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 1qlw_1_A DATA FIRST_RESID 5 DATA SEQUENCE VPKTPAGPLT LSGQGSFFVG GRDVTSETLS LSPKYDAHGT VTVDQMYVRY DATA SEQUENCE QIPQRAKRYP ITLIHGCCLT GMTWETTPDG RMGWDEYFLR KGYSTYVIDQ DATA SEQUENCE SGRGRSATDI SAINAVKLGK APASSLPDLF AAGHEAAWAI FRFGPRYPDA DATA SEQUENCE FKDTQFPVQA QAELWQQMVP DWLGSMPTPN PTVANLSKLA IKLDGTVLLS DATA SEQUENCE HSQSGIYPFQ TAAMNPKGIT AIVSVEPGEc PKPEDVKPLT SIPVLVVFGD DATA SEQUENCE HIEEFPRWAP RLKAcHAFID ALNAAGGKGQ LMSLPALGVH GNSHMMMQDR DATA SEQUENCE NNLQVADLIL DWIGRNTA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.108 176.094 0.023 0.000 1.182 5 V CA 0.000 62.309 62.300 0.016 0.000 1.235 5 V CB 0.000 31.828 31.823 0.008 0.000 1.184 6 P HA 0.571 nan 4.420 nan 0.000 0.277 6 P C -0.265 177.059 177.300 0.041 0.000 1.240 6 P CA -0.251 62.883 63.100 0.057 0.000 0.798 6 P CB 0.970 32.740 31.700 0.117 0.000 0.979 7 K N 1.139 121.571 120.400 0.053 0.000 2.295 7 K HA 0.306 4.614 4.320 -0.021 0.000 0.270 7 K C 0.426 177.064 176.600 0.064 0.000 1.011 7 K CA -0.307 56.006 56.287 0.042 0.000 0.953 7 K CB -0.732 31.791 32.500 0.040 0.000 0.956 7 K HN 0.593 nan 8.250 nan 0.000 0.477 8 T N 4.847 119.425 114.554 0.040 0.000 2.853 8 T HA 0.272 4.610 4.350 -0.021 0.000 0.298 8 T C -1.998 172.756 174.700 0.090 0.000 0.978 8 T CA -0.500 61.634 62.100 0.058 0.000 1.152 8 T CB 0.336 69.216 68.868 0.019 0.000 0.914 8 T HN 0.592 nan 8.240 nan 0.000 0.539 9 P HA 0.356 nan 4.420 nan 0.000 0.264 9 P C -0.745 176.600 177.300 0.076 0.000 1.193 9 P CA -0.311 62.858 63.100 0.116 0.000 0.763 9 P CB 0.382 32.168 31.700 0.144 0.000 0.810 10 A N 2.515 125.366 122.820 0.051 0.000 2.269 10 A HA 0.847 5.154 4.320 -0.021 0.000 0.327 10 A C 0.573 178.175 177.584 0.029 0.000 1.112 10 A CA 0.053 52.111 52.037 0.035 0.000 0.865 10 A CB 0.418 19.433 19.000 0.025 0.000 1.227 10 A HN 0.848 nan 8.150 nan 0.000 0.498 11 G N -0.229 108.584 108.800 0.022 0.000 2.725 11 G HA2 0.025 3.972 3.960 -0.021 0.000 0.220 11 G HA3 0.025 3.972 3.960 -0.021 0.000 0.220 11 G C -2.253 172.658 174.900 0.018 0.000 1.357 11 G CA -0.268 44.842 45.100 0.017 0.000 0.866 11 G HN 1.041 nan 8.290 nan 0.000 0.548 12 P HA 0.622 nan 4.420 nan 0.000 0.274 12 P C -0.773 176.535 177.300 0.014 0.000 1.256 12 P CA -0.467 62.640 63.100 0.012 0.000 0.795 12 P CB 1.257 32.962 31.700 0.007 0.000 1.038 13 L N 0.283 121.514 121.223 0.013 0.000 2.362 13 L HA 0.485 4.813 4.340 -0.021 0.000 0.275 13 L C -0.605 176.269 176.870 0.007 0.000 0.998 13 L CA -0.028 54.820 54.840 0.013 0.000 0.820 13 L CB 1.783 43.855 42.059 0.020 0.000 1.270 13 L HN 0.302 nan 8.230 nan 0.000 0.415 14 T N 6.098 120.655 114.554 0.004 0.000 2.771 14 T HA 0.620 4.958 4.350 -0.021 0.000 0.281 14 T C -0.390 174.312 174.700 0.003 0.000 0.982 14 T CA -0.277 61.824 62.100 0.002 0.000 0.978 14 T CB 0.718 69.586 68.868 -0.001 0.000 0.930 14 T HN 0.440 nan 8.240 nan 0.000 0.447 15 L N 1.999 123.224 121.223 0.003 0.000 2.346 15 L HA 0.448 4.776 4.340 -0.021 0.000 0.276 15 L C 1.522 178.399 176.870 0.010 0.000 1.006 15 L CA -0.701 54.142 54.840 0.007 0.000 0.817 15 L CB 1.881 43.941 42.059 0.001 0.000 1.272 15 L HN 0.653 nan 8.230 nan 0.000 0.421 16 S N 1.477 117.188 115.700 0.018 0.000 2.406 16 S HA 0.129 4.587 4.470 -0.021 0.000 0.228 16 S C 0.547 175.172 174.600 0.040 0.000 1.020 16 S CA 0.982 59.197 58.200 0.024 0.000 0.965 16 S CB 0.124 63.338 63.200 0.023 0.000 0.798 16 S HN 0.902 nan 8.310 nan 0.000 0.488 17 G N -0.393 108.441 108.800 0.057 0.000 2.576 17 G HA2 0.564 4.512 3.960 -0.021 0.000 0.290 17 G HA3 0.564 4.512 3.960 -0.021 0.000 0.290 17 G C -1.949 172.976 174.900 0.042 0.000 1.442 17 G CA -0.568 44.581 45.100 0.081 0.000 0.792 17 G HN 0.544 nan 8.290 nan 0.000 0.491 18 Q N -1.072 118.690 119.800 -0.063 0.000 2.522 18 Q HA 0.771 5.099 4.340 -0.021 0.000 0.285 18 Q C -0.446 175.123 176.000 -0.719 0.000 0.982 18 Q CA -0.617 54.951 55.803 -0.392 0.000 0.805 18 Q CB 1.987 30.574 28.738 -0.252 0.000 1.457 18 Q HN 2.095 nan 8.270 nan 0.000 0.394 19 G N 0.252 108.278 108.800 -1.290 0.000 2.321 19 G HA2 0.541 4.488 3.960 -0.021 0.000 0.296 19 G HA3 0.541 4.488 3.960 -0.021 0.000 0.296 19 G C -1.608 172.899 174.900 -0.656 0.000 1.287 19 G CA -0.277 44.319 45.100 -0.840 0.000 0.846 19 G HN 0.679 nan 8.290 nan 0.000 0.508 20 S N -1.063 114.576 115.700 -0.101 0.000 2.541 20 S HA 0.892 5.349 4.470 -0.021 0.000 0.271 20 S C -1.161 173.556 174.600 0.196 0.000 1.133 20 S CA -0.444 57.700 58.200 -0.093 0.000 0.876 20 S CB 1.706 64.866 63.200 -0.066 0.000 1.105 20 S HN 1.578 nan 8.310 nan 0.000 0.470 21 F N -0.700 119.198 119.950 -0.088 0.000 2.817 21 F HA 0.859 5.373 4.527 -0.021 0.000 0.317 21 F C -2.161 173.531 175.800 -0.180 0.000 1.168 21 F CA -1.510 56.514 58.000 0.039 0.000 0.911 21 F CB 0.581 39.653 39.000 0.120 0.000 1.337 21 F HN 0.425 nan 8.300 nan 0.000 0.464 22 F N 0.832 120.967 119.950 0.308 0.000 2.561 22 F HA 0.774 5.290 4.527 -0.019 0.000 0.321 22 F C -0.498 175.473 175.800 0.284 0.000 1.065 22 F CA -1.218 56.895 58.000 0.189 0.000 0.934 22 F CB 2.288 41.384 39.000 0.160 0.000 1.215 22 F HN 0.373 nan 8.300 nan 0.000 0.471 23 V N 1.886 122.007 119.914 0.345 0.000 2.495 23 V HA 0.810 4.917 4.120 -0.021 0.000 0.298 23 V C 0.343 176.562 176.094 0.207 0.000 1.031 23 V CA -0.214 62.245 62.300 0.266 0.000 0.871 23 V CB 0.801 32.744 31.823 0.200 0.000 0.988 23 V HN 1.107 nan 8.190 nan 0.000 0.432 24 G N 3.448 112.342 108.800 0.156 0.000 2.553 24 G HA2 0.407 4.355 3.960 -0.021 0.000 0.242 24 G HA3 0.407 4.355 3.960 -0.021 0.000 0.242 24 G C 0.357 175.316 174.900 0.098 0.000 1.277 24 G CA -0.230 44.934 45.100 0.107 0.000 0.910 24 G HN 2.599 nan 8.290 nan 0.000 0.576 25 G N -1.606 107.235 108.800 0.069 0.000 2.587 25 G HA2 0.575 4.523 3.960 -0.021 0.000 0.686 25 G HA3 0.575 4.523 3.960 -0.021 0.000 0.686 25 G C -0.501 174.414 174.900 0.026 0.000 1.236 25 G CA 0.564 45.689 45.100 0.043 0.000 0.820 25 G HN 2.379 nan 8.290 nan 0.000 0.645 26 R N 0.043 120.551 120.500 0.013 0.000 2.725 26 R HA 0.730 5.058 4.340 -0.021 0.000 0.277 26 R C -1.677 174.621 176.300 -0.003 0.000 0.987 26 R CA -1.059 55.046 56.100 0.008 0.000 0.901 26 R CB 2.030 32.337 30.300 0.011 0.000 1.207 26 R HN 0.331 nan 8.270 nan 0.000 0.463 27 D N 1.524 121.921 120.400 -0.004 0.000 2.225 27 D HA 0.365 4.993 4.640 -0.021 0.000 0.248 27 D C -0.741 175.552 176.300 -0.012 0.000 1.096 27 D CA -0.324 53.668 54.000 -0.013 0.000 0.863 27 D CB 2.065 42.858 40.800 -0.012 0.000 1.156 27 D HN 0.248 nan 8.370 nan 0.000 0.450 28 V N 2.304 122.205 119.914 -0.022 0.000 2.487 28 V HA 0.332 4.439 4.120 -0.021 0.000 0.298 28 V C 0.142 176.211 176.094 -0.041 0.000 1.028 28 V CA -0.672 61.615 62.300 -0.020 0.000 0.860 28 V CB 2.132 33.946 31.823 -0.015 0.000 0.991 28 V HN 0.496 nan 8.190 nan 0.000 0.427 29 T N 3.700 118.231 114.554 -0.037 0.000 2.743 29 T HA 0.428 4.765 4.350 -0.021 0.000 0.293 29 T C -0.002 174.659 174.700 -0.066 0.000 0.945 29 T CA 0.013 62.067 62.100 -0.077 0.000 1.030 29 T CB 1.133 69.980 68.868 -0.035 0.000 0.912 29 T HN 0.677 nan 8.240 nan 0.000 0.483 30 S N 1.615 117.246 115.700 -0.115 0.000 2.566 30 S HA 0.412 4.870 4.470 -0.021 0.000 0.298 30 S C 0.356 174.934 174.600 -0.037 0.000 1.083 30 S CA -0.766 57.403 58.200 -0.052 0.000 0.978 30 S CB 1.162 64.336 63.200 -0.043 0.000 1.073 30 S HN 0.578 nan 8.310 nan 0.000 0.491 31 E N 1.469 121.696 120.200 0.045 0.000 2.498 31 E HA 0.128 4.465 4.350 -0.021 0.000 0.203 31 E C 0.541 177.183 176.600 0.070 0.000 1.013 31 E CA 0.351 56.813 56.400 0.103 0.000 0.927 31 E CB 0.624 30.389 29.700 0.109 0.000 1.012 31 E HN 0.720 nan 8.360 nan 0.000 0.482 32 T N -2.035 112.544 114.554 0.042 0.000 3.533 32 T HA 0.355 4.692 4.350 -0.021 0.000 0.275 32 T C 1.157 175.875 174.700 0.029 0.000 1.000 32 T CA -0.280 61.843 62.100 0.039 0.000 1.015 32 T CB -0.649 68.242 68.868 0.037 0.000 1.153 32 T HN -0.062 nan 8.240 nan 0.000 0.504 33 L N 0.501 121.738 121.223 0.023 0.000 2.376 33 L HA 0.275 4.602 4.340 -0.021 0.000 0.219 33 L C 1.165 178.047 176.870 0.021 0.000 1.133 33 L CA 0.383 55.229 54.840 0.010 0.000 0.816 33 L CB 0.018 42.075 42.059 -0.002 0.000 0.933 33 L HN 0.486 nan 8.230 nan 0.000 0.449 34 S N -1.460 114.269 115.700 0.047 0.000 2.550 34 S HA 0.483 4.941 4.470 -0.021 0.000 0.270 34 S C -0.033 174.606 174.600 0.065 0.000 1.145 34 S CA -0.701 57.541 58.200 0.069 0.000 0.852 34 S CB 1.414 64.692 63.200 0.131 0.000 1.119 34 S HN 0.079 nan 8.310 nan 0.000 0.465 35 L N 2.343 123.605 121.223 0.066 0.000 2.693 35 L HA 0.398 4.726 4.340 -0.021 0.000 0.235 35 L C 0.775 177.681 176.870 0.060 0.000 1.127 35 L CA -0.119 54.753 54.840 0.055 0.000 0.914 35 L CB 0.410 42.495 42.059 0.044 0.000 1.193 35 L HN 0.596 nan 8.230 nan 0.000 0.502 36 S N -0.996 114.754 115.700 0.084 0.000 2.632 36 S HA 0.526 4.984 4.470 -0.021 0.000 0.289 36 S C -2.252 172.385 174.600 0.061 0.000 1.115 36 S CA -1.121 57.120 58.200 0.070 0.000 0.889 36 S CB 1.887 65.133 63.200 0.078 0.000 1.116 36 S HN -0.183 nan 8.310 nan 0.000 0.486 37 P HA 0.079 nan 4.420 nan 0.000 0.237 37 P C 0.736 177.996 177.300 -0.066 0.000 1.178 37 P CA 0.608 63.704 63.100 -0.007 0.000 0.766 37 P CB 0.021 31.713 31.700 -0.013 0.000 0.876 38 K N -1.077 119.255 120.400 -0.114 0.000 2.211 38 K HA -0.064 4.244 4.320 -0.021 0.000 0.203 38 K C 0.074 176.284 176.600 -0.651 0.000 1.050 38 K CA 1.051 57.114 56.287 -0.373 0.000 0.945 38 K CB -0.133 32.108 32.500 -0.431 0.000 0.732 38 K HN 0.274 nan 8.250 nan 0.000 0.451 39 Y N 0.664 120.969 120.300 0.008 0.000 2.406 39 Y HA 0.170 4.723 4.550 0.006 0.000 0.340 39 Y C -0.570 175.337 175.900 0.012 0.000 0.975 39 Y CA -1.768 56.336 58.100 0.007 0.000 1.056 39 Y CB 1.219 39.681 38.460 0.002 0.000 1.210 39 Y HN -0.123 nan 8.280 nan 0.000 0.448 40 D N 1.607 122.087 120.400 0.134 0.000 2.458 40 D HA 0.152 4.779 4.640 -0.021 0.000 0.243 40 D C 0.833 177.194 176.300 0.103 0.000 1.146 40 D CA 0.342 54.402 54.000 0.099 0.000 0.877 40 D CB 1.611 42.464 40.800 0.088 0.000 1.176 40 D HN 0.785 nan 8.370 nan 0.000 0.461 41 A N 3.090 125.968 122.820 0.098 0.000 1.968 41 A HA -0.133 4.175 4.320 -0.021 0.000 0.217 41 A C 0.899 178.539 177.584 0.093 0.000 1.169 41 A CA 0.979 53.069 52.037 0.087 0.000 0.638 41 A CB -0.437 18.612 19.000 0.081 0.000 0.812 41 A HN 0.697 nan 8.150 nan 0.000 0.446 42 H N -0.984 118.104 119.070 0.030 0.000 2.517 42 H HA 0.534 5.076 4.556 -0.025 0.000 0.317 42 H C 0.200 175.542 175.328 0.024 0.000 1.080 42 H CA 0.491 56.554 56.048 0.024 0.000 1.301 42 H CB 0.653 30.427 29.762 0.019 0.000 1.425 42 H HN 0.406 nan 8.280 nan 0.000 0.471 43 G N 2.310 110.780 108.800 -0.549 0.000 2.349 43 G HA2 0.309 4.256 3.960 -0.021 0.000 0.294 43 G HA3 0.309 4.256 3.960 -0.021 0.000 0.294 43 G C -1.412 173.317 174.900 -0.284 0.000 1.380 43 G CA -0.755 44.139 45.100 -0.344 0.000 0.811 43 G HN 0.613 nan 8.290 nan 0.000 0.519 44 T N 0.398 114.857 114.554 -0.158 0.000 2.797 44 T HA 0.666 5.004 4.350 -0.021 0.000 0.279 44 T C 0.199 174.855 174.700 -0.073 0.000 0.991 44 T CA -0.269 61.767 62.100 -0.106 0.000 0.979 44 T CB 1.289 70.115 68.868 -0.069 0.000 0.943 44 T HN 1.469 nan 8.240 nan 0.000 0.444 45 V N 0.627 120.502 119.914 -0.066 0.000 2.960 45 V HA 0.823 4.930 4.120 -0.021 0.000 0.315 45 V C -0.187 175.874 176.094 -0.054 0.000 1.087 45 V CA -0.900 61.363 62.300 -0.061 0.000 0.982 45 V CB 1.904 33.688 31.823 -0.066 0.000 1.039 45 V HN 0.774 nan 8.190 nan 0.000 0.437 46 T N 3.138 117.654 114.554 -0.063 0.000 2.767 46 T HA 0.710 5.047 4.350 -0.021 0.000 0.284 46 T C -0.140 174.523 174.700 -0.063 0.000 0.973 46 T CA -0.219 61.846 62.100 -0.058 0.000 0.996 46 T CB 1.129 69.954 68.868 -0.070 0.000 0.927 46 T HN 1.387 nan 8.240 nan 0.000 0.456 47 V N -0.042 119.849 119.914 -0.039 0.000 3.102 47 V HA 0.709 4.817 4.120 -0.021 0.000 0.312 47 V C -0.385 175.706 176.094 -0.004 0.000 1.135 47 V CA -0.979 61.300 62.300 -0.035 0.000 1.022 47 V CB 2.000 33.804 31.823 -0.033 0.000 1.056 47 V HN 0.710 nan 8.190 nan 0.000 0.436 48 D N -0.834 119.570 120.400 0.007 0.000 2.876 48 D HA -0.144 4.484 4.640 -0.021 0.000 0.196 48 D C 0.707 177.048 176.300 0.068 0.000 1.014 48 D CA 1.691 55.711 54.000 0.034 0.000 1.012 48 D CB -0.741 40.076 40.800 0.029 0.000 1.080 48 D HN 1.109 nan 8.370 nan 0.000 0.438 49 Q N 0.673 120.525 119.800 0.087 0.000 2.454 49 Q HA 0.215 4.542 4.340 -0.021 0.000 0.247 49 Q C 0.249 176.408 176.000 0.265 0.000 1.028 49 Q CA 0.138 56.046 55.803 0.175 0.000 0.910 49 Q CB 1.098 29.939 28.738 0.172 0.000 1.276 49 Q HN 0.499 nan 8.270 nan 0.000 0.489 50 M N 2.698 122.480 119.600 0.303 0.000 2.181 50 M HA 0.261 4.729 4.480 -0.021 0.000 0.323 50 M C -1.723 174.634 176.300 0.096 0.000 1.004 50 M CA -0.978 54.452 55.300 0.216 0.000 0.941 50 M CB 1.294 33.962 32.600 0.114 0.000 1.579 50 M HN 0.709 nan 8.290 nan 0.000 0.427 51 Y N 5.231 125.420 120.300 -0.185 0.000 2.511 51 Y HA 0.462 5.000 4.550 -0.020 0.000 0.332 51 Y C -1.420 174.186 175.900 -0.491 0.000 1.177 51 Y CA 0.154 57.785 58.100 -0.781 0.000 1.422 51 Y CB 0.664 38.847 38.460 -0.460 0.000 1.271 51 Y HN 0.448 nan 8.280 nan 0.000 0.550 52 V N 7.478 126.608 119.914 -1.307 0.000 2.525 52 V HA 0.437 4.544 4.120 -0.021 0.000 0.299 52 V C -0.851 174.514 176.094 -1.215 0.000 1.034 52 V CA -0.972 60.686 62.300 -1.071 0.000 0.863 52 V CB 1.539 32.713 31.823 -1.082 0.000 0.999 52 V HN 0.668 nan 8.190 nan 0.000 0.423 53 R N 4.239 124.245 120.500 -0.823 0.000 2.387 53 R HA 0.622 4.950 4.340 -0.021 0.000 0.314 53 R C -1.223 174.874 176.300 -0.337 0.000 0.958 53 R CA -0.583 55.195 56.100 -0.537 0.000 0.846 53 R CB 0.966 31.083 30.300 -0.306 0.000 1.147 53 R HN 0.742 nan 8.270 nan 0.000 0.447 54 Y N 0.335 120.398 120.300 -0.395 0.000 2.468 54 Y HA 0.657 5.194 4.550 -0.021 0.000 0.342 54 Y C -0.997 174.715 175.900 -0.313 0.000 1.021 54 Y CA -0.938 56.826 58.100 -0.560 0.000 1.079 54 Y CB 1.790 39.725 38.460 -0.875 0.000 1.226 54 Y HN 0.471 nan 8.280 nan 0.000 0.460 55 Q N 3.890 123.592 119.800 -0.162 0.000 2.305 55 Q HA 0.607 4.934 4.340 -0.021 0.000 0.271 55 Q C -1.541 174.472 176.000 0.021 0.000 1.046 55 Q CA -0.774 54.984 55.803 -0.076 0.000 0.798 55 Q CB 3.236 31.934 28.738 -0.067 0.000 1.286 55 Q HN 0.815 nan 8.270 nan 0.000 0.435 56 I N 4.079 124.689 120.570 0.067 0.000 2.411 56 I HA 0.365 4.523 4.170 -0.021 0.000 0.284 56 I C -2.264 173.882 176.117 0.048 0.000 1.012 56 I CA -2.215 59.135 61.300 0.084 0.000 1.119 56 I CB 1.785 39.859 38.000 0.124 0.000 1.261 56 I HN 0.299 nan 8.210 nan 0.000 0.448 57 P HA 0.111 nan 4.420 nan 0.000 0.274 57 P C -0.934 176.366 177.300 -0.001 0.000 1.256 57 P CA -0.431 62.677 63.100 0.013 0.000 0.795 57 P CB 0.636 32.339 31.700 0.005 0.000 1.038 58 Q N 0.321 120.115 119.800 -0.011 0.000 2.364 58 Q HA 0.083 4.411 4.340 -0.021 0.000 0.267 58 Q C 0.307 176.284 176.000 -0.037 0.000 0.999 58 Q CA 0.097 55.889 55.803 -0.019 0.000 0.886 58 Q CB 0.093 28.819 28.738 -0.019 0.000 1.243 58 Q HN 0.342 nan 8.270 nan 0.000 0.415 59 R N -0.472 120.004 120.500 -0.041 0.000 3.333 59 R HA -0.218 4.110 4.340 -0.021 0.000 0.256 59 R C -0.460 175.790 176.300 -0.085 0.000 1.010 59 R CA 0.244 56.308 56.100 -0.060 0.000 0.680 59 R CB -2.143 28.119 30.300 -0.063 0.000 1.102 59 R HN 0.701 nan 8.270 nan 0.000 0.440 60 A N 1.380 124.157 122.820 -0.072 0.000 2.483 60 A HA 0.164 4.471 4.320 -0.021 0.000 0.238 60 A C 0.669 178.162 177.584 -0.150 0.000 1.070 60 A CA 0.130 52.111 52.037 -0.094 0.000 0.770 60 A CB 0.369 19.349 19.000 -0.034 0.000 1.008 60 A HN 0.341 nan 8.150 nan 0.000 0.497 61 K N -0.046 120.210 120.400 -0.240 0.000 2.336 61 K HA 0.025 4.333 4.320 -0.021 0.000 0.262 61 K C 1.354 177.821 176.600 -0.222 0.000 0.992 61 K CA -0.028 56.082 56.287 -0.296 0.000 0.927 61 K CB 0.369 32.536 32.500 -0.556 0.000 0.956 61 K HN 0.709 nan 8.250 nan 0.000 0.495 62 R N 1.264 121.587 120.500 -0.295 0.000 2.091 62 R HA -0.136 4.191 4.340 -0.021 0.000 0.238 62 R C -0.209 175.790 176.300 -0.502 0.000 1.136 62 R CA 1.789 57.606 56.100 -0.471 0.000 0.959 62 R CB -0.146 29.705 30.300 -0.749 0.000 0.856 62 R HN 0.504 nan 8.270 nan 0.000 0.437 63 Y N 0.445 120.751 120.300 0.011 0.000 2.334 63 Y HA 0.446 4.983 4.550 -0.021 0.000 0.336 63 Y C -2.022 173.951 175.900 0.121 0.000 0.960 63 Y CA -3.655 54.471 58.100 0.044 0.000 1.164 63 Y CB 1.215 39.698 38.460 0.037 0.000 1.155 63 Y HN 0.060 nan 8.280 nan 0.000 0.478 64 P HA 0.171 nan 4.420 nan 0.000 0.272 64 P C -0.484 176.942 177.300 0.210 0.000 1.230 64 P CA -0.089 63.172 63.100 0.269 0.000 0.788 64 P CB 0.927 32.791 31.700 0.273 0.000 0.949 65 I N 0.874 121.562 120.570 0.197 0.000 2.336 65 I HA 0.215 4.372 4.170 -0.021 0.000 0.292 65 I C 0.189 176.381 176.117 0.124 0.000 0.991 65 I CA -0.215 61.128 61.300 0.072 0.000 1.227 65 I CB 1.286 39.249 38.000 -0.061 0.000 1.366 65 I HN 0.125 nan 8.210 nan 0.000 0.466 66 T N 7.527 122.108 114.554 0.046 0.000 2.749 66 T HA 0.504 4.841 4.350 -0.021 0.000 0.287 66 T C -0.120 174.532 174.700 -0.081 0.000 0.970 66 T CA -0.409 61.712 62.100 0.034 0.000 0.980 66 T CB 0.528 69.402 68.868 0.010 0.000 0.924 66 T HN 0.274 nan 8.240 nan 0.000 0.456 67 L N 4.886 125.999 121.223 -0.183 0.000 2.272 67 L HA 0.585 4.913 4.340 -0.021 0.000 0.289 67 L C -0.387 176.349 176.870 -0.222 0.000 1.032 67 L CA -0.694 53.823 54.840 -0.539 0.000 0.810 67 L CB 0.983 42.348 42.059 -1.158 0.000 1.205 67 L HN 0.552 nan 8.230 nan 0.000 0.422 68 I N 2.645 123.214 120.570 -0.001 0.000 2.466 68 I HA 0.198 4.356 4.170 -0.021 0.000 0.279 68 I C 0.009 176.384 176.117 0.431 0.000 1.033 68 I CA -0.764 60.651 61.300 0.192 0.000 1.123 68 I CB 1.024 39.074 38.000 0.084 0.000 1.237 68 I HN 0.626 nan 8.210 nan 0.000 0.460 69 H N 3.839 123.255 119.070 0.576 0.000 2.730 69 H HA 0.659 5.202 4.556 -0.021 0.000 0.376 69 H C 0.546 175.987 175.328 0.189 0.000 1.299 69 H CA -0.225 56.037 56.048 0.356 0.000 1.447 69 H CB 0.506 30.366 29.762 0.163 0.000 1.493 69 H HN 0.528 nan 8.280 nan 0.000 0.619 70 G N -0.989 107.981 108.800 0.284 0.000 2.849 70 G HA2 0.296 4.244 3.960 -0.021 0.000 0.174 70 G HA3 0.296 4.244 3.960 -0.021 0.000 0.174 70 G C -0.316 174.741 174.900 0.262 0.000 1.370 70 G CA -0.542 44.635 45.100 0.128 0.000 1.040 70 G HN 1.188 nan 8.290 nan 0.000 0.582 71 C N -1.911 117.504 119.300 0.192 0.000 2.689 71 C HA 0.393 4.841 4.460 -0.021 0.000 0.409 71 C C 1.619 176.739 174.990 0.216 0.000 1.293 71 C CA -0.148 59.013 59.018 0.239 0.000 2.136 71 C CB -0.721 27.202 27.740 0.305 0.000 2.719 71 C HN 1.391 nan 8.230 nan 0.000 0.644 72 C N 1.338 120.716 119.300 0.130 0.000 4.400 72 C HA -0.137 4.311 4.460 -0.021 0.000 0.275 72 C C 0.041 175.080 174.990 0.082 0.000 1.391 72 C CA 0.843 59.912 59.018 0.085 0.000 1.816 72 C CB -3.554 24.297 27.740 0.183 0.000 1.404 72 C HN 0.923 nan 8.230 nan 0.000 0.754 73 L N -1.248 119.991 121.223 0.028 0.000 2.502 73 L HA 0.807 5.135 4.340 -0.021 0.000 0.253 73 L C 0.360 176.990 176.870 -0.401 0.000 1.070 73 L CA 0.203 54.989 54.840 -0.090 0.000 0.871 73 L CB 2.080 44.110 42.059 -0.048 0.000 1.487 73 L HN 0.356 nan 8.230 nan 0.000 0.408 74 T N -3.754 110.510 114.554 -0.484 0.000 2.676 74 T HA 0.373 4.711 4.350 -0.021 0.000 0.269 74 T C 0.914 175.358 174.700 -0.427 0.000 0.952 74 T CA 0.035 61.706 62.100 -0.715 0.000 1.040 74 T CB 1.182 69.884 68.868 -0.277 0.000 1.352 74 T HN 0.656 nan 8.240 nan 0.000 0.554 75 G N 0.143 108.923 108.800 -0.033 0.000 2.535 75 G HA2 -0.120 3.827 3.960 -0.021 0.000 0.218 75 G HA3 -0.120 3.827 3.960 -0.021 0.000 0.218 75 G C 1.268 176.248 174.900 0.134 0.000 1.122 75 G CA 1.017 46.279 45.100 0.270 0.000 0.769 75 G HN 0.680 nan 8.290 nan 0.000 0.549 76 M N 1.302 120.895 119.600 -0.012 0.000 2.255 76 M HA -0.099 4.369 4.480 -0.021 0.000 0.259 76 M C 2.346 178.556 176.300 -0.151 0.000 1.071 76 M CA 1.853 57.121 55.300 -0.053 0.000 1.074 76 M CB -1.000 31.558 32.600 -0.071 0.000 1.384 76 M HN 0.104 nan 8.290 nan 0.000 0.415 77 T N -0.196 114.172 114.554 -0.310 0.000 2.680 77 T HA -0.248 4.090 4.350 -0.021 0.000 0.268 77 T C 0.887 175.203 174.700 -0.639 0.000 1.033 77 T CA 2.385 64.116 62.100 -0.616 0.000 1.152 77 T CB -0.610 67.626 68.868 -1.055 0.000 0.859 77 T HN 0.743 nan 8.240 nan 0.000 0.452 78 W N 1.354 122.575 121.300 -0.131 0.000 3.197 78 W HA 0.323 4.970 4.660 -0.021 0.000 0.274 78 W C 1.455 177.899 176.519 -0.125 0.000 1.297 78 W CA -0.778 56.470 57.345 -0.162 0.000 1.662 78 W CB 0.044 29.454 29.460 -0.084 0.000 1.106 78 W HN 0.266 nan 8.180 nan 0.000 0.663 79 E N 0.234 120.467 120.200 0.055 0.000 4.367 79 E HA 0.144 4.481 4.350 -0.021 0.000 0.345 79 E C 0.341 176.925 176.600 -0.025 0.000 1.312 79 E CA -0.318 56.100 56.400 0.030 0.000 2.005 79 E CB -0.073 29.642 29.700 0.026 0.000 1.642 79 E HN -0.329 nan 8.360 nan 0.000 0.783 80 T N 1.927 116.463 114.554 -0.030 0.000 2.933 80 T HA -0.002 4.336 4.350 -0.021 0.000 0.306 80 T C 0.353 174.996 174.700 -0.095 0.000 1.045 80 T CA 0.075 62.143 62.100 -0.053 0.000 1.143 80 T CB 0.092 68.934 68.868 -0.044 0.000 1.003 80 T HN 0.518 nan 8.240 nan 0.000 0.540 81 T N 1.742 116.221 114.554 -0.126 0.000 2.748 81 T HA 0.142 4.480 4.350 -0.021 0.000 0.304 81 T C -1.669 172.934 174.700 -0.163 0.000 1.041 81 T CA -1.585 60.408 62.100 -0.178 0.000 1.033 81 T CB 0.191 68.922 68.868 -0.229 0.000 0.995 81 T HN 0.202 nan 8.240 nan 0.000 0.536 82 P HA -0.076 nan 4.420 nan 0.000 0.218 82 P C 1.019 178.220 177.300 -0.165 0.000 1.148 82 P CA 1.135 64.144 63.100 -0.152 0.000 0.822 82 P CB -0.062 31.557 31.700 -0.135 0.000 0.784 83 D N -2.228 118.043 120.400 -0.215 0.000 2.325 83 D HA 0.110 4.738 4.640 -0.021 0.000 0.225 83 D C 1.203 177.421 176.300 -0.138 0.000 1.096 83 D CA 0.389 54.279 54.000 -0.185 0.000 0.844 83 D CB -0.652 40.008 40.800 -0.234 0.000 0.925 83 D HN 0.215 nan 8.370 nan 0.000 0.513 84 G N 0.634 109.361 108.800 -0.121 0.000 2.157 84 G HA2 -0.272 3.676 3.960 -0.021 0.000 0.239 84 G HA3 -0.272 3.676 3.960 -0.021 0.000 0.239 84 G C 0.255 175.107 174.900 -0.080 0.000 0.982 84 G CA -0.260 44.788 45.100 -0.087 0.000 0.650 84 G HN 0.423 nan 8.290 nan 0.000 0.527 85 R N -0.588 119.852 120.500 -0.100 0.000 2.553 85 R HA 0.657 4.985 4.340 -0.021 0.000 0.263 85 R C 0.961 177.223 176.300 -0.064 0.000 1.066 85 R CA -0.818 55.232 56.100 -0.084 0.000 1.135 85 R CB 0.609 30.843 30.300 -0.110 0.000 1.148 85 R HN 0.306 nan 8.270 nan 0.000 0.558 86 M N 1.228 120.806 119.600 -0.036 0.000 2.260 86 M HA 0.050 4.517 4.480 -0.021 0.000 0.348 86 M C 0.149 176.446 176.300 -0.006 0.000 1.342 86 M CA 0.641 55.942 55.300 0.001 0.000 1.040 86 M CB 0.547 33.170 32.600 0.039 0.000 1.810 86 M HN 0.750 nan 8.290 nan 0.000 0.453 87 G N 3.484 112.295 108.800 0.018 0.000 2.557 87 G HA2 0.230 4.178 3.960 -0.021 0.000 0.302 87 G HA3 0.230 4.178 3.960 -0.021 0.000 0.302 87 G C -0.264 174.729 174.900 0.155 0.000 1.311 87 G CA -0.553 44.559 45.100 0.020 0.000 1.030 87 G HN 0.989 nan 8.290 nan 0.000 0.509 88 W N -0.793 120.414 121.300 -0.155 0.000 2.402 88 W HA 0.035 4.683 4.660 -0.021 0.000 0.286 88 W C 2.053 178.217 176.519 -0.592 0.000 1.221 88 W CA 0.866 57.938 57.345 -0.456 0.000 1.257 88 W CB -0.449 28.633 29.460 -0.629 0.000 1.120 88 W HN 0.624 nan 8.180 nan 0.000 0.551 89 D N 0.283 120.659 120.400 -0.039 0.000 2.092 89 D HA -0.240 4.388 4.640 -0.021 0.000 0.193 89 D C 1.925 178.260 176.300 0.058 0.000 0.994 89 D CA 2.037 56.024 54.000 -0.021 0.000 0.828 89 D CB -0.304 40.538 40.800 0.071 0.000 0.963 89 D HN 0.278 nan 8.370 nan 0.000 0.450 90 E N -1.741 118.512 120.200 0.090 0.000 2.077 90 E HA -0.233 4.105 4.350 -0.021 0.000 0.193 90 E C 2.122 178.834 176.600 0.187 0.000 0.989 90 E CA 0.665 57.135 56.400 0.117 0.000 0.800 90 E CB -0.342 29.418 29.700 0.101 0.000 0.746 90 E HN 0.394 nan 8.360 nan 0.000 0.452 91 Y N 0.202 120.545 120.300 0.072 0.000 2.181 91 Y HA -0.232 4.305 4.550 -0.021 0.000 0.288 91 Y C 1.816 177.873 175.900 0.263 0.000 1.146 91 Y CA 1.584 59.762 58.100 0.129 0.000 1.164 91 Y CB -0.310 38.220 38.460 0.117 0.000 0.982 91 Y HN 0.101 nan 8.280 nan 0.000 0.515 92 F N -0.211 119.796 119.950 0.094 0.000 2.134 92 F HA -0.221 4.294 4.527 -0.021 0.000 0.299 92 F C 2.307 178.141 175.800 0.057 0.000 1.097 92 F CA 1.001 59.010 58.000 0.014 0.000 1.264 92 F CB -1.440 37.565 39.000 0.009 0.000 1.001 92 F HN 0.096 nan 8.300 nan 0.000 0.479 93 L N -0.433 120.937 121.223 0.245 0.000 2.042 93 L HA -0.220 4.108 4.340 -0.021 0.000 0.210 93 L C 2.573 179.483 176.870 0.066 0.000 1.076 93 L CA 1.369 56.292 54.840 0.138 0.000 0.749 93 L CB -0.604 41.514 42.059 0.098 0.000 0.893 93 L HN 0.018 nan 8.230 nan 0.000 0.432 94 R N -0.176 120.345 120.500 0.035 0.000 2.148 94 R HA -0.088 4.240 4.340 -0.021 0.000 0.227 94 R C 1.776 178.023 176.300 -0.090 0.000 1.103 94 R CA 0.660 56.746 56.100 -0.024 0.000 0.983 94 R CB -0.053 30.242 30.300 -0.008 0.000 0.874 94 R HN 0.194 nan 8.270 nan 0.000 0.451 95 K N -0.489 119.839 120.400 -0.120 0.000 2.444 95 K HA 0.088 4.396 4.320 -0.021 0.000 0.193 95 K C 0.916 177.465 176.600 -0.085 0.000 1.024 95 K CA 0.773 56.988 56.287 -0.121 0.000 1.077 95 K CB 0.936 33.342 32.500 -0.158 0.000 0.833 95 K HN 0.418 nan 8.250 nan 0.000 0.517 96 G N 0.850 109.609 108.800 -0.068 0.000 2.159 96 G HA2 -0.256 3.692 3.960 -0.021 0.000 0.227 96 G HA3 -0.256 3.692 3.960 -0.021 0.000 0.227 96 G C -0.412 174.349 174.900 -0.233 0.000 0.986 96 G CA -0.326 44.678 45.100 -0.159 0.000 0.651 96 G HN 0.246 nan 8.290 nan 0.000 0.523 97 Y N 1.694 121.975 120.300 -0.032 0.000 2.320 97 Y HA 0.601 5.139 4.550 -0.021 0.000 0.334 97 Y C 1.147 177.080 175.900 0.053 0.000 1.055 97 Y CA -0.268 57.829 58.100 -0.006 0.000 1.143 97 Y CB 1.624 40.054 38.460 -0.050 0.000 1.193 97 Y HN 0.113 nan 8.280 nan 0.000 0.477 98 S N 1.798 117.626 115.700 0.213 0.000 2.562 98 S HA 0.237 4.695 4.470 -0.021 0.000 0.281 98 S C 0.073 174.832 174.600 0.265 0.000 1.333 98 S CA -0.426 57.900 58.200 0.210 0.000 1.052 98 S CB 0.160 63.509 63.200 0.248 0.000 0.884 98 S HN 0.683 nan 8.310 nan 0.000 0.506 99 T N 0.664 115.308 114.554 0.151 0.000 2.841 99 T HA 0.620 4.957 4.350 -0.021 0.000 0.283 99 T C -1.367 173.310 174.700 -0.037 0.000 1.000 99 T CA -0.651 61.537 62.100 0.148 0.000 0.977 99 T CB 0.618 69.554 68.868 0.114 0.000 0.979 99 T HN 0.399 nan 8.240 nan 0.000 0.446 100 Y N 1.648 121.978 120.300 0.050 0.000 2.376 100 Y HA 0.534 5.072 4.550 -0.021 0.000 0.326 100 Y C -0.421 175.445 175.900 -0.056 0.000 0.970 100 Y CA -1.120 56.986 58.100 0.009 0.000 1.248 100 Y CB 1.625 40.095 38.460 0.017 0.000 1.117 100 Y HN 0.580 nan 8.280 nan 0.000 0.476 101 V N 6.132 126.041 119.914 -0.008 0.000 2.347 101 V HA 0.423 4.531 4.120 -0.021 0.000 0.280 101 V C 0.154 176.261 176.094 0.022 0.000 1.021 101 V CA -0.793 61.519 62.300 0.019 0.000 0.847 101 V CB 0.741 32.603 31.823 0.065 0.000 0.990 101 V HN 0.645 nan 8.190 nan 0.000 0.444 102 I N 1.115 121.747 120.570 0.103 0.000 2.783 102 I HA 0.719 4.877 4.170 -0.021 0.000 0.312 102 I C -0.554 175.758 176.117 0.325 0.000 0.988 102 I CA -0.334 61.033 61.300 0.112 0.000 1.182 102 I CB 1.425 39.470 38.000 0.075 0.000 1.368 102 I HN 0.311 nan 8.210 nan 0.000 0.511 103 D N 3.691 124.300 120.400 0.349 0.000 2.256 103 D HA 0.261 4.888 4.640 -0.021 0.000 0.240 103 D C -0.569 175.948 176.300 0.361 0.000 1.062 103 D CA -0.187 54.077 54.000 0.440 0.000 0.832 103 D CB 1.547 42.522 40.800 0.291 0.000 1.135 103 D HN 0.600 nan 8.370 nan 0.000 0.484 104 Q N 0.594 120.664 119.800 0.450 0.000 2.414 104 Q HA 0.061 4.389 4.340 -0.021 0.000 0.288 104 Q C 0.132 176.255 176.000 0.205 0.000 1.086 104 Q CA 0.326 56.268 55.803 0.230 0.000 0.943 104 Q CB 0.516 29.387 28.738 0.222 0.000 1.282 104 Q HN 0.373 nan 8.270 nan 0.000 0.438 105 S N 0.679 116.467 115.700 0.147 0.000 2.573 105 S HA 0.120 4.578 4.470 -0.021 0.000 0.297 105 S C 0.962 175.618 174.600 0.093 0.000 1.280 105 S CA 0.627 58.893 58.200 0.110 0.000 1.061 105 S CB 0.176 63.421 63.200 0.074 0.000 0.812 105 S HN 0.936 nan 8.310 nan 0.000 0.500 106 G N 1.725 110.538 108.800 0.022 0.000 2.179 106 G HA2 -0.263 3.684 3.960 -0.021 0.000 0.257 106 G HA3 -0.263 3.684 3.960 -0.021 0.000 0.257 106 G C -0.088 174.750 174.900 -0.104 0.000 1.010 106 G CA 0.622 45.669 45.100 -0.088 0.000 0.736 106 G HN 0.743 nan 8.290 nan 0.000 0.513 107 R N -1.094 119.401 120.500 -0.008 0.000 2.698 107 R HA 0.658 4.986 4.340 -0.021 0.000 0.275 107 R C 1.235 177.537 176.300 0.003 0.000 1.001 107 R CA 1.174 57.288 56.100 0.022 0.000 0.896 107 R CB 1.018 31.426 30.300 0.180 0.000 1.218 107 R HN 1.639 nan 8.270 nan 0.000 0.462 108 G N 2.601 111.372 108.800 -0.048 0.000 2.611 108 G HA2 -0.387 3.560 3.960 -0.021 0.000 0.301 108 G HA3 -0.387 3.560 3.960 -0.021 0.000 0.301 108 G C 0.299 175.146 174.900 -0.089 0.000 1.233 108 G CA 0.529 45.587 45.100 -0.070 0.000 0.993 108 G HN 0.638 nan 8.290 nan 0.000 0.553 109 R N 0.758 121.180 120.500 -0.130 0.000 2.323 109 R HA 0.249 4.576 4.340 -0.021 0.000 0.198 109 R C 0.557 176.911 176.300 0.091 0.000 0.988 109 R CA 0.689 56.700 56.100 -0.150 0.000 1.041 109 R CB -0.007 29.949 30.300 -0.573 0.000 0.926 109 R HN 0.243 nan 8.270 nan 0.000 0.476 110 S N 1.199 116.973 115.700 0.124 0.000 2.422 110 S HA 0.400 4.857 4.470 -0.021 0.000 0.298 110 S C -0.034 174.577 174.600 0.017 0.000 1.118 110 S CA -0.772 57.548 58.200 0.200 0.000 1.083 110 S CB 1.584 64.907 63.200 0.205 0.000 0.971 110 S HN 0.307 nan 8.310 nan 0.000 0.478 111 A N 3.607 126.413 122.820 -0.024 0.000 2.498 111 A HA 0.462 4.769 4.320 -0.021 0.000 0.239 111 A C 0.986 178.454 177.584 -0.193 0.000 1.068 111 A CA -0.329 51.629 52.037 -0.132 0.000 0.766 111 A CB -0.173 18.749 19.000 -0.130 0.000 1.003 111 A HN 0.771 nan 8.150 nan 0.000 0.497 112 T N -0.431 113.916 114.554 -0.344 0.000 2.862 112 T HA 0.519 4.857 4.350 -0.021 0.000 0.276 112 T C -0.498 174.043 174.700 -0.266 0.000 0.974 112 T CA -0.545 61.276 62.100 -0.465 0.000 0.966 112 T CB 1.168 69.326 68.868 -1.183 0.000 1.072 112 T HN 0.547 nan 8.240 nan 0.000 0.538 113 D N 0.228 120.539 120.400 -0.148 0.000 2.303 113 D HA 0.317 4.945 4.640 -0.021 0.000 0.236 113 D C 0.586 176.926 176.300 0.066 0.000 1.068 113 D CA -1.125 52.858 54.000 -0.029 0.000 0.830 113 D CB 0.798 41.613 40.800 0.025 0.000 1.109 113 D HN 0.506 nan 8.370 nan 0.000 0.496 114 I N 0.913 121.511 120.570 0.046 0.000 3.875 114 I HA 0.204 4.361 4.170 -0.021 0.000 0.329 114 I C 1.472 177.644 176.117 0.092 0.000 1.295 114 I CA -0.067 61.306 61.300 0.122 0.000 1.129 114 I CB -0.343 37.704 38.000 0.079 0.000 1.008 114 I HN 0.066 nan 8.210 nan 0.000 0.413 115 S N 1.898 117.638 115.700 0.066 0.000 2.370 115 S HA -0.148 4.309 4.470 -0.021 0.000 0.226 115 S C 2.255 176.888 174.600 0.055 0.000 1.033 115 S CA 1.619 59.848 58.200 0.048 0.000 1.011 115 S CB -0.446 62.775 63.200 0.035 0.000 0.852 115 S HN 0.728 nan 8.310 nan 0.000 0.457 116 A N 1.103 123.965 122.820 0.070 0.000 1.969 116 A HA 0.019 4.326 4.320 -0.021 0.000 0.218 116 A C 2.035 179.645 177.584 0.044 0.000 1.169 116 A CA 0.956 53.025 52.037 0.053 0.000 0.635 116 A CB -0.619 18.413 19.000 0.053 0.000 0.810 116 A HN 0.491 nan 8.150 nan 0.000 0.445 117 I N -0.033 120.573 120.570 0.060 0.000 2.179 117 I HA -0.289 3.868 4.170 -0.021 0.000 0.242 117 I C 2.253 178.392 176.117 0.036 0.000 1.088 117 I CA 1.625 62.951 61.300 0.043 0.000 1.357 117 I CB -0.542 37.498 38.000 0.067 0.000 1.051 117 I HN 0.420 nan 8.210 nan 0.000 0.409 118 N N 0.638 119.363 118.700 0.042 0.000 2.223 118 N HA -0.140 4.588 4.740 -0.021 0.000 0.185 118 N C 1.976 177.504 175.510 0.029 0.000 1.016 118 N CA 0.979 54.050 53.050 0.034 0.000 0.863 118 N CB -0.126 38.381 38.487 0.034 0.000 0.983 118 N HN 0.337 nan 8.380 nan 0.000 0.429 119 A N 0.844 123.682 122.820 0.030 0.000 1.908 119 A HA -0.107 4.201 4.320 -0.021 0.000 0.218 119 A C 2.376 179.972 177.584 0.020 0.000 1.181 119 A CA 1.198 53.251 52.037 0.026 0.000 0.627 119 A CB -0.669 18.347 19.000 0.027 0.000 0.818 119 A HN 0.096 nan 8.150 nan 0.000 0.445 120 V N -0.031 119.893 119.914 0.017 0.000 2.358 120 V HA -0.234 3.873 4.120 -0.021 0.000 0.246 120 V C 2.481 178.581 176.094 0.010 0.000 1.047 120 V CA 2.273 64.579 62.300 0.010 0.000 1.035 120 V CB -0.658 31.168 31.823 0.004 0.000 0.658 120 V HN 0.653 nan 8.190 nan 0.000 0.452 121 K N -0.044 120.364 120.400 0.013 0.000 2.103 121 K HA -0.120 4.187 4.320 -0.021 0.000 0.207 121 K C 1.906 178.515 176.600 0.015 0.000 1.048 121 K CA 1.406 57.701 56.287 0.013 0.000 0.930 121 K CB -0.185 32.325 32.500 0.017 0.000 0.716 121 K HN 0.395 nan 8.250 nan 0.000 0.444 122 L N -0.362 120.872 121.223 0.018 0.000 2.610 122 L HA 0.068 4.395 4.340 -0.021 0.000 0.232 122 L C 1.074 177.953 176.870 0.015 0.000 1.149 122 L CA 0.547 55.398 54.840 0.018 0.000 0.872 122 L CB 0.007 42.080 42.059 0.023 0.000 0.992 122 L HN 0.556 nan 8.230 nan 0.000 0.447 123 G N 0.223 109.030 108.800 0.012 0.000 2.143 123 G HA2 -0.315 3.632 3.960 -0.021 0.000 0.248 123 G HA3 -0.315 3.632 3.960 -0.021 0.000 0.248 123 G C 0.908 175.814 174.900 0.011 0.000 0.991 123 G CA 0.517 45.622 45.100 0.010 0.000 0.689 123 G HN 0.424 nan 8.290 nan 0.000 0.522 124 K N -0.389 120.019 120.400 0.013 0.000 2.361 124 K HA 0.557 4.865 4.320 -0.021 0.000 0.194 124 K C 1.008 177.617 176.600 0.013 0.000 1.032 124 K CA 0.901 57.197 56.287 0.015 0.000 1.048 124 K CB 0.684 33.195 32.500 0.019 0.000 0.842 124 K HN 0.745 nan 8.250 nan 0.000 0.526 125 A N 2.052 124.879 122.820 0.012 0.000 2.539 125 A HA 0.513 4.821 4.320 -0.021 0.000 0.296 125 A C -2.819 174.768 177.584 0.006 0.000 1.073 125 A CA -1.499 50.544 52.037 0.010 0.000 0.700 125 A CB 1.296 20.304 19.000 0.013 0.000 1.296 125 A HN -0.169 nan 8.150 nan 0.000 0.405 126 P HA 0.370 nan 4.420 nan 0.000 0.279 126 P C 0.758 178.055 177.300 -0.005 0.000 1.252 126 P CA 0.296 63.396 63.100 -0.001 0.000 0.811 126 P CB 1.464 33.163 31.700 -0.002 0.000 1.035 127 A N 2.044 124.859 122.820 -0.008 0.000 1.978 127 A HA -0.178 4.130 4.320 -0.021 0.000 0.220 127 A C 2.127 179.700 177.584 -0.018 0.000 1.170 127 A CA 2.238 54.267 52.037 -0.014 0.000 0.636 127 A CB -1.733 17.257 19.000 -0.016 0.000 0.810 127 A HN 0.674 nan 8.150 nan 0.000 0.448 128 S N 0.357 116.048 115.700 -0.015 0.000 2.469 128 S HA -0.118 4.339 4.470 -0.021 0.000 0.238 128 S C 1.717 176.308 174.600 -0.015 0.000 0.998 128 S CA 1.370 59.560 58.200 -0.017 0.000 0.957 128 S CB -0.708 62.484 63.200 -0.013 0.000 0.764 128 S HN 0.940 nan 8.310 nan 0.000 0.514 129 S N 0.702 116.396 115.700 -0.011 0.000 2.593 129 S HA 0.321 4.778 4.470 -0.021 0.000 0.217 129 S C 0.505 175.098 174.600 -0.012 0.000 0.966 129 S CA -0.616 57.581 58.200 -0.006 0.000 0.914 129 S CB -0.694 62.508 63.200 0.003 0.000 0.776 129 S HN 0.464 nan 8.310 nan 0.000 0.523 130 L N 2.904 124.112 121.223 -0.025 0.000 2.483 130 L HA 0.262 4.589 4.340 -0.021 0.000 0.275 130 L C -1.704 175.124 176.870 -0.069 0.000 1.220 130 L CA -1.693 53.120 54.840 -0.045 0.000 0.833 130 L CB -0.125 41.898 42.059 -0.059 0.000 1.102 130 L HN 0.160 nan 8.230 nan 0.000 0.490 131 P HA -0.025 nan 4.420 nan 0.000 0.269 131 P C -1.046 176.139 177.300 -0.192 0.000 1.215 131 P CA -0.323 62.684 63.100 -0.155 0.000 0.780 131 P CB 0.518 32.046 31.700 -0.286 0.000 0.898 132 D N 2.002 122.324 120.400 -0.131 0.000 2.344 132 D HA 0.262 4.890 4.640 -0.021 0.000 0.253 132 D C -0.637 175.576 176.300 -0.145 0.000 1.255 132 D CA 0.147 54.091 54.000 -0.093 0.000 0.894 132 D CB -0.371 40.418 40.800 -0.018 0.000 1.067 132 D HN 0.196 nan 8.370 nan 0.000 0.492 133 L N 3.943 125.055 121.223 -0.184 0.000 2.370 133 L HA 0.662 4.990 4.340 -0.021 0.000 0.266 133 L C -0.488 176.376 176.870 -0.011 0.000 1.002 133 L CA -1.286 53.391 54.840 -0.272 0.000 0.818 133 L CB 1.436 43.187 42.059 -0.513 0.000 1.325 133 L HN 0.365 nan 8.230 nan 0.000 0.418 134 F N 0.227 120.092 119.950 -0.142 0.000 2.662 134 F HA 0.959 5.474 4.527 -0.020 0.000 0.312 134 F C -1.092 174.674 175.800 -0.056 0.000 1.113 134 F CA -1.062 56.882 58.000 -0.093 0.000 0.951 134 F CB 1.713 40.668 39.000 -0.074 0.000 1.344 134 F HN 0.464 nan 8.300 nan 0.000 0.462 135 A N 1.052 123.923 122.820 0.084 0.000 2.449 135 A HA 0.882 5.190 4.320 -0.021 0.000 0.302 135 A C -1.328 176.323 177.584 0.111 0.000 1.048 135 A CA -0.564 51.475 52.037 0.003 0.000 0.708 135 A CB 1.196 20.171 19.000 -0.042 0.000 1.274 135 A HN 1.751 nan 8.150 nan 0.000 0.410 136 A N 1.413 124.285 122.820 0.087 0.000 2.269 136 A HA 0.634 4.942 4.320 -0.021 0.000 0.302 136 A C 0.784 178.303 177.584 -0.109 0.000 1.266 136 A CA 0.248 52.290 52.037 0.009 0.000 0.894 136 A CB -0.139 18.864 19.000 0.005 0.000 1.147 136 A HN 1.809 nan 8.150 nan 0.000 0.537 137 G N 0.626 109.310 108.800 -0.193 0.000 2.667 137 G HA2 0.301 4.249 3.960 -0.021 0.000 0.250 137 G HA3 0.301 4.249 3.960 -0.021 0.000 0.250 137 G C 0.571 175.196 174.900 -0.458 0.000 1.212 137 G CA -0.155 44.738 45.100 -0.345 0.000 0.874 137 G HN 0.918 nan 8.290 nan 0.000 0.561 138 H N -0.037 118.546 119.070 -0.813 0.000 2.352 138 H HA -0.115 4.428 4.556 -0.021 0.000 0.299 138 H C 2.414 177.199 175.328 -0.905 0.000 1.097 138 H CA 1.638 56.852 56.048 -1.389 0.000 1.311 138 H CB 0.431 29.247 29.762 -1.576 0.000 1.377 138 H HN 0.568 nan 8.280 nan 0.000 0.504 139 E N 1.002 120.777 120.200 -0.708 0.000 2.072 139 E HA -0.104 4.234 4.350 -0.021 0.000 0.191 139 E C 2.402 178.880 176.600 -0.203 0.000 0.985 139 E CA 0.901 56.951 56.400 -0.583 0.000 0.801 139 E CB -0.147 29.221 29.700 -0.553 0.000 0.750 139 E HN 0.459 nan 8.360 nan 0.000 0.452 140 A N 1.222 123.900 122.820 -0.237 0.000 1.898 140 A HA -0.056 4.251 4.320 -0.021 0.000 0.216 140 A C 2.394 179.847 177.584 -0.218 0.000 1.181 140 A CA 1.791 53.724 52.037 -0.173 0.000 0.620 140 A CB -0.917 17.974 19.000 -0.183 0.000 0.819 140 A HN 0.283 nan 8.150 nan 0.000 0.442 141 A N -1.344 121.280 122.820 -0.327 0.000 1.933 141 A HA -0.197 4.111 4.320 -0.021 0.000 0.218 141 A C 2.075 179.347 177.584 -0.520 0.000 1.175 141 A CA 1.341 53.000 52.037 -0.629 0.000 0.628 141 A CB -0.931 17.764 19.000 -0.509 0.000 0.814 141 A HN 0.835 nan 8.150 nan 0.000 0.444 142 W N 0.658 121.819 121.300 -0.232 0.000 2.321 142 W HA -0.261 4.387 4.660 -0.021 0.000 0.306 142 W C 2.276 178.689 176.519 -0.177 0.000 1.217 142 W CA 2.469 59.791 57.345 -0.040 0.000 1.257 142 W CB -0.283 29.358 29.460 0.303 0.000 1.145 142 W HN 0.431 nan 8.180 nan 0.000 0.509 143 A N 0.113 123.024 122.820 0.150 0.000 1.898 143 A HA -0.089 4.218 4.320 -0.021 0.000 0.214 143 A C 2.013 179.547 177.584 -0.084 0.000 1.183 143 A CA 1.367 53.498 52.037 0.157 0.000 0.622 143 A CB -0.998 18.173 19.000 0.285 0.000 0.824 143 A HN 0.260 nan 8.150 nan 0.000 0.444 144 I N -1.092 119.371 120.570 -0.178 0.000 2.264 144 I HA -0.240 3.918 4.170 -0.021 0.000 0.248 144 I C 1.614 177.716 176.117 -0.026 0.000 1.111 144 I CA 1.197 62.418 61.300 -0.131 0.000 1.382 144 I CB -0.294 37.533 38.000 -0.289 0.000 1.060 144 I HN 0.254 nan 8.210 nan 0.000 0.418 145 F N 0.937 120.645 119.950 -0.405 0.000 2.789 145 F HA 0.162 4.676 4.527 -0.021 0.000 0.300 145 F C 1.042 176.456 175.800 -0.643 0.000 1.132 145 F CA -0.189 57.448 58.000 -0.604 0.000 1.404 145 F CB -0.733 37.563 39.000 -1.172 0.000 1.114 145 F HN 0.039 nan 8.300 nan 0.000 0.584 146 R N -1.088 119.124 120.500 -0.479 0.000 3.423 146 R HA -0.223 4.105 4.340 -0.021 0.000 0.271 146 R C 0.319 176.626 176.300 0.011 0.000 1.093 146 R CA 0.148 55.990 56.100 -0.430 0.000 0.730 146 R CB -2.576 27.434 30.300 -0.484 0.000 1.190 146 R HN 0.124 nan 8.270 nan 0.000 0.437 147 F N -0.193 119.535 119.950 -0.370 0.000 2.367 147 F HA 0.193 4.708 4.527 -0.021 0.000 0.298 147 F C 1.890 177.301 175.800 -0.648 0.000 1.094 147 F CA 1.247 58.882 58.000 -0.608 0.000 1.409 147 F CB 0.130 38.305 39.000 -1.376 0.000 1.064 147 F HN 0.400 nan 8.300 nan 0.000 0.528 148 G N -1.389 107.083 108.800 -0.547 0.000 2.441 148 G HA2 0.305 4.253 3.960 -0.021 0.000 0.294 148 G HA3 0.305 4.253 3.960 -0.021 0.000 0.294 148 G C -2.389 172.301 174.900 -0.350 0.000 1.393 148 G CA -0.543 43.931 45.100 -1.044 0.000 0.796 148 G HN -0.318 nan 8.290 nan 0.000 0.494 149 P HA 0.025 nan 4.420 nan 0.000 0.219 149 P C 0.400 177.808 177.300 0.180 0.000 1.150 149 P CA 0.968 64.083 63.100 0.025 0.000 0.814 149 P CB 0.174 31.874 31.700 -0.001 0.000 0.787 150 R N -3.288 117.342 120.500 0.217 0.000 2.664 150 R HA 0.279 4.606 4.340 -0.021 0.000 0.260 150 R C -1.410 174.935 176.300 0.075 0.000 1.062 150 R CA -0.971 55.252 56.100 0.203 0.000 0.902 150 R CB -0.015 30.337 30.300 0.087 0.000 1.258 150 R HN -0.208 nan 8.270 nan 0.000 0.465 151 Y N 3.636 123.794 120.300 -0.236 0.000 2.497 151 Y HA 0.232 4.770 4.550 -0.020 0.000 0.334 151 Y C -1.714 173.908 175.900 -0.463 0.000 1.199 151 Y CA -1.085 56.553 58.100 -0.769 0.000 1.425 151 Y CB 1.005 39.150 38.460 -0.524 0.000 1.291 151 Y HN 0.529 nan 8.280 nan 0.000 0.562 152 P HA 0.197 nan 4.420 nan 0.000 0.253 152 P C -1.415 175.446 177.300 -0.731 0.000 1.863 152 P CA -0.145 61.937 63.100 -1.697 0.000 1.145 152 P CB 0.278 30.980 31.700 -1.664 0.000 1.666 153 D N 1.143 121.372 120.400 -0.284 0.000 2.317 153 D HA 0.415 5.042 4.640 -0.021 0.000 0.234 153 D C 0.155 176.676 176.300 0.368 0.000 1.112 153 D CA -0.063 53.970 54.000 0.056 0.000 0.840 153 D CB 1.991 42.791 40.800 0.000 0.000 1.078 153 D HN 0.150 nan 8.370 nan 0.000 0.486 154 A N 2.623 125.661 122.820 0.362 0.000 2.304 154 A HA 0.489 4.797 4.320 -0.021 0.000 0.301 154 A C -0.248 177.364 177.584 0.047 0.000 1.132 154 A CA -0.547 51.629 52.037 0.231 0.000 0.819 154 A CB 0.257 19.391 19.000 0.223 0.000 1.094 154 A HN 0.371 nan 8.150 nan 0.000 0.492 155 F N 1.421 121.420 119.950 0.081 0.000 2.607 155 F HA 0.101 4.616 4.527 -0.021 0.000 0.374 155 F C 1.666 177.502 175.800 0.061 0.000 1.104 155 F CA 0.145 58.153 58.000 0.012 0.000 1.296 155 F CB 0.433 39.306 39.000 -0.211 0.000 1.085 155 F HN 0.562 nan 8.300 nan 0.000 0.584 156 K N 1.525 122.093 120.400 0.280 0.000 2.209 156 K HA -0.148 4.160 4.320 -0.021 0.000 0.204 156 K C 1.022 177.722 176.600 0.167 0.000 1.048 156 K CA 1.315 57.710 56.287 0.180 0.000 0.940 156 K CB -0.416 32.172 32.500 0.145 0.000 0.729 156 K HN 0.688 nan 8.250 nan 0.000 0.451 157 D N -0.538 119.995 120.400 0.222 0.000 2.368 157 D HA -0.027 4.600 4.640 -0.021 0.000 0.218 157 D C 0.244 176.668 176.300 0.206 0.000 1.112 157 D CA -0.205 53.906 54.000 0.185 0.000 0.834 157 D CB -0.303 40.599 40.800 0.170 0.000 0.953 157 D HN -0.217 nan 8.370 nan 0.000 0.505 158 T N 0.299 114.988 114.554 0.224 0.000 2.940 158 T HA -0.047 4.291 4.350 -0.021 0.000 0.309 158 T C 1.036 175.798 174.700 0.105 0.000 1.056 158 T CA 0.007 62.228 62.100 0.203 0.000 1.137 158 T CB 0.823 69.795 68.868 0.175 0.000 0.976 158 T HN -0.028 nan 8.240 nan 0.000 0.547 159 Q N 2.840 122.700 119.800 0.099 0.000 2.432 159 Q HA 0.079 4.407 4.340 -0.021 0.000 0.205 159 Q C 0.298 176.262 176.000 -0.060 0.000 0.945 159 Q CA 0.160 55.975 55.803 0.020 0.000 0.924 159 Q CB 0.039 28.795 28.738 0.030 0.000 1.016 159 Q HN 0.740 nan 8.270 nan 0.000 0.503 160 F N 4.008 123.849 119.950 -0.181 0.000 2.484 160 F HA 0.133 4.647 4.527 -0.021 0.000 0.360 160 F C -1.802 173.777 175.800 -0.369 0.000 1.101 160 F CA -2.468 55.321 58.000 -0.352 0.000 1.251 160 F CB 0.917 39.496 39.000 -0.700 0.000 1.132 160 F HN -0.133 nan 8.300 nan 0.000 0.570 161 P HA -0.006 nan 4.420 nan 0.000 0.244 161 P C 0.807 177.799 177.300 -0.513 0.000 1.769 161 P CA 0.159 62.838 63.100 -0.701 0.000 1.102 161 P CB 0.038 31.321 31.700 -0.694 0.000 1.937 162 V N 1.030 120.811 119.914 -0.221 0.000 2.867 162 V HA -0.250 3.857 4.120 -0.021 0.000 0.260 162 V C 2.334 178.418 176.094 -0.017 0.000 1.099 162 V CA 1.475 63.734 62.300 -0.067 0.000 1.122 162 V CB -1.298 30.494 31.823 -0.050 0.000 0.708 162 V HN 0.335 nan 8.190 nan 0.000 0.490 163 Q N 2.524 122.283 119.800 -0.069 0.000 2.291 163 Q HA -0.035 4.293 4.340 -0.021 0.000 0.206 163 Q C 1.656 177.613 176.000 -0.071 0.000 0.976 163 Q CA 2.224 57.998 55.803 -0.048 0.000 0.875 163 Q CB -0.502 28.199 28.738 -0.062 0.000 0.927 163 Q HN 0.761 nan 8.270 nan 0.000 0.450 164 A N 1.452 124.194 122.820 -0.130 0.000 2.610 164 A HA 0.085 4.393 4.320 -0.021 0.000 0.286 164 A C 1.778 179.260 177.584 -0.171 0.000 1.306 164 A CA 0.045 51.993 52.037 -0.148 0.000 0.942 164 A CB -0.213 18.666 19.000 -0.203 0.000 1.112 164 A HN 0.514 nan 8.150 nan 0.000 0.527 165 Q N -0.492 119.207 119.800 -0.167 0.000 2.135 165 Q HA -0.140 4.188 4.340 -0.021 0.000 0.204 165 Q C 1.845 177.357 176.000 -0.813 0.000 0.981 165 Q CA 1.680 57.197 55.803 -0.477 0.000 0.856 165 Q CB -0.611 28.019 28.738 -0.180 0.000 0.902 165 Q HN 0.468 nan 8.270 nan 0.000 0.425 166 A N 1.296 123.922 122.820 -0.323 0.000 1.908 166 A HA -0.248 4.060 4.320 -0.021 0.000 0.218 166 A C 1.845 179.354 177.584 -0.125 0.000 1.181 166 A CA 1.754 53.707 52.037 -0.141 0.000 0.627 166 A CB -0.438 18.576 19.000 0.022 0.000 0.818 166 A HN 0.464 nan 8.150 nan 0.000 0.445 167 E N -0.620 119.497 120.200 -0.138 0.000 2.106 167 E HA -0.112 4.226 4.350 -0.021 0.000 0.192 167 E C 1.865 178.414 176.600 -0.085 0.000 0.984 167 E CA 0.962 57.313 56.400 -0.082 0.000 0.806 167 E CB -0.351 29.299 29.700 -0.085 0.000 0.750 167 E HN 0.515 nan 8.360 nan 0.000 0.458 168 L N -0.217 120.894 121.223 -0.186 0.000 2.012 168 L HA -0.132 4.196 4.340 -0.021 0.000 0.210 168 L C 1.728 178.636 176.870 0.063 0.000 1.073 168 L CA 1.810 56.581 54.840 -0.115 0.000 0.748 168 L CB -0.630 41.288 42.059 -0.236 0.000 0.891 168 L HN 0.279 nan 8.230 nan 0.000 0.431 169 W N -0.459 120.875 121.300 0.057 0.000 2.374 169 W HA -0.208 4.440 4.660 -0.021 0.000 0.288 169 W C 2.516 179.075 176.519 0.066 0.000 1.218 169 W CA 0.502 57.861 57.345 0.023 0.000 1.245 169 W CB -0.375 28.942 29.460 -0.238 0.000 1.126 169 W HN 0.251 nan 8.180 nan 0.000 0.545 170 Q N 0.631 120.569 119.800 0.231 0.000 2.181 170 Q HA -0.265 4.062 4.340 -0.021 0.000 0.205 170 Q C 2.212 178.278 176.000 0.111 0.000 0.980 170 Q CA 1.818 57.710 55.803 0.148 0.000 0.862 170 Q CB -0.354 28.432 28.738 0.080 0.000 0.905 170 Q HN 0.551 nan 8.270 nan 0.000 0.429 171 Q N -0.703 119.156 119.800 0.099 0.000 2.403 171 Q HA 0.098 4.426 4.340 -0.021 0.000 0.203 171 Q C 0.261 176.305 176.000 0.072 0.000 0.932 171 Q CA -0.023 55.811 55.803 0.052 0.000 0.945 171 Q CB 0.184 28.923 28.738 0.002 0.000 1.045 171 Q HN 0.225 nan 8.270 nan 0.000 0.511 172 M N 2.130 121.821 119.600 0.151 0.000 2.249 172 M HA 0.387 4.855 4.480 -0.021 0.000 0.351 172 M C -0.471 175.887 176.300 0.097 0.000 1.180 172 M CA -0.882 54.512 55.300 0.156 0.000 1.127 172 M CB 1.747 34.509 32.600 0.269 0.000 1.546 172 M HN 0.105 nan 8.290 nan 0.000 0.461 173 V N 0.960 120.906 119.914 0.053 0.000 3.130 173 V HA 0.731 4.839 4.120 -0.021 0.000 0.310 173 V C -2.941 173.150 176.094 -0.005 0.000 1.158 173 V CA -2.394 59.921 62.300 0.025 0.000 1.029 173 V CB 1.460 33.286 31.823 0.005 0.000 1.057 173 V HN 0.606 nan 8.190 nan 0.000 0.436 174 P HA 0.269 nan 4.420 nan 0.000 0.269 174 P C -1.225 176.050 177.300 -0.041 0.000 1.215 174 P CA 0.352 63.422 63.100 -0.051 0.000 0.780 174 P CB 0.302 32.025 31.700 0.039 0.000 0.898 175 D N 1.223 121.433 120.400 -0.315 0.000 2.492 175 D HA 0.178 4.805 4.640 -0.021 0.000 0.248 175 D C -0.610 175.572 176.300 -0.197 0.000 1.101 175 D CA -0.385 53.414 54.000 -0.335 0.000 0.840 175 D CB 0.654 40.905 40.800 -0.915 0.000 1.209 175 D HN 0.254 nan 8.370 nan 0.000 0.524 176 W N 3.684 124.903 121.300 -0.134 0.000 3.330 176 W HA 0.177 4.824 4.660 -0.022 0.000 0.348 176 W C 1.764 178.314 176.519 0.052 0.000 1.205 176 W CA -0.408 56.921 57.345 -0.027 0.000 1.841 176 W CB -0.327 29.131 29.460 -0.004 0.000 1.084 176 W HN 0.430 nan 8.180 nan 0.000 0.665 177 L N 0.906 122.288 121.223 0.265 0.000 2.021 177 L HA -0.122 4.205 4.340 -0.021 0.000 0.215 177 L C 2.329 179.336 176.870 0.228 0.000 1.074 177 L CA 2.559 57.563 54.840 0.273 0.000 0.760 177 L CB -0.969 41.289 42.059 0.331 0.000 0.889 177 L HN 0.112 nan 8.230 nan 0.000 0.433 178 G N -2.239 106.697 108.800 0.227 0.000 2.598 178 G HA2 -0.180 3.767 3.960 -0.021 0.000 0.215 178 G HA3 -0.180 3.767 3.960 -0.021 0.000 0.215 178 G C 1.385 176.346 174.900 0.101 0.000 1.131 178 G CA 0.750 45.939 45.100 0.149 0.000 0.785 178 G HN 0.569 nan 8.290 nan 0.000 0.539 179 S N -1.239 114.532 115.700 0.119 0.000 2.557 179 S HA 0.502 4.960 4.470 -0.021 0.000 0.223 179 S C 0.597 175.286 174.600 0.148 0.000 0.969 179 S CA -0.454 57.812 58.200 0.111 0.000 0.927 179 S CB 0.043 63.299 63.200 0.094 0.000 0.806 179 S HN 0.171 nan 8.310 nan 0.000 0.489 180 M N 1.326 121.012 119.600 0.144 0.000 2.761 180 M HA 0.583 5.051 4.480 -0.021 0.000 0.305 180 M C -2.621 173.729 176.300 0.084 0.000 1.235 180 M CA -2.331 53.039 55.300 0.118 0.000 0.850 180 M CB 1.724 34.400 32.600 0.127 0.000 1.744 180 M HN -0.065 nan 8.290 nan 0.000 0.480 181 P HA 0.213 nan 4.420 nan 0.000 0.273 181 P C -1.248 176.075 177.300 0.037 0.000 1.250 181 P CA -0.270 62.854 63.100 0.041 0.000 0.793 181 P CB 0.427 32.144 31.700 0.028 0.000 1.011 182 T N 0.936 115.508 114.554 0.031 0.000 2.841 182 T HA 0.462 4.800 4.350 -0.021 0.000 0.285 182 T C -2.295 172.414 174.700 0.014 0.000 0.991 182 T CA -0.987 61.129 62.100 0.028 0.000 0.966 182 T CB 0.481 69.376 68.868 0.045 0.000 0.962 182 T HN 0.272 nan 8.240 nan 0.000 0.438 183 P HA 0.208 nan 4.420 nan 0.000 0.269 183 P C 0.033 177.285 177.300 -0.079 0.000 1.209 183 P CA -0.466 62.613 63.100 -0.034 0.000 0.776 183 P CB 0.390 32.061 31.700 -0.048 0.000 0.876 184 N N 2.580 121.186 118.700 -0.156 0.000 2.395 184 N HA -0.015 4.713 4.740 -0.021 0.000 0.246 184 N C -1.523 173.870 175.510 -0.195 0.000 1.246 184 N CA -0.964 51.986 53.050 -0.166 0.000 0.879 184 N CB 0.294 38.623 38.487 -0.263 0.000 1.098 184 N HN 0.233 nan 8.380 nan 0.000 0.444 185 P HA -0.118 nan 4.420 nan 0.000 0.221 185 P C 0.696 177.945 177.300 -0.085 0.000 1.145 185 P CA 1.225 64.289 63.100 -0.060 0.000 0.795 185 P CB 0.122 31.820 31.700 -0.004 0.000 0.775 186 T N -0.981 113.488 114.554 -0.142 0.000 2.759 186 T HA -0.129 4.209 4.350 -0.021 0.000 0.269 186 T C 1.794 176.399 174.700 -0.159 0.000 1.042 186 T CA 1.205 63.234 62.100 -0.119 0.000 1.140 186 T CB -0.993 67.823 68.868 -0.086 0.000 0.864 186 T HN -0.061 nan 8.240 nan 0.000 0.455 187 V N 1.691 121.427 119.914 -0.297 0.000 2.255 187 V HA -0.221 3.887 4.120 -0.021 0.000 0.247 187 V C 2.895 178.944 176.094 -0.075 0.000 1.051 187 V CA 1.893 64.080 62.300 -0.188 0.000 1.018 187 V CB -1.220 30.473 31.823 -0.216 0.000 0.641 187 V HN 0.556 nan 8.190 nan 0.000 0.445 188 A N 0.113 122.896 122.820 -0.061 0.000 1.933 188 A HA -0.210 4.098 4.320 -0.021 0.000 0.218 188 A C 2.036 179.617 177.584 -0.004 0.000 1.175 188 A CA 1.879 53.903 52.037 -0.022 0.000 0.628 188 A CB -0.644 18.348 19.000 -0.013 0.000 0.814 188 A HN 0.604 nan 8.150 nan 0.000 0.444 189 N N 0.174 118.874 118.700 0.000 0.000 2.244 189 N HA -0.073 4.654 4.740 -0.021 0.000 0.183 189 N C 1.590 177.116 175.510 0.027 0.000 1.016 189 N CA 1.148 54.215 53.050 0.029 0.000 0.866 189 N CB -0.449 38.065 38.487 0.046 0.000 0.980 189 N HN 0.519 nan 8.380 nan 0.000 0.430 190 L N 0.119 121.349 121.223 0.012 0.000 2.141 190 L HA -0.090 4.237 4.340 -0.021 0.000 0.209 190 L C 2.482 179.353 176.870 0.001 0.000 1.094 190 L CA 0.767 55.613 54.840 0.011 0.000 0.763 190 L CB -0.393 41.676 42.059 0.017 0.000 0.908 190 L HN 0.144 nan 8.230 nan 0.000 0.437 191 S N 0.082 115.782 115.700 0.000 0.000 2.355 191 S HA -0.190 4.267 4.470 -0.021 0.000 0.222 191 S C 2.021 176.621 174.600 0.001 0.000 1.031 191 S CA 1.284 59.483 58.200 -0.002 0.000 0.993 191 S CB 0.009 63.209 63.200 0.001 0.000 0.859 191 S HN 0.321 nan 8.310 nan 0.000 0.453 192 K N 0.338 120.746 120.400 0.013 0.000 2.063 192 K HA -0.102 4.205 4.320 -0.021 0.000 0.208 192 K C 2.092 178.703 176.600 0.017 0.000 1.048 192 K CA 1.497 57.796 56.287 0.020 0.000 0.928 192 K CB -0.434 32.090 32.500 0.040 0.000 0.713 192 K HN 0.322 nan 8.250 nan 0.000 0.442 193 L N 1.094 122.334 121.223 0.028 0.000 2.017 193 L HA -0.124 4.203 4.340 -0.021 0.000 0.208 193 L C 2.217 179.058 176.870 -0.049 0.000 1.073 193 L CA 1.848 56.699 54.840 0.018 0.000 0.745 193 L CB -0.717 41.359 42.059 0.029 0.000 0.894 193 L HN 0.134 nan 8.230 nan 0.000 0.432 194 A N -0.302 122.492 122.820 -0.045 0.000 1.908 194 A HA -0.201 4.107 4.320 -0.021 0.000 0.218 194 A C 2.279 179.834 177.584 -0.048 0.000 1.181 194 A CA 2.191 54.194 52.037 -0.057 0.000 0.627 194 A CB -0.909 18.067 19.000 -0.040 0.000 0.818 194 A HN 0.531 nan 8.150 nan 0.000 0.445 195 I N -0.544 120.007 120.570 -0.033 0.000 2.252 195 I HA -0.256 3.902 4.170 -0.021 0.000 0.245 195 I C 2.530 178.621 176.117 -0.043 0.000 1.102 195 I CA 1.803 63.086 61.300 -0.029 0.000 1.385 195 I CB -0.241 37.748 38.000 -0.017 0.000 1.064 195 I HN 0.407 nan 8.210 nan 0.000 0.414 196 K N 1.540 121.907 120.400 -0.055 0.000 2.032 196 K HA -0.180 4.128 4.320 -0.021 0.000 0.209 196 K C 2.089 178.625 176.600 -0.108 0.000 1.048 196 K CA 1.552 57.789 56.287 -0.083 0.000 0.927 196 K CB -0.099 32.343 32.500 -0.096 0.000 0.712 196 K HN 0.295 nan 8.250 nan 0.000 0.441 197 L N 0.267 121.413 121.223 -0.128 0.000 2.313 197 L HA -0.058 4.270 4.340 -0.021 0.000 0.214 197 L C 0.337 177.163 176.870 -0.073 0.000 1.119 197 L CA 0.609 55.359 54.840 -0.149 0.000 0.809 197 L CB -0.373 41.539 42.059 -0.246 0.000 0.933 197 L HN 0.386 nan 8.230 nan 0.000 0.449 198 D N 0.809 121.183 120.400 -0.044 0.000 2.716 198 D HA -0.096 4.531 4.640 -0.021 0.000 0.239 198 D C 0.108 176.443 176.300 0.058 0.000 1.125 198 D CA 1.026 55.024 54.000 -0.003 0.000 0.681 198 D CB -0.998 39.795 40.800 -0.011 0.000 1.070 198 D HN 0.581 nan 8.370 nan 0.000 0.432 199 G N -0.432 108.403 108.800 0.059 0.000 3.220 199 G HA2 0.421 4.368 3.960 -0.021 0.000 0.636 199 G HA3 0.421 4.368 3.960 -0.021 0.000 0.636 199 G C -0.456 174.541 174.900 0.162 0.000 1.226 199 G CA -0.114 45.073 45.100 0.146 0.000 1.177 199 G HN 0.686 nan 8.290 nan 0.000 0.527 200 T N 0.267 114.836 114.554 0.024 0.000 2.900 200 T HA 0.660 4.997 4.350 -0.021 0.000 0.303 200 T C -0.258 174.418 174.700 -0.040 0.000 1.142 200 T CA -0.293 61.816 62.100 0.016 0.000 1.007 200 T CB 1.949 70.784 68.868 -0.055 0.000 1.156 200 T HN 1.128 nan 8.240 nan 0.000 0.490 201 V N 5.354 125.259 119.914 -0.016 0.000 2.406 201 V HA 0.404 4.512 4.120 -0.021 0.000 0.272 201 V C 0.136 176.203 176.094 -0.046 0.000 1.043 201 V CA -0.549 61.725 62.300 -0.043 0.000 0.915 201 V CB 0.770 32.566 31.823 -0.044 0.000 0.988 201 V HN 0.689 nan 8.190 nan 0.000 0.466 202 L N 6.393 127.581 121.223 -0.059 0.000 2.265 202 L HA 0.533 4.861 4.340 -0.021 0.000 0.288 202 L C -0.341 176.484 176.870 -0.074 0.000 1.058 202 L CA -0.141 54.658 54.840 -0.068 0.000 0.809 202 L CB 1.141 43.148 42.059 -0.086 0.000 1.179 202 L HN 0.505 nan 8.230 nan 0.000 0.429 203 L N 4.286 125.466 121.223 -0.071 0.000 2.343 203 L HA 0.507 4.835 4.340 -0.021 0.000 0.278 203 L C 0.008 176.868 176.870 -0.016 0.000 0.996 203 L CA 0.042 54.850 54.840 -0.054 0.000 0.831 203 L CB 1.484 43.500 42.059 -0.071 0.000 1.232 203 L HN 0.781 nan 8.230 nan 0.000 0.413 204 S N 2.674 118.414 115.700 0.067 0.000 2.751 204 S HA 0.606 5.064 4.470 -0.021 0.000 0.310 204 S C -0.960 173.814 174.600 0.291 0.000 1.128 204 S CA -0.663 57.628 58.200 0.153 0.000 0.931 204 S CB 1.781 65.007 63.200 0.043 0.000 1.177 204 S HN 0.798 nan 8.310 nan 0.000 0.530 205 H N -0.518 118.625 119.070 0.122 0.000 3.042 205 H HA 0.413 4.957 4.556 -0.021 0.000 0.345 205 H C 0.222 175.583 175.328 0.057 0.000 1.052 205 H CA 0.314 56.409 56.048 0.077 0.000 1.311 205 H CB 1.612 31.408 29.762 0.057 0.000 1.810 205 H HN 0.944 nan 8.280 nan 0.000 0.505 206 S N 2.264 117.941 115.700 -0.039 0.000 4.139 206 S HA -0.417 4.041 4.470 -0.021 0.000 0.603 206 S C 1.780 176.378 174.600 -0.005 0.000 1.897 206 S CA 2.038 60.252 58.200 0.024 0.000 4.241 206 S CB -1.336 61.806 63.200 -0.097 0.000 0.221 206 S HN 0.909 nan 8.310 nan 0.000 0.488 207 Q N 0.774 120.556 119.800 -0.030 0.000 2.152 207 Q HA -0.169 4.159 4.340 -0.021 0.000 0.206 207 Q C 1.931 177.749 176.000 -0.303 0.000 0.985 207 Q CA 2.626 58.391 55.803 -0.064 0.000 0.863 207 Q CB -0.354 28.398 28.738 0.023 0.000 0.904 207 Q HN 0.798 nan 8.270 nan 0.000 0.422 208 S N -1.541 113.884 115.700 -0.458 0.000 2.593 208 S HA 0.136 4.594 4.470 -0.021 0.000 0.217 208 S C 1.689 176.046 174.600 -0.405 0.000 0.966 208 S CA 0.176 57.779 58.200 -0.996 0.000 0.914 208 S CB 0.270 63.015 63.200 -0.758 0.000 0.776 208 S HN 0.505 nan 8.310 nan 0.000 0.523 209 G N 2.499 111.227 108.800 -0.121 0.000 2.513 209 G HA2 -0.228 3.719 3.960 -0.021 0.000 0.219 209 G HA3 -0.228 3.719 3.960 -0.021 0.000 0.219 209 G C 1.192 176.206 174.900 0.190 0.000 1.160 209 G CA 1.151 46.293 45.100 0.071 0.000 0.767 209 G HN 0.564 nan 8.290 nan 0.000 0.571 210 I N -0.509 120.168 120.570 0.177 0.000 2.676 210 I HA 0.055 4.213 4.170 -0.021 0.000 0.259 210 I C 2.193 178.545 176.117 0.391 0.000 1.194 210 I CA -0.178 61.320 61.300 0.329 0.000 1.473 210 I CB -0.250 37.873 38.000 0.204 0.000 1.096 210 I HN 0.176 nan 8.210 nan 0.000 0.443 211 Y N 1.330 121.697 120.300 0.111 0.000 2.081 211 Y HA -0.150 4.388 4.550 -0.021 0.000 0.280 211 Y C -0.156 175.742 175.900 -0.004 0.000 1.163 211 Y CA 1.132 59.264 58.100 0.052 0.000 1.135 211 Y CB -2.833 35.644 38.460 0.029 0.000 0.970 211 Y HN 0.258 nan 8.280 nan 0.000 0.498 212 P HA -0.150 nan 4.420 nan 0.000 0.218 212 P C 1.536 178.732 177.300 -0.174 0.000 1.148 212 P CA 1.565 64.575 63.100 -0.149 0.000 0.822 212 P CB -0.369 31.121 31.700 -0.349 0.000 0.784 213 F N -0.174 119.816 119.950 0.067 0.000 2.186 213 F HA -0.096 4.419 4.527 -0.021 0.000 0.299 213 F C 2.540 178.363 175.800 0.038 0.000 1.090 213 F CA 1.271 59.295 58.000 0.039 0.000 1.307 213 F CB -1.427 37.552 39.000 -0.035 0.000 1.019 213 F HN -0.062 nan 8.300 nan 0.000 0.489 214 Q N -0.334 119.597 119.800 0.218 0.000 2.119 214 Q HA -0.136 4.192 4.340 -0.021 0.000 0.201 214 Q C 2.148 178.193 176.000 0.075 0.000 0.972 214 Q CA 1.941 57.820 55.803 0.126 0.000 0.847 214 Q CB -0.548 28.254 28.738 0.106 0.000 0.903 214 Q HN 0.349 nan 8.270 nan 0.000 0.433 215 T N 0.977 115.565 114.554 0.056 0.000 2.708 215 T HA -0.184 4.154 4.350 -0.021 0.000 0.266 215 T C 1.935 176.654 174.700 0.031 0.000 1.037 215 T CA 1.357 63.471 62.100 0.024 0.000 1.146 215 T CB -0.322 68.550 68.868 0.007 0.000 0.865 215 T HN 0.406 nan 8.240 nan 0.000 0.435 216 A N 1.302 124.148 122.820 0.044 0.000 1.933 216 A HA 0.192 4.500 4.320 -0.021 0.000 0.218 216 A C 2.615 180.240 177.584 0.068 0.000 1.175 216 A CA 1.755 53.824 52.037 0.053 0.000 0.628 216 A CB -0.998 18.045 19.000 0.072 0.000 0.814 216 A HN 0.509 nan 8.150 nan 0.000 0.444 217 A N -0.658 122.213 122.820 0.086 0.000 1.930 217 A HA -0.097 4.210 4.320 -0.021 0.000 0.217 217 A C 2.247 179.861 177.584 0.050 0.000 1.175 217 A CA 1.758 53.840 52.037 0.075 0.000 0.627 217 A CB -0.499 18.550 19.000 0.081 0.000 0.815 217 A HN 0.613 nan 8.150 nan 0.000 0.443 218 M N -1.670 117.955 119.600 0.041 0.000 2.132 218 M HA -0.075 4.393 4.480 -0.021 0.000 0.263 218 M C -0.129 176.185 176.300 0.023 0.000 1.065 218 M CA 1.554 56.870 55.300 0.027 0.000 1.122 218 M CB 0.165 32.777 32.600 0.019 0.000 1.365 218 M HN 0.419 nan 8.290 nan 0.000 0.411 219 N N -0.637 118.077 118.700 0.023 0.000 2.648 219 N HA 0.218 4.946 4.740 -0.021 0.000 0.272 219 N C -2.604 172.916 175.510 0.017 0.000 1.118 219 N CA -1.140 51.920 53.050 0.018 0.000 0.973 219 N CB 1.523 40.017 38.487 0.011 0.000 1.565 219 N HN -0.061 nan 8.380 nan 0.000 0.542 220 P HA -0.010 nan 4.420 nan 0.000 0.241 220 P C 0.053 177.355 177.300 0.004 0.000 1.191 220 P CA 0.327 63.438 63.100 0.017 0.000 0.771 220 P CB 0.432 32.147 31.700 0.025 0.000 0.929 221 K N 0.959 121.360 120.400 0.002 0.000 2.472 221 K HA 0.214 4.522 4.320 -0.021 0.000 0.280 221 K C 1.098 177.692 176.600 -0.010 0.000 1.028 221 K CA 1.012 57.297 56.287 -0.003 0.000 1.045 221 K CB -0.639 31.860 32.500 -0.001 0.000 0.902 221 K HN 0.192 nan 8.250 nan 0.000 0.478 222 G N 3.835 112.627 108.800 -0.013 0.000 2.179 222 G HA2 -0.255 3.693 3.960 -0.021 0.000 0.260 222 G HA3 -0.255 3.693 3.960 -0.021 0.000 0.260 222 G C 0.102 174.980 174.900 -0.038 0.000 0.977 222 G CA 0.216 45.306 45.100 -0.018 0.000 0.641 222 G HN 0.621 nan 8.290 nan 0.000 0.533 223 I N 2.083 122.626 120.570 -0.045 0.000 2.291 223 I HA 0.258 4.416 4.170 -0.021 0.000 0.290 223 I C 1.563 177.621 176.117 -0.097 0.000 1.050 223 I CA -0.146 61.117 61.300 -0.061 0.000 1.245 223 I CB 1.188 39.164 38.000 -0.040 0.000 1.405 223 I HN 0.025 nan 8.210 nan 0.000 0.478 224 T N 4.459 118.914 114.554 -0.165 0.000 2.937 224 T HA 0.236 4.573 4.350 -0.021 0.000 0.260 224 T C 0.649 175.233 174.700 -0.193 0.000 1.051 224 T CA 0.540 62.462 62.100 -0.297 0.000 1.141 224 T CB 0.267 68.757 68.868 -0.631 0.000 0.879 224 T HN 0.716 nan 8.240 nan 0.000 0.459 225 A N 0.106 122.864 122.820 -0.102 0.000 2.601 225 A HA 0.717 5.025 4.320 -0.021 0.000 0.291 225 A C -1.990 175.619 177.584 0.041 0.000 1.075 225 A CA -0.822 51.231 52.037 0.027 0.000 0.671 225 A CB 0.910 19.953 19.000 0.071 0.000 1.277 225 A HN 0.247 nan 8.150 nan 0.000 0.417 226 I N 0.789 121.418 120.570 0.099 0.000 2.498 226 I HA 0.537 4.694 4.170 -0.021 0.000 0.290 226 I C -1.010 175.089 176.117 -0.029 0.000 1.032 226 I CA -1.015 60.256 61.300 -0.049 0.000 1.073 226 I CB 2.176 40.019 38.000 -0.261 0.000 1.251 226 I HN 0.338 nan 8.210 nan 0.000 0.426 227 V N 4.321 124.190 119.914 -0.075 0.000 2.444 227 V HA 0.429 4.537 4.120 -0.021 0.000 0.294 227 V C -0.250 175.825 176.094 -0.031 0.000 1.022 227 V CA -0.455 61.782 62.300 -0.106 0.000 0.850 227 V CB 1.740 33.505 31.823 -0.097 0.000 0.992 227 V HN 0.751 nan 8.190 nan 0.000 0.426 228 S N 4.017 119.732 115.700 0.026 0.000 2.596 228 S HA 0.622 5.080 4.470 -0.021 0.000 0.318 228 S C -0.760 173.879 174.600 0.065 0.000 1.097 228 S CA -0.444 57.817 58.200 0.102 0.000 1.080 228 S CB 1.395 64.748 63.200 0.254 0.000 0.991 228 S HN 0.469 nan 8.310 nan 0.000 0.471 229 V N 5.869 125.841 119.914 0.097 0.000 2.368 229 V HA 0.350 4.458 4.120 -0.021 0.000 0.266 229 V C 0.383 176.455 176.094 -0.036 0.000 1.045 229 V CA -0.324 61.994 62.300 0.030 0.000 0.899 229 V CB 0.446 32.333 31.823 0.108 0.000 1.006 229 V HN 1.072 nan 8.190 nan 0.000 0.470 230 E N 3.903 123.841 120.200 -0.436 0.000 2.197 230 E HA -0.169 4.169 4.350 -0.021 0.000 0.184 230 E C -2.212 174.399 176.600 0.020 0.000 1.439 230 E CA -0.097 55.926 56.400 -0.629 0.000 0.688 230 E CB -0.836 28.596 29.700 -0.448 0.000 1.090 230 E HN 0.574 nan 8.360 nan 0.000 0.341 231 P HA -0.068 nan 4.420 nan 0.000 0.268 231 P C 1.115 178.579 177.300 0.273 0.000 1.205 231 P CA 0.522 63.735 63.100 0.188 0.000 0.771 231 P CB 0.993 32.806 31.700 0.188 0.000 0.858 232 G N 2.172 111.064 108.800 0.154 0.000 2.422 232 G HA2 -0.091 3.857 3.960 -0.021 0.000 0.218 232 G HA3 -0.091 3.857 3.960 -0.021 0.000 0.218 232 G C 0.307 175.225 174.900 0.031 0.000 1.140 232 G CA 0.618 45.738 45.100 0.033 0.000 0.775 232 G HN 0.500 nan 8.290 nan 0.000 0.545 233 E N -1.276 118.956 120.200 0.053 0.000 2.308 233 E HA 0.396 4.733 4.350 -0.021 0.000 0.275 233 E C -1.221 175.364 176.600 -0.024 0.000 0.890 233 E CA -0.611 55.799 56.400 0.016 0.000 0.754 233 E CB 1.681 31.378 29.700 -0.005 0.000 1.207 233 E HN -0.010 nan 8.360 nan 0.000 0.426 234 c N 2.284 120.817 118.600 -0.112 0.000 2.349 234 c HA 0.574 5.132 4.570 -0.021 0.000 0.361 234 c C -1.978 171.783 174.090 -0.549 0.000 1.189 234 c CA -1.382 54.697 56.329 -0.416 0.000 2.155 234 c CB 0.813 43.133 42.510 -0.318 0.000 2.336 234 c HN 0.532 nan 8.230 nan 0.000 0.540 235 P HA 0.102 nan 4.420 nan 0.000 0.269 235 P C -0.637 176.452 177.300 -0.351 0.000 1.217 235 P CA 0.049 62.745 63.100 -0.672 0.000 0.783 235 P CB 0.358 31.515 31.700 -0.905 0.000 0.898 236 K N 3.025 123.348 120.400 -0.129 0.000 2.168 236 K HA 0.147 4.454 4.320 -0.021 0.000 0.258 236 K C -1.619 175.029 176.600 0.081 0.000 1.010 236 K CA -1.835 54.446 56.287 -0.009 0.000 0.929 236 K CB -0.552 31.947 32.500 -0.002 0.000 0.998 236 K HN 0.244 nan 8.250 nan 0.000 0.479 237 P HA -0.144 nan 4.420 nan 0.000 0.217 237 P C 0.312 177.670 177.300 0.098 0.000 1.148 237 P CA 1.338 64.514 63.100 0.125 0.000 0.828 237 P CB 0.315 32.064 31.700 0.082 0.000 0.783 238 E N -0.665 119.576 120.200 0.068 0.000 2.418 238 E HA -0.091 4.247 4.350 -0.021 0.000 0.197 238 E C 1.010 177.647 176.600 0.062 0.000 1.026 238 E CA 0.700 57.132 56.400 0.054 0.000 0.862 238 E CB -0.762 28.960 29.700 0.037 0.000 0.799 238 E HN 0.295 nan 8.360 nan 0.000 0.518 239 D N -0.697 119.750 120.400 0.077 0.000 2.328 239 D HA -0.029 4.598 4.640 -0.021 0.000 0.221 239 D C 1.625 178.006 176.300 0.134 0.000 1.072 239 D CA 0.238 54.287 54.000 0.082 0.000 0.850 239 D CB 0.520 41.343 40.800 0.037 0.000 0.922 239 D HN 0.199 nan 8.370 nan 0.000 0.516 240 V N -1.111 118.893 119.914 0.149 0.000 2.591 240 V HA -0.164 3.943 4.120 -0.021 0.000 0.249 240 V C 1.899 178.064 176.094 0.118 0.000 1.053 240 V CA 0.877 63.276 62.300 0.166 0.000 1.068 240 V CB -0.443 31.447 31.823 0.112 0.000 0.689 240 V HN -0.132 nan 8.190 nan 0.000 0.462 241 K N 1.891 122.342 120.400 0.086 0.000 2.044 241 K HA -0.078 4.230 4.320 -0.021 0.000 0.210 241 K C 0.027 176.671 176.600 0.073 0.000 1.049 241 K CA 2.230 58.557 56.287 0.067 0.000 0.927 241 K CB -2.251 30.279 32.500 0.051 0.000 0.713 241 K HN 0.495 nan 8.250 nan 0.000 0.443 242 P HA -0.045 nan 4.420 nan 0.000 0.230 242 P C 0.341 177.703 177.300 0.104 0.000 1.158 242 P CA 0.958 64.108 63.100 0.083 0.000 0.769 242 P CB 0.168 31.918 31.700 0.082 0.000 0.807 243 L N -1.640 119.666 121.223 0.137 0.000 2.693 243 L HA 0.117 4.445 4.340 -0.021 0.000 0.235 243 L C 1.750 178.700 176.870 0.133 0.000 1.127 243 L CA 0.479 55.423 54.840 0.173 0.000 0.914 243 L CB -0.800 41.433 42.059 0.290 0.000 1.193 243 L HN 0.013 nan 8.230 nan 0.000 0.502 244 T N -4.814 109.794 114.554 0.091 0.000 3.051 244 T HA -0.052 4.285 4.350 -0.021 0.000 0.269 244 T C 1.574 176.305 174.700 0.052 0.000 1.127 244 T CA 0.879 63.017 62.100 0.064 0.000 1.107 244 T CB -0.029 68.866 68.868 0.044 0.000 0.898 244 T HN 0.110 nan 8.240 nan 0.000 0.517 245 S N 0.382 116.113 115.700 0.051 0.000 2.540 245 S HA 0.436 4.894 4.470 -0.021 0.000 0.218 245 S C 0.288 174.906 174.600 0.030 0.000 0.977 245 S CA -0.465 57.754 58.200 0.031 0.000 0.918 245 S CB -0.106 63.105 63.200 0.020 0.000 0.806 245 S HN 0.516 nan 8.310 nan 0.000 0.496 246 I N 3.170 123.779 120.570 0.064 0.000 2.354 246 I HA 0.327 4.485 4.170 -0.021 0.000 0.286 246 I C -2.723 173.470 176.117 0.126 0.000 1.007 246 I CA -2.576 58.766 61.300 0.070 0.000 1.167 246 I CB 1.705 39.757 38.000 0.086 0.000 1.320 246 I HN -0.144 nan 8.210 nan 0.000 0.458 247 P HA 0.117 nan 4.420 nan 0.000 0.268 247 P C -0.847 176.720 177.300 0.445 0.000 1.205 247 P CA -0.073 63.174 63.100 0.244 0.000 0.771 247 P CB 0.792 32.543 31.700 0.085 0.000 0.858 248 V N 4.052 124.247 119.914 0.468 0.000 2.638 248 V HA 0.427 4.534 4.120 -0.021 0.000 0.306 248 V C -0.462 175.624 176.094 -0.013 0.000 1.052 248 V CA -0.627 61.858 62.300 0.308 0.000 0.885 248 V CB 1.926 33.981 31.823 0.387 0.000 0.999 248 V HN 0.333 nan 8.190 nan 0.000 0.424 249 L N 5.912 126.853 121.223 -0.469 0.000 2.356 249 L HA 0.792 5.119 4.340 -0.021 0.000 0.277 249 L C -0.821 175.889 176.870 -0.266 0.000 0.996 249 L CA -0.100 54.284 54.840 -0.761 0.000 0.822 249 L CB 1.903 42.928 42.059 -1.723 0.000 1.256 249 L HN 0.448 nan 8.230 nan 0.000 0.413 250 V N 5.675 125.529 119.914 -0.101 0.000 2.495 250 V HA 0.614 4.721 4.120 -0.021 0.000 0.298 250 V C -0.538 175.570 176.094 0.023 0.000 1.031 250 V CA -0.658 61.673 62.300 0.053 0.000 0.871 250 V CB 1.928 33.882 31.823 0.218 0.000 0.988 250 V HN 0.521 nan 8.190 nan 0.000 0.432 251 V N 5.281 125.181 119.914 -0.024 0.000 2.495 251 V HA 0.592 4.699 4.120 -0.021 0.000 0.298 251 V C -0.831 175.192 176.094 -0.117 0.000 1.031 251 V CA -0.527 61.763 62.300 -0.017 0.000 0.871 251 V CB 1.599 33.409 31.823 -0.022 0.000 0.988 251 V HN 0.662 nan 8.190 nan 0.000 0.432 252 F N 1.739 121.684 119.950 -0.008 0.000 2.551 252 F HA 0.789 5.304 4.527 -0.020 0.000 0.316 252 F C 0.938 176.722 175.800 -0.027 0.000 1.089 252 F CA -0.199 57.790 58.000 -0.018 0.000 0.915 252 F CB 2.263 41.257 39.000 -0.010 0.000 1.186 252 F HN 0.635 nan 8.300 nan 0.000 0.456 253 G N 0.396 109.259 108.800 0.106 0.000 2.783 253 G HA2 0.264 4.212 3.960 -0.021 0.000 0.182 253 G HA3 0.264 4.212 3.960 -0.021 0.000 0.182 253 G C -1.186 173.756 174.900 0.069 0.000 1.516 253 G CA -0.035 45.097 45.100 0.054 0.000 1.079 253 G HN 0.489 nan 8.290 nan 0.000 0.573 254 D N -2.588 117.842 120.400 0.050 0.000 2.525 254 D HA 0.308 4.936 4.640 -0.021 0.000 0.249 254 D C 0.065 176.411 176.300 0.076 0.000 1.072 254 D CA -0.526 53.485 54.000 0.017 0.000 1.067 254 D CB 0.583 41.363 40.800 -0.034 0.000 1.282 254 D HN 0.474 nan 8.370 nan 0.000 0.587 255 H N 0.413 119.479 119.070 -0.006 0.000 2.820 255 H HA -0.152 4.391 4.556 -0.021 0.000 0.295 255 H C 1.219 176.680 175.328 0.223 0.000 1.187 255 H CA 0.206 56.257 56.048 0.004 0.000 1.144 255 H CB -0.799 28.864 29.762 -0.164 0.000 1.354 255 H HN 0.334 nan 8.280 nan 0.000 0.395 256 I N 0.286 120.994 120.570 0.231 0.000 2.277 256 I HA -0.141 4.017 4.170 -0.021 0.000 0.243 256 I C 2.180 178.504 176.117 0.346 0.000 1.094 256 I CA 1.107 62.582 61.300 0.292 0.000 1.393 256 I CB -0.451 37.664 38.000 0.191 0.000 1.078 256 I HN 0.197 nan 8.210 nan 0.000 0.417 257 E N 1.089 121.419 120.200 0.216 0.000 2.160 257 E HA -0.231 4.107 4.350 -0.021 0.000 0.195 257 E C 1.782 178.480 176.600 0.162 0.000 0.991 257 E CA 1.213 57.709 56.400 0.161 0.000 0.810 257 E CB -0.124 29.628 29.700 0.087 0.000 0.742 257 E HN 0.618 nan 8.360 nan 0.000 0.466 258 E N -0.294 120.014 120.200 0.180 0.000 2.489 258 E HA -0.034 4.303 4.350 -0.021 0.000 0.193 258 E C -0.480 176.041 176.600 -0.132 0.000 1.057 258 E CA 0.005 56.412 56.400 0.012 0.000 0.866 258 E CB 0.097 29.774 29.700 -0.039 0.000 0.916 258 E HN 0.123 nan 8.360 nan 0.000 0.500 259 F N 1.305 121.386 119.950 0.219 0.000 2.402 259 F HA 0.325 4.840 4.527 -0.020 0.000 0.355 259 F C -1.788 174.112 175.800 0.166 0.000 1.123 259 F CA -2.957 55.178 58.000 0.226 0.000 1.021 259 F CB 1.921 41.139 39.000 0.364 0.000 1.160 259 F HN -0.176 nan 8.300 nan 0.000 0.451 260 P HA -0.142 nan 4.420 nan 0.000 0.222 260 P C 1.715 179.053 177.300 0.063 0.000 1.147 260 P CA 1.046 64.213 63.100 0.111 0.000 0.790 260 P CB 0.137 31.868 31.700 0.052 0.000 0.780 261 R N -1.683 118.840 120.500 0.039 0.000 2.115 261 R HA -0.104 4.224 4.340 -0.021 0.000 0.230 261 R C 1.456 177.542 176.300 -0.358 0.000 1.111 261 R CA 1.487 57.443 56.100 -0.241 0.000 0.976 261 R CB -0.332 29.721 30.300 -0.412 0.000 0.870 261 R HN 0.252 nan 8.270 nan 0.000 0.445 262 W N -1.225 120.154 121.300 0.132 0.000 2.777 262 W HA 0.319 4.967 4.660 -0.021 0.000 0.260 262 W C 2.187 178.775 176.519 0.114 0.000 1.194 262 W CA 0.174 57.604 57.345 0.142 0.000 1.447 262 W CB -0.012 29.548 29.460 0.166 0.000 1.009 262 W HN 0.079 nan 8.180 nan 0.000 0.613 263 A N 1.676 124.687 122.820 0.319 0.000 1.917 263 A HA -0.190 4.117 4.320 -0.021 0.000 0.219 263 A C -0.301 177.344 177.584 0.103 0.000 1.182 263 A CA 1.970 54.117 52.037 0.183 0.000 0.633 263 A CB -2.014 17.076 19.000 0.150 0.000 0.819 263 A HN 0.106 nan 8.150 nan 0.000 0.448 264 P HA -0.075 nan 4.420 nan 0.000 0.222 264 P C 1.294 178.621 177.300 0.046 0.000 1.153 264 P CA 0.916 64.043 63.100 0.044 0.000 0.798 264 P CB -0.129 31.582 31.700 0.019 0.000 0.796 265 R N -0.702 119.851 120.500 0.087 0.000 2.073 265 R HA -0.043 4.285 4.340 -0.021 0.000 0.229 265 R C 2.283 178.612 176.300 0.048 0.000 1.120 265 R CA 0.747 56.937 56.100 0.149 0.000 0.967 265 R CB -1.141 29.347 30.300 0.313 0.000 0.862 265 R HN 0.134 nan 8.270 nan 0.000 0.436 266 L N 1.770 122.875 121.223 -0.197 0.000 2.017 266 L HA -0.174 4.154 4.340 -0.021 0.000 0.208 266 L C 2.154 178.890 176.870 -0.224 0.000 1.073 266 L CA 1.883 56.310 54.840 -0.689 0.000 0.745 266 L CB -0.450 41.218 42.059 -0.652 0.000 0.894 266 L HN -0.021 nan 8.230 nan 0.000 0.432 267 K N -0.785 119.600 120.400 -0.025 0.000 2.026 267 K HA -0.161 4.147 4.320 -0.021 0.000 0.208 267 K C 2.009 178.663 176.600 0.089 0.000 1.048 267 K CA 1.423 57.760 56.287 0.083 0.000 0.929 267 K CB -0.285 32.245 32.500 0.050 0.000 0.713 267 K HN 0.469 nan 8.250 nan 0.000 0.439 268 A N 0.491 123.345 122.820 0.056 0.000 1.933 268 A HA -0.167 4.141 4.320 -0.021 0.000 0.218 268 A C 2.372 180.018 177.584 0.104 0.000 1.175 268 A CA 1.623 53.702 52.037 0.070 0.000 0.628 268 A CB -0.925 18.105 19.000 0.049 0.000 0.814 268 A HN 0.559 nan 8.150 nan 0.000 0.444 269 c N -1.409 117.243 118.600 0.087 0.000 2.440 269 c HA -0.062 4.496 4.570 -0.021 0.000 0.278 269 c C 2.561 176.721 174.090 0.117 0.000 1.295 269 c CA 0.847 57.264 56.329 0.147 0.000 1.738 269 c CB -1.512 41.117 42.510 0.197 0.000 1.987 269 c HN 0.642 nan 8.230 nan 0.000 0.492 270 H N 0.723 119.829 119.070 0.059 0.000 2.353 270 H HA -0.094 4.450 4.556 -0.020 0.000 0.300 270 H C 2.440 177.787 175.328 0.032 0.000 1.090 270 H CA 1.910 57.974 56.048 0.027 0.000 1.327 270 H CB -0.574 29.182 29.762 -0.009 0.000 1.383 270 H HN 0.504 nan 8.280 nan 0.000 0.508 271 A N 1.088 124.018 122.820 0.182 0.000 1.902 271 A HA -0.196 4.111 4.320 -0.021 0.000 0.217 271 A C 2.319 179.978 177.584 0.126 0.000 1.181 271 A CA 1.482 53.592 52.037 0.121 0.000 0.623 271 A CB -1.005 18.055 19.000 0.099 0.000 0.818 271 A HN 0.368 nan 8.150 nan 0.000 0.443 272 F N 1.011 120.964 119.950 0.005 0.000 2.075 272 F HA -0.182 4.333 4.527 -0.020 0.000 0.297 272 F C 1.957 177.753 175.800 -0.006 0.000 1.113 272 F CA 1.533 59.515 58.000 -0.030 0.000 1.218 272 F CB -0.340 38.603 39.000 -0.094 0.000 0.984 272 F HN 0.148 nan 8.300 nan 0.000 0.472 273 I N 0.906 121.254 120.570 -0.370 0.000 2.226 273 I HA -0.276 3.882 4.170 -0.021 0.000 0.245 273 I C 2.075 178.054 176.117 -0.229 0.000 1.100 273 I CA 1.603 62.641 61.300 -0.437 0.000 1.374 273 I CB -1.458 36.450 38.000 -0.154 0.000 1.057 273 I HN 0.185 nan 8.210 nan 0.000 0.413 274 D N 1.097 121.449 120.400 -0.080 0.000 2.117 274 D HA -0.120 4.508 4.640 -0.021 0.000 0.197 274 D C 2.276 178.541 176.300 -0.058 0.000 0.987 274 D CA 1.571 55.548 54.000 -0.038 0.000 0.829 274 D CB -0.122 40.682 40.800 0.007 0.000 0.961 274 D HN 0.304 nan 8.370 nan 0.000 0.460 275 A N 0.693 123.476 122.820 -0.062 0.000 1.902 275 A HA -0.146 4.161 4.320 -0.021 0.000 0.217 275 A C 2.158 179.698 177.584 -0.074 0.000 1.181 275 A CA 1.037 53.050 52.037 -0.039 0.000 0.623 275 A CB -0.709 18.298 19.000 0.012 0.000 0.818 275 A HN 0.242 nan 8.150 nan 0.000 0.443 276 L N 0.459 121.570 121.223 -0.188 0.000 2.017 276 L HA -0.169 4.159 4.340 -0.021 0.000 0.208 276 L C 1.880 178.694 176.870 -0.093 0.000 1.073 276 L CA 2.263 56.995 54.840 -0.181 0.000 0.745 276 L CB -0.749 41.066 42.059 -0.407 0.000 0.894 276 L HN 0.338 nan 8.230 nan 0.000 0.432 277 N N 0.111 118.757 118.700 -0.091 0.000 2.166 277 N HA -0.115 4.612 4.740 -0.021 0.000 0.186 277 N C 1.801 177.298 175.510 -0.021 0.000 1.019 277 N CA 1.487 54.514 53.050 -0.039 0.000 0.856 277 N CB -0.433 38.038 38.487 -0.027 0.000 0.993 277 N HN 0.522 nan 8.380 nan 0.000 0.426 278 A N 0.658 123.464 122.820 -0.023 0.000 2.015 278 A HA 0.105 4.412 4.320 -0.021 0.000 0.219 278 A C 2.053 179.635 177.584 -0.003 0.000 1.163 278 A CA 1.534 53.565 52.037 -0.009 0.000 0.646 278 A CB -0.388 18.608 19.000 -0.007 0.000 0.806 278 A HN 0.295 nan 8.150 nan 0.000 0.448 279 A N -1.928 120.889 122.820 -0.005 0.000 2.251 279 A HA 0.435 4.742 4.320 -0.021 0.000 0.209 279 A C 1.643 179.232 177.584 0.008 0.000 1.187 279 A CA 1.103 53.143 52.037 0.006 0.000 0.823 279 A CB -0.777 18.231 19.000 0.013 0.000 0.846 279 A HN 1.792 nan 8.150 nan 0.000 0.486 280 G N -2.099 106.703 108.800 0.004 0.000 2.159 280 G HA2 -0.036 3.911 3.960 -0.021 0.000 0.227 280 G HA3 -0.036 3.911 3.960 -0.021 0.000 0.227 280 G C 0.748 175.654 174.900 0.011 0.000 0.986 280 G CA 0.240 45.344 45.100 0.008 0.000 0.651 280 G HN 1.270 nan 8.290 nan 0.000 0.523 281 G N -0.558 108.247 108.800 0.009 0.000 2.510 281 G HA2 0.600 4.548 3.960 -0.021 0.000 0.280 281 G HA3 0.600 4.548 3.960 -0.021 0.000 0.280 281 G C -0.206 174.706 174.900 0.020 0.000 1.386 281 G CA -0.420 44.691 45.100 0.018 0.000 1.047 281 G HN 0.416 nan 8.290 nan 0.000 0.527 282 K N -0.243 120.183 120.400 0.043 0.000 2.656 282 K HA 0.503 4.810 4.320 -0.021 0.000 0.241 282 K C -0.510 176.164 176.600 0.123 0.000 0.967 282 K CA -0.428 55.903 56.287 0.074 0.000 0.946 282 K CB 1.780 34.325 32.500 0.075 0.000 1.164 282 K HN 0.652 nan 8.250 nan 0.000 0.459 283 G N 1.522 110.366 108.800 0.073 0.000 2.571 283 G HA2 0.467 4.414 3.960 -0.021 0.000 0.304 283 G HA3 0.467 4.414 3.960 -0.021 0.000 0.304 283 G C -1.623 173.317 174.900 0.067 0.000 1.314 283 G CA -0.364 44.767 45.100 0.052 0.000 0.975 283 G HN 0.404 nan 8.290 nan 0.000 0.485 284 Q N 1.002 120.829 119.800 0.044 0.000 2.331 284 Q HA 0.553 4.881 4.340 -0.021 0.000 0.272 284 Q C -1.799 174.176 176.000 -0.042 0.000 1.062 284 Q CA -0.803 55.011 55.803 0.019 0.000 0.806 284 Q CB 2.588 31.355 28.738 0.047 0.000 1.312 284 Q HN 0.513 nan 8.270 nan 0.000 0.431 285 L N 5.190 126.411 121.223 -0.003 0.000 2.277 285 L HA 0.481 4.809 4.340 -0.021 0.000 0.284 285 L C -0.695 176.185 176.870 0.016 0.000 1.028 285 L CA -0.343 54.486 54.840 -0.019 0.000 0.835 285 L CB 1.034 42.999 42.059 -0.157 0.000 1.215 285 L HN 0.780 nan 8.230 nan 0.000 0.425 286 M N 4.907 124.510 119.600 0.006 0.000 2.094 286 M HA 0.220 4.688 4.480 -0.021 0.000 0.348 286 M C -0.482 175.861 176.300 0.073 0.000 1.267 286 M CA 0.026 55.339 55.300 0.021 0.000 1.125 286 M CB 0.923 33.504 32.600 -0.033 0.000 1.527 286 M HN 0.589 nan 8.290 nan 0.000 0.447 287 S N 5.027 120.775 115.700 0.079 0.000 2.410 287 S HA 0.323 4.780 4.470 -0.021 0.000 0.304 287 S C 1.020 175.647 174.600 0.044 0.000 1.095 287 S CA -0.737 57.519 58.200 0.094 0.000 1.089 287 S CB 0.450 63.708 63.200 0.096 0.000 0.968 287 S HN 0.936 nan 8.310 nan 0.000 0.480 288 L N 5.746 126.989 121.223 0.033 0.000 2.042 288 L HA -0.038 4.289 4.340 -0.021 0.000 0.210 288 L C -0.790 176.020 176.870 -0.100 0.000 1.076 288 L CA 1.319 56.145 54.840 -0.024 0.000 0.749 288 L CB -1.476 40.575 42.059 -0.013 0.000 0.893 288 L HN 0.479 nan 8.230 nan 0.000 0.432 289 P HA -0.178 nan 4.420 nan 0.000 0.218 289 P C 1.340 178.571 177.300 -0.116 0.000 1.148 289 P CA 1.681 64.673 63.100 -0.181 0.000 0.822 289 P CB -0.020 31.671 31.700 -0.015 0.000 0.784 290 A N -0.958 121.842 122.820 -0.034 0.000 2.121 290 A HA -0.072 4.236 4.320 -0.021 0.000 0.218 290 A C 1.844 179.418 177.584 -0.017 0.000 1.154 290 A CA 1.045 53.081 52.037 -0.002 0.000 0.679 290 A CB -1.318 17.697 19.000 0.026 0.000 0.795 290 A HN 0.175 nan 8.150 nan 0.000 0.458 291 L N -1.265 119.929 121.223 -0.049 0.000 2.611 291 L HA 0.246 4.573 4.340 -0.021 0.000 0.229 291 L C 1.462 178.286 176.870 -0.076 0.000 1.137 291 L CA 0.438 55.254 54.840 -0.041 0.000 0.901 291 L CB -0.133 41.910 42.059 -0.027 0.000 1.098 291 L HN 0.523 nan 8.230 nan 0.000 0.456 292 G N 0.618 109.325 108.800 -0.154 0.000 2.137 292 G HA2 -0.231 3.717 3.960 -0.021 0.000 0.237 292 G HA3 -0.231 3.717 3.960 -0.021 0.000 0.237 292 G C -0.030 174.648 174.900 -0.370 0.000 1.002 292 G CA 0.007 44.995 45.100 -0.186 0.000 0.702 292 G HN 0.130 nan 8.290 nan 0.000 0.515 293 V N 1.211 120.839 119.914 -0.477 0.000 2.334 293 V HA 0.614 4.722 4.120 -0.021 0.000 0.281 293 V C 0.111 175.944 176.094 -0.436 0.000 1.016 293 V CA -0.778 61.339 62.300 -0.305 0.000 0.832 293 V CB 1.162 32.911 31.823 -0.124 0.000 0.999 293 V HN 0.437 nan 8.190 nan 0.000 0.439 294 H N 2.003 121.077 119.070 0.007 0.000 2.621 294 H HA 0.708 5.252 4.556 -0.021 0.000 0.360 294 H C 1.011 176.347 175.328 0.014 0.000 1.163 294 H CA 0.251 56.294 56.048 -0.009 0.000 1.194 294 H CB 1.917 31.666 29.762 -0.020 0.000 1.649 294 H HN 0.809 nan 8.280 nan 0.000 0.532 295 G N 1.247 110.130 108.800 0.138 0.000 2.176 295 G HA2 -0.322 3.626 3.960 -0.021 0.000 0.253 295 G HA3 -0.322 3.626 3.960 -0.021 0.000 0.253 295 G C -0.168 174.835 174.900 0.171 0.000 0.979 295 G CA -0.124 45.082 45.100 0.176 0.000 0.641 295 G HN 0.669 nan 8.290 nan 0.000 0.530 296 N N 1.171 119.936 118.700 0.108 0.000 2.492 296 N HA 0.478 5.205 4.740 -0.021 0.000 0.262 296 N C 0.821 176.398 175.510 0.112 0.000 1.202 296 N CA 0.690 53.793 53.050 0.088 0.000 0.926 296 N CB 0.851 39.364 38.487 0.042 0.000 1.078 296 N HN 0.601 nan 8.380 nan 0.000 0.454 297 S N 0.679 116.454 115.700 0.125 0.000 2.694 297 S HA 0.115 4.573 4.470 -0.021 0.000 0.278 297 S C 1.054 175.652 174.600 -0.005 0.000 1.152 297 S CA -0.307 57.974 58.200 0.134 0.000 1.010 297 S CB 0.787 64.183 63.200 0.326 0.000 1.104 297 S HN 0.756 nan 8.310 nan 0.000 0.547 298 H N 0.242 119.192 119.070 -0.200 0.000 2.456 298 H HA 0.158 4.702 4.556 -0.021 0.000 0.296 298 H C 0.802 176.001 175.328 -0.214 0.000 1.079 298 H CA 1.570 57.442 56.048 -0.293 0.000 1.322 298 H CB -0.130 29.450 29.762 -0.303 0.000 1.388 298 H HN 0.356 nan 8.280 nan 0.000 0.538 299 M N 1.725 121.146 119.600 -0.299 0.000 3.533 299 M HA 0.073 4.540 4.480 -0.021 0.000 0.217 299 M C 1.298 177.418 176.300 -0.299 0.000 1.269 299 M CA 0.123 55.183 55.300 -0.401 0.000 1.435 299 M CB -1.018 31.391 32.600 -0.318 0.000 1.105 299 M HN 0.567 nan 8.290 nan 0.000 0.555 300 M N -0.371 119.020 119.600 -0.347 0.000 2.374 300 M HA -0.115 4.353 4.480 -0.021 0.000 0.264 300 M C 1.735 177.806 176.300 -0.383 0.000 1.067 300 M CA 1.369 56.533 55.300 -0.227 0.000 1.103 300 M CB -0.550 31.985 32.600 -0.108 0.000 1.402 300 M HN 0.325 nan 8.290 nan 0.000 0.444 301 M N 0.368 119.452 119.600 -0.861 0.000 2.549 301 M HA -0.033 4.434 4.480 -0.021 0.000 0.260 301 M C 0.873 176.650 176.300 -0.872 0.000 1.076 301 M CA 1.535 55.924 55.300 -1.519 0.000 1.090 301 M CB -1.279 30.073 32.600 -2.080 0.000 1.418 301 M HN 0.542 nan 8.290 nan 0.000 0.486 302 Q N 0.438 119.921 119.800 -0.529 0.000 2.281 302 Q HA 0.155 4.482 4.340 -0.021 0.000 0.215 302 Q C -0.380 175.411 176.000 -0.348 0.000 0.867 302 Q CA -0.363 55.218 55.803 -0.370 0.000 0.940 302 Q CB 0.722 29.320 28.738 -0.234 0.000 1.111 302 Q HN 0.450 nan 8.270 nan 0.000 0.513 303 D N 0.614 120.864 120.400 -0.249 0.000 2.363 303 D HA 0.026 4.654 4.640 -0.021 0.000 0.240 303 D C 0.994 177.167 176.300 -0.210 0.000 1.236 303 D CA 0.180 54.052 54.000 -0.213 0.000 0.927 303 D CB 0.734 41.491 40.800 -0.073 0.000 1.150 303 D HN -0.017 nan 8.370 nan 0.000 0.458 304 R N 0.429 120.812 120.500 -0.194 0.000 2.152 304 R HA -0.108 4.220 4.340 -0.021 0.000 0.232 304 R C 0.872 177.116 176.300 -0.093 0.000 1.117 304 R CA 0.867 56.874 56.100 -0.155 0.000 0.981 304 R CB -0.153 30.064 30.300 -0.137 0.000 0.870 304 R HN 0.407 nan 8.270 nan 0.000 0.451 305 N N 1.070 119.736 118.700 -0.057 0.000 2.376 305 N HA -0.067 4.661 4.740 -0.021 0.000 0.249 305 N C 0.392 175.908 175.510 0.011 0.000 1.140 305 N CA -0.003 53.033 53.050 -0.023 0.000 0.870 305 N CB -0.271 38.216 38.487 -0.001 0.000 1.124 305 N HN 0.180 nan 8.380 nan 0.000 0.505 306 N N 1.251 119.955 118.700 0.006 0.000 2.223 306 N HA -0.162 4.566 4.740 -0.021 0.000 0.185 306 N C 1.235 176.876 175.510 0.218 0.000 1.016 306 N CA 0.801 53.943 53.050 0.153 0.000 0.863 306 N CB -0.507 38.006 38.487 0.044 0.000 0.983 306 N HN 0.368 nan 8.380 nan 0.000 0.429 307 L N -0.118 121.079 121.223 -0.043 0.000 2.240 307 L HA 0.014 4.342 4.340 -0.021 0.000 0.211 307 L C 2.837 179.633 176.870 -0.123 0.000 1.106 307 L CA 0.705 55.370 54.840 -0.292 0.000 0.793 307 L CB -0.546 41.186 42.059 -0.545 0.000 0.927 307 L HN 0.259 nan 8.230 nan 0.000 0.446 308 Q N 0.554 120.335 119.800 -0.032 0.000 2.050 308 Q HA -0.174 4.153 4.340 -0.021 0.000 0.202 308 Q C 2.252 178.269 176.000 0.029 0.000 0.980 308 Q CA 1.890 57.699 55.803 0.009 0.000 0.840 308 Q CB 0.095 28.840 28.738 0.012 0.000 0.898 308 Q HN 0.344 nan 8.270 nan 0.000 0.424 309 V N 1.069 121.026 119.914 0.072 0.000 2.343 309 V HA -0.255 3.852 4.120 -0.021 0.000 0.247 309 V C 2.426 178.511 176.094 -0.014 0.000 1.051 309 V CA 1.724 64.086 62.300 0.104 0.000 1.036 309 V CB -1.163 30.816 31.823 0.260 0.000 0.654 309 V HN 0.519 nan 8.190 nan 0.000 0.451 310 A N -0.002 122.746 122.820 -0.119 0.000 1.908 310 A HA -0.280 4.028 4.320 -0.021 0.000 0.218 310 A C 1.990 179.525 177.584 -0.083 0.000 1.181 310 A CA 2.160 53.968 52.037 -0.383 0.000 0.627 310 A CB -0.682 18.084 19.000 -0.390 0.000 0.818 310 A HN 0.529 nan 8.150 nan 0.000 0.445 311 D N -0.067 120.363 120.400 0.050 0.000 2.144 311 D HA -0.111 4.517 4.640 -0.021 0.000 0.199 311 D C 1.914 178.229 176.300 0.025 0.000 0.984 311 D CA 0.961 55.010 54.000 0.083 0.000 0.834 311 D CB -0.324 40.540 40.800 0.108 0.000 0.955 311 D HN 0.467 nan 8.370 nan 0.000 0.465 312 L N 0.252 121.481 121.223 0.011 0.000 2.046 312 L HA -0.146 4.181 4.340 -0.021 0.000 0.208 312 L C 2.485 179.368 176.870 0.022 0.000 1.077 312 L CA 0.801 55.654 54.840 0.023 0.000 0.747 312 L CB -0.269 41.801 42.059 0.018 0.000 0.896 312 L HN 0.038 nan 8.230 nan 0.000 0.432 313 I N -0.516 120.022 120.570 -0.054 0.000 2.202 313 I HA -0.299 3.859 4.170 -0.021 0.000 0.242 313 I C 2.374 178.456 176.117 -0.057 0.000 1.091 313 I CA 1.279 62.533 61.300 -0.077 0.000 1.368 313 I CB -0.202 37.665 38.000 -0.221 0.000 1.058 313 I HN 0.206 nan 8.210 nan 0.000 0.410 314 L N 0.290 121.415 121.223 -0.163 0.000 2.093 314 L HA -0.238 4.090 4.340 -0.021 0.000 0.208 314 L C 2.201 179.051 176.870 -0.033 0.000 1.085 314 L CA 1.574 56.294 54.840 -0.201 0.000 0.755 314 L CB -0.694 41.232 42.059 -0.221 0.000 0.904 314 L HN 0.309 nan 8.230 nan 0.000 0.435 315 D N -0.544 119.869 120.400 0.021 0.000 2.117 315 D HA -0.287 4.341 4.640 -0.021 0.000 0.197 315 D C 2.039 178.379 176.300 0.067 0.000 0.987 315 D CA 1.300 55.326 54.000 0.044 0.000 0.829 315 D CB -0.155 40.679 40.800 0.056 0.000 0.961 315 D HN 0.326 nan 8.370 nan 0.000 0.460 316 W N 0.735 121.999 121.300 -0.060 0.000 2.358 316 W HA -0.065 4.582 4.660 -0.021 0.000 0.303 316 W C 1.961 178.444 176.519 -0.060 0.000 1.208 316 W CA 1.332 58.647 57.345 -0.050 0.000 1.274 316 W CB -0.243 29.188 29.460 -0.047 0.000 1.138 316 W HN 0.002 nan 8.180 nan 0.000 0.515 317 I N 0.675 121.313 120.570 0.113 0.000 2.226 317 I HA -0.239 3.919 4.170 -0.021 0.000 0.245 317 I C 2.636 178.656 176.117 -0.160 0.000 1.100 317 I CA 1.616 62.864 61.300 -0.087 0.000 1.374 317 I CB -1.270 36.683 38.000 -0.079 0.000 1.057 317 I HN 0.202 nan 8.210 nan 0.000 0.413 318 G N 0.576 109.339 108.800 -0.062 0.000 2.422 318 G HA2 -0.215 3.733 3.960 -0.021 0.000 0.218 318 G HA3 -0.215 3.733 3.960 -0.021 0.000 0.218 318 G C 1.801 176.626 174.900 -0.124 0.000 1.146 318 G CA 0.367 45.445 45.100 -0.037 0.000 0.769 318 G HN 0.324 nan 8.290 nan 0.000 0.547 319 R N -0.071 120.303 120.500 -0.209 0.000 2.236 319 R HA 0.093 4.420 4.340 -0.021 0.000 0.208 319 R C 0.985 177.079 176.300 -0.343 0.000 1.036 319 R CA 0.588 56.544 56.100 -0.240 0.000 1.001 319 R CB 0.071 30.233 30.300 -0.229 0.000 0.896 319 R HN 0.253 nan 8.270 nan 0.000 0.464 320 N N -0.158 118.231 118.700 -0.519 0.000 2.235 320 N HA 0.022 4.750 4.740 -0.021 0.000 0.231 320 N C 0.179 175.463 175.510 -0.377 0.000 1.177 320 N CA 0.409 53.115 53.050 -0.574 0.000 0.874 320 N CB 1.530 39.309 38.487 -1.179 0.000 1.097 320 N HN 0.208 nan 8.380 nan 0.000 0.518 321 T N -3.832 110.583 114.554 -0.232 0.000 3.087 321 T HA 0.376 4.714 4.350 -0.021 0.000 0.283 321 T C 0.938 175.645 174.700 0.011 0.000 0.956 321 T CA -0.239 61.797 62.100 -0.107 0.000 0.894 321 T CB 0.590 69.467 68.868 0.015 0.000 1.160 321 T HN 0.079 nan 8.240 nan 0.000 0.532 322 A N 0.000 122.788 122.820 -0.053 0.000 2.254 322 A HA 0.000 4.308 4.320 -0.021 0.000 0.244 322 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 322 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486