000 0.019 0.000 0.815 185 A HN 0.330 nan 8.150 nan 0.000 0.443 186 R N -1.673 118.766 120.500 -0.102 0.000 2.073 186 R HA -0.151 4.193 4.340 0.006 0.000 0.234 186 R C 1.971 178.236 176.300 -0.060 0.000 1.134 186 R CA 1.813 57.829 56.100 -0.140 0.000 0.952 186 R CB -0.465 29.628 30.300 -0.345 0.000 0.850 186 R HN 0.481 nan 8.270 nan 0.000 0.433 187 F N 1.885 121.668 119.950 -0.279 0.000 2.046 187 F HA -0.193 4.338 4.527 0.006 0.000 0.297 187 F C 1.939 177.567 175.800 -0.286 0.000 1.123 187 F CA 2.009 59.832 58.000 -0.295 0.000 1.199 187 F CB -0.133 38.492 39.000 -0.624 0.000 0.972 187 F HN 0.095 nan 8.300 nan 0.000 0.474 188 E N -0.417 119.715 120.200 -0.114 0.000 2.265 188 E HA -0.140 4.214 4.350 0.006 0.000 0.196 188 E C 2.354 178.876 176.600 -0.130 0.000 0.996 188 E CA 0.711 57.040 56.400 -0.118 0.000 0.832 188 E CB -0.563 29.160 29.700 0.040 0.000 0.756 188 E HN 0.605 nan 8.360 nan 0.000 0.491 189 G N 1.260 109.998 108.800 -0.104 0.000 2.484 189 G HA2 -0.105 3.858 3.960 0.006 0.000 0.218 189 G HA3 -0.105 3.858 3.960 0.006 0.000 0.218 189 G C 0.760 175.612 174.900 -0.080 0.000 1.130 189 G CA -0.126 44.933 45.100 -0.068 0.000 0.784 189 G HN 0.057 nan 8.290 nan 0.000 0.543 190 L N 0.917 122.051 121.223 -0.147 0.000 2.601 190 L HA 0.010 4.354 4.340 0.006 0.000 0.277 190 L C 1.945 178.764 176.870 -0.086 0.000 1.219 190 L CA -0.236 54.534 54.840 -0.116 0.000 0.915 190 L CB 0.594 42.508 42.059 -0.242 0.000 1.160 190 L HN 0.184 nan 8.230 nan 0.000 0.494 191 K N 3.196 123.572 120.400 -0.040 0.000 2.034 191 K HA -0.259 4.065 4.320 0.006 0.000 0.214 191 K C 1.739 178.317 176.600 -0.037 0.000 1.051 191 K CA 2.088 58.351 56.287 -0.039 0.000 0.931 191 K CB 0.111 32.588 32.500 -0.038 0.000 0.715 191 K HN 0.438 nan 8.250 nan 0.000 0.446 192 K N 0.286 120.664 120.400 -0.037 0.000 2.147 192 K HA -0.050 4.274 4.320 0.006 0.000 0.205 192 K C 1.972 178.594 176.600 0.036 0.000 1.049 192 K CA 1.049 57.326 56.287 -0.017 0.000 0.936 192 K CB -0.026 32.438 32.500 -0.061 0.000 0.722 192 K HN 0.184 nan 8.250 nan 0.000 0.446 193 I N 0.114 120.681 120.570 -0.006 0.000 2.193 193 I HA -0.201 3.973 4.170 0.006 0.000 0.240 193 I C 2.320 178.426 176.117 -0.017 0.000 1.084 193 I CA 1.259 62.544 61.300 -0.025 0.000 1.365 193 I CB -1.396 36.410 38.000 -0.324 0.000 1.064 193 I HN 0.146 nan 8.210 nan 0.000 0.410 194 S N 0.935 116.593 115.700 -0.070 0.000 2.365 194 S HA -0.218 4.256 4.470 0.006 0.000 0.225 194 S C 2.242 176.811 174.600 -0.052 0.000 1.039 194 S CA 1.850 60.008 58.200 -0.070 0.000 1.033 194 S CB -0.237 62.928 63.200 -0.059 0.000 0.887 194 S HN 0.479 nan 8.310 nan 0.000 0.447 195 A N 0.090 122.906 122.820 -0.007 0.000 1.902 195 A HA -0.059 4.265 4.320 0.006 0.000 0.217 195 A C 2.088 179.711 177.584 0.066 0.000 1.181 195 A CA 1.757 53.806 52.037 0.020 0.000 0.623 195 A CB -1.241 17.778 19.000 0.032 0.000 0.818 195 A HN 0.755 nan 8.150 nan 0.000 0.443 196 Y N 0.240 120.515 120.300 -0.042 0.000 2.181 196 Y HA -0.141 4.413 4.550 0.007 0.000 0.288 196 Y C 2.203 178.048 175.900 -0.092 0.000 1.146 196 Y CA 1.801 59.902 58.100 0.002 0.000 1.164 196 Y CB -0.487 38.011 38.460 0.064 0.000 0.982 196 Y HN 0.296 nan 8.280 nan 0.000 0.515 197 M N -0.263 119.095 119.600 -0.403 0.000 2.358 197 M HA -0.211 4.273 4.480 0.006 0.000 0.264 197 M C 1.593 177.558 176.300 -0.559 0.000 1.064 197 M CA 1.688 56.408 55.300 -0.967 0.000 1.093 197 M CB -0.126 31.987 32.600 -0.811 0.000 1.401 197 M HN 0.090 nan 8.290 nan 0.000 0.440 198 K N -0.300 119.944 120.400 -0.259 0.000 2.393 198 K HA 0.070 4.394 4.320 0.006 0.000 0.193 198 K C 0.891 177.454 176.600 -0.062 0.000 1.026 198 K CA 0.034 56.248 56.287 -0.122 0.000 1.064 198 K CB 0.301 32.758 32.500 -0.072 0.000 0.833 198 K HN 0.302 nan 8.250 nan 0.000 0.521 199 S N 0.007 115.672 115.700 -0.059 0.000 2.624 199 S HA 0.026 4.500 4.470 0.006 0.000 0.263 199 S C 1.341 175.959 174.600 0.030 0.000 1.287 199 S CA -0.207 58.004 58.200 0.018 0.000 0.990 199 S CB 1.496 64.760 63.200 0.107 0.000 0.950 199 S HN 0.182 nan 8.310 nan 0.000 0.561 200 S N 0.729 116.460 115.700 0.052 0.000 2.481 200 S HA -0.033 4.441 4.470 0.006 0.000 0.231 200 S C 1.568 176.213 174.600 0.076 0.000 0.996 200 S CA 0.280 58.512 58.200 0.053 0.000 0.942 200 S CB -0.470 62.756 63.200 0.044 0.000 0.768 200 S HN 0.773 nan 8.310 nan 0.000 0.520 201 R N -0.655 119.914 120.500 0.115 0.000 2.200 201 R HA 0.202 4.545 4.340 0.006 0.000 0.208 201 R C 0.026 176.410 176.300 0.140 0.000 1.033 201 R CA 0.075 56.286 56.100 0.186 0.000 1.000 201 R CB -0.223 30.300 30.300 0.371 0.000 0.906 201 R HN 0.463 nan 8.270 nan 0.000 0.462 202 Y N 1.594 121.764 120.300 -0.218 0.000 2.632 202 Y HA 0.047 4.601 4.550 0.006 0.000 0.329 202 Y C -0.364 175.497 175.900 -0.065 0.000 1.174 202 Y CA -0.305 57.589 58.100 -0.344 0.000 1.469 202 Y CB 0.443 38.634 38.460 -0.449 0.000 1.242 202 Y HN -0.087 nan 8.280 nan 0.000 0.540 203 L N 6.207 127.149 121.223 -0.469 0.000 2.462 203 L HA 0.315 4.659 4.340 0.006 0.000 0.255 203 L C 0.395 176.960 176.870 -0.508 0.000 1.076 203 L CA 0.355 55.001 54.840 -0.324 0.000 0.920 203 L CB 0.863 42.885 42.059 -0.062 0.000 1.214 203 L HN 0.739 nan 8.230 nan 0.000 0.472 204 S N 1.319 116.635 115.700 -0.640 0.000 2.377 204 S HA 0.103 4.577 4.470 0.006 0.000 0.223 204 S C 0.787 175.169 174.600 -0.364 0.000 1.030 204 S CA 1.189 59.064 58.200 -0.542 0.000 0.970 204 S CB 0.018 63.065 63.200 -0.255 0.000 0.830 204 S HN 0.796 nan 8.310 nan 0.000 0.473 205 T N 0.214 114.608 114.554 -0.266 0.000 2.883 205 T HA 0.646 4.999 4.350 0.006 0.000 0.301 205 T C -3.240 171.348 174.700 -0.187 0.000 1.158 205 T CA -1.763 60.189 62.100 -0.247 0.000 1.007 205 T CB 1.543 70.264 68.868 -0.245 0.000 1.186 205 T HN -0.024 nan 8.240 nan 0.000 0.499 206 P HA 0.409 nan 4.420 nan 0.000 0.274 206 P C 0.598 177.734 177.300 -0.272 0.000 1.231 206 P CA -0.607 62.351 63.100 -0.237 0.000 0.790 206 P CB 1.009 32.604 31.700 -0.175 0.000 0.951 207 I N -0.276 120.048 120.570 -0.410 0.000 2.277 207 I HA -0.088 4.085 4.170 0.006 0.000 0.243 207 I C 0.847 176.649 176.117 -0.525 0.000 1.094 207 I CA 1.232 62.185 61.300 -0.578 0.000 1.393 207 I CB -0.219 37.277 38.000 -0.839 0.000 1.078 207 I HN 0.170 nan 8.210 nan 0.000 0.417 208 F N 0.108 119.997 119.950 -0.101 0.000 2.572 208 F HA 0.346 4.876 4.527 0.006 0.000 0.342 208 F C 0.986 176.734 175.800 -0.087 0.000 1.064 208 F CA -1.344 56.633 58.000 -0.038 0.000 1.008 208 F CB 0.658 39.622 39.000 -0.061 0.000 1.303 208 F HN -0.171 nan 8.300 nan 0.000 0.492 209 S N -0.234 115.576 115.700 0.182 0.000 2.624 209 S HA 0.230 4.703 4.470 0.006 0.000 0.263 209 S C 0.770 175.321 174.600 -0.081 0.000 1.287 209 S CA -0.678 57.494 58.200 -0.047 0.000 0.990 209 S CB 0.687 63.782 63.200 -0.174 0.000 0.950 209 S HN 0.627 nan 8.310 nan 0.000 0.561 210 K N -0.204 120.139 120.400 -0.095 0.000 2.360 210 K HA 0.016 4.339 4.320 0.006 0.000 0.201 210 K C 1.467 178.020 176.600 -0.079 0.000 1.046 210 K CA 0.680 56.955 56.287 -0.020 0.000 0.940 210 K CB -0.382 32.197 32.500 0.131 0.000 0.748 210 K HN 0.413 nan 8.250 nan 0.000 0.465 211 L N 0.478 121.528 121.223 -0.289 0.000 2.291 211 L HA 0.040 4.384 4.340 0.006 0.000 0.214 211 L C 1.188 177.806 176.870 -0.421 0.000 1.120 211 L CA 0.602 55.184 54.840 -0.430 0.000 0.799 211 L CB -1.318 40.544 42.059 -0.328 0.000 0.925 211 L HN 0.076 nan 8.230 nan 0.000 0.446 212 A N -0.408 122.022 122.820 -0.649 0.000 2.386 212 A HA 0.117 4.441 4.320 0.006 0.000 0.246 212 A C 1.185 178.449 177.584 -0.532 0.000 1.089 212 A CA -0.166 51.272 52.037 -0.999 0.000 0.790 212 A CB 0.372 18.649 19.000 -1.205 0.000 1.042 212 A HN 0.271 nan 8.150 nan 0.000 0.497 213 Q N -1.214 118.242 119.800 -0.573 0.000 2.402 213 Q HA 0.046 4.390 4.340 0.006 0.000 0.206 213 Q C -0.578 175.166 176.000 -0.427 0.000 0.919 213 Q CA 0.520 56.054 55.803 -0.448 0.000 0.923 213 Q CB 0.399 28.830 28.738 -0.512 0.000 1.048 213 Q HN 0.719 nan 8.270 nan 0.000 0.515 214 W N -0.090 120.825 121.300 -0.641 0.000 3.022 214 W HA 0.364 5.027 4.660 0.006 0.000 0.335 214 W C -0.122 176.330 176.519 -0.111 0.000 1.133 214 W CA -0.641 56.470 57.345 -0.391 0.000 1.219 214 W CB 1.363 30.533 29.460 -0.484 0.000 1.409 214 W HN -0.108 nan 8.180 nan 0.000 0.507 215 S N 3.757 118.913 115.700 -0.908 0.000 3.628 215 S HA -0.299 4.175 4.470 0.006 0.000 0.373 215 S C 0.368 174.758 174.600 -0.349 0.000 0.968 215 S CA 1.574 59.267 58.200 -0.845 0.000 1.215 215 S CB -1.409 60.977 63.200 -1.358 0.000 0.912 215 S HN 0.779 nan 8.310 nan 0.000 0.495 216 N N 0.174 118.714 118.700 -0.265 0.000 2.177 216 N HA 0.222 4.966 4.740 0.006 0.000 0.218 216 N C -0.204 175.229 175.510 -0.129 0.000 1.182 216 N CA 0.113 53.068 53.050 -0.158 0.000 0.882 216 N CB 0.323 38.708 38.487 -0.170 0.000 1.052 216 N HN 0.815 nan 8.380 nan 0.000 0.519 217 K N 0.000 120.308 120.400 -0.154 0.000 2.780 217 K HA 0.000 4.324 4.320 0.006 0.000 0.191 217 K CA 0.000 56.220 56.287 -0.111 0.000 0.838 217 K CB 0.000 32.445 32.500 -0.091 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543