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 3ofm_1_A DATA FIRST_RESID 8 DATA SEQUENCE SRARVYAEVN SLRSREYWDY EAHVPSWGNQ DDYQLVRKLG RGKYSEVFEA DATA SEQUENCE INITNNERVV VKILKPVKKK KIKREVKILE NLRGGTNIIK LIDTVKDPVS DATA SEQUENCE KTPALVFEYI NNTDFKQLYQ ILTDFDIRFY MYELLKALDY CHSKGIMHRD DATA SEQUENCE VKPHNVMIDH QQKKLRLIDW GLAEFYHPAQ EYNVRVASRY FKGPELLVDY DATA SEQUENCE QMYDYSLDMW SLGCMLASMI FRREPFFHGQ DNYDQLVRIA KVLGTEELYG DATA SEQUENCE YLKKYHIDLD PHFNDILGQH SRKRWENFIH SENRHLVSPE ALDLLDKLLR DATA SEQUENCE YDHQQRLTAK EAMEHPYFYP VVKEQ 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.793 174.600 0.321 0.000 1.055 8 S CA 0.000 58.455 58.200 0.425 0.000 1.107 8 S CB 0.000 63.562 63.200 0.604 0.000 0.593 9 R N 2.123 122.802 120.500 0.299 0.000 2.621 9 R HA 0.693 4.854 4.340 -0.297 0.000 0.292 9 R C -0.015 176.426 176.300 0.235 0.000 0.969 9 R CA -0.588 55.675 56.100 0.272 0.000 0.887 9 R CB 1.552 31.979 30.300 0.211 0.000 1.180 9 R HN 0.822 nan 8.270 nan 0.000 0.450 10 A N 2.652 125.590 122.820 0.197 0.000 2.511 10 A HA 0.083 4.225 4.320 -0.297 0.000 0.242 10 A C 1.048 178.700 177.584 0.114 0.000 1.069 10 A CA 0.025 52.100 52.037 0.063 0.000 0.763 10 A CB 0.283 19.158 19.000 -0.209 0.000 1.001 10 A HN 0.744 nan 8.150 nan 0.000 0.498 11 R N 1.008 121.558 120.500 0.082 0.000 2.120 11 R HA -0.032 4.130 4.340 -0.297 0.000 0.234 11 R C 0.624 176.927 176.300 0.006 0.000 1.123 11 R CA 1.572 57.701 56.100 0.048 0.000 0.975 11 R CB -0.724 29.591 30.300 0.025 0.000 0.866 11 R HN 0.740 nan 8.270 nan 0.000 0.446 12 V N -4.741 115.165 119.914 -0.014 0.000 2.823 12 V HA 0.320 4.262 4.120 -0.297 0.000 0.312 12 V C -0.670 175.408 176.094 -0.025 0.000 1.072 12 V CA -1.437 60.747 62.300 -0.192 0.000 0.937 12 V CB 1.404 32.961 31.823 -0.443 0.000 1.013 12 V HN 0.399 nan 8.190 nan 0.000 0.430 13 Y N 0.786 121.115 120.300 0.048 0.000 3.978 13 Y HA -0.295 4.073 4.550 -0.304 0.000 0.219 13 Y C 1.690 177.766 175.900 0.293 0.000 1.153 13 Y CA 0.836 58.977 58.100 0.068 0.000 1.718 13 Y CB -2.101 36.250 38.460 -0.182 0.000 1.541 13 Y HN 1.038 nan 8.280 nan 0.000 0.640 14 A N -0.086 122.967 122.820 0.388 0.000 1.898 14 A HA -0.102 4.039 4.320 -0.297 0.000 0.216 14 A C 1.892 179.697 177.584 0.368 0.000 1.181 14 A CA 1.637 53.954 52.037 0.466 0.000 0.620 14 A CB -0.087 19.107 19.000 0.322 0.000 0.819 14 A HN 0.361 nan 8.150 nan 0.000 0.442 15 E N 0.024 120.365 120.200 0.236 0.000 2.451 15 E HA 0.168 4.339 4.350 -0.297 0.000 0.194 15 E C 1.543 178.225 176.600 0.138 0.000 1.027 15 E CA -0.085 56.405 56.400 0.149 0.000 0.914 15 E CB 0.106 29.869 29.700 0.106 0.000 1.054 15 E HN 0.319 nan 8.360 nan 0.000 0.461 16 V N 2.008 122.037 119.914 0.192 0.000 2.250 16 V HA -0.342 3.599 4.120 -0.297 0.000 0.250 16 V C 1.915 178.062 176.094 0.089 0.000 1.060 16 V CA 1.979 64.361 62.300 0.137 0.000 1.030 16 V CB -0.308 31.615 31.823 0.166 0.000 0.643 16 V HN 0.336 nan 8.190 nan 0.000 0.445 17 N N 0.300 119.066 118.700 0.109 0.000 2.216 17 N HA -0.108 4.453 4.740 -0.297 0.000 0.183 17 N C 2.073 177.672 175.510 0.148 0.000 1.017 17 N CA 1.685 54.818 53.050 0.138 0.000 0.861 17 N CB -0.447 38.019 38.487 -0.036 0.000 0.986 17 N HN 0.666 nan 8.380 nan 0.000 0.428 18 S N 0.598 116.332 115.700 0.057 0.000 2.442 18 S HA 0.007 4.299 4.470 -0.297 0.000 0.236 18 S C 1.858 176.540 174.600 0.136 0.000 1.007 18 S CA 0.535 58.794 58.200 0.097 0.000 0.965 18 S CB -0.429 62.793 63.200 0.037 0.000 0.773 18 S HN 0.244 nan 8.310 nan 0.000 0.504 19 L N 0.077 121.361 121.223 0.102 0.000 2.558 19 L HA 0.253 4.415 4.340 -0.297 0.000 0.225 19 L C 1.440 178.346 176.870 0.060 0.000 1.128 19 L CA 0.107 54.991 54.840 0.072 0.000 0.868 19 L CB -0.096 41.991 42.059 0.047 0.000 1.006 19 L HN 0.180 nan 8.230 nan 0.000 0.454 20 R N -0.638 119.914 120.500 0.086 0.000 2.608 20 R HA 0.365 4.527 4.340 -0.297 0.000 0.255 20 R C 0.240 176.616 176.300 0.127 0.000 1.086 20 R CA -0.648 55.474 56.100 0.037 0.000 1.125 20 R CB 1.071 31.288 30.300 -0.139 0.000 1.193 20 R HN -0.072 nan 8.270 nan 0.000 0.553 21 S N 1.099 116.834 115.700 0.058 0.000 2.558 21 S HA -0.029 4.262 4.470 -0.297 0.000 0.288 21 S C 1.274 175.818 174.600 -0.095 0.000 1.318 21 S CA -0.140 58.068 58.200 0.012 0.000 1.056 21 S CB 0.849 64.043 63.200 -0.010 0.000 0.853 21 S HN 0.563 nan 8.310 nan 0.000 0.505 22 R N 2.009 122.366 120.500 -0.238 0.000 2.103 22 R HA -0.208 3.954 4.340 -0.297 0.000 0.242 22 R C 2.109 177.844 176.300 -0.942 0.000 1.142 22 R CA 2.018 57.629 56.100 -0.814 0.000 0.960 22 R CB -0.308 29.664 30.300 -0.545 0.000 0.858 22 R HN 0.866 nan 8.270 nan 0.000 0.439 23 E N -0.743 119.190 120.200 -0.445 0.000 2.169 23 E HA -0.303 3.868 4.350 -0.297 0.000 0.202 23 E C 1.659 178.102 176.600 -0.262 0.000 1.016 23 E CA 1.826 58.049 56.400 -0.294 0.000 0.817 23 E CB -0.287 29.333 29.700 -0.133 0.000 0.736 23 E HN 0.510 nan 8.360 nan 0.000 0.462 24 Y N 0.256 120.366 120.300 -0.317 0.000 2.145 24 Y HA -0.223 4.147 4.550 -0.300 0.000 0.286 24 Y C 1.887 177.675 175.900 -0.186 0.000 1.145 24 Y CA 2.272 60.285 58.100 -0.145 0.000 1.148 24 Y CB -0.266 38.202 38.460 0.013 0.000 0.981 24 Y HN 0.306 nan 8.280 nan 0.000 0.507 25 W N -1.280 119.874 121.300 -0.242 0.000 2.993 25 W HA 0.232 4.713 4.660 -0.299 0.000 0.290 25 W C 0.055 176.188 176.519 -0.644 0.000 1.203 25 W CA 0.284 57.093 57.345 -0.893 0.000 1.582 25 W CB -0.561 28.631 29.460 -0.446 0.000 1.033 25 W HN 0.036 nan 8.180 nan 0.000 0.594 26 D N 2.457 122.471 120.400 -0.643 0.000 2.608 26 D HA -0.036 4.426 4.640 -0.297 0.000 0.224 26 D C 1.260 177.384 176.300 -0.293 0.000 1.123 26 D CA -0.444 53.253 54.000 -0.505 0.000 1.030 26 D CB -0.647 39.714 40.800 -0.731 0.000 1.093 26 D HN 0.285 nan 8.370 nan 0.000 0.497 27 Y N 0.274 120.513 120.300 -0.101 0.000 2.333 27 Y HA -0.038 4.338 4.550 -0.290 0.000 0.290 27 Y C 1.593 177.547 175.900 0.089 0.000 1.144 27 Y CA 0.791 58.910 58.100 0.031 0.000 1.228 27 Y CB -0.560 38.008 38.460 0.179 0.000 0.985 27 Y HN 0.159 nan 8.280 nan 0.000 0.542 28 E N 0.905 120.948 120.200 -0.262 0.000 2.204 28 E HA -0.102 4.070 4.350 -0.297 0.000 0.195 28 E C 2.059 178.647 176.600 -0.020 0.000 0.990 28 E CA 0.856 57.202 56.400 -0.089 0.000 0.821 28 E CB -0.163 29.416 29.700 -0.200 0.000 0.750 28 E HN 0.657 nan 8.360 nan 0.000 0.477 29 A N 0.649 123.436 122.820 -0.055 0.000 2.275 29 A HA -0.016 4.125 4.320 -0.297 0.000 0.212 29 A C 0.472 178.075 177.584 0.031 0.000 1.201 29 A CA -0.100 51.916 52.037 -0.035 0.000 0.843 29 A CB -0.267 18.677 19.000 -0.095 0.000 0.873 29 A HN 0.151 nan 8.150 nan 0.000 0.492 30 H N -0.087 118.971 119.070 -0.020 0.000 2.764 30 H HA 0.426 4.804 4.556 -0.296 0.000 0.341 30 H C -0.871 174.466 175.328 0.015 0.000 1.072 30 H CA 0.029 56.073 56.048 -0.006 0.000 1.444 30 H CB 0.765 30.543 29.762 0.026 0.000 1.458 30 H HN -0.068 nan 8.280 nan 0.000 0.572 31 V N 8.834 128.443 119.914 -0.508 0.000 2.284 31 V HA 0.258 4.200 4.120 -0.297 0.000 0.274 31 V C -2.027 173.681 176.094 -0.643 0.000 1.023 31 V CA -1.556 60.513 62.300 -0.385 0.000 0.808 31 V CB 0.702 32.423 31.823 -0.171 0.000 1.035 31 V HN 0.829 nan 8.190 nan 0.000 0.445 32 P HA 0.177 nan 4.420 nan 0.000 0.272 32 P C -0.180 176.740 177.300 -0.633 0.000 1.223 32 P CA -0.025 62.633 63.100 -0.737 0.000 0.784 32 P CB 0.674 31.768 31.700 -1.009 0.000 0.923 33 S N 1.968 117.366 115.700 -0.505 0.000 2.399 33 S HA 0.269 4.560 4.470 -0.297 0.000 0.301 33 S C -1.132 173.269 174.600 -0.332 0.000 1.093 33 S CA -0.646 57.377 58.200 -0.295 0.000 1.077 33 S CB -0.494 62.610 63.200 -0.160 0.000 0.980 33 S HN 0.258 nan 8.310 nan 0.000 0.494 34 W N 4.170 125.456 121.300 -0.023 0.000 2.342 34 W HA 0.516 4.997 4.660 -0.300 0.000 0.310 34 W C 1.057 177.577 176.519 0.001 0.000 1.128 34 W CA -0.793 56.544 57.345 -0.012 0.000 1.322 34 W CB 0.617 30.070 29.460 -0.013 0.000 1.251 34 W HN 0.840 nan 8.180 nan 0.000 0.439 35 G N 2.192 111.124 108.800 0.219 0.000 2.508 35 G HA2 0.037 3.819 3.960 -0.297 0.000 0.278 35 G HA3 0.037 3.819 3.960 -0.297 0.000 0.278 35 G C -0.642 174.362 174.900 0.173 0.000 1.389 35 G CA -0.654 44.542 45.100 0.160 0.000 1.050 35 G HN 0.381 nan 8.290 nan 0.000 0.522 36 N N -0.569 118.215 118.700 0.140 0.000 2.419 36 N HA 0.103 4.665 4.740 -0.297 0.000 0.277 36 N C 0.860 176.469 175.510 0.165 0.000 1.006 36 N CA -0.307 52.814 53.050 0.118 0.000 0.923 36 N CB 1.908 40.438 38.487 0.072 0.000 1.140 36 N HN 0.584 nan 8.380 nan 0.000 0.488 37 Q N 1.984 121.872 119.800 0.146 0.000 2.364 37 Q HA -0.094 4.067 4.340 -0.297 0.000 0.207 37 Q C 0.007 176.112 176.000 0.176 0.000 0.970 37 Q CA 0.996 56.913 55.803 0.190 0.000 0.888 37 Q CB 0.297 29.090 28.738 0.091 0.000 0.951 37 Q HN 0.564 nan 8.270 nan 0.000 0.469 38 D N 1.077 121.531 120.400 0.090 0.000 2.271 38 D HA -0.173 4.289 4.640 -0.297 0.000 0.207 38 D C 0.890 177.188 176.300 -0.005 0.000 0.983 38 D CA 0.989 55.011 54.000 0.037 0.000 0.878 38 D CB -0.129 40.679 40.800 0.014 0.000 0.920 38 D HN 0.359 nan 8.370 nan 0.000 0.479 39 D N -0.835 119.544 120.400 -0.035 0.000 2.350 39 D HA -0.115 4.347 4.640 -0.297 0.000 0.216 39 D C 0.047 176.042 176.300 -0.509 0.000 0.968 39 D CA 0.696 54.520 54.000 -0.293 0.000 0.894 39 D CB 0.048 40.573 40.800 -0.459 0.000 0.909 39 D HN 0.349 nan 8.370 nan 0.000 0.520 40 Y N -0.235 120.065 120.300 -0.000 0.000 2.425 40 Y HA 0.366 4.739 4.550 -0.295 0.000 0.344 40 Y C 0.088 175.979 175.900 -0.015 0.000 0.969 40 Y CA -1.291 56.809 58.100 -0.000 0.000 1.052 40 Y CB 1.667 40.133 38.460 0.010 0.000 1.215 40 Y HN -0.370 nan 8.280 nan 0.000 0.451 41 Q N 3.127 122.998 119.800 0.117 0.000 2.333 41 Q HA 0.482 4.644 4.340 -0.297 0.000 0.265 41 Q C -1.688 174.343 176.000 0.053 0.000 0.989 41 Q CA -0.382 55.452 55.803 0.052 0.000 0.842 41 Q CB 0.904 29.656 28.738 0.022 0.000 1.262 41 Q HN 0.738 nan 8.270 nan 0.000 0.451 42 L N 4.456 125.678 121.223 -0.002 0.000 2.410 42 L HA 0.191 4.352 4.340 -0.297 0.000 0.273 42 L C 0.427 177.317 176.870 0.034 0.000 1.152 42 L CA -0.360 54.468 54.840 -0.020 0.000 0.855 42 L CB 0.726 42.646 42.059 -0.232 0.000 1.129 42 L HN 0.625 nan 8.230 nan 0.000 0.463 43 V N 2.455 122.427 119.914 0.095 0.000 3.013 43 V HA 0.216 4.157 4.120 -0.297 0.000 0.238 43 V C 0.493 176.662 176.094 0.126 0.000 1.161 43 V CA 0.356 62.708 62.300 0.087 0.000 1.170 43 V CB 0.466 32.328 31.823 0.064 0.000 0.917 43 V HN 0.814 nan 8.190 nan 0.000 0.478 44 R N 0.358 120.978 120.500 0.200 0.000 2.604 44 R HA 0.315 4.477 4.340 -0.297 0.000 0.261 44 R C -1.040 175.409 176.300 0.248 0.000 1.080 44 R CA -0.625 55.592 56.100 0.194 0.000 0.917 44 R CB 1.668 32.039 30.300 0.119 0.000 1.252 44 R HN 0.106 nan 8.270 nan 0.000 0.456 45 K N 4.037 124.532 120.400 0.158 0.000 2.339 45 K HA 0.153 4.295 4.320 -0.297 0.000 0.286 45 K C 0.332 176.873 176.600 -0.098 0.000 1.050 45 K CA -0.008 56.198 56.287 -0.135 0.000 0.956 45 K CB 0.696 33.098 32.500 -0.164 0.000 0.990 45 K HN 0.556 nan 8.250 nan 0.000 0.475 46 L N 2.549 123.685 121.223 -0.145 0.000 2.316 46 L HA 0.281 4.443 4.340 -0.297 0.000 0.207 46 L C 1.105 177.925 176.870 -0.083 0.000 1.070 46 L CA 0.288 55.096 54.840 -0.053 0.000 0.820 46 L CB 0.451 42.515 42.059 0.007 0.000 0.992 46 L HN 0.867 nan 8.230 nan 0.000 0.466 47 G N -0.517 108.189 108.800 -0.157 0.000 2.488 47 G HA2 0.543 4.324 3.960 -0.297 0.000 0.301 47 G HA3 0.543 4.324 3.960 -0.297 0.000 0.301 47 G C -1.866 172.933 174.900 -0.167 0.000 1.339 47 G CA -0.580 44.443 45.100 -0.129 0.000 0.803 47 G HN -0.048 nan 8.290 nan 0.000 0.482 48 R N -0.899 119.531 120.500 -0.117 0.000 2.634 48 R HA 0.629 4.791 4.340 -0.297 0.000 0.263 48 R C -0.566 175.689 176.300 -0.076 0.000 1.060 48 R CA 0.065 56.106 56.100 -0.097 0.000 0.898 48 R CB 1.477 31.721 30.300 -0.094 0.000 1.253 48 R HN 1.450 nan 8.270 nan 0.000 0.461 49 G N 1.303 110.070 108.800 -0.054 0.000 2.975 49 G HA2 0.170 3.952 3.960 -0.297 0.000 0.291 49 G HA3 0.170 3.952 3.960 -0.297 0.000 0.291 49 G C -0.495 174.347 174.900 -0.097 0.000 1.334 49 G CA -0.452 44.609 45.100 -0.064 0.000 0.843 49 G HN 0.582 nan 8.290 nan 0.000 0.548 50 K N -1.360 118.927 120.400 -0.190 0.000 2.103 50 K HA -0.077 4.065 4.320 -0.297 0.000 0.207 50 K C 1.375 177.724 176.600 -0.418 0.000 1.048 50 K CA 1.782 57.831 56.287 -0.396 0.000 0.930 50 K CB -0.219 31.858 32.500 -0.705 0.000 0.716 50 K HN 0.484 nan 8.250 nan 0.000 0.444 51 Y N -0.382 119.921 120.300 0.005 0.000 2.442 51 Y HA 0.192 4.563 4.550 -0.299 0.000 0.250 51 Y C 0.411 176.332 175.900 0.035 0.000 1.113 51 Y CA -0.057 58.056 58.100 0.021 0.000 1.273 51 Y CB 0.913 39.387 38.460 0.023 0.000 1.138 51 Y HN 0.052 nan 8.280 nan 0.000 0.522 52 S N -1.269 114.515 115.700 0.139 0.000 2.611 52 S HA 0.555 4.846 4.470 -0.297 0.000 0.268 52 S C -1.280 173.355 174.600 0.058 0.000 1.156 52 S CA -1.148 57.124 58.200 0.119 0.000 0.817 52 S CB 2.519 65.808 63.200 0.150 0.000 1.122 52 S HN 0.094 nan 8.310 nan 0.000 0.466 53 E N 0.174 120.416 120.200 0.071 0.000 2.266 53 E HA 0.681 4.853 4.350 -0.297 0.000 0.268 53 E C -1.499 175.059 176.600 -0.070 0.000 0.879 53 E CA -1.041 55.331 56.400 -0.047 0.000 0.762 53 E CB 2.386 32.068 29.700 -0.029 0.000 1.199 53 E HN 0.475 nan 8.360 nan 0.000 0.422 54 V N 3.251 122.988 119.914 -0.294 0.000 2.540 54 V HA 0.494 4.435 4.120 -0.297 0.000 0.302 54 V C -1.099 174.778 176.094 -0.361 0.000 1.035 54 V CA -0.700 61.517 62.300 -0.138 0.000 0.873 54 V CB 0.883 32.688 31.823 -0.029 0.000 0.992 54 V HN 0.520 nan 8.190 nan 0.000 0.428 55 F N 1.442 121.450 119.950 0.096 0.000 2.540 55 F HA 0.462 4.812 4.527 -0.295 0.000 0.317 55 F C 0.323 176.191 175.800 0.114 0.000 1.104 55 F CA -0.718 57.336 58.000 0.091 0.000 0.913 55 F CB 1.745 40.789 39.000 0.074 0.000 1.170 55 F HN 0.489 nan 8.300 nan 0.000 0.450 56 E N 1.939 122.309 120.200 0.284 0.000 2.360 56 E HA 0.568 4.739 4.350 -0.297 0.000 0.269 56 E C -0.986 175.731 176.600 0.196 0.000 1.022 56 E CA -0.119 56.416 56.400 0.224 0.000 0.887 56 E CB 0.822 30.619 29.700 0.162 0.000 0.990 56 E HN 0.766 nan 8.360 nan 0.000 0.426 57 A N 4.436 127.348 122.820 0.154 0.000 2.593 57 A HA 0.632 4.774 4.320 -0.297 0.000 0.290 57 A C -1.227 176.425 177.584 0.114 0.000 1.126 57 A CA -0.768 51.352 52.037 0.137 0.000 0.695 57 A CB 1.140 20.241 19.000 0.167 0.000 1.290 57 A HN 0.618 nan 8.150 nan 0.000 0.414 58 I N 1.527 122.165 120.570 0.114 0.000 2.406 58 I HA 0.258 4.250 4.170 -0.297 0.000 0.290 58 I C -0.275 175.906 176.117 0.107 0.000 0.999 58 I CA -0.747 60.602 61.300 0.082 0.000 1.124 58 I CB 1.873 39.889 38.000 0.027 0.000 1.289 58 I HN 0.646 nan 8.210 nan 0.000 0.441 59 N N 6.600 125.355 118.700 0.093 0.000 2.405 59 N HA 0.178 4.739 4.740 -0.297 0.000 0.260 59 N C 0.754 176.189 175.510 -0.125 0.000 1.152 59 N CA 0.313 53.308 53.050 -0.092 0.000 0.948 59 N CB 0.822 39.292 38.487 -0.027 0.000 1.111 59 N HN 0.579 nan 8.380 nan 0.000 0.485 60 I N 1.874 122.333 120.570 -0.184 0.000 2.394 60 I HA -0.269 3.723 4.170 -0.297 0.000 0.251 60 I C 2.051 178.110 176.117 -0.096 0.000 1.136 60 I CA 1.240 62.473 61.300 -0.112 0.000 1.425 60 I CB -0.249 37.685 38.000 -0.110 0.000 1.079 60 I HN 0.629 nan 8.210 nan 0.000 0.425 61 T N -0.622 113.857 114.554 -0.124 0.000 2.809 61 T HA -0.091 4.081 4.350 -0.297 0.000 0.260 61 T C 1.521 176.188 174.700 -0.056 0.000 1.039 61 T CA 1.298 63.346 62.100 -0.086 0.000 1.141 61 T CB -0.445 68.365 68.868 -0.095 0.000 0.869 61 T HN 0.380 nan 8.240 nan 0.000 0.437 62 N N 0.831 119.500 118.700 -0.052 0.000 2.205 62 N HA 0.085 4.647 4.740 -0.297 0.000 0.201 62 N C 0.569 176.071 175.510 -0.014 0.000 1.128 62 N CA 0.115 53.151 53.050 -0.024 0.000 0.867 62 N CB -0.577 37.903 38.487 -0.010 0.000 0.996 62 N HN 0.339 nan 8.380 nan 0.000 0.503 63 N N 0.322 119.009 118.700 -0.022 0.000 2.800 63 N HA -0.181 4.381 4.740 -0.297 0.000 0.250 63 N C -1.264 174.247 175.510 0.001 0.000 1.078 63 N CA 0.663 53.705 53.050 -0.013 0.000 0.804 63 N CB -1.127 37.353 38.487 -0.011 0.000 1.135 63 N HN 0.641 nan 8.380 nan 0.000 0.565 64 E N 0.549 120.759 120.200 0.016 0.000 2.301 64 E HA 0.172 4.344 4.350 -0.297 0.000 0.275 64 E C 0.450 177.077 176.600 0.044 0.000 1.030 64 E CA -0.576 55.846 56.400 0.036 0.000 0.852 64 E CB 1.293 31.029 29.700 0.060 0.000 1.060 64 E HN 0.125 nan 8.360 nan 0.000 0.401 65 R N 2.141 122.646 120.500 0.009 0.000 2.389 65 R HA 0.201 4.363 4.340 -0.297 0.000 0.295 65 R C -0.288 176.062 176.300 0.083 0.000 1.075 65 R CA -0.211 55.862 56.100 -0.045 0.000 1.005 65 R CB 0.356 30.484 30.300 -0.288 0.000 0.987 65 R HN 0.380 nan 8.270 nan 0.000 0.452 66 V N 0.865 120.863 119.914 0.138 0.000 3.156 66 V HA 0.684 4.626 4.120 -0.297 0.000 0.310 66 V C -1.053 175.196 176.094 0.259 0.000 1.234 66 V CA -0.903 61.534 62.300 0.229 0.000 1.065 66 V CB 2.170 34.117 31.823 0.207 0.000 1.088 66 V HN 0.393 nan 8.190 nan 0.000 0.451 67 V N 0.661 120.740 119.914 0.274 0.000 2.540 67 V HA 0.627 4.568 4.120 -0.297 0.000 0.302 67 V C -0.493 175.746 176.094 0.241 0.000 1.035 67 V CA -0.468 62.004 62.300 0.288 0.000 0.873 67 V CB 1.664 33.677 31.823 0.316 0.000 0.992 67 V HN 0.762 nan 8.190 nan 0.000 0.428 68 V N 4.767 124.817 119.914 0.226 0.000 2.384 68 V HA 0.440 4.381 4.120 -0.297 0.000 0.287 68 V C 0.014 176.283 176.094 0.292 0.000 1.020 68 V CA -0.791 61.608 62.300 0.164 0.000 0.850 68 V CB 1.657 33.524 31.823 0.075 0.000 0.987 68 V HN 0.842 nan 8.190 nan 0.000 0.436 69 K N 6.115 126.678 120.400 0.273 0.000 2.292 69 K HA 0.532 4.673 4.320 -0.297 0.000 0.270 69 K C -0.804 175.936 176.600 0.232 0.000 1.062 69 K CA -0.500 55.963 56.287 0.294 0.000 0.916 69 K CB 0.697 33.440 32.500 0.405 0.000 1.166 69 K HN 0.643 nan 8.250 nan 0.000 0.458 70 I N 6.420 127.143 120.570 0.254 0.000 2.337 70 I HA 0.129 4.120 4.170 -0.297 0.000 0.291 70 I C 0.032 176.246 176.117 0.161 0.000 1.046 70 I CA -0.669 60.746 61.300 0.192 0.000 1.324 70 I CB 0.780 38.915 38.000 0.225 0.000 1.409 70 I HN 0.438 nan 8.210 nan 0.000 0.494 71 L N 7.449 128.746 121.223 0.124 0.000 2.319 71 L HA 0.306 4.468 4.340 -0.297 0.000 0.280 71 L C 0.431 177.358 176.870 0.094 0.000 1.099 71 L CA -0.456 54.457 54.840 0.122 0.000 0.828 71 L CB 0.351 42.479 42.059 0.114 0.000 1.150 71 L HN 0.552 nan 8.230 nan 0.000 0.442 72 K N 3.532 123.999 120.400 0.112 0.000 2.126 72 K HA 0.270 4.412 4.320 -0.297 0.000 0.257 72 K C -2.181 174.469 176.600 0.084 0.000 1.007 72 K CA -1.653 54.685 56.287 0.085 0.000 0.928 72 K CB 0.274 32.819 32.500 0.074 0.000 1.013 72 K HN 0.279 nan 8.250 nan 0.000 0.473 73 P HA -0.090 nan 4.420 nan 0.000 0.252 73 P C -0.890 176.459 177.300 0.081 0.000 1.183 73 P CA 0.192 63.322 63.100 0.050 0.000 0.973 73 P CB -0.045 31.674 31.700 0.032 0.000 0.990 74 V N 0.789 120.760 119.914 0.095 0.000 3.126 74 V HA 0.573 4.514 4.120 -0.297 0.000 0.314 74 V C -0.024 176.120 176.094 0.083 0.000 1.138 74 V CA -1.678 60.692 62.300 0.116 0.000 1.034 74 V CB 2.051 33.972 31.823 0.164 0.000 1.075 74 V HN 0.350 nan 8.190 nan 0.000 0.442 75 K N 0.566 121.018 120.400 0.085 0.000 2.436 75 K HA 0.225 4.367 4.320 -0.297 0.000 0.275 75 K C 0.383 177.036 176.600 0.088 0.000 0.999 75 K CA -0.050 56.284 56.287 0.077 0.000 0.980 75 K CB 0.697 33.246 32.500 0.081 0.000 0.919 75 K HN 0.687 nan 8.250 nan 0.000 0.484 76 K N 1.737 122.187 120.400 0.083 0.000 2.280 76 K HA -0.189 3.953 4.320 -0.297 0.000 0.202 76 K C 1.913 178.606 176.600 0.154 0.000 1.047 76 K CA 1.519 57.869 56.287 0.105 0.000 0.942 76 K CB -0.061 32.491 32.500 0.086 0.000 0.739 76 K HN 0.663 nan 8.250 nan 0.000 0.457 77 K N 1.849 122.344 120.400 0.158 0.000 2.032 77 K HA -0.230 3.912 4.320 -0.297 0.000 0.209 77 K C 2.063 178.815 176.600 0.253 0.000 1.048 77 K CA 1.657 58.085 56.287 0.235 0.000 0.927 77 K CB 0.021 32.650 32.500 0.214 0.000 0.712 77 K HN -0.043 nan 8.250 nan 0.000 0.441 78 K N 0.494 120.984 120.400 0.150 0.000 2.148 78 K HA -0.067 4.075 4.320 -0.297 0.000 0.204 78 K C 2.043 178.680 176.600 0.062 0.000 1.050 78 K CA 1.127 57.451 56.287 0.061 0.000 0.942 78 K CB -0.009 32.495 32.500 0.006 0.000 0.724 78 K HN 0.202 nan 8.250 nan 0.000 0.446 79 I N 0.985 121.629 120.570 0.123 0.000 2.252 79 I HA -0.265 3.727 4.170 -0.297 0.000 0.245 79 I C 2.106 178.354 176.117 0.219 0.000 1.102 79 I CA 1.244 62.649 61.300 0.174 0.000 1.385 79 I CB -0.125 38.000 38.000 0.208 0.000 1.064 79 I HN 0.103 nan 8.210 nan 0.000 0.414 80 K N 0.384 120.936 120.400 0.253 0.000 2.097 80 K HA -0.208 3.933 4.320 -0.297 0.000 0.206 80 K C 2.271 179.026 176.600 0.258 0.000 1.049 80 K CA 1.211 57.682 56.287 0.308 0.000 0.933 80 K CB -0.210 32.501 32.500 0.351 0.000 0.717 80 K HN 0.210 nan 8.250 nan 0.000 0.442 81 R N 1.477 122.044 120.500 0.111 0.000 2.070 81 R HA -0.203 3.958 4.340 -0.297 0.000 0.233 81 R C 2.257 178.494 176.300 -0.105 0.000 1.137 81 R CA 1.944 57.877 56.100 -0.278 0.000 0.945 81 R CB -0.087 29.795 30.300 -0.696 0.000 0.845 81 R HN 0.232 nan 8.270 nan 0.000 0.430 82 E N -0.370 119.811 120.200 -0.032 0.000 2.051 82 E HA -0.171 4.001 4.350 -0.297 0.000 0.192 82 E C 1.874 178.500 176.600 0.043 0.000 0.991 82 E CA 1.652 58.066 56.400 0.024 0.000 0.799 82 E CB 0.080 29.828 29.700 0.079 0.000 0.748 82 E HN 0.212 nan 8.360 nan 0.000 0.449 83 V N 1.061 121.021 119.914 0.075 0.000 2.343 83 V HA -0.236 3.706 4.120 -0.297 0.000 0.247 83 V C 2.426 178.506 176.094 -0.023 0.000 1.051 83 V CA 2.035 64.360 62.300 0.041 0.000 1.036 83 V CB -0.494 31.367 31.823 0.063 0.000 0.654 83 V HN 0.194 nan 8.190 nan 0.000 0.451 84 K N 0.536 120.923 120.400 -0.022 0.000 2.097 84 K HA -0.044 4.098 4.320 -0.297 0.000 0.205 84 K C 1.825 178.343 176.600 -0.137 0.000 1.050 84 K CA 1.501 57.669 56.287 -0.197 0.000 0.938 84 K CB -0.501 31.935 32.500 -0.106 0.000 0.718 84 K HN 0.429 nan 8.250 nan 0.000 0.442 85 I N 0.361 120.865 120.570 -0.110 0.000 2.226 85 I HA -0.284 3.708 4.170 -0.297 0.000 0.245 85 I C 1.998 177.945 176.117 -0.284 0.000 1.100 85 I CA 1.111 62.264 61.300 -0.245 0.000 1.374 85 I CB -0.175 37.656 38.000 -0.282 0.000 1.057 85 I HN 0.123 nan 8.210 nan 0.000 0.413 86 L N 0.119 121.208 121.223 -0.222 0.000 2.093 86 L HA -0.200 3.961 4.340 -0.297 0.000 0.208 86 L C 2.480 179.242 176.870 -0.179 0.000 1.085 86 L CA 1.379 56.077 54.840 -0.236 0.000 0.755 86 L CB -0.535 41.470 42.059 -0.090 0.000 0.904 86 L HN 0.242 nan 8.230 nan 0.000 0.435 87 E N -0.022 120.087 120.200 -0.152 0.000 2.077 87 E HA -0.192 3.980 4.350 -0.297 0.000 0.193 87 E C 1.874 178.410 176.600 -0.107 0.000 0.989 87 E CA 1.057 57.382 56.400 -0.126 0.000 0.800 87 E CB -0.089 29.523 29.700 -0.148 0.000 0.746 87 E HN 0.452 nan 8.360 nan 0.000 0.452 88 N N 0.608 119.220 118.700 -0.146 0.000 2.223 88 N HA -0.112 4.450 4.740 -0.297 0.000 0.185 88 N C 1.524 177.031 175.510 -0.005 0.000 1.016 88 N CA 0.867 53.867 53.050 -0.083 0.000 0.863 88 N CB -0.013 38.332 38.487 -0.236 0.000 0.983 88 N HN 0.172 nan 8.380 nan 0.000 0.429 89 L N 0.184 121.350 121.223 -0.095 0.000 2.607 89 L HA 0.166 4.328 4.340 -0.297 0.000 0.228 89 L C 0.896 177.755 176.870 -0.018 0.000 1.123 89 L CA -0.275 54.546 54.840 -0.031 0.000 0.890 89 L CB 0.048 41.914 42.059 -0.322 0.000 1.103 89 L HN 0.022 nan 8.230 nan 0.000 0.468 90 R N 1.065 121.540 120.500 -0.040 0.000 2.538 90 R HA 0.102 4.264 4.340 -0.297 0.000 0.282 90 R C 1.150 177.424 176.300 -0.044 0.000 1.009 90 R CA 1.120 57.191 56.100 -0.048 0.000 1.063 90 R CB 0.215 30.494 30.300 -0.035 0.000 0.945 90 R HN 0.295 nan 8.270 nan 0.000 0.414 91 G N 2.476 111.223 108.800 -0.089 0.000 2.184 91 G HA2 -0.265 3.517 3.960 -0.297 0.000 0.264 91 G HA3 -0.265 3.517 3.960 -0.297 0.000 0.264 91 G C 0.359 175.078 174.900 -0.300 0.000 0.975 91 G CA 0.070 45.093 45.100 -0.128 0.000 0.642 91 G HN 0.981 nan 8.290 nan 0.000 0.536 92 G N -0.001 108.533 108.800 -0.443 0.000 2.442 92 G HA2 0.505 4.287 3.960 -0.297 0.000 0.249 92 G HA3 0.505 4.287 3.960 -0.297 0.000 0.249 92 G C 0.416 174.941 174.900 -0.625 0.000 1.263 92 G CA 0.643 45.099 45.100 -1.074 0.000 0.846 92 G HN 0.655 nan 8.290 nan 0.000 0.555 93 T N 2.906 117.067 114.554 -0.656 0.000 2.793 93 T HA 0.065 4.236 4.350 -0.297 0.000 0.289 93 T C 0.786 175.358 174.700 -0.213 0.000 0.956 93 T CA 0.248 62.154 62.100 -0.324 0.000 1.177 93 T CB 0.129 68.839 68.868 -0.263 0.000 0.897 93 T HN 0.706 nan 8.240 nan 0.000 0.533 94 N N 0.363 118.981 118.700 -0.137 0.000 2.800 94 N HA -0.143 4.418 4.740 -0.297 0.000 0.250 94 N C -0.448 175.050 175.510 -0.019 0.000 1.078 94 N CA 0.567 53.572 53.050 -0.074 0.000 0.804 94 N CB -1.084 37.349 38.487 -0.090 0.000 1.135 94 N HN 0.521 nan 8.380 nan 0.000 0.565 95 I N 1.306 121.855 120.570 -0.034 0.000 2.365 95 I HA 0.225 4.217 4.170 -0.297 0.000 0.291 95 I C 1.342 177.483 176.117 0.039 0.000 1.004 95 I CA -1.079 60.249 61.300 0.046 0.000 1.311 95 I CB 0.516 38.457 38.000 -0.098 0.000 1.401 95 I HN 0.006 nan 8.210 nan 0.000 0.491 96 I N 6.656 127.302 120.570 0.127 0.000 2.826 96 I HA -0.139 3.853 4.170 -0.297 0.000 0.295 96 I C 0.857 177.054 176.117 0.132 0.000 1.213 96 I CA 0.567 61.930 61.300 0.106 0.000 1.436 96 I CB -0.011 38.021 38.000 0.054 0.000 1.348 96 I HN 0.528 nan 8.210 nan 0.000 0.570 97 K N 7.400 127.886 120.400 0.144 0.000 2.312 97 K HA 0.214 4.356 4.320 -0.297 0.000 0.287 97 K C -0.850 175.882 176.600 0.221 0.000 1.062 97 K CA -0.758 55.602 56.287 0.123 0.000 0.934 97 K CB 0.546 33.091 32.500 0.075 0.000 1.027 97 K HN 0.599 nan 8.250 nan 0.000 0.478 98 L N 6.788 128.084 121.223 0.122 0.000 2.315 98 L HA 0.164 4.326 4.340 -0.297 0.000 0.283 98 L C 0.572 177.392 176.870 -0.083 0.000 1.089 98 L CA 0.505 55.305 54.840 -0.067 0.000 0.833 98 L CB 0.511 42.491 42.059 -0.132 0.000 1.170 98 L HN 0.791 nan 8.230 nan 0.000 0.442 99 I N 2.483 122.990 120.570 -0.106 0.000 2.585 99 I HA 0.158 4.150 4.170 -0.297 0.000 0.254 99 I C 0.129 176.212 176.117 -0.057 0.000 1.129 99 I CA 0.494 61.771 61.300 -0.038 0.000 1.455 99 I CB 0.099 38.113 38.000 0.024 0.000 1.111 99 I HN 0.620 nan 8.210 nan 0.000 0.433 100 D N -0.231 120.085 120.400 -0.140 0.000 2.623 100 D HA 0.263 4.725 4.640 -0.297 0.000 0.241 100 D C -1.158 175.035 176.300 -0.177 0.000 1.241 100 D CA -0.165 53.771 54.000 -0.105 0.000 0.788 100 D CB 2.105 42.904 40.800 -0.002 0.000 1.413 100 D HN -0.069 nan 8.370 nan 0.000 0.429 101 T N -0.756 113.720 114.554 -0.131 0.000 2.864 101 T HA 0.655 4.827 4.350 -0.297 0.000 0.299 101 T C -0.027 174.760 174.700 0.144 0.000 1.011 101 T CA -0.680 61.351 62.100 -0.114 0.000 0.975 101 T CB 0.631 69.199 68.868 -0.501 0.000 0.962 101 T HN 0.351 nan 8.240 nan 0.000 0.448 102 V N -0.025 120.087 119.914 0.331 0.000 3.102 102 V HA 0.846 4.788 4.120 -0.297 0.000 0.312 102 V C -1.013 175.263 176.094 0.303 0.000 1.135 102 V CA -1.302 61.193 62.300 0.326 0.000 1.022 102 V CB 2.161 34.086 31.823 0.171 0.000 1.056 102 V HN 0.903 nan 8.190 nan 0.000 0.436 103 K N 0.891 121.387 120.400 0.161 0.000 2.375 103 K HA 0.378 4.520 4.320 -0.297 0.000 0.249 103 K C -1.068 175.531 176.600 -0.003 0.000 0.942 103 K CA -0.762 55.512 56.287 -0.021 0.000 0.806 103 K CB 1.869 34.290 32.500 -0.132 0.000 1.227 103 K HN 0.965 nan 8.250 nan 0.000 0.430 104 D N 3.446 123.822 120.400 -0.039 0.000 2.583 104 D HA -0.043 4.419 4.640 -0.297 0.000 0.232 104 D C -1.539 174.748 176.300 -0.022 0.000 1.128 104 D CA -0.619 53.365 54.000 -0.027 0.000 0.859 104 D CB 0.999 41.774 40.800 -0.042 0.000 1.169 104 D HN 0.211 nan 8.370 nan 0.000 0.481 105 P HA 0.002 nan 4.420 nan 0.000 0.249 105 P C 0.800 178.093 177.300 -0.011 0.000 1.229 105 P CA 0.209 63.307 63.100 -0.003 0.000 0.788 105 P CB 0.690 32.394 31.700 0.006 0.000 1.072 106 V N -0.346 119.557 119.914 -0.019 0.000 3.165 106 V HA -0.007 3.935 4.120 -0.297 0.000 0.231 106 V C 2.295 178.374 176.094 -0.026 0.000 1.365 106 V CA 1.380 63.669 62.300 -0.019 0.000 1.286 106 V CB -0.058 31.756 31.823 -0.015 0.000 1.081 106 V HN 0.183 nan 8.190 nan 0.000 0.477 107 S N -1.247 114.433 115.700 -0.033 0.000 2.517 107 S HA 0.076 4.368 4.470 -0.297 0.000 0.214 107 S C 0.999 175.561 174.600 -0.062 0.000 0.991 107 S CA 0.063 58.239 58.200 -0.040 0.000 0.906 107 S CB 0.093 63.273 63.200 -0.034 0.000 0.789 107 S HN 0.365 nan 8.310 nan 0.000 0.513 108 K N 1.130 121.485 120.400 -0.076 0.000 3.209 108 K HA -0.109 4.032 4.320 -0.297 0.000 0.289 108 K C -0.614 175.878 176.600 -0.179 0.000 1.191 108 K CA 0.994 57.206 56.287 -0.126 0.000 0.851 108 K CB -2.958 29.467 32.500 -0.124 0.000 1.242 108 K HN 0.590 nan 8.250 nan 0.000 0.480 109 T N 3.408 117.884 114.554 -0.130 0.000 2.853 109 T HA 0.184 4.355 4.350 -0.297 0.000 0.298 109 T C -1.881 172.708 174.700 -0.185 0.000 0.978 109 T CA -0.700 61.322 62.100 -0.131 0.000 1.152 109 T CB 1.055 69.886 68.868 -0.061 0.000 0.914 109 T HN 0.079 nan 8.240 nan 0.000 0.539 110 P HA 0.514 nan 4.420 nan 0.000 0.278 110 P C -1.357 175.909 177.300 -0.057 0.000 1.238 110 P CA -0.630 62.248 63.100 -0.370 0.000 0.794 110 P CB 0.882 32.194 31.700 -0.646 0.000 0.955 111 A N 2.988 125.857 122.820 0.081 0.000 2.486 111 A HA 0.686 4.828 4.320 -0.297 0.000 0.300 111 A C -1.040 176.624 177.584 0.133 0.000 1.048 111 A CA -0.796 51.306 52.037 0.109 0.000 0.696 111 A CB 1.101 20.129 19.000 0.047 0.000 1.278 111 A HN 0.441 nan 8.150 nan 0.000 0.405 112 L N 1.836 123.087 121.223 0.047 0.000 2.317 112 L HA 0.618 4.780 4.340 -0.297 0.000 0.281 112 L C -0.788 175.857 176.870 -0.375 0.000 1.024 112 L CA -1.042 53.686 54.840 -0.186 0.000 0.810 112 L CB 1.755 43.685 42.059 -0.214 0.000 1.240 112 L HN 0.426 nan 8.230 nan 0.000 0.427 113 V N 3.182 122.779 119.914 -0.528 0.000 2.384 113 V HA 0.466 4.408 4.120 -0.297 0.000 0.287 113 V C -0.420 175.376 176.094 -0.498 0.000 1.020 113 V CA -0.361 61.674 62.300 -0.442 0.000 0.850 113 V CB 1.290 32.809 31.823 -0.506 0.000 0.987 113 V HN 0.390 nan 8.190 nan 0.000 0.436 114 F N 1.771 121.730 119.950 0.015 0.000 2.575 114 F HA 0.499 4.855 4.527 -0.285 0.000 0.330 114 F C 0.726 176.574 175.800 0.080 0.000 1.056 114 F CA -1.137 56.893 58.000 0.050 0.000 0.964 114 F CB 1.214 40.254 39.000 0.067 0.000 1.258 114 F HN 0.635 nan 8.300 nan 0.000 0.484 115 E N 0.628 121.003 120.200 0.292 0.000 2.413 115 E HA -0.026 4.146 4.350 -0.297 0.000 0.263 115 E C -1.375 175.369 176.600 0.240 0.000 1.015 115 E CA -0.362 56.171 56.400 0.221 0.000 0.916 115 E CB 0.588 30.383 29.700 0.158 0.000 0.947 115 E HN 0.621 nan 8.360 nan 0.000 0.440 116 Y N 3.614 123.986 120.300 0.120 0.000 2.319 116 Y HA 0.322 4.697 4.550 -0.292 0.000 0.328 116 Y C -0.691 175.258 175.900 0.081 0.000 1.133 116 Y CA -0.699 57.462 58.100 0.102 0.000 1.265 116 Y CB 0.680 39.198 38.460 0.096 0.000 1.218 116 Y HN 0.415 nan 8.280 nan 0.000 0.508 117 I N 6.057 126.202 120.570 -0.708 0.000 2.499 117 I HA 0.102 4.093 4.170 -0.297 0.000 0.288 117 I C -0.584 175.021 176.117 -0.854 0.000 1.048 117 I CA -0.906 60.072 61.300 -0.537 0.000 1.062 117 I CB 1.587 39.443 38.000 -0.240 0.000 1.238 117 I HN 0.652 nan 8.210 nan 0.000 0.426 118 N N 5.080 123.484 118.700 -0.494 0.000 2.671 118 N HA -0.024 4.537 4.740 -0.297 0.000 0.274 118 N C -0.205 175.242 175.510 -0.104 0.000 1.188 118 N CA 0.197 53.119 53.050 -0.213 0.000 1.065 118 N CB -0.417 38.113 38.487 0.072 0.000 1.415 118 N HN 0.551 nan 8.380 nan 0.000 0.511 119 N N 0.984 119.604 118.700 -0.133 0.000 2.520 119 N HA 0.131 4.692 4.740 -0.297 0.000 0.273 119 N C -0.871 174.628 175.510 -0.019 0.000 1.155 119 N CA -0.162 52.846 53.050 -0.070 0.000 0.967 119 N CB 0.622 39.062 38.487 -0.079 0.000 1.092 119 N HN 0.296 nan 8.380 nan 0.000 0.457 120 T N 0.293 114.842 114.554 -0.008 0.000 2.758 120 T HA 0.255 4.427 4.350 -0.297 0.000 0.285 120 T C -0.251 174.427 174.700 -0.037 0.000 0.981 120 T CA -0.970 61.128 62.100 -0.004 0.000 0.965 120 T CB 0.861 69.748 68.868 0.031 0.000 0.927 120 T HN 0.466 nan 8.240 nan 0.000 0.448 121 D N 1.576 121.935 120.400 -0.069 0.000 2.455 121 D HA 0.114 4.576 4.640 -0.297 0.000 0.241 121 D C 1.146 177.299 176.300 -0.246 0.000 1.138 121 D CA -0.508 53.407 54.000 -0.143 0.000 0.877 121 D CB 0.334 41.009 40.800 -0.208 0.000 1.187 121 D HN 0.580 nan 8.370 nan 0.000 0.451 122 F N 2.834 122.550 119.950 -0.389 0.000 2.202 122 F HA -0.113 4.255 4.527 -0.264 0.000 0.301 122 F C 1.746 177.195 175.800 -0.585 0.000 1.082 122 F CA 0.656 58.214 58.000 -0.736 0.000 1.313 122 F CB -0.503 37.698 39.000 -1.331 0.000 1.024 122 F HN 0.157 nan 8.300 nan 0.000 0.495 123 K N 0.915 120.678 120.400 -1.063 0.000 2.032 123 K HA -0.184 3.958 4.320 -0.297 0.000 0.209 123 K C 1.990 178.435 176.600 -0.258 0.000 1.048 123 K CA 1.749 57.669 56.287 -0.613 0.000 0.927 123 K CB -0.772 31.373 32.500 -0.591 0.000 0.712 123 K HN 0.397 nan 8.250 nan 0.000 0.441 124 Q N 0.358 120.025 119.800 -0.221 0.000 2.137 124 Q HA -0.011 4.151 4.340 -0.297 0.000 0.198 124 Q C 2.018 178.002 176.000 -0.026 0.000 0.960 124 Q CA 0.545 56.293 55.803 -0.091 0.000 0.847 124 Q CB -0.273 28.420 28.738 -0.075 0.000 0.915 124 Q HN 0.132 nan 8.270 nan 0.000 0.448 125 L N -0.961 120.247 121.223 -0.025 0.000 2.005 125 L HA -0.130 4.032 4.340 -0.297 0.000 0.207 125 L C 1.553 178.525 176.870 0.170 0.000 1.072 125 L CA 1.787 56.651 54.840 0.041 0.000 0.744 125 L CB -0.649 41.440 42.059 0.050 0.000 0.895 125 L HN 0.212 nan 8.230 nan 0.000 0.433 126 Y N 0.224 120.509 120.300 -0.025 0.000 2.483 126 Y HA -0.164 4.198 4.550 -0.313 0.000 0.291 126 Y C 2.584 178.497 175.900 0.021 0.000 1.143 126 Y CA 0.875 58.981 58.100 0.011 0.000 1.289 126 Y CB -0.931 37.572 38.460 0.071 0.000 0.983 126 Y HN 0.470 nan 8.280 nan 0.000 0.556 127 Q N -0.331 119.570 119.800 0.169 0.000 2.311 127 Q HA 0.000 4.162 4.340 -0.297 0.000 0.203 127 Q C 1.554 177.616 176.000 0.103 0.000 0.954 127 Q CA 1.259 57.132 55.803 0.116 0.000 0.885 127 Q CB -0.045 28.740 28.738 0.079 0.000 0.963 127 Q HN 0.700 nan 8.270 nan 0.000 0.471 128 I N -3.504 117.121 120.570 0.093 0.000 4.081 128 I HA 0.237 4.229 4.170 -0.297 0.000 0.333 128 I C -0.216 175.964 176.117 0.104 0.000 1.413 128 I CA -0.385 60.971 61.300 0.095 0.000 1.110 128 I CB 0.393 38.448 38.000 0.090 0.000 1.082 128 I HN -0.129 nan 8.210 nan 0.000 0.402 129 L N 2.871 124.142 121.223 0.080 0.000 2.416 129 L HA 0.285 4.447 4.340 -0.297 0.000 0.272 129 L C 1.042 177.983 176.870 0.117 0.000 1.161 129 L CA -0.127 54.762 54.840 0.081 0.000 0.845 129 L CB 1.011 43.082 42.059 0.019 0.000 1.119 129 L HN 0.405 nan 8.230 nan 0.000 0.464 130 T N -2.316 112.324 114.554 0.143 0.000 2.788 130 T HA 0.049 4.221 4.350 -0.297 0.000 0.280 130 T C 0.780 175.537 174.700 0.096 0.000 0.984 130 T CA -0.574 61.616 62.100 0.150 0.000 0.972 130 T CB 1.327 70.285 68.868 0.150 0.000 1.039 130 T HN 0.658 nan 8.240 nan 0.000 0.530 131 D N -0.287 120.166 120.400 0.088 0.000 2.104 131 D HA -0.171 4.291 4.640 -0.297 0.000 0.194 131 D C 1.548 177.849 176.300 0.002 0.000 0.994 131 D CA 1.360 55.371 54.000 0.018 0.000 0.830 131 D CB -0.471 40.345 40.800 0.027 0.000 0.959 131 D HN 0.556 nan 8.370 nan 0.000 0.452 132 F N 0.973 120.881 119.950 -0.071 0.000 2.134 132 F HA -0.147 4.206 4.527 -0.291 0.000 0.299 132 F C 1.919 177.678 175.800 -0.069 0.000 1.097 132 F CA 1.680 59.620 58.000 -0.099 0.000 1.264 132 F CB -0.195 38.740 39.000 -0.109 0.000 1.001 132 F HN -0.096 nan 8.300 nan 0.000 0.479 133 D N 0.658 121.111 120.400 0.088 0.000 2.104 133 D HA -0.212 4.250 4.640 -0.297 0.000 0.194 133 D C 2.436 178.734 176.300 -0.004 0.000 0.994 133 D CA 1.901 55.914 54.000 0.022 0.000 0.830 133 D CB -0.478 40.437 40.800 0.191 0.000 0.959 133 D HN 0.355 nan 8.370 nan 0.000 0.452 134 I N 0.715 121.288 120.570 0.005 0.000 2.127 134 I HA -0.270 3.721 4.170 -0.297 0.000 0.241 134 I C 2.561 178.679 176.117 0.002 0.000 1.075 134 I CA 1.135 62.438 61.300 0.006 0.000 1.334 134 I CB -0.184 37.791 38.000 -0.042 0.000 1.040 134 I HN -0.083 nan 8.210 nan 0.000 0.405 135 R N 0.078 120.471 120.500 -0.178 0.000 2.083 135 R HA -0.221 3.940 4.340 -0.297 0.000 0.237 135 R C 2.363 178.602 176.300 -0.101 0.000 1.137 135 R CA 1.991 57.918 56.100 -0.288 0.000 0.951 135 R CB -0.641 29.223 30.300 -0.727 0.000 0.851 135 R HN 0.279 nan 8.270 nan 0.000 0.434 136 F N 0.243 119.880 119.950 -0.522 0.000 2.102 136 F HA -0.225 4.128 4.527 -0.291 0.000 0.298 136 F C 1.678 177.337 175.800 -0.235 0.000 1.105 136 F CA 1.414 59.111 58.000 -0.506 0.000 1.239 136 F CB -0.167 38.402 39.000 -0.717 0.000 0.991 136 F HN -0.064 nan 8.300 nan 0.000 0.474 137 Y N -0.597 119.713 120.300 0.016 0.000 2.314 137 Y HA -0.145 4.226 4.550 -0.299 0.000 0.293 137 Y C 2.423 178.253 175.900 -0.118 0.000 1.129 137 Y CA 0.836 58.896 58.100 -0.066 0.000 1.201 137 Y CB -0.757 37.720 38.460 0.028 0.000 0.999 137 Y HN 0.054 nan 8.280 nan 0.000 0.541 138 M N -1.676 117.993 119.600 0.115 0.000 2.159 138 M HA -0.248 4.054 4.480 -0.297 0.000 0.263 138 M C 1.940 178.185 176.300 -0.091 0.000 1.063 138 M CA 1.492 56.850 55.300 0.097 0.000 1.110 138 M CB -1.259 31.538 32.600 0.329 0.000 1.374 138 M HN 0.352 nan 8.290 nan 0.000 0.411 139 Y N 1.744 121.816 120.300 -0.380 0.000 2.145 139 Y HA -0.202 4.173 4.550 -0.292 0.000 0.286 139 Y C 2.339 177.949 175.900 -0.484 0.000 1.145 139 Y CA 1.668 59.338 58.100 -0.717 0.000 1.148 139 Y CB -0.099 37.946 38.460 -0.691 0.000 0.981 139 Y HN 0.224 nan 8.280 nan 0.000 0.507 140 E N -0.165 119.820 120.200 -0.359 0.000 2.085 140 E HA -0.216 3.956 4.350 -0.297 0.000 0.194 140 E C 2.205 178.650 176.600 -0.258 0.000 0.994 140 E CA 1.237 57.438 56.400 -0.333 0.000 0.801 140 E CB -0.742 28.787 29.700 -0.285 0.000 0.743 140 E HN 0.435 nan 8.360 nan 0.000 0.453 141 L N 0.886 121.986 121.223 -0.205 0.000 2.046 141 L HA -0.114 4.048 4.340 -0.297 0.000 0.208 141 L C 2.280 179.013 176.870 -0.228 0.000 1.077 141 L CA 1.339 56.068 54.840 -0.186 0.000 0.747 141 L CB -0.618 41.350 42.059 -0.152 0.000 0.896 141 L HN 0.058 nan 8.230 nan 0.000 0.432 142 L N -0.699 120.350 121.223 -0.289 0.000 2.079 142 L HA -0.255 3.907 4.340 -0.297 0.000 0.210 142 L C 2.568 179.239 176.870 -0.331 0.000 1.081 142 L CA 1.434 56.084 54.840 -0.316 0.000 0.752 142 L CB -0.552 41.263 42.059 -0.407 0.000 0.896 142 L HN 0.260 nan 8.230 nan 0.000 0.433 143 K N -0.079 120.080 120.400 -0.403 0.000 2.063 143 K HA -0.196 3.946 4.320 -0.297 0.000 0.208 143 K C 2.215 178.713 176.600 -0.171 0.000 1.048 143 K CA 1.516 57.615 56.287 -0.314 0.000 0.928 143 K CB -0.299 32.000 32.500 -0.336 0.000 0.713 143 K HN 0.323 nan 8.250 nan 0.000 0.442 144 A N 1.180 123.908 122.820 -0.153 0.000 1.898 144 A HA -0.093 4.049 4.320 -0.297 0.000 0.216 144 A C 2.104 179.660 177.584 -0.046 0.000 1.181 144 A CA 1.125 53.132 52.037 -0.050 0.000 0.620 144 A CB -0.501 18.482 19.000 -0.028 0.000 0.819 144 A HN 0.138 nan 8.150 nan 0.000 0.442 145 L N -0.742 120.369 121.223 -0.187 0.000 2.072 145 L HA -0.159 4.003 4.340 -0.297 0.000 0.205 145 L C 2.413 178.953 176.870 -0.551 0.000 1.079 145 L CA 1.718 56.312 54.840 -0.410 0.000 0.752 145 L CB -0.610 41.216 42.059 -0.387 0.000 0.906 145 L HN 0.452 nan 8.230 nan 0.000 0.436 146 D N -0.592 119.648 120.400 -0.267 0.000 2.123 146 D HA -0.285 4.177 4.640 -0.297 0.000 0.196 146 D C 2.086 178.301 176.300 -0.142 0.000 0.992 146 D CA 1.353 55.280 54.000 -0.121 0.000 0.833 146 D CB -0.074 40.696 40.800 -0.050 0.000 0.954 146 D HN 0.260 nan 8.370 nan 0.000 0.455 147 Y N 0.740 120.916 120.300 -0.207 0.000 2.114 147 Y HA -0.242 4.123 4.550 -0.307 0.000 0.284 147 Y C 2.711 178.492 175.900 -0.197 0.000 1.143 147 Y CA 2.085 60.072 58.100 -0.188 0.000 1.135 147 Y CB -0.750 37.623 38.460 -0.144 0.000 0.980 147 Y HN 0.389 nan 8.280 nan 0.000 0.499 148 C N -0.501 118.762 119.300 -0.062 0.000 2.440 148 C HA -0.153 4.129 4.460 -0.297 0.000 0.278 148 C C 2.430 177.371 174.990 -0.082 0.000 1.295 148 C CA 1.440 60.432 59.018 -0.042 0.000 1.738 148 C CB -1.811 26.087 27.740 0.264 0.000 1.987 148 C HN 0.637 nan 8.230 nan 0.000 0.492 149 H N 2.029 120.966 119.070 -0.221 0.000 2.387 149 H HA -0.120 4.241 4.556 -0.325 0.000 0.299 149 H C 2.668 177.408 175.328 -0.980 0.000 1.099 149 H CA 1.663 57.378 56.048 -0.555 0.000 1.315 149 H CB -0.035 29.431 29.762 -0.492 0.000 1.380 149 H HN 0.753 nan 8.280 nan 0.000 0.513 150 S N 0.685 115.736 115.700 -1.082 0.000 2.447 150 S HA -0.064 4.227 4.470 -0.297 0.000 0.233 150 S C 1.570 175.701 174.600 -0.781 0.000 1.006 150 S CA 0.690 57.918 58.200 -1.620 0.000 0.957 150 S CB 0.112 62.632 63.200 -1.134 0.000 0.773 150 S HN 0.181 nan 8.310 nan 0.000 0.507 151 K N 1.172 121.258 120.400 -0.522 0.000 2.469 151 K HA 0.291 4.433 4.320 -0.297 0.000 0.201 151 K C 1.172 177.833 176.600 0.101 0.000 1.028 151 K CA 0.457 56.624 56.287 -0.199 0.000 1.170 151 K CB -0.462 31.916 32.500 -0.203 0.000 0.874 151 K HN 0.585 nan 8.250 nan 0.000 0.507 152 G N 1.651 110.497 108.800 0.076 0.000 2.176 152 G HA2 -0.264 3.517 3.960 -0.297 0.000 0.252 152 G HA3 -0.264 3.517 3.960 -0.297 0.000 0.252 152 G C -0.028 175.129 174.900 0.428 0.000 1.024 152 G CA 0.011 45.337 45.100 0.376 0.000 0.755 152 G HN 0.335 nan 8.290 nan 0.000 0.507 153 I N 0.118 120.894 120.570 0.344 0.000 2.498 153 I HA 0.509 4.500 4.170 -0.297 0.000 0.290 153 I C 0.512 176.878 176.117 0.416 0.000 1.032 153 I CA -0.904 60.516 61.300 0.199 0.000 1.073 153 I CB 1.748 39.737 38.000 -0.019 0.000 1.251 153 I HN 0.018 nan 8.210 nan 0.000 0.426 154 M N 4.742 124.498 119.600 0.260 0.000 2.264 154 M HA 0.267 4.569 4.480 -0.297 0.000 0.352 154 M C 1.078 177.498 176.300 0.201 0.000 1.173 154 M CA -0.473 54.981 55.300 0.258 0.000 1.075 154 M CB 1.459 34.078 32.600 0.031 0.000 1.621 154 M HN 0.620 nan 8.290 nan 0.000 0.457 155 H N 4.061 123.195 119.070 0.106 0.000 2.343 155 H HA 0.060 4.513 4.556 -0.172 0.000 0.303 155 H C 0.502 175.737 175.328 -0.155 0.000 1.068 155 H CA 1.924 57.880 56.048 -0.154 0.000 1.359 155 H CB 0.525 30.026 29.762 -0.435 0.000 1.402 155 H HN 0.760 nan 8.280 nan 0.000 0.515 156 R N -0.324 120.211 120.500 0.059 0.000 3.954 156 R HA -0.174 3.987 4.340 -0.297 0.000 0.422 156 R C -0.588 175.714 176.300 0.003 0.000 1.091 156 R CA 1.093 57.193 56.100 0.000 0.000 1.168 156 R CB -1.724 28.557 30.300 -0.032 0.000 1.752 156 R HN 0.327 nan 8.270 nan 0.000 0.547 157 D N 0.253 120.728 120.400 0.126 0.000 3.078 157 D HA 0.167 4.629 4.640 -0.297 0.000 0.363 157 D C -0.802 175.511 176.300 0.022 0.000 1.391 157 D CA -0.159 53.874 54.000 0.055 0.000 0.754 157 D CB 0.812 41.582 40.800 -0.050 0.000 1.238 157 D HN -0.016 nan 8.370 nan 0.000 0.500 158 V N 2.562 122.423 119.914 -0.089 0.000 2.470 158 V HA 0.343 4.285 4.120 -0.297 0.000 0.276 158 V C 0.375 176.184 176.094 -0.474 0.000 1.040 158 V CA 0.418 62.507 62.300 -0.351 0.000 1.008 158 V CB 0.540 32.185 31.823 -0.297 0.000 0.990 158 V HN 0.324 nan 8.190 nan 0.000 0.477 159 K N 4.023 124.045 120.400 -0.630 0.000 2.642 159 K HA 0.488 4.630 4.320 -0.297 0.000 0.290 159 K C -2.928 173.230 176.600 -0.736 0.000 1.006 159 K CA -1.547 54.095 56.287 -1.076 0.000 0.869 159 K CB 1.299 33.153 32.500 -1.077 0.000 1.499 159 K HN 0.047 nan 8.250 nan 0.000 0.403 160 P HA -0.170 nan 4.420 nan 0.000 0.216 160 P C 0.622 177.517 177.300 -0.675 0.000 1.153 160 P CA 1.525 64.113 63.100 -0.853 0.000 0.858 160 P CB -0.098 30.558 31.700 -1.739 0.000 0.789 161 H N -1.819 116.926 119.070 -0.542 0.000 2.457 161 H HA -0.047 4.325 4.556 -0.306 0.000 0.297 161 H C 0.972 176.186 175.328 -0.189 0.000 1.092 161 H CA 0.973 56.901 56.048 -0.201 0.000 1.309 161 H CB -0.295 29.411 29.762 -0.094 0.000 1.382 161 H HN 0.086 nan 8.280 nan 0.000 0.535 162 N N 0.173 118.776 118.700 -0.161 0.000 2.268 162 N HA 0.063 4.625 4.740 -0.297 0.000 0.204 162 N C -0.967 174.401 175.510 -0.237 0.000 1.124 162 N CA 0.178 53.115 53.050 -0.188 0.000 0.838 162 N CB 1.239 39.601 38.487 -0.208 0.000 0.994 162 N HN -0.010 nan 8.380 nan 0.000 0.489 163 V N 2.158 121.939 119.914 -0.221 0.000 2.325 163 V HA 0.335 4.277 4.120 -0.297 0.000 0.280 163 V C -0.150 175.862 176.094 -0.137 0.000 1.016 163 V CA -0.596 61.589 62.300 -0.192 0.000 0.818 163 V CB 1.507 33.206 31.823 -0.207 0.000 1.019 163 V HN 0.056 nan 8.190 nan 0.000 0.434 164 M N 5.897 125.429 119.600 -0.115 0.000 2.162 164 M HA 0.506 4.808 4.480 -0.297 0.000 0.356 164 M C -0.506 175.735 176.300 -0.098 0.000 1.303 164 M CA 0.117 55.358 55.300 -0.097 0.000 1.116 164 M CB 0.912 33.452 32.600 -0.100 0.000 1.632 164 M HN 0.400 nan 8.290 nan 0.000 0.469 165 I N 2.594 123.101 120.570 -0.104 0.000 2.410 165 I HA 0.162 4.154 4.170 -0.297 0.000 0.286 165 I C -0.147 175.944 176.117 -0.044 0.000 1.009 165 I CA -0.708 60.514 61.300 -0.131 0.000 1.111 165 I CB 1.872 39.675 38.000 -0.327 0.000 1.262 165 I HN 0.490 nan 8.210 nan 0.000 0.443 166 D N 5.277 125.691 120.400 0.024 0.000 2.393 166 D HA 0.014 4.476 4.640 -0.297 0.000 0.232 166 D C 0.934 177.350 176.300 0.193 0.000 1.192 166 D CA 0.181 54.229 54.000 0.079 0.000 0.882 166 D CB 0.573 41.409 40.800 0.059 0.000 1.038 166 D HN 0.439 nan 8.370 nan 0.000 0.499 167 H N 2.846 121.964 119.070 0.081 0.000 2.524 167 H HA -0.006 4.373 4.556 -0.296 0.000 0.282 167 H C 1.163 176.573 175.328 0.136 0.000 1.016 167 H CA 1.465 57.610 56.048 0.162 0.000 1.270 167 H CB 0.582 30.417 29.762 0.122 0.000 1.394 167 H HN 0.365 nan 8.280 nan 0.000 0.568 168 Q N -0.132 119.702 119.800 0.055 0.000 2.062 168 Q HA 0.024 4.186 4.340 -0.297 0.000 0.196 168 Q C 1.835 177.831 176.000 -0.007 0.000 0.967 168 Q CA 1.293 57.081 55.803 -0.024 0.000 0.832 168 Q CB 0.206 28.954 28.738 0.017 0.000 0.899 168 Q HN 0.530 nan 8.270 nan 0.000 0.442 169 Q N 0.070 119.901 119.800 0.052 0.000 2.319 169 Q HA 0.083 4.245 4.340 -0.297 0.000 0.202 169 Q C -0.557 175.506 176.000 0.104 0.000 0.896 169 Q CA -0.104 55.735 55.803 0.060 0.000 0.942 169 Q CB 0.679 29.460 28.738 0.070 0.000 1.083 169 Q HN 0.037 nan 8.270 nan 0.000 0.510 170 K N 1.120 121.621 120.400 0.169 0.000 3.244 170 K HA -0.167 3.974 4.320 -0.297 0.000 0.270 170 K C -1.026 175.817 176.600 0.404 0.000 1.016 170 K CA 0.995 57.476 56.287 0.324 0.000 0.754 170 K CB -1.647 30.896 32.500 0.070 0.000 1.326 170 K HN 0.294 nan 8.250 nan 0.000 0.465 171 K N 0.290 120.874 120.400 0.307 0.000 2.207 171 K HA 0.659 4.801 4.320 -0.297 0.000 0.255 171 K C -0.124 176.583 176.600 0.177 0.000 0.941 171 K CA -0.878 55.536 56.287 0.212 0.000 0.825 171 K CB 2.006 34.576 32.500 0.115 0.000 1.119 171 K HN 0.202 nan 8.250 nan 0.000 0.430 172 L N 2.042 123.337 121.223 0.119 0.000 2.408 172 L HA 0.565 4.727 4.340 -0.297 0.000 0.268 172 L C -1.452 175.415 176.870 -0.005 0.000 0.986 172 L CA -0.658 54.207 54.840 0.041 0.000 0.820 172 L CB 1.389 43.488 42.059 0.067 0.000 1.303 172 L HN 0.523 nan 8.230 nan 0.000 0.411 173 R N 4.447 124.928 120.500 -0.032 0.000 2.575 173 R HA 0.444 4.605 4.340 -0.297 0.000 0.293 173 R C -1.442 174.833 176.300 -0.043 0.000 0.983 173 R CA -0.895 55.192 56.100 -0.022 0.000 0.887 173 R CB 2.054 32.346 30.300 -0.013 0.000 1.184 173 R HN 0.540 nan 8.270 nan 0.000 0.445 174 L N 5.348 126.568 121.223 -0.005 0.000 2.315 174 L HA 0.396 4.558 4.340 -0.297 0.000 0.283 174 L C 0.072 176.990 176.870 0.081 0.000 1.089 174 L CA -0.037 54.765 54.840 -0.063 0.000 0.833 174 L CB 0.016 42.027 42.059 -0.080 0.000 1.170 174 L HN 0.659 nan 8.230 nan 0.000 0.442 175 I N 0.689 121.207 120.570 -0.087 0.000 3.449 175 I HA 0.610 4.601 4.170 -0.297 0.000 0.294 175 I C -0.310 175.699 176.117 -0.180 0.000 1.163 175 I CA -0.983 60.275 61.300 -0.069 0.000 1.010 175 I CB 1.074 38.974 38.000 -0.167 0.000 1.307 175 I HN 0.542 nan 8.210 nan 0.000 0.518 176 D N 1.400 121.711 120.400 -0.149 0.000 3.400 176 D HA -0.223 4.239 4.640 -0.297 0.000 0.226 176 D C -0.906 175.191 176.300 -0.339 0.000 1.152 176 D CA 0.809 54.722 54.000 -0.145 0.000 1.008 176 D CB -0.457 40.268 40.800 -0.124 0.000 0.866 176 D HN 0.649 nan 8.370 nan 0.000 0.402 177 W N 1.511 122.724 121.300 -0.146 0.000 3.305 177 W HA 0.447 4.999 4.660 -0.179 0.000 0.392 177 W C 2.123 178.505 176.519 -0.229 0.000 1.121 177 W CA 0.032 57.226 57.345 -0.252 0.000 1.909 177 W CB 0.179 29.566 29.460 -0.121 0.000 1.065 177 W HN 0.465 nan 8.180 nan 0.000 0.714 178 G N -0.033 108.721 108.800 -0.076 0.000 2.534 178 G HA2 -0.131 3.650 3.960 -0.297 0.000 0.217 178 G HA3 -0.131 3.650 3.960 -0.297 0.000 0.217 178 G C 1.213 175.984 174.900 -0.215 0.000 1.128 178 G CA 0.561 45.591 45.100 -0.116 0.000 0.784 178 G HN 0.289 nan 8.290 nan 0.000 0.542 179 L N 0.211 121.286 121.223 -0.246 0.000 2.616 179 L HA 0.372 4.534 4.340 -0.297 0.000 0.229 179 L C 1.674 178.433 176.870 -0.186 0.000 1.110 179 L CA -0.399 54.313 54.840 -0.213 0.000 0.884 179 L CB 0.128 42.076 42.059 -0.184 0.000 1.115 179 L HN 0.185 nan 8.230 nan 0.000 0.481 180 A N 0.802 123.493 122.820 -0.215 0.000 2.466 180 A HA 0.275 4.417 4.320 -0.297 0.000 0.238 180 A C -0.069 177.438 177.584 -0.129 0.000 1.074 180 A CA 0.408 52.362 52.037 -0.138 0.000 0.774 180 A CB 0.518 19.541 19.000 0.037 0.000 1.015 180 A HN 0.235 nan 8.150 nan 0.000 0.498 181 E N -0.199 119.930 120.200 -0.117 0.000 2.413 181 E HA 0.593 4.765 4.350 -0.297 0.000 0.277 181 E C -1.638 174.901 176.600 -0.102 0.000 0.958 181 E CA -0.639 55.718 56.400 -0.072 0.000 0.779 181 E CB 0.724 30.448 29.700 0.042 0.000 1.278 181 E HN 0.375 nan 8.360 nan 0.000 0.456 182 F N 2.258 122.298 119.950 0.150 0.000 2.456 182 F HA 0.234 4.592 4.527 -0.281 0.000 0.358 182 F C 0.044 175.842 175.800 -0.004 0.000 1.095 182 F CA -0.151 57.913 58.000 0.107 0.000 1.216 182 F CB 0.456 39.566 39.000 0.183 0.000 1.125 182 F HN 0.359 nan 8.300 nan 0.000 0.549 183 Y N 4.711 124.965 120.300 -0.076 0.000 2.365 183 Y HA 0.265 4.639 4.550 -0.293 0.000 0.340 183 Y C -0.466 175.250 175.900 -0.308 0.000 1.016 183 Y CA -0.552 57.416 58.100 -0.221 0.000 1.196 183 Y CB -0.029 38.080 38.460 -0.585 0.000 1.167 183 Y HN 0.445 nan 8.280 nan 0.000 0.509 184 H N 6.932 125.597 119.070 -0.675 0.000 2.589 184 H HA 0.279 4.659 4.556 -0.294 0.000 0.351 184 H C -2.564 172.205 175.328 -0.930 0.000 1.074 184 H CA -2.136 53.504 56.048 -0.681 0.000 1.203 184 H CB 1.739 31.239 29.762 -0.436 0.000 1.558 184 H HN 0.526 nan 8.280 nan 0.000 0.522 185 P HA -0.009 nan 4.420 nan 0.000 0.262 185 P C 0.508 177.703 177.300 -0.175 0.000 1.182 185 P CA 1.032 63.962 63.100 -0.284 0.000 0.761 185 P CB 0.538 32.209 31.700 -0.049 0.000 0.795 186 A N 1.991 124.757 122.820 -0.090 0.000 3.383 186 A HA -0.277 3.864 4.320 -0.297 0.000 0.264 186 A C 0.678 178.152 177.584 -0.184 0.000 1.154 186 A CA 0.951 52.936 52.037 -0.087 0.000 1.179 186 A CB -2.536 16.425 19.000 -0.064 0.000 1.133 186 A HN 0.610 nan 8.150 nan 0.000 0.933 187 Q N 0.621 120.255 119.800 -0.278 0.000 2.314 187 Q HA 0.401 4.563 4.340 -0.297 0.000 0.258 187 Q C -0.127 175.508 176.000 -0.608 0.000 0.954 187 Q CA -0.154 55.367 55.803 -0.472 0.000 0.890 187 Q CB 0.369 28.736 28.738 -0.618 0.000 1.210 187 Q HN 0.628 nan 8.270 nan 0.000 0.410 188 E N 3.179 123.045 120.200 -0.556 0.000 2.229 188 E HA 0.162 4.334 4.350 -0.297 0.000 0.283 188 E C -1.271 174.961 176.600 -0.612 0.000 1.030 188 E CA -0.173 55.944 56.400 -0.470 0.000 0.836 188 E CB 0.779 30.311 29.700 -0.280 0.000 1.068 188 E HN 0.460 nan 8.360 nan 0.000 0.401 189 Y N 1.047 121.140 120.300 -0.344 0.000 2.528 189 Y HA 0.159 4.541 4.550 -0.280 0.000 0.335 189 Y C 0.736 176.590 175.900 -0.077 0.000 1.093 189 Y CA -1.081 56.844 58.100 -0.291 0.000 1.134 189 Y CB 1.000 39.060 38.460 -0.666 0.000 1.253 189 Y HN 0.420 nan 8.280 nan 0.000 0.478 190 N N 1.063 119.889 118.700 0.211 0.000 2.483 190 N HA 0.013 4.575 4.740 -0.297 0.000 0.264 190 N C 0.654 176.345 175.510 0.302 0.000 1.197 190 N CA 0.192 53.357 53.050 0.193 0.000 0.927 190 N CB 1.506 40.082 38.487 0.148 0.000 1.065 190 N HN 0.670 nan 8.380 nan 0.000 0.461 191 V N 1.921 121.970 119.914 0.225 0.000 3.573 191 V HA 0.249 4.191 4.120 -0.297 0.000 0.270 191 V C 0.938 177.073 176.094 0.069 0.000 1.221 191 V CA 0.531 62.935 62.300 0.173 0.000 1.163 191 V CB -0.295 31.602 31.823 0.125 0.000 0.847 191 V HN 0.383 nan 8.190 nan 0.000 0.468 192 R N 2.302 122.849 120.500 0.078 0.000 4.138 192 R HA 0.439 4.601 4.340 -0.297 0.000 0.206 192 R C -0.249 176.083 176.300 0.053 0.000 1.667 192 R CA 0.244 56.373 56.100 0.048 0.000 1.481 192 R CB -0.021 30.310 30.300 0.050 0.000 1.388 192 R HN 0.677 nan 8.270 nan 0.000 0.776 193 V N -3.058 116.872 119.914 0.026 0.000 3.141 193 V HA 0.948 4.890 4.120 -0.297 0.000 0.312 193 V C 0.066 176.152 176.094 -0.013 0.000 1.157 193 V CA -0.923 61.384 62.300 0.012 0.000 1.041 193 V CB 1.737 33.569 31.823 0.017 0.000 1.071 193 V HN 0.600 nan 8.190 nan 0.000 0.441 194 A N 1.007 123.824 122.820 -0.005 0.000 3.938 194 A HA 0.074 4.216 4.320 -0.297 0.000 0.617 194 A C 0.156 177.763 177.584 0.038 0.000 0.745 194 A CA 0.447 52.498 52.037 0.022 0.000 0.311 194 A CB -2.223 16.798 19.000 0.036 0.000 3.551 194 A HN 2.131 nan 8.150 nan 0.000 0.519 195 S N 0.164 115.917 115.700 0.089 0.000 2.578 195 S HA 0.525 4.816 4.470 -0.297 0.000 0.283 195 S C 1.436 176.059 174.600 0.038 0.000 1.195 195 S CA 0.003 58.240 58.200 0.063 0.000 1.050 195 S CB 1.596 64.864 63.200 0.112 0.000 1.012 195 S HN 0.895 nan 8.310 nan 0.000 0.511 196 R N 0.669 121.072 120.500 -0.161 0.000 2.134 196 R HA -0.225 3.937 4.340 -0.297 0.000 0.248 196 R C 0.999 177.223 176.300 -0.128 0.000 1.143 196 R CA 2.118 58.088 56.100 -0.217 0.000 0.957 196 R CB -0.472 29.587 30.300 -0.402 0.000 0.867 196 R HN 0.754 nan 8.270 nan 0.000 0.441 197 Y N -1.309 118.974 120.300 -0.029 0.000 2.509 197 Y HA -0.050 4.316 4.550 -0.306 0.000 0.293 197 Y C 1.115 176.739 175.900 -0.460 0.000 1.133 197 Y CA 0.552 58.471 58.100 -0.302 0.000 1.283 197 Y CB -0.022 38.085 38.460 -0.589 0.000 1.001 197 Y HN 0.059 nan 8.280 nan 0.000 0.555 198 F N -0.516 119.585 119.950 0.252 0.000 2.683 198 F HA 0.278 4.659 4.527 -0.243 0.000 0.306 198 F C 0.493 176.451 175.800 0.263 0.000 1.102 198 F CA -0.940 57.218 58.000 0.263 0.000 1.244 198 F CB 0.066 39.148 39.000 0.137 0.000 1.029 198 F HN -0.351 nan 8.300 nan 0.000 0.545 199 K N 1.397 121.953 120.400 0.259 0.000 2.339 199 K HA 0.343 4.485 4.320 -0.297 0.000 0.286 199 K C 0.836 177.388 176.600 -0.081 0.000 1.050 199 K CA -0.271 56.062 56.287 0.076 0.000 0.956 199 K CB 0.740 33.234 32.500 -0.009 0.000 0.990 199 K HN 0.241 nan 8.250 nan 0.000 0.475 200 G N 3.519 112.148 108.800 -0.285 0.000 2.594 200 G HA2 0.045 3.827 3.960 -0.297 0.000 0.243 200 G HA3 0.045 3.827 3.960 -0.297 0.000 0.243 200 G C -1.641 172.843 174.900 -0.693 0.000 1.229 200 G CA -1.262 43.301 45.100 -0.895 0.000 0.843 200 G HN 0.366 nan 8.290 nan 0.000 0.578 201 P HA -0.171 nan 4.420 nan 0.000 0.216 201 P C 1.895 179.104 177.300 -0.151 0.000 1.153 201 P CA 1.619 64.467 63.100 -0.420 0.000 0.858 201 P CB 0.121 31.613 31.700 -0.347 0.000 0.789 202 E N 0.487 120.626 120.200 -0.102 0.000 2.130 202 E HA -0.193 3.979 4.350 -0.297 0.000 0.196 202 E C 1.950 178.572 176.600 0.036 0.000 0.998 202 E CA 1.367 57.805 56.400 0.064 0.000 0.806 202 E CB -1.407 28.333 29.700 0.067 0.000 0.738 202 E HN 0.287 nan 8.360 nan 0.000 0.459 203 L N 0.268 121.429 121.223 -0.103 0.000 2.109 203 L HA -0.063 4.099 4.340 -0.297 0.000 0.207 203 L C 2.824 179.681 176.870 -0.021 0.000 1.086 203 L CA 0.753 55.543 54.840 -0.083 0.000 0.760 203 L CB -0.410 41.546 42.059 -0.171 0.000 0.910 203 L HN 0.069 nan 8.230 nan 0.000 0.437 204 L N -0.102 121.095 121.223 -0.043 0.000 2.291 204 L HA -0.076 4.086 4.340 -0.297 0.000 0.214 204 L C 1.879 178.805 176.870 0.093 0.000 1.120 204 L CA 0.466 55.314 54.840 0.014 0.000 0.799 204 L CB -0.232 41.818 42.059 -0.016 0.000 0.925 204 L HN 0.245 nan 8.230 nan 0.000 0.446 205 V N -4.838 115.111 119.914 0.057 0.000 3.271 205 V HA 0.190 4.132 4.120 -0.297 0.000 0.327 205 V C 0.115 176.293 176.094 0.140 0.000 1.389 205 V CA -0.430 61.926 62.300 0.093 0.000 1.156 205 V CB -0.462 31.361 31.823 0.000 0.000 1.103 205 V HN 0.402 nan 8.190 nan 0.000 0.453 206 D N -0.198 120.281 120.400 0.132 0.000 2.723 206 D HA -0.255 4.207 4.640 -0.297 0.000 0.236 206 D C -0.408 176.000 176.300 0.179 0.000 1.138 206 D CA 0.947 55.028 54.000 0.135 0.000 0.676 206 D CB -1.041 39.831 40.800 0.120 0.000 1.069 206 D HN 0.746 nan 8.370 nan 0.000 0.430 207 Y N 1.320 121.652 120.300 0.054 0.000 2.425 207 Y HA 0.185 4.554 4.550 -0.302 0.000 0.347 207 Y C 1.582 177.559 175.900 0.128 0.000 0.976 207 Y CA 0.006 58.135 58.100 0.048 0.000 1.190 207 Y CB 0.604 39.055 38.460 -0.015 0.000 1.136 207 Y HN -0.049 nan 8.280 nan 0.000 0.517 208 Q N 4.114 123.755 119.800 -0.266 0.000 2.389 208 Q HA 0.064 4.225 4.340 -0.297 0.000 0.204 208 Q C 0.378 176.138 176.000 -0.399 0.000 0.944 208 Q CA 0.525 56.217 55.803 -0.186 0.000 0.908 208 Q CB 0.292 28.935 28.738 -0.157 0.000 1.002 208 Q HN 0.691 nan 8.270 nan 0.000 0.493 209 M N 1.785 120.928 119.600 -0.762 0.000 3.607 209 M HA 0.135 4.437 4.480 -0.297 0.000 0.206 209 M C -0.699 175.448 176.300 -0.255 0.000 1.314 209 M CA -0.005 54.985 55.300 -0.516 0.000 1.526 209 M CB -0.900 31.383 32.600 -0.528 0.000 1.101 209 M HN 0.071 nan 8.290 nan 0.000 0.539 210 Y N -0.789 119.448 120.300 -0.104 0.000 2.418 210 Y HA 0.701 5.078 4.550 -0.289 0.000 0.327 210 Y C -0.035 175.831 175.900 -0.057 0.000 1.309 210 Y CA -1.246 56.783 58.100 -0.118 0.000 1.423 210 Y CB 0.435 38.820 38.460 -0.125 0.000 1.423 210 Y HN 0.370 nan 8.280 nan 0.000 0.532 211 D N -2.543 117.910 120.400 0.089 0.000 3.057 211 D HA 0.148 4.610 4.640 -0.297 0.000 0.328 211 D C 0.149 176.261 176.300 -0.313 0.000 1.317 211 D CA -0.732 53.061 54.000 -0.345 0.000 0.973 211 D CB -0.147 40.261 40.800 -0.653 0.000 1.424 211 D HN 0.388 nan 8.370 nan 0.000 0.569 212 Y N 0.260 120.305 120.300 -0.426 0.000 2.298 212 Y HA -0.119 4.242 4.550 -0.315 0.000 0.287 212 Y C 2.589 178.287 175.900 -0.337 0.000 1.164 212 Y CA 1.624 59.384 58.100 -0.567 0.000 1.229 212 Y CB -0.931 36.961 38.460 -0.947 0.000 0.977 212 Y HN 0.426 nan 8.280 nan 0.000 0.538 213 S N -0.275 115.421 115.700 -0.007 0.000 2.447 213 S HA -0.175 4.117 4.470 -0.297 0.000 0.233 213 S C 1.956 176.629 174.600 0.121 0.000 1.006 213 S CA 0.890 59.145 58.200 0.091 0.000 0.957 213 S CB -0.829 62.456 63.200 0.142 0.000 0.773 213 S HN 0.398 nan 8.310 nan 0.000 0.507 214 L N 2.720 123.981 121.223 0.063 0.000 2.013 214 L HA -0.165 3.996 4.340 -0.297 0.000 0.212 214 L C 1.678 178.625 176.870 0.129 0.000 1.073 214 L CA 2.213 57.073 54.840 0.034 0.000 0.753 214 L CB -0.928 41.059 42.059 -0.121 0.000 0.890 214 L HN 0.146 nan 8.230 nan 0.000 0.432 215 D N -1.078 119.408 120.400 0.143 0.000 2.178 215 D HA -0.156 4.306 4.640 -0.297 0.000 0.201 215 D C 2.176 178.571 176.300 0.157 0.000 0.980 215 D CA 1.129 55.233 54.000 0.172 0.000 0.842 215 D CB -0.075 40.907 40.800 0.304 0.000 0.948 215 D HN 0.347 nan 8.370 nan 0.000 0.472 216 M N -0.718 118.993 119.600 0.185 0.000 2.254 216 M HA -0.089 4.213 4.480 -0.297 0.000 0.265 216 M C 2.090 178.459 176.300 0.115 0.000 1.066 216 M CA 0.588 55.967 55.300 0.132 0.000 1.123 216 M CB -1.060 31.622 32.600 0.137 0.000 1.388 216 M HN 0.294 nan 8.290 nan 0.000 0.425 217 W N 1.471 122.786 121.300 0.025 0.000 2.355 217 W HA -0.180 4.283 4.660 -0.328 0.000 0.309 217 W C 1.973 178.535 176.519 0.071 0.000 1.206 217 W CA 1.877 59.239 57.345 0.028 0.000 1.284 217 W CB -0.391 29.076 29.460 0.012 0.000 1.145 217 W HN 0.211 nan 8.180 nan 0.000 0.502 218 S N 1.533 117.385 115.700 0.254 0.000 2.359 218 S HA -0.260 4.031 4.470 -0.297 0.000 0.224 218 S C 1.895 176.533 174.600 0.063 0.000 1.035 218 S CA 1.676 60.013 58.200 0.228 0.000 1.018 218 S CB -0.976 62.335 63.200 0.185 0.000 0.876 218 S HN 0.382 nan 8.310 nan 0.000 0.448 219 L N 1.511 122.720 121.223 -0.024 0.000 2.083 219 L HA -0.070 4.092 4.340 -0.297 0.000 0.209 219 L C 2.360 179.132 176.870 -0.163 0.000 1.083 219 L CA 1.552 56.337 54.840 -0.091 0.000 0.752 219 L CB -0.872 41.137 42.059 -0.083 0.000 0.899 219 L HN 0.405 nan 8.230 nan 0.000 0.433 220 G N -1.152 107.504 108.800 -0.241 0.000 2.422 220 G HA2 -0.275 3.506 3.960 -0.297 0.000 0.218 220 G HA3 -0.275 3.506 3.960 -0.297 0.000 0.218 220 G C 1.533 176.163 174.900 -0.450 0.000 1.146 220 G CA 0.922 45.780 45.100 -0.404 0.000 0.769 220 G HN 0.532 nan 8.290 nan 0.000 0.547 221 C N 0.362 119.453 119.300 -0.348 0.000 2.429 221 C HA 0.050 4.331 4.460 -0.297 0.000 0.277 221 C C 2.997 177.941 174.990 -0.076 0.000 1.262 221 C CA 1.028 59.932 59.018 -0.189 0.000 1.733 221 C CB -0.829 26.931 27.740 0.034 0.000 2.010 221 C HN 0.469 nan 8.230 nan 0.000 0.483 222 M N -0.170 119.442 119.600 0.019 0.000 2.099 222 M HA -0.131 4.170 4.480 -0.297 0.000 0.262 222 M C 2.223 178.425 176.300 -0.164 0.000 1.067 222 M CA 1.464 56.773 55.300 0.015 0.000 1.124 222 M CB -0.602 31.979 32.600 -0.031 0.000 1.353 222 M HN 0.311 nan 8.290 nan 0.000 0.410 223 L N 0.923 121.988 121.223 -0.264 0.000 2.013 223 L HA -0.170 3.992 4.340 -0.297 0.000 0.212 223 L C 2.527 179.089 176.870 -0.515 0.000 1.073 223 L CA 2.312 56.927 54.840 -0.376 0.000 0.753 223 L CB -0.951 40.847 42.059 -0.434 0.000 0.890 223 L HN 0.234 nan 8.230 nan 0.000 0.432 224 A N -0.908 121.544 122.820 -0.614 0.000 1.877 224 A HA -0.232 3.910 4.320 -0.297 0.000 0.216 224 A C 2.475 179.791 177.584 -0.446 0.000 1.186 224 A CA 2.313 53.862 52.037 -0.814 0.000 0.620 224 A CB -1.212 16.978 19.000 -1.350 0.000 0.822 224 A HN 0.690 nan 8.150 nan 0.000 0.443 225 S N -0.659 114.914 115.700 -0.211 0.000 2.382 225 S HA -0.157 4.134 4.470 -0.297 0.000 0.228 225 S C 2.018 176.616 174.600 -0.004 0.000 1.027 225 S CA 1.735 59.959 58.200 0.040 0.000 0.991 225 S CB -0.524 62.767 63.200 0.151 0.000 0.823 225 S HN 0.493 nan 8.310 nan 0.000 0.469 226 M N 1.413 120.912 119.600 -0.168 0.000 2.123 226 M HA 0.135 4.436 4.480 -0.297 0.000 0.263 226 M C 2.371 178.527 176.300 -0.239 0.000 1.069 226 M CA 1.614 56.770 55.300 -0.241 0.000 1.133 226 M CB -0.502 31.872 32.600 -0.375 0.000 1.356 226 M HN 0.545 nan 8.290 nan 0.000 0.415 227 I N -3.132 117.203 120.570 -0.391 0.000 2.617 227 I HA -0.112 3.879 4.170 -0.297 0.000 0.256 227 I C 1.311 177.203 176.117 -0.374 0.000 1.167 227 I CA 1.296 62.307 61.300 -0.481 0.000 1.469 227 I CB -0.306 37.262 38.000 -0.720 0.000 1.098 227 I HN 0.052 nan 8.210 nan 0.000 0.436 228 F N 1.383 121.278 119.950 -0.091 0.000 2.714 228 F HA 0.373 4.721 4.527 -0.298 0.000 0.294 228 F C 1.224 177.090 175.800 0.111 0.000 1.120 228 F CA -0.377 57.649 58.000 0.043 0.000 1.398 228 F CB -0.237 38.828 39.000 0.107 0.000 1.120 228 F HN 0.007 nan 8.300 nan 0.000 0.589 229 R N -0.051 120.584 120.500 0.224 0.000 3.878 229 R HA -0.231 3.930 4.340 -0.297 0.000 0.330 229 R C 0.337 176.775 176.300 0.230 0.000 1.186 229 R CA 0.483 56.703 56.100 0.201 0.000 0.885 229 R CB -1.831 28.572 30.300 0.172 0.000 1.377 229 R HN 0.261 nan 8.270 nan 0.000 0.523 230 R N 1.610 122.269 120.500 0.266 0.000 2.215 230 R HA 0.161 4.323 4.340 -0.297 0.000 0.336 230 R C -0.693 175.709 176.300 0.171 0.000 0.996 230 R CA -0.272 55.940 56.100 0.187 0.000 0.847 230 R CB 0.912 31.293 30.300 0.134 0.000 1.127 230 R HN -0.014 nan 8.270 nan 0.000 0.465 231 E N 6.250 126.528 120.200 0.130 0.000 2.244 231 E HA 0.323 4.494 4.350 -0.297 0.000 0.260 231 E C -2.375 174.255 176.600 0.050 0.000 0.884 231 E CA -2.137 54.342 56.400 0.132 0.000 0.777 231 E CB 1.763 31.599 29.700 0.227 0.000 1.197 231 E HN 0.541 nan 8.360 nan 0.000 0.416 232 P HA 0.085 nan 4.420 nan 0.000 0.272 232 P C 0.660 177.875 177.300 -0.140 0.000 1.230 232 P CA -0.335 62.639 63.100 -0.211 0.000 0.788 232 P CB 0.668 31.944 31.700 -0.707 0.000 0.949 233 F N 0.811 120.592 119.950 -0.281 0.000 2.128 233 F HA 0.086 4.433 4.527 -0.299 0.000 0.295 233 F C 0.694 176.229 175.800 -0.442 0.000 1.100 233 F CA 0.872 58.636 58.000 -0.394 0.000 1.260 233 F CB -0.171 38.485 39.000 -0.574 0.000 1.009 233 F HN 0.033 nan 8.300 nan 0.000 0.476 234 F N 1.075 120.958 119.950 -0.113 0.000 2.313 234 F HA 0.228 4.569 4.527 -0.310 0.000 0.369 234 F C 0.163 175.925 175.800 -0.065 0.000 1.109 234 F CA -0.738 57.206 58.000 -0.094 0.000 1.132 234 F CB -0.045 39.009 39.000 0.090 0.000 1.291 234 F HN -0.066 nan 8.300 nan 0.000 0.496 235 H N 3.025 122.087 119.070 -0.014 0.000 2.482 235 H HA 0.345 4.726 4.556 -0.290 0.000 0.231 235 H C 0.377 175.779 175.328 0.123 0.000 1.612 235 H CA -0.463 55.526 56.048 -0.099 0.000 1.279 235 H CB 0.225 29.855 29.762 -0.220 0.000 1.562 235 H HN 0.695 nan 8.280 nan 0.000 0.553 236 G N 1.483 110.543 108.800 0.434 0.000 2.491 236 G HA2 0.003 3.785 3.960 -0.297 0.000 0.242 236 G HA3 0.003 3.785 3.960 -0.297 0.000 0.242 236 G C 0.701 175.843 174.900 0.402 0.000 1.266 236 G CA -0.362 44.950 45.100 0.354 0.000 0.844 236 G HN 0.521 nan 8.290 nan 0.000 0.571 237 Q N 0.182 120.148 119.800 0.277 0.000 2.331 237 Q HA 0.085 4.247 4.340 -0.297 0.000 0.203 237 Q C 0.143 176.248 176.000 0.176 0.000 0.944 237 Q CA 1.071 57.014 55.803 0.233 0.000 0.892 237 Q CB 0.406 29.242 28.738 0.164 0.000 0.983 237 Q HN 0.900 nan 8.270 nan 0.000 0.482 238 D N -2.989 117.511 120.400 0.165 0.000 2.759 238 D HA 0.122 4.584 4.640 -0.297 0.000 0.321 238 D C -0.016 176.344 176.300 0.099 0.000 1.267 238 D CA -0.680 53.389 54.000 0.115 0.000 0.933 238 D CB -0.151 40.731 40.800 0.137 0.000 1.431 238 D HN -0.260 nan 8.370 nan 0.000 0.504 239 N N -1.410 117.298 118.700 0.012 0.000 2.223 239 N HA -0.151 4.411 4.740 -0.297 0.000 0.185 239 N C 0.847 176.379 175.510 0.037 0.000 1.016 239 N CA 0.941 53.968 53.050 -0.038 0.000 0.863 239 N CB -0.146 38.241 38.487 -0.165 0.000 0.983 239 N HN 0.293 nan 8.380 nan 0.000 0.429 240 Y N 1.071 121.443 120.300 0.120 0.000 2.133 240 Y HA -0.163 4.211 4.550 -0.293 0.000 0.287 240 Y C 2.269 178.331 175.900 0.272 0.000 1.134 240 Y CA 1.131 59.317 58.100 0.143 0.000 1.133 240 Y CB -0.582 37.863 38.460 -0.024 0.000 0.987 240 Y HN 0.037 nan 8.280 nan 0.000 0.502 241 D N -0.576 120.032 120.400 0.347 0.000 2.218 241 D HA -0.183 4.278 4.640 -0.297 0.000 0.204 241 D C 2.080 178.518 176.300 0.230 0.000 0.976 241 D CA 0.873 55.031 54.000 0.262 0.000 0.853 241 D CB -0.045 40.881 40.800 0.210 0.000 0.939 241 D HN 0.172 nan 8.370 nan 0.000 0.481 242 Q N -0.127 119.802 119.800 0.215 0.000 2.077 242 Q HA -0.142 4.020 4.340 -0.297 0.000 0.206 242 Q C 1.979 178.049 176.000 0.116 0.000 0.989 242 Q CA 1.248 57.154 55.803 0.171 0.000 0.853 242 Q CB -0.680 28.136 28.738 0.129 0.000 0.907 242 Q HN 0.400 nan 8.270 nan 0.000 0.418 243 L N -0.689 120.623 121.223 0.148 0.000 2.093 243 L HA -0.090 4.072 4.340 -0.297 0.000 0.208 243 L C 2.076 178.988 176.870 0.071 0.000 1.085 243 L CA 1.299 56.175 54.840 0.060 0.000 0.755 243 L CB -0.537 41.527 42.059 0.007 0.000 0.904 243 L HN 0.163 nan 8.230 nan 0.000 0.435 244 V N -0.298 119.717 119.914 0.168 0.000 2.295 244 V HA -0.269 3.672 4.120 -0.297 0.000 0.246 244 V C 2.773 178.901 176.094 0.057 0.000 1.049 244 V CA 1.613 63.993 62.300 0.133 0.000 1.024 244 V CB -0.824 31.105 31.823 0.176 0.000 0.648 244 V HN 0.406 nan 8.190 nan 0.000 0.447 245 R N -0.034 120.518 120.500 0.086 0.000 2.091 245 R HA -0.050 4.111 4.340 -0.297 0.000 0.238 245 R C 2.119 178.487 176.300 0.113 0.000 1.136 245 R CA 1.550 57.716 56.100 0.110 0.000 0.959 245 R CB -0.982 29.439 30.300 0.202 0.000 0.856 245 R HN 0.493 nan 8.270 nan 0.000 0.437 246 I N 0.463 120.993 120.570 -0.066 0.000 2.202 246 I HA -0.220 3.772 4.170 -0.297 0.000 0.242 246 I C 2.382 178.495 176.117 -0.007 0.000 1.091 246 I CA 1.415 62.553 61.300 -0.269 0.000 1.368 246 I CB -0.434 37.334 38.000 -0.386 0.000 1.058 246 I HN 0.082 nan 8.210 nan 0.000 0.410 247 A N 0.575 123.422 122.820 0.046 0.000 2.015 247 A HA -0.183 3.959 4.320 -0.297 0.000 0.219 247 A C 2.240 179.846 177.584 0.036 0.000 1.163 247 A CA 1.321 53.424 52.037 0.111 0.000 0.646 247 A CB -0.416 18.630 19.000 0.076 0.000 0.806 247 A HN 0.314 nan 8.150 nan 0.000 0.448 248 K N -0.529 119.803 120.400 -0.115 0.000 2.280 248 K HA -0.059 4.083 4.320 -0.297 0.000 0.202 248 K C 1.582 178.151 176.600 -0.052 0.000 1.047 248 K CA 1.381 57.495 56.287 -0.289 0.000 0.942 248 K CB -0.114 32.166 32.500 -0.366 0.000 0.739 248 K HN 0.399 nan 8.250 nan 0.000 0.457 249 V N 0.516 120.466 119.914 0.061 0.000 2.521 249 V HA -0.064 3.878 4.120 -0.297 0.000 0.239 249 V C 1.900 177.971 176.094 -0.037 0.000 1.053 249 V CA 0.813 63.161 62.300 0.080 0.000 1.073 249 V CB -0.162 31.822 31.823 0.268 0.000 0.746 249 V HN 0.190 nan 8.190 nan 0.000 0.476 250 L N 0.463 121.683 121.223 -0.006 0.000 2.395 250 L HA 0.352 4.514 4.340 -0.297 0.000 0.218 250 L C 1.078 177.994 176.870 0.076 0.000 1.130 250 L CA 0.978 55.779 54.840 -0.065 0.000 0.826 250 L CB -0.590 41.248 42.059 -0.367 0.000 0.941 250 L HN 0.604 nan 8.230 nan 0.000 0.451 251 G N -0.359 108.514 108.800 0.121 0.000 2.712 251 G HA2 -0.209 3.572 3.960 -0.297 0.000 0.686 251 G HA3 -0.209 3.572 3.960 -0.297 0.000 0.686 251 G C 0.485 175.437 174.900 0.086 0.000 1.181 251 G CA -0.197 44.972 45.100 0.117 0.000 0.762 251 G HN 0.133 nan 8.290 nan 0.000 0.641 252 T N -1.276 113.265 114.554 -0.021 0.000 2.896 252 T HA 0.073 4.245 4.350 -0.297 0.000 0.263 252 T C 1.745 176.130 174.700 -0.525 0.000 1.050 252 T CA 1.788 63.707 62.100 -0.302 0.000 1.140 252 T CB 0.017 68.764 68.868 -0.201 0.000 0.877 252 T HN 0.503 nan 8.240 nan 0.000 0.457 253 E N 1.522 121.629 120.200 -0.155 0.000 2.150 253 E HA -0.082 4.090 4.350 -0.297 0.000 0.193 253 E C 2.182 178.762 176.600 -0.034 0.000 0.985 253 E CA 1.056 57.450 56.400 -0.010 0.000 0.814 253 E CB -0.192 29.549 29.700 0.069 0.000 0.752 253 E HN 0.632 nan 8.360 nan 0.000 0.466 254 E N 0.826 121.016 120.200 -0.018 0.000 2.106 254 E HA -0.133 4.039 4.350 -0.297 0.000 0.192 254 E C 1.970 178.485 176.600 -0.142 0.000 0.984 254 E CA 0.307 56.744 56.400 0.063 0.000 0.806 254 E CB -0.258 29.586 29.700 0.240 0.000 0.750 254 E HN 0.080 nan 8.360 nan 0.000 0.458 255 L N -0.067 120.840 121.223 -0.525 0.000 1.989 255 L HA -0.205 3.957 4.340 -0.297 0.000 0.211 255 L C 1.745 178.366 176.870 -0.415 0.000 1.071 255 L CA 1.828 56.072 54.840 -0.994 0.000 0.749 255 L CB -0.673 40.799 42.059 -0.978 0.000 0.890 255 L HN 0.125 nan 8.230 nan 0.000 0.431 256 Y N 0.250 120.442 120.300 -0.181 0.000 2.224 256 Y HA -0.013 4.360 4.550 -0.296 0.000 0.289 256 Y C 2.589 178.436 175.900 -0.089 0.000 1.146 256 Y CA 0.811 58.840 58.100 -0.119 0.000 1.182 256 Y CB -1.651 36.763 38.460 -0.076 0.000 0.983 256 Y HN 0.260 nan 8.280 nan 0.000 0.524 257 G N -1.009 107.838 108.800 0.078 0.000 2.422 257 G HA2 -0.343 3.439 3.960 -0.297 0.000 0.218 257 G HA3 -0.343 3.439 3.960 -0.297 0.000 0.218 257 G C 1.630 176.559 174.900 0.049 0.000 1.146 257 G CA 1.046 46.176 45.100 0.051 0.000 0.769 257 G HN 0.464 nan 8.290 nan 0.000 0.547 258 Y N 1.334 121.585 120.300 -0.081 0.000 2.145 258 Y HA -0.006 4.367 4.550 -0.296 0.000 0.286 258 Y C 2.536 178.424 175.900 -0.019 0.000 1.145 258 Y CA 1.256 59.334 58.100 -0.036 0.000 1.148 258 Y CB -0.485 37.920 38.460 -0.093 0.000 0.981 258 Y HN 0.116 nan 8.280 nan 0.000 0.507 259 L N 0.429 121.494 121.223 -0.263 0.000 2.046 259 L HA -0.234 3.927 4.340 -0.297 0.000 0.208 259 L C 2.627 179.366 176.870 -0.218 0.000 1.077 259 L CA 2.011 56.664 54.840 -0.313 0.000 0.747 259 L CB -0.647 41.333 42.059 -0.132 0.000 0.896 259 L HN 0.159 nan 8.230 nan 0.000 0.432 260 K N 0.853 121.168 120.400 -0.142 0.000 2.097 260 K HA -0.246 3.896 4.320 -0.297 0.000 0.206 260 K C 2.250 178.661 176.600 -0.314 0.000 1.049 260 K CA 1.510 57.708 56.287 -0.147 0.000 0.933 260 K CB 0.008 32.461 32.500 -0.079 0.000 0.717 260 K HN 0.112 nan 8.250 nan 0.000 0.442 261 K N -0.514 119.676 120.400 -0.350 0.000 2.057 261 K HA -0.162 3.980 4.320 -0.297 0.000 0.207 261 K C 0.916 177.010 176.600 -0.844 0.000 1.049 261 K CA 1.468 57.421 56.287 -0.557 0.000 0.931 261 K CB -0.008 32.165 32.500 -0.545 0.000 0.714 261 K HN 0.212 nan 8.250 nan 0.000 0.440 262 Y N 0.038 120.042 120.300 -0.492 0.000 2.485 262 Y HA 0.157 4.533 4.550 -0.291 0.000 0.260 262 Y C -0.455 175.279 175.900 -0.275 0.000 1.173 262 Y CA -0.210 57.640 58.100 -0.418 0.000 1.252 262 Y CB 0.214 38.338 38.460 -0.561 0.000 1.123 262 Y HN 0.141 nan 8.280 nan 0.000 0.524 263 H N -0.792 118.260 119.070 -0.030 0.000 2.756 263 H HA -0.171 4.207 4.556 -0.297 0.000 0.315 263 H C -0.213 175.125 175.328 0.018 0.000 1.210 263 H CA 0.663 56.711 56.048 -0.001 0.000 1.150 263 H CB -2.037 27.744 29.762 0.033 0.000 1.463 263 H HN 0.350 nan 8.280 nan 0.000 0.427 264 I N 1.655 122.229 120.570 0.007 0.000 2.365 264 I HA 0.093 4.085 4.170 -0.297 0.000 0.291 264 I C 0.706 176.842 176.117 0.032 0.000 1.004 264 I CA -0.233 61.073 61.300 0.010 0.000 1.311 264 I CB 1.077 38.985 38.000 -0.154 0.000 1.401 264 I HN -0.019 nan 8.210 nan 0.000 0.491 265 D N 6.084 126.530 120.400 0.077 0.000 2.308 265 D HA 0.287 4.748 4.640 -0.297 0.000 0.251 265 D C -0.489 175.871 176.300 0.100 0.000 1.127 265 D CA -0.248 53.799 54.000 0.079 0.000 0.876 265 D CB 1.949 42.802 40.800 0.087 0.000 1.176 265 D HN 0.132 nan 8.370 nan 0.000 0.446 266 L N 2.884 124.172 121.223 0.108 0.000 2.275 266 L HA 0.156 4.318 4.340 -0.297 0.000 0.288 266 L C 0.023 177.051 176.870 0.262 0.000 1.046 266 L CA -0.560 54.386 54.840 0.178 0.000 0.805 266 L CB 1.094 43.237 42.059 0.141 0.000 1.193 266 L HN 0.210 nan 8.230 nan 0.000 0.426 267 D N 7.242 127.879 120.400 0.395 0.000 2.581 267 D HA -0.037 4.425 4.640 -0.297 0.000 0.238 267 D C -1.596 174.885 176.300 0.301 0.000 1.145 267 D CA -0.999 53.210 54.000 0.348 0.000 0.866 267 D CB 1.313 42.359 40.800 0.411 0.000 1.151 267 D HN 0.411 nan 8.370 nan 0.000 0.500 268 P HA -0.173 nan 4.420 nan 0.000 0.223 268 P C 1.086 178.431 177.300 0.075 0.000 1.144 268 P CA 1.008 64.178 63.100 0.116 0.000 0.783 268 P CB 0.052 31.797 31.700 0.075 0.000 0.771 269 H N -0.698 118.314 119.070 -0.097 0.000 2.456 269 H HA -0.073 4.303 4.556 -0.298 0.000 0.296 269 H C 1.470 176.637 175.328 -0.268 0.000 1.079 269 H CA 1.117 56.989 56.048 -0.293 0.000 1.322 269 H CB -0.874 28.502 29.762 -0.644 0.000 1.388 269 H HN -0.036 nan 8.280 nan 0.000 0.538 270 F N 0.347 120.256 119.950 -0.068 0.000 2.269 270 F HA -0.153 4.195 4.527 -0.299 0.000 0.301 270 F C 2.022 177.786 175.800 -0.060 0.000 1.082 270 F CA 0.861 58.836 58.000 -0.042 0.000 1.360 270 F CB -0.381 38.684 39.000 0.108 0.000 1.041 270 F HN 0.259 nan 8.300 nan 0.000 0.512 271 N N 0.306 119.066 118.700 0.101 0.000 2.149 271 N HA -0.176 4.385 4.740 -0.297 0.000 0.188 271 N C 1.388 176.889 175.510 -0.015 0.000 1.019 271 N CA 1.526 54.605 53.050 0.048 0.000 0.857 271 N CB -0.539 37.960 38.487 0.021 0.000 0.997 271 N HN 0.316 nan 8.380 nan 0.000 0.426 272 D N 0.418 120.747 120.400 -0.118 0.000 2.183 272 D HA -0.026 4.435 4.640 -0.297 0.000 0.203 272 D C 1.869 178.109 176.300 -0.100 0.000 0.969 272 D CA 0.775 54.691 54.000 -0.140 0.000 0.842 272 D CB 0.270 40.917 40.800 -0.255 0.000 0.957 272 D HN 0.525 nan 8.370 nan 0.000 0.484 273 I N -3.081 117.435 120.570 -0.089 0.000 4.456 273 I HA 0.118 4.109 4.170 -0.297 0.000 0.329 273 I C 1.721 177.909 176.117 0.118 0.000 1.313 273 I CA -0.192 61.105 61.300 -0.006 0.000 1.205 273 I CB 0.250 38.217 38.000 -0.056 0.000 1.179 273 I HN -0.218 nan 8.210 nan 0.000 0.419 274 L N 2.312 123.631 121.223 0.161 0.000 2.109 274 L HA 0.367 4.529 4.340 -0.297 0.000 0.207 274 L C 1.488 178.469 176.870 0.185 0.000 1.086 274 L CA 1.915 56.880 54.840 0.208 0.000 0.760 274 L CB -0.973 41.214 42.059 0.213 0.000 0.910 274 L HN 0.606 nan 8.230 nan 0.000 0.437 275 G N -0.522 108.330 108.800 0.086 0.000 2.641 275 G HA2 -0.311 3.471 3.960 -0.297 0.000 0.254 275 G HA3 -0.311 3.471 3.960 -0.297 0.000 0.254 275 G C -0.236 174.562 174.900 -0.170 0.000 1.315 275 G CA -0.016 45.047 45.100 -0.062 0.000 0.907 275 G HN 0.381 nan 8.290 nan 0.000 0.572 276 Q N 0.400 119.951 119.800 -0.415 0.000 2.327 276 Q HA 0.534 4.696 4.340 -0.297 0.000 0.270 276 Q C -1.032 174.633 176.000 -0.559 0.000 1.022 276 Q CA -0.602 55.011 55.803 -0.317 0.000 0.773 276 Q CB 1.600 30.254 28.738 -0.141 0.000 1.251 276 Q HN 0.625 nan 8.270 nan 0.000 0.457 277 H N 0.469 119.546 119.070 0.011 0.000 2.782 277 H HA 0.240 4.619 4.556 -0.296 0.000 0.347 277 H C -0.456 174.870 175.328 -0.004 0.000 1.038 277 H CA -0.524 55.526 56.048 0.002 0.000 1.255 277 H CB 1.913 31.680 29.762 0.007 0.000 1.623 277 H HN 0.702 nan 8.280 nan 0.000 0.525 278 S N 2.624 118.383 115.700 0.097 0.000 2.592 278 S HA 0.221 4.513 4.470 -0.297 0.000 0.271 278 S C 0.556 175.177 174.600 0.034 0.000 1.326 278 S CA -0.959 57.269 58.200 0.047 0.000 1.024 278 S CB 1.747 64.958 63.200 0.019 0.000 0.921 278 S HN 0.644 nan 8.310 nan 0.000 0.527 279 R N 1.280 121.787 120.500 0.012 0.000 2.522 279 R HA 0.091 4.253 4.340 -0.297 0.000 0.284 279 R C -0.486 175.763 176.300 -0.085 0.000 1.032 279 R CA -0.043 56.039 56.100 -0.030 0.000 1.049 279 R CB 0.290 30.577 30.300 -0.023 0.000 0.956 279 R HN 0.533 nan 8.270 nan 0.000 0.422 280 K N 4.440 124.748 120.400 -0.154 0.000 2.143 280 K HA 0.226 4.368 4.320 -0.297 0.000 0.272 280 K C -0.099 176.324 176.600 -0.295 0.000 1.001 280 K CA -0.619 55.547 56.287 -0.203 0.000 0.915 280 K CB 1.273 33.654 32.500 -0.198 0.000 1.047 280 K HN 0.575 nan 8.250 nan 0.000 0.458 281 R N 1.032 121.405 120.500 -0.211 0.000 2.442 281 R HA 0.029 4.191 4.340 -0.297 0.000 0.291 281 R C 0.754 176.996 176.300 -0.098 0.000 1.069 281 R CA 0.075 56.088 56.100 -0.145 0.000 1.022 281 R CB 0.306 30.575 30.300 -0.053 0.000 0.976 281 R HN 0.678 nan 8.270 nan 0.000 0.443 282 W N 1.535 122.925 121.300 0.150 0.000 2.364 282 W HA -0.166 4.318 4.660 -0.294 0.000 0.281 282 W C 1.520 178.178 176.519 0.231 0.000 1.219 282 W CA 0.578 58.091 57.345 0.281 0.000 1.220 282 W CB 0.110 29.716 29.460 0.244 0.000 1.127 282 W HN 0.664 nan 8.180 nan 0.000 0.556 283 E N 0.178 120.562 120.200 0.307 0.000 2.265 283 E HA -0.189 3.983 4.350 -0.297 0.000 0.196 283 E C 1.593 178.215 176.600 0.037 0.000 0.996 283 E CA 1.027 57.539 56.400 0.187 0.000 0.832 283 E CB -0.520 29.251 29.700 0.119 0.000 0.756 283 E HN 0.232 nan 8.360 nan 0.000 0.491 284 N N -0.224 118.393 118.700 -0.138 0.000 2.364 284 N HA -0.129 4.433 4.740 -0.297 0.000 0.183 284 N C 0.606 175.804 175.510 -0.520 0.000 1.022 284 N CA 0.816 53.636 53.050 -0.384 0.000 0.883 284 N CB -0.112 38.003 38.487 -0.619 0.000 0.965 284 N HN 0.240 nan 8.380 nan 0.000 0.438 285 F N 0.519 120.343 119.950 -0.211 0.000 2.765 285 F HA 0.306 4.660 4.527 -0.289 0.000 0.302 285 F C 0.882 176.599 175.800 -0.139 0.000 1.111 285 F CA -0.363 57.397 58.000 -0.401 0.000 1.359 285 F CB -0.117 38.232 39.000 -1.086 0.000 1.097 285 F HN -0.156 nan 8.300 nan 0.000 0.577 286 I N 0.705 121.380 120.570 0.176 0.000 2.529 286 I HA 0.198 4.189 4.170 -0.297 0.000 0.284 286 I C 0.248 176.546 176.117 0.303 0.000 1.082 286 I CA 0.074 61.551 61.300 0.294 0.000 1.406 286 I CB 0.449 38.585 38.000 0.228 0.000 1.405 286 I HN 0.268 nan 8.210 nan 0.000 0.548 287 H N 0.785 119.926 119.070 0.117 0.000 2.928 287 H HA 0.299 4.676 4.556 -0.299 0.000 0.285 287 H C 0.679 176.066 175.328 0.098 0.000 1.438 287 H CA -0.367 55.731 56.048 0.082 0.000 1.176 287 H CB 0.568 30.367 29.762 0.062 0.000 1.864 287 H HN 0.392 nan 8.280 nan 0.000 0.567 288 S N -0.786 114.934 115.700 0.033 0.000 2.399 288 S HA -0.188 4.104 4.470 -0.297 0.000 0.231 288 S C 1.071 175.632 174.600 -0.065 0.000 1.022 288 S CA 1.571 59.772 58.200 0.001 0.000 0.983 288 S CB -0.527 62.704 63.200 0.050 0.000 0.803 288 S HN 0.693 nan 8.310 nan 0.000 0.480 289 E N 1.600 121.654 120.200 -0.243 0.000 2.435 289 E HA 0.008 4.180 4.350 -0.297 0.000 0.195 289 E C 1.014 177.560 176.600 -0.091 0.000 1.029 289 E CA 0.768 57.084 56.400 -0.141 0.000 0.865 289 E CB -0.098 29.546 29.700 -0.094 0.000 0.833 289 E HN 0.880 nan 8.360 nan 0.000 0.510 290 N N -0.197 118.358 118.700 -0.242 0.000 2.159 290 N HA -0.006 4.556 4.740 -0.297 0.000 0.217 290 N C 1.190 176.639 175.510 -0.102 0.000 1.223 290 N CA -0.187 52.782 53.050 -0.135 0.000 0.896 290 N CB -0.078 38.388 38.487 -0.035 0.000 1.064 290 N HN -0.093 nan 8.380 nan 0.000 0.518 291 R N 0.876 121.378 120.500 0.004 0.000 2.105 291 R HA -0.175 3.987 4.340 -0.297 0.000 0.239 291 R C 1.816 178.137 176.300 0.036 0.000 1.135 291 R CA 1.866 57.993 56.100 0.046 0.000 0.967 291 R CB -0.469 29.875 30.300 0.073 0.000 0.861 291 R HN 0.556 nan 8.270 nan 0.000 0.442 292 H N -0.351 118.717 119.070 -0.003 0.000 2.521 292 H HA -0.072 4.307 4.556 -0.296 0.000 0.286 292 H C 1.506 176.831 175.328 -0.004 0.000 1.034 292 H CA 0.972 57.020 56.048 -0.001 0.000 1.278 292 H CB -0.150 29.611 29.762 -0.002 0.000 1.386 292 H HN 0.320 nan 8.280 nan 0.000 0.567 293 L N 0.845 121.782 121.223 -0.476 0.000 2.554 293 L HA 0.182 4.344 4.340 -0.297 0.000 0.225 293 L C 0.265 177.013 176.870 -0.204 0.000 1.104 293 L CA -0.119 54.508 54.840 -0.356 0.000 0.866 293 L CB 0.673 42.462 42.059 -0.451 0.000 1.047 293 L HN -0.019 nan 8.230 nan 0.000 0.468 294 V N 0.099 119.925 119.914 -0.147 0.000 2.483 294 V HA 0.472 4.413 4.120 -0.297 0.000 0.295 294 V C 0.062 176.134 176.094 -0.037 0.000 1.035 294 V CA -0.455 61.776 62.300 -0.115 0.000 0.896 294 V CB 1.556 33.364 31.823 -0.025 0.000 0.986 294 V HN 0.300 nan 8.190 nan 0.000 0.447 295 S N 3.795 119.471 115.700 -0.039 0.000 2.627 295 S HA 0.618 4.909 4.470 -0.297 0.000 0.283 295 S C -2.383 172.214 174.600 -0.004 0.000 1.127 295 S CA -1.556 56.647 58.200 0.005 0.000 0.863 295 S CB 2.178 65.400 63.200 0.036 0.000 1.121 295 S HN 0.360 nan 8.310 nan 0.000 0.479 296 P HA -0.129 nan 4.420 nan 0.000 0.216 296 P C 0.934 178.242 177.300 0.013 0.000 1.154 296 P CA 1.490 64.605 63.100 0.025 0.000 0.865 296 P CB 0.004 31.724 31.700 0.034 0.000 0.789 297 E N -0.532 119.694 120.200 0.043 0.000 2.077 297 E HA -0.129 4.043 4.350 -0.297 0.000 0.193 297 E C 2.145 178.703 176.600 -0.071 0.000 0.989 297 E CA 1.534 58.001 56.400 0.111 0.000 0.800 297 E CB -1.109 28.704 29.700 0.190 0.000 0.746 297 E HN 0.172 nan 8.360 nan 0.000 0.452 298 A N 0.447 123.143 122.820 -0.207 0.000 1.930 298 A HA -0.108 4.034 4.320 -0.297 0.000 0.217 298 A C 2.146 179.359 177.584 -0.617 0.000 1.175 298 A CA 1.016 52.642 52.037 -0.685 0.000 0.627 298 A CB -0.531 18.161 19.000 -0.513 0.000 0.815 298 A HN 0.188 nan 8.150 nan 0.000 0.443 299 L N -0.906 120.107 121.223 -0.350 0.000 2.109 299 L HA -0.134 4.027 4.340 -0.297 0.000 0.207 299 L C 2.320 179.006 176.870 -0.308 0.000 1.086 299 L CA 1.578 56.236 54.840 -0.304 0.000 0.760 299 L CB -0.553 41.487 42.059 -0.031 0.000 0.910 299 L HN 0.424 nan 8.230 nan 0.000 0.437 300 D N 0.378 120.668 120.400 -0.183 0.000 2.097 300 D HA -0.222 4.240 4.640 -0.297 0.000 0.195 300 D C 2.092 178.238 176.300 -0.257 0.000 0.989 300 D CA 0.977 54.922 54.000 -0.092 0.000 0.827 300 D CB 0.114 40.969 40.800 0.091 0.000 0.966 300 D HN 0.082 nan 8.370 nan 0.000 0.456 301 L N 0.068 120.950 121.223 -0.569 0.000 2.017 301 L HA -0.057 4.105 4.340 -0.297 0.000 0.208 301 L C 2.124 178.637 176.870 -0.595 0.000 1.073 301 L CA 1.467 55.823 54.840 -0.806 0.000 0.745 301 L CB -0.982 40.408 42.059 -1.116 0.000 0.894 301 L HN 0.213 nan 8.230 nan 0.000 0.432 302 L N -0.120 120.677 121.223 -0.710 0.000 2.042 302 L HA -0.244 3.917 4.340 -0.297 0.000 0.210 302 L C 2.154 178.576 176.870 -0.745 0.000 1.076 302 L CA 2.286 56.633 54.840 -0.823 0.000 0.749 302 L CB -0.912 40.483 42.059 -1.107 0.000 0.893 302 L HN 0.524 nan 8.230 nan 0.000 0.432 303 D N -0.869 119.160 120.400 -0.619 0.000 2.178 303 D HA -0.197 4.264 4.640 -0.297 0.000 0.201 303 D C 1.866 178.145 176.300 -0.035 0.000 0.980 303 D CA 1.264 55.171 54.000 -0.154 0.000 0.842 303 D CB 0.058 40.916 40.800 0.096 0.000 0.948 303 D HN 0.343 nan 8.370 nan 0.000 0.472 304 K N -0.760 119.569 120.400 -0.119 0.000 2.444 304 K HA 0.151 4.293 4.320 -0.297 0.000 0.193 304 K C 1.491 178.051 176.600 -0.066 0.000 1.024 304 K CA 0.073 56.329 56.287 -0.052 0.000 1.077 304 K CB 0.577 33.054 32.500 -0.039 0.000 0.833 304 K HN 0.242 nan 8.250 nan 0.000 0.517 305 L N -0.055 121.079 121.223 -0.149 0.000 2.349 305 L HA 0.126 4.288 4.340 -0.297 0.000 0.200 305 L C 0.736 177.544 176.870 -0.102 0.000 1.064 305 L CA 0.182 54.941 54.840 -0.135 0.000 0.821 305 L CB 0.217 42.129 42.059 -0.245 0.000 1.027 305 L HN 0.057 nan 8.230 nan 0.000 0.476 306 L N 2.135 123.235 121.223 -0.204 0.000 2.423 306 L HA 0.215 4.377 4.340 -0.297 0.000 0.249 306 L C -0.244 176.740 176.870 0.189 0.000 1.276 306 L CA 0.122 54.840 54.840 -0.203 0.000 1.199 306 L CB -0.369 41.501 42.059 -0.315 0.000 1.407 306 L HN 0.176 nan 8.230 nan 0.000 0.410 307 R N -0.049 120.619 120.500 0.280 0.000 2.670 307 R HA 0.281 4.443 4.340 -0.297 0.000 0.289 307 R C 0.028 176.379 176.300 0.084 0.000 0.965 307 R CA -0.796 55.397 56.100 0.154 0.000 0.899 307 R CB 1.625 31.987 30.300 0.104 0.000 1.173 307 R HN 0.098 nan 8.270 nan 0.000 0.456 308 Y N 0.299 120.548 120.300 -0.086 0.000 2.128 308 Y HA -0.200 4.172 4.550 -0.297 0.000 0.284 308 Y C 1.176 176.544 175.900 -0.887 0.000 1.154 308 Y CA 1.300 59.060 58.100 -0.567 0.000 1.149 308 Y CB -0.032 38.082 38.460 -0.576 0.000 0.976 308 Y HN 0.499 nan 8.280 nan 0.000 0.505 309 D N 0.733 120.950 120.400 -0.305 0.000 2.346 309 D HA -0.078 4.383 4.640 -0.297 0.000 0.267 309 D C 1.368 177.607 176.300 -0.102 0.000 1.320 309 D CA 0.144 54.059 54.000 -0.141 0.000 0.951 309 D CB -0.015 40.850 40.800 0.108 0.000 1.079 309 D HN 0.525 nan 8.370 nan 0.000 0.509 310 H N 2.571 121.605 119.070 -0.060 0.000 2.457 310 H HA -0.137 4.240 4.556 -0.299 0.000 0.297 310 H C 0.778 176.148 175.328 0.070 0.000 1.092 310 H CA 0.866 56.917 56.048 0.004 0.000 1.309 310 H CB 0.087 29.848 29.762 -0.002 0.000 1.382 310 H HN 0.511 nan 8.280 nan 0.000 0.535 311 Q N 0.344 119.976 119.800 -0.281 0.000 2.435 311 Q HA -0.010 4.152 4.340 -0.297 0.000 0.207 311 Q C 1.575 177.587 176.000 0.021 0.000 0.956 311 Q CA 0.584 56.357 55.803 -0.051 0.000 0.917 311 Q CB 0.298 29.031 28.738 -0.010 0.000 0.997 311 Q HN 0.661 nan 8.270 nan 0.000 0.497 312 Q N -0.263 119.552 119.800 0.024 0.000 2.352 312 Q HA 0.116 4.278 4.340 -0.297 0.000 0.212 312 Q C -0.140 175.892 176.000 0.053 0.000 0.888 312 Q CA -0.203 55.627 55.803 0.045 0.000 0.934 312 Q CB 0.679 29.449 28.738 0.053 0.000 1.093 312 Q HN 0.157 nan 8.270 nan 0.000 0.523 313 R N 1.015 121.554 120.500 0.064 0.000 2.679 313 R HA 0.094 4.256 4.340 -0.297 0.000 0.268 313 R C -0.141 176.195 176.300 0.059 0.000 1.044 313 R CA 0.009 56.152 56.100 0.072 0.000 1.105 313 R CB 0.402 30.768 30.300 0.111 0.000 0.989 313 R HN 0.125 nan 8.270 nan 0.000 0.447 314 L N 2.448 123.697 121.223 0.044 0.000 2.485 314 L HA -0.001 4.160 4.340 -0.297 0.000 0.275 314 L C 1.218 178.122 176.870 0.057 0.000 1.207 314 L CA 0.083 54.950 54.840 0.045 0.000 0.855 314 L CB 0.128 42.208 42.059 0.036 0.000 1.114 314 L HN 0.781 nan 8.230 nan 0.000 0.485 315 T N -0.323 114.262 114.554 0.052 0.000 2.813 315 T HA 0.235 4.406 4.350 -0.297 0.000 0.297 315 T C 1.245 175.987 174.700 0.070 0.000 1.036 315 T CA -0.205 61.933 62.100 0.064 0.000 1.044 315 T CB 1.306 70.182 68.868 0.014 0.000 0.993 315 T HN 0.660 nan 8.240 nan 0.000 0.535 316 A N 1.033 123.912 122.820 0.098 0.000 1.940 316 A HA -0.094 4.047 4.320 -0.297 0.000 0.219 316 A C 2.283 179.864 177.584 -0.006 0.000 1.176 316 A CA 2.070 54.126 52.037 0.031 0.000 0.631 316 A CB -0.930 18.066 19.000 -0.007 0.000 0.814 316 A HN 0.850 nan 8.150 nan 0.000 0.446 317 K N 0.278 120.688 120.400 0.017 0.000 2.057 317 K HA -0.107 4.034 4.320 -0.297 0.000 0.206 317 K C 1.816 178.438 176.600 0.037 0.000 1.050 317 K CA 1.968 58.260 56.287 0.008 0.000 0.935 317 K CB -0.380 32.127 32.500 0.011 0.000 0.715 317 K HN 0.619 nan 8.250 nan 0.000 0.439 318 E N -0.475 119.753 120.200 0.046 0.000 2.110 318 E HA -0.169 4.003 4.350 -0.297 0.000 0.193 318 E C 1.890 178.574 176.600 0.139 0.000 0.988 318 E CA 1.106 57.553 56.400 0.078 0.000 0.804 318 E CB -0.175 29.562 29.700 0.061 0.000 0.745 318 E HN 0.437 nan 8.360 nan 0.000 0.458 319 A N 0.922 123.818 122.820 0.127 0.000 1.898 319 A HA -0.168 3.973 4.320 -0.297 0.000 0.216 319 A C 2.128 179.921 177.584 0.348 0.000 1.181 319 A CA 1.215 53.375 52.037 0.205 0.000 0.620 319 A CB -0.409 18.667 19.000 0.127 0.000 0.819 319 A HN 0.143 nan 8.150 nan 0.000 0.442 320 M N -0.697 118.984 119.600 0.135 0.000 2.213 320 M HA -0.174 4.128 4.480 -0.297 0.000 0.263 320 M C 1.656 178.160 176.300 0.341 0.000 1.062 320 M CA 1.536 56.888 55.300 0.086 0.000 1.105 320 M CB -0.315 32.195 32.600 -0.150 0.000 1.385 320 M HN 0.471 nan 8.290 nan 0.000 0.417 321 E N -1.121 119.234 120.200 0.259 0.000 2.481 321 E HA -0.052 4.120 4.350 -0.297 0.000 0.195 321 E C 0.584 177.331 176.600 0.245 0.000 1.047 321 E CA -0.115 56.418 56.400 0.222 0.000 0.867 321 E CB -0.017 29.761 29.700 0.129 0.000 0.858 321 E HN 0.394 nan 8.360 nan 0.000 0.513 322 H N 0.994 120.212 119.070 0.248 0.000 2.815 322 H HA -0.001 4.379 4.556 -0.293 0.000 0.350 322 H C -1.705 173.721 175.328 0.163 0.000 1.080 322 H CA -1.385 54.769 56.048 0.176 0.000 1.433 322 H CB 1.278 31.135 29.762 0.157 0.000 1.432 322 H HN -0.145 nan 8.280 nan 0.000 0.592 323 P HA -0.207 nan 4.420 nan 0.000 0.217 323 P C 1.190 178.563 177.300 0.122 0.000 1.148 323 P CA 1.152 64.223 63.100 -0.049 0.000 0.828 323 P CB -0.255 31.320 31.700 -0.209 0.000 0.783 324 Y N -0.419 119.947 120.300 0.109 0.000 2.181 324 Y HA -0.216 4.153 4.550 -0.301 0.000 0.284 324 Y C 1.489 177.171 175.900 -0.363 0.000 1.179 324 Y CA 1.581 59.559 58.100 -0.203 0.000 1.179 324 Y CB -0.903 37.262 38.460 -0.492 0.000 0.973 324 Y HN -0.111 nan 8.280 nan 0.000 0.519 325 F N -2.187 117.775 119.950 0.020 0.000 2.727 325 F HA 0.079 4.426 4.527 -0.301 0.000 0.302 325 F C 1.714 177.394 175.800 -0.199 0.000 1.097 325 F CA -0.417 57.455 58.000 -0.213 0.000 1.330 325 F CB -0.997 37.937 39.000 -0.109 0.000 1.084 325 F HN 0.063 nan 8.300 nan 0.000 0.578 326 Y N 2.728 122.998 120.300 -0.050 0.000 2.165 326 Y HA -0.112 4.259 4.550 -0.299 0.000 0.286 326 Y C -0.844 175.017 175.900 -0.064 0.000 1.155 326 Y CA 1.262 59.331 58.100 -0.052 0.000 1.164 326 Y CB -1.703 36.736 38.460 -0.035 0.000 0.978 326 Y HN -0.024 nan 8.280 nan 0.000 0.513 327 P HA -0.151 nan 4.420 nan 0.000 0.220 327 P C 1.908 179.165 177.300 -0.071 0.000 1.148 327 P CA 1.723 64.695 63.100 -0.213 0.000 0.803 327 P CB -0.009 31.670 31.700 -0.035 0.000 0.782 328 V N -0.723 119.077 119.914 -0.189 0.000 2.379 328 V HA -0.152 3.790 4.120 -0.297 0.000 0.245 328 V C 2.424 178.386 176.094 -0.220 0.000 1.044 328 V CA 1.523 63.691 62.300 -0.221 0.000 1.036 328 V CB -1.066 30.463 31.823 -0.490 0.000 0.664 328 V HN -0.038 nan 8.190 nan 0.000 0.453 329 V N 0.041 119.770 119.914 -0.308 0.000 2.358 329 V HA -0.243 3.699 4.120 -0.297 0.000 0.246 329 V C 2.429 178.440 176.094 -0.139 0.000 1.047 329 V CA 2.095 64.276 62.300 -0.198 0.000 1.035 329 V CB -0.691 31.078 31.823 -0.090 0.000 0.658 329 V HN 0.523 nan 8.190 nan 0.000 0.452 330 K N 0.321 120.560 120.400 -0.268 0.000 2.057 330 K HA -0.271 3.870 4.320 -0.297 0.000 0.207 330 K C 2.182 178.704 176.600 -0.130 0.000 1.049 330 K CA 2.056 58.186 56.287 -0.262 0.000 0.931 330 K CB -0.076 32.118 32.500 -0.509 0.000 0.714 330 K HN 0.420 nan 8.250 nan 0.000 0.440 331 E N 0.776 120.925 120.200 -0.084 0.000 2.268 331 E HA -0.115 4.056 4.350 -0.297 0.000 0.195 331 E C -0.342 176.262 176.600 0.006 0.000 0.995 331 E CA 0.792 57.176 56.400 -0.027 0.000 0.836 331 E CB 0.103 29.837 29.700 0.056 0.000 0.763 331 E HN 0.308 nan 8.360 nan 0.000 0.491 332 Q N 0.000 119.806 119.800 0.010 0.000 2.315 332 Q HA 0.000 4.162 4.340 -0.297 0.000 0.214 332 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 332 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 332 Q HN 0.000 nan 8.270 nan 0.000 0.481