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 5gst_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWNVR GLTHPIRLLL 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 0.000 177.356 177.300 0.093 0.000 1.155 1 P CA 0.000 63.138 63.100 0.064 0.000 0.800 1 P CB 0.000 31.729 31.700 0.049 0.000 0.726 2 M N 0.512 120.191 119.600 0.132 0.000 2.248 2 M HA 0.320 4.803 4.480 0.006 0.000 0.337 2 M C 0.242 176.639 176.300 0.162 0.000 1.121 2 M CA 0.097 55.487 55.300 0.149 0.000 1.155 2 M CB 0.172 32.875 32.600 0.172 0.000 1.514 2 M HN 0.124 nan 8.290 nan 0.000 0.452 3 I N 3.722 124.380 120.570 0.145 0.000 2.433 3 I HA 0.402 4.575 4.170 0.006 0.000 0.292 3 I C -0.916 175.252 176.117 0.087 0.000 1.001 3 I CA -0.840 60.546 61.300 0.144 0.000 1.119 3 I CB 1.656 39.767 38.000 0.186 0.000 1.289 3 I HN 0.511 nan 8.210 nan 0.000 0.438 4 L N 5.803 127.032 121.223 0.009 0.000 2.325 4 L HA 0.812 5.156 4.340 0.006 0.000 0.281 4 L C -0.135 176.525 176.870 -0.351 0.000 1.004 4 L CA 0.138 54.879 54.840 -0.165 0.000 0.823 4 L CB 1.626 43.636 42.059 -0.082 0.000 1.236 4 L HN 0.650 nan 8.230 nan 0.000 0.415 5 G N 3.287 111.569 108.800 -0.863 0.000 2.416 5 G HA2 0.592 4.555 3.960 0.006 0.000 0.329 5 G HA3 0.592 4.555 3.960 0.006 0.000 0.329 5 G C -2.034 172.647 174.900 -0.365 0.000 1.173 5 G CA -0.273 44.404 45.100 -0.706 0.000 0.929 5 G HN 0.643 nan 8.290 nan 0.000 0.475 6 Y N -0.198 119.924 120.300 -0.296 0.000 2.774 6 Y HA 0.386 4.939 4.550 0.006 0.000 0.346 6 Y C -1.110 174.685 175.900 -0.175 0.000 1.222 6 Y CA -1.797 56.105 58.100 -0.329 0.000 1.088 6 Y CB 0.673 39.024 38.460 -0.182 0.000 1.354 6 Y HN 0.709 nan 8.280 nan 0.000 0.455 7 W N 3.157 124.019 121.300 -0.730 0.000 2.160 7 W HA 0.140 4.804 4.660 0.006 0.000 0.352 7 W C 0.912 177.372 176.519 -0.098 0.000 1.288 7 W CA 0.368 57.467 57.345 -0.410 0.000 1.279 7 W CB 0.369 29.479 29.460 -0.583 0.000 1.181 7 W HN 0.628 nan 8.180 nan 0.000 0.593 8 N N 0.848 119.695 118.700 0.245 0.000 3.210 8 N HA 0.226 4.969 4.740 0.006 0.000 0.314 8 N C -0.824 174.766 175.510 0.133 0.000 1.291 8 N CA -0.429 52.714 53.050 0.154 0.000 1.202 8 N CB -0.185 38.374 38.487 0.120 0.000 1.475 8 N HN 0.273 nan 8.380 nan 0.000 0.554 9 V N -3.497 116.532 119.914 0.192 0.000 3.206 9 V HA 0.380 4.503 4.120 0.006 0.000 0.305 9 V C 0.897 177.113 176.094 0.202 0.000 1.257 9 V CA -1.185 61.201 62.300 0.143 0.000 1.057 9 V CB 1.956 33.843 31.823 0.107 0.000 1.075 9 V HN 0.184 nan 8.190 nan 0.000 0.443 10 R N 0.831 121.352 120.500 0.034 0.000 2.070 10 R HA 0.207 4.550 4.340 0.006 0.000 0.227 10 R C 1.507 177.852 176.300 0.074 0.000 1.147 10 R CA 2.245 58.313 56.100 -0.053 0.000 0.924 10 R CB -0.927 29.202 30.300 -0.285 0.000 0.827 10 R HN 1.846 nan 8.270 nan 0.000 0.431 11 G N 0.437 109.281 108.800 0.073 0.000 2.634 11 G HA2 -0.373 3.590 3.960 0.006 0.000 0.309 11 G HA3 -0.373 3.590 3.960 0.006 0.000 0.309 11 G C 0.464 175.417 174.900 0.087 0.000 1.265 11 G CA 0.782 46.025 45.100 0.239 0.000 0.998 11 G HN 0.528 nan 8.290 nan 0.000 0.551 12 L N -1.902 119.328 121.223 0.012 0.000 2.693 12 L HA 0.542 4.886 4.340 0.006 0.000 0.235 12 L C 1.942 178.705 176.870 -0.179 0.000 1.127 12 L CA 1.808 56.618 54.840 -0.051 0.000 0.914 12 L CB 0.099 42.172 42.059 0.023 0.000 1.193 12 L HN 0.414 nan 8.230 nan 0.000 0.502 13 T N -1.985 112.341 114.554 -0.380 0.000 3.144 13 T HA 0.057 4.410 4.350 0.006 0.000 0.249 13 T C 1.296 175.967 174.700 -0.049 0.000 1.089 13 T CA 0.676 62.563 62.100 -0.355 0.000 0.989 13 T CB -0.504 67.937 68.868 -0.713 0.000 0.992 13 T HN 0.444 nan 8.240 nan 0.000 0.540 14 H N 2.579 121.616 119.070 -0.054 0.000 2.357 14 H HA 0.003 4.562 4.556 0.006 0.000 0.301 14 H C -0.811 174.601 175.328 0.139 0.000 1.082 14 H CA 1.224 57.311 56.048 0.064 0.000 1.342 14 H CB -0.844 28.968 29.762 0.084 0.000 1.389 14 H HN 0.209 nan 8.280 nan 0.000 0.511 15 P HA -0.158 nan 4.420 nan 0.000 0.216 15 P C 1.443 178.783 177.300 0.067 0.000 1.150 15 P CA 1.572 64.783 63.100 0.184 0.000 0.843 15 P CB -0.044 31.770 31.700 0.190 0.000 0.787 16 I N -1.075 119.484 120.570 -0.020 0.000 2.202 16 I HA -0.194 3.979 4.170 0.006 0.000 0.242 16 I C 2.720 178.723 176.117 -0.190 0.000 1.091 16 I CA 1.358 62.587 61.300 -0.119 0.000 1.368 16 I CB -0.462 37.459 38.000 -0.131 0.000 1.058 16 I HN -0.185 nan 8.210 nan 0.000 0.410 17 R N 0.759 121.182 120.500 -0.127 0.000 2.073 17 R HA -0.137 4.207 4.340 0.006 0.000 0.234 17 R C 2.364 178.516 176.300 -0.247 0.000 1.134 17 R CA 1.447 57.449 56.100 -0.163 0.000 0.952 17 R CB -0.416 29.921 30.300 0.061 0.000 0.850 17 R HN 0.301 nan 8.270 nan 0.000 0.433 18 L N 0.411 121.597 121.223 -0.061 0.000 2.012 18 L HA -0.239 4.105 4.340 0.006 0.000 0.210 18 L C 2.514 179.376 176.870 -0.014 0.000 1.073 18 L CA 1.272 56.157 54.840 0.075 0.000 0.748 18 L CB -0.519 41.785 42.059 0.408 0.000 0.891 18 L HN 0.276 nan 8.230 nan 0.000 0.431 19 L N -0.397 120.658 121.223 -0.280 0.000 2.093 19 L HA -0.189 4.154 4.340 0.006 0.000 0.208 19 L C 2.549 179.206 176.870 -0.355 0.000 1.085 19 L CA 1.124 55.593 54.840 -0.618 0.000 0.755 19 L CB -0.076 41.563 42.059 -0.701 0.000 0.904 19 L HN 0.292 nan 8.230 nan 0.000 0.435 20 L N -0.581 120.415 121.223 -0.378 0.000 2.079 20 L HA -0.239 4.105 4.340 0.006 0.000 0.210 20 L C 2.701 179.411 176.870 -0.267 0.000 1.081 20 L CA 1.153 55.733 54.840 -0.433 0.000 0.752 20 L CB -0.445 41.081 42.059 -0.888 0.000 0.896 20 L HN 0.293 nan 8.230 nan 0.000 0.433 21 E N -0.576 119.461 120.200 -0.271 0.000 2.031 21 E HA -0.268 4.086 4.350 0.006 0.000 0.193 21 E C 2.000 178.561 176.600 -0.065 0.000 0.994 21 E CA 1.473 57.772 56.400 -0.169 0.000 0.800 21 E CB -0.491 28.950 29.700 -0.432 0.000 0.752 21 E HN 0.481 nan 8.360 nan 0.000 0.447 22 Y N 2.119 122.332 120.300 -0.144 0.000 2.165 22 Y HA -0.226 4.327 4.550 0.006 0.000 0.286 22 Y C 2.435 178.238 175.900 -0.161 0.000 1.155 22 Y CA 2.379 60.424 58.100 -0.093 0.000 1.164 22 Y CB -0.363 38.130 38.460 0.054 0.000 0.978 22 Y HN 0.094 nan 8.280 nan 0.000 0.513 23 T N -3.292 111.134 114.554 -0.214 0.000 3.148 23 T HA 0.007 4.361 4.350 0.006 0.000 0.253 23 T C 0.366 174.852 174.700 -0.357 0.000 1.134 23 T CA 0.639 62.467 62.100 -0.452 0.000 1.051 23 T CB -0.399 67.954 68.868 -0.858 0.000 0.959 23 T HN 0.433 nan 8.240 nan 0.000 0.525 24 D N 0.874 121.154 120.400 -0.201 0.000 2.746 24 D HA -0.116 4.527 4.640 0.006 0.000 0.236 24 D C -0.665 175.615 176.300 -0.033 0.000 1.129 24 D CA 0.584 54.524 54.000 -0.100 0.000 0.691 24 D CB -1.690 39.041 40.800 -0.115 0.000 1.077 24 D HN 0.496 nan 8.370 nan 0.000 0.432 25 S N -0.065 115.640 115.700 0.009 0.000 2.586 25 S HA 0.432 4.905 4.470 0.006 0.000 0.274 25 S C 0.446 175.179 174.600 0.222 0.000 1.281 25 S CA -0.549 57.720 58.200 0.115 0.000 1.035 25 S CB 1.569 64.837 63.200 0.113 0.000 0.962 25 S HN 0.144 nan 8.310 nan 0.000 0.512 26 S N 2.752 118.550 115.700 0.162 0.000 2.499 26 S HA 0.645 5.118 4.470 0.006 0.000 0.279 26 S C -0.710 173.998 174.600 0.181 0.000 1.219 26 S CA -0.637 57.617 58.200 0.090 0.000 1.062 26 S CB 0.078 63.303 63.200 0.041 0.000 0.978 26 S HN 0.695 nan 8.310 nan 0.000 0.489 27 Y N -0.418 119.885 120.300 0.005 0.000 2.662 27 Y HA 0.639 5.192 4.550 0.006 0.000 0.334 27 Y C -1.139 174.765 175.900 0.007 0.000 1.185 27 Y CA -1.295 56.811 58.100 0.009 0.000 1.074 27 Y CB 0.761 39.220 38.460 -0.001 0.000 1.330 27 Y HN 0.642 nan 8.280 nan 0.000 0.458 28 E N 0.873 121.106 120.200 0.055 0.000 2.378 28 E HA 0.705 5.058 4.350 0.006 0.000 0.265 28 E C -1.528 175.150 176.600 0.130 0.000 0.932 28 E CA -1.222 55.171 56.400 -0.011 0.000 0.795 28 E CB 3.249 32.940 29.700 -0.015 0.000 1.296 28 E HN 0.740 nan 8.360 nan 0.000 0.438 29 E N 0.215 120.461 120.200 0.076 0.000 2.312 29 E HA 0.349 4.703 4.350 0.006 0.000 0.267 29 E C -1.285 175.295 176.600 -0.033 0.000 0.894 29 E CA -0.986 55.446 56.400 0.053 0.000 0.773 29 E CB 2.689 32.443 29.700 0.091 0.000 1.241 29 E HN 0.305 nan 8.360 nan 0.000 0.432 30 K N 2.044 122.375 120.400 -0.115 0.000 2.394 30 K HA 0.335 4.658 4.320 0.006 0.000 0.260 30 K C -0.869 175.527 176.600 -0.340 0.000 0.967 30 K CA -0.506 55.620 56.287 -0.268 0.000 0.855 30 K CB 0.890 33.204 32.500 -0.311 0.000 1.101 30 K HN 0.320 nan 8.250 nan 0.000 0.433 31 R N 4.214 124.549 120.500 -0.275 0.000 2.278 31 R HA 0.186 4.530 4.340 0.006 0.000 0.322 31 R C -0.969 175.232 176.300 -0.167 0.000 1.058 31 R CA -0.685 55.334 56.100 -0.135 0.000 0.991 31 R CB 0.453 30.745 30.300 -0.014 0.000 1.140 31 R HN 0.511 nan 8.270 nan 0.000 0.518 32 Y N 1.037 121.312 120.300 -0.042 0.000 2.425 32 Y HA 0.192 4.746 4.550 0.006 0.000 0.331 32 Y C 0.998 177.036 175.900 0.230 0.000 1.157 32 Y CA -0.114 58.006 58.100 0.034 0.000 1.372 32 Y CB 0.809 39.138 38.460 -0.219 0.000 1.253 32 Y HN 0.515 nan 8.280 nan 0.000 0.536 33 A N 4.794 127.837 122.820 0.372 0.000 2.295 33 A HA 0.688 5.011 4.320 0.006 0.000 0.318 33 A C -0.568 177.238 177.584 0.371 0.000 1.134 33 A CA -0.853 51.373 52.037 0.315 0.000 0.827 33 A CB 0.802 19.908 19.000 0.176 0.000 1.136 33 A HN 0.851 nan 8.150 nan 0.000 0.493 34 M N 2.361 122.086 119.600 0.207 0.000 2.311 34 M HA 0.553 5.036 4.480 0.006 0.000 0.325 34 M C 0.546 176.888 176.300 0.069 0.000 1.061 34 M CA -0.311 55.039 55.300 0.083 0.000 0.957 34 M CB 1.365 33.839 32.600 -0.211 0.000 1.646 34 M HN 0.876 nan 8.290 nan 0.000 0.434 35 G N 2.434 111.278 108.800 0.074 0.000 2.750 35 G HA2 0.022 3.986 3.960 0.006 0.000 0.250 35 G HA3 0.022 3.986 3.960 0.006 0.000 0.250 35 G C -0.611 174.279 174.900 -0.015 0.000 1.230 35 G CA -0.335 44.778 45.100 0.021 0.000 0.883 35 G HN 0.804 nan 8.290 nan 0.000 0.573 36 D N -0.576 119.752 120.400 -0.119 0.000 2.387 36 D HA 0.487 5.130 4.640 0.006 0.000 0.255 36 D C 0.838 176.752 176.300 -0.642 0.000 1.081 36 D CA -0.006 53.859 54.000 -0.226 0.000 0.994 36 D CB 1.657 42.377 40.800 -0.133 0.000 1.127 36 D HN 0.524 nan 8.370 nan 0.000 0.513 37 A N 1.468 123.799 122.820 -0.816 0.000 2.577 37 A HA 0.137 4.461 4.320 0.006 0.000 0.233 37 A C -1.734 175.544 177.584 -0.510 0.000 1.076 37 A CA -0.356 51.064 52.037 -1.028 0.000 0.767 37 A CB -0.195 18.605 19.000 -0.333 0.000 1.017 37 A HN 0.493 nan 8.150 nan 0.000 0.511 38 P HA 0.133 nan 4.420 nan 0.000 0.268 38 P C -0.275 176.892 177.300 -0.222 0.000 1.329 38 P CA 0.506 63.439 63.100 -0.279 0.000 0.899 38 P CB 0.380 32.028 31.700 -0.087 0.000 1.378 39 D N -2.243 117.961 120.400 -0.328 0.000 2.454 39 D HA -0.048 4.596 4.640 0.006 0.000 0.219 39 D C 0.022 176.358 176.300 0.060 0.000 1.081 39 D CA -0.428 53.537 54.000 -0.059 0.000 0.867 39 D CB -1.064 39.713 40.800 -0.039 0.000 1.054 39 D HN -0.020 nan 8.370 nan 0.000 0.500 40 Y N 1.317 121.608 120.300 -0.015 0.000 2.988 40 Y HA -0.225 4.329 4.550 0.006 0.000 0.193 40 Y C -0.050 175.843 175.900 -0.012 0.000 1.388 40 Y CA -0.093 57.988 58.100 -0.031 0.000 0.904 40 Y CB -2.590 35.838 38.460 -0.054 0.000 1.297 40 Y HN 0.018 nan 8.280 nan 0.000 0.432 41 D N 0.635 121.083 120.400 0.080 0.000 2.571 41 D HA 0.078 4.722 4.640 0.006 0.000 0.231 41 D C 1.071 177.462 176.300 0.151 0.000 1.133 41 D CA 0.569 54.628 54.000 0.100 0.000 0.862 41 D CB 0.584 41.431 40.800 0.079 0.000 1.179 41 D HN 0.418 nan 8.370 nan 0.000 0.474 42 R N 1.185 121.799 120.500 0.190 0.000 2.535 42 R HA 0.036 4.380 4.340 0.006 0.000 0.323 42 R C 1.844 178.331 176.300 0.312 0.000 0.979 42 R CA 0.180 56.474 56.100 0.322 0.000 1.120 42 R CB 0.325 30.831 30.300 0.343 0.000 1.306 42 R HN 0.505 nan 8.270 nan 0.000 0.540 43 S N 0.769 116.590 115.700 0.202 0.000 2.400 43 S HA -0.303 4.170 4.470 0.006 0.000 0.232 43 S C 1.924 176.625 174.600 0.169 0.000 1.025 43 S CA 1.400 59.688 58.200 0.147 0.000 0.993 43 S CB -0.079 63.182 63.200 0.102 0.000 0.808 43 S HN 0.408 nan 8.310 nan 0.000 0.478 44 Q N -0.123 119.828 119.800 0.252 0.000 2.135 44 Q HA -0.168 4.176 4.340 0.006 0.000 0.204 44 Q C 1.961 178.178 176.000 0.363 0.000 0.981 44 Q CA 1.662 57.651 55.803 0.310 0.000 0.856 44 Q CB -0.334 28.626 28.738 0.369 0.000 0.902 44 Q HN 0.914 nan 8.270 nan 0.000 0.425 45 W N 0.065 121.376 121.300 0.019 0.000 2.488 45 W HA -0.144 4.519 4.660 0.005 0.000 0.304 45 W C 1.272 177.665 176.519 -0.210 0.000 1.175 45 W CA 0.045 57.135 57.345 -0.425 0.000 1.365 45 W CB -0.067 28.948 29.460 -0.741 0.000 1.131 45 W HN 0.197 nan 8.180 nan 0.000 0.520 46 L N 2.429 123.496 121.223 -0.260 0.000 2.129 46 L HA -0.287 4.057 4.340 0.006 0.000 0.212 46 L C 1.976 178.688 176.870 -0.264 0.000 1.087 46 L CA 1.706 56.324 54.840 -0.370 0.000 0.757 46 L CB -1.817 40.188 42.059 -0.089 0.000 0.896 46 L HN 0.086 nan 8.230 nan 0.000 0.434 47 N N 0.174 118.802 118.700 -0.120 0.000 2.364 47 N HA -0.171 4.573 4.740 0.006 0.000 0.183 47 N C 1.388 176.838 175.510 -0.099 0.000 1.022 47 N CA 1.268 54.283 53.050 -0.059 0.000 0.883 47 N CB 0.009 38.507 38.487 0.018 0.000 0.965 47 N HN 0.689 nan 8.380 nan 0.000 0.438 48 E N -0.680 119.398 120.200 -0.204 0.000 2.641 48 E HA 0.099 4.453 4.350 0.006 0.000 0.224 48 E C 1.346 177.662 176.600 -0.472 0.000 0.951 48 E CA -0.222 56.056 56.400 -0.203 0.000 1.102 48 E CB 0.093 29.778 29.700 -0.026 0.000 1.091 48 E HN 0.044 nan 8.360 nan 0.000 0.507 49 K N 1.112 120.935 120.400 -0.962 0.000 2.107 49 K HA -0.172 4.151 4.320 0.006 0.000 0.211 49 K C 0.523 176.467 176.600 -1.093 0.000 1.049 49 K CA 1.856 57.178 56.287 -1.608 0.000 0.927 49 K CB -0.184 31.099 32.500 -2.028 0.000 0.714 49 K HN 0.149 nan 8.250 nan 0.000 0.452 50 F N -0.026 119.709 119.950 -0.359 0.000 2.641 50 F HA 0.222 4.752 4.527 0.005 0.000 0.302 50 F C 0.874 176.574 175.800 -0.166 0.000 1.098 50 F CA 0.013 57.883 58.000 -0.218 0.000 1.318 50 F CB 0.691 39.584 39.000 -0.178 0.000 1.035 50 F HN -0.104 nan 8.300 nan 0.000 0.551 51 K N -0.290 120.055 120.400 -0.092 0.000 2.413 51 K HA 0.318 4.641 4.320 0.006 0.000 0.204 51 K C 1.160 177.710 176.600 -0.083 0.000 1.041 51 K CA 0.109 56.359 56.287 -0.061 0.000 1.082 51 K CB 0.479 32.950 32.500 -0.048 0.000 0.871 51 K HN 0.261 nan 8.250 nan 0.000 0.535 52 L N -0.152 120.989 121.223 -0.138 0.000 2.592 52 L HA 0.197 4.540 4.340 0.006 0.000 0.227 52 L C 0.891 177.687 176.870 -0.124 0.000 1.127 52 L CA 0.283 55.028 54.840 -0.158 0.000 0.884 52 L CB 0.125 42.001 42.059 -0.305 0.000 1.065 52 L HN 0.408 nan 8.230 nan 0.000 0.457 53 G N 1.076 109.822 108.800 -0.091 0.000 2.160 53 G HA2 -0.274 3.689 3.960 0.006 0.000 0.251 53 G HA3 -0.274 3.689 3.960 0.006 0.000 0.251 53 G C 0.098 174.953 174.900 -0.075 0.000 1.008 53 G CA -0.119 44.939 45.100 -0.069 0.000 0.724 53 G HN 0.238 nan 8.290 nan 0.000 0.514 54 L N 0.269 121.438 121.223 -0.089 0.000 2.326 54 L HA 0.336 4.680 4.340 0.006 0.000 0.278 54 L C 1.374 178.208 176.870 -0.059 0.000 1.092 54 L CA -0.974 53.829 54.840 -0.063 0.000 0.810 54 L CB 0.712 42.731 42.059 -0.066 0.000 1.153 54 L HN -0.009 nan 8.230 nan 0.000 0.439 55 D N 2.219 122.583 120.400 -0.059 0.000 2.092 55 D HA -0.135 4.509 4.640 0.006 0.000 0.193 55 D C 0.080 176.152 176.300 -0.379 0.000 0.994 55 D CA 2.061 55.936 54.000 -0.209 0.000 0.828 55 D CB 0.088 40.816 40.800 -0.120 0.000 0.963 55 D HN 0.251 nan 8.370 nan 0.000 0.450 56 F N 0.754 120.724 119.950 0.033 0.000 2.564 56 F HA 0.305 4.836 4.527 0.006 0.000 0.368 56 F C -2.229 173.604 175.800 0.055 0.000 1.127 56 F CA -2.283 55.750 58.000 0.054 0.000 1.170 56 F CB 1.575 40.605 39.000 0.049 0.000 1.397 56 F HN -0.307 nan 8.300 nan 0.000 0.493 57 P HA 0.061 nan 4.420 nan 0.000 0.261 57 P C -0.308 177.113 177.300 0.201 0.000 1.183 57 P CA 0.519 63.667 63.100 0.080 0.000 0.761 57 P CB 0.588 32.146 31.700 -0.237 0.000 0.785 58 N N 2.406 121.276 118.700 0.284 0.000 3.179 58 N HA 0.447 5.191 4.740 0.006 0.000 0.250 58 N C -1.970 173.557 175.510 0.027 0.000 1.507 58 N CA -0.539 52.645 53.050 0.224 0.000 0.883 58 N CB 0.890 39.473 38.487 0.160 0.000 1.435 58 N HN 0.110 nan 8.380 nan 0.000 0.532 59 L N 1.891 123.033 121.223 -0.133 0.000 2.381 59 L HA 0.586 4.930 4.340 0.006 0.000 0.274 59 L C -2.100 174.839 176.870 0.114 0.000 0.988 59 L CA -1.442 53.248 54.840 -0.250 0.000 0.824 59 L CB 2.469 44.028 42.059 -0.835 0.000 1.263 59 L HN 0.456 nan 8.230 nan 0.000 0.410 60 P HA 0.321 nan 4.420 nan 0.000 0.279 60 P C -1.827 175.473 177.300 0.001 0.000 1.276 60 P CA -0.336 62.744 63.100 -0.033 0.000 0.801 60 P CB 1.108 32.708 31.700 -0.168 0.000 1.127 61 Y N -1.739 118.539 120.300 -0.037 0.000 2.534 61 Y HA 0.716 5.269 4.550 0.005 0.000 0.345 61 Y C -1.782 174.114 175.900 -0.007 0.000 1.031 61 Y CA -1.730 56.362 58.100 -0.013 0.000 1.022 61 Y CB 0.986 39.458 38.460 0.020 0.000 1.292 61 Y HN 0.165 nan 8.280 nan 0.000 0.459 62 L N 4.425 125.760 121.223 0.186 0.000 2.343 62 L HA 0.633 4.976 4.340 0.006 0.000 0.278 62 L C -1.398 175.554 176.870 0.137 0.000 0.996 62 L CA -0.677 54.228 54.840 0.107 0.000 0.831 62 L CB 0.972 43.035 42.059 0.006 0.000 1.232 62 L HN 0.723 nan 8.230 nan 0.000 0.413 63 I N 4.004 124.688 120.570 0.190 0.000 2.321 63 I HA 0.311 4.484 4.170 0.006 0.000 0.291 63 I C -0.630 175.534 176.117 0.079 0.000 0.998 63 I CA -0.372 60.994 61.300 0.110 0.000 1.227 63 I CB 1.445 39.527 38.000 0.136 0.000 1.368 63 I HN 0.514 nan 8.210 nan 0.000 0.466 64 D N 5.648 126.068 120.400 0.034 0.000 2.456 64 D HA 0.413 5.057 4.640 0.006 0.000 0.287 64 D C 0.667 176.998 176.300 0.051 0.000 1.186 64 D CA 0.426 54.467 54.000 0.068 0.000 0.916 64 D CB 0.605 41.479 40.800 0.123 0.000 1.029 64 D HN 0.832 nan 8.370 nan 0.000 0.498 65 G N 2.279 111.109 108.800 0.051 0.000 2.687 65 G HA2 -0.361 3.603 3.960 0.006 0.000 0.303 65 G HA3 -0.361 3.603 3.960 0.006 0.000 0.303 65 G C 1.105 176.016 174.900 0.019 0.000 1.209 65 G CA 0.749 45.871 45.100 0.037 0.000 0.968 65 G HN 0.956 nan 8.290 nan 0.000 0.549 66 S N 0.765 116.472 115.700 0.012 0.000 2.535 66 S HA 0.381 4.854 4.470 0.006 0.000 0.214 66 S C 0.998 175.585 174.600 -0.022 0.000 0.980 66 S CA 0.705 58.904 58.200 -0.002 0.000 0.907 66 S CB 0.243 63.444 63.200 0.002 0.000 0.790 66 S HN 0.681 nan 8.310 nan 0.000 0.510 67 R N 2.089 122.566 120.500 -0.038 0.000 2.221 67 R HA 0.423 4.767 4.340 0.006 0.000 0.327 67 R C -0.675 175.557 176.300 -0.114 0.000 1.033 67 R CA -0.162 55.875 56.100 -0.105 0.000 0.887 67 R CB 0.877 31.063 30.300 -0.190 0.000 1.057 67 R HN 0.264 nan 8.270 nan 0.000 0.455 68 K N 5.022 125.366 120.400 -0.093 0.000 2.394 68 K HA 0.434 4.758 4.320 0.006 0.000 0.260 68 K C -0.531 176.034 176.600 -0.059 0.000 0.967 68 K CA -0.428 55.826 56.287 -0.055 0.000 0.855 68 K CB 1.891 34.365 32.500 -0.043 0.000 1.101 68 K HN 0.415 nan 8.250 nan 0.000 0.433 69 I N 1.438 121.981 120.570 -0.045 0.000 2.689 69 I HA 0.341 4.515 4.170 0.006 0.000 0.299 69 I C 0.206 176.355 176.117 0.053 0.000 1.059 69 I CA -0.767 60.512 61.300 -0.035 0.000 1.055 69 I CB 2.393 40.302 38.000 -0.152 0.000 1.243 69 I HN 0.645 nan 8.210 nan 0.000 0.425 70 T N 0.864 115.460 114.554 0.070 0.000 2.887 70 T HA 0.603 4.957 4.350 0.006 0.000 0.292 70 T C -1.137 173.593 174.700 0.050 0.000 1.087 70 T CA -0.689 61.469 62.100 0.097 0.000 1.009 70 T CB 2.006 70.963 68.868 0.148 0.000 1.203 70 T HN 0.526 nan 8.240 nan 0.000 0.518 71 Q N 0.717 120.542 119.800 0.040 0.000 2.238 71 Q HA -0.129 4.214 4.340 0.006 0.000 0.293 71 Q C 1.194 177.195 176.000 0.001 0.000 1.068 71 Q CA 0.708 56.517 55.803 0.011 0.000 0.653 71 Q CB -1.686 27.044 28.738 -0.013 0.000 0.781 71 Q HN 1.329 nan 8.270 nan 0.000 0.319 72 S N 1.619 117.315 115.700 -0.006 0.000 2.381 72 S HA -0.287 4.186 4.470 0.006 0.000 0.230 72 S C 1.222 175.819 174.600 -0.005 0.000 1.052 72 S CA 1.870 60.056 58.200 -0.024 0.000 1.068 72 S CB -0.007 63.169 63.200 -0.040 0.000 0.918 72 S HN 0.645 nan 8.310 nan 0.000 0.448 73 N N 2.628 121.337 118.700 0.015 0.000 2.188 73 N HA 0.058 4.802 4.740 0.006 0.000 0.184 73 N C 2.035 177.539 175.510 -0.010 0.000 1.018 73 N CA 1.442 54.510 53.050 0.030 0.000 0.858 73 N CB -0.950 37.573 38.487 0.060 0.000 0.989 73 N HN 0.683 nan 8.380 nan 0.000 0.426 74 A N 1.186 123.999 122.820 -0.011 0.000 1.968 74 A HA 0.020 4.344 4.320 0.006 0.000 0.217 74 A C 2.315 179.895 177.584 -0.007 0.000 1.169 74 A CA 0.566 52.593 52.037 -0.017 0.000 0.638 74 A CB -0.505 18.489 19.000 -0.011 0.000 0.812 74 A HN 0.160 nan 8.150 nan 0.000 0.446 75 I N -0.492 120.073 120.570 -0.008 0.000 2.179 75 I HA -0.289 3.885 4.170 0.006 0.000 0.242 75 I C 2.626 178.745 176.117 0.002 0.000 1.088 75 I CA 1.173 62.480 61.300 0.012 0.000 1.357 75 I CB -0.308 37.682 38.000 -0.017 0.000 1.051 75 I HN 0.277 nan 8.210 nan 0.000 0.409 76 M N 0.197 119.766 119.600 -0.051 0.000 2.080 76 M HA -0.213 4.271 4.480 0.006 0.000 0.260 76 M C 2.456 178.580 176.300 -0.295 0.000 1.068 76 M CA 1.928 57.161 55.300 -0.111 0.000 1.109 76 M CB -1.201 31.403 32.600 0.006 0.000 1.342 76 M HN 0.209 nan 8.290 nan 0.000 0.405 77 R N -1.182 119.115 120.500 -0.339 0.000 2.092 77 R HA -0.163 4.181 4.340 0.006 0.000 0.231 77 R C 2.207 178.399 176.300 -0.179 0.000 1.119 77 R CA 1.298 57.151 56.100 -0.412 0.000 0.970 77 R CB -0.647 29.472 30.300 -0.301 0.000 0.864 77 R HN 0.334 nan 8.270 nan 0.000 0.440 78 Y N 1.574 121.767 120.300 -0.177 0.000 2.181 78 Y HA -0.152 4.401 4.550 0.005 0.000 0.288 78 Y C 1.795 177.622 175.900 -0.123 0.000 1.146 78 Y CA 1.345 59.371 58.100 -0.124 0.000 1.164 78 Y CB -0.260 38.148 38.460 -0.087 0.000 0.982 78 Y HN -0.063 nan 8.280 nan 0.000 0.515 79 L N -0.230 120.903 121.223 -0.150 0.000 2.046 79 L HA -0.237 4.107 4.340 0.006 0.000 0.208 79 L C 2.776 179.562 176.870 -0.140 0.000 1.077 79 L CA 1.241 55.984 54.840 -0.161 0.000 0.747 79 L CB -1.013 41.015 42.059 -0.051 0.000 0.896 79 L HN 0.384 nan 8.230 nan 0.000 0.432 80 A N -0.040 122.678 122.820 -0.170 0.000 1.902 80 A HA -0.187 4.136 4.320 0.006 0.000 0.217 80 A C 2.381 179.896 177.584 -0.114 0.000 1.181 80 A CA 1.307 53.283 52.037 -0.101 0.000 0.623 80 A CB -0.410 18.494 19.000 -0.161 0.000 0.818 80 A HN 0.314 nan 8.150 nan 0.000 0.443 81 R N -0.576 119.798 120.500 -0.210 0.000 2.075 81 R HA -0.104 4.240 4.340 0.006 0.000 0.232 81 R C 2.337 178.419 176.300 -0.363 0.000 1.126 81 R CA 1.535 57.495 56.100 -0.234 0.000 0.963 81 R CB -0.304 29.869 30.300 -0.212 0.000 0.858 81 R HN 0.564 nan 8.270 nan 0.000 0.435 82 K N -0.058 120.065 120.400 -0.461 0.000 2.097 82 K HA -0.148 4.175 4.320 0.006 0.000 0.206 82 K C 1.039 177.264 176.600 -0.624 0.000 1.049 82 K CA 1.292 57.214 56.287 -0.608 0.000 0.933 82 K CB 0.127 32.160 32.500 -0.778 0.000 0.717 82 K HN 0.293 nan 8.250 nan 0.000 0.442 83 H N -0.669 118.323 119.070 -0.130 0.000 2.528 83 H HA 0.073 4.632 4.556 0.006 0.000 0.282 83 H C -0.635 175.052 175.328 0.599 0.000 1.097 83 H CA 0.132 56.308 56.048 0.213 0.000 1.121 83 H CB 0.303 30.110 29.762 0.075 0.000 1.590 83 H HN 0.341 nan 8.280 nan 0.000 0.553 84 H N -0.741 118.347 119.070 0.029 0.000 2.692 84 H HA -0.153 4.407 4.556 0.006 0.000 0.316 84 H C 0.075 175.451 175.328 0.081 0.000 1.176 84 H CA 0.336 56.408 56.048 0.040 0.000 1.142 84 H CB -2.809 26.974 29.762 0.035 0.000 1.475 84 H HN 0.329 nan 8.280 nan 0.000 0.423 85 L N -0.584 120.764 121.223 0.208 0.000 3.084 85 L HA 0.322 4.666 4.340 0.006 0.000 0.238 85 L C 0.157 177.167 176.870 0.233 0.000 1.327 85 L CA -0.151 54.813 54.840 0.208 0.000 1.094 85 L CB 0.365 42.553 42.059 0.214 0.000 1.477 85 L HN 0.376 nan 8.230 nan 0.000 0.514 86 C N -0.471 118.943 119.300 0.189 0.000 2.630 86 C HA 0.755 5.218 4.460 0.006 0.000 0.346 86 C C 1.184 176.269 174.990 0.159 0.000 1.245 86 C CA -0.765 58.376 59.018 0.205 0.000 1.804 86 C CB 1.643 29.464 27.740 0.135 0.000 2.279 86 C HN 0.619 nan 8.230 nan 0.000 0.498 87 G N 0.765 109.657 108.800 0.154 0.000 2.491 87 G HA2 0.285 4.249 3.960 0.006 0.000 0.242 87 G HA3 0.285 4.249 3.960 0.006 0.000 0.242 87 G C 0.457 175.413 174.900 0.094 0.000 1.266 87 G CA -0.014 45.155 45.100 0.114 0.000 0.844 87 G HN 0.886 nan 8.290 nan 0.000 0.571 88 E N 0.064 120.312 120.200 0.080 0.000 2.400 88 E HA 0.012 4.366 4.350 0.006 0.000 0.195 88 E C 1.175 177.808 176.600 0.055 0.000 1.012 88 E CA 0.775 57.215 56.400 0.067 0.000 0.875 88 E CB 0.291 30.028 29.700 0.062 0.000 0.859 88 E HN 0.588 nan 8.360 nan 0.000 0.498 89 T N -1.679 112.908 114.554 0.054 0.000 2.883 89 T HA 0.273 4.627 4.350 0.006 0.000 0.284 89 T C 0.858 175.587 174.700 0.048 0.000 1.041 89 T CA -0.741 61.386 62.100 0.045 0.000 1.007 89 T CB 2.272 71.163 68.868 0.038 0.000 1.220 89 T HN -0.237 nan 8.240 nan 0.000 0.552 90 E N 0.408 120.633 120.200 0.041 0.000 2.058 90 E HA -0.162 4.191 4.350 0.006 0.000 0.194 90 E C 1.924 178.553 176.600 0.049 0.000 0.997 90 E CA 1.891 58.316 56.400 0.043 0.000 0.801 90 E CB -0.407 29.314 29.700 0.035 0.000 0.746 90 E HN 0.767 nan 8.360 nan 0.000 0.450 91 E N -0.053 120.173 120.200 0.043 0.000 2.049 91 E HA -0.259 4.094 4.350 0.006 0.000 0.198 91 E C 2.045 178.680 176.600 0.057 0.000 1.007 91 E CA 1.723 58.149 56.400 0.043 0.000 0.809 91 E CB -0.104 29.613 29.700 0.028 0.000 0.749 91 E HN 0.437 nan 8.360 nan 0.000 0.450 92 E N -0.044 120.191 120.200 0.059 0.000 2.072 92 E HA -0.161 4.193 4.350 0.006 0.000 0.191 92 E C 2.230 178.886 176.600 0.094 0.000 0.985 92 E CA 0.567 57.011 56.400 0.075 0.000 0.801 92 E CB -0.075 29.670 29.700 0.076 0.000 0.750 92 E HN 0.152 nan 8.360 nan 0.000 0.452 93 R N 0.459 121.012 120.500 0.088 0.000 2.092 93 R HA -0.069 4.275 4.340 0.006 0.000 0.231 93 R C 2.368 178.727 176.300 0.098 0.000 1.119 93 R CA 0.916 57.075 56.100 0.099 0.000 0.970 93 R CB -0.241 30.110 30.300 0.085 0.000 0.864 93 R HN 0.240 nan 8.270 nan 0.000 0.440 94 I N 0.201 120.824 120.570 0.089 0.000 2.286 94 I HA -0.232 3.942 4.170 0.006 0.000 0.245 94 I C 2.495 178.689 176.117 0.129 0.000 1.104 94 I CA 1.086 62.441 61.300 0.092 0.000 1.397 94 I CB -0.198 37.850 38.000 0.080 0.000 1.072 94 I HN 0.101 nan 8.210 nan 0.000 0.417 95 R N 0.820 121.419 120.500 0.165 0.000 2.094 95 R HA -0.204 4.140 4.340 0.006 0.000 0.239 95 R C 2.462 178.904 176.300 0.236 0.000 1.137 95 R CA 1.774 58.049 56.100 0.291 0.000 0.943 95 R CB -0.615 29.806 30.300 0.202 0.000 0.850 95 R HN 0.374 nan 8.270 nan 0.000 0.433 96 A N 1.479 124.384 122.820 0.142 0.000 1.883 96 A HA -0.215 4.108 4.320 0.006 0.000 0.217 96 A C 1.652 179.264 177.584 0.046 0.000 1.186 96 A CA 1.900 53.971 52.037 0.057 0.000 0.624 96 A CB -0.488 18.530 19.000 0.030 0.000 0.822 96 A HN 0.208 nan 8.150 nan 0.000 0.444 97 D N 0.040 120.493 120.400 0.088 0.000 2.123 97 D HA -0.145 4.498 4.640 0.006 0.000 0.196 97 D C 1.863 178.179 176.300 0.027 0.000 0.992 97 D CA 1.317 55.362 54.000 0.076 0.000 0.833 97 D CB -0.363 40.480 40.800 0.072 0.000 0.954 97 D HN 0.546 nan 8.370 nan 0.000 0.455 98 I N 0.259 120.835 120.570 0.009 0.000 2.142 98 I HA -0.239 3.935 4.170 0.006 0.000 0.240 98 I C 2.513 178.548 176.117 -0.137 0.000 1.078 98 I CA 0.668 61.921 61.300 -0.078 0.000 1.343 98 I CB -0.251 37.677 38.000 -0.120 0.000 1.046 98 I HN -0.108 nan 8.210 nan 0.000 0.405 99 V N 0.759 120.604 119.914 -0.115 0.000 2.343 99 V HA -0.312 3.812 4.120 0.006 0.000 0.247 99 V C 2.524 178.562 176.094 -0.094 0.000 1.051 99 V CA 2.137 64.353 62.300 -0.140 0.000 1.036 99 V CB -0.637 31.153 31.823 -0.054 0.000 0.654 99 V HN 0.507 nan 8.190 nan 0.000 0.451 100 E N 0.266 120.431 120.200 -0.057 0.000 2.065 100 E HA -0.303 4.051 4.350 0.006 0.000 0.201 100 E C 2.045 178.650 176.600 0.008 0.000 1.016 100 E CA 1.979 58.381 56.400 0.003 0.000 0.818 100 E CB -0.179 29.578 29.700 0.096 0.000 0.749 100 E HN 0.627 nan 8.360 nan 0.000 0.453 101 N N -0.024 118.670 118.700 -0.009 0.000 2.216 101 N HA -0.158 4.585 4.740 0.006 0.000 0.183 101 N C 1.954 177.442 175.510 -0.036 0.000 1.017 101 N CA 1.044 54.086 53.050 -0.014 0.000 0.861 101 N CB -0.205 38.270 38.487 -0.021 0.000 0.986 101 N HN 0.203 nan 8.380 nan 0.000 0.428 102 Q N 1.485 121.234 119.800 -0.084 0.000 2.084 102 Q HA -0.033 4.310 4.340 0.006 0.000 0.202 102 Q C 1.962 177.951 176.000 -0.018 0.000 0.978 102 Q CA 1.173 56.907 55.803 -0.114 0.000 0.844 102 Q CB -0.423 28.153 28.738 -0.270 0.000 0.898 102 Q HN 0.042 nan 8.270 nan 0.000 0.426 103 V N 0.653 120.581 119.914 0.023 0.000 2.278 103 V HA -0.335 3.789 4.120 0.006 0.000 0.251 103 V C 2.380 178.515 176.094 0.067 0.000 1.062 103 V CA 2.180 64.518 62.300 0.063 0.000 1.038 103 V CB -0.669 31.159 31.823 0.008 0.000 0.646 103 V HN 0.528 nan 8.190 nan 0.000 0.447 104 M N 0.015 119.643 119.600 0.046 0.000 2.159 104 M HA -0.149 4.334 4.480 0.006 0.000 0.263 104 M C 1.629 177.966 176.300 0.062 0.000 1.063 104 M CA 1.792 57.127 55.300 0.057 0.000 1.110 104 M CB -0.594 32.031 32.600 0.043 0.000 1.374 104 M HN 0.293 nan 8.290 nan 0.000 0.411 105 D N 0.101 120.526 120.400 0.042 0.000 2.084 105 D HA -0.146 4.498 4.640 0.006 0.000 0.194 105 D C 1.622 177.978 176.300 0.093 0.000 0.990 105 D CA 1.663 55.689 54.000 0.042 0.000 0.826 105 D CB -0.575 40.227 40.800 0.003 0.000 0.971 105 D HN 0.558 nan 8.370 nan 0.000 0.453 106 N N 0.047 118.810 118.700 0.105 0.000 2.309 106 N HA -0.109 4.634 4.740 0.006 0.000 0.182 106 N C 1.829 177.528 175.510 0.314 0.000 1.018 106 N CA 0.357 53.525 53.050 0.196 0.000 0.876 106 N CB 0.170 38.727 38.487 0.116 0.000 0.972 106 N HN 0.070 nan 8.380 nan 0.000 0.434 107 R N 0.634 121.268 120.500 0.222 0.000 2.066 107 R HA -0.038 4.306 4.340 0.006 0.000 0.232 107 R C 1.835 178.244 176.300 0.180 0.000 1.131 107 R CA 1.110 57.344 56.100 0.223 0.000 0.955 107 R CB -0.005 30.397 30.300 0.170 0.000 0.851 107 R HN 0.148 nan 8.270 nan 0.000 0.432 108 M N 0.793 120.471 119.600 0.129 0.000 2.149 108 M HA -0.204 4.280 4.480 0.006 0.000 0.261 108 M C 2.085 178.433 176.300 0.081 0.000 1.064 108 M CA 1.729 57.079 55.300 0.083 0.000 1.102 108 M CB -0.829 31.805 32.600 0.056 0.000 1.369 108 M HN 0.275 nan 8.290 nan 0.000 0.408 109 Q N -0.189 119.698 119.800 0.144 0.000 2.084 109 Q HA -0.187 4.156 4.340 0.006 0.000 0.202 109 Q C 2.085 178.130 176.000 0.075 0.000 0.978 109 Q CA 1.235 57.154 55.803 0.194 0.000 0.844 109 Q CB -0.291 28.652 28.738 0.342 0.000 0.898 109 Q HN 0.333 nan 8.270 nan 0.000 0.426 110 L N 0.470 121.710 121.223 0.028 0.000 2.027 110 L HA -0.116 4.227 4.340 0.006 0.000 0.206 110 L C 1.919 178.635 176.870 -0.256 0.000 1.074 110 L CA 1.493 56.150 54.840 -0.305 0.000 0.745 110 L CB -0.338 41.583 42.059 -0.229 0.000 0.898 110 L HN 0.208 nan 8.230 nan 0.000 0.433 111 I N -1.004 119.507 120.570 -0.099 0.000 2.127 111 I HA -0.396 3.778 4.170 0.006 0.000 0.241 111 I C 2.546 178.606 176.117 -0.096 0.000 1.075 111 I CA 2.015 63.209 61.300 -0.176 0.000 1.334 111 I CB -0.309 37.648 38.000 -0.072 0.000 1.040 111 I HN 0.303 nan 8.210 nan 0.000 0.405 112 M N -0.248 119.307 119.600 -0.075 0.000 2.144 112 M HA -0.254 4.230 4.480 0.006 0.000 0.260 112 M C 2.280 178.547 176.300 -0.055 0.000 1.067 112 M CA 1.751 57.025 55.300 -0.044 0.000 1.095 112 M CB -0.347 32.241 32.600 -0.020 0.000 1.365 112 M HN 0.294 nan 8.290 nan 0.000 0.406 113 L N 0.297 121.421 121.223 -0.165 0.000 1.961 113 L HA -0.148 4.196 4.340 0.006 0.000 0.210 113 L C 2.130 178.984 176.870 -0.026 0.000 1.072 113 L CA 1.939 56.665 54.840 -0.190 0.000 0.749 113 L CB -0.978 40.715 42.059 -0.611 0.000 0.889 113 L HN 0.331 nan 8.230 nan 0.000 0.432 114 C N -0.675 118.547 119.300 -0.129 0.000 2.485 114 C HA -0.009 4.454 4.460 0.006 0.000 0.283 114 C C 1.847 176.558 174.990 -0.465 0.000 1.478 114 C CA 0.147 59.028 59.018 -0.229 0.000 1.741 114 C CB -2.235 25.327 27.740 -0.297 0.000 1.675 114 C HN 0.615 nan 8.230 nan 0.000 0.573 115 Y N -0.379 119.789 120.300 -0.220 0.000 2.453 115 Y HA 0.255 4.809 4.550 0.006 0.000 0.247 115 Y C 1.084 176.919 175.900 -0.108 0.000 1.124 115 Y CA -0.231 57.747 58.100 -0.204 0.000 1.243 115 Y CB -0.092 38.227 38.460 -0.234 0.000 1.213 115 Y HN 0.158 nan 8.280 nan 0.000 0.523 116 N N 2.053 120.783 118.700 0.049 0.000 2.442 116 N HA 0.058 4.801 4.740 0.006 0.000 0.265 116 N C -2.196 173.354 175.510 0.067 0.000 1.138 116 N CA -1.886 51.198 53.050 0.057 0.000 0.956 116 N CB 1.361 39.880 38.487 0.053 0.000 1.067 116 N HN -0.039 nan 8.380 nan 0.000 0.474 117 P HA -0.088 nan 4.420 nan 0.000 0.227 117 P C -0.291 177.049 177.300 0.068 0.000 1.145 117 P CA 1.201 64.328 63.100 0.045 0.000 0.769 117 P CB 0.245 31.963 31.700 0.031 0.000 0.769 118 D N -2.607 117.839 120.400 0.076 0.000 2.643 118 D HA 0.078 4.721 4.640 0.006 0.000 0.244 118 D C 1.032 177.379 176.300 0.078 0.000 1.257 118 D CA -0.560 53.478 54.000 0.065 0.000 0.831 118 D CB -0.633 40.187 40.800 0.035 0.000 1.043 118 D HN -0.129 nan 8.370 nan 0.000 0.488 119 F N 1.323 121.262 119.950 -0.018 0.000 2.032 119 F HA -0.274 4.256 4.527 0.006 0.000 0.297 119 F C 1.922 177.723 175.800 0.001 0.000 1.125 119 F CA 1.974 59.963 58.000 -0.019 0.000 1.202 119 F CB -0.140 38.848 39.000 -0.019 0.000 0.958 119 F HN 0.008 nan 8.300 nan 0.000 0.491 120 E N -0.024 120.167 120.200 -0.015 0.000 2.108 120 E HA -0.266 4.088 4.350 0.006 0.000 0.203 120 E C 1.917 178.430 176.600 -0.146 0.000 1.022 120 E CA 2.155 58.492 56.400 -0.106 0.000 0.823 120 E CB -0.110 29.614 29.700 0.040 0.000 0.744 120 E HN 0.202 nan 8.360 nan 0.000 0.456 121 K N -0.187 120.164 120.400 -0.082 0.000 2.361 121 K HA 0.068 4.391 4.320 0.006 0.000 0.196 121 K C 1.701 178.260 176.600 -0.067 0.000 1.039 121 K CA 0.622 56.872 56.287 -0.061 0.000 1.001 121 K CB 0.298 32.784 32.500 -0.023 0.000 0.795 121 K HN 0.140 nan 8.250 nan 0.000 0.495 122 Q N 0.050 119.795 119.800 -0.092 0.000 2.391 122 Q HA 0.069 4.412 4.340 0.006 0.000 0.211 122 Q C 1.815 177.772 176.000 -0.071 0.000 0.908 122 Q CA 0.392 56.160 55.803 -0.058 0.000 0.920 122 Q CB 0.244 28.961 28.738 -0.034 0.000 1.056 122 Q HN 0.288 nan 8.270 nan 0.000 0.523 123 K N 1.421 121.696 120.400 -0.208 0.000 2.020 123 K HA -0.163 4.161 4.320 0.006 0.000 0.212 123 K C -0.869 175.728 176.600 -0.004 0.000 1.050 123 K CA 1.502 57.679 56.287 -0.183 0.000 0.929 123 K CB -0.681 31.499 32.500 -0.532 0.000 0.714 123 K HN 0.009 nan 8.250 nan 0.000 0.443 124 P HA -0.194 nan 4.420 nan 0.000 0.217 124 P C 0.792 178.113 177.300 0.035 0.000 1.151 124 P CA 1.395 64.492 63.100 -0.004 0.000 0.849 124 P CB -0.023 31.662 31.700 -0.024 0.000 0.787 125 E N -1.410 118.817 120.200 0.045 0.000 2.028 125 E HA -0.148 4.206 4.350 0.006 0.000 0.191 125 E C 1.907 178.569 176.600 0.102 0.000 0.988 125 E CA 0.949 57.385 56.400 0.059 0.000 0.799 125 E CB -1.261 28.475 29.700 0.059 0.000 0.755 125 E HN 0.270 nan 8.360 nan 0.000 0.447 126 F N 1.464 121.409 119.950 -0.009 0.000 2.134 126 F HA -0.152 4.378 4.527 0.006 0.000 0.299 126 F C 2.199 178.029 175.800 0.050 0.000 1.097 126 F CA 1.043 59.047 58.000 0.006 0.000 1.264 126 F CB -0.250 38.732 39.000 -0.030 0.000 1.001 126 F HN -0.058 nan 8.300 nan 0.000 0.479 127 L N 0.016 121.378 121.223 0.231 0.000 2.051 127 L HA -0.314 4.029 4.340 0.006 0.000 0.214 127 L C 2.332 179.212 176.870 0.016 0.000 1.076 127 L CA 1.811 56.741 54.840 0.150 0.000 0.758 127 L CB -0.661 41.481 42.059 0.138 0.000 0.890 127 L HN 0.086 nan 8.230 nan 0.000 0.433 128 K N -0.499 119.900 120.400 -0.002 0.000 2.209 128 K HA -0.141 4.182 4.320 0.006 0.000 0.204 128 K C 1.982 178.546 176.600 -0.060 0.000 1.048 128 K CA 1.677 57.953 56.287 -0.020 0.000 0.940 128 K CB -0.572 31.922 32.500 -0.011 0.000 0.729 128 K HN 0.495 nan 8.250 nan 0.000 0.451 129 T N -1.581 112.889 114.554 -0.140 0.000 3.023 129 T HA 0.046 4.400 4.350 0.006 0.000 0.266 129 T C 1.818 176.400 174.700 -0.196 0.000 1.093 129 T CA 0.392 62.382 62.100 -0.185 0.000 1.129 129 T CB -0.328 68.380 68.868 -0.266 0.000 0.899 129 T HN 0.062 nan 8.240 nan 0.000 0.491 130 I N 2.151 122.605 120.570 -0.193 0.000 2.151 130 I HA -0.094 4.080 4.170 0.006 0.000 0.243 130 I C -0.507 175.589 176.117 -0.035 0.000 1.080 130 I CA 1.311 62.552 61.300 -0.100 0.000 1.339 130 I CB -1.324 36.704 38.000 0.047 0.000 1.039 130 I HN 0.242 nan 8.210 nan 0.000 0.409 131 P HA -0.223 nan 4.420 nan 0.000 0.216 131 P C 1.505 178.832 177.300 0.045 0.000 1.153 131 P CA 1.534 64.696 63.100 0.103 0.000 0.858 131 P CB 0.025 31.784 31.700 0.098 0.000 0.789 132 E N -0.016 120.171 120.200 -0.022 0.000 2.077 132 E HA -0.201 4.153 4.350 0.006 0.000 0.193 132 E C 1.850 178.377 176.600 -0.121 0.000 0.989 132 E CA 1.242 57.608 56.400 -0.056 0.000 0.800 132 E CB -0.206 29.454 29.700 -0.066 0.000 0.746 132 E HN 0.085 nan 8.360 nan 0.000 0.452 133 K N -0.270 120.039 120.400 -0.151 0.000 2.009 133 K HA -0.178 4.145 4.320 0.006 0.000 0.210 133 K C 2.162 178.658 176.600 -0.173 0.000 1.049 133 K CA 1.702 57.875 56.287 -0.189 0.000 0.929 133 K CB -0.137 32.210 32.500 -0.255 0.000 0.714 133 K HN 0.224 nan 8.250 nan 0.000 0.440 134 M N 1.138 120.598 119.600 -0.234 0.000 2.117 134 M HA -0.151 4.333 4.480 0.006 0.000 0.262 134 M C 2.108 177.964 176.300 -0.740 0.000 1.065 134 M CA 1.551 56.604 55.300 -0.412 0.000 1.114 134 M CB -0.825 31.520 32.600 -0.424 0.000 1.361 134 M HN 0.093 nan 8.290 nan 0.000 0.408 135 K N 0.505 120.516 120.400 -0.649 0.000 2.063 135 K HA -0.139 4.185 4.320 0.006 0.000 0.208 135 K C 1.986 178.439 176.600 -0.245 0.000 1.048 135 K CA 1.123 57.132 56.287 -0.463 0.000 0.928 135 K CB -0.102 32.378 32.500 -0.034 0.000 0.713 135 K HN 0.277 nan 8.250 nan 0.000 0.442 136 L N -0.043 121.050 121.223 -0.216 0.000 2.017 136 L HA -0.214 4.129 4.340 0.006 0.000 0.208 136 L C 2.336 179.099 176.870 -0.178 0.000 1.073 136 L CA 1.451 56.167 54.840 -0.207 0.000 0.745 136 L CB -0.610 41.264 42.059 -0.309 0.000 0.894 136 L HN 0.230 nan 8.230 nan 0.000 0.432 137 Y N -0.575 119.634 120.300 -0.152 0.000 2.128 137 Y HA -0.300 4.253 4.550 0.006 0.000 0.284 137 Y C 3.124 179.031 175.900 0.012 0.000 1.154 137 Y CA 1.846 59.932 58.100 -0.024 0.000 1.149 137 Y CB -0.701 37.720 38.460 -0.064 0.000 0.976 137 Y HN 0.140 nan 8.280 nan 0.000 0.505 138 S N 0.034 115.728 115.700 -0.011 0.000 2.353 138 S HA -0.247 4.226 4.470 0.006 0.000 0.222 138 S C 1.857 176.478 174.600 0.036 0.000 1.035 138 S CA 1.899 60.094 58.200 -0.008 0.000 1.025 138 S CB -0.313 62.842 63.200 -0.075 0.000 0.902 138 S HN 0.574 nan 8.310 nan 0.000 0.440 139 E N -0.613 119.611 120.200 0.040 0.000 2.204 139 E HA -0.096 4.257 4.350 0.006 0.000 0.194 139 E C 1.738 178.385 176.600 0.078 0.000 0.989 139 E CA 1.017 57.447 56.400 0.050 0.000 0.824 139 E CB -0.243 29.485 29.700 0.046 0.000 0.756 139 E HN 0.660 nan 8.360 nan 0.000 0.477 140 F N 1.469 121.388 119.950 -0.051 0.000 2.128 140 F HA -0.122 4.408 4.527 0.004 0.000 0.295 140 F C 2.072 177.828 175.800 -0.073 0.000 1.100 140 F CA 0.852 58.829 58.000 -0.038 0.000 1.260 140 F CB -0.239 38.756 39.000 -0.008 0.000 1.009 140 F HN -0.032 nan 8.300 nan 0.000 0.476 141 L N 0.389 121.529 121.223 -0.138 0.000 2.017 141 L HA 0.114 4.458 4.340 0.006 0.000 0.208 141 L C 1.847 178.518 176.870 -0.331 0.000 1.073 141 L CA 1.766 56.323 54.840 -0.472 0.000 0.745 141 L CB -1.226 40.428 42.059 -0.674 0.000 0.894 141 L HN 0.508 nan 8.230 nan 0.000 0.432 142 G N -0.345 108.343 108.800 -0.187 0.000 2.596 142 G HA2 -0.454 3.510 3.960 0.006 0.000 0.304 142 G HA3 -0.454 3.510 3.960 0.006 0.000 0.304 142 G C 0.831 175.650 174.900 -0.134 0.000 1.189 142 G CA 0.636 45.659 45.100 -0.128 0.000 0.986 142 G HN 0.428 nan 8.290 nan 0.000 0.548 143 K N 1.088 121.409 120.400 -0.132 0.000 2.373 143 K HA 0.237 4.560 4.320 0.006 0.000 0.202 143 K C 0.957 177.470 176.600 -0.145 0.000 1.025 143 K CA -0.178 56.038 56.287 -0.119 0.000 1.115 143 K CB 0.583 33.033 32.500 -0.083 0.000 0.858 143 K HN 0.430 nan 8.250 nan 0.000 0.525 144 R N 1.460 121.847 120.500 -0.187 0.000 2.582 144 R HA 0.085 4.429 4.340 0.006 0.000 0.271 144 R C -1.657 174.494 176.300 -0.249 0.000 1.078 144 R CA -1.468 54.523 56.100 -0.182 0.000 1.127 144 R CB 0.046 30.238 30.300 -0.180 0.000 1.038 144 R HN -0.103 nan 8.270 nan 0.000 0.500 145 P HA -0.080 nan 4.420 nan 0.000 0.222 145 P C -0.662 176.189 177.300 -0.748 0.000 1.153 145 P CA 1.092 63.856 63.100 -0.560 0.000 0.798 145 P CB 0.306 31.647 31.700 -0.599 0.000 0.796 146 W N -2.866 118.419 121.300 -0.025 0.000 3.029 146 W HA 0.398 5.061 4.660 0.005 0.000 0.339 146 W C 0.941 177.371 176.519 -0.149 0.000 1.198 146 W CA -0.929 56.438 57.345 0.036 0.000 1.148 146 W CB 0.073 29.612 29.460 0.132 0.000 1.451 146 W HN -0.338 nan 8.180 nan 0.000 0.564 147 F N 1.095 121.170 119.950 0.208 0.000 2.154 147 F HA -0.230 4.300 4.527 0.005 0.000 0.301 147 F C 2.160 177.983 175.800 0.039 0.000 1.087 147 F CA 2.305 60.337 58.000 0.053 0.000 1.274 147 F CB -0.547 38.479 39.000 0.043 0.000 1.009 147 F HN 0.459 nan 8.300 nan 0.000 0.485 148 A N -1.117 121.840 122.820 0.228 0.000 2.303 148 A HA 0.595 4.919 4.320 0.006 0.000 0.217 148 A C 1.289 178.918 177.584 0.076 0.000 1.205 148 A CA 0.830 52.945 52.037 0.131 0.000 0.875 148 A CB -0.432 18.647 19.000 0.132 0.000 0.910 148 A HN 0.451 nan 8.150 nan 0.000 0.501 149 G N -0.781 108.077 108.800 0.097 0.000 2.491 149 G HA2 0.131 4.095 3.960 0.006 0.000 0.183 149 G HA3 0.131 4.095 3.960 0.006 0.000 0.183 149 G C -0.925 174.067 174.900 0.154 0.000 1.221 149 G CA 0.216 45.361 45.100 0.075 0.000 0.996 149 G HN -0.102 nan 8.290 nan 0.000 0.474 150 D N 0.850 121.337 120.400 0.145 0.000 2.363 150 D HA 0.213 4.857 4.640 0.006 0.000 0.226 150 D C 0.601 177.081 176.300 0.300 0.000 1.020 150 D CA 1.022 55.138 54.000 0.194 0.000 0.892 150 D CB 0.415 41.280 40.800 0.108 0.000 0.900 150 D HN 0.183 nan 8.370 nan 0.000 0.531 151 K N -0.384 120.161 120.400 0.243 0.000 2.422 151 K HA 0.370 4.694 4.320 0.006 0.000 0.251 151 K C -0.836 175.654 176.600 -0.184 0.000 0.933 151 K CA -0.729 55.596 56.287 0.063 0.000 0.798 151 K CB 3.144 35.670 32.500 0.044 0.000 1.238 151 K HN -0.306 nan 8.250 nan 0.000 0.428 152 V N 2.217 121.742 119.914 -0.650 0.000 2.763 152 V HA 0.210 4.333 4.120 0.006 0.000 0.306 152 V C 0.486 176.462 176.094 -0.197 0.000 1.059 152 V CA 0.178 62.002 62.300 -0.794 0.000 1.138 152 V CB 0.496 31.662 31.823 -1.095 0.000 0.940 152 V HN 1.015 nan 8.190 nan 0.000 0.489 153 T N 0.818 115.340 114.554 -0.052 0.000 2.812 153 T HA 0.421 4.775 4.350 0.006 0.000 0.294 153 T C 0.456 175.300 174.700 0.240 0.000 1.159 153 T CA -0.065 62.109 62.100 0.124 0.000 1.008 153 T CB 1.151 70.091 68.868 0.121 0.000 1.289 153 T HN 0.627 nan 8.240 nan 0.000 0.514 154 Y N 1.301 121.714 120.300 0.187 0.000 2.384 154 Y HA 0.012 4.565 4.550 0.004 0.000 0.289 154 Y C 1.988 178.066 175.900 0.296 0.000 1.152 154 Y CA 1.357 59.599 58.100 0.236 0.000 1.258 154 Y CB -1.429 37.069 38.460 0.063 0.000 0.979 154 Y HN 0.428 nan 8.280 nan 0.000 0.549 155 V N -1.808 117.770 119.914 -0.561 0.000 2.759 155 V HA -0.181 3.943 4.120 0.006 0.000 0.256 155 V C 1.740 177.807 176.094 -0.044 0.000 1.080 155 V CA 1.875 63.943 62.300 -0.387 0.000 1.101 155 V CB -0.601 30.988 31.823 -0.389 0.000 0.698 155 V HN 0.336 nan 8.190 nan 0.000 0.477 156 D N 0.631 121.117 120.400 0.143 0.000 2.178 156 D HA -0.103 4.541 4.640 0.006 0.000 0.201 156 D C 1.899 178.265 176.300 0.110 0.000 0.980 156 D CA 1.479 55.660 54.000 0.300 0.000 0.842 156 D CB -0.176 40.878 40.800 0.423 0.000 0.948 156 D HN 0.575 nan 8.370 nan 0.000 0.472 157 F N 0.888 120.915 119.950 0.127 0.000 2.146 157 F HA -0.036 4.494 4.527 0.005 0.000 0.298 157 F C 2.484 178.306 175.800 0.036 0.000 1.096 157 F CA 0.510 58.561 58.000 0.085 0.000 1.275 157 F CB -0.592 38.505 39.000 0.162 0.000 1.008 157 F HN -0.098 nan 8.300 nan 0.000 0.480 158 L N -0.507 120.828 121.223 0.188 0.000 2.027 158 L HA -0.152 4.191 4.340 0.006 0.000 0.206 158 L C 2.758 179.593 176.870 -0.058 0.000 1.074 158 L CA 1.133 56.015 54.840 0.070 0.000 0.745 158 L CB -1.114 40.965 42.059 0.034 0.000 0.898 158 L HN 0.145 nan 8.230 nan 0.000 0.433 159 A N -0.396 122.319 122.820 -0.175 0.000 1.877 159 A HA -0.305 4.019 4.320 0.006 0.000 0.216 159 A C 2.209 179.678 177.584 -0.192 0.000 1.186 159 A CA 1.732 53.519 52.037 -0.418 0.000 0.620 159 A CB -1.014 17.405 19.000 -0.968 0.000 0.822 159 A HN 0.473 nan 8.150 nan 0.000 0.443 160 Y N 1.136 121.385 120.300 -0.084 0.000 2.040 160 Y HA -0.330 4.223 4.550 0.005 0.000 0.275 160 Y C 2.067 177.921 175.900 -0.077 0.000 1.171 160 Y CA 2.388 60.419 58.100 -0.114 0.000 1.123 160 Y CB -0.735 37.191 38.460 -0.889 0.000 0.963 160 Y HN 0.468 nan 8.280 nan 0.000 0.493 161 D N -0.092 120.197 120.400 -0.185 0.000 2.137 161 D HA -0.263 4.380 4.640 0.006 0.000 0.189 161 D C 2.124 178.345 176.300 -0.132 0.000 0.998 161 D CA 2.110 56.053 54.000 -0.095 0.000 0.839 161 D CB -0.565 40.312 40.800 0.130 0.000 0.962 161 D HN 0.394 nan 8.370 nan 0.000 0.446 162 I N 0.147 120.657 120.570 -0.099 0.000 2.179 162 I HA -0.184 3.989 4.170 0.006 0.000 0.242 162 I C 2.199 178.315 176.117 -0.002 0.000 1.088 162 I CA 1.146 62.434 61.300 -0.019 0.000 1.357 162 I CB -0.384 37.585 38.000 -0.052 0.000 1.051 162 I HN 0.181 nan 8.210 nan 0.000 0.409 163 L N -0.014 121.101 121.223 -0.180 0.000 2.081 163 L HA -0.263 4.081 4.340 0.006 0.000 0.212 163 L C 2.210 179.063 176.870 -0.029 0.000 1.080 163 L CA 1.961 56.711 54.840 -0.151 0.000 0.754 163 L CB -0.927 41.012 42.059 -0.200 0.000 0.893 163 L HN 0.351 nan 8.230 nan 0.000 0.433 164 D N -0.486 119.824 120.400 -0.150 0.000 2.103 164 D HA -0.181 4.463 4.640 0.006 0.000 0.199 164 D C 2.270 178.619 176.300 0.082 0.000 0.978 164 D CA 1.159 55.104 54.000 -0.092 0.000 0.829 164 D CB 0.099 40.632 40.800 -0.446 0.000 0.981 164 D HN 0.294 nan 8.370 nan 0.000 0.464 165 Q N -1.146 118.700 119.800 0.077 0.000 2.124 165 Q HA -0.174 4.170 4.340 0.006 0.000 0.202 165 Q C 1.990 178.133 176.000 0.238 0.000 0.977 165 Q CA 1.050 56.942 55.803 0.148 0.000 0.850 165 Q CB -0.263 28.529 28.738 0.090 0.000 0.901 165 Q HN 0.470 nan 8.270 nan 0.000 0.429 166 Y N 0.033 120.418 120.300 0.141 0.000 2.224 166 Y HA -0.232 4.322 4.550 0.006 0.000 0.289 166 Y C 2.337 178.400 175.900 0.272 0.000 1.146 166 Y CA 1.585 59.793 58.100 0.180 0.000 1.182 166 Y CB -0.244 38.275 38.460 0.097 0.000 0.983 166 Y HN 0.319 nan 8.280 nan 0.000 0.524 167 H N -0.308 118.923 119.070 0.269 0.000 2.387 167 H HA -0.155 4.404 4.556 0.006 0.000 0.299 167 H C 2.083 177.534 175.328 0.204 0.000 1.090 167 H CA 1.596 57.765 56.048 0.201 0.000 1.332 167 H CB -0.087 29.759 29.762 0.139 0.000 1.386 167 H HN 0.308 nan 8.280 nan 0.000 0.516 168 I N -0.033 120.673 120.570 0.226 0.000 2.252 168 I HA -0.273 3.901 4.170 0.006 0.000 0.245 168 I C 2.309 178.622 176.117 0.325 0.000 1.102 168 I CA 0.985 62.416 61.300 0.219 0.000 1.385 168 I CB -0.377 37.779 38.000 0.259 0.000 1.064 168 I HN 0.209 nan 8.210 nan 0.000 0.414 169 F N 1.534 121.560 119.950 0.127 0.000 2.146 169 F HA -0.117 4.414 4.527 0.007 0.000 0.298 169 F C 1.305 177.048 175.800 -0.095 0.000 1.096 169 F CA 1.157 59.012 58.000 -0.241 0.000 1.275 169 F CB 0.320 38.998 39.000 -0.537 0.000 1.008 169 F HN -0.071 nan 8.300 nan 0.000 0.480 170 E N -0.372 119.935 120.200 0.178 0.000 2.731 170 E HA 0.284 4.637 4.350 0.006 0.000 0.248 170 E C -2.158 174.536 176.600 0.156 0.000 1.084 170 E CA -2.817 53.659 56.400 0.127 0.000 0.776 170 E CB 0.960 30.807 29.700 0.244 0.000 1.404 170 E HN -0.047 nan 8.360 nan 0.000 0.395 171 P HA -0.188 nan 4.420 nan 0.000 0.217 171 P C 0.266 177.660 177.300 0.155 0.000 1.151 171 P CA 1.510 64.609 63.100 -0.001 0.000 0.849 171 P CB 0.300 31.979 31.700 -0.034 0.000 0.787 172 K N -0.967 119.513 120.400 0.134 0.000 2.444 172 K HA 0.040 4.363 4.320 0.006 0.000 0.193 172 K C 1.749 178.456 176.600 0.180 0.000 1.024 172 K CA 0.537 56.910 56.287 0.143 0.000 1.077 172 K CB -0.652 31.898 32.500 0.083 0.000 0.833 172 K HN 0.335 nan 8.250 nan 0.000 0.517 173 C N -0.457 118.988 119.300 0.242 0.000 2.449 173 C HA 0.077 4.541 4.460 0.006 0.000 0.283 173 C C 1.606 176.766 174.990 0.285 0.000 1.453 173 C CA -0.016 59.154 59.018 0.254 0.000 1.779 173 C CB -0.808 27.097 27.740 0.275 0.000 1.779 173 C HN 0.284 nan 8.230 nan 0.000 0.546 174 L N 0.528 121.905 121.223 0.257 0.000 2.693 174 L HA 0.297 4.640 4.340 0.006 0.000 0.235 174 L C 1.716 178.687 176.870 0.169 0.000 1.127 174 L CA 0.893 55.875 54.840 0.237 0.000 0.914 174 L CB -0.452 41.627 42.059 0.034 0.000 1.193 174 L HN 0.140 nan 8.230 nan 0.000 0.502 175 D N 0.397 120.857 120.400 0.100 0.000 2.123 175 D HA -0.143 4.501 4.640 0.006 0.000 0.196 175 D C 1.979 178.214 176.300 -0.109 0.000 0.992 175 D CA 1.504 55.512 54.000 0.014 0.000 0.833 175 D CB 0.234 41.053 40.800 0.032 0.000 0.954 175 D HN 0.356 nan 8.370 nan 0.000 0.455 176 A N -0.360 122.288 122.820 -0.286 0.000 2.238 176 A HA 0.038 4.362 4.320 0.006 0.000 0.208 176 A C 0.192 177.226 177.584 -0.916 0.000 1.177 176 A CA 0.031 51.702 52.037 -0.610 0.000 0.804 176 A CB -0.313 18.277 19.000 -0.683 0.000 0.823 176 A HN 0.071 nan 8.150 nan 0.000 0.482 177 F N -0.901 119.059 119.950 0.016 0.000 2.366 177 F HA 0.369 4.900 4.527 0.007 0.000 0.357 177 F C -1.879 173.926 175.800 0.009 0.000 1.107 177 F CA -2.522 55.486 58.000 0.014 0.000 1.208 177 F CB 0.791 39.804 39.000 0.023 0.000 1.464 177 F HN -0.040 nan 8.300 nan 0.000 0.501 178 P HA -0.286 nan 4.420 nan 0.000 0.214 178 P C 1.719 179.065 177.300 0.077 0.000 1.172 178 P CA 2.015 65.152 63.100 0.061 0.000 0.925 178 P CB 0.188 31.905 31.700 0.028 0.000 0.793 179 N N -0.204 118.545 118.700 0.081 0.000 2.272 179 N HA -0.170 4.573 4.740 0.006 0.000 0.185 179 N C 1.531 177.094 175.510 0.088 0.000 1.014 179 N CA 1.692 54.770 53.050 0.048 0.000 0.870 179 N CB -1.378 37.113 38.487 0.008 0.000 0.975 179 N HN 0.239 nan 8.380 nan 0.000 0.433 180 L N -0.263 121.042 121.223 0.136 0.000 2.131 180 L HA 0.060 4.404 4.340 0.006 0.000 0.206 180 L C 2.538 179.509 176.870 0.169 0.000 1.087 180 L CA 0.883 55.824 54.840 0.168 0.000 0.767 180 L CB -0.294 41.845 42.059 0.133 0.000 0.917 180 L HN 0.112 nan 8.230 nan 0.000 0.441 181 K N -0.036 120.429 120.400 0.108 0.000 2.155 181 K HA -0.130 4.193 4.320 0.006 0.000 0.203 181 K C 1.559 178.201 176.600 0.070 0.000 1.052 181 K CA 1.117 57.440 56.287 0.060 0.000 0.948 181 K CB 0.007 32.520 32.500 0.022 0.000 0.728 181 K HN 0.194 nan 8.250 nan 0.000 0.448 182 D N 0.356 120.796 120.400 0.067 0.000 2.117 182 D HA -0.147 4.497 4.640 0.006 0.000 0.198 182 D C 1.496 177.809 176.300 0.023 0.000 0.982 182 D CA 0.757 54.773 54.000 0.026 0.000 0.828 182 D CB -0.150 40.648 40.800 -0.003 0.000 0.967 182 D HN 0.100 nan 8.370 nan 0.000 0.464 183 F N 1.194 121.119 119.950 -0.042 0.000 2.134 183 F HA -0.081 4.450 4.527 0.006 0.000 0.299 183 F C 1.845 177.709 175.800 0.107 0.000 1.097 183 F CA 1.075 59.053 58.000 -0.038 0.000 1.264 183 F CB -0.295 38.706 39.000 0.002 0.000 1.001 183 F HN -0.109 nan 8.300 nan 0.000 0.479 184 L N 0.170 121.414 121.223 0.035 0.000 2.187 184 L HA -0.183 4.160 4.340 0.006 0.000 0.213 184 L C 2.725 179.612 176.870 0.028 0.000 1.100 184 L CA 1.098 55.965 54.840 0.045 0.000 0.765 184 L CB -1.186 40.985 42.059 0.187 0.000 0.904 184 L HN 0.321 nan 8.230 nan 0.000 0.437 185 A N -0.228 122.585 122.820 -0.013 0.000 1.935 185 A HA -0.130 4.194 4.320 0.006 0.000 0.214 185 A C 2.439 179.989 177.584 -0.055 0.000 1.178 185 A CA 0.812 52.844 52.037 -0.007 0.000 0.640 185 A CB -0.372 18.628 19.000 -0.001 0.000 0.825 185 A HN 0.272 nan 8.150 nan 0.000 0.447 186 R N -1.420 119.004 120.500 -0.126 0.000 2.080 186 R HA -0.177 4.166 4.340 0.006 0.000 0.236 186 R C 1.958 178.235 176.300 -0.038 0.000 1.137 186 R CA 2.067 58.076 56.100 -0.151 0.000 0.943 186 R CB -0.467 29.604 30.300 -0.383 0.000 0.846 186 R HN 0.496 nan 8.270 nan 0.000 0.431 187 F N 1.593 121.381 119.950 -0.270 0.000 2.113 187 F HA -0.110 4.420 4.527 0.006 0.000 0.297 187 F C 1.930 177.543 175.800 -0.312 0.000 1.103 187 F CA 1.708 59.532 58.000 -0.294 0.000 1.248 187 F CB -0.059 38.536 39.000 -0.675 0.000 0.999 187 F HN 0.076 nan 8.300 nan 0.000 0.475 188 E N -0.319 119.828 120.200 -0.088 0.000 2.265 188 E HA -0.126 4.228 4.350 0.006 0.000 0.196 188 E C 2.316 178.847 176.600 -0.115 0.000 0.996 188 E CA 0.711 57.054 56.400 -0.095 0.000 0.832 188 E CB -0.506 29.220 29.700 0.043 0.000 0.756 188 E HN 0.588 nan 8.360 nan 0.000 0.491 189 G N 0.961 109.703 108.800 -0.096 0.000 2.534 189 G HA2 -0.071 3.893 3.960 0.006 0.000 0.217 189 G HA3 -0.071 3.893 3.960 0.006 0.000 0.217 189 G C 0.661 175.522 174.900 -0.065 0.000 1.128 189 G CA -0.088 44.975 45.100 -0.061 0.000 0.784 189 G HN 0.030 nan 8.290 nan 0.000 0.542 190 L N 0.792 121.941 121.223 -0.124 0.000 2.453 190 L HA 0.177 4.521 4.340 0.006 0.000 0.272 190 L C 1.492 178.324 176.870 -0.064 0.000 1.182 190 L CA -1.081 53.708 54.840 -0.085 0.000 0.858 190 L CB 0.736 42.690 42.059 -0.174 0.000 1.120 190 L HN -0.064 nan 8.230 nan 0.000 0.474 191 K N 2.509 122.894 120.400 -0.026 0.000 2.032 191 K HA -0.236 4.087 4.320 0.006 0.000 0.218 191 K C 1.611 178.198 176.600 -0.022 0.000 1.054 191 K CA 1.794 58.063 56.287 -0.029 0.000 0.941 191 K CB -0.527 31.949 32.500 -0.041 0.000 0.720 191 K HN 0.354 nan 8.250 nan 0.000 0.449 192 K N -0.127 120.261 120.400 -0.020 0.000 2.211 192 K HA 0.031 4.355 4.320 0.006 0.000 0.203 192 K C 1.974 178.610 176.600 0.059 0.000 1.050 192 K CA 0.719 57.009 56.287 0.005 0.000 0.945 192 K CB -0.101 32.375 32.500 -0.040 0.000 0.732 192 K HN 0.027 nan 8.250 nan 0.000 0.451 193 I N -0.349 120.230 120.570 0.014 0.000 2.333 193 I HA -0.138 4.035 4.170 0.006 0.000 0.246 193 I C 2.207 178.327 176.117 0.006 0.000 1.106 193 I CA 1.025 62.329 61.300 0.007 0.000 1.411 193 I CB -0.684 37.170 38.000 -0.245 0.000 1.082 193 I HN 0.034 nan 8.210 nan 0.000 0.420 194 S N 0.567 116.243 115.700 -0.041 0.000 2.370 194 S HA -0.219 4.254 4.470 0.006 0.000 0.226 194 S C 2.316 176.896 174.600 -0.034 0.000 1.033 194 S CA 1.536 59.707 58.200 -0.049 0.000 1.011 194 S CB -0.371 62.804 63.200 -0.042 0.000 0.852 194 S HN 0.449 nan 8.310 nan 0.000 0.457 195 A N -0.030 122.796 122.820 0.010 0.000 1.933 195 A HA -0.059 4.264 4.320 0.006 0.000 0.218 195 A C 2.057 179.692 177.584 0.085 0.000 1.175 195 A CA 1.709 53.767 52.037 0.035 0.000 0.628 195 A CB -1.056 17.968 19.000 0.040 0.000 0.814 195 A HN 0.773 nan 8.150 nan 0.000 0.444 196 Y N 0.198 120.492 120.300 -0.010 0.000 2.263 196 Y HA -0.050 4.504 4.550 0.006 0.000 0.292 196 Y C 2.154 178.051 175.900 -0.005 0.000 1.130 196 Y CA 1.556 59.681 58.100 0.042 0.000 1.179 196 Y CB -0.414 38.102 38.460 0.095 0.000 0.998 196 Y HN 0.269 nan 8.280 nan 0.000 0.532 197 M N -0.213 119.136 119.600 -0.418 0.000 2.358 197 M HA -0.187 4.297 4.480 0.006 0.000 0.264 197 M C 1.397 177.333 176.300 -0.606 0.000 1.064 197 M CA 1.704 56.447 55.300 -0.928 0.000 1.093 197 M CB -0.199 32.018 32.600 -0.638 0.000 1.401 197 M HN 0.129 nan 8.290 nan 0.000 0.440 198 K N -0.117 120.117 120.400 -0.278 0.000 2.358 198 K HA 0.081 4.404 4.320 0.006 0.000 0.197 198 K C 0.827 177.390 176.600 -0.061 0.000 1.025 198 K CA -0.107 56.100 56.287 -0.132 0.000 1.104 198 K CB 0.409 32.862 32.500 -0.078 0.000 0.855 198 K HN 0.264 nan 8.250 nan 0.000 0.531 199 S N -0.103 115.563 115.700 -0.057 0.000 2.655 199 S HA 0.043 4.516 4.470 0.006 0.000 0.265 199 S C 1.300 175.925 174.600 0.042 0.000 1.240 199 S CA -0.311 57.906 58.200 0.028 0.000 0.986 199 S CB 1.466 64.740 63.200 0.122 0.000 0.985 199 S HN 0.165 nan 8.310 nan 0.000 0.562 200 S N 0.386 116.123 115.700 0.062 0.000 2.481 200 S HA -0.028 4.446 4.470 0.006 0.000 0.231 200 S C 1.441 176.097 174.600 0.093 0.000 0.996 200 S CA 0.105 58.343 58.200 0.064 0.000 0.942 200 S CB -0.498 62.733 63.200 0.052 0.000 0.768 200 S HN 0.769 nan 8.310 nan 0.000 0.520 201 R N -0.590 119.993 120.500 0.138 0.000 2.275 201 R HA 0.190 4.533 4.340 0.006 0.000 0.199 201 R C -0.087 176.309 176.300 0.160 0.000 0.989 201 R CA 0.038 56.263 56.100 0.208 0.000 1.016 201 R CB -0.275 30.262 30.300 0.394 0.000 0.918 201 R HN 0.401 nan 8.270 nan 0.000 0.473 202 Y N 1.666 121.875 120.300 -0.151 0.000 2.511 202 Y HA 0.103 4.656 4.550 0.006 0.000 0.332 202 Y C -0.044 175.838 175.900 -0.029 0.000 1.177 202 Y CA -0.145 57.819 58.100 -0.226 0.000 1.422 202 Y CB 0.444 38.746 38.460 -0.263 0.000 1.271 202 Y HN -0.035 nan 8.280 nan 0.000 0.550 203 L N 5.585 126.476 121.223 -0.555 0.000 2.573 203 L HA 0.206 4.550 4.340 0.006 0.000 0.260 203 L C 0.006 176.553 176.870 -0.538 0.000 0.997 203 L CA 0.129 54.758 54.840 -0.351 0.000 0.890 203 L CB 1.188 43.185 42.059 -0.102 0.000 1.179 203 L HN 0.697 nan 8.230 nan 0.000 0.439 204 S N 0.388 115.765 115.700 -0.538 0.000 2.441 204 S HA 0.098 4.572 4.470 0.006 0.000 0.224 204 S C 0.632 175.049 174.600 -0.305 0.000 1.043 204 S CA 0.956 58.895 58.200 -0.437 0.000 0.948 204 S CB 0.358 63.470 63.200 -0.147 0.000 0.810 204 S HN 0.795 nan 8.310 nan 0.000 0.504 205 T N 0.635 115.056 114.554 -0.222 0.000 2.896 205 T HA 0.590 4.944 4.350 0.006 0.000 0.297 205 T C -3.288 171.312 174.700 -0.166 0.000 1.108 205 T CA -2.026 59.943 62.100 -0.219 0.000 1.004 205 T CB 1.770 70.510 68.868 -0.213 0.000 1.159 205 T HN -0.144 nan 8.240 nan 0.000 0.499 206 P HA 0.380 nan 4.420 nan 0.000 0.272 206 P C 0.616 177.747 177.300 -0.282 0.000 1.230 206 P CA -0.597 62.359 63.100 -0.239 0.000 0.788 206 P CB 1.044 32.634 31.700 -0.184 0.000 0.949 207 I N -0.717 119.586 120.570 -0.445 0.000 2.480 207 I HA -0.042 4.132 4.170 0.006 0.000 0.251 207 I C 0.755 176.498 176.117 -0.624 0.000 1.124 207 I CA 1.097 62.014 61.300 -0.639 0.000 1.444 207 I CB -0.191 37.248 38.000 -0.936 0.000 1.098 207 I HN 0.163 nan 8.210 nan 0.000 0.428 208 F N -0.419 119.454 119.950 -0.128 0.000 2.631 208 F HA 0.413 4.944 4.527 0.005 0.000 0.350 208 F C 0.768 176.508 175.800 -0.101 0.000 1.080 208 F CA -1.048 56.918 58.000 -0.057 0.000 1.026 208 F CB 0.502 39.470 39.000 -0.055 0.000 1.347 208 F HN -0.341 nan 8.300 nan 0.000 0.501 209 S N 0.607 116.406 115.700 0.164 0.000 2.617 209 S HA 0.149 4.623 4.470 0.006 0.000 0.269 209 S C 0.895 175.453 174.600 -0.070 0.000 1.292 209 S CA -0.831 57.345 58.200 -0.039 0.000 1.010 209 S CB 0.785 63.888 63.200 -0.161 0.000 0.944 209 S HN 0.414 nan 8.310 nan 0.000 0.536 210 K N 0.944 121.305 120.400 -0.065 0.000 2.589 210 K HA -0.126 4.198 4.320 0.006 0.000 0.195 210 K C 1.120 177.681 176.600 -0.066 0.000 1.040 210 K CA 0.704 56.987 56.287 -0.007 0.000 0.950 210 K CB -0.821 31.772 32.500 0.156 0.000 0.781 210 K HN 0.586 nan 8.250 nan 0.000 0.486 211 L N -2.907 118.156 121.223 -0.266 0.000 2.769 211 L HA 0.428 4.771 4.340 0.006 0.000 0.240 211 L C 0.447 177.054 176.870 -0.437 0.000 1.163 211 L CA -0.401 54.163 54.840 -0.460 0.000 0.962 211 L CB 0.502 42.086 42.059 -0.792 0.000 1.258 211 L HN -0.125 nan 8.230 nan 0.000 0.513 212 A N -0.318 122.143 122.820 -0.599 0.000 2.269 212 A HA 0.624 4.947 4.320 0.006 0.000 0.327 212 A C 0.759 177.991 177.584 -0.588 0.000 1.112 212 A CA -0.476 50.919 52.037 -1.069 0.000 0.865 212 A CB 0.817 19.018 19.000 -1.333 0.000 1.227 212 A HN 0.264 nan 8.150 nan 0.000 0.498 213 Q N -1.085 118.338 119.800 -0.629 0.000 2.302 213 Q HA 0.022 4.366 4.340 0.006 0.000 0.202 213 Q C -0.585 175.033 176.000 -0.637 0.000 0.936 213 Q CA 0.733 56.179 55.803 -0.594 0.000 0.886 213 Q CB 0.219 28.524 28.738 -0.723 0.000 0.986 213 Q HN 0.690 nan 8.270 nan 0.000 0.487 214 W N 0.156 121.022 121.300 -0.724 0.000 2.839 214 W HA 0.381 5.044 4.660 0.006 0.000 0.334 214 W C -0.002 176.459 176.519 -0.096 0.000 1.064 214 W CA -0.476 56.619 57.345 -0.416 0.000 1.236 214 W CB 1.335 30.586 29.460 -0.349 0.000 1.405 214 W HN -0.036 nan 8.180 nan 0.000 0.478 215 S N 3.991 119.155 115.700 -0.893 0.000 3.783 215 S HA -0.287 4.187 4.470 0.006 0.000 0.360 215 S C 0.714 175.058 174.600 -0.426 0.000 1.006 215 S CA 1.374 59.028 58.200 -0.910 0.000 1.115 215 S CB -1.663 60.597 63.200 -1.567 0.000 0.893 215 S HN 0.845 nan 8.310 nan 0.000 0.475 216 N N 0.237 118.762 118.700 -0.292 0.000 2.322 216 N HA 0.121 4.864 4.740 0.006 0.000 0.194 216 N C 0.049 175.474 175.510 -0.141 0.000 1.126 216 N CA 0.314 53.259 53.050 -0.175 0.000 0.845 216 N CB 0.099 38.478 38.487 -0.180 0.000 0.976 216 N HN 0.826 nan 8.380 nan 0.000 0.475 217 K N 0.000 120.293 120.400 -0.179 0.000 2.780 217 K HA 0.000 4.324 4.320 0.006 0.000 0.191 217 K CA 0.000 56.204 56.287 -0.139 0.000 0.838 217 K CB 0.000 32.441 32.500 -0.099 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543