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 1mtc_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWNVR GLTHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCFNPDFE 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 0.000 177.348 177.300 0.080 0.000 1.155 1 P CA 0.000 63.133 63.100 0.055 0.000 0.800 1 P CB 0.000 31.724 31.700 0.040 0.000 0.726 2 M N -0.002 119.668 119.600 0.117 0.000 2.202 2 M HA 0.458 4.888 4.480 -0.082 0.000 0.316 2 M C 0.057 176.447 176.300 0.149 0.000 1.138 2 M CA 0.008 55.390 55.300 0.137 0.000 1.151 2 M CB 0.178 32.876 32.600 0.163 0.000 1.422 2 M HN 0.154 nan 8.290 nan 0.000 0.471 3 I N 1.604 122.259 120.570 0.141 0.000 2.498 3 I HA 0.371 4.491 4.170 -0.082 0.000 0.290 3 I C -1.328 174.834 176.117 0.076 0.000 1.032 3 I CA -0.746 60.630 61.300 0.127 0.000 1.073 3 I CB 2.038 40.127 38.000 0.148 0.000 1.251 3 I HN 0.433 nan 8.210 nan 0.000 0.426 4 L N 5.978 127.218 121.223 0.028 0.000 2.280 4 L HA 0.771 5.062 4.340 -0.082 0.000 0.287 4 L C 0.076 176.776 176.870 -0.284 0.000 1.023 4 L CA 0.073 54.850 54.840 -0.105 0.000 0.819 4 L CB 1.293 43.330 42.059 -0.037 0.000 1.212 4 L HN 0.632 nan 8.230 nan 0.000 0.420 5 G N 3.962 112.338 108.800 -0.706 0.000 2.319 5 G HA2 0.492 4.402 3.960 -0.082 0.000 0.308 5 G HA3 0.492 4.402 3.960 -0.082 0.000 0.308 5 G C -1.757 172.910 174.900 -0.389 0.000 1.117 5 G CA -0.113 44.426 45.100 -0.935 0.000 0.903 5 G HN 0.601 nan 8.290 nan 0.000 0.436 6 Y N 0.933 121.040 120.300 -0.322 0.000 2.662 6 Y HA 0.393 4.895 4.550 -0.080 0.000 0.334 6 Y C -0.697 175.117 175.900 -0.143 0.000 1.185 6 Y CA -1.969 55.954 58.100 -0.296 0.000 1.074 6 Y CB 0.735 39.106 38.460 -0.149 0.000 1.330 6 Y HN 0.675 nan 8.280 nan 0.000 0.458 7 W N 3.178 123.972 121.300 -0.843 0.000 2.131 7 W HA 0.069 4.680 4.660 -0.082 0.000 0.357 7 W C 0.906 177.348 176.519 -0.128 0.000 1.312 7 W CA 0.557 57.633 57.345 -0.449 0.000 1.334 7 W CB 0.362 29.450 29.460 -0.619 0.000 1.238 7 W HN 0.657 nan 8.180 nan 0.000 0.626 8 N N 0.283 119.129 118.700 0.243 0.000 2.994 8 N HA 0.283 4.973 4.740 -0.082 0.000 0.306 8 N C -1.001 174.581 175.510 0.119 0.000 1.348 8 N CA -0.502 52.643 53.050 0.159 0.000 1.109 8 N CB -0.059 38.492 38.487 0.107 0.000 1.415 8 N HN 0.229 nan 8.380 nan 0.000 0.529 9 V N -3.044 116.971 119.914 0.169 0.000 3.102 9 V HA 0.445 4.516 4.120 -0.082 0.000 0.312 9 V C 1.142 177.352 176.094 0.192 0.000 1.135 9 V CA -1.187 61.180 62.300 0.112 0.000 1.022 9 V CB 2.046 33.919 31.823 0.082 0.000 1.056 9 V HN 0.232 nan 8.190 nan 0.000 0.436 10 R N 1.264 121.773 120.500 0.015 0.000 2.073 10 R HA 0.229 4.520 4.340 -0.082 0.000 0.229 10 R C 1.529 177.855 176.300 0.045 0.000 1.120 10 R CA 1.778 57.853 56.100 -0.042 0.000 0.967 10 R CB -0.882 29.255 30.300 -0.273 0.000 0.862 10 R HN 1.670 nan 8.270 nan 0.000 0.436 11 G N 1.046 109.882 108.800 0.060 0.000 2.672 11 G HA2 -0.375 3.535 3.960 -0.082 0.000 0.356 11 G HA3 -0.375 3.535 3.960 -0.082 0.000 0.356 11 G C 0.442 175.368 174.900 0.043 0.000 1.312 11 G CA 1.110 46.297 45.100 0.145 0.000 0.980 11 G HN 0.392 nan 8.290 nan 0.000 0.540 12 L N -0.906 120.353 121.223 0.060 0.000 2.628 12 L HA 0.462 4.752 4.340 -0.082 0.000 0.229 12 L C 2.002 178.786 176.870 -0.143 0.000 1.137 12 L CA 1.437 56.268 54.840 -0.015 0.000 0.909 12 L CB -0.397 41.686 42.059 0.041 0.000 1.137 12 L HN 0.332 nan 8.230 nan 0.000 0.470 13 T N -2.764 111.584 114.554 -0.344 0.000 3.086 13 T HA 0.040 4.341 4.350 -0.082 0.000 0.250 13 T C 1.482 176.155 174.700 -0.046 0.000 1.074 13 T CA 0.243 62.133 62.100 -0.350 0.000 0.988 13 T CB -0.314 68.057 68.868 -0.828 0.000 0.988 13 T HN 0.288 nan 8.240 nan 0.000 0.530 14 H N 2.660 121.700 119.070 -0.050 0.000 2.357 14 H HA -0.055 4.455 4.556 -0.076 0.000 0.296 14 H C -0.862 174.567 175.328 0.168 0.000 1.108 14 H CA 1.287 57.389 56.048 0.091 0.000 1.273 14 H CB -1.038 28.797 29.762 0.123 0.000 1.367 14 H HN 0.278 nan 8.280 nan 0.000 0.498 15 P HA -0.113 nan 4.420 nan 0.000 0.216 15 P C 1.546 178.893 177.300 0.078 0.000 1.150 15 P CA 1.489 64.709 63.100 0.199 0.000 0.837 15 P CB -0.024 31.791 31.700 0.192 0.000 0.786 16 I N -1.071 119.493 120.570 -0.010 0.000 2.252 16 I HA -0.222 3.898 4.170 -0.082 0.000 0.245 16 I C 2.561 178.575 176.117 -0.170 0.000 1.102 16 I CA 1.394 62.629 61.300 -0.108 0.000 1.385 16 I CB -0.467 37.462 38.000 -0.118 0.000 1.064 16 I HN -0.149 nan 8.210 nan 0.000 0.414 17 R N 0.717 121.159 120.500 -0.096 0.000 2.083 17 R HA -0.149 4.142 4.340 -0.082 0.000 0.237 17 R C 2.329 178.517 176.300 -0.188 0.000 1.137 17 R CA 1.451 57.483 56.100 -0.114 0.000 0.951 17 R CB -0.512 29.880 30.300 0.154 0.000 0.851 17 R HN 0.332 nan 8.270 nan 0.000 0.434 18 L N 0.493 121.721 121.223 0.007 0.000 2.141 18 L HA -0.125 4.165 4.340 -0.082 0.000 0.209 18 L C 2.457 179.379 176.870 0.087 0.000 1.094 18 L CA 0.761 55.691 54.840 0.149 0.000 0.763 18 L CB -0.334 42.011 42.059 0.477 0.000 0.908 18 L HN 0.207 nan 8.230 nan 0.000 0.437 19 L N -0.303 120.789 121.223 -0.218 0.000 2.056 19 L HA -0.215 4.075 4.340 -0.082 0.000 0.207 19 L C 2.493 179.144 176.870 -0.365 0.000 1.078 19 L CA 1.427 55.910 54.840 -0.595 0.000 0.749 19 L CB -0.129 41.562 42.059 -0.612 0.000 0.901 19 L HN 0.278 nan 8.230 nan 0.000 0.433 20 L N -0.727 120.254 121.223 -0.402 0.000 2.131 20 L HA -0.220 4.070 4.340 -0.082 0.000 0.210 20 L C 2.655 179.308 176.870 -0.362 0.000 1.092 20 L CA 1.049 55.600 54.840 -0.481 0.000 0.759 20 L CB -0.505 41.003 42.059 -0.918 0.000 0.903 20 L HN 0.269 nan 8.230 nan 0.000 0.435 21 E N -0.526 119.467 120.200 -0.346 0.000 2.028 21 E HA -0.246 4.055 4.350 -0.082 0.000 0.191 21 E C 2.070 178.590 176.600 -0.133 0.000 0.988 21 E CA 1.333 57.585 56.400 -0.247 0.000 0.799 21 E CB -0.434 28.965 29.700 -0.501 0.000 0.755 21 E HN 0.485 nan 8.360 nan 0.000 0.447 22 Y N 2.258 122.451 120.300 -0.179 0.000 2.256 22 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 22 Y C 2.195 177.984 175.900 -0.184 0.000 1.155 22 Y CA 2.112 60.148 58.100 -0.107 0.000 1.203 22 Y CB -0.231 38.290 38.460 0.102 0.000 0.980 22 Y HN 0.042 nan 8.280 nan 0.000 0.530 23 T N -3.477 110.857 114.554 -0.366 0.000 3.107 23 T HA 0.104 4.404 4.350 -0.082 0.000 0.249 23 T C 0.674 175.128 174.700 -0.411 0.000 1.096 23 T CA 0.557 62.314 62.100 -0.572 0.000 1.012 23 T CB -0.401 67.881 68.868 -0.976 0.000 0.977 23 T HN 0.422 nan 8.240 nan 0.000 0.527 24 D N 0.588 120.831 120.400 -0.261 0.000 2.870 24 D HA -0.167 4.424 4.640 -0.082 0.000 0.228 24 D C -0.461 175.801 176.300 -0.062 0.000 1.147 24 D CA 0.507 54.427 54.000 -0.134 0.000 0.757 24 D CB -1.702 39.022 40.800 -0.126 0.000 1.091 24 D HN 0.497 nan 8.370 nan 0.000 0.429 25 S N -0.313 115.349 115.700 -0.064 0.000 2.572 25 S HA 0.235 4.656 4.470 -0.082 0.000 0.279 25 S C 0.266 174.974 174.600 0.180 0.000 1.341 25 S CA 0.018 58.249 58.200 0.053 0.000 1.043 25 S CB 1.579 64.780 63.200 0.003 0.000 0.887 25 S HN 0.326 nan 8.310 nan 0.000 0.516 26 S N 2.935 118.728 115.700 0.154 0.000 2.592 26 S HA 0.477 4.897 4.470 -0.082 0.000 0.305 26 S C -0.912 173.790 174.600 0.170 0.000 1.118 26 S CA -0.750 57.518 58.200 0.113 0.000 1.075 26 S CB -0.731 62.506 63.200 0.061 0.000 1.107 26 S HN 0.573 nan 8.310 nan 0.000 0.503 27 Y N 1.587 121.885 120.300 -0.003 0.000 2.581 27 Y HA 0.790 5.280 4.550 -0.100 0.000 0.345 27 Y C -0.765 175.136 175.900 0.002 0.000 1.036 27 Y CA -1.320 56.781 58.100 0.002 0.000 1.042 27 Y CB 0.809 39.264 38.460 -0.008 0.000 1.289 27 Y HN 0.548 nan 8.280 nan 0.000 0.471 28 E N 1.308 121.490 120.200 -0.030 0.000 2.359 28 E HA 0.620 4.921 4.350 -0.082 0.000 0.266 28 E C -1.531 175.099 176.600 0.049 0.000 0.920 28 E CA -0.974 55.354 56.400 -0.120 0.000 0.788 28 E CB 2.633 32.291 29.700 -0.070 0.000 1.279 28 E HN 0.821 nan 8.360 nan 0.000 0.438 29 E N 0.473 120.680 120.200 0.011 0.000 2.299 29 E HA 0.354 4.655 4.350 -0.082 0.000 0.265 29 E C -1.211 175.356 176.600 -0.054 0.000 0.911 29 E CA -1.058 55.365 56.400 0.038 0.000 0.789 29 E CB 2.123 31.882 29.700 0.099 0.000 1.246 29 E HN 0.268 nan 8.360 nan 0.000 0.427 30 K N 1.741 122.057 120.400 -0.141 0.000 2.592 30 K HA 0.248 4.519 4.320 -0.082 0.000 0.212 30 K C -0.943 175.408 176.600 -0.415 0.000 1.013 30 K CA -0.258 55.847 56.287 -0.302 0.000 1.034 30 K CB 0.607 32.886 32.500 -0.368 0.000 1.292 30 K HN 0.227 nan 8.250 nan 0.000 0.521 31 R N 3.068 123.420 120.500 -0.247 0.000 2.325 31 R HA 0.122 4.413 4.340 -0.082 0.000 0.323 31 R C -0.642 175.565 176.300 -0.154 0.000 1.177 31 R CA -0.306 55.723 56.100 -0.117 0.000 1.018 31 R CB 0.135 30.439 30.300 0.006 0.000 1.070 31 R HN 0.386 nan 8.270 nan 0.000 0.495 32 Y N 0.932 121.209 120.300 -0.039 0.000 2.397 32 Y HA 0.206 4.707 4.550 -0.083 0.000 0.335 32 Y C 0.916 176.981 175.900 0.275 0.000 1.213 32 Y CA -0.338 57.798 58.100 0.059 0.000 1.391 32 Y CB 0.803 39.181 38.460 -0.137 0.000 1.293 32 Y HN 0.502 nan 8.280 nan 0.000 0.557 33 A N 4.235 127.305 122.820 0.417 0.000 2.305 33 A HA 0.640 4.911 4.320 -0.082 0.000 0.322 33 A C -0.612 177.192 177.584 0.368 0.000 1.187 33 A CA -0.841 51.390 52.037 0.323 0.000 0.825 33 A CB 0.558 19.669 19.000 0.185 0.000 1.164 33 A HN 0.845 nan 8.150 nan 0.000 0.498 34 M N 3.615 123.327 119.600 0.186 0.000 2.129 34 M HA 0.573 5.003 4.480 -0.082 0.000 0.348 34 M C 0.549 176.875 176.300 0.043 0.000 1.116 34 M CA 0.061 55.365 55.300 0.007 0.000 1.022 34 M CB 0.951 33.309 32.600 -0.405 0.000 1.599 34 M HN 0.764 nan 8.290 nan 0.000 0.449 35 G N 3.294 112.151 108.800 0.096 0.000 2.732 35 G HA2 0.172 4.083 3.960 -0.082 0.000 0.244 35 G HA3 0.172 4.083 3.960 -0.082 0.000 0.244 35 G C -0.567 174.443 174.900 0.184 0.000 1.226 35 G CA -0.634 44.533 45.100 0.111 0.000 0.860 35 G HN 0.811 nan 8.290 nan 0.000 0.583 36 D N -0.184 120.297 120.400 0.135 0.000 2.478 36 D HA 0.446 5.037 4.640 -0.082 0.000 0.269 36 D C 0.842 177.100 176.300 -0.071 0.000 1.232 36 D CA -0.048 54.054 54.000 0.170 0.000 1.059 36 D CB 0.433 41.272 40.800 0.065 0.000 1.104 36 D HN 0.554 nan 8.370 nan 0.000 0.566 37 A N 0.446 123.057 122.820 -0.348 0.000 2.498 37 A HA 0.275 4.546 4.320 -0.082 0.000 0.239 37 A C -1.536 175.834 177.584 -0.357 0.000 1.068 37 A CA -0.542 51.063 52.037 -0.719 0.000 0.766 37 A CB -0.058 18.662 19.000 -0.467 0.000 1.003 37 A HN 0.371 nan 8.150 nan 0.000 0.497 38 P HA 0.046 nan 4.420 nan 0.000 0.234 38 P C 0.238 177.233 177.300 -0.508 0.000 1.175 38 P CA 0.729 63.533 63.100 -0.493 0.000 0.801 38 P CB 0.059 31.603 31.700 -0.260 0.000 0.891 39 D N -0.159 120.069 120.400 -0.287 0.000 2.137 39 D HA -0.270 4.321 4.640 -0.082 0.000 0.189 39 D C 0.143 176.425 176.300 -0.030 0.000 0.998 39 D CA 1.321 55.246 54.000 -0.125 0.000 0.839 39 D CB -1.486 39.276 40.800 -0.063 0.000 0.962 39 D HN 0.042 nan 8.370 nan 0.000 0.446 40 Y N 0.222 120.491 120.300 -0.052 0.000 3.661 40 Y HA -0.166 4.335 4.550 -0.082 0.000 0.224 40 Y C -0.337 175.532 175.900 -0.053 0.000 1.342 40 Y CA -0.229 57.822 58.100 -0.081 0.000 1.723 40 Y CB -2.752 35.637 38.460 -0.118 0.000 1.546 40 Y HN 0.160 nan 8.280 nan 0.000 0.631 41 D N 1.031 121.512 120.400 0.136 0.000 2.662 41 D HA -0.006 4.584 4.640 -0.082 0.000 0.233 41 D C 1.125 177.516 176.300 0.152 0.000 1.129 41 D CA 0.829 54.899 54.000 0.116 0.000 0.851 41 D CB 0.633 41.494 40.800 0.101 0.000 1.152 41 D HN 0.441 nan 8.370 nan 0.000 0.507 42 R N 2.249 122.860 120.500 0.185 0.000 2.437 42 R HA 0.033 4.323 4.340 -0.082 0.000 0.257 42 R C 2.054 178.521 176.300 0.280 0.000 0.927 42 R CA 0.436 56.733 56.100 0.329 0.000 1.078 42 R CB 0.062 30.593 30.300 0.384 0.000 1.161 42 R HN 0.515 nan 8.270 nan 0.000 0.529 43 S N 1.385 117.187 115.700 0.171 0.000 2.392 43 S HA -0.339 4.082 4.470 -0.082 0.000 0.232 43 S C 2.018 176.696 174.600 0.129 0.000 1.041 43 S CA 1.580 59.843 58.200 0.106 0.000 1.026 43 S CB -0.167 63.082 63.200 0.083 0.000 0.845 43 S HN 0.406 nan 8.310 nan 0.000 0.465 44 Q N -0.203 119.728 119.800 0.219 0.000 2.135 44 Q HA -0.151 4.140 4.340 -0.082 0.000 0.204 44 Q C 1.973 178.178 176.000 0.340 0.000 0.981 44 Q CA 1.742 57.715 55.803 0.283 0.000 0.856 44 Q CB -0.300 28.651 28.738 0.355 0.000 0.902 44 Q HN 0.935 nan 8.270 nan 0.000 0.425 45 W N -0.034 121.259 121.300 -0.011 0.000 2.574 45 W HA -0.025 4.587 4.660 -0.081 0.000 0.282 45 W C 1.217 177.567 176.519 -0.283 0.000 1.197 45 W CA 0.111 57.160 57.345 -0.494 0.000 1.376 45 W CB -0.099 28.776 29.460 -0.974 0.000 1.091 45 W HN 0.109 nan 8.180 nan 0.000 0.569 46 L N 1.646 122.587 121.223 -0.469 0.000 2.127 46 L HA -0.255 4.035 4.340 -0.082 0.000 0.211 46 L C 1.738 178.371 176.870 -0.394 0.000 1.089 46 L CA 1.800 56.297 54.840 -0.573 0.000 0.757 46 L CB -1.027 40.911 42.059 -0.202 0.000 0.899 46 L HN 0.114 nan 8.230 nan 0.000 0.434 47 N N -0.075 118.509 118.700 -0.193 0.000 2.573 47 N HA -0.163 4.528 4.740 -0.082 0.000 0.187 47 N C 1.027 176.449 175.510 -0.146 0.000 1.107 47 N CA 0.778 53.759 53.050 -0.116 0.000 0.918 47 N CB 0.185 38.660 38.487 -0.021 0.000 0.966 47 N HN 0.575 nan 8.380 nan 0.000 0.448 48 E N -0.115 119.930 120.200 -0.258 0.000 2.676 48 E HA 0.071 4.372 4.350 -0.082 0.000 0.225 48 E C 1.249 177.584 176.600 -0.442 0.000 0.944 48 E CA -0.280 56.002 56.400 -0.196 0.000 1.156 48 E CB 0.084 29.780 29.700 -0.007 0.000 1.117 48 E HN 0.039 nan 8.360 nan 0.000 0.523 49 K N 0.983 120.807 120.400 -0.960 0.000 2.052 49 K HA -0.164 4.106 4.320 -0.082 0.000 0.215 49 K C 0.583 176.613 176.600 -0.951 0.000 1.053 49 K CA 1.946 57.307 56.287 -1.542 0.000 0.934 49 K CB -0.184 31.177 32.500 -1.899 0.000 0.717 49 K HN 0.157 nan 8.250 nan 0.000 0.450 50 F N 0.646 120.385 119.950 -0.352 0.000 2.692 50 F HA 0.162 4.641 4.527 -0.081 0.000 0.303 50 F C 0.539 176.242 175.800 -0.163 0.000 1.114 50 F CA 0.326 58.201 58.000 -0.209 0.000 1.361 50 F CB 0.522 39.421 39.000 -0.168 0.000 1.063 50 F HN -0.078 nan 8.300 nan 0.000 0.550 51 K N 0.183 120.534 120.400 -0.082 0.000 2.618 51 K HA 0.331 4.601 4.320 -0.082 0.000 0.207 51 K C 0.762 177.320 176.600 -0.071 0.000 1.058 51 K CA 0.124 56.381 56.287 -0.050 0.000 1.086 51 K CB 0.468 32.943 32.500 -0.043 0.000 0.827 51 K HN 0.331 nan 8.250 nan 0.000 0.481 52 L N -0.364 120.792 121.223 -0.112 0.000 2.858 52 L HA 0.211 4.501 4.340 -0.082 0.000 0.251 52 L C 0.875 177.674 176.870 -0.118 0.000 1.149 52 L CA 0.098 54.852 54.840 -0.144 0.000 0.955 52 L CB 0.623 42.506 42.059 -0.294 0.000 1.289 52 L HN 0.481 nan 8.230 nan 0.000 0.542 53 G N 1.421 110.174 108.800 -0.079 0.000 2.147 53 G HA2 -0.257 3.654 3.960 -0.082 0.000 0.244 53 G HA3 -0.257 3.654 3.960 -0.082 0.000 0.244 53 G C 0.044 174.903 174.900 -0.069 0.000 1.005 53 G CA -0.084 44.980 45.100 -0.061 0.000 0.713 53 G HN 0.225 nan 8.290 nan 0.000 0.515 54 L N 0.082 121.258 121.223 -0.078 0.000 2.334 54 L HA 0.416 4.706 4.340 -0.082 0.000 0.277 54 L C 1.255 178.094 176.870 -0.052 0.000 1.075 54 L CA -1.014 53.793 54.840 -0.055 0.000 0.804 54 L CB 0.684 42.716 42.059 -0.044 0.000 1.174 54 L HN -0.023 nan 8.230 nan 0.000 0.438 55 D N 1.967 122.325 120.400 -0.071 0.000 2.097 55 D HA -0.093 4.498 4.640 -0.082 0.000 0.197 55 D C 0.210 176.249 176.300 -0.436 0.000 0.984 55 D CA 1.954 55.793 54.000 -0.268 0.000 0.826 55 D CB 0.127 40.765 40.800 -0.269 0.000 0.973 55 D HN 0.310 nan 8.370 nan 0.000 0.460 56 F N 1.033 121.024 119.950 0.069 0.000 2.371 56 F HA 0.319 4.796 4.527 -0.084 0.000 0.343 56 F C -2.288 173.568 175.800 0.093 0.000 1.150 56 F CA -2.286 55.771 58.000 0.095 0.000 1.220 56 F CB 1.212 40.260 39.000 0.079 0.000 1.475 56 F HN -0.347 nan 8.300 nan 0.000 0.521 57 P HA -0.028 nan 4.420 nan 0.000 0.260 57 P C -0.219 177.215 177.300 0.224 0.000 1.172 57 P CA 0.689 63.852 63.100 0.104 0.000 0.760 57 P CB 0.451 31.991 31.700 -0.268 0.000 0.773 58 N N 2.217 121.081 118.700 0.273 0.000 3.020 58 N HA 0.466 5.156 4.740 -0.082 0.000 0.248 58 N C -1.810 173.667 175.510 -0.055 0.000 1.480 58 N CA -0.507 52.652 53.050 0.182 0.000 0.874 58 N CB 1.182 39.761 38.487 0.154 0.000 1.433 58 N HN 0.081 nan 8.380 nan 0.000 0.530 59 L N 1.963 123.061 121.223 -0.209 0.000 2.381 59 L HA 0.559 4.849 4.340 -0.082 0.000 0.274 59 L C -2.201 174.733 176.870 0.107 0.000 0.988 59 L CA -1.502 53.157 54.840 -0.301 0.000 0.824 59 L CB 2.318 43.831 42.059 -0.909 0.000 1.263 59 L HN 0.379 nan 8.230 nan 0.000 0.410 60 P HA 0.290 nan 4.420 nan 0.000 0.278 60 P C -1.709 175.612 177.300 0.036 0.000 1.258 60 P CA -0.344 62.776 63.100 0.032 0.000 0.811 60 P CB 0.960 32.605 31.700 -0.091 0.000 1.063 61 Y N -0.330 119.947 120.300 -0.038 0.000 2.512 61 Y HA 0.763 5.263 4.550 -0.082 0.000 0.348 61 Y C -1.814 174.080 175.900 -0.009 0.000 0.990 61 Y CA -1.840 56.249 58.100 -0.018 0.000 1.033 61 Y CB 1.153 39.615 38.460 0.004 0.000 1.259 61 Y HN 0.212 nan 8.280 nan 0.000 0.461 62 L N 4.680 126.016 121.223 0.189 0.000 2.381 62 L HA 0.642 4.933 4.340 -0.082 0.000 0.274 62 L C -1.515 175.431 176.870 0.128 0.000 0.988 62 L CA -0.889 54.011 54.840 0.101 0.000 0.824 62 L CB 1.410 43.470 42.059 0.001 0.000 1.263 62 L HN 0.758 nan 8.230 nan 0.000 0.410 63 I N 3.990 124.663 120.570 0.172 0.000 2.339 63 I HA 0.335 4.455 4.170 -0.082 0.000 0.290 63 I C -0.898 175.267 176.117 0.079 0.000 0.994 63 I CA -0.431 60.939 61.300 0.115 0.000 1.191 63 I CB 1.630 39.728 38.000 0.163 0.000 1.343 63 I HN 0.542 nan 8.210 nan 0.000 0.458 64 D N 5.608 126.028 120.400 0.033 0.000 2.404 64 D HA 0.439 5.030 4.640 -0.082 0.000 0.267 64 D C 0.634 176.969 176.300 0.058 0.000 1.194 64 D CA 0.415 54.459 54.000 0.074 0.000 0.910 64 D CB 0.900 41.777 40.800 0.129 0.000 1.090 64 D HN 0.836 nan 8.370 nan 0.000 0.511 65 G N 2.842 111.674 108.800 0.055 0.000 2.620 65 G HA2 -0.391 3.519 3.960 -0.082 0.000 0.315 65 G HA3 -0.391 3.519 3.960 -0.082 0.000 0.315 65 G C 1.258 176.172 174.900 0.024 0.000 1.179 65 G CA 0.899 46.023 45.100 0.041 0.000 0.971 65 G HN 0.872 nan 8.290 nan 0.000 0.544 66 S N 0.327 116.039 115.700 0.020 0.000 2.446 66 S HA 0.230 4.651 4.470 -0.082 0.000 0.225 66 S C 1.250 175.844 174.600 -0.010 0.000 1.016 66 S CA 1.182 59.386 58.200 0.007 0.000 0.943 66 S CB 0.188 63.394 63.200 0.011 0.000 0.786 66 S HN 0.678 nan 8.310 nan 0.000 0.508 67 R N 1.931 122.419 120.500 -0.020 0.000 2.298 67 R HA 0.381 4.671 4.340 -0.082 0.000 0.310 67 R C -0.953 175.284 176.300 -0.105 0.000 1.068 67 R CA 0.054 56.106 56.100 -0.081 0.000 0.957 67 R CB 0.548 30.763 30.300 -0.142 0.000 1.003 67 R HN 0.252 nan 8.270 nan 0.000 0.454 68 K N 4.257 124.600 120.400 -0.095 0.000 2.425 68 K HA 0.393 4.664 4.320 -0.082 0.000 0.259 68 K C -0.790 175.766 176.600 -0.073 0.000 0.978 68 K CA -0.211 56.037 56.287 -0.064 0.000 0.883 68 K CB 1.463 33.935 32.500 -0.047 0.000 1.110 68 K HN 0.343 nan 8.250 nan 0.000 0.436 69 I N 1.745 122.273 120.570 -0.070 0.000 2.569 69 I HA 0.361 4.481 4.170 -0.082 0.000 0.296 69 I C 0.108 176.249 176.117 0.041 0.000 1.028 69 I CA -0.578 60.688 61.300 -0.056 0.000 1.082 69 I CB 2.407 40.291 38.000 -0.193 0.000 1.264 69 I HN 0.633 nan 8.210 nan 0.000 0.429 70 T N 1.209 115.807 114.554 0.074 0.000 2.926 70 T HA 0.627 4.928 4.350 -0.082 0.000 0.289 70 T C -1.059 173.681 174.700 0.068 0.000 1.054 70 T CA -0.724 61.439 62.100 0.106 0.000 1.015 70 T CB 1.843 70.806 68.868 0.159 0.000 1.167 70 T HN 0.517 nan 8.240 nan 0.000 0.526 71 Q N 0.514 120.351 119.800 0.063 0.000 2.554 71 Q HA -0.134 4.156 4.340 -0.082 0.000 0.224 71 Q C 1.214 177.227 176.000 0.021 0.000 1.291 71 Q CA 0.669 56.494 55.803 0.037 0.000 0.526 71 Q CB -1.549 27.198 28.738 0.016 0.000 0.663 71 Q HN 1.259 nan 8.270 nan 0.000 0.319 72 S N 1.520 117.232 115.700 0.020 0.000 2.372 72 S HA -0.253 4.168 4.470 -0.082 0.000 0.227 72 S C 1.211 175.817 174.600 0.010 0.000 1.044 72 S CA 1.719 59.919 58.200 0.001 0.000 1.050 72 S CB -0.002 63.195 63.200 -0.004 0.000 0.901 72 S HN 0.638 nan 8.310 nan 0.000 0.447 73 N N 2.511 121.226 118.700 0.025 0.000 2.188 73 N HA 0.099 4.790 4.740 -0.082 0.000 0.184 73 N C 2.032 177.530 175.510 -0.019 0.000 1.018 73 N CA 1.387 54.457 53.050 0.033 0.000 0.858 73 N CB -0.943 37.580 38.487 0.059 0.000 0.989 73 N HN 0.646 nan 8.380 nan 0.000 0.426 74 A N 1.218 124.032 122.820 -0.009 0.000 1.933 74 A HA -0.059 4.212 4.320 -0.082 0.000 0.218 74 A C 2.310 179.889 177.584 -0.008 0.000 1.175 74 A CA 0.847 52.876 52.037 -0.015 0.000 0.628 74 A CB -0.610 18.392 19.000 0.002 0.000 0.814 74 A HN 0.192 nan 8.150 nan 0.000 0.444 75 I N -0.780 119.787 120.570 -0.005 0.000 2.179 75 I HA -0.292 3.828 4.170 -0.082 0.000 0.242 75 I C 2.654 178.775 176.117 0.005 0.000 1.088 75 I CA 1.233 62.543 61.300 0.016 0.000 1.357 75 I CB -0.358 37.637 38.000 -0.008 0.000 1.051 75 I HN 0.232 nan 8.210 nan 0.000 0.409 76 M N 0.223 119.784 119.600 -0.066 0.000 2.082 76 M HA -0.224 4.206 4.480 -0.082 0.000 0.258 76 M C 2.466 178.523 176.300 -0.404 0.000 1.069 76 M CA 1.868 57.071 55.300 -0.162 0.000 1.102 76 M CB -1.281 31.289 32.600 -0.051 0.000 1.336 76 M HN 0.177 nan 8.290 nan 0.000 0.404 77 R N -1.392 118.846 120.500 -0.437 0.000 2.081 77 R HA -0.205 4.085 4.340 -0.082 0.000 0.235 77 R C 2.205 178.363 176.300 -0.236 0.000 1.131 77 R CA 1.659 57.474 56.100 -0.475 0.000 0.960 77 R CB -0.686 29.453 30.300 -0.268 0.000 0.856 77 R HN 0.329 nan 8.270 nan 0.000 0.436 78 Y N 1.591 121.769 120.300 -0.203 0.000 2.053 78 Y HA -0.273 4.232 4.550 -0.075 0.000 0.277 78 Y C 1.857 177.678 175.900 -0.131 0.000 1.159 78 Y CA 1.820 59.838 58.100 -0.136 0.000 1.125 78 Y CB -0.442 37.964 38.460 -0.089 0.000 0.969 78 Y HN -0.048 nan 8.280 nan 0.000 0.492 79 L N -0.219 120.896 121.223 -0.181 0.000 2.141 79 L HA -0.168 4.122 4.340 -0.082 0.000 0.209 79 L C 2.766 179.542 176.870 -0.156 0.000 1.094 79 L CA 0.958 55.687 54.840 -0.185 0.000 0.763 79 L CB -1.019 41.001 42.059 -0.065 0.000 0.908 79 L HN 0.348 nan 8.230 nan 0.000 0.437 80 A N 0.314 123.007 122.820 -0.212 0.000 1.877 80 A HA -0.208 4.062 4.320 -0.082 0.000 0.216 80 A C 2.467 179.949 177.584 -0.169 0.000 1.186 80 A CA 1.577 53.527 52.037 -0.144 0.000 0.620 80 A CB -0.451 18.403 19.000 -0.243 0.000 0.822 80 A HN 0.306 nan 8.150 nan 0.000 0.443 81 R N -0.709 119.631 120.500 -0.267 0.000 2.075 81 R HA -0.111 4.179 4.340 -0.082 0.000 0.232 81 R C 2.392 178.395 176.300 -0.496 0.000 1.126 81 R CA 1.568 57.466 56.100 -0.336 0.000 0.963 81 R CB -0.289 29.851 30.300 -0.267 0.000 0.858 81 R HN 0.602 nan 8.270 nan 0.000 0.435 82 K N -0.006 120.079 120.400 -0.526 0.000 2.103 82 K HA -0.162 4.109 4.320 -0.082 0.000 0.207 82 K C 0.939 177.161 176.600 -0.630 0.000 1.048 82 K CA 1.400 57.306 56.287 -0.634 0.000 0.930 82 K CB 0.098 32.126 32.500 -0.786 0.000 0.716 82 K HN 0.348 nan 8.250 nan 0.000 0.444 83 H N -1.070 117.858 119.070 -0.237 0.000 2.528 83 H HA 0.100 4.594 4.556 -0.103 0.000 0.282 83 H C -0.627 174.727 175.328 0.044 0.000 1.097 83 H CA -0.110 55.901 56.048 -0.061 0.000 1.121 83 H CB 0.288 30.007 29.762 -0.071 0.000 1.590 83 H HN 0.302 nan 8.280 nan 0.000 0.553 84 H N 0.523 119.603 119.070 0.016 0.000 2.748 84 H HA -0.139 4.359 4.556 -0.096 0.000 0.322 84 H C 0.204 175.576 175.328 0.072 0.000 1.208 84 H CA 0.430 56.495 56.048 0.029 0.000 1.151 84 H CB -1.773 28.000 29.762 0.018 0.000 1.505 84 H HN 0.401 nan 8.280 nan 0.000 0.429 85 L N 0.167 121.466 121.223 0.126 0.000 3.141 85 L HA 0.203 4.493 4.340 -0.082 0.000 0.267 85 L C 0.761 177.765 176.870 0.223 0.000 1.281 85 L CA -0.090 54.854 54.840 0.174 0.000 1.037 85 L CB 0.529 42.696 42.059 0.180 0.000 1.407 85 L HN 0.235 nan 8.230 nan 0.000 0.566 86 C N -1.077 118.335 119.300 0.186 0.000 2.451 86 C HA 0.773 5.184 4.460 -0.082 0.000 0.391 86 C C 1.286 176.371 174.990 0.159 0.000 1.286 86 C CA -1.066 58.088 59.018 0.225 0.000 1.935 86 C CB 0.648 28.498 27.740 0.183 0.000 2.188 86 C HN 0.484 nan 8.230 nan 0.000 0.523 87 G N -0.026 108.862 108.800 0.146 0.000 2.491 87 G HA2 0.380 4.290 3.960 -0.082 0.000 0.242 87 G HA3 0.380 4.290 3.960 -0.082 0.000 0.242 87 G C 0.090 175.050 174.900 0.098 0.000 1.266 87 G CA -0.070 45.098 45.100 0.112 0.000 0.844 87 G HN 0.894 nan 8.290 nan 0.000 0.571 88 E N -0.590 119.661 120.200 0.085 0.000 2.460 88 E HA 0.102 4.403 4.350 -0.082 0.000 0.200 88 E C 1.282 177.919 176.600 0.061 0.000 1.011 88 E CA 0.386 56.830 56.400 0.074 0.000 0.912 88 E CB 0.687 30.428 29.700 0.069 0.000 0.953 88 E HN 0.577 nan 8.360 nan 0.000 0.494 89 T N -2.110 112.480 114.554 0.060 0.000 2.942 89 T HA 0.272 4.573 4.350 -0.082 0.000 0.289 89 T C 0.924 175.656 174.700 0.054 0.000 1.044 89 T CA -0.765 61.365 62.100 0.050 0.000 1.023 89 T CB 2.188 71.082 68.868 0.043 0.000 1.123 89 T HN -0.178 nan 8.240 nan 0.000 0.512 90 E N 0.756 120.984 120.200 0.046 0.000 2.070 90 E HA -0.233 4.068 4.350 -0.082 0.000 0.197 90 E C 1.848 178.480 176.600 0.052 0.000 1.004 90 E CA 2.365 58.793 56.400 0.047 0.000 0.805 90 E CB -0.294 29.429 29.700 0.038 0.000 0.744 90 E HN 0.878 nan 8.360 nan 0.000 0.451 91 E N 0.203 120.432 120.200 0.048 0.000 2.072 91 E HA -0.194 4.106 4.350 -0.082 0.000 0.191 91 E C 1.890 178.530 176.600 0.067 0.000 0.985 91 E CA 1.620 58.051 56.400 0.051 0.000 0.801 91 E CB -0.137 29.584 29.700 0.036 0.000 0.750 91 E HN 0.427 nan 8.360 nan 0.000 0.452 92 E N 0.115 120.355 120.200 0.066 0.000 2.077 92 E HA -0.161 4.140 4.350 -0.082 0.000 0.193 92 E C 2.274 178.931 176.600 0.095 0.000 0.989 92 E CA 1.047 57.496 56.400 0.082 0.000 0.800 92 E CB -0.072 29.677 29.700 0.083 0.000 0.746 92 E HN 0.238 nan 8.360 nan 0.000 0.452 93 R N 0.366 120.919 120.500 0.087 0.000 2.096 93 R HA -0.109 4.182 4.340 -0.082 0.000 0.235 93 R C 2.371 178.725 176.300 0.090 0.000 1.127 93 R CA 0.994 57.150 56.100 0.093 0.000 0.968 93 R CB -0.385 29.964 30.300 0.081 0.000 0.861 93 R HN 0.219 nan 8.270 nan 0.000 0.440 94 I N 0.602 121.223 120.570 0.085 0.000 2.179 94 I HA -0.270 3.851 4.170 -0.082 0.000 0.242 94 I C 2.671 178.854 176.117 0.110 0.000 1.088 94 I CA 1.363 62.713 61.300 0.082 0.000 1.357 94 I CB -0.180 37.866 38.000 0.076 0.000 1.051 94 I HN 0.107 nan 8.210 nan 0.000 0.409 95 R N 0.479 121.078 120.500 0.165 0.000 2.080 95 R HA -0.198 4.092 4.340 -0.082 0.000 0.236 95 R C 2.419 178.839 176.300 0.199 0.000 1.137 95 R CA 1.680 57.961 56.100 0.302 0.000 0.943 95 R CB -0.614 29.865 30.300 0.298 0.000 0.846 95 R HN 0.394 nan 8.270 nan 0.000 0.431 96 A N 1.808 124.701 122.820 0.123 0.000 1.851 96 A HA -0.230 4.041 4.320 -0.082 0.000 0.216 96 A C 1.664 179.256 177.584 0.014 0.000 1.195 96 A CA 2.101 54.154 52.037 0.026 0.000 0.622 96 A CB -0.626 18.390 19.000 0.025 0.000 0.831 96 A HN 0.247 nan 8.150 nan 0.000 0.444 97 D N -0.003 120.433 120.400 0.059 0.000 2.117 97 D HA -0.129 4.462 4.640 -0.082 0.000 0.197 97 D C 1.850 178.149 176.300 -0.002 0.000 0.987 97 D CA 1.262 55.294 54.000 0.052 0.000 0.829 97 D CB -0.474 40.360 40.800 0.058 0.000 0.961 97 D HN 0.539 nan 8.370 nan 0.000 0.460 98 I N 0.496 121.052 120.570 -0.024 0.000 2.179 98 I HA -0.230 3.890 4.170 -0.082 0.000 0.242 98 I C 2.445 178.457 176.117 -0.175 0.000 1.088 98 I CA 0.622 61.858 61.300 -0.106 0.000 1.357 98 I CB -0.128 37.779 38.000 -0.155 0.000 1.051 98 I HN -0.112 nan 8.210 nan 0.000 0.409 99 V N 0.720 120.529 119.914 -0.175 0.000 2.295 99 V HA -0.327 3.743 4.120 -0.082 0.000 0.246 99 V C 2.509 178.513 176.094 -0.149 0.000 1.049 99 V CA 2.229 64.397 62.300 -0.220 0.000 1.024 99 V CB -0.672 31.049 31.823 -0.170 0.000 0.648 99 V HN 0.515 nan 8.190 nan 0.000 0.447 100 E N 0.336 120.480 120.200 -0.095 0.000 2.065 100 E HA -0.292 4.009 4.350 -0.082 0.000 0.201 100 E C 2.023 178.617 176.600 -0.012 0.000 1.016 100 E CA 1.961 58.347 56.400 -0.022 0.000 0.818 100 E CB -0.193 29.558 29.700 0.085 0.000 0.749 100 E HN 0.664 nan 8.360 nan 0.000 0.453 101 N N -0.097 118.586 118.700 -0.028 0.000 2.300 101 N HA -0.144 4.547 4.740 -0.082 0.000 0.179 101 N C 1.922 177.400 175.510 -0.053 0.000 1.016 101 N CA 0.715 53.749 53.050 -0.027 0.000 0.876 101 N CB -0.097 38.373 38.487 -0.029 0.000 0.979 101 N HN 0.165 nan 8.380 nan 0.000 0.432 102 Q N 1.481 121.218 119.800 -0.104 0.000 2.084 102 Q HA -0.039 4.252 4.340 -0.082 0.000 0.202 102 Q C 1.996 177.962 176.000 -0.056 0.000 0.978 102 Q CA 1.157 56.876 55.803 -0.140 0.000 0.844 102 Q CB -0.392 28.180 28.738 -0.278 0.000 0.898 102 Q HN 0.059 nan 8.270 nan 0.000 0.426 103 V N 0.359 120.260 119.914 -0.021 0.000 2.332 103 V HA -0.279 3.792 4.120 -0.082 0.000 0.248 103 V C 2.272 178.387 176.094 0.034 0.000 1.055 103 V CA 2.006 64.317 62.300 0.017 0.000 1.038 103 V CB -0.537 31.269 31.823 -0.028 0.000 0.651 103 V HN 0.478 nan 8.190 nan 0.000 0.450 104 M N -0.171 119.442 119.600 0.022 0.000 2.236 104 M HA -0.068 4.362 4.480 -0.082 0.000 0.266 104 M C 1.631 177.954 176.300 0.038 0.000 1.070 104 M CA 1.605 56.928 55.300 0.037 0.000 1.137 104 M CB -0.533 32.086 32.600 0.033 0.000 1.378 104 M HN 0.250 nan 8.290 nan 0.000 0.426 105 D N 0.503 120.914 120.400 0.018 0.000 2.103 105 D HA -0.187 4.404 4.640 -0.082 0.000 0.190 105 D C 1.571 177.907 176.300 0.061 0.000 0.997 105 D CA 1.881 55.892 54.000 0.019 0.000 0.833 105 D CB -0.693 40.097 40.800 -0.017 0.000 0.961 105 D HN 0.569 nan 8.370 nan 0.000 0.447 106 N N 0.078 118.821 118.700 0.071 0.000 2.223 106 N HA -0.123 4.568 4.740 -0.082 0.000 0.185 106 N C 1.861 177.527 175.510 0.260 0.000 1.016 106 N CA 0.361 53.507 53.050 0.159 0.000 0.863 106 N CB 0.116 38.642 38.487 0.065 0.000 0.983 106 N HN 0.079 nan 8.380 nan 0.000 0.429 107 R N 0.385 120.982 120.500 0.162 0.000 2.070 107 R HA -0.102 4.189 4.340 -0.082 0.000 0.233 107 R C 1.795 178.144 176.300 0.082 0.000 1.137 107 R CA 1.395 57.579 56.100 0.140 0.000 0.945 107 R CB -0.048 30.310 30.300 0.095 0.000 0.845 107 R HN 0.108 nan 8.270 nan 0.000 0.430 108 M N 0.982 120.613 119.600 0.053 0.000 2.065 108 M HA -0.196 4.235 4.480 -0.082 0.000 0.259 108 M C 2.104 178.382 176.300 -0.038 0.000 1.069 108 M CA 1.776 57.077 55.300 0.003 0.000 1.110 108 M CB -0.655 31.953 32.600 0.014 0.000 1.328 108 M HN 0.175 nan 8.290 nan 0.000 0.405 109 Q N -0.773 119.042 119.800 0.026 0.000 2.077 109 Q HA -0.245 4.046 4.340 -0.082 0.000 0.206 109 Q C 2.051 177.897 176.000 -0.256 0.000 0.989 109 Q CA 1.622 57.432 55.803 0.012 0.000 0.853 109 Q CB -0.688 28.209 28.738 0.264 0.000 0.907 109 Q HN 0.336 nan 8.270 nan 0.000 0.418 110 L N 0.662 121.771 121.223 -0.191 0.000 1.970 110 L HA -0.192 4.098 4.340 -0.082 0.000 0.212 110 L C 2.081 178.663 176.870 -0.479 0.000 1.071 110 L CA 1.704 56.221 54.840 -0.539 0.000 0.751 110 L CB -0.500 41.300 42.059 -0.432 0.000 0.889 110 L HN 0.187 nan 8.230 nan 0.000 0.432 111 I N -1.434 118.953 120.570 -0.306 0.000 2.286 111 I HA -0.308 3.813 4.170 -0.082 0.000 0.248 111 I C 2.239 178.091 176.117 -0.442 0.000 1.115 111 I CA 0.970 61.972 61.300 -0.498 0.000 1.392 111 I CB -0.410 37.338 38.000 -0.420 0.000 1.065 111 I HN 0.266 nan 8.210 nan 0.000 0.418 112 M N 0.018 119.444 119.600 -0.290 0.000 2.279 112 M HA -0.100 4.331 4.480 -0.082 0.000 0.264 112 M C 2.189 178.353 176.300 -0.226 0.000 1.062 112 M CA 1.589 56.768 55.300 -0.200 0.000 1.099 112 M CB -1.062 31.458 32.600 -0.134 0.000 1.394 112 M HN 0.372 nan 8.290 nan 0.000 0.426 113 L N -3.293 117.706 121.223 -0.373 0.000 2.446 113 L HA 0.062 4.353 4.340 -0.082 0.000 0.219 113 L C 1.840 178.715 176.870 0.009 0.000 1.116 113 L CA 0.720 55.390 54.840 -0.282 0.000 0.844 113 L CB -0.594 41.100 42.059 -0.609 0.000 0.970 113 L HN 0.043 nan 8.230 nan 0.000 0.457 114 C N -0.432 118.790 119.300 -0.130 0.000 2.590 114 C HA 0.231 4.642 4.460 -0.082 0.000 0.272 114 C C 1.543 176.513 174.990 -0.032 0.000 1.338 114 C CA -0.203 58.788 59.018 -0.044 0.000 1.746 114 C CB -0.694 26.851 27.740 -0.325 0.000 2.020 114 C HN 0.554 nan 8.230 nan 0.000 0.531 115 F N 1.745 121.532 119.950 -0.271 0.000 2.730 115 F HA 0.290 4.767 4.527 -0.083 0.000 0.295 115 F C 0.690 176.426 175.800 -0.107 0.000 1.143 115 F CA -0.746 57.124 58.000 -0.217 0.000 1.367 115 F CB -1.245 37.607 39.000 -0.245 0.000 0.970 115 F HN 0.337 nan 8.300 nan 0.000 0.514 116 N N 1.705 120.470 118.700 0.107 0.000 2.424 116 N HA 0.173 4.863 4.740 -0.082 0.000 0.271 116 N C -2.074 173.500 175.510 0.108 0.000 0.985 116 N CA -1.643 51.458 53.050 0.085 0.000 0.921 116 N CB 2.154 40.679 38.487 0.063 0.000 1.149 116 N HN -0.175 nan 8.380 nan 0.000 0.492 117 P HA -0.081 nan 4.420 nan 0.000 0.221 117 P C -0.113 177.242 177.300 0.092 0.000 1.145 117 P CA 1.263 64.402 63.100 0.064 0.000 0.795 117 P CB 0.227 31.950 31.700 0.038 0.000 0.775 118 D N -2.343 118.112 120.400 0.092 0.000 2.587 118 D HA 0.074 4.665 4.640 -0.082 0.000 0.233 118 D C 1.094 177.463 176.300 0.115 0.000 1.213 118 D CA -0.515 53.537 54.000 0.088 0.000 0.827 118 D CB -0.768 40.059 40.800 0.045 0.000 1.006 118 D HN -0.150 nan 8.370 nan 0.000 0.490 119 F N 1.135 121.092 119.950 0.012 0.000 2.032 119 F HA -0.295 4.182 4.527 -0.083 0.000 0.297 119 F C 2.121 177.947 175.800 0.044 0.000 1.125 119 F CA 1.744 59.757 58.000 0.021 0.000 1.202 119 F CB 0.067 39.098 39.000 0.051 0.000 0.958 119 F HN 0.040 nan 8.300 nan 0.000 0.491 120 E N 0.479 120.739 120.200 0.100 0.000 2.085 120 E HA -0.210 4.090 4.350 -0.082 0.000 0.194 120 E C 2.138 178.713 176.600 -0.041 0.000 0.994 120 E CA 1.659 58.078 56.400 0.032 0.000 0.801 120 E CB -0.265 29.532 29.700 0.161 0.000 0.743 120 E HN 0.494 nan 8.360 nan 0.000 0.453 121 K N -0.264 120.127 120.400 -0.014 0.000 2.243 121 K HA 0.060 4.331 4.320 -0.082 0.000 0.201 121 K C 2.075 178.652 176.600 -0.039 0.000 1.051 121 K CA 0.455 56.733 56.287 -0.016 0.000 0.970 121 K CB 0.184 32.687 32.500 0.006 0.000 0.755 121 K HN -0.035 nan 8.250 nan 0.000 0.465 122 Q N 0.537 120.296 119.800 -0.068 0.000 2.392 122 Q HA 0.007 4.298 4.340 -0.082 0.000 0.203 122 Q C 1.618 177.559 176.000 -0.098 0.000 0.917 122 Q CA 0.391 56.156 55.803 -0.063 0.000 0.939 122 Q CB 0.449 29.155 28.738 -0.055 0.000 1.063 122 Q HN 0.228 nan 8.270 nan 0.000 0.516 123 K N 1.210 121.483 120.400 -0.211 0.000 1.991 123 K HA -0.154 4.117 4.320 -0.082 0.000 0.212 123 K C -0.941 175.640 176.600 -0.031 0.000 1.049 123 K CA 1.421 57.571 56.287 -0.229 0.000 0.932 123 K CB -0.517 31.734 32.500 -0.415 0.000 0.717 123 K HN 0.033 nan 8.250 nan 0.000 0.441 124 P HA -0.161 nan 4.420 nan 0.000 0.220 124 P C 0.551 177.867 177.300 0.027 0.000 1.144 124 P CA 1.293 64.396 63.100 0.004 0.000 0.800 124 P CB 0.092 31.789 31.700 -0.005 0.000 0.772 125 E N -1.456 118.764 120.200 0.035 0.000 2.122 125 E HA -0.093 4.207 4.350 -0.082 0.000 0.190 125 E C 1.625 178.275 176.600 0.082 0.000 0.977 125 E CA 0.634 57.062 56.400 0.045 0.000 0.820 125 E CB -1.082 28.641 29.700 0.039 0.000 0.770 125 E HN 0.076 nan 8.360 nan 0.000 0.462 126 F N 1.103 121.022 119.950 -0.051 0.000 2.171 126 F HA -0.070 4.408 4.527 -0.083 0.000 0.300 126 F C 1.669 177.468 175.800 -0.001 0.000 1.090 126 F CA 1.322 59.292 58.000 -0.050 0.000 1.293 126 F CB -0.085 38.841 39.000 -0.124 0.000 1.013 126 F HN 0.042 nan 8.300 nan 0.000 0.486 127 L N -0.451 120.840 121.223 0.113 0.000 2.191 127 L HA -0.199 4.092 4.340 -0.082 0.000 0.212 127 L C 2.336 179.198 176.870 -0.014 0.000 1.103 127 L CA 1.140 56.019 54.840 0.065 0.000 0.769 127 L CB -0.969 41.153 42.059 0.106 0.000 0.908 127 L HN 0.056 nan 8.230 nan 0.000 0.438 128 K N 0.432 120.822 120.400 -0.017 0.000 2.097 128 K HA -0.141 4.129 4.320 -0.082 0.000 0.206 128 K C 2.220 178.776 176.600 -0.073 0.000 1.049 128 K CA 2.013 58.284 56.287 -0.027 0.000 0.933 128 K CB -0.249 32.243 32.500 -0.014 0.000 0.717 128 K HN 0.501 nan 8.250 nan 0.000 0.442 129 T N -0.800 113.662 114.554 -0.154 0.000 3.055 129 T HA 0.027 4.327 4.350 -0.082 0.000 0.265 129 T C 1.943 176.493 174.700 -0.249 0.000 1.111 129 T CA 0.339 62.315 62.100 -0.208 0.000 1.118 129 T CB -0.282 68.422 68.868 -0.274 0.000 0.909 129 T HN 0.069 nan 8.240 nan 0.000 0.501 130 I N 2.392 122.804 120.570 -0.263 0.000 2.208 130 I HA -0.090 4.030 4.170 -0.082 0.000 0.245 130 I C -0.296 175.764 176.117 -0.095 0.000 1.097 130 I CA 1.322 62.517 61.300 -0.176 0.000 1.363 130 I CB -1.272 36.708 38.000 -0.033 0.000 1.051 130 I HN 0.260 nan 8.210 nan 0.000 0.413 131 P HA -0.166 nan 4.420 nan 0.000 0.218 131 P C 1.338 178.620 177.300 -0.030 0.000 1.149 131 P CA 1.527 64.668 63.100 0.069 0.000 0.817 131 P CB 0.033 31.825 31.700 0.154 0.000 0.785 132 E N -0.051 120.110 120.200 -0.065 0.000 2.285 132 E HA -0.075 4.225 4.350 -0.082 0.000 0.194 132 E C 1.927 178.421 176.600 -0.177 0.000 0.997 132 E CA 0.788 57.132 56.400 -0.094 0.000 0.845 132 E CB -0.296 29.361 29.700 -0.072 0.000 0.782 132 E HN 0.180 nan 8.360 nan 0.000 0.491 133 K N -0.255 120.020 120.400 -0.209 0.000 2.009 133 K HA -0.151 4.120 4.320 -0.082 0.000 0.210 133 K C 1.876 178.334 176.600 -0.236 0.000 1.049 133 K CA 1.453 57.593 56.287 -0.246 0.000 0.929 133 K CB -0.143 32.183 32.500 -0.289 0.000 0.714 133 K HN 0.139 nan 8.250 nan 0.000 0.440 134 M N 1.448 120.866 119.600 -0.304 0.000 2.159 134 M HA -0.134 4.296 4.480 -0.082 0.000 0.263 134 M C 2.062 177.934 176.300 -0.713 0.000 1.063 134 M CA 1.516 56.553 55.300 -0.438 0.000 1.110 134 M CB -0.729 31.526 32.600 -0.576 0.000 1.374 134 M HN 0.097 nan 8.290 nan 0.000 0.411 135 K N 0.437 120.391 120.400 -0.743 0.000 2.032 135 K HA -0.145 4.126 4.320 -0.082 0.000 0.209 135 K C 1.950 178.418 176.600 -0.219 0.000 1.048 135 K CA 1.189 57.182 56.287 -0.490 0.000 0.927 135 K CB -0.149 32.297 32.500 -0.090 0.000 0.712 135 K HN 0.284 nan 8.250 nan 0.000 0.441 136 L N -0.024 121.070 121.223 -0.214 0.000 2.013 136 L HA -0.260 4.030 4.340 -0.082 0.000 0.212 136 L C 2.457 179.234 176.870 -0.155 0.000 1.073 136 L CA 1.666 56.382 54.840 -0.208 0.000 0.753 136 L CB -0.851 41.006 42.059 -0.337 0.000 0.890 136 L HN 0.248 nan 8.230 nan 0.000 0.432 137 Y N -0.237 119.994 120.300 -0.115 0.000 2.114 137 Y HA -0.273 4.228 4.550 -0.082 0.000 0.284 137 Y C 3.157 179.119 175.900 0.104 0.000 1.143 137 Y CA 1.830 59.954 58.100 0.040 0.000 1.135 137 Y CB -0.813 37.627 38.460 -0.034 0.000 0.980 137 Y HN 0.114 nan 8.280 nan 0.000 0.499 138 S N -0.028 115.742 115.700 0.117 0.000 2.369 138 S HA -0.262 4.159 4.470 -0.082 0.000 0.225 138 S C 1.977 176.626 174.600 0.081 0.000 1.043 138 S CA 1.955 60.205 58.200 0.082 0.000 1.074 138 S CB -0.342 62.931 63.200 0.122 0.000 0.962 138 S HN 0.517 nan 8.310 nan 0.000 0.433 139 E N -0.529 119.718 120.200 0.079 0.000 2.153 139 E HA -0.133 4.167 4.350 -0.082 0.000 0.194 139 E C 1.829 178.478 176.600 0.083 0.000 0.988 139 E CA 1.016 57.457 56.400 0.068 0.000 0.811 139 E CB -0.355 29.379 29.700 0.058 0.000 0.746 139 E HN 0.694 nan 8.360 nan 0.000 0.466 140 F N 1.450 121.387 119.950 -0.022 0.000 2.206 140 F HA -0.112 4.364 4.527 -0.084 0.000 0.298 140 F C 2.107 177.892 175.800 -0.025 0.000 1.090 140 F CA 0.631 58.629 58.000 -0.002 0.000 1.323 140 F CB -0.036 38.983 39.000 0.032 0.000 1.028 140 F HN -0.038 nan 8.300 nan 0.000 0.492 141 L N 0.113 121.299 121.223 -0.062 0.000 2.044 141 L HA 0.219 4.509 4.340 -0.082 0.000 0.205 141 L C 1.713 178.387 176.870 -0.326 0.000 1.075 141 L CA 1.599 56.188 54.840 -0.419 0.000 0.747 141 L CB -1.135 40.535 42.059 -0.648 0.000 0.903 141 L HN 0.414 nan 8.230 nan 0.000 0.435 142 G N -0.386 108.303 108.800 -0.185 0.000 2.550 142 G HA2 -0.448 3.462 3.960 -0.082 0.000 0.277 142 G HA3 -0.448 3.462 3.960 -0.082 0.000 0.277 142 G C 0.886 175.695 174.900 -0.153 0.000 1.190 142 G CA 0.517 45.531 45.100 -0.144 0.000 0.971 142 G HN 0.354 nan 8.290 nan 0.000 0.559 143 K N 0.630 120.947 120.400 -0.139 0.000 2.393 143 K HA 0.161 4.431 4.320 -0.082 0.000 0.193 143 K C 1.451 177.960 176.600 -0.152 0.000 1.026 143 K CA -0.090 56.123 56.287 -0.124 0.000 1.064 143 K CB 0.063 32.509 32.500 -0.090 0.000 0.833 143 K HN 0.390 nan 8.250 nan 0.000 0.521 144 R N 0.865 121.250 120.500 -0.191 0.000 2.698 144 R HA -0.033 4.258 4.340 -0.082 0.000 0.266 144 R C -1.755 174.382 176.300 -0.271 0.000 1.026 144 R CA -1.015 54.965 56.100 -0.199 0.000 1.102 144 R CB 0.248 30.414 30.300 -0.224 0.000 0.978 144 R HN -0.011 nan 8.270 nan 0.000 0.436 145 P HA -0.088 nan 4.420 nan 0.000 0.217 145 P C -0.630 176.089 177.300 -0.969 0.000 1.154 145 P CA 1.124 63.854 63.100 -0.617 0.000 0.841 145 P CB 0.221 31.593 31.700 -0.547 0.000 0.788 146 W N -2.891 118.412 121.300 0.006 0.000 2.799 146 W HA 0.439 5.061 4.660 -0.065 0.000 0.349 146 W C 0.809 177.275 176.519 -0.088 0.000 1.100 146 W CA -0.940 56.441 57.345 0.061 0.000 1.174 146 W CB 0.235 29.772 29.460 0.127 0.000 1.427 146 W HN -0.275 nan 8.180 nan 0.000 0.547 147 F N 1.247 121.325 119.950 0.214 0.000 2.269 147 F HA -0.153 4.323 4.527 -0.085 0.000 0.301 147 F C 2.158 178.000 175.800 0.069 0.000 1.082 147 F CA 2.063 60.098 58.000 0.059 0.000 1.360 147 F CB -0.499 38.534 39.000 0.055 0.000 1.041 147 F HN 0.509 nan 8.300 nan 0.000 0.512 148 A N -1.002 121.986 122.820 0.280 0.000 2.030 148 A HA 0.496 4.766 4.320 -0.082 0.000 0.215 148 A C 1.672 179.317 177.584 0.102 0.000 1.164 148 A CA 1.253 53.395 52.037 0.175 0.000 0.697 148 A CB -0.643 18.452 19.000 0.157 0.000 0.827 148 A HN 0.479 nan 8.150 nan 0.000 0.457 149 G N -1.031 107.847 108.800 0.130 0.000 2.174 149 G HA2 -0.086 3.825 3.960 -0.082 0.000 0.070 149 G HA3 -0.086 3.825 3.960 -0.082 0.000 0.070 149 G C 0.069 175.083 174.900 0.190 0.000 1.120 149 G CA 0.385 45.539 45.100 0.092 0.000 1.194 149 G HN 0.013 nan 8.290 nan 0.000 0.435 150 D N 0.844 121.341 120.400 0.163 0.000 2.078 150 D HA 0.057 4.647 4.640 -0.082 0.000 0.193 150 D C 1.171 177.638 176.300 0.279 0.000 0.990 150 D CA 1.262 55.375 54.000 0.188 0.000 0.827 150 D CB 0.064 40.931 40.800 0.112 0.000 0.975 150 D HN 0.191 nan 8.370 nan 0.000 0.451 151 K N 0.107 120.603 120.400 0.160 0.000 2.303 151 K HA 0.354 4.625 4.320 -0.082 0.000 0.233 151 K C -0.818 175.643 176.600 -0.232 0.000 1.046 151 K CA -1.052 55.234 56.287 -0.002 0.000 0.895 151 K CB 1.528 34.016 32.500 -0.021 0.000 1.220 151 K HN -0.270 nan 8.250 nan 0.000 0.470 152 V N 1.968 121.454 119.914 -0.712 0.000 2.673 152 V HA 0.194 4.265 4.120 -0.082 0.000 0.303 152 V C 0.626 176.624 176.094 -0.159 0.000 1.046 152 V CA 0.427 62.280 62.300 -0.744 0.000 1.126 152 V CB 0.430 31.683 31.823 -0.950 0.000 0.934 152 V HN 0.966 nan 8.190 nan 0.000 0.487 153 T N 1.474 116.040 114.554 0.019 0.000 2.804 153 T HA 0.441 4.741 4.350 -0.082 0.000 0.290 153 T C 0.550 175.393 174.700 0.238 0.000 1.099 153 T CA -0.105 62.077 62.100 0.137 0.000 1.011 153 T CB 1.199 70.133 68.868 0.110 0.000 1.291 153 T HN 0.560 nan 8.240 nan 0.000 0.523 154 Y N 0.859 121.257 120.300 0.163 0.000 2.497 154 Y HA 0.140 4.638 4.550 -0.087 0.000 0.292 154 Y C 2.063 178.135 175.900 0.287 0.000 1.137 154 Y CA 0.809 59.023 58.100 0.191 0.000 1.285 154 Y CB -1.428 37.046 38.460 0.023 0.000 0.991 154 Y HN 0.406 nan 8.280 nan 0.000 0.556 155 V N -1.748 117.834 119.914 -0.553 0.000 2.913 155 V HA -0.171 3.899 4.120 -0.082 0.000 0.260 155 V C 1.636 177.736 176.094 0.011 0.000 1.098 155 V CA 1.855 63.933 62.300 -0.370 0.000 1.121 155 V CB -0.507 31.056 31.823 -0.433 0.000 0.714 155 V HN 0.346 nan 8.190 nan 0.000 0.487 156 D N 0.446 120.978 120.400 0.220 0.000 2.178 156 D HA -0.098 4.492 4.640 -0.082 0.000 0.202 156 D C 1.891 178.271 176.300 0.134 0.000 0.974 156 D CA 1.483 55.720 54.000 0.394 0.000 0.841 156 D CB -0.143 40.984 40.800 0.545 0.000 0.953 156 D HN 0.575 nan 8.370 nan 0.000 0.478 157 F N 1.146 121.140 119.950 0.074 0.000 2.134 157 F HA -0.115 4.362 4.527 -0.084 0.000 0.299 157 F C 2.477 178.277 175.800 0.001 0.000 1.097 157 F CA 0.705 58.698 58.000 -0.012 0.000 1.264 157 F CB -0.434 38.638 39.000 0.121 0.000 1.001 157 F HN -0.096 nan 8.300 nan 0.000 0.479 158 L N -0.626 120.715 121.223 0.196 0.000 2.005 158 L HA -0.190 4.101 4.340 -0.082 0.000 0.207 158 L C 2.782 179.636 176.870 -0.027 0.000 1.072 158 L CA 1.232 56.122 54.840 0.085 0.000 0.744 158 L CB -1.227 40.855 42.059 0.039 0.000 0.895 158 L HN 0.122 nan 8.230 nan 0.000 0.433 159 A N -0.559 122.193 122.820 -0.114 0.000 1.883 159 A HA -0.303 3.967 4.320 -0.082 0.000 0.217 159 A C 2.233 179.784 177.584 -0.055 0.000 1.186 159 A CA 1.823 53.674 52.037 -0.310 0.000 0.624 159 A CB -1.034 17.509 19.000 -0.760 0.000 0.822 159 A HN 0.495 nan 8.150 nan 0.000 0.444 160 Y N 1.029 121.334 120.300 0.009 0.000 2.097 160 Y HA -0.278 4.226 4.550 -0.077 0.000 0.282 160 Y C 2.089 177.959 175.900 -0.050 0.000 1.152 160 Y CA 2.306 60.365 58.100 -0.069 0.000 1.136 160 Y CB -0.558 37.356 38.460 -0.909 0.000 0.975 160 Y HN 0.470 nan 8.280 nan 0.000 0.498 161 D N -0.076 120.254 120.400 -0.117 0.000 2.087 161 D HA -0.232 4.359 4.640 -0.082 0.000 0.192 161 D C 2.068 178.324 176.300 -0.073 0.000 0.993 161 D CA 1.861 55.829 54.000 -0.054 0.000 0.828 161 D CB -0.499 40.395 40.800 0.157 0.000 0.968 161 D HN 0.377 nan 8.370 nan 0.000 0.448 162 I N 0.023 120.563 120.570 -0.050 0.000 2.315 162 I HA -0.110 4.011 4.170 -0.082 0.000 0.248 162 I C 2.073 178.183 176.117 -0.012 0.000 1.117 162 I CA 0.964 62.272 61.300 0.012 0.000 1.404 162 I CB -0.200 37.792 38.000 -0.013 0.000 1.071 162 I HN 0.158 nan 8.210 nan 0.000 0.419 163 L N -0.207 120.900 121.223 -0.193 0.000 2.141 163 L HA -0.187 4.103 4.340 -0.082 0.000 0.209 163 L C 2.099 178.950 176.870 -0.031 0.000 1.094 163 L CA 1.616 56.348 54.840 -0.180 0.000 0.763 163 L CB -0.665 41.266 42.059 -0.213 0.000 0.908 163 L HN 0.288 nan 8.230 nan 0.000 0.437 164 D N -0.465 119.853 120.400 -0.137 0.000 2.123 164 D HA -0.186 4.404 4.640 -0.082 0.000 0.200 164 D C 2.234 178.611 176.300 0.128 0.000 0.976 164 D CA 1.127 55.086 54.000 -0.069 0.000 0.831 164 D CB 0.157 40.725 40.800 -0.387 0.000 0.974 164 D HN 0.257 nan 8.370 nan 0.000 0.469 165 Q N -1.137 118.731 119.800 0.114 0.000 2.119 165 Q HA -0.174 4.116 4.340 -0.082 0.000 0.201 165 Q C 1.944 178.038 176.000 0.156 0.000 0.972 165 Q CA 1.025 56.953 55.803 0.208 0.000 0.847 165 Q CB -0.231 28.607 28.738 0.166 0.000 0.903 165 Q HN 0.456 nan 8.270 nan 0.000 0.433 166 Y N -0.062 120.264 120.300 0.043 0.000 2.165 166 Y HA -0.277 4.223 4.550 -0.083 0.000 0.286 166 Y C 2.446 178.446 175.900 0.167 0.000 1.155 166 Y CA 1.779 59.908 58.100 0.049 0.000 1.164 166 Y CB -0.461 38.002 38.460 0.005 0.000 0.978 166 Y HN 0.274 nan 8.280 nan 0.000 0.513 167 H N -0.097 119.098 119.070 0.210 0.000 2.390 167 H HA -0.192 4.315 4.556 -0.083 0.000 0.298 167 H C 1.976 177.404 175.328 0.167 0.000 1.106 167 H CA 2.197 58.342 56.048 0.162 0.000 1.297 167 H CB -0.435 29.397 29.762 0.117 0.000 1.375 167 H HN 0.349 nan 8.280 nan 0.000 0.509 168 I N -1.329 119.350 120.570 0.183 0.000 2.333 168 I HA -0.178 3.943 4.170 -0.082 0.000 0.246 168 I C 2.042 178.303 176.117 0.239 0.000 1.106 168 I CA 0.729 62.152 61.300 0.206 0.000 1.411 168 I CB -0.304 37.935 38.000 0.399 0.000 1.082 168 I HN 0.156 nan 8.210 nan 0.000 0.420 169 F N 1.530 121.448 119.950 -0.052 0.000 2.095 169 F HA -0.129 4.349 4.527 -0.083 0.000 0.298 169 F C 1.374 177.095 175.800 -0.132 0.000 1.104 169 F CA 1.455 59.230 58.000 -0.376 0.000 1.232 169 F CB 0.278 38.802 39.000 -0.793 0.000 0.987 169 F HN -0.078 nan 8.300 nan 0.000 0.475 170 E N 0.090 120.352 120.200 0.104 0.000 2.489 170 E HA 0.202 4.502 4.350 -0.082 0.000 0.232 170 E C -2.018 174.634 176.600 0.087 0.000 0.990 170 E CA -1.970 54.487 56.400 0.095 0.000 0.768 170 E CB 1.110 30.948 29.700 0.231 0.000 1.270 170 E HN 0.106 nan 8.360 nan 0.000 0.423 171 P HA -0.076 nan 4.420 nan 0.000 0.221 171 P C 0.782 178.118 177.300 0.060 0.000 1.145 171 P CA 1.079 64.126 63.100 -0.087 0.000 0.795 171 P CB 0.423 32.082 31.700 -0.069 0.000 0.775 172 K N -1.273 119.190 120.400 0.106 0.000 2.358 172 K HA 0.070 4.340 4.320 -0.082 0.000 0.197 172 K C 1.611 178.323 176.600 0.187 0.000 1.025 172 K CA 0.261 56.629 56.287 0.135 0.000 1.104 172 K CB -0.299 32.250 32.500 0.081 0.000 0.855 172 K HN 0.259 nan 8.250 nan 0.000 0.531 173 C N 0.096 119.535 119.300 0.232 0.000 2.430 173 C HA 0.046 4.456 4.460 -0.082 0.000 0.288 173 C C 1.571 176.761 174.990 0.333 0.000 1.448 173 C CA 0.063 59.238 59.018 0.262 0.000 1.784 173 C CB -0.828 27.065 27.740 0.254 0.000 1.776 173 C HN 0.193 nan 8.230 nan 0.000 0.547 174 L N 0.804 122.217 121.223 0.315 0.000 2.640 174 L HA 0.253 4.543 4.340 -0.082 0.000 0.230 174 L C 1.747 178.748 176.870 0.219 0.000 1.123 174 L CA 1.035 56.048 54.840 0.287 0.000 0.900 174 L CB -0.596 41.499 42.059 0.060 0.000 1.146 174 L HN 0.206 nan 8.230 nan 0.000 0.484 175 D N 0.351 120.841 120.400 0.149 0.000 2.144 175 D HA -0.112 4.478 4.640 -0.082 0.000 0.199 175 D C 2.052 178.289 176.300 -0.105 0.000 0.984 175 D CA 1.381 55.404 54.000 0.038 0.000 0.834 175 D CB 0.226 41.046 40.800 0.033 0.000 0.955 175 D HN 0.290 nan 8.370 nan 0.000 0.465 176 A N -0.384 122.252 122.820 -0.308 0.000 2.206 176 A HA 0.023 4.294 4.320 -0.082 0.000 0.211 176 A C 0.332 177.333 177.584 -0.972 0.000 1.158 176 A CA 0.137 51.746 52.037 -0.714 0.000 0.761 176 A CB -0.302 18.055 19.000 -1.071 0.000 0.801 176 A HN 0.077 nan 8.150 nan 0.000 0.473 177 F N 0.083 120.041 119.950 0.013 0.000 2.438 177 F HA 0.298 4.775 4.527 -0.083 0.000 0.315 177 F C -1.542 174.258 175.800 -0.001 0.000 1.258 177 F CA -2.382 55.622 58.000 0.007 0.000 1.180 177 F CB 1.021 40.030 39.000 0.016 0.000 1.412 177 F HN 0.077 nan 8.300 nan 0.000 0.544 178 P HA -0.181 nan 4.420 nan 0.000 0.220 178 P C 1.039 178.367 177.300 0.047 0.000 1.148 178 P CA 1.352 64.476 63.100 0.040 0.000 0.803 178 P CB 0.236 31.934 31.700 -0.002 0.000 0.782 179 N N 0.786 119.516 118.700 0.050 0.000 2.309 179 N HA -0.119 4.571 4.740 -0.082 0.000 0.182 179 N C 1.895 177.428 175.510 0.039 0.000 1.018 179 N CA 0.945 54.004 53.050 0.014 0.000 0.876 179 N CB -1.581 36.892 38.487 -0.022 0.000 0.972 179 N HN 0.241 nan 8.380 nan 0.000 0.434 180 L N 0.212 121.489 121.223 0.090 0.000 2.093 180 L HA 0.002 4.292 4.340 -0.082 0.000 0.208 180 L C 2.377 179.328 176.870 0.136 0.000 1.085 180 L CA 1.016 55.924 54.840 0.114 0.000 0.755 180 L CB -0.291 41.828 42.059 0.101 0.000 0.904 180 L HN 0.131 nan 8.230 nan 0.000 0.435 181 K N -0.045 120.401 120.400 0.076 0.000 2.147 181 K HA -0.149 4.122 4.320 -0.082 0.000 0.205 181 K C 1.392 178.021 176.600 0.049 0.000 1.049 181 K CA 1.150 57.459 56.287 0.038 0.000 0.936 181 K CB -0.162 32.353 32.500 0.025 0.000 0.722 181 K HN 0.334 nan 8.250 nan 0.000 0.446 182 D N 0.202 120.625 120.400 0.039 0.000 2.317 182 D HA -0.098 4.493 4.640 -0.082 0.000 0.211 182 D C 1.509 177.800 176.300 -0.015 0.000 0.966 182 D CA 0.442 54.440 54.000 -0.004 0.000 0.876 182 D CB -0.148 40.628 40.800 -0.039 0.000 0.927 182 D HN 0.101 nan 8.370 nan 0.000 0.519 183 F N 1.510 121.405 119.950 -0.092 0.000 2.128 183 F HA -0.063 4.415 4.527 -0.082 0.000 0.295 183 F C 1.949 177.783 175.800 0.057 0.000 1.100 183 F CA 1.018 58.954 58.000 -0.107 0.000 1.260 183 F CB -0.354 38.597 39.000 -0.082 0.000 1.009 183 F HN -0.166 nan 8.300 nan 0.000 0.476 184 L N 0.299 121.529 121.223 0.011 0.000 1.989 184 L HA -0.210 4.081 4.340 -0.082 0.000 0.211 184 L C 2.863 179.772 176.870 0.065 0.000 1.071 184 L CA 1.456 56.356 54.840 0.101 0.000 0.749 184 L CB -1.393 40.773 42.059 0.178 0.000 0.890 184 L HN 0.263 nan 8.230 nan 0.000 0.431 185 A N -0.181 122.657 122.820 0.031 0.000 1.933 185 A HA -0.236 4.034 4.320 -0.082 0.000 0.218 185 A C 2.454 180.010 177.584 -0.046 0.000 1.175 185 A CA 1.707 53.754 52.037 0.016 0.000 0.628 185 A CB -0.610 18.400 19.000 0.016 0.000 0.814 185 A HN 0.365 nan 8.150 nan 0.000 0.444 186 R N -1.720 118.714 120.500 -0.110 0.000 2.115 186 R HA -0.103 4.187 4.340 -0.082 0.000 0.230 186 R C 1.875 178.113 176.300 -0.104 0.000 1.111 186 R CA 1.522 57.540 56.100 -0.136 0.000 0.976 186 R CB -0.361 29.784 30.300 -0.259 0.000 0.870 186 R HN 0.528 nan 8.270 nan 0.000 0.445 187 F N 1.619 121.339 119.950 -0.384 0.000 2.259 187 F HA -0.037 4.443 4.527 -0.077 0.000 0.298 187 F C 1.646 177.208 175.800 -0.397 0.000 1.088 187 F CA 1.377 59.116 58.000 -0.435 0.000 1.358 187 F CB 0.141 38.633 39.000 -0.845 0.000 1.040 187 F HN 0.036 nan 8.300 nan 0.000 0.505 188 E N -0.318 119.751 120.200 -0.219 0.000 2.347 188 E HA -0.052 4.249 4.350 -0.082 0.000 0.196 188 E C 2.270 178.762 176.600 -0.179 0.000 1.008 188 E CA 0.669 56.955 56.400 -0.189 0.000 0.852 188 E CB -0.365 29.336 29.700 0.003 0.000 0.783 188 E HN 0.541 nan 8.360 nan 0.000 0.505 189 G N 0.580 109.292 108.800 -0.147 0.000 2.712 189 G HA2 -0.022 3.889 3.960 -0.082 0.000 0.212 189 G HA3 -0.022 3.889 3.960 -0.082 0.000 0.212 189 G C 0.513 175.352 174.900 -0.100 0.000 1.142 189 G CA -0.258 44.786 45.100 -0.093 0.000 0.789 189 G HN 0.042 nan 8.290 nan 0.000 0.535 190 L N 1.311 122.427 121.223 -0.178 0.000 2.559 190 L HA 0.043 4.333 4.340 -0.082 0.000 0.274 190 L C 2.074 178.892 176.870 -0.088 0.000 1.205 190 L CA -0.437 54.332 54.840 -0.119 0.000 0.907 190 L CB 0.607 42.552 42.059 -0.190 0.000 1.153 190 L HN 0.056 nan 8.230 nan 0.000 0.490 191 K N 3.854 124.229 120.400 -0.042 0.000 2.071 191 K HA -0.243 4.028 4.320 -0.082 0.000 0.217 191 K C 1.483 178.062 176.600 -0.035 0.000 1.054 191 K CA 1.937 58.202 56.287 -0.038 0.000 0.937 191 K CB 0.100 32.579 32.500 -0.035 0.000 0.719 191 K HN 0.590 nan 8.250 nan 0.000 0.454 192 K N 0.069 120.450 120.400 -0.032 0.000 2.288 192 K HA -0.025 4.245 4.320 -0.082 0.000 0.201 192 K C 2.134 178.745 176.600 0.018 0.000 1.048 192 K CA 0.457 56.733 56.287 -0.019 0.000 0.956 192 K CB 0.074 32.538 32.500 -0.061 0.000 0.746 192 K HN 0.258 nan 8.250 nan 0.000 0.461 193 I N 0.647 121.202 120.570 -0.024 0.000 2.480 193 I HA -0.134 3.986 4.170 -0.082 0.000 0.251 193 I C 2.460 178.544 176.117 -0.055 0.000 1.124 193 I CA 0.849 62.116 61.300 -0.055 0.000 1.444 193 I CB -0.872 36.928 38.000 -0.334 0.000 1.098 193 I HN 0.067 nan 8.210 nan 0.000 0.428 194 S N 0.940 116.589 115.700 -0.086 0.000 2.351 194 S HA -0.203 4.218 4.470 -0.082 0.000 0.220 194 S C 2.277 176.840 174.600 -0.062 0.000 1.035 194 S CA 1.824 59.975 58.200 -0.082 0.000 1.031 194 S CB -0.194 62.968 63.200 -0.064 0.000 0.928 194 S HN 0.477 nan 8.310 nan 0.000 0.433 195 A N 0.838 123.647 122.820 -0.019 0.000 1.849 195 A HA -0.171 4.099 4.320 -0.082 0.000 0.217 195 A C 2.038 179.645 177.584 0.039 0.000 1.202 195 A CA 2.181 54.223 52.037 0.008 0.000 0.629 195 A CB -1.604 17.410 19.000 0.023 0.000 0.834 195 A HN 0.736 nan 8.150 nan 0.000 0.447 196 Y N 0.353 120.615 120.300 -0.064 0.000 2.102 196 Y HA -0.307 4.204 4.550 -0.065 0.000 0.280 196 Y C 2.384 178.193 175.900 -0.151 0.000 1.178 196 Y CA 2.147 60.224 58.100 -0.039 0.000 1.146 196 Y CB -0.635 37.828 38.460 0.006 0.000 0.968 196 Y HN 0.344 nan 8.280 nan 0.000 0.504 197 M N -0.164 119.171 119.600 -0.442 0.000 2.202 197 M HA -0.259 4.172 4.480 -0.082 0.000 0.262 197 M C 1.620 177.619 176.300 -0.502 0.000 1.063 197 M CA 1.942 56.621 55.300 -1.035 0.000 1.097 197 M CB -0.263 31.883 32.600 -0.756 0.000 1.382 197 M HN 0.154 nan 8.290 nan 0.000 0.413 198 K N -0.069 120.201 120.400 -0.216 0.000 2.404 198 K HA 0.081 4.351 4.320 -0.082 0.000 0.194 198 K C 0.730 177.312 176.600 -0.031 0.000 1.023 198 K CA -0.016 56.217 56.287 -0.089 0.000 1.094 198 K CB 0.119 32.590 32.500 -0.049 0.000 0.841 198 K HN 0.307 nan 8.250 nan 0.000 0.523 199 S N 0.018 115.698 115.700 -0.034 0.000 2.669 199 S HA 0.072 4.492 4.470 -0.082 0.000 0.270 199 S C 1.302 175.935 174.600 0.056 0.000 1.225 199 S CA -0.463 57.758 58.200 0.036 0.000 0.991 199 S CB 1.622 64.889 63.200 0.112 0.000 0.987 199 S HN 0.166 nan 8.310 nan 0.000 0.552 200 S N 0.747 116.488 115.700 0.068 0.000 2.474 200 S HA -0.044 4.376 4.470 -0.082 0.000 0.235 200 S C 1.620 176.275 174.600 0.092 0.000 0.997 200 S CA 0.413 58.653 58.200 0.066 0.000 0.949 200 S CB -0.426 62.805 63.200 0.051 0.000 0.766 200 S HN 0.753 nan 8.310 nan 0.000 0.517 201 R N -0.357 120.227 120.500 0.139 0.000 2.119 201 R HA 0.204 4.494 4.340 -0.082 0.000 0.222 201 R C 0.171 176.578 176.300 0.178 0.000 1.088 201 R CA 0.318 56.557 56.100 0.231 0.000 0.984 201 R CB -0.340 30.251 30.300 0.484 0.000 0.884 201 R HN 0.439 nan 8.270 nan 0.000 0.447 202 Y N 1.029 121.199 120.300 -0.217 0.000 2.717 202 Y HA 0.035 4.535 4.550 -0.083 0.000 0.330 202 Y C -0.181 175.672 175.900 -0.079 0.000 1.217 202 Y CA -0.065 57.824 58.100 -0.351 0.000 1.506 202 Y CB 0.328 38.568 38.460 -0.366 0.000 1.268 202 Y HN -0.016 nan 8.280 nan 0.000 0.561 203 L N 6.308 127.330 121.223 -0.335 0.000 2.457 203 L HA 0.205 4.496 4.340 -0.082 0.000 0.252 203 L C 0.481 177.032 176.870 -0.532 0.000 1.132 203 L CA 0.057 54.727 54.840 -0.283 0.000 0.938 203 L CB 0.448 42.469 42.059 -0.064 0.000 1.246 203 L HN 0.826 nan 8.230 nan 0.000 0.476 204 S N -0.233 115.044 115.700 -0.705 0.000 2.503 204 S HA 0.060 4.480 4.470 -0.082 0.000 0.217 204 S C 0.764 175.120 174.600 -0.408 0.000 0.999 204 S CA 0.413 58.215 58.200 -0.664 0.000 0.914 204 S CB 0.110 62.979 63.200 -0.552 0.000 0.782 204 S HN 0.618 nan 8.310 nan 0.000 0.520 205 T N 1.736 116.104 114.554 -0.310 0.000 2.909 205 T HA 0.671 4.971 4.350 -0.082 0.000 0.299 205 T C -3.473 171.103 174.700 -0.207 0.000 1.073 205 T CA -1.925 60.012 62.100 -0.271 0.000 0.999 205 T CB 2.077 70.806 68.868 -0.232 0.000 1.098 205 T HN -0.007 nan 8.240 nan 0.000 0.477 206 P HA 0.458 nan 4.420 nan 0.000 0.285 206 P C 1.193 178.299 177.300 -0.324 0.000 1.269 206 P CA -0.876 62.054 63.100 -0.282 0.000 0.844 206 P CB 1.043 32.613 31.700 -0.217 0.000 1.094 207 I N -0.433 119.824 120.570 -0.522 0.000 2.133 207 I HA -0.133 3.987 4.170 -0.082 0.000 0.238 207 I C 1.039 176.781 176.117 -0.624 0.000 1.074 207 I CA 1.661 62.548 61.300 -0.687 0.000 1.342 207 I CB -0.690 36.648 38.000 -1.103 0.000 1.053 207 I HN 0.169 nan 8.210 nan 0.000 0.404 208 F N 0.774 120.690 119.950 -0.057 0.000 2.461 208 F HA 0.303 4.781 4.527 -0.081 0.000 0.337 208 F C 1.589 177.384 175.800 -0.007 0.000 1.079 208 F CA -0.949 57.094 58.000 0.071 0.000 1.032 208 F CB 0.004 39.164 39.000 0.266 0.000 1.327 208 F HN -0.051 nan 8.300 nan 0.000 0.491 209 S N 0.855 116.685 115.700 0.217 0.000 2.465 209 S HA 0.027 4.448 4.470 -0.082 0.000 0.215 209 S C 1.000 175.501 174.600 -0.165 0.000 1.438 209 S CA 0.241 58.364 58.200 -0.130 0.000 1.223 209 S CB -0.109 62.868 63.200 -0.371 0.000 0.636 209 S HN 0.637 nan 8.310 nan 0.000 0.421 210 K N 0.766 120.948 120.400 -0.363 0.000 2.240 210 K HA 0.214 4.484 4.320 -0.082 0.000 0.202 210 K C 1.820 178.285 176.600 -0.224 0.000 1.053 210 K CA 0.480 56.612 56.287 -0.259 0.000 0.973 210 K CB -0.739 31.613 32.500 -0.246 0.000 0.924 210 K HN 0.518 nan 8.250 nan 0.000 0.477 211 L N 0.785 121.738 121.223 -0.449 0.000 2.955 211 L HA 0.141 4.432 4.340 -0.082 0.000 0.260 211 L C 0.520 177.178 176.870 -0.353 0.000 1.146 211 L CA -0.010 54.593 54.840 -0.396 0.000 0.905 211 L CB -0.898 40.774 42.059 -0.645 0.000 1.136 211 L HN -0.040 nan 8.230 nan 0.000 0.438 212 A N 0.264 122.995 122.820 -0.149 0.000 2.355 212 A HA 0.668 4.939 4.320 -0.082 0.000 0.324 212 A C 0.443 177.988 177.584 -0.065 0.000 1.117 212 A CA -0.685 51.375 52.037 0.039 0.000 0.785 212 A CB 0.934 20.125 19.000 0.318 0.000 1.254 212 A HN 0.297 nan 8.150 nan 0.000 0.453 213 Q N 0.364 120.036 119.800 -0.214 0.000 2.242 213 Q HA 0.197 4.487 4.340 -0.082 0.000 0.246 213 Q C -1.292 174.250 176.000 -0.763 0.000 0.883 213 Q CA 0.184 55.669 55.803 -0.530 0.000 0.984 213 Q CB -0.230 28.034 28.738 -0.790 0.000 1.096 213 Q HN 0.596 nan 8.270 nan 0.000 0.452 214 W N -0.395 120.686 121.300 -0.365 0.000 3.901 214 W HA 0.247 4.856 4.660 -0.084 0.000 0.274 214 W C -0.376 176.273 176.519 0.217 0.000 1.278 214 W CA -0.485 56.850 57.345 -0.017 0.000 1.235 214 W CB 0.679 30.286 29.460 0.245 0.000 1.261 214 W HN 0.002 nan 8.180 nan 0.000 0.546 215 S N 3.065 118.331 115.700 -0.722 0.000 3.614 215 S HA -0.287 4.134 4.470 -0.082 0.000 0.360 215 S C 0.868 175.351 174.600 -0.195 0.000 1.023 215 S CA 1.421 59.237 58.200 -0.639 0.000 1.114 215 S CB -1.082 61.600 63.200 -0.863 0.000 0.907 215 S HN 0.693 nan 8.310 nan 0.000 0.470 216 N N 0.411 119.027 118.700 -0.140 0.000 2.370 216 N HA 0.108 4.799 4.740 -0.082 0.000 0.198 216 N C -0.039 175.423 175.510 -0.080 0.000 1.156 216 N CA 0.625 53.633 53.050 -0.069 0.000 0.839 216 N CB 0.053 38.501 38.487 -0.065 0.000 0.989 216 N HN 0.814 nan 8.380 nan 0.000 0.468 217 K N 0.000 120.336 120.400 -0.107 0.000 2.780 217 K HA 0.000 4.271 4.320 -0.082 0.000 0.191 217 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 217 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543