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 3mh1_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDGGLXXX XXXXXXXXVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.342 176.300 0.070 0.000 0.893 5 R CA 0.000 56.165 56.100 0.109 0.000 0.921 5 R CB 0.000 30.389 30.300 0.149 0.000 0.687 6 P HA 0.157 nan 4.420 nan 0.000 0.272 6 P C -0.520 176.725 177.300 -0.090 0.000 1.240 6 P CA -0.180 62.842 63.100 -0.130 0.000 0.791 6 P CB 0.555 32.049 31.700 -0.344 0.000 0.978 7 T N 1.423 115.915 114.554 -0.103 0.000 2.780 7 T HA 0.339 4.686 4.350 -0.005 0.000 0.294 7 T C -0.085 174.594 174.700 -0.036 0.000 0.949 7 T CA 0.187 62.293 62.100 0.010 0.000 1.074 7 T CB -0.239 68.638 68.868 0.015 0.000 0.910 7 T HN 0.144 nan 8.240 nan 0.000 0.501 8 F N 2.829 122.815 119.950 0.059 0.000 2.432 8 F HA 0.580 5.104 4.527 -0.005 0.000 0.329 8 F C 0.122 176.022 175.800 0.167 0.000 1.076 8 F CA -0.951 57.090 58.000 0.068 0.000 1.018 8 F CB 1.177 40.188 39.000 0.018 0.000 1.201 8 F HN 0.599 nan 8.300 nan 0.000 0.489 9 Y N -0.536 119.894 120.300 0.217 0.000 2.602 9 Y HA 0.853 5.400 4.550 -0.005 0.000 0.342 9 Y C -1.088 174.922 175.900 0.183 0.000 1.029 9 Y CA -1.637 56.556 58.100 0.156 0.000 1.080 9 Y CB 1.355 39.870 38.460 0.092 0.000 1.284 9 Y HN 0.469 nan 8.280 nan 0.000 0.485 10 R N 1.594 122.209 120.500 0.193 0.000 2.711 10 R HA 0.541 4.878 4.340 -0.005 0.000 0.284 10 R C -1.490 174.897 176.300 0.146 0.000 0.968 10 R CA -1.089 55.078 56.100 0.110 0.000 0.924 10 R CB 2.217 32.592 30.300 0.125 0.000 1.162 10 R HN 0.839 nan 8.270 nan 0.000 0.465 11 Q N 1.110 120.992 119.800 0.137 0.000 2.327 11 Q HA 0.112 4.449 4.340 -0.005 0.000 0.265 11 Q C -1.531 174.570 176.000 0.167 0.000 0.993 11 Q CA -0.492 55.400 55.803 0.148 0.000 0.885 11 Q CB 2.315 31.128 28.738 0.125 0.000 1.379 11 Q HN 0.448 nan 8.270 nan 0.000 0.408 12 E N 3.415 123.693 120.200 0.130 0.000 2.130 12 E HA 0.257 4.604 4.350 -0.005 0.000 0.284 12 E C -1.161 175.498 176.600 0.099 0.000 1.018 12 E CA -0.379 56.102 56.400 0.134 0.000 0.817 12 E CB 0.841 30.600 29.700 0.097 0.000 1.078 12 E HN 0.354 nan 8.360 nan 0.000 0.396 13 L N 4.636 125.937 121.223 0.130 0.000 2.319 13 L HA 0.214 4.551 4.340 -0.005 0.000 0.281 13 L C 0.960 177.883 176.870 0.089 0.000 1.005 13 L CA -0.159 54.695 54.840 0.023 0.000 0.828 13 L CB 0.420 42.347 42.059 -0.220 0.000 1.227 13 L HN 0.689 nan 8.230 nan 0.000 0.415 14 N N 2.262 120.990 118.700 0.047 0.000 2.757 14 N HA -0.429 4.308 4.740 -0.005 0.000 0.164 14 N C 1.003 176.556 175.510 0.071 0.000 0.240 14 N CA 3.078 56.159 53.050 0.052 0.000 1.823 14 N CB -0.382 38.134 38.487 0.048 0.000 1.236 14 N HN 0.721 nan 8.380 nan 0.000 0.414 15 K N -0.690 119.768 120.400 0.097 0.000 2.078 15 K HA 0.168 4.485 4.320 -0.005 0.000 0.203 15 K C 0.780 177.435 176.600 0.091 0.000 1.043 15 K CA 1.473 57.808 56.287 0.080 0.000 0.960 15 K CB 0.045 32.587 32.500 0.072 0.000 0.761 15 K HN 0.548 nan 8.250 nan 0.000 0.448 16 T N -0.913 113.731 114.554 0.152 0.000 2.907 16 T HA 0.502 4.849 4.350 -0.005 0.000 0.290 16 T C -0.228 174.604 174.700 0.221 0.000 1.066 16 T CA -1.082 61.094 62.100 0.127 0.000 1.012 16 T CB 1.309 70.197 68.868 0.033 0.000 1.184 16 T HN -0.119 nan 8.240 nan 0.000 0.522 17 I N 1.283 121.942 120.570 0.148 0.000 2.452 17 I HA 0.198 4.365 4.170 -0.005 0.000 0.287 17 I C -0.707 175.554 176.117 0.240 0.000 1.079 17 I CA -0.751 60.663 61.300 0.189 0.000 1.387 17 I CB -0.312 37.756 38.000 0.113 0.000 1.404 17 I HN 0.680 nan 8.210 nan 0.000 0.522 18 W N 5.569 126.926 121.300 0.094 0.000 2.390 18 W HA 0.396 5.053 4.660 -0.005 0.000 0.312 18 W C 0.363 176.911 176.519 0.049 0.000 1.123 18 W CA -0.446 56.990 57.345 0.152 0.000 1.202 18 W CB 0.793 30.317 29.460 0.106 0.000 1.251 18 W HN 0.388 nan 8.180 nan 0.000 0.511 19 E N 3.102 123.447 120.200 0.242 0.000 2.207 19 E HA 0.379 4.726 4.350 -0.005 0.000 0.250 19 E C -0.903 175.775 176.600 0.131 0.000 0.890 19 E CA -0.585 55.886 56.400 0.118 0.000 0.749 19 E CB 1.428 31.178 29.700 0.084 0.000 1.193 19 E HN 0.327 nan 8.360 nan 0.000 0.423 20 V N 0.434 120.364 119.914 0.026 0.000 2.914 20 V HA 0.646 4.763 4.120 -0.005 0.000 0.314 20 V C -2.801 173.043 176.094 -0.417 0.000 1.084 20 V CA -3.124 59.075 62.300 -0.168 0.000 0.963 20 V CB 1.795 33.535 31.823 -0.139 0.000 1.025 20 V HN 0.315 nan 8.190 nan 0.000 0.432 21 P HA 0.071 nan 4.420 nan 0.000 0.266 21 P C 0.771 177.970 177.300 -0.168 0.000 1.193 21 P CA 0.390 63.002 63.100 -0.814 0.000 0.770 21 P CB 0.342 31.571 31.700 -0.786 0.000 0.836 22 E N 4.041 124.190 120.200 -0.085 0.000 2.265 22 E HA -0.264 4.083 4.350 -0.005 0.000 0.196 22 E C 1.547 178.100 176.600 -0.079 0.000 0.996 22 E CA 0.728 57.143 56.400 0.026 0.000 0.832 22 E CB -0.538 29.126 29.700 -0.060 0.000 0.756 22 E HN 0.446 nan 8.360 nan 0.000 0.491 23 R N 0.783 121.133 120.500 -0.250 0.000 2.200 23 R HA -0.137 4.200 4.340 -0.005 0.000 0.234 23 R C -0.081 175.967 176.300 -0.420 0.000 1.127 23 R CA 0.874 56.738 56.100 -0.393 0.000 0.989 23 R CB -0.511 29.442 30.300 -0.578 0.000 0.869 23 R HN 0.207 nan 8.270 nan 0.000 0.459 24 Y N 1.574 121.889 120.300 0.025 0.000 2.335 24 Y HA 0.369 4.916 4.550 -0.005 0.000 0.339 24 Y C 0.193 176.217 175.900 0.206 0.000 0.987 24 Y CA -1.004 57.150 58.100 0.091 0.000 1.140 24 Y CB 1.374 39.877 38.460 0.071 0.000 1.173 24 Y HN -0.018 nan 8.280 nan 0.000 0.486 25 Q N 1.459 121.454 119.800 0.324 0.000 2.496 25 Q HA 0.324 4.661 4.340 -0.005 0.000 0.286 25 Q C -0.378 175.755 176.000 0.223 0.000 1.103 25 Q CA -1.042 54.914 55.803 0.256 0.000 0.813 25 Q CB 1.609 30.452 28.738 0.174 0.000 1.444 25 Q HN 0.734 nan 8.270 nan 0.000 0.443 26 N N 0.455 119.236 118.700 0.136 0.000 2.705 26 N HA -0.209 4.528 4.740 -0.005 0.000 0.255 26 N C -0.715 174.838 175.510 0.072 0.000 1.008 26 N CA 0.515 53.611 53.050 0.076 0.000 0.742 26 N CB -1.449 37.060 38.487 0.036 0.000 0.906 26 N HN 0.451 nan 8.380 nan 0.000 0.541 27 L N 0.162 121.422 121.223 0.062 0.000 2.453 27 L HA 0.143 4.480 4.340 -0.005 0.000 0.272 27 L C 0.991 177.797 176.870 -0.108 0.000 1.182 27 L CA 0.493 55.304 54.840 -0.048 0.000 0.858 27 L CB 0.834 42.797 42.059 -0.161 0.000 1.120 27 L HN 0.225 nan 8.230 nan 0.000 0.474 28 S N 4.549 120.175 115.700 -0.125 0.000 2.775 28 S HA 0.492 4.959 4.470 -0.005 0.000 0.277 28 S C -2.592 171.933 174.600 -0.124 0.000 1.156 28 S CA -1.408 56.730 58.200 -0.104 0.000 1.081 28 S CB 1.250 64.427 63.200 -0.040 0.000 1.054 28 S HN 0.213 nan 8.310 nan 0.000 0.482 29 P HA 0.093 nan 4.420 nan 0.000 0.265 29 P C 0.459 177.728 177.300 -0.052 0.000 1.193 29 P CA -0.242 62.783 63.100 -0.124 0.000 0.765 29 P CB 0.603 32.243 31.700 -0.100 0.000 0.823 30 V N -0.076 119.823 119.914 -0.024 0.000 3.253 30 V HA 0.641 4.758 4.120 -0.005 0.000 0.320 30 V C 0.658 176.758 176.094 0.009 0.000 1.442 30 V CA 0.227 62.526 62.300 -0.002 0.000 1.097 30 V CB -0.435 31.392 31.823 0.007 0.000 1.008 30 V HN 0.871 nan 8.190 nan 0.000 0.463 31 G N -0.255 108.553 108.800 0.014 0.000 2.384 31 G HA2 0.425 4.382 3.960 -0.005 0.000 0.668 31 G HA3 0.425 4.382 3.960 -0.005 0.000 0.668 31 G C -0.343 174.569 174.900 0.020 0.000 1.280 31 G CA -0.198 44.911 45.100 0.015 0.000 0.992 31 G HN 1.214 nan 8.290 nan 0.000 0.512 32 S N -0.568 115.131 115.700 -0.001 0.000 2.438 32 S HA 0.899 5.366 4.470 -0.005 0.000 0.293 32 S C 0.426 175.011 174.600 -0.026 0.000 1.141 32 S CA 0.665 58.847 58.200 -0.030 0.000 1.080 32 S CB 1.181 64.346 63.200 -0.058 0.000 0.978 32 S HN 2.298 nan 8.310 nan 0.000 0.479 33 G N 0.377 109.159 108.800 -0.029 0.000 2.719 33 G HA2 0.766 4.723 3.960 -0.005 0.000 0.298 33 G HA3 0.766 4.723 3.960 -0.005 0.000 0.298 33 G C 0.058 174.948 174.900 -0.016 0.000 1.411 33 G CA 0.334 45.426 45.100 -0.013 0.000 0.991 33 G HN 2.053 nan 8.290 nan 0.000 0.509 34 A N 0.787 123.612 122.820 0.007 0.000 2.203 34 A HA -0.157 4.160 4.320 -0.005 0.000 0.279 34 A C 0.575 178.183 177.584 0.041 0.000 1.396 34 A CA 1.000 53.051 52.037 0.023 0.000 0.747 34 A CB -2.154 nan 19.000 nan 0.000 1.151 34 A HN 2.210 nan 8.150 nan 0.000 0.345 35 Y N -2.740 117.507 120.300 -0.088 0.000 2.993 35 Y HA -0.009 4.538 4.550 -0.005 0.000 0.202 35 Y C 1.216 177.036 175.900 -0.133 0.000 1.361 35 Y CA 2.171 60.202 58.100 -0.116 0.000 0.842 35 Y CB -0.588 37.773 38.460 -0.164 0.000 1.322 35 Y HN 2.336 nan 8.280 nan 0.000 0.368 36 G N 1.058 109.690 108.800 -0.280 0.000 2.337 36 G HA2 0.324 4.281 3.960 -0.005 0.000 0.310 36 G HA3 0.324 4.281 3.960 -0.005 0.000 0.310 36 G C -1.030 173.786 174.900 -0.139 0.000 1.534 36 G CA -0.603 44.352 45.100 -0.242 0.000 0.982 36 G HN 0.406 nan 8.290 nan 0.000 0.672 37 S N -1.502 114.153 115.700 -0.075 0.000 2.632 37 S HA 0.752 5.219 4.470 -0.005 0.000 0.267 37 S C 0.126 174.878 174.600 0.252 0.000 1.276 37 S CA -0.492 57.768 58.200 0.100 0.000 0.998 37 S CB 1.604 64.931 63.200 0.212 0.000 0.953 37 S HN 1.076 nan 8.310 nan 0.000 0.547 38 V N 1.266 121.335 119.914 0.258 0.000 2.577 38 V HA 0.378 4.495 4.120 -0.005 0.000 0.303 38 V C -0.573 175.592 176.094 0.118 0.000 1.042 38 V CA -0.745 61.701 62.300 0.243 0.000 0.872 38 V CB 1.385 33.271 31.823 0.106 0.000 0.998 38 V HN 0.996 nan 8.190 nan 0.000 0.423 39 C N 3.588 122.898 119.300 0.018 0.000 2.376 39 C HA 0.848 5.305 4.460 -0.005 0.000 0.335 39 C C 0.901 175.861 174.990 -0.050 0.000 1.229 39 C CA -0.739 58.164 59.018 -0.192 0.000 1.867 39 C CB 1.157 28.550 27.740 -0.579 0.000 2.319 39 C HN 1.009 nan 8.230 nan 0.000 0.515 40 A N 2.134 124.934 122.820 -0.032 0.000 2.388 40 A HA 0.747 5.064 4.320 -0.005 0.000 0.257 40 A C 0.059 177.664 177.584 0.035 0.000 1.095 40 A CA 0.075 52.124 52.037 0.021 0.000 0.791 40 A CB 0.254 19.274 19.000 0.034 0.000 1.029 40 A HN 1.444 nan 8.150 nan 0.000 0.489 41 A N 1.139 124.016 122.820 0.095 0.000 2.556 41 A HA 0.671 4.988 4.320 -0.005 0.000 0.294 41 A C -1.130 176.594 177.584 0.232 0.000 1.091 41 A CA -0.500 51.636 52.037 0.165 0.000 0.704 41 A CB 0.858 19.973 19.000 0.191 0.000 1.300 41 A HN 1.289 nan 8.150 nan 0.000 0.406 42 F N 1.723 121.740 119.950 0.112 0.000 2.404 42 F HA 0.415 4.939 4.527 -0.005 0.000 0.358 42 F C 0.041 175.907 175.800 0.110 0.000 1.120 42 F CA -0.432 57.622 58.000 0.090 0.000 1.144 42 F CB 0.906 39.935 39.000 0.048 0.000 1.133 42 F HN 0.537 nan 8.300 nan 0.000 0.495 43 D N 4.591 124.778 120.400 -0.356 0.000 2.402 43 D HA 0.028 4.665 4.640 -0.005 0.000 0.235 43 D C 1.344 177.361 176.300 -0.472 0.000 1.226 43 D CA 0.140 53.974 54.000 -0.276 0.000 0.918 43 D CB 0.943 41.667 40.800 -0.128 0.000 1.043 43 D HN 0.719 nan 8.370 nan 0.000 0.506 44 T N 0.942 115.344 114.554 -0.253 0.000 3.025 44 T HA -0.154 4.193 4.350 -0.005 0.000 0.270 44 T C 1.543 176.162 174.700 -0.134 0.000 1.126 44 T CA 0.575 62.622 62.100 -0.089 0.000 1.105 44 T CB 0.145 69.048 68.868 0.058 0.000 0.884 44 T HN 0.190 nan 8.240 nan 0.000 0.522 45 K N 1.685 121.965 120.400 -0.200 0.000 2.167 45 K HA -0.037 4.280 4.320 -0.005 0.000 0.203 45 K C 2.093 178.620 176.600 -0.120 0.000 1.052 45 K CA 1.720 57.916 56.287 -0.152 0.000 0.956 45 K CB -0.312 32.080 32.500 -0.179 0.000 0.735 45 K HN 0.639 nan 8.250 nan 0.000 0.451 46 T N -4.784 109.676 114.554 -0.157 0.000 2.975 46 T HA 0.226 4.573 4.350 -0.005 0.000 0.257 46 T C 1.141 175.757 174.700 -0.140 0.000 1.003 46 T CA 0.648 62.679 62.100 -0.114 0.000 0.932 46 T CB 0.550 69.368 68.868 -0.083 0.000 1.087 46 T HN 0.230 nan 8.240 nan 0.000 0.512 47 G N 1.577 110.213 108.800 -0.273 0.000 2.148 47 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.254 47 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.254 47 G C -0.166 174.515 174.900 -0.364 0.000 0.981 47 G CA 0.425 45.339 45.100 -0.310 0.000 0.670 47 G HN 0.674 nan 8.290 nan 0.000 0.528 48 L N -0.565 120.439 121.223 -0.366 0.000 2.334 48 L HA 0.705 5.042 4.340 -0.005 0.000 0.272 48 L C 0.972 177.710 176.870 -0.220 0.000 1.020 48 L CA -1.265 53.464 54.840 -0.186 0.000 0.812 48 L CB 1.265 43.303 42.059 -0.035 0.000 1.264 48 L HN 0.013 nan 8.230 nan 0.000 0.439 49 R N 0.952 121.432 120.500 -0.033 0.000 2.410 49 R HA 0.651 4.988 4.340 -0.005 0.000 0.288 49 R C -0.705 175.631 176.300 0.060 0.000 1.051 49 R CA -0.529 55.599 56.100 0.048 0.000 1.021 49 R CB 1.706 32.083 30.300 0.128 0.000 1.032 49 R HN 0.538 nan 8.270 nan 0.000 0.481 50 V N -1.730 118.227 119.914 0.073 0.000 3.167 50 V HA 0.878 4.995 4.120 -0.005 0.000 0.310 50 V C -0.841 175.288 176.094 0.059 0.000 1.207 50 V CA -1.279 61.058 62.300 0.061 0.000 1.059 50 V CB 1.975 33.828 31.823 0.051 0.000 1.079 50 V HN 0.811 nan 8.190 nan 0.000 0.446 51 A N 1.120 123.963 122.820 0.039 0.000 2.288 51 A HA 0.821 5.138 4.320 -0.005 0.000 0.320 51 A C -0.590 177.009 177.584 0.025 0.000 1.217 51 A CA -0.610 51.451 52.037 0.040 0.000 0.840 51 A CB 1.076 20.102 19.000 0.043 0.000 1.179 51 A HN 1.338 nan 8.150 nan 0.000 0.504 52 V N 3.223 123.181 119.914 0.073 0.000 2.357 52 V HA 0.394 4.511 4.120 -0.005 0.000 0.284 52 V C 0.153 176.410 176.094 0.272 0.000 1.018 52 V CA -0.552 61.826 62.300 0.130 0.000 0.841 52 V CB 1.254 33.210 31.823 0.220 0.000 0.991 52 V HN 0.904 nan 8.190 nan 0.000 0.437 53 K N 4.694 125.166 120.400 0.119 0.000 2.265 53 K HA 0.434 4.751 4.320 -0.005 0.000 0.267 53 K C -0.277 176.226 176.600 -0.163 0.000 0.994 53 K CA -0.679 55.648 56.287 0.067 0.000 0.860 53 K CB 1.151 33.640 32.500 -0.018 0.000 1.099 53 K HN 0.610 nan 8.250 nan 0.000 0.448 54 K N 6.528 126.675 120.400 -0.421 0.000 2.284 54 K HA 0.164 4.481 4.320 -0.005 0.000 0.287 54 K C -0.460 175.764 176.600 -0.626 0.000 1.081 54 K CA -0.449 55.269 56.287 -0.948 0.000 0.910 54 K CB 0.414 32.016 32.500 -1.496 0.000 1.088 54 K HN 0.657 nan 8.250 nan 0.000 0.478 55 L N 2.817 123.701 121.223 -0.565 0.000 2.453 55 L HA 0.008 4.345 4.340 -0.005 0.000 0.272 55 L C 0.757 177.411 176.870 -0.360 0.000 1.182 55 L CA -0.009 54.603 54.840 -0.380 0.000 0.858 55 L CB 1.061 42.914 42.059 -0.343 0.000 1.120 55 L HN 0.613 nan 8.230 nan 0.000 0.474 56 S N 4.287 119.845 115.700 -0.237 0.000 2.430 56 S HA 0.136 4.603 4.470 -0.005 0.000 0.282 56 S C 0.203 174.791 174.600 -0.019 0.000 1.186 56 S CA -0.507 57.593 58.200 -0.165 0.000 1.060 56 S CB -0.214 62.843 63.200 -0.239 0.000 0.966 56 S HN 0.615 nan 8.310 nan 0.000 0.501 57 R N 2.815 123.263 120.500 -0.088 0.000 2.965 57 R HA -0.149 4.188 4.340 -0.005 0.000 0.245 57 R C -2.324 173.948 176.300 -0.047 0.000 0.861 57 R CA 0.277 56.341 56.100 -0.060 0.000 0.614 57 R CB -1.777 28.508 30.300 -0.026 0.000 1.229 57 R HN 0.485 nan 8.270 nan 0.000 0.503 58 P HA -0.157 nan 4.420 nan 0.000 0.218 58 P C 0.403 177.272 177.300 -0.718 0.000 1.146 58 P CA 1.404 64.096 63.100 -0.680 0.000 0.813 58 P CB 0.100 31.044 31.700 -1.260 0.000 0.778 59 F N -1.586 118.354 119.950 -0.016 0.000 2.805 59 F HA 0.327 4.851 4.527 -0.005 0.000 0.317 59 F C 1.953 177.731 175.800 -0.037 0.000 1.146 59 F CA -0.747 57.244 58.000 -0.014 0.000 1.265 59 F CB -0.804 38.160 39.000 -0.060 0.000 0.992 59 F HN -0.130 nan 8.300 nan 0.000 0.511 60 Q N 1.319 121.121 119.800 0.005 0.000 2.181 60 Q HA -0.088 4.249 4.340 -0.005 0.000 0.205 60 Q C 0.283 176.230 176.000 -0.089 0.000 0.980 60 Q CA 1.453 57.175 55.803 -0.136 0.000 0.862 60 Q CB 0.338 28.795 28.738 -0.469 0.000 0.905 60 Q HN 0.475 nan 8.270 nan 0.000 0.429 61 S N -2.986 112.706 115.700 -0.013 0.000 2.636 61 S HA 0.230 4.697 4.470 -0.005 0.000 0.268 61 S C 0.503 175.168 174.600 0.109 0.000 1.159 61 S CA -0.758 57.457 58.200 0.025 0.000 0.815 61 S CB -0.111 63.067 63.200 -0.036 0.000 1.130 61 S HN 0.159 nan 8.310 nan 0.000 0.471 62 I N 0.890 121.531 120.570 0.118 0.000 2.145 62 I HA -0.213 3.954 4.170 -0.005 0.000 0.244 62 I C 1.879 178.021 176.117 0.042 0.000 1.075 62 I CA 1.502 62.899 61.300 0.162 0.000 1.332 62 I CB -0.260 37.846 38.000 0.176 0.000 1.033 62 I HN 0.600 nan 8.210 nan 0.000 0.410 63 I N -0.185 120.406 120.570 0.035 0.000 2.179 63 I HA -0.299 3.868 4.170 -0.005 0.000 0.242 63 I C 2.509 178.616 176.117 -0.016 0.000 1.088 63 I CA 1.876 63.172 61.300 -0.006 0.000 1.357 63 I CB -1.658 36.356 38.000 0.022 0.000 1.051 63 I HN 0.283 nan 8.210 nan 0.000 0.409 64 H N 0.645 119.646 119.070 -0.114 0.000 2.395 64 H HA 0.058 4.611 4.556 -0.005 0.000 0.299 64 H C 2.219 177.464 175.328 -0.138 0.000 1.070 64 H CA 1.570 57.533 56.048 -0.143 0.000 1.356 64 H CB -0.063 29.627 29.762 -0.121 0.000 1.401 64 H HN 0.299 nan 8.280 nan 0.000 0.524 65 A N 0.541 123.410 122.820 0.081 0.000 1.897 65 A HA -0.142 4.175 4.320 -0.005 0.000 0.215 65 A C 2.183 179.729 177.584 -0.062 0.000 1.181 65 A CA 1.605 53.752 52.037 0.184 0.000 0.620 65 A CB -0.359 18.892 19.000 0.419 0.000 0.821 65 A HN 0.381 nan 8.150 nan 0.000 0.443 66 K N 0.235 120.346 120.400 -0.482 0.000 2.148 66 K HA -0.189 4.128 4.320 -0.005 0.000 0.204 66 K C 2.210 178.595 176.600 -0.359 0.000 1.050 66 K CA 1.524 57.246 56.287 -0.942 0.000 0.942 66 K CB -0.154 31.627 32.500 -1.200 0.000 0.724 66 K HN 0.565 nan 8.250 nan 0.000 0.446 67 R N -0.332 120.029 120.500 -0.232 0.000 2.093 67 R HA 0.000 4.337 4.340 -0.005 0.000 0.224 67 R C 1.758 177.978 176.300 -0.134 0.000 1.101 67 R CA 1.652 57.654 56.100 -0.163 0.000 0.979 67 R CB -0.701 29.476 30.300 -0.206 0.000 0.877 67 R HN -0.042 nan 8.270 nan 0.000 0.441 68 T N 0.590 115.060 114.554 -0.139 0.000 2.624 68 T HA -0.272 4.075 4.350 -0.005 0.000 0.268 68 T C 1.403 176.106 174.700 0.005 0.000 1.041 68 T CA 1.964 64.000 62.100 -0.107 0.000 1.159 68 T CB -0.544 68.209 68.868 -0.192 0.000 0.863 68 T HN 0.421 nan 8.240 nan 0.000 0.434 69 Y N 1.920 122.178 120.300 -0.070 0.000 2.145 69 Y HA -0.142 4.405 4.550 -0.005 0.000 0.286 69 Y C 2.807 178.581 175.900 -0.210 0.000 1.145 69 Y CA 1.710 59.757 58.100 -0.090 0.000 1.148 69 Y CB -0.178 38.238 38.460 -0.073 0.000 0.981 69 Y HN -0.028 nan 8.280 nan 0.000 0.507 70 R N 0.515 120.912 120.500 -0.173 0.000 2.112 70 R HA -0.308 4.029 4.340 -0.005 0.000 0.242 70 R C 2.252 178.513 176.300 -0.066 0.000 1.137 70 R CA 2.354 58.426 56.100 -0.047 0.000 0.944 70 R CB -0.490 29.923 30.300 0.189 0.000 0.857 70 R HN 0.525 nan 8.270 nan 0.000 0.435 71 E N 0.226 120.378 120.200 -0.079 0.000 2.106 71 E HA -0.150 4.197 4.350 -0.005 0.000 0.192 71 E C 2.075 178.623 176.600 -0.087 0.000 0.984 71 E CA 0.952 57.307 56.400 -0.074 0.000 0.806 71 E CB -0.137 29.511 29.700 -0.088 0.000 0.750 71 E HN 0.413 nan 8.360 nan 0.000 0.458 72 L N 0.154 121.304 121.223 -0.122 0.000 2.027 72 L HA -0.155 4.182 4.340 -0.005 0.000 0.206 72 L C 2.482 179.287 176.870 -0.108 0.000 1.074 72 L CA 1.055 55.828 54.840 -0.111 0.000 0.745 72 L CB -0.270 41.738 42.059 -0.086 0.000 0.898 72 L HN 0.191 nan 8.230 nan 0.000 0.433 73 R N 0.089 120.449 120.500 -0.233 0.000 2.112 73 R HA -0.216 4.121 4.340 -0.005 0.000 0.242 73 R C 2.159 178.539 176.300 0.133 0.000 1.137 73 R CA 1.556 57.594 56.100 -0.103 0.000 0.944 73 R CB -1.230 28.896 30.300 -0.289 0.000 0.857 73 R HN 0.381 nan 8.270 nan 0.000 0.435 74 L N 0.343 121.604 121.223 0.064 0.000 2.017 74 L HA -0.151 4.186 4.340 -0.005 0.000 0.208 74 L C 2.563 179.445 176.870 0.020 0.000 1.073 74 L CA 1.105 55.920 54.840 -0.041 0.000 0.745 74 L CB -0.412 41.600 42.059 -0.078 0.000 0.894 74 L HN 0.111 nan 8.230 nan 0.000 0.432 75 L N -0.646 120.588 121.223 0.018 0.000 2.093 75 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 75 L C 2.541 179.465 176.870 0.090 0.000 1.085 75 L CA 1.157 56.017 54.840 0.034 0.000 0.755 75 L CB -0.371 41.681 42.059 -0.011 0.000 0.904 75 L HN 0.182 nan 8.230 nan 0.000 0.435 76 K N -1.075 119.394 120.400 0.115 0.000 2.209 76 K HA -0.225 4.092 4.320 -0.005 0.000 0.204 76 K C 1.993 178.729 176.600 0.226 0.000 1.048 76 K CA 1.289 57.695 56.287 0.200 0.000 0.940 76 K CB -0.145 32.480 32.500 0.209 0.000 0.729 76 K HN 0.305 nan 8.250 nan 0.000 0.451 77 H N -0.162 118.978 119.070 0.116 0.000 2.384 77 H HA 0.105 4.659 4.556 -0.005 0.000 0.300 77 H C 0.161 175.584 175.328 0.159 0.000 1.057 77 H CA 0.497 56.624 56.048 0.132 0.000 1.370 77 H CB 0.315 30.130 29.762 0.089 0.000 1.417 77 H HN -0.103 nan 8.280 nan 0.000 0.527 78 M N 2.183 121.910 119.600 0.212 0.000 2.427 78 M HA 0.069 4.546 4.480 -0.005 0.000 0.345 78 M C -0.684 175.695 176.300 0.133 0.000 1.653 78 M CA 0.850 56.296 55.300 0.244 0.000 1.138 78 M CB -0.181 32.525 32.600 0.176 0.000 1.995 78 M HN 0.215 nan 8.290 nan 0.000 0.459 79 K N 3.212 123.661 120.400 0.082 0.000 2.646 79 K HA 0.433 4.750 4.320 -0.005 0.000 0.210 79 K C -1.141 175.300 176.600 -0.266 0.000 1.020 79 K CA -0.384 55.877 56.287 -0.043 0.000 1.040 79 K CB 1.306 33.807 32.500 0.002 0.000 1.253 79 K HN 0.689 nan 8.250 nan 0.000 0.532 80 H N -0.086 118.745 119.070 -0.398 0.000 3.123 80 H HA 0.068 4.622 4.556 -0.005 0.000 0.346 80 H C 0.197 175.368 175.328 -0.263 0.000 1.138 80 H CA -0.432 55.309 56.048 -0.512 0.000 1.273 80 H CB 1.344 30.476 29.762 -1.050 0.000 1.926 80 H HN 0.421 nan 8.280 nan 0.000 0.524 81 E N 2.348 122.326 120.200 -0.370 0.000 2.171 81 E HA -0.215 4.132 4.350 -0.005 0.000 0.197 81 E C 0.219 176.798 176.600 -0.034 0.000 0.997 81 E CA 1.539 57.831 56.400 -0.180 0.000 0.810 81 E CB -0.038 29.531 29.700 -0.218 0.000 0.738 81 E HN 0.560 nan 8.360 nan 0.000 0.467 82 N N 0.116 118.919 118.700 0.172 0.000 2.279 82 N HA 0.100 4.837 4.740 -0.005 0.000 0.226 82 N C -1.280 174.243 175.510 0.021 0.000 1.126 82 N CA -0.164 52.933 53.050 0.079 0.000 0.846 82 N CB 1.199 39.710 38.487 0.041 0.000 1.050 82 N HN -0.149 nan 8.380 nan 0.000 0.502 83 V N 1.193 121.131 119.914 0.041 0.000 2.668 83 V HA 0.240 4.357 4.120 -0.005 0.000 0.304 83 V C -0.034 176.083 176.094 0.037 0.000 1.071 83 V CA -1.199 61.110 62.300 0.014 0.000 0.894 83 V CB 2.050 33.880 31.823 0.012 0.000 1.008 83 V HN 0.070 nan 8.190 nan 0.000 0.425 84 I N 3.999 124.594 120.570 0.041 0.000 3.076 84 I HA 0.304 4.471 4.170 -0.005 0.000 0.321 84 I C 0.835 176.994 176.117 0.070 0.000 1.216 84 I CA 1.709 63.045 61.300 0.059 0.000 1.460 84 I CB 0.187 38.215 38.000 0.047 0.000 1.313 84 I HN 0.832 nan 8.210 nan 0.000 0.546 85 G N 6.889 115.744 108.800 0.091 0.000 2.730 85 G HA2 0.542 4.499 3.960 -0.005 0.000 0.289 85 G HA3 0.542 4.499 3.960 -0.005 0.000 0.289 85 G C -1.561 173.387 174.900 0.080 0.000 1.341 85 G CA -0.890 44.268 45.100 0.095 0.000 0.932 85 G HN 0.618 nan 8.290 nan 0.000 0.481 86 L N 1.411 122.694 121.223 0.100 0.000 2.276 86 L HA 0.282 4.619 4.340 -0.005 0.000 0.286 86 L C 0.530 177.489 176.870 0.148 0.000 1.024 86 L CA -0.687 54.189 54.840 0.061 0.000 0.826 86 L CB 1.630 43.707 42.059 0.030 0.000 1.211 86 L HN 0.424 nan 8.230 nan 0.000 0.422 87 L N 2.860 124.111 121.223 0.047 0.000 2.209 87 L HA 0.179 4.516 4.340 -0.005 0.000 0.207 87 L C 0.266 177.271 176.870 0.225 0.000 1.094 87 L CA 1.150 56.057 54.840 0.112 0.000 0.790 87 L CB -0.176 41.857 42.059 -0.043 0.000 0.932 87 L HN 0.570 nan 8.230 nan 0.000 0.447 88 D N -2.583 117.783 120.400 -0.057 0.000 2.685 88 D HA 0.375 5.012 4.640 -0.005 0.000 0.236 88 D C -1.651 174.395 176.300 -0.424 0.000 1.233 88 D CA -0.268 53.631 54.000 -0.168 0.000 0.760 88 D CB 1.912 42.869 40.800 0.263 0.000 1.410 88 D HN -0.285 nan 8.370 nan 0.000 0.439 89 V N 3.203 122.805 119.914 -0.519 0.000 2.760 89 V HA 0.947 5.064 4.120 -0.005 0.000 0.309 89 V C -1.566 174.550 176.094 0.038 0.000 1.077 89 V CA -0.430 61.679 62.300 -0.318 0.000 0.910 89 V CB 1.250 32.838 31.823 -0.393 0.000 1.008 89 V HN 0.543 nan 8.190 nan 0.000 0.424 90 F N 2.345 122.355 119.950 0.098 0.000 2.686 90 F HA 0.896 5.420 4.527 -0.005 0.000 0.311 90 F C -0.770 175.247 175.800 0.362 0.000 1.128 90 F CA -0.601 57.534 58.000 0.226 0.000 0.946 90 F CB 1.707 40.862 39.000 0.258 0.000 1.336 90 F HN 0.585 nan 8.300 nan 0.000 0.457 91 T N 0.730 115.683 114.554 0.664 0.000 2.933 91 T HA 0.527 4.874 4.350 -0.005 0.000 0.305 91 T C -2.473 172.438 174.700 0.352 0.000 1.092 91 T CA -1.804 60.642 62.100 0.576 0.000 1.008 91 T CB 1.923 71.151 68.868 0.601 0.000 1.102 91 T HN 0.483 nan 8.240 nan 0.000 0.469 92 P HA 0.204 nan 4.420 nan 0.000 0.226 92 P C 0.210 177.380 177.300 -0.217 0.000 1.153 92 P CA 0.170 62.888 63.100 -0.637 0.000 0.777 92 P CB -0.107 31.309 31.700 -0.473 0.000 0.794 93 A N 1.511 124.376 122.820 0.073 0.000 2.498 93 A HA 0.177 4.494 4.320 -0.005 0.000 0.239 93 A C 0.495 178.180 177.584 0.168 0.000 1.068 93 A CA -0.058 52.071 52.037 0.153 0.000 0.766 93 A CB -0.251 18.948 19.000 0.331 0.000 1.003 93 A HN 0.205 nan 8.150 nan 0.000 0.497 94 R N 1.777 122.349 120.500 0.121 0.000 2.494 94 R HA 0.568 4.905 4.340 -0.005 0.000 0.284 94 R C -0.605 175.760 176.300 0.108 0.000 1.525 94 R CA 0.306 56.486 56.100 0.133 0.000 1.460 94 R CB 0.346 30.701 30.300 0.092 0.000 1.134 94 R HN 1.634 nan 8.270 nan 0.000 0.592 95 S N 0.742 116.524 115.700 0.137 0.000 2.810 95 S HA -0.155 4.312 4.470 -0.005 0.000 0.746 95 S C -0.071 174.332 174.600 -0.330 0.000 0.827 95 S CA -0.501 57.684 58.200 -0.026 0.000 1.489 95 S CB -0.266 62.920 63.200 -0.023 0.000 1.105 95 S HN 0.446 nan 8.310 nan 0.000 0.262 96 L N 2.523 123.364 121.223 -0.637 0.000 2.191 96 L HA 0.109 4.446 4.340 -0.005 0.000 0.212 96 L C 2.335 179.027 176.870 -0.297 0.000 1.103 96 L CA 2.625 56.983 54.840 -0.804 0.000 0.769 96 L CB -1.041 40.638 42.059 -0.632 0.000 0.908 96 L HN 0.837 nan 8.230 nan 0.000 0.438 97 E N -0.729 119.364 120.200 -0.178 0.000 2.106 97 E HA -0.188 4.159 4.350 -0.005 0.000 0.192 97 E C 1.664 178.233 176.600 -0.052 0.000 0.984 97 E CA 1.337 57.680 56.400 -0.094 0.000 0.806 97 E CB -0.214 29.447 29.700 -0.065 0.000 0.750 97 E HN 0.623 nan 8.360 nan 0.000 0.458 98 E N 0.401 120.586 120.200 -0.025 0.000 2.478 98 E HA -0.024 4.323 4.350 -0.005 0.000 0.194 98 E C -0.112 176.535 176.600 0.079 0.000 1.045 98 E CA -0.212 56.200 56.400 0.021 0.000 0.868 98 E CB 0.047 29.770 29.700 0.038 0.000 0.885 98 E HN 0.117 nan 8.360 nan 0.000 0.505 99 F N 2.173 122.058 119.950 -0.110 0.000 2.487 99 F HA 0.100 4.624 4.527 -0.005 0.000 0.364 99 F C 0.794 176.613 175.800 0.031 0.000 1.126 99 F CA 0.158 58.135 58.000 -0.038 0.000 1.135 99 F CB 0.044 38.954 39.000 -0.149 0.000 1.127 99 F HN -0.185 nan 8.300 nan 0.000 0.559 100 N N 2.845 121.416 118.700 -0.215 0.000 2.324 100 N HA 0.010 4.748 4.740 -0.005 0.000 0.235 100 N C -0.799 174.586 175.510 -0.209 0.000 1.162 100 N CA 0.017 52.961 53.050 -0.177 0.000 0.834 100 N CB 0.661 39.107 38.487 -0.069 0.000 1.354 100 N HN 0.502 nan 8.380 nan 0.000 0.471 101 D N 0.858 121.148 120.400 -0.183 0.000 2.269 101 D HA 0.417 5.054 4.640 -0.005 0.000 0.244 101 D C -0.652 175.577 176.300 -0.119 0.000 0.992 101 D CA -0.279 53.583 54.000 -0.230 0.000 0.894 101 D CB 3.328 43.998 40.800 -0.217 0.000 1.248 101 D HN -0.287 nan 8.370 nan 0.000 0.468 102 V N 2.150 121.879 119.914 -0.309 0.000 2.623 102 V HA 0.299 4.416 4.120 -0.005 0.000 0.304 102 V C -1.324 174.485 176.094 -0.475 0.000 1.054 102 V CA -0.722 61.479 62.300 -0.165 0.000 0.882 102 V CB 1.387 33.144 31.823 -0.109 0.000 1.002 102 V HN 0.418 nan 8.190 nan 0.000 0.424 103 Y N 4.768 124.789 120.300 -0.465 0.000 2.393 103 Y HA 0.744 5.291 4.550 -0.005 0.000 0.341 103 Y C -0.109 175.399 175.900 -0.654 0.000 0.988 103 Y CA -0.740 56.938 58.100 -0.704 0.000 1.078 103 Y CB 1.903 39.568 38.460 -1.325 0.000 1.203 103 Y HN 0.417 nan 8.280 nan 0.000 0.453 104 L N 3.928 124.977 121.223 -0.290 0.000 2.365 104 L HA 0.767 5.104 4.340 -0.005 0.000 0.273 104 L C -1.099 175.663 176.870 -0.180 0.000 1.000 104 L CA -1.130 53.566 54.840 -0.241 0.000 0.819 104 L CB 1.859 43.811 42.059 -0.178 0.000 1.284 104 L HN 0.300 nan 8.230 nan 0.000 0.418 105 V N 1.156 120.966 119.914 -0.173 0.000 2.540 105 V HA 0.743 4.860 4.120 -0.005 0.000 0.302 105 V C 0.078 176.115 176.094 -0.096 0.000 1.035 105 V CA -0.373 61.854 62.300 -0.123 0.000 0.873 105 V CB 1.815 33.562 31.823 -0.127 0.000 0.992 105 V HN 0.955 nan 8.190 nan 0.000 0.428 106 T N 0.239 114.747 114.554 -0.076 0.000 2.778 106 T HA 0.568 4.915 4.350 -0.005 0.000 0.293 106 T C -0.483 174.159 174.700 -0.098 0.000 1.144 106 T CA -0.885 61.165 62.100 -0.083 0.000 1.010 106 T CB 1.081 69.944 68.868 -0.009 0.000 1.325 106 T HN 0.575 nan 8.240 nan 0.000 0.515 107 H N -0.070 119.020 119.070 0.033 0.000 2.897 107 H HA 0.393 4.946 4.556 -0.005 0.000 0.347 107 H C 0.096 175.442 175.328 0.030 0.000 1.068 107 H CA -0.331 55.736 56.048 0.032 0.000 1.426 107 H CB 0.303 30.081 29.762 0.026 0.000 1.410 107 H HN 0.444 nan 8.280 nan 0.000 0.597 108 L N 2.907 124.220 121.223 0.151 0.000 2.410 108 L HA 0.019 4.356 4.340 -0.005 0.000 0.273 108 L C 0.424 177.351 176.870 0.095 0.000 1.152 108 L CA 0.696 55.595 54.840 0.100 0.000 0.855 108 L CB 0.314 42.425 42.059 0.088 0.000 1.129 108 L HN 0.812 nan 8.230 nan 0.000 0.463 109 M N 2.446 122.087 119.600 0.068 0.000 2.906 109 M HA 0.287 4.764 4.480 -0.005 0.000 0.252 109 M C 1.502 177.825 176.300 0.039 0.000 1.359 109 M CA 0.868 56.200 55.300 0.052 0.000 1.239 109 M CB 0.002 32.629 32.600 0.045 0.000 1.229 109 M HN 0.883 nan 8.290 nan 0.000 0.547 110 G N 0.591 109.412 108.800 0.035 0.000 3.586 110 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.212 110 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.212 110 G C 0.147 175.061 174.900 0.023 0.000 1.411 110 G CA 0.000 45.118 45.100 0.030 0.000 0.898 110 G HN 0.820 nan 8.290 nan 0.000 0.575 111 A N 0.735 123.567 122.820 0.020 0.000 2.401 111 A HA 0.727 5.044 4.320 -0.005 0.000 0.310 111 A C -0.491 177.097 177.584 0.007 0.000 1.075 111 A CA 0.590 52.636 52.037 0.015 0.000 0.746 111 A CB 1.485 20.495 19.000 0.016 0.000 1.277 111 A HN 1.164 nan 8.150 nan 0.000 0.425 112 D N 0.448 120.850 120.400 0.003 0.000 2.385 112 D HA 0.361 4.998 4.640 -0.005 0.000 0.254 112 D C 0.779 177.073 176.300 -0.010 0.000 1.053 112 D CA -0.741 53.255 54.000 -0.008 0.000 0.992 112 D CB 0.548 41.341 40.800 -0.010 0.000 1.145 112 D HN 0.211 nan 8.370 nan 0.000 0.523 113 L N 0.623 121.831 121.223 -0.025 0.000 2.187 113 L HA -0.114 4.223 4.340 -0.005 0.000 0.213 113 L C 1.549 178.417 176.870 -0.005 0.000 1.100 113 L CA 1.766 56.593 54.840 -0.022 0.000 0.765 113 L CB -1.182 40.851 42.059 -0.043 0.000 0.904 113 L HN 0.656 nan 8.230 nan 0.000 0.437 114 N N -0.803 117.896 118.700 -0.002 0.000 2.106 114 N HA -0.209 4.528 4.740 -0.005 0.000 0.188 114 N C 1.437 176.962 175.510 0.025 0.000 1.029 114 N CA 1.179 54.242 53.050 0.022 0.000 0.848 114 N CB 0.033 38.538 38.487 0.030 0.000 1.007 114 N HN 0.468 nan 8.380 nan 0.000 0.423 115 N N 1.394 120.105 118.700 0.018 0.000 2.137 115 N HA -0.163 4.574 4.740 -0.005 0.000 0.190 115 N C 1.788 177.306 175.510 0.015 0.000 1.017 115 N CA 0.944 54.005 53.050 0.018 0.000 0.859 115 N CB -0.295 38.201 38.487 0.015 0.000 1.002 115 N HN 0.379 nan 8.380 nan 0.000 0.428 116 I N 0.761 121.338 120.570 0.012 0.000 2.162 116 I HA -0.128 4.039 4.170 -0.005 0.000 0.238 116 I C 2.318 178.438 176.117 0.004 0.000 1.076 116 I CA 0.767 62.072 61.300 0.007 0.000 1.353 116 I CB -1.422 36.584 38.000 0.010 0.000 1.063 116 I HN -0.118 nan 8.210 nan 0.000 0.408 117 V N 1.106 121.028 119.914 0.012 0.000 2.568 117 V HA -0.249 3.868 4.120 -0.005 0.000 0.253 117 V C 2.467 178.569 176.094 0.013 0.000 1.072 117 V CA 1.600 63.909 62.300 0.014 0.000 1.084 117 V CB -1.007 30.832 31.823 0.027 0.000 0.676 117 V HN 0.411 nan 8.190 nan 0.000 0.469 118 K N -0.322 120.089 120.400 0.017 0.000 2.116 118 K HA -0.090 4.227 4.320 -0.005 0.000 0.203 118 K C 2.192 178.798 176.600 0.010 0.000 1.052 118 K CA 1.609 57.907 56.287 0.019 0.000 0.952 118 K CB -0.195 32.322 32.500 0.028 0.000 0.729 118 K HN 0.720 nan 8.250 nan 0.000 0.446 119 C N 0.841 120.144 119.300 0.006 0.000 3.400 119 C HA 0.047 4.504 4.460 -0.005 0.000 0.290 119 C C 1.450 176.435 174.990 -0.008 0.000 1.318 119 C CA -0.293 58.725 59.018 0.000 0.000 1.725 119 C CB -1.090 26.651 27.740 0.000 0.000 2.171 119 C HN 0.336 nan 8.230 nan 0.000 0.521 120 Q N 1.290 121.079 119.800 -0.017 0.000 2.722 120 Q HA 0.283 4.620 4.340 -0.005 0.000 0.214 120 Q C -0.491 175.493 176.000 -0.027 0.000 1.109 120 Q CA 0.091 55.875 55.803 -0.032 0.000 1.066 120 Q CB 0.166 28.867 28.738 -0.062 0.000 1.290 120 Q HN 0.343 nan 8.270 nan 0.000 0.620 121 K N 0.967 121.347 120.400 -0.034 0.000 2.483 121 K HA 0.314 4.631 4.320 -0.005 0.000 0.256 121 K C -1.480 175.103 176.600 -0.029 0.000 0.961 121 K CA -0.194 56.081 56.287 -0.021 0.000 0.873 121 K CB 0.428 32.922 32.500 -0.010 0.000 1.107 121 K HN 0.497 nan 8.250 nan 0.000 0.432 122 L N 4.164 125.378 121.223 -0.015 0.000 2.455 122 L HA 0.173 4.510 4.340 -0.005 0.000 0.272 122 L C 0.817 177.717 176.870 0.051 0.000 1.174 122 L CA -0.183 54.652 54.840 -0.009 0.000 0.869 122 L CB 0.610 42.693 42.059 0.040 0.000 1.130 122 L HN 0.787 nan 8.230 nan 0.000 0.474 123 T N -1.911 112.693 114.554 0.084 0.000 2.828 123 T HA 0.010 4.357 4.350 -0.005 0.000 0.290 123 T C 0.752 175.575 174.700 0.205 0.000 1.019 123 T CA -0.636 61.561 62.100 0.161 0.000 1.031 123 T CB 1.235 70.243 68.868 0.234 0.000 1.001 123 T HN 0.634 nan 8.240 nan 0.000 0.531 124 D N -0.250 120.248 120.400 0.163 0.000 2.178 124 D HA -0.130 4.507 4.640 -0.005 0.000 0.202 124 D C 1.636 178.023 176.300 0.144 0.000 0.974 124 D CA 1.173 55.272 54.000 0.164 0.000 0.841 124 D CB -0.287 40.600 40.800 0.146 0.000 0.953 124 D HN 0.766 nan 8.370 nan 0.000 0.478 125 D N -1.433 119.043 120.400 0.127 0.000 2.117 125 D HA -0.175 4.462 4.640 -0.005 0.000 0.197 125 D C 1.644 177.970 176.300 0.044 0.000 0.987 125 D CA 1.312 55.351 54.000 0.064 0.000 0.829 125 D CB -0.091 40.705 40.800 -0.007 0.000 0.961 125 D HN 0.343 nan 8.370 nan 0.000 0.460 126 H N -0.681 118.466 119.070 0.128 0.000 2.321 126 H HA -0.082 4.471 4.556 -0.005 0.000 0.300 126 H C 2.318 177.725 175.328 0.132 0.000 1.087 126 H CA 1.999 58.135 56.048 0.146 0.000 1.319 126 H CB -0.588 29.240 29.762 0.111 0.000 1.379 126 H HN 0.187 nan 8.280 nan 0.000 0.501 127 V N -0.587 119.469 119.914 0.237 0.000 2.407 127 V HA -0.282 3.835 4.120 -0.005 0.000 0.248 127 V C 1.846 178.069 176.094 0.215 0.000 1.055 127 V CA 1.856 64.279 62.300 0.206 0.000 1.049 127 V CB -0.589 31.360 31.823 0.210 0.000 0.662 127 V HN 0.401 nan 8.190 nan 0.000 0.455 128 Q N -0.798 119.079 119.800 0.129 0.000 2.096 128 Q HA -0.152 4.185 4.340 -0.005 0.000 0.204 128 Q C 2.077 178.113 176.000 0.060 0.000 0.982 128 Q CA 2.286 58.088 55.803 -0.002 0.000 0.850 128 Q CB -0.296 28.353 28.738 -0.149 0.000 0.901 128 Q HN 0.768 nan 8.270 nan 0.000 0.422 129 F N 0.379 120.152 119.950 -0.294 0.000 2.219 129 F HA -0.102 4.422 4.527 -0.005 0.000 0.294 129 F C 1.626 177.328 175.800 -0.163 0.000 1.086 129 F CA 0.560 58.234 58.000 -0.543 0.000 1.330 129 F CB -0.147 38.552 39.000 -0.501 0.000 1.047 129 F HN -0.016 nan 8.300 nan 0.000 0.495 130 L N 0.542 121.673 121.223 -0.154 0.000 1.994 130 L HA -0.229 4.108 4.340 -0.005 0.000 0.208 130 L C 2.522 179.317 176.870 -0.126 0.000 1.071 130 L CA 1.430 56.156 54.840 -0.190 0.000 0.745 130 L CB -1.552 40.482 42.059 -0.041 0.000 0.892 130 L HN 0.113 nan 8.230 nan 0.000 0.431 131 I N -1.500 119.094 120.570 0.040 0.000 2.226 131 I HA -0.339 3.828 4.170 -0.005 0.000 0.245 131 I C 2.541 178.633 176.117 -0.043 0.000 1.100 131 I CA 1.292 62.650 61.300 0.096 0.000 1.374 131 I CB -1.423 36.773 38.000 0.326 0.000 1.057 131 I HN 0.271 nan 8.210 nan 0.000 0.413 132 Y N 2.214 122.406 120.300 -0.179 0.000 2.081 132 Y HA -0.317 4.231 4.550 -0.005 0.000 0.280 132 Y C 2.780 178.462 175.900 -0.363 0.000 1.163 132 Y CA 2.105 59.894 58.100 -0.519 0.000 1.135 132 Y CB -0.507 37.734 38.460 -0.365 0.000 0.970 132 Y HN 0.257 nan 8.280 nan 0.000 0.498 133 Q N -0.268 119.311 119.800 -0.368 0.000 2.170 133 Q HA -0.151 4.186 4.340 -0.005 0.000 0.203 133 Q C 2.335 178.129 176.000 -0.344 0.000 0.976 133 Q CA 1.847 57.404 55.803 -0.410 0.000 0.858 133 Q CB -0.177 28.288 28.738 -0.455 0.000 0.907 133 Q HN 0.581 nan 8.270 nan 0.000 0.433 134 I N 0.444 120.839 120.570 -0.290 0.000 2.179 134 I HA -0.304 3.863 4.170 -0.005 0.000 0.242 134 I C 2.094 178.041 176.117 -0.282 0.000 1.088 134 I CA 1.187 62.340 61.300 -0.244 0.000 1.357 134 I CB -0.224 37.667 38.000 -0.182 0.000 1.051 134 I HN 0.198 nan 8.210 nan 0.000 0.409 135 L N 0.015 121.039 121.223 -0.332 0.000 2.093 135 L HA -0.176 4.161 4.340 -0.005 0.000 0.208 135 L C 2.758 179.409 176.870 -0.364 0.000 1.085 135 L CA 1.108 55.746 54.840 -0.336 0.000 0.755 135 L CB -0.516 41.321 42.059 -0.370 0.000 0.904 135 L HN 0.197 nan 8.230 nan 0.000 0.435 136 R N 0.186 120.401 120.500 -0.475 0.000 2.073 136 R HA -0.135 4.202 4.340 -0.005 0.000 0.234 136 R C 2.290 178.451 176.300 -0.232 0.000 1.134 136 R CA 1.534 57.419 56.100 -0.357 0.000 0.952 136 R CB -0.508 29.513 30.300 -0.465 0.000 0.850 136 R HN 0.380 nan 8.270 nan 0.000 0.433 137 G N 0.882 109.519 108.800 -0.272 0.000 2.422 137 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.218 137 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.218 137 G C 1.267 175.975 174.900 -0.319 0.000 1.146 137 G CA 0.456 45.304 45.100 -0.420 0.000 0.769 137 G HN 0.268 nan 8.290 nan 0.000 0.547 138 L N 0.636 121.677 121.223 -0.303 0.000 2.093 138 L HA 0.145 4.482 4.340 -0.005 0.000 0.208 138 L C 2.622 179.257 176.870 -0.392 0.000 1.085 138 L CA 1.940 56.543 54.840 -0.394 0.000 0.755 138 L CB -0.448 41.344 42.059 -0.446 0.000 0.904 138 L HN 0.194 nan 8.230 nan 0.000 0.435 139 K N -1.533 118.725 120.400 -0.237 0.000 2.032 139 K HA -0.290 4.027 4.320 -0.005 0.000 0.209 139 K C 2.288 178.871 176.600 -0.028 0.000 1.048 139 K CA 2.112 58.344 56.287 -0.091 0.000 0.927 139 K CB -0.481 31.995 32.500 -0.040 0.000 0.712 139 K HN 0.408 nan 8.250 nan 0.000 0.441 140 Y N 1.398 121.571 120.300 -0.213 0.000 2.114 140 Y HA -0.225 4.323 4.550 -0.005 0.000 0.284 140 Y C 1.949 177.791 175.900 -0.097 0.000 1.143 140 Y CA 1.860 59.852 58.100 -0.181 0.000 1.135 140 Y CB -0.254 37.932 38.460 -0.456 0.000 0.980 140 Y HN 0.015 nan 8.280 nan 0.000 0.499 141 I N -0.299 120.220 120.570 -0.085 0.000 2.127 141 I HA -0.412 3.755 4.170 -0.005 0.000 0.241 141 I C 2.352 178.482 176.117 0.022 0.000 1.075 141 I CA 2.041 63.301 61.300 -0.066 0.000 1.334 141 I CB -0.674 37.328 38.000 0.003 0.000 1.040 141 I HN 0.366 nan 8.210 nan 0.000 0.405 142 H N -0.302 118.726 119.070 -0.070 0.000 2.421 142 H HA -0.133 4.420 4.556 -0.005 0.000 0.298 142 H C 2.417 177.713 175.328 -0.053 0.000 1.087 142 H CA 1.238 57.261 56.048 -0.042 0.000 1.330 142 H CB 0.065 29.815 29.762 -0.019 0.000 1.388 142 H HN 0.404 nan 8.280 nan 0.000 0.526 143 S N 0.289 116.011 115.700 0.036 0.000 2.522 143 S HA 0.078 4.545 4.470 -0.005 0.000 0.227 143 S C 1.986 176.560 174.600 -0.045 0.000 0.986 143 S CA 0.372 58.565 58.200 -0.012 0.000 0.929 143 S CB 0.236 63.422 63.200 -0.023 0.000 0.769 143 S HN 0.391 nan 8.310 nan 0.000 0.529 144 A N 0.860 123.632 122.820 -0.079 0.000 2.251 144 A HA 0.298 4.615 4.320 -0.005 0.000 0.209 144 A C 0.908 178.515 177.584 0.037 0.000 1.187 144 A CA 0.577 52.600 52.037 -0.022 0.000 0.823 144 A CB -0.702 18.247 19.000 -0.086 0.000 0.846 144 A HN 0.551 nan 8.150 nan 0.000 0.486 145 D N -2.113 118.300 120.400 0.022 0.000 3.068 145 D HA -0.137 4.500 4.640 -0.005 0.000 0.218 145 D C -0.423 175.898 176.300 0.034 0.000 1.145 145 D CA 0.760 54.772 54.000 0.020 0.000 0.896 145 D CB -1.507 39.307 40.800 0.023 0.000 1.105 145 D HN 0.505 nan 8.370 nan 0.000 0.423 146 I N 0.891 121.481 120.570 0.034 0.000 2.353 146 I HA 0.368 4.535 4.170 -0.005 0.000 0.293 146 I C 0.701 176.862 176.117 0.074 0.000 0.992 146 I CA -0.778 60.544 61.300 0.037 0.000 1.268 146 I CB 1.306 39.286 38.000 -0.034 0.000 1.387 146 I HN -0.031 nan 8.210 nan 0.000 0.478 147 I N 5.050 125.655 120.570 0.058 0.000 2.359 147 I HA 0.153 4.320 4.170 -0.005 0.000 0.294 147 I C 0.971 177.166 176.117 0.131 0.000 0.987 147 I CA -0.287 61.071 61.300 0.097 0.000 1.225 147 I CB 1.491 39.528 38.000 0.062 0.000 1.366 147 I HN 0.667 nan 8.210 nan 0.000 0.466 148 H N 5.864 125.006 119.070 0.119 0.000 2.317 148 H HA 0.060 4.613 4.556 -0.005 0.000 0.304 148 H C 1.455 176.813 175.328 0.049 0.000 1.067 148 H CA 1.771 57.857 56.048 0.064 0.000 1.352 148 H CB 0.306 30.095 29.762 0.046 0.000 1.398 148 H HN 0.620 nan 8.280 nan 0.000 0.510 149 R N -1.501 119.154 120.500 0.258 0.000 3.603 149 R HA -0.176 4.161 4.340 -0.005 0.000 0.479 149 R C -0.736 175.682 176.300 0.196 0.000 0.745 149 R CA 1.221 57.411 56.100 0.150 0.000 1.476 149 R CB -1.421 28.919 30.300 0.066 0.000 2.147 149 R HN 0.464 nan 8.270 nan 0.000 0.447 150 D N 0.395 121.063 120.400 0.448 0.000 2.997 150 D HA 0.246 4.883 4.640 -0.005 0.000 0.362 150 D C -0.773 175.658 176.300 0.217 0.000 1.298 150 D CA -0.156 54.020 54.000 0.294 0.000 0.756 150 D CB 0.313 41.216 40.800 0.172 0.000 1.216 150 D HN 0.116 nan 8.370 nan 0.000 0.496 151 L N 2.029 123.265 121.223 0.023 0.000 2.360 151 L HA 0.339 4.676 4.340 -0.005 0.000 0.276 151 L C 0.472 177.244 176.870 -0.164 0.000 1.121 151 L CA 0.239 54.938 54.840 -0.235 0.000 0.845 151 L CB 0.469 42.390 42.059 -0.230 0.000 1.143 151 L HN 0.142 nan 8.230 nan 0.000 0.452 152 K N 2.290 122.525 120.400 -0.274 0.000 2.607 152 K HA 0.428 4.745 4.320 -0.005 0.000 0.287 152 K C -2.781 173.578 176.600 -0.402 0.000 0.996 152 K CA -1.485 54.465 56.287 -0.562 0.000 0.876 152 K CB 1.217 33.379 32.500 -0.564 0.000 1.496 152 K HN -0.117 nan 8.250 nan 0.000 0.415 153 P HA -0.244 nan 4.420 nan 0.000 0.216 153 P C 0.937 178.165 177.300 -0.120 0.000 1.150 153 P CA 1.980 64.962 63.100 -0.197 0.000 0.843 153 P CB 0.081 31.713 31.700 -0.114 0.000 0.787 154 S N -2.337 113.296 115.700 -0.111 0.000 2.522 154 S HA 0.001 4.468 4.470 -0.005 0.000 0.227 154 S C 1.207 175.780 174.600 -0.046 0.000 0.986 154 S CA 0.520 58.687 58.200 -0.054 0.000 0.929 154 S CB -1.109 62.072 63.200 -0.031 0.000 0.769 154 S HN 0.244 nan 8.310 nan 0.000 0.529 155 N N 0.861 119.520 118.700 -0.068 0.000 2.295 155 N HA 0.367 5.104 4.740 -0.005 0.000 0.221 155 N C -1.139 174.334 175.510 -0.062 0.000 1.129 155 N CA -0.066 52.963 53.050 -0.034 0.000 0.836 155 N CB 0.299 38.794 38.487 0.014 0.000 1.040 155 N HN 0.327 nan 8.380 nan 0.000 0.494 156 L N 1.065 122.243 121.223 -0.075 0.000 2.404 156 L HA 0.580 4.917 4.340 -0.005 0.000 0.272 156 L C -0.535 176.303 176.870 -0.054 0.000 0.980 156 L CA -0.844 53.948 54.840 -0.081 0.000 0.836 156 L CB 1.732 43.726 42.059 -0.109 0.000 1.238 156 L HN -0.040 nan 8.230 nan 0.000 0.408 157 A N 3.743 126.538 122.820 -0.041 0.000 2.331 157 A HA 0.770 5.087 4.320 -0.005 0.000 0.283 157 A C -0.436 177.126 177.584 -0.036 0.000 1.142 157 A CA -0.346 51.676 52.037 -0.025 0.000 0.812 157 A CB 1.040 20.036 19.000 -0.007 0.000 1.074 157 A HN 0.424 nan 8.150 nan 0.000 0.497 158 V N 4.084 123.985 119.914 -0.021 0.000 2.569 158 V HA 0.268 4.385 4.120 -0.005 0.000 0.301 158 V C -0.422 175.676 176.094 0.006 0.000 1.044 158 V CA -0.979 61.310 62.300 -0.018 0.000 0.874 158 V CB 1.564 33.378 31.823 -0.016 0.000 1.002 158 V HN 1.110 nan 8.190 nan 0.000 0.424 159 N N 3.074 121.782 118.700 0.013 0.000 2.405 159 N HA 0.206 4.943 4.740 -0.005 0.000 0.269 159 N C 0.880 176.418 175.510 0.047 0.000 1.249 159 N CA -0.361 52.706 53.050 0.027 0.000 0.974 159 N CB 0.454 38.955 38.487 0.022 0.000 1.204 159 N HN 0.690 nan 8.380 nan 0.000 0.565 160 E N -1.871 118.359 120.200 0.049 0.000 2.267 160 E HA -0.224 4.123 4.350 -0.005 0.000 0.197 160 E C 0.039 176.688 176.600 0.081 0.000 0.998 160 E CA 1.342 57.777 56.400 0.058 0.000 0.830 160 E CB -0.217 29.511 29.700 0.047 0.000 0.751 160 E HN 0.604 nan 8.360 nan 0.000 0.491 161 D N -0.171 120.281 120.400 0.086 0.000 2.319 161 D HA 0.045 4.682 4.640 -0.005 0.000 0.230 161 D C -0.247 176.168 176.300 0.192 0.000 1.094 161 D CA -0.282 53.788 54.000 0.116 0.000 0.856 161 D CB -0.315 40.542 40.800 0.096 0.000 0.915 161 D HN 0.192 nan 8.370 nan 0.000 0.517 162 C N 1.085 120.488 119.300 0.172 0.000 4.259 162 C HA -0.217 4.240 4.460 -0.005 0.000 0.294 162 C C 0.325 175.402 174.990 0.145 0.000 1.459 162 C CA 0.221 59.358 59.018 0.198 0.000 2.016 162 C CB -2.266 25.664 27.740 0.316 0.000 1.274 162 C HN 0.379 nan 8.230 nan 0.000 0.792 163 E N -0.401 119.861 120.200 0.104 0.000 2.313 163 E HA 0.550 4.897 4.350 -0.005 0.000 0.276 163 E C -0.034 176.503 176.600 -0.104 0.000 1.031 163 E CA -0.157 56.228 56.400 -0.024 0.000 0.857 163 E CB 1.055 30.780 29.700 0.040 0.000 1.040 163 E HN 0.568 nan 8.360 nan 0.000 0.408 164 L N 2.489 123.598 121.223 -0.191 0.000 2.362 164 L HA 0.509 4.846 4.340 -0.005 0.000 0.271 164 L C -1.306 175.492 176.870 -0.120 0.000 1.002 164 L CA -0.626 54.117 54.840 -0.161 0.000 0.818 164 L CB 1.102 43.028 42.059 -0.222 0.000 1.298 164 L HN 0.425 nan 8.230 nan 0.000 0.420 165 K N 5.405 125.755 120.400 -0.083 0.000 2.378 165 K HA 0.511 4.828 4.320 -0.005 0.000 0.252 165 K C -1.138 175.427 176.600 -0.058 0.000 0.931 165 K CA -0.643 55.610 56.287 -0.058 0.000 0.794 165 K CB 2.586 35.073 32.500 -0.023 0.000 1.181 165 K HN 0.509 nan 8.250 nan 0.000 0.425 166 I N 3.574 124.108 120.570 -0.061 0.000 2.533 166 I HA 0.004 4.171 4.170 -0.005 0.000 0.284 166 I C -0.355 175.774 176.117 0.019 0.000 1.109 166 I CA -0.429 60.838 61.300 -0.055 0.000 1.412 166 I CB 0.197 38.150 38.000 -0.079 0.000 1.396 166 I HN 0.199 nan 8.210 nan 0.000 0.543 167 L N 6.452 127.702 121.223 0.044 0.000 2.343 167 L HA 0.195 4.532 4.340 -0.005 0.000 0.275 167 L C 1.265 178.219 176.870 0.140 0.000 1.056 167 L CA -0.120 54.763 54.840 0.071 0.000 0.804 167 L CB 1.010 43.094 42.059 0.041 0.000 1.203 167 L HN 0.608 nan 8.230 nan 0.000 0.440 168 D N 0.163 120.600 120.400 0.062 0.000 2.218 168 D HA 0.009 4.646 4.640 -0.005 0.000 0.204 168 D C 0.574 176.875 176.300 0.001 0.000 0.976 168 D CA 1.141 55.142 54.000 0.003 0.000 0.853 168 D CB 0.346 41.131 40.800 -0.025 0.000 0.939 168 D HN 0.535 nan 8.370 nan 0.000 0.481 169 G N -1.726 107.090 108.800 0.027 0.000 2.387 169 G HA2 0.444 4.401 3.960 -0.005 0.000 0.294 169 G HA3 0.444 4.401 3.960 -0.005 0.000 0.294 169 G C -0.359 174.552 174.900 0.019 0.000 1.509 169 G CA -0.432 44.680 45.100 0.020 0.000 0.806 169 G HN 0.301 nan 8.290 nan 0.000 0.546 170 G N -0.323 108.486 108.800 0.016 0.000 2.353 170 G HA2 0.494 4.451 3.960 -0.005 0.000 0.239 170 G HA3 0.494 4.451 3.960 -0.005 0.000 0.239 170 G C 0.617 175.523 174.900 0.010 0.000 1.295 170 G CA -0.186 44.920 45.100 0.010 0.000 0.884 170 G HN 0.550 nan 8.290 nan 0.000 0.537 184 A N 1.421 123.856 122.820 -0.642 0.000 2.492 184 A HA 0.470 4.787 4.320 -0.005 0.000 0.254 184 A C 1.558 178.981 177.584 -0.268 0.000 1.091 184 A CA 0.992 52.607 52.037 -0.704 0.000 0.768 184 A CB 0.440 18.616 19.000 -1.373 0.000 1.028 184 A HN 0.719 nan 8.150 nan 0.000 0.498 185 T N 2.020 116.515 114.554 -0.098 0.000 2.685 185 T HA -0.287 4.060 4.350 -0.005 0.000 0.268 185 T C 2.080 176.836 174.700 0.093 0.000 1.034 185 T CA 2.301 64.436 62.100 0.059 0.000 1.149 185 T CB -0.340 68.541 68.868 0.023 0.000 0.860 185 T HN 0.895 nan 8.240 nan 0.000 0.449 186 R N -0.122 120.332 120.500 -0.076 0.000 2.139 186 R HA -0.153 4.184 4.340 -0.005 0.000 0.243 186 R C 1.966 178.327 176.300 0.102 0.000 1.145 186 R CA 1.746 57.791 56.100 -0.092 0.000 0.976 186 R CB -0.700 29.493 30.300 -0.177 0.000 0.866 186 R HN 0.399 nan 8.270 nan 0.000 0.449 187 W N 0.503 121.806 121.300 0.005 0.000 2.402 187 W HA -0.035 4.622 4.660 -0.006 0.000 0.286 187 W C 1.027 177.325 176.519 -0.367 0.000 1.221 187 W CA 0.353 57.560 57.345 -0.231 0.000 1.257 187 W CB -0.620 28.572 29.460 -0.447 0.000 1.120 187 W HN 0.166 nan 8.180 nan 0.000 0.551 188 Y N -0.533 119.990 120.300 0.372 0.000 2.485 188 Y HA 0.259 4.806 4.550 -0.005 0.000 0.260 188 Y C 1.168 177.270 175.900 0.337 0.000 1.173 188 Y CA -0.291 58.007 58.100 0.330 0.000 1.252 188 Y CB -0.323 38.265 38.460 0.214 0.000 1.123 188 Y HN -0.457 nan 8.280 nan 0.000 0.524 189 R N 1.492 122.171 120.500 0.297 0.000 2.308 189 R HA 0.521 4.858 4.340 -0.005 0.000 0.305 189 R C 0.227 176.469 176.300 -0.096 0.000 1.053 189 R CA -0.383 55.780 56.100 0.106 0.000 0.957 189 R CB 1.066 31.344 30.300 -0.036 0.000 1.022 189 R HN 0.199 nan 8.270 nan 0.000 0.461 190 A N 5.597 128.263 122.820 -0.255 0.000 2.531 190 A HA 0.117 4.434 4.320 -0.005 0.000 0.236 190 A C -1.129 176.059 177.584 -0.659 0.000 1.062 190 A CA -0.891 50.699 52.037 -0.745 0.000 0.760 190 A CB 0.002 18.739 19.000 -0.439 0.000 0.995 190 A HN 0.495 nan 8.150 nan 0.000 0.501 191 P HA -0.232 nan 4.420 nan 0.000 0.216 191 P C 1.136 178.304 177.300 -0.221 0.000 1.150 191 P CA 1.678 64.484 63.100 -0.489 0.000 0.837 191 P CB -0.002 31.381 31.700 -0.529 0.000 0.786 192 E N 0.852 120.926 120.200 -0.210 0.000 2.118 192 E HA -0.169 4.178 4.350 -0.005 0.000 0.195 192 E C 2.158 178.818 176.600 0.099 0.000 0.992 192 E CA 1.147 57.583 56.400 0.060 0.000 0.804 192 E CB -1.344 28.254 29.700 -0.171 0.000 0.741 192 E HN 0.311 nan 8.360 nan 0.000 0.458 193 I N 0.311 120.787 120.570 -0.157 0.000 2.286 193 I HA -0.228 3.939 4.170 -0.005 0.000 0.248 193 I C 2.716 178.829 176.117 -0.008 0.000 1.115 193 I CA 1.164 62.384 61.300 -0.133 0.000 1.392 193 I CB -0.277 37.522 38.000 -0.336 0.000 1.065 193 I HN 0.064 nan 8.210 nan 0.000 0.418 194 M N 0.091 119.649 119.600 -0.070 0.000 2.279 194 M HA -0.132 4.345 4.480 -0.005 0.000 0.264 194 M C 1.436 177.764 176.300 0.048 0.000 1.062 194 M CA 1.536 56.812 55.300 -0.040 0.000 1.099 194 M CB -0.020 32.499 32.600 -0.135 0.000 1.394 194 M HN 0.071 nan 8.290 nan 0.000 0.426 195 L N -0.103 121.161 121.223 0.068 0.000 2.611 195 L HA 0.171 4.508 4.340 -0.005 0.000 0.229 195 L C 0.654 177.572 176.870 0.080 0.000 1.137 195 L CA 0.471 55.351 54.840 0.067 0.000 0.901 195 L CB -1.723 40.395 42.059 0.099 0.000 1.098 195 L HN 0.508 nan 8.230 nan 0.000 0.456 196 N N -0.519 118.263 118.700 0.136 0.000 2.727 196 N HA -0.262 4.475 4.740 -0.005 0.000 0.249 196 N C -0.386 175.229 175.510 0.175 0.000 1.048 196 N CA -0.078 53.060 53.050 0.147 0.000 0.714 196 N CB -0.323 38.200 38.487 0.059 0.000 0.959 196 N HN 0.283 nan 8.380 nan 0.000 0.544 197 W N 1.417 122.768 121.300 0.085 0.000 2.266 197 W HA 0.166 4.826 4.660 0.000 0.000 0.317 197 W C 0.798 177.303 176.519 -0.024 0.000 1.310 197 W CA -0.238 57.131 57.345 0.041 0.000 1.207 197 W CB 0.638 30.155 29.460 0.095 0.000 1.199 197 W HN 0.190 nan 8.180 nan 0.000 0.544 198 M N 3.180 122.851 119.600 0.118 0.000 1.945 198 M HA -0.042 4.435 4.480 -0.005 0.000 0.152 198 M C 0.674 176.730 176.300 -0.406 0.000 0.973 198 M CA 0.395 55.519 55.300 -0.294 0.000 1.245 198 M CB -1.474 30.811 32.600 -0.524 0.000 0.863 198 M HN 0.296 nan 8.290 nan 0.000 0.617 199 H N 1.075 119.991 119.070 -0.257 0.000 1.538 199 H HA -0.187 4.366 4.556 -0.006 0.000 0.323 199 H C -1.249 173.945 175.328 -0.223 0.000 0.765 199 H CA 0.502 56.414 56.048 -0.228 0.000 1.086 199 H CB -2.591 27.126 29.762 -0.075 0.000 1.467 199 H HN 0.336 nan 8.280 nan 0.000 0.243 200 Y N -0.075 120.246 120.300 0.035 0.000 2.446 200 Y HA 0.432 4.979 4.550 -0.005 0.000 0.338 200 Y C 0.508 176.374 175.900 -0.057 0.000 1.055 200 Y CA -1.906 56.156 58.100 -0.063 0.000 1.101 200 Y CB 0.839 39.237 38.460 -0.102 0.000 1.221 200 Y HN 0.273 nan 8.280 nan 0.000 0.460 201 N N 0.797 119.568 118.700 0.118 0.000 2.514 201 N HA 0.143 4.880 4.740 -0.005 0.000 0.299 201 N C 0.423 175.926 175.510 -0.011 0.000 1.292 201 N CA -0.423 52.643 53.050 0.026 0.000 0.963 201 N CB 0.224 38.696 38.487 -0.025 0.000 1.124 201 N HN 0.824 nan 8.380 nan 0.000 0.580 202 Q N -1.108 118.614 119.800 -0.131 0.000 2.226 202 Q HA -0.109 4.228 4.340 -0.005 0.000 0.204 202 Q C 1.352 177.288 176.000 -0.107 0.000 0.975 202 Q CA 2.020 57.623 55.803 -0.334 0.000 0.866 202 Q CB -0.531 27.782 28.738 -0.708 0.000 0.915 202 Q HN 0.889 nan 8.270 nan 0.000 0.440 203 T N -1.435 113.110 114.554 -0.016 0.000 3.025 203 T HA -0.081 4.266 4.350 -0.005 0.000 0.270 203 T C 1.933 176.693 174.700 0.101 0.000 1.126 203 T CA 0.921 63.065 62.100 0.074 0.000 1.105 203 T CB -0.662 68.240 68.868 0.057 0.000 0.884 203 T HN 0.271 nan 8.240 nan 0.000 0.522 204 V N 0.304 120.240 119.914 0.036 0.000 2.392 204 V HA -0.177 3.940 4.120 -0.005 0.000 0.249 204 V C 2.075 178.249 176.094 0.134 0.000 1.059 204 V CA 2.040 64.347 62.300 0.011 0.000 1.051 204 V CB -0.810 30.919 31.823 -0.156 0.000 0.658 204 V HN 0.266 nan 8.190 nan 0.000 0.455 205 D N 0.369 120.873 120.400 0.173 0.000 2.219 205 D HA -0.025 4.612 4.640 -0.005 0.000 0.205 205 D C 2.164 178.568 176.300 0.173 0.000 0.970 205 D CA 1.214 55.331 54.000 0.196 0.000 0.851 205 D CB -0.066 40.899 40.800 0.274 0.000 0.943 205 D HN 0.427 nan 8.370 nan 0.000 0.488 206 I N 0.319 121.007 120.570 0.197 0.000 2.315 206 I HA -0.191 3.976 4.170 -0.005 0.000 0.248 206 I C 2.296 178.514 176.117 0.169 0.000 1.117 206 I CA 0.599 61.988 61.300 0.149 0.000 1.404 206 I CB -0.820 37.266 38.000 0.144 0.000 1.071 206 I HN 0.261 nan 8.210 nan 0.000 0.419 207 W N 2.145 123.480 121.300 0.058 0.000 2.355 207 W HA -0.226 4.432 4.660 -0.003 0.000 0.309 207 W C 2.551 179.140 176.519 0.117 0.000 1.206 207 W CA 1.852 59.245 57.345 0.080 0.000 1.284 207 W CB -0.339 29.153 29.460 0.053 0.000 1.145 207 W HN 0.100 nan 8.180 nan 0.000 0.502 208 S N 0.980 116.904 115.700 0.373 0.000 2.365 208 S HA -0.230 4.237 4.470 -0.005 0.000 0.225 208 S C 1.853 176.542 174.600 0.148 0.000 1.039 208 S CA 1.935 60.314 58.200 0.298 0.000 1.033 208 S CB -0.996 62.349 63.200 0.242 0.000 0.887 208 S HN 0.141 nan 8.310 nan 0.000 0.447 209 V N 1.800 121.755 119.914 0.068 0.000 2.392 209 V HA -0.176 3.941 4.120 -0.005 0.000 0.249 209 V C 2.617 178.698 176.094 -0.023 0.000 1.059 209 V CA 1.915 64.220 62.300 0.008 0.000 1.051 209 V CB -1.554 30.261 31.823 -0.013 0.000 0.658 209 V HN 0.612 nan 8.190 nan 0.000 0.455 210 G N -1.186 107.567 108.800 -0.079 0.000 2.418 210 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.217 210 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.217 210 G C 1.715 176.509 174.900 -0.178 0.000 1.158 210 G CA 1.314 46.309 45.100 -0.176 0.000 0.771 210 G HN 0.553 nan 8.290 nan 0.000 0.545 211 C N 0.225 119.445 119.300 -0.133 0.000 2.440 211 C HA 0.099 4.556 4.460 -0.005 0.000 0.278 211 C C 2.816 177.852 174.990 0.077 0.000 1.295 211 C CA 0.292 59.277 59.018 -0.055 0.000 1.738 211 C CB -0.957 26.824 27.740 0.068 0.000 1.987 211 C HN 0.462 nan 8.230 nan 0.000 0.492 212 I N 0.438 121.103 120.570 0.159 0.000 2.202 212 I HA -0.261 3.906 4.170 -0.005 0.000 0.242 212 I C 2.661 178.804 176.117 0.043 0.000 1.091 212 I CA 1.669 63.054 61.300 0.141 0.000 1.368 212 I CB -0.432 37.604 38.000 0.059 0.000 1.058 212 I HN 0.335 nan 8.210 nan 0.000 0.410 213 M N 0.826 120.421 119.600 -0.009 0.000 2.080 213 M HA -0.266 4.211 4.480 -0.005 0.000 0.260 213 M C 2.431 178.679 176.300 -0.087 0.000 1.068 213 M CA 2.403 57.678 55.300 -0.042 0.000 1.109 213 M CB -0.190 32.361 32.600 -0.082 0.000 1.342 213 M HN 0.262 nan 8.290 nan 0.000 0.405 214 A N -0.008 122.724 122.820 -0.146 0.000 1.892 214 A HA -0.293 4.024 4.320 -0.005 0.000 0.218 214 A C 1.970 179.556 177.584 0.003 0.000 1.188 214 A CA 2.297 54.267 52.037 -0.111 0.000 0.631 214 A CB -1.142 17.808 19.000 -0.085 0.000 0.822 214 A HN 0.755 nan 8.150 nan 0.000 0.447 215 E N -0.234 119.960 120.200 -0.009 0.000 2.110 215 E HA -0.161 4.186 4.350 -0.005 0.000 0.193 215 E C 1.917 178.532 176.600 0.024 0.000 0.988 215 E CA 1.104 57.510 56.400 0.010 0.000 0.804 215 E CB -0.220 29.517 29.700 0.062 0.000 0.745 215 E HN 0.645 nan 8.360 nan 0.000 0.458 216 L N 0.359 121.600 121.223 0.030 0.000 2.083 216 L HA -0.180 4.157 4.340 -0.005 0.000 0.209 216 L C 2.472 179.367 176.870 0.042 0.000 1.083 216 L CA 0.797 55.660 54.840 0.039 0.000 0.752 216 L CB -0.359 41.730 42.059 0.050 0.000 0.899 216 L HN 0.277 nan 8.230 nan 0.000 0.433 217 L N -0.665 120.580 121.223 0.037 0.000 2.072 217 L HA -0.118 4.219 4.340 -0.005 0.000 0.205 217 L C 2.598 179.503 176.870 0.058 0.000 1.079 217 L CA 1.743 56.615 54.840 0.052 0.000 0.752 217 L CB -0.638 41.444 42.059 0.039 0.000 0.906 217 L HN 0.393 nan 8.230 nan 0.000 0.436 218 T N -4.725 109.861 114.554 0.052 0.000 3.037 218 T HA 0.250 4.597 4.350 -0.005 0.000 0.251 218 T C 1.543 176.237 174.700 -0.011 0.000 1.079 218 T CA 0.488 62.600 62.100 0.020 0.000 1.067 218 T CB 0.696 69.560 68.868 -0.007 0.000 0.948 218 T HN 0.407 nan 8.240 nan 0.000 0.496 219 G N 2.140 110.936 108.800 -0.006 0.000 2.184 219 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.264 219 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.264 219 G C 0.097 174.976 174.900 -0.035 0.000 0.975 219 G CA 0.129 45.221 45.100 -0.014 0.000 0.642 219 G HN 0.766 nan 8.290 nan 0.000 0.536 220 R N 0.190 120.652 120.500 -0.062 0.000 2.711 220 R HA 0.581 4.918 4.340 -0.005 0.000 0.284 220 R C -0.302 175.908 176.300 -0.150 0.000 0.968 220 R CA -0.564 55.469 56.100 -0.112 0.000 0.924 220 R CB 1.067 31.282 30.300 -0.141 0.000 1.162 220 R HN 0.093 nan 8.270 nan 0.000 0.465 221 T N 2.979 117.404 114.554 -0.216 0.000 2.908 221 T HA -0.026 4.321 4.350 -0.005 0.000 0.301 221 T C 1.578 176.049 174.700 -0.381 0.000 1.019 221 T CA -0.010 61.901 62.100 -0.315 0.000 1.152 221 T CB 0.562 69.075 68.868 -0.592 0.000 0.966 221 T HN 0.446 nan 8.240 nan 0.000 0.540 222 L N 2.384 123.354 121.223 -0.422 0.000 1.976 222 L HA 0.037 4.374 4.340 -0.005 0.000 0.209 222 L C 0.266 176.666 176.870 -0.783 0.000 1.071 222 L CA 1.716 56.155 54.840 -0.669 0.000 0.746 222 L CB 0.032 41.543 42.059 -0.913 0.000 0.890 222 L HN 0.646 nan 8.230 nan 0.000 0.432 223 F N 0.386 120.191 119.950 -0.242 0.000 2.453 223 F HA 0.307 4.832 4.527 -0.004 0.000 0.358 223 F C -1.993 173.585 175.800 -0.370 0.000 1.129 223 F CA -1.890 55.994 58.000 -0.194 0.000 1.200 223 F CB 0.429 39.409 39.000 -0.034 0.000 1.431 223 F HN -0.002 nan 8.300 nan 0.000 0.503 224 P HA 0.089 nan 4.420 nan 0.000 0.226 224 P C 0.636 177.823 177.300 -0.188 0.000 1.783 224 P CA 0.232 62.773 63.100 -0.932 0.000 0.980 224 P CB 0.088 31.293 31.700 -0.825 0.000 1.967 225 G N 1.207 110.118 108.800 0.185 0.000 2.491 225 G HA2 0.175 4.132 3.960 -0.005 0.000 0.238 225 G HA3 0.175 4.132 3.960 -0.005 0.000 0.238 225 G C 1.148 176.302 174.900 0.424 0.000 1.277 225 G CA -0.054 45.228 45.100 0.305 0.000 0.851 225 G HN 0.341 nan 8.290 nan 0.000 0.573 226 T N -1.799 112.905 114.554 0.251 0.000 3.051 226 T HA 0.193 4.540 4.350 -0.005 0.000 0.255 226 T C 0.496 175.296 174.700 0.167 0.000 1.085 226 T CA 0.997 63.224 62.100 0.213 0.000 1.109 226 T CB -0.070 68.882 68.868 0.140 0.000 0.921 226 T HN 0.702 nan 8.240 nan 0.000 0.488 227 D N -1.518 118.978 120.400 0.159 0.000 2.825 227 D HA 0.253 4.890 4.640 -0.005 0.000 0.327 227 D C 0.521 176.945 176.300 0.206 0.000 1.277 227 D CA -0.932 53.168 54.000 0.167 0.000 0.950 227 D CB 0.103 40.957 40.800 0.090 0.000 1.438 227 D HN 0.022 nan 8.370 nan 0.000 0.526 228 H N -0.889 118.174 119.070 -0.010 0.000 2.423 228 H HA 0.070 4.622 4.556 -0.005 0.000 0.297 228 H C 1.480 176.767 175.328 -0.067 0.000 1.075 228 H CA 0.866 56.896 56.048 -0.030 0.000 1.342 228 H CB 0.231 29.965 29.762 -0.047 0.000 1.395 228 H HN 0.243 nan 8.280 nan 0.000 0.530 229 I N 0.573 121.151 120.570 0.013 0.000 2.193 229 I HA -0.228 3.939 4.170 -0.005 0.000 0.240 229 I C 2.426 178.530 176.117 -0.021 0.000 1.084 229 I CA 1.242 62.454 61.300 -0.147 0.000 1.365 229 I CB -0.173 37.661 38.000 -0.277 0.000 1.064 229 I HN 0.123 nan 8.210 nan 0.000 0.410 230 D N 0.592 121.020 120.400 0.047 0.000 2.149 230 D HA -0.291 4.346 4.640 -0.005 0.000 0.194 230 D C 2.098 178.457 176.300 0.098 0.000 1.001 230 D CA 1.579 55.636 54.000 0.095 0.000 0.849 230 D CB -0.046 40.817 40.800 0.104 0.000 0.939 230 D HN 0.151 nan 8.370 nan 0.000 0.449 231 Q N -0.645 119.207 119.800 0.087 0.000 2.077 231 Q HA -0.125 4.212 4.340 -0.005 0.000 0.206 231 Q C 1.996 177.994 176.000 -0.003 0.000 0.989 231 Q CA 1.181 57.022 55.803 0.062 0.000 0.853 231 Q CB -0.545 28.210 28.738 0.028 0.000 0.907 231 Q HN 0.295 nan 8.270 nan 0.000 0.418 232 L N 0.541 121.770 121.223 0.009 0.000 2.083 232 L HA -0.140 4.197 4.340 -0.005 0.000 0.209 232 L C 2.027 178.953 176.870 0.093 0.000 1.083 232 L CA 1.746 56.605 54.840 0.032 0.000 0.752 232 L CB -0.893 41.220 42.059 0.090 0.000 0.899 232 L HN 0.233 nan 8.230 nan 0.000 0.433 233 K N -0.569 119.926 120.400 0.158 0.000 1.991 233 K HA -0.168 4.149 4.320 -0.005 0.000 0.212 233 K C 2.076 178.723 176.600 0.078 0.000 1.049 233 K CA 1.292 57.663 56.287 0.140 0.000 0.932 233 K CB -0.419 32.174 32.500 0.155 0.000 0.717 233 K HN 0.268 nan 8.250 nan 0.000 0.441 234 L N 0.926 122.197 121.223 0.080 0.000 2.012 234 L HA -0.221 4.116 4.340 -0.005 0.000 0.210 234 L C 2.518 179.436 176.870 0.079 0.000 1.073 234 L CA 1.249 56.167 54.840 0.129 0.000 0.748 234 L CB -0.610 41.568 42.059 0.197 0.000 0.891 234 L HN 0.205 nan 8.230 nan 0.000 0.431 235 I N -0.037 120.397 120.570 -0.226 0.000 2.163 235 I HA -0.339 3.828 4.170 -0.005 0.000 0.243 235 I C 2.489 178.573 176.117 -0.055 0.000 1.085 235 I CA 1.558 62.575 61.300 -0.472 0.000 1.347 235 I CB -0.321 37.402 38.000 -0.461 0.000 1.044 235 I HN 0.235 nan 8.210 nan 0.000 0.408 236 L N 0.036 121.262 121.223 0.006 0.000 2.131 236 L HA -0.186 4.151 4.340 -0.005 0.000 0.210 236 L C 2.676 179.590 176.870 0.073 0.000 1.092 236 L CA 1.239 56.111 54.840 0.054 0.000 0.759 236 L CB -0.599 41.481 42.059 0.036 0.000 0.903 236 L HN 0.128 nan 8.230 nan 0.000 0.435 237 R N -0.362 120.183 120.500 0.074 0.000 2.091 237 R HA -0.203 4.134 4.340 -0.005 0.000 0.238 237 R C 2.182 178.532 176.300 0.083 0.000 1.136 237 R CA 1.583 57.724 56.100 0.068 0.000 0.959 237 R CB -0.442 29.895 30.300 0.061 0.000 0.856 237 R HN 0.194 nan 8.270 nan 0.000 0.437 238 L N 0.202 121.511 121.223 0.144 0.000 2.034 238 L HA -0.082 4.255 4.340 -0.005 0.000 0.203 238 L C 2.021 179.000 176.870 0.181 0.000 1.074 238 L CA 1.521 56.434 54.840 0.121 0.000 0.748 238 L CB -0.309 41.878 42.059 0.215 0.000 0.905 238 L HN 0.081 nan 8.230 nan 0.000 0.439 239 V N -1.861 118.208 119.914 0.258 0.000 3.306 239 V HA 0.450 4.567 4.120 -0.005 0.000 0.264 239 V C 1.064 177.289 176.094 0.218 0.000 1.149 239 V CA 0.156 62.651 62.300 0.326 0.000 1.143 239 V CB -1.624 30.419 31.823 0.366 0.000 0.767 239 V HN 0.730 nan 8.190 nan 0.000 0.476 240 G N 1.135 110.026 108.800 0.151 0.000 2.716 240 G HA2 -0.064 3.893 3.960 -0.005 0.000 0.686 240 G HA3 -0.064 3.893 3.960 -0.005 0.000 0.686 240 G C -0.180 174.770 174.900 0.083 0.000 1.337 240 G CA -0.216 44.946 45.100 0.103 0.000 0.829 240 G HN 1.509 nan 8.290 nan 0.000 0.599 241 T N 0.593 115.179 114.554 0.054 0.000 2.937 241 T HA 0.470 4.817 4.350 -0.005 0.000 0.316 241 T C -1.666 173.064 174.700 0.051 0.000 1.079 241 T CA -0.172 61.952 62.100 0.039 0.000 1.131 241 T CB 0.809 69.686 68.868 0.015 0.000 1.000 241 T HN 0.544 nan 8.240 nan 0.000 0.549 242 P HA 0.315 nan 4.420 nan 0.000 0.268 242 P C 0.682 178.013 177.300 0.051 0.000 1.205 242 P CA -0.124 63.013 63.100 0.061 0.000 0.771 242 P CB 0.189 31.932 31.700 0.071 0.000 0.858 243 G N 1.586 110.417 108.800 0.052 0.000 2.636 243 G HA2 0.267 4.224 3.960 -0.005 0.000 0.246 243 G HA3 0.267 4.224 3.960 -0.005 0.000 0.246 243 G C 1.244 176.169 174.900 0.043 0.000 1.216 243 G CA 0.055 45.181 45.100 0.043 0.000 0.854 243 G HN 0.528 nan 8.290 nan 0.000 0.572 244 A N 0.925 123.766 122.820 0.035 0.000 1.909 244 A HA -0.246 4.072 4.320 -0.005 0.000 0.221 244 A C 2.177 179.785 177.584 0.041 0.000 1.223 244 A CA 2.655 54.712 52.037 0.033 0.000 0.658 244 A CB -0.684 18.332 19.000 0.026 0.000 0.831 244 A HN 0.817 nan 8.150 nan 0.000 0.462 245 E N -0.415 119.810 120.200 0.042 0.000 2.333 245 E HA -0.091 4.256 4.350 -0.005 0.000 0.198 245 E C 1.582 178.219 176.600 0.063 0.000 1.007 245 E CA 1.062 57.490 56.400 0.046 0.000 0.845 245 E CB -0.311 29.413 29.700 0.039 0.000 0.766 245 E HN 0.485 nan 8.360 nan 0.000 0.507 246 L N -0.010 121.256 121.223 0.071 0.000 2.388 246 L HA 0.242 4.579 4.340 -0.005 0.000 0.209 246 L C 1.912 178.857 176.870 0.125 0.000 1.061 246 L CA 0.716 55.617 54.840 0.101 0.000 0.834 246 L CB -0.407 41.706 42.059 0.091 0.000 1.029 246 L HN 0.228 nan 8.230 nan 0.000 0.473 247 L N 0.107 121.382 121.223 0.087 0.000 2.046 247 L HA -0.251 4.086 4.340 -0.005 0.000 0.208 247 L C 2.427 179.334 176.870 0.062 0.000 1.077 247 L CA 1.188 56.069 54.840 0.070 0.000 0.747 247 L CB -0.545 41.539 42.059 0.042 0.000 0.896 247 L HN 0.213 nan 8.230 nan 0.000 0.432 248 K N 0.321 120.757 120.400 0.059 0.000 2.259 248 K HA -0.253 4.064 4.320 -0.005 0.000 0.206 248 K C 1.749 178.391 176.600 0.070 0.000 1.044 248 K CA 1.559 57.878 56.287 0.053 0.000 0.931 248 K CB -0.112 32.420 32.500 0.054 0.000 0.726 248 K HN 0.364 nan 8.250 nan 0.000 0.467 249 K N -0.088 120.385 120.400 0.123 0.000 2.404 249 K HA 0.098 4.415 4.320 -0.005 0.000 0.194 249 K C 1.619 178.276 176.600 0.096 0.000 1.023 249 K CA -0.075 56.332 56.287 0.199 0.000 1.094 249 K CB 0.381 33.101 32.500 0.365 0.000 0.841 249 K HN 0.042 nan 8.250 nan 0.000 0.523 250 I N 0.316 120.865 120.570 -0.036 0.000 2.193 250 I HA -0.220 3.947 4.170 -0.005 0.000 0.240 250 I C 1.876 177.769 176.117 -0.374 0.000 1.084 250 I CA 1.169 62.295 61.300 -0.288 0.000 1.365 250 I CB -0.698 37.206 38.000 -0.160 0.000 1.064 250 I HN 0.248 nan 8.210 nan 0.000 0.410 251 S N -0.168 115.412 115.700 -0.200 0.000 1.356 251 S HA -0.241 4.226 4.470 -0.005 0.000 0.247 251 S C 0.984 175.485 174.600 -0.164 0.000 0.644 251 S CA 1.272 59.365 58.200 -0.178 0.000 1.137 251 S CB -1.797 61.264 63.200 -0.232 0.000 1.260 251 S HN 0.516 nan 8.310 nan 0.000 0.500 252 S N 1.736 117.306 115.700 -0.217 0.000 2.515 252 S HA 0.279 4.746 4.470 -0.005 0.000 0.285 252 S C 0.736 175.278 174.600 -0.098 0.000 1.265 252 S CA 1.035 59.143 58.200 -0.152 0.000 1.079 252 S CB 1.133 64.234 63.200 -0.165 0.000 0.877 252 S HN 0.601 nan 8.310 nan 0.000 0.493 253 E N 3.415 123.575 120.200 -0.067 0.000 2.158 253 E HA -0.071 4.276 4.350 -0.005 0.000 0.191 253 E C 2.049 178.637 176.600 -0.019 0.000 0.982 253 E CA 1.399 57.775 56.400 -0.040 0.000 0.823 253 E CB -0.069 29.612 29.700 -0.032 0.000 0.766 253 E HN 0.861 nan 8.360 nan 0.000 0.468 254 S N 0.057 115.744 115.700 -0.020 0.000 2.387 254 S HA -0.039 4.428 4.470 -0.005 0.000 0.226 254 S C 2.229 176.853 174.600 0.041 0.000 1.026 254 S CA 0.681 58.886 58.200 0.008 0.000 0.972 254 S CB -0.252 62.944 63.200 -0.006 0.000 0.814 254 S HN 0.316 nan 8.310 nan 0.000 0.477 255 A N 3.094 125.917 122.820 0.005 0.000 1.877 255 A HA -0.115 4.202 4.320 -0.005 0.000 0.216 255 A C 2.329 179.955 177.584 0.071 0.000 1.186 255 A CA 1.688 53.745 52.037 0.034 0.000 0.620 255 A CB -0.838 18.138 19.000 -0.041 0.000 0.822 255 A HN 0.611 nan 8.150 nan 0.000 0.443 256 R N -0.200 120.308 120.500 0.015 0.000 2.080 256 R HA -0.193 4.144 4.340 -0.005 0.000 0.236 256 R C 1.743 178.057 176.300 0.023 0.000 1.137 256 R CA 2.015 58.122 56.100 0.011 0.000 0.943 256 R CB -0.508 29.783 30.300 -0.015 0.000 0.846 256 R HN 0.514 nan 8.270 nan 0.000 0.431 257 N N 0.048 118.766 118.700 0.030 0.000 2.120 257 N HA -0.217 4.520 4.740 -0.005 0.000 0.188 257 N C 1.605 177.134 175.510 0.032 0.000 1.024 257 N CA 1.412 54.477 53.050 0.025 0.000 0.852 257 N CB -0.694 37.810 38.487 0.028 0.000 1.003 257 N HN 0.343 nan 8.380 nan 0.000 0.424 258 Y N 1.533 121.825 120.300 -0.014 0.000 2.128 258 Y HA -0.103 4.443 4.550 -0.007 0.000 0.284 258 Y C 2.226 178.124 175.900 -0.003 0.000 1.154 258 Y CA 1.343 59.438 58.100 -0.008 0.000 1.149 258 Y CB -0.408 38.047 38.460 -0.008 0.000 0.976 258 Y HN -0.053 nan 8.280 nan 0.000 0.505 259 I N 0.050 120.594 120.570 -0.044 0.000 2.252 259 I HA -0.336 3.831 4.170 -0.005 0.000 0.245 259 I C 2.332 178.372 176.117 -0.129 0.000 1.102 259 I CA 1.705 62.950 61.300 -0.091 0.000 1.385 259 I CB -0.382 37.636 38.000 0.029 0.000 1.064 259 I HN 0.303 nan 8.210 nan 0.000 0.414 260 Q N 0.160 119.910 119.800 -0.084 0.000 2.230 260 Q HA -0.055 4.282 4.340 -0.005 0.000 0.202 260 Q C 1.307 177.251 176.000 -0.095 0.000 0.963 260 Q CA 0.813 56.575 55.803 -0.068 0.000 0.866 260 Q CB -0.049 28.669 28.738 -0.033 0.000 0.931 260 Q HN 0.587 nan 8.270 nan 0.000 0.452 261 S N 0.817 116.437 115.700 -0.134 0.000 2.606 261 S HA 0.247 4.714 4.470 -0.005 0.000 0.257 261 S C 0.365 174.858 174.600 -0.177 0.000 1.327 261 S CA -0.427 57.691 58.200 -0.137 0.000 0.984 261 S CB 0.407 63.529 63.200 -0.131 0.000 0.941 261 S HN 0.458 nan 8.310 nan 0.000 0.576 262 L N -2.502 118.643 121.223 -0.129 0.000 0.588 262 L HA -0.117 4.220 4.340 -0.005 0.000 0.356 262 L C -0.600 176.226 176.870 -0.074 0.000 1.005 262 L CA 0.119 54.896 54.840 -0.105 0.000 1.223 262 L CB -2.330 39.645 42.059 -0.141 0.000 0.021 262 L HN 0.859 nan 8.230 nan 0.000 0.093 263 T N 3.677 118.202 114.554 -0.048 0.000 2.784 263 T HA 0.121 4.468 4.350 -0.005 0.000 0.291 263 T C 0.437 175.119 174.700 -0.029 0.000 0.942 263 T CA 0.113 62.194 62.100 -0.031 0.000 1.161 263 T CB 0.481 69.337 68.868 -0.020 0.000 0.885 263 T HN 0.595 nan 8.240 nan 0.000 0.534 264 Q N 1.982 121.767 119.800 -0.025 0.000 3.089 264 Q HA -0.127 4.210 4.340 -0.005 0.000 0.398 264 Q C -0.159 175.838 176.000 -0.005 0.000 1.125 264 Q CA 0.692 56.486 55.803 -0.014 0.000 1.180 264 Q CB 0.073 28.809 28.738 -0.004 0.000 1.134 264 Q HN 0.502 nan 8.270 nan 0.000 0.478 265 M N 5.679 125.280 119.600 0.002 0.000 1.960 265 M HA 0.358 4.835 4.480 -0.005 0.000 0.271 265 M C -2.619 173.698 176.300 0.029 0.000 0.862 265 M CA -2.267 53.040 55.300 0.012 0.000 0.854 265 M CB 1.385 33.990 32.600 0.009 0.000 1.575 265 M HN 0.200 nan 8.290 nan 0.000 0.375 266 P HA 0.251 nan 4.420 nan 0.000 0.293 266 P C -1.209 176.133 177.300 0.071 0.000 1.304 266 P CA -0.715 62.416 63.100 0.051 0.000 0.767 266 P CB 0.456 32.181 31.700 0.043 0.000 1.247 267 K N 1.192 121.649 120.400 0.096 0.000 2.405 267 K HA -0.026 4.291 4.320 -0.005 0.000 0.273 267 K C 0.188 176.871 176.600 0.139 0.000 1.116 267 K CA 0.389 56.764 56.287 0.146 0.000 1.155 267 K CB -0.509 32.084 32.500 0.156 0.000 0.858 267 K HN 0.343 nan 8.250 nan 0.000 0.477 268 M N 3.024 122.705 119.600 0.135 0.000 2.219 268 M HA -0.028 4.449 4.480 -0.005 0.000 0.307 268 M C 0.473 176.874 176.300 0.167 0.000 1.116 268 M CA 0.274 55.626 55.300 0.087 0.000 1.181 268 M CB 0.209 32.804 32.600 -0.008 0.000 1.410 268 M HN 0.513 nan 8.290 nan 0.000 0.454 269 N N 1.605 120.371 118.700 0.110 0.000 2.415 269 N HA 0.118 4.855 4.740 -0.005 0.000 0.246 269 N C 0.337 175.968 175.510 0.201 0.000 1.078 269 N CA 0.142 53.291 53.050 0.166 0.000 0.942 269 N CB 0.461 39.005 38.487 0.096 0.000 1.140 269 N HN 0.544 nan 8.380 nan 0.000 0.501 270 F N 1.657 121.656 119.950 0.081 0.000 2.111 270 F HA -0.344 4.179 4.527 -0.006 0.000 0.300 270 F C 2.365 178.278 175.800 0.187 0.000 1.088 270 F CA 1.550 59.665 58.000 0.191 0.000 1.243 270 F CB 0.073 39.200 39.000 0.210 0.000 0.996 270 F HN 0.571 nan 8.300 nan 0.000 0.483 271 A N 0.207 123.200 122.820 0.287 0.000 1.940 271 A HA -0.220 4.097 4.320 -0.005 0.000 0.219 271 A C 1.822 179.451 177.584 0.076 0.000 1.176 271 A CA 1.962 54.101 52.037 0.170 0.000 0.631 271 A CB -0.676 18.393 19.000 0.115 0.000 0.814 271 A HN 0.407 nan 8.150 nan 0.000 0.446 272 N N -0.194 118.523 118.700 0.029 0.000 2.512 272 N HA -0.033 4.704 4.740 -0.005 0.000 0.183 272 N C 1.348 176.772 175.510 -0.144 0.000 1.073 272 N CA 1.314 54.340 53.050 -0.040 0.000 0.911 272 N CB -0.103 38.364 38.487 -0.033 0.000 0.964 272 N HN 0.360 nan 8.380 nan 0.000 0.447 273 V N -0.594 119.164 119.914 -0.260 0.000 2.672 273 V HA 0.091 4.208 4.120 -0.005 0.000 0.242 273 V C 0.790 176.416 176.094 -0.779 0.000 1.059 273 V CA 0.780 62.716 62.300 -0.606 0.000 1.081 273 V CB -0.371 30.872 31.823 -0.967 0.000 0.752 273 V HN 0.046 nan 8.190 nan 0.000 0.472 274 F N 0.688 120.577 119.950 -0.101 0.000 2.713 274 F HA 0.419 4.943 4.527 -0.005 0.000 0.294 274 F C 0.518 176.292 175.800 -0.044 0.000 1.152 274 F CA -0.960 56.993 58.000 -0.078 0.000 1.385 274 F CB -0.870 38.086 39.000 -0.073 0.000 0.981 274 F HN 0.003 nan 8.300 nan 0.000 0.514 275 I N 1.013 121.591 120.570 0.013 0.000 2.996 275 I HA 0.109 4.276 4.170 -0.005 0.000 0.310 275 I C 1.455 177.590 176.117 0.030 0.000 1.225 275 I CA 0.641 61.952 61.300 0.018 0.000 1.442 275 I CB -0.879 37.110 38.000 -0.018 0.000 1.334 275 I HN 0.481 nan 8.210 nan 0.000 0.550 276 G N 3.180 112.004 108.800 0.040 0.000 2.241 276 G HA2 -0.130 3.827 3.960 -0.005 0.000 0.244 276 G HA3 -0.130 3.827 3.960 -0.005 0.000 0.244 276 G C 0.475 175.407 174.900 0.054 0.000 0.998 276 G CA 0.010 45.134 45.100 0.039 0.000 0.621 276 G HN 1.182 nan 8.290 nan 0.000 0.519 277 A N 0.283 123.148 122.820 0.074 0.000 2.386 277 A HA 0.549 4.866 4.320 -0.005 0.000 0.248 277 A C 0.760 178.374 177.584 0.050 0.000 1.082 277 A CA 0.480 52.557 52.037 0.066 0.000 0.789 277 A CB 0.190 19.230 19.000 0.065 0.000 1.025 277 A HN 0.899 nan 8.150 nan 0.000 0.490 278 N N 1.539 120.273 118.700 0.057 0.000 2.217 278 N HA -0.030 4.707 4.740 -0.005 0.000 0.268 278 N C -1.766 173.752 175.510 0.014 0.000 1.290 278 N CA -0.957 52.134 53.050 0.068 0.000 0.831 278 N CB 0.682 39.269 38.487 0.167 0.000 1.057 278 N HN 0.209 nan 8.380 nan 0.000 0.481 279 P HA -0.092 nan 4.420 nan 0.000 0.219 279 P C 1.369 178.659 177.300 -0.016 0.000 1.146 279 P CA 1.035 64.142 63.100 0.011 0.000 0.808 279 P CB 0.244 31.959 31.700 0.026 0.000 0.779 280 L N -1.477 119.754 121.223 0.013 0.000 2.201 280 L HA -0.095 4.242 4.340 -0.005 0.000 0.212 280 L C 2.409 179.128 176.870 -0.252 0.000 1.105 280 L CA 1.213 56.075 54.840 0.037 0.000 0.775 280 L CB -1.004 41.171 42.059 0.193 0.000 0.913 280 L HN -0.037 nan 8.230 nan 0.000 0.440 281 A N -0.123 122.352 122.820 -0.575 0.000 1.898 281 A HA -0.105 4.212 4.320 -0.005 0.000 0.216 281 A C 2.316 179.565 177.584 -0.559 0.000 1.181 281 A CA 1.430 52.852 52.037 -1.025 0.000 0.620 281 A CB -0.668 17.815 19.000 -0.862 0.000 0.819 281 A HN 0.169 nan 8.150 nan 0.000 0.442 282 V N 0.587 120.316 119.914 -0.309 0.000 2.287 282 V HA -0.298 3.819 4.120 -0.005 0.000 0.248 282 V C 2.307 178.309 176.094 -0.152 0.000 1.053 282 V CA 2.532 64.728 62.300 -0.173 0.000 1.027 282 V CB -0.968 30.865 31.823 0.017 0.000 0.646 282 V HN 0.712 nan 8.190 nan 0.000 0.447 283 D N -0.174 120.151 120.400 -0.125 0.000 2.123 283 D HA -0.201 4.436 4.640 -0.005 0.000 0.196 283 D C 1.975 178.169 176.300 -0.177 0.000 0.992 283 D CA 1.390 55.340 54.000 -0.084 0.000 0.833 283 D CB -0.117 40.714 40.800 0.052 0.000 0.954 283 D HN 0.305 nan 8.370 nan 0.000 0.455 284 L N 0.165 121.163 121.223 -0.374 0.000 2.017 284 L HA -0.053 4.284 4.340 -0.005 0.000 0.208 284 L C 2.102 178.754 176.870 -0.363 0.000 1.073 284 L CA 1.430 55.912 54.840 -0.597 0.000 0.745 284 L CB -0.603 40.930 42.059 -0.878 0.000 0.894 284 L HN 0.191 nan 8.230 nan 0.000 0.432 285 L N -0.327 120.684 121.223 -0.354 0.000 1.997 285 L HA -0.288 4.049 4.340 -0.005 0.000 0.216 285 L C 2.606 179.373 176.870 -0.171 0.000 1.074 285 L CA 1.957 56.644 54.840 -0.255 0.000 0.763 285 L CB -0.806 41.041 42.059 -0.355 0.000 0.890 285 L HN 0.394 nan 8.230 nan 0.000 0.434 286 E N 0.085 120.079 120.200 -0.344 0.000 2.160 286 E HA -0.255 4.092 4.350 -0.005 0.000 0.195 286 E C 1.985 178.377 176.600 -0.346 0.000 0.991 286 E CA 1.192 57.166 56.400 -0.711 0.000 0.810 286 E CB -0.113 29.164 29.700 -0.704 0.000 0.742 286 E HN 0.534 nan 8.360 nan 0.000 0.466 287 K N -0.303 119.969 120.400 -0.214 0.000 2.400 287 K HA 0.104 4.421 4.320 -0.005 0.000 0.194 287 K C 1.908 178.473 176.600 -0.058 0.000 1.033 287 K CA 0.416 56.637 56.287 -0.111 0.000 1.021 287 K CB 0.213 32.669 32.500 -0.074 0.000 0.808 287 K HN 0.092 nan 8.250 nan 0.000 0.505 288 M N 0.030 119.582 119.600 -0.080 0.000 2.429 288 M HA 0.057 4.534 4.480 -0.005 0.000 0.265 288 M C 0.782 177.081 176.300 -0.002 0.000 1.120 288 M CA 0.869 56.148 55.300 -0.035 0.000 1.173 288 M CB 0.351 32.898 32.600 -0.089 0.000 1.343 288 M HN -0.014 nan 8.290 nan 0.000 0.464 289 L N 1.754 122.935 121.223 -0.071 0.000 2.934 289 L HA 0.218 4.555 4.340 -0.005 0.000 0.233 289 L C -0.718 176.279 176.870 0.212 0.000 1.358 289 L CA -0.619 54.131 54.840 -0.151 0.000 1.233 289 L CB -0.354 41.627 42.059 -0.130 0.000 1.594 289 L HN -0.038 nan 8.230 nan 0.000 0.439 290 V N 0.490 120.581 119.914 0.295 0.000 2.481 290 V HA 0.085 4.202 4.120 -0.005 0.000 0.286 290 V C 1.212 177.535 176.094 0.382 0.000 1.042 290 V CA -0.578 61.885 62.300 0.271 0.000 0.928 290 V CB 2.293 34.194 31.823 0.130 0.000 0.986 290 V HN 0.318 nan 8.190 nan 0.000 0.462 291 L N 2.178 123.559 121.223 0.263 0.000 2.042 291 L HA -0.043 4.294 4.340 -0.005 0.000 0.210 291 L C 1.279 178.145 176.870 -0.006 0.000 1.076 291 L CA 1.613 56.511 54.840 0.097 0.000 0.749 291 L CB -0.659 41.443 42.059 0.072 0.000 0.893 291 L HN 0.781 nan 8.230 nan 0.000 0.432 292 D N -1.374 119.040 120.400 0.023 0.000 2.352 292 D HA 0.030 4.667 4.640 -0.005 0.000 0.245 292 D C 1.330 177.613 176.300 -0.030 0.000 1.224 292 D CA 0.484 54.466 54.000 -0.030 0.000 0.879 292 D CB 1.026 41.827 40.800 0.002 0.000 1.057 292 D HN 0.209 nan 8.370 nan 0.000 0.491 293 S N 2.590 118.232 115.700 -0.097 0.000 2.447 293 S HA -0.163 4.304 4.470 -0.005 0.000 0.233 293 S C 1.217 175.792 174.600 -0.041 0.000 1.006 293 S CA 0.467 58.627 58.200 -0.066 0.000 0.957 293 S CB 0.065 63.184 63.200 -0.134 0.000 0.773 293 S HN 0.415 nan 8.310 nan 0.000 0.507 294 D N 1.877 122.245 120.400 -0.054 0.000 2.221 294 D HA -0.025 4.612 4.640 -0.005 0.000 0.204 294 D C 1.431 177.730 176.300 -0.002 0.000 0.982 294 D CA 0.996 54.979 54.000 -0.027 0.000 0.857 294 D CB -0.039 40.745 40.800 -0.027 0.000 0.934 294 D HN 0.389 nan 8.370 nan 0.000 0.475 295 K N 0.239 120.643 120.400 0.008 0.000 2.373 295 K HA 0.159 4.476 4.320 -0.005 0.000 0.202 295 K C 0.416 177.035 176.600 0.032 0.000 1.025 295 K CA -0.315 55.983 56.287 0.019 0.000 1.115 295 K CB 1.051 33.562 32.500 0.020 0.000 0.858 295 K HN -0.031 nan 8.250 nan 0.000 0.525 296 R N 1.237 121.762 120.500 0.042 0.000 2.390 296 R HA 0.246 4.583 4.340 -0.005 0.000 0.291 296 R C 0.181 176.513 176.300 0.053 0.000 1.070 296 R CA -0.241 55.897 56.100 0.063 0.000 1.014 296 R CB 0.515 30.872 30.300 0.096 0.000 1.007 296 R HN 0.085 nan 8.270 nan 0.000 0.466 297 I N 3.050 123.649 120.570 0.048 0.000 2.815 297 I HA -0.088 4.079 4.170 -0.005 0.000 0.291 297 I C 0.509 176.664 176.117 0.063 0.000 1.209 297 I CA 0.644 61.974 61.300 0.050 0.000 1.431 297 I CB 0.664 38.688 38.000 0.039 0.000 1.351 297 I HN 0.776 nan 8.210 nan 0.000 0.585 298 T N 3.775 118.368 114.554 0.066 0.000 2.847 298 T HA 0.441 4.788 4.350 -0.005 0.000 0.279 298 T C 1.093 175.835 174.700 0.070 0.000 0.984 298 T CA -0.200 61.949 62.100 0.082 0.000 0.988 298 T CB 1.593 70.508 68.868 0.077 0.000 1.040 298 T HN 0.705 nan 8.240 nan 0.000 0.528 299 A N 1.050 123.916 122.820 0.076 0.000 1.883 299 A HA 0.131 4.448 4.320 -0.005 0.000 0.217 299 A C 2.654 180.233 177.584 -0.008 0.000 1.186 299 A CA 2.029 54.064 52.037 -0.002 0.000 0.624 299 A CB -1.611 17.347 19.000 -0.070 0.000 0.822 299 A HN 1.261 nan 8.150 nan 0.000 0.444 300 A N -0.846 121.991 122.820 0.029 0.000 1.902 300 A HA -0.214 4.103 4.320 -0.005 0.000 0.217 300 A C 2.131 179.738 177.584 0.038 0.000 1.181 300 A CA 1.736 53.795 52.037 0.037 0.000 0.623 300 A CB -0.586 18.450 19.000 0.060 0.000 0.818 300 A HN 0.657 nan 8.150 nan 0.000 0.443 301 Q N -0.731 119.100 119.800 0.052 0.000 2.119 301 Q HA -0.026 4.311 4.340 -0.005 0.000 0.201 301 Q C 2.364 178.416 176.000 0.086 0.000 0.972 301 Q CA 1.270 57.111 55.803 0.064 0.000 0.847 301 Q CB -0.360 28.420 28.738 0.070 0.000 0.903 301 Q HN 0.680 nan 8.270 nan 0.000 0.433 302 A N 0.744 123.616 122.820 0.086 0.000 1.969 302 A HA -0.126 4.191 4.320 -0.005 0.000 0.218 302 A C 2.018 179.726 177.584 0.207 0.000 1.169 302 A CA 0.890 53.019 52.037 0.154 0.000 0.635 302 A CB -0.569 18.493 19.000 0.104 0.000 0.810 302 A HN 0.291 nan 8.150 nan 0.000 0.445 303 L N -0.934 120.297 121.223 0.013 0.000 2.127 303 L HA -0.182 4.155 4.340 -0.005 0.000 0.211 303 L C 2.634 179.361 176.870 -0.238 0.000 1.089 303 L CA 1.027 55.815 54.840 -0.087 0.000 0.757 303 L CB -0.309 41.705 42.059 -0.075 0.000 0.899 303 L HN 0.430 nan 8.230 nan 0.000 0.434 304 A N -2.350 120.312 122.820 -0.263 0.000 2.278 304 A HA -0.030 4.287 4.320 -0.005 0.000 0.212 304 A C 0.767 178.367 177.584 0.026 0.000 1.213 304 A CA -0.141 51.691 52.037 -0.342 0.000 0.840 304 A CB -0.681 18.247 19.000 -0.121 0.000 0.866 304 A HN 0.306 nan 8.150 nan 0.000 0.489 305 H N -0.227 118.916 119.070 0.122 0.000 2.582 305 H HA 0.400 4.953 4.556 -0.005 0.000 0.345 305 H C 1.281 176.703 175.328 0.157 0.000 1.104 305 H CA 0.388 56.526 56.048 0.150 0.000 1.390 305 H CB 1.490 31.371 29.762 0.198 0.000 1.461 305 H HN 0.151 nan 8.280 nan 0.000 0.551 306 A N 4.975 127.702 122.820 -0.155 0.000 2.070 306 A HA -0.227 4.090 4.320 -0.005 0.000 0.220 306 A C 1.891 179.526 177.584 0.084 0.000 1.159 306 A CA 0.850 52.870 52.037 -0.030 0.000 0.656 306 A CB -0.811 18.118 19.000 -0.118 0.000 0.800 306 A HN 0.851 nan 8.150 nan 0.000 0.453 307 Y N -0.108 120.211 120.300 0.032 0.000 2.173 307 Y HA -0.264 4.283 4.550 -0.005 0.000 0.282 307 Y C 1.097 176.839 175.900 -0.263 0.000 1.192 307 Y CA 1.670 59.668 58.100 -0.171 0.000 1.176 307 Y CB -0.498 37.718 38.460 -0.405 0.000 0.969 307 Y HN 0.362 nan 8.280 nan 0.000 0.519 308 F N -1.181 118.861 119.950 0.154 0.000 2.668 308 F HA 0.354 4.878 4.527 -0.005 0.000 0.297 308 F C 1.919 177.764 175.800 0.076 0.000 1.124 308 F CA 0.147 58.198 58.000 0.084 0.000 1.353 308 F CB -0.430 38.697 39.000 0.212 0.000 0.992 308 F HN 0.043 nan 8.300 nan 0.000 0.524 309 A N -0.079 122.832 122.820 0.152 0.000 1.978 309 A HA -0.203 4.114 4.320 -0.005 0.000 0.220 309 A C 2.294 179.879 177.584 0.002 0.000 1.170 309 A CA 1.428 53.524 52.037 0.099 0.000 0.636 309 A CB -0.282 18.742 19.000 0.039 0.000 0.810 309 A HN 0.266 nan 8.150 nan 0.000 0.448 310 Q N -1.664 118.084 119.800 -0.087 0.000 2.167 310 Q HA -0.134 4.203 4.340 -0.005 0.000 0.202 310 Q C 1.379 177.076 176.000 -0.506 0.000 0.970 310 Q CA 1.590 57.204 55.803 -0.314 0.000 0.855 310 Q CB -0.283 28.196 28.738 -0.432 0.000 0.911 310 Q HN 0.914 nan 8.270 nan 0.000 0.438 311 Y N -1.799 118.387 120.300 -0.190 0.000 2.558 311 Y HA 0.072 4.619 4.550 -0.005 0.000 0.273 311 Y C 0.904 176.557 175.900 -0.412 0.000 1.100 311 Y CA -0.428 57.408 58.100 -0.441 0.000 1.276 311 Y CB -0.121 37.833 38.460 -0.843 0.000 1.196 311 Y HN 0.106 nan 8.280 nan 0.000 0.527 312 H N 1.896 120.898 119.070 -0.113 0.000 3.094 312 H HA 0.132 4.685 4.556 -0.005 0.000 0.320 312 H C -0.972 174.404 175.328 0.080 0.000 1.000 312 H CA 0.151 56.258 56.048 0.098 0.000 1.413 312 H CB 0.249 30.130 29.762 0.200 0.000 1.405 312 H HN 0.100 nan 8.280 nan 0.000 0.586 313 D N 6.541 126.868 120.400 -0.122 0.000 2.386 313 D HA 0.177 4.814 4.640 -0.005 0.000 0.247 313 D C -2.159 174.011 176.300 -0.216 0.000 1.336 313 D CA -2.081 51.779 54.000 -0.234 0.000 0.976 313 D CB 1.511 42.279 40.800 -0.053 0.000 1.257 313 D HN 0.327 nan 8.370 nan 0.000 0.570 314 P HA -0.067 nan 4.420 nan 0.000 0.223 314 P C 0.236 177.541 177.300 0.008 0.000 1.144 314 P CA 0.855 63.910 63.100 -0.074 0.000 0.783 314 P CB 0.437 32.114 31.700 -0.039 0.000 0.771 315 D N -0.975 119.414 120.400 -0.018 0.000 2.339 315 D HA -0.011 4.626 4.640 -0.005 0.000 0.217 315 D C 0.335 176.647 176.300 0.020 0.000 1.050 315 D CA 0.556 54.560 54.000 0.008 0.000 0.856 315 D CB 0.048 40.845 40.800 -0.005 0.000 0.922 315 D HN 0.186 nan 8.370 nan 0.000 0.518 316 D N 0.775 121.196 120.400 0.034 0.000 2.895 316 D HA 0.076 4.713 4.640 -0.005 0.000 0.350 316 D C -0.630 175.719 176.300 0.081 0.000 1.389 316 D CA -0.148 53.879 54.000 0.046 0.000 0.812 316 D CB 0.028 40.855 40.800 0.045 0.000 1.164 316 D HN -0.099 nan 8.370 nan 0.000 0.455 317 E N 1.397 121.655 120.200 0.097 0.000 3.666 317 E HA 0.230 4.577 4.350 -0.005 0.000 0.230 317 E C -2.450 174.240 176.600 0.150 0.000 1.235 317 E CA -1.524 54.954 56.400 0.130 0.000 1.096 317 E CB 1.563 31.359 29.700 0.160 0.000 1.287 317 E HN 0.227 nan 8.360 nan 0.000 0.406 318 P HA 0.120 nan 4.420 nan 0.000 0.276 318 P C -0.071 177.424 177.300 0.325 0.000 1.252 318 P CA -0.438 62.779 63.100 0.196 0.000 0.802 318 P CB 1.067 32.853 31.700 0.143 0.000 1.035 319 V N -2.652 117.430 119.914 0.279 0.000 3.177 319 V HA 0.934 5.051 4.120 -0.005 0.000 0.319 319 V C -0.235 176.000 176.094 0.235 0.000 1.125 319 V CA -1.395 61.045 62.300 0.232 0.000 1.029 319 V CB 0.972 32.857 31.823 0.103 0.000 1.119 319 V HN 0.711 nan 8.190 nan 0.000 0.452 320 A N 0.330 123.082 122.820 -0.114 0.000 2.306 320 A HA 0.656 4.973 4.320 -0.005 0.000 0.330 320 A C -0.382 177.192 177.584 -0.017 0.000 1.146 320 A CA -0.676 51.222 52.037 -0.231 0.000 0.827 320 A CB 0.301 18.737 19.000 -0.939 0.000 1.178 320 A HN 0.941 nan 8.150 nan 0.000 0.490 321 D N 2.705 123.131 120.400 0.044 0.000 2.525 321 D HA 0.179 4.816 4.640 -0.005 0.000 0.235 321 D C -2.112 174.323 176.300 0.225 0.000 1.137 321 D CA -0.186 53.883 54.000 0.114 0.000 0.868 321 D CB 0.093 40.956 40.800 0.105 0.000 1.180 321 D HN 0.290 nan 8.370 nan 0.000 0.465 322 P HA -0.043 nan 4.420 nan 0.000 0.266 322 P C -0.810 176.615 177.300 0.207 0.000 1.195 322 P CA -0.077 63.113 63.100 0.150 0.000 0.768 322 P CB 0.230 31.982 31.700 0.086 0.000 0.838 323 Y N 2.320 122.579 120.300 -0.069 0.000 2.331 323 Y HA 0.308 4.855 4.550 -0.005 0.000 0.338 323 Y C -0.220 175.613 175.900 -0.112 0.000 0.992 323 Y CA -1.114 56.812 58.100 -0.290 0.000 1.121 323 Y CB 0.892 39.000 38.460 -0.588 0.000 1.184 323 Y HN 0.242 nan 8.280 nan 0.000 0.469 324 D N 5.437 125.577 120.400 -0.433 0.000 2.365 324 D HA 0.083 4.720 4.640 -0.005 0.000 0.237 324 D C -0.162 175.837 176.300 -0.502 0.000 1.190 324 D CA -0.118 53.688 54.000 -0.323 0.000 0.867 324 D CB 0.651 41.377 40.800 -0.123 0.000 1.050 324 D HN 0.772 nan 8.370 nan 0.000 0.491 325 Q N 1.854 121.419 119.800 -0.393 0.000 2.186 325 Q HA 0.118 4.455 4.340 -0.005 0.000 0.241 325 Q C 0.563 176.371 176.000 -0.319 0.000 0.849 325 Q CA -0.380 55.200 55.803 -0.372 0.000 1.053 325 Q CB 0.204 28.784 28.738 -0.262 0.000 1.146 325 Q HN 0.333 nan 8.270 nan 0.000 0.475 326 S N 0.716 116.339 115.700 -0.129 0.000 2.423 326 S HA -0.190 4.277 4.470 -0.005 0.000 0.231 326 S C 1.681 176.257 174.600 -0.041 0.000 1.014 326 S CA 0.783 58.936 58.200 -0.077 0.000 0.965 326 S CB -0.900 62.294 63.200 -0.010 0.000 0.785 326 S HN 0.638 nan 8.310 nan 0.000 0.495 327 F N 2.804 122.818 119.950 0.107 0.000 2.236 327 F HA -0.007 4.517 4.527 -0.004 0.000 0.302 327 F C 1.944 177.918 175.800 0.289 0.000 1.073 327 F CA 1.274 59.425 58.000 0.250 0.000 1.336 327 F CB -0.846 38.419 39.000 0.442 0.000 1.040 327 F HN 0.054 nan 8.300 nan 0.000 0.507 328 E N 0.584 120.174 120.200 -1.018 0.000 2.267 328 E HA -0.140 4.207 4.350 -0.005 0.000 0.197 328 E C 1.585 178.093 176.600 -0.153 0.000 0.998 328 E CA 1.217 57.236 56.400 -0.635 0.000 0.830 328 E CB -0.463 28.878 29.700 -0.598 0.000 0.751 328 E HN 0.473 nan 8.360 nan 0.000 0.491 329 S N 0.512 116.165 115.700 -0.078 0.000 2.618 329 S HA 0.173 4.640 4.470 -0.005 0.000 0.242 329 S C 0.208 174.852 174.600 0.074 0.000 0.972 329 S CA -0.097 58.104 58.200 0.001 0.000 1.004 329 S CB 0.203 63.391 63.200 -0.021 0.000 0.778 329 S HN 0.082 nan 8.310 nan 0.000 0.459 330 R N 1.018 121.625 120.500 0.179 0.000 2.750 330 R HA 0.436 4.773 4.340 -0.005 0.000 0.281 330 R C -1.703 174.771 176.300 0.289 0.000 0.972 330 R CA -0.790 55.419 56.100 0.181 0.000 0.912 330 R CB 1.109 31.480 30.300 0.117 0.000 1.187 330 R HN 0.029 nan 8.270 nan 0.000 0.464 331 D N 3.285 123.786 120.400 0.167 0.000 2.441 331 D HA 0.360 4.997 4.640 -0.005 0.000 0.231 331 D C -0.444 175.897 176.300 0.069 0.000 1.073 331 D CA -0.127 53.989 54.000 0.194 0.000 0.850 331 D CB 1.249 42.118 40.800 0.114 0.000 1.062 331 D HN 0.218 nan 8.370 nan 0.000 0.524 332 L N 0.745 121.999 121.223 0.051 0.000 2.283 332 L HA 0.527 4.864 4.340 -0.005 0.000 0.259 332 L C 0.115 176.894 176.870 -0.152 0.000 1.027 332 L CA -1.207 53.451 54.840 -0.304 0.000 0.828 332 L CB 1.484 42.941 42.059 -1.004 0.000 1.380 332 L HN 0.021 nan 8.230 nan 0.000 0.425 333 L N 1.103 122.205 121.223 -0.200 0.000 2.436 333 L HA 0.214 4.551 4.340 -0.005 0.000 0.265 333 L C 1.362 178.220 176.870 -0.020 0.000 1.168 333 L CA -0.145 54.654 54.840 -0.068 0.000 0.815 333 L CB 0.759 42.769 42.059 -0.083 0.000 1.109 333 L HN 0.567 nan 8.230 nan 0.000 0.462 334 I N 0.798 121.429 120.570 0.102 0.000 2.151 334 I HA -0.304 3.863 4.170 -0.005 0.000 0.243 334 I C 1.695 177.844 176.117 0.052 0.000 1.080 334 I CA 1.404 62.808 61.300 0.173 0.000 1.339 334 I CB -0.181 37.898 38.000 0.131 0.000 1.039 334 I HN 0.770 nan 8.210 nan 0.000 0.409 335 D N 0.505 120.884 120.400 -0.036 0.000 2.218 335 D HA -0.169 4.468 4.640 -0.005 0.000 0.204 335 D C 2.020 178.254 176.300 -0.110 0.000 0.976 335 D CA 1.094 55.039 54.000 -0.092 0.000 0.853 335 D CB -0.095 40.652 40.800 -0.089 0.000 0.939 335 D HN 0.496 nan 8.370 nan 0.000 0.481 336 E N -0.320 119.784 120.200 -0.161 0.000 2.028 336 E HA -0.121 4.226 4.350 -0.005 0.000 0.190 336 E C 2.115 178.562 176.600 -0.255 0.000 0.984 336 E CA 0.615 56.856 56.400 -0.265 0.000 0.800 336 E CB -0.159 29.294 29.700 -0.411 0.000 0.758 336 E HN 0.374 nan 8.360 nan 0.000 0.448 337 W N 1.743 122.983 121.300 -0.099 0.000 2.342 337 W HA -0.219 4.437 4.660 -0.005 0.000 0.297 337 W C 2.455 178.960 176.519 -0.024 0.000 1.213 337 W CA 1.229 58.506 57.345 -0.113 0.000 1.251 337 W CB 0.027 29.496 29.460 0.016 0.000 1.136 337 W HN 0.069 nan 8.180 nan 0.000 0.526 338 K N -0.101 120.381 120.400 0.135 0.000 2.155 338 K HA -0.109 4.208 4.320 -0.005 0.000 0.203 338 K C 2.127 178.805 176.600 0.131 0.000 1.052 338 K CA 1.779 58.029 56.287 -0.062 0.000 0.948 338 K CB -0.589 31.500 32.500 -0.684 0.000 0.728 338 K HN -0.070 nan 8.250 nan 0.000 0.448 339 S N 0.653 116.376 115.700 0.038 0.000 2.368 339 S HA -0.033 4.434 4.470 -0.005 0.000 0.224 339 S C 1.912 176.579 174.600 0.112 0.000 1.029 339 S CA 0.920 59.152 58.200 0.053 0.000 0.988 339 S CB -0.363 62.820 63.200 -0.028 0.000 0.838 339 S HN 0.409 nan 8.310 nan 0.000 0.462 340 L N 0.849 122.101 121.223 0.049 0.000 2.079 340 L HA -0.105 4.232 4.340 -0.005 0.000 0.210 340 L C 2.769 179.837 176.870 0.329 0.000 1.081 340 L CA 1.662 56.549 54.840 0.079 0.000 0.752 340 L CB -1.083 40.800 42.059 -0.294 0.000 0.896 340 L HN 0.338 nan 8.230 nan 0.000 0.433 341 T N -1.675 113.141 114.554 0.437 0.000 2.904 341 T HA -0.201 4.146 4.350 -0.005 0.000 0.267 341 T C 1.672 176.536 174.700 0.273 0.000 1.059 341 T CA 0.985 63.403 62.100 0.531 0.000 1.137 341 T CB -0.291 69.010 68.868 0.722 0.000 0.879 341 T HN 0.272 nan 8.240 nan 0.000 0.467 342 Y N 2.588 122.884 120.300 -0.007 0.000 2.145 342 Y HA -0.181 4.366 4.550 -0.005 0.000 0.286 342 Y C 2.034 177.828 175.900 -0.176 0.000 1.145 342 Y CA 1.413 59.261 58.100 -0.420 0.000 1.148 342 Y CB -0.479 37.660 38.460 -0.534 0.000 0.981 342 Y HN 0.124 nan 8.280 nan 0.000 0.507 343 D N 0.033 120.404 120.400 -0.048 0.000 2.158 343 D HA -0.183 4.454 4.640 -0.005 0.000 0.197 343 D C 1.966 178.237 176.300 -0.048 0.000 0.995 343 D CA 1.570 55.536 54.000 -0.057 0.000 0.846 343 D CB -0.110 40.725 40.800 0.058 0.000 0.941 343 D HN 0.497 nan 8.370 nan 0.000 0.456 344 E N 0.160 120.373 120.200 0.023 0.000 2.112 344 E HA -0.037 4.310 4.350 -0.005 0.000 0.190 344 E C 2.486 179.108 176.600 0.036 0.000 0.979 344 E CA 0.093 56.527 56.400 0.056 0.000 0.814 344 E CB -0.132 29.616 29.700 0.079 0.000 0.762 344 E HN 0.144 nan 8.360 nan 0.000 0.460 345 V N 1.794 121.684 119.914 -0.039 0.000 2.255 345 V HA -0.258 3.859 4.120 -0.005 0.000 0.247 345 V C 2.356 178.431 176.094 -0.032 0.000 1.051 345 V CA 1.379 63.654 62.300 -0.042 0.000 1.018 345 V CB -0.388 31.369 31.823 -0.111 0.000 0.641 345 V HN 0.175 nan 8.190 nan 0.000 0.445 346 I N 1.091 121.536 120.570 -0.209 0.000 2.286 346 I HA -0.157 4.010 4.170 -0.005 0.000 0.248 346 I C 2.470 178.569 176.117 -0.030 0.000 1.115 346 I CA 2.074 63.267 61.300 -0.179 0.000 1.392 346 I CB -0.993 36.778 38.000 -0.381 0.000 1.065 346 I HN 0.515 nan 8.210 nan 0.000 0.418 347 S N -0.430 115.269 115.700 -0.001 0.000 2.650 347 S HA -0.006 4.461 4.470 -0.005 0.000 0.219 347 S C 0.750 175.403 174.600 0.087 0.000 0.960 347 S CA -0.510 57.711 58.200 0.035 0.000 0.925 347 S CB -1.068 62.151 63.200 0.033 0.000 0.775 347 S HN 0.191 nan 8.310 nan 0.000 0.525 348 F N 2.915 122.863 119.950 -0.003 0.000 2.543 348 F HA 0.413 4.937 4.527 -0.005 0.000 0.375 348 F C -0.354 175.462 175.800 0.027 0.000 1.075 348 F CA -0.655 57.358 58.000 0.021 0.000 1.225 348 F CB 0.697 39.718 39.000 0.035 0.000 1.099 348 F HN -0.051 nan 8.300 nan 0.000 0.561 349 V N 9.003 128.392 119.914 -0.875 0.000 2.311 349 V HA 0.278 4.395 4.120 -0.005 0.000 0.275 349 V C -1.820 173.540 176.094 -1.223 0.000 1.022 349 V CA -1.714 60.111 62.300 -0.793 0.000 0.830 349 V CB 0.537 32.144 31.823 -0.359 0.000 1.012 349 V HN 0.692 nan 8.190 nan 0.000 0.452 350 P HA 0.186 nan 4.420 nan 0.000 0.267 350 P C -2.555 174.632 177.300 -0.189 0.000 1.201 350 P CA -0.752 62.094 63.100 -0.423 0.000 0.775 350 P CB -0.109 31.582 31.700 -0.015 0.000 0.854 351 P HA 0.215 nan 4.420 nan 0.000 0.273 351 P C -1.931 175.367 177.300 -0.004 0.000 1.250 351 P CA -1.049 62.052 63.100 0.002 0.000 0.793 351 P CB -1.388 30.352 31.700 0.066 0.000 1.011 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 352 P CB 0.000 31.701 31.700 0.001 0.000 0.726