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 3o0w_1_A DATA FIRST_RESID 18 DATA SEQUENCE DPAIYFKEQF LDGDAWTNRW VESKHKSDFG KFVLSSGKFY GDLEKDKGLQ DATA SEQUENCE TSQDARFYAL SAKFEPFSNK GQTLVVQFTV KHEQNIDCGG GYVKLFPSGL DATA SEQUENCE DQKDXHGDSE YNIXFGPDIC GPGTKKVHVI FNYKGKNVLI NKDIRSKDDE DATA SEQUENCE FTHLYTLIVR PDNTYEVKID NSQVESGSLE DDWDFLXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXPDANIYA YDSFAVLGLD DATA SEQUENCE LWQVKSGTIF DNFLITNDEA YAEEFGNETW GVTKAAEKQX KDKQD 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.203 176.300 -0.162 0.000 2.045 18 D CA 0.000 53.925 54.000 -0.124 0.000 0.868 18 D CB 0.000 40.732 40.800 -0.113 0.000 0.688 19 P HA 0.622 nan 4.420 nan 0.000 0.276 19 P C 0.023 177.107 177.300 -0.359 0.000 1.230 19 P CA -0.171 62.759 63.100 -0.283 0.000 0.776 19 P CB 1.405 32.869 31.700 -0.393 0.000 0.888 20 A N 4.508 127.093 122.820 -0.391 0.000 2.451 20 A HA 0.325 4.663 4.320 0.029 0.000 0.266 20 A C 0.291 177.412 177.584 -0.773 0.000 1.119 20 A CA -0.388 51.296 52.037 -0.588 0.000 0.786 20 A CB -0.357 18.205 19.000 -0.731 0.000 1.061 20 A HN 0.452 nan 8.150 nan 0.000 0.503 21 I N 4.694 124.900 120.570 -0.607 0.000 2.310 21 I HA 0.148 4.336 4.170 0.029 0.000 0.287 21 I C -0.104 175.767 176.117 -0.411 0.000 1.073 21 I CA -0.063 60.949 61.300 -0.480 0.000 1.216 21 I CB -0.236 37.555 38.000 -0.349 0.000 1.415 21 I HN 0.719 nan 8.210 nan 0.000 0.480 22 Y N 5.369 125.502 120.300 -0.278 0.000 2.365 22 Y HA 0.090 4.657 4.550 0.028 0.000 0.293 22 Y C 0.599 176.400 175.900 -0.165 0.000 1.119 22 Y CA 0.448 58.374 58.100 -0.290 0.000 1.203 22 Y CB 0.043 38.120 38.460 -0.639 0.000 1.026 22 Y HN 0.428 nan 8.280 nan 0.000 0.549 23 F N 0.250 120.059 119.950 -0.235 0.000 2.622 23 F HA 0.496 5.039 4.527 0.027 0.000 0.318 23 F C -1.227 174.506 175.800 -0.113 0.000 1.135 23 F CA -1.688 56.187 58.000 -0.209 0.000 1.015 23 F CB 1.380 40.127 39.000 -0.421 0.000 1.275 23 F HN -0.334 nan 8.300 nan 0.000 0.457 24 K N 4.095 124.032 120.400 -0.771 0.000 2.468 24 K HA 0.580 4.917 4.320 0.029 0.000 0.252 24 K C -1.944 174.180 176.600 -0.792 0.000 0.932 24 K CA -0.565 55.352 56.287 -0.617 0.000 0.794 24 K CB 2.019 34.297 32.500 -0.369 0.000 1.241 24 K HN 0.649 nan 8.250 nan 0.000 0.428 25 E N 2.829 122.762 120.200 -0.444 0.000 2.281 25 E HA 0.183 4.550 4.350 0.029 0.000 0.266 25 E C -0.919 175.585 176.600 -0.161 0.000 0.893 25 E CA -0.060 56.133 56.400 -0.344 0.000 0.798 25 E CB 1.680 31.228 29.700 -0.253 0.000 1.245 25 E HN 0.619 nan 8.360 nan 0.000 0.410 26 Q N 3.223 122.915 119.800 -0.180 0.000 2.214 26 Q HA 0.241 4.599 4.340 0.029 0.000 0.229 26 Q C -0.552 175.510 176.000 0.104 0.000 0.835 26 Q CA -0.233 55.588 55.803 0.029 0.000 0.953 26 Q CB 0.462 29.277 28.738 0.128 0.000 1.131 26 Q HN 0.702 nan 8.270 nan 0.000 0.501 27 F N -0.096 119.936 119.950 0.137 0.000 3.039 27 F HA -0.253 4.301 4.527 0.046 0.000 0.287 27 F C 0.447 176.293 175.800 0.077 0.000 0.956 27 F CA 0.312 58.366 58.000 0.091 0.000 0.971 27 F CB -1.975 36.995 39.000 -0.050 0.000 0.943 27 F HN 0.130 nan 8.300 nan 0.000 0.766 28 L N 0.286 121.623 121.223 0.190 0.000 2.592 28 L HA 0.078 4.435 4.340 0.029 0.000 0.227 28 L C 1.108 178.057 176.870 0.131 0.000 1.127 28 L CA 0.699 55.620 54.840 0.136 0.000 0.884 28 L CB -0.070 42.047 42.059 0.098 0.000 1.065 28 L HN 0.264 nan 8.230 nan 0.000 0.457 29 D N -0.923 119.581 120.400 0.172 0.000 2.891 29 D HA 0.319 4.976 4.640 0.029 0.000 0.312 29 D C 0.934 177.344 176.300 0.183 0.000 1.354 29 D CA 0.127 54.218 54.000 0.151 0.000 0.838 29 D CB 0.016 40.895 40.800 0.132 0.000 1.117 29 D HN 0.103 nan 8.370 nan 0.000 0.473 30 G N 2.522 111.439 108.800 0.193 0.000 2.611 30 G HA2 -0.386 3.592 3.960 0.029 0.000 0.301 30 G HA3 -0.386 3.592 3.960 0.029 0.000 0.301 30 G C 0.579 175.672 174.900 0.321 0.000 1.233 30 G CA 0.599 45.820 45.100 0.202 0.000 0.993 30 G HN 0.489 nan 8.290 nan 0.000 0.553 31 D N 1.358 121.886 120.400 0.214 0.000 2.336 31 D HA 0.459 5.117 4.640 0.029 0.000 0.229 31 D C 2.106 178.394 176.300 -0.019 0.000 1.061 31 D CA 1.611 55.691 54.000 0.133 0.000 0.875 31 D CB -0.530 40.291 40.800 0.035 0.000 0.904 31 D HN 0.999 nan 8.370 nan 0.000 0.525 32 A N 1.057 123.953 122.820 0.126 0.000 2.067 32 A HA -0.091 4.246 4.320 0.029 0.000 0.219 32 A C 1.950 179.628 177.584 0.157 0.000 1.158 32 A CA 0.989 53.086 52.037 0.100 0.000 0.661 32 A CB -1.404 17.676 19.000 0.134 0.000 0.801 32 A HN 0.619 nan 8.150 nan 0.000 0.452 33 W N 1.209 122.654 121.300 0.243 0.000 2.341 33 W HA -0.224 4.431 4.660 -0.010 0.000 0.283 33 W C 1.450 178.200 176.519 0.385 0.000 1.215 33 W CA 1.827 59.401 57.345 0.382 0.000 1.211 33 W CB -1.746 28.017 29.460 0.505 0.000 1.131 33 W HN 0.490 nan 8.180 nan 0.000 0.552 34 T N -0.838 113.343 114.554 -0.622 0.000 3.051 34 T HA -0.156 4.212 4.350 0.029 0.000 0.269 34 T C 1.329 175.934 174.700 -0.157 0.000 1.127 34 T CA 1.288 62.988 62.100 -0.667 0.000 1.107 34 T CB -0.642 67.746 68.868 -0.800 0.000 0.898 34 T HN 0.087 nan 8.240 nan 0.000 0.517 35 N N 0.931 119.613 118.700 -0.030 0.000 2.422 35 N HA 0.159 4.917 4.740 0.029 0.000 0.181 35 N C 1.788 177.346 175.510 0.081 0.000 1.080 35 N CA 0.295 53.360 53.050 0.024 0.000 0.893 35 N CB 0.049 38.550 38.487 0.024 0.000 0.973 35 N HN 0.496 nan 8.380 nan 0.000 0.456 36 R N -1.235 119.377 120.500 0.187 0.000 2.254 36 R HA 0.145 4.502 4.340 0.029 0.000 0.193 36 R C -0.322 175.983 176.300 0.009 0.000 0.929 36 R CA 0.229 56.413 56.100 0.141 0.000 1.038 36 R CB 0.454 30.903 30.300 0.249 0.000 1.009 36 R HN 0.057 nan 8.270 nan 0.000 0.512 37 W N 0.125 121.535 121.300 0.185 0.000 2.666 37 W HA 0.466 5.152 4.660 0.044 0.000 0.334 37 W C -0.792 175.784 176.519 0.096 0.000 1.051 37 W CA -0.591 56.866 57.345 0.186 0.000 1.224 37 W CB 1.457 31.161 29.460 0.406 0.000 1.405 37 W HN -0.382 nan 8.180 nan 0.000 0.513 38 V N 2.561 122.615 119.914 0.234 0.000 2.448 38 V HA 0.265 4.403 4.120 0.029 0.000 0.295 38 V C -0.171 176.018 176.094 0.158 0.000 1.025 38 V CA -1.328 61.051 62.300 0.132 0.000 0.859 38 V CB 1.398 33.236 31.823 0.024 0.000 0.988 38 V HN 0.460 nan 8.190 nan 0.000 0.431 39 E N 2.150 122.446 120.200 0.161 0.000 2.289 39 E HA 0.272 4.640 4.350 0.029 0.000 0.278 39 E C 0.022 176.698 176.600 0.125 0.000 1.032 39 E CA -0.079 56.419 56.400 0.164 0.000 0.854 39 E CB 1.316 31.132 29.700 0.193 0.000 1.046 39 E HN 0.634 nan 8.360 nan 0.000 0.409 40 S N 2.372 118.129 115.700 0.094 0.000 2.576 40 S HA 0.042 4.530 4.470 0.029 0.000 0.276 40 S C 0.545 175.347 174.600 0.337 0.000 1.339 40 S CA -0.345 57.951 58.200 0.160 0.000 1.039 40 S CB 0.412 63.678 63.200 0.109 0.000 0.902 40 S HN 0.355 nan 8.310 nan 0.000 0.516 41 K N 2.712 123.283 120.400 0.285 0.000 2.455 41 K HA 0.069 4.407 4.320 0.029 0.000 0.206 41 K C 0.915 177.632 176.600 0.195 0.000 1.027 41 K CA 0.033 56.460 56.287 0.233 0.000 1.113 41 K CB -0.374 32.197 32.500 0.118 0.000 0.850 41 K HN 0.829 nan 8.250 nan 0.000 0.503 42 H N 1.094 120.307 119.070 0.237 0.000 2.352 42 H HA -0.048 4.525 4.556 0.028 0.000 0.299 42 H C 0.072 175.336 175.328 -0.107 0.000 1.097 42 H CA 1.723 57.831 56.048 0.100 0.000 1.311 42 H CB 0.480 30.361 29.762 0.198 0.000 1.377 42 H HN -0.186 nan 8.280 nan 0.000 0.504 43 K N -0.704 119.500 120.400 -0.327 0.000 2.221 43 K HA 0.276 4.614 4.320 0.029 0.000 0.243 43 K C 0.679 177.001 176.600 -0.464 0.000 0.968 43 K CA -0.335 55.563 56.287 -0.649 0.000 0.846 43 K CB 1.950 33.781 32.500 -1.115 0.000 1.141 43 K HN 0.007 nan 8.250 nan 0.000 0.434 44 S N 0.584 116.100 115.700 -0.307 0.000 2.528 44 S HA -0.070 4.418 4.470 0.029 0.000 0.219 44 S C 0.364 174.885 174.600 -0.132 0.000 0.985 44 S CA 0.449 58.555 58.200 -0.157 0.000 0.914 44 S CB 0.017 63.150 63.200 -0.111 0.000 0.776 44 S HN 0.623 nan 8.310 nan 0.000 0.526 45 D N 0.002 120.274 120.400 -0.214 0.000 2.696 45 D HA 0.159 4.816 4.640 0.029 0.000 0.269 45 D C -0.438 175.815 176.300 -0.078 0.000 1.319 45 D CA -0.599 53.334 54.000 -0.112 0.000 0.826 45 D CB -0.786 39.970 40.800 -0.073 0.000 1.086 45 D HN 0.014 nan 8.370 nan 0.000 0.481 46 F N 1.823 121.769 119.950 -0.006 0.000 2.563 46 F HA 0.437 4.980 4.527 0.027 0.000 0.363 46 F C 1.885 177.546 175.800 -0.232 0.000 1.123 46 F CA -0.252 57.705 58.000 -0.073 0.000 1.307 46 F CB 0.548 39.549 39.000 0.003 0.000 1.115 46 F HN 0.025 nan 8.300 nan 0.000 0.592 47 G N 1.899 110.470 108.800 -0.381 0.000 2.569 47 G HA2 0.313 4.291 3.960 0.029 0.000 0.249 47 G HA3 0.313 4.291 3.960 0.029 0.000 0.249 47 G C -0.845 173.841 174.900 -0.356 0.000 1.216 47 G CA -0.599 44.098 45.100 -0.672 0.000 0.845 47 G HN 0.545 nan 8.290 nan 0.000 0.568 48 K N -0.098 120.269 120.400 -0.055 0.000 2.156 48 K HA 0.493 4.830 4.320 0.029 0.000 0.271 48 K C -0.885 175.808 176.600 0.155 0.000 0.995 48 K CA -0.548 55.809 56.287 0.117 0.000 0.890 48 K CB 0.532 33.103 32.500 0.118 0.000 1.073 48 K HN 0.208 nan 8.250 nan 0.000 0.454 49 F N 2.844 122.954 119.950 0.268 0.000 2.399 49 F HA 0.369 4.905 4.527 0.016 0.000 0.342 49 F C 0.088 175.937 175.800 0.081 0.000 1.106 49 F CA -0.284 57.775 58.000 0.098 0.000 1.196 49 F CB 1.174 40.159 39.000 -0.025 0.000 1.163 49 F HN 0.085 nan 8.300 nan 0.000 0.547 50 V N 4.269 124.276 119.914 0.157 0.000 2.823 50 V HA 0.350 4.488 4.120 0.029 0.000 0.312 50 V C -0.873 175.147 176.094 -0.122 0.000 1.072 50 V CA -1.060 61.292 62.300 0.087 0.000 0.937 50 V CB 2.332 34.190 31.823 0.059 0.000 1.013 50 V HN 0.500 nan 8.190 nan 0.000 0.430 51 L N 3.833 124.980 121.223 -0.127 0.000 2.278 51 L HA 0.680 5.038 4.340 0.029 0.000 0.287 51 L C 0.081 176.840 176.870 -0.184 0.000 1.072 51 L CA 1.139 55.783 54.840 -0.326 0.000 0.819 51 L CB 0.984 42.890 42.059 -0.256 0.000 1.176 51 L HN 0.749 nan 8.230 nan 0.000 0.435 52 S N 1.950 117.508 115.700 -0.236 0.000 2.537 52 S HA 0.416 4.903 4.470 0.029 0.000 0.270 52 S C 0.409 174.885 174.600 -0.207 0.000 1.142 52 S CA -0.428 57.666 58.200 -0.176 0.000 0.870 52 S CB 1.813 64.933 63.200 -0.132 0.000 1.112 52 S HN 0.590 nan 8.310 nan 0.000 0.466 53 S N 2.011 117.577 115.700 -0.223 0.000 2.558 53 S HA 0.446 4.934 4.470 0.029 0.000 0.217 53 S C 1.061 175.575 174.600 -0.144 0.000 0.975 53 S CA 0.344 58.385 58.200 -0.264 0.000 0.912 53 S CB -0.461 62.393 63.200 -0.577 0.000 0.776 53 S HN 1.621 nan 8.310 nan 0.000 0.526 54 G N 1.762 110.492 108.800 -0.117 0.000 2.741 54 G HA2 -0.269 3.709 3.960 0.029 0.000 0.222 54 G HA3 -0.269 3.709 3.960 0.029 0.000 0.222 54 G C 0.307 175.233 174.900 0.043 0.000 1.364 54 G CA 0.148 45.186 45.100 -0.103 0.000 0.866 54 G HN 0.215 nan 8.290 nan 0.000 0.555 55 K N -0.693 119.681 120.400 -0.044 0.000 2.103 55 K HA 0.249 4.587 4.320 0.029 0.000 0.204 55 K C 0.989 177.650 176.600 0.103 0.000 1.052 55 K CA 1.991 58.330 56.287 0.087 0.000 0.945 55 K CB -0.159 32.423 32.500 0.137 0.000 0.722 55 K HN 0.756 nan 8.250 nan 0.000 0.443 56 F N -0.968 118.963 119.950 -0.032 0.000 2.588 56 F HA 0.579 5.129 4.527 0.039 0.000 0.314 56 F C -1.151 174.573 175.800 -0.127 0.000 1.069 56 F CA -1.640 56.193 58.000 -0.279 0.000 0.931 56 F CB 1.033 39.941 39.000 -0.154 0.000 1.260 56 F HN -0.030 nan 8.300 nan 0.000 0.465 57 Y N -1.158 119.201 120.300 0.099 0.000 2.702 57 Y HA 0.610 5.182 4.550 0.038 0.000 0.336 57 Y C 0.489 176.408 175.900 0.030 0.000 1.203 57 Y CA -1.268 56.828 58.100 -0.007 0.000 1.072 57 Y CB 0.979 39.392 38.460 -0.078 0.000 1.327 57 Y HN 0.800 nan 8.280 nan 0.000 0.456 58 G N -0.337 108.571 108.800 0.181 0.000 2.394 58 G HA2 -0.004 3.973 3.960 0.029 0.000 0.214 58 G HA3 -0.004 3.973 3.960 0.029 0.000 0.214 58 G C -0.343 174.642 174.900 0.141 0.000 1.176 58 G CA 1.371 46.521 45.100 0.083 0.000 0.786 58 G HN 0.734 nan 8.290 nan 0.000 0.533 59 D N -1.040 119.479 120.400 0.199 0.000 2.977 59 D HA 0.137 4.795 4.640 0.029 0.000 0.220 59 D C 0.830 177.152 176.300 0.037 0.000 1.267 59 D CA -0.697 53.391 54.000 0.146 0.000 0.884 59 D CB 2.296 43.121 40.800 0.040 0.000 1.667 59 D HN -0.085 nan 8.370 nan 0.000 0.536 60 L N 4.438 125.626 121.223 -0.059 0.000 2.013 60 L HA -0.159 4.199 4.340 0.029 0.000 0.212 60 L C 1.925 178.626 176.870 -0.282 0.000 1.073 60 L CA 2.131 56.693 54.840 -0.463 0.000 0.753 60 L CB -0.218 41.671 42.059 -0.283 0.000 0.890 60 L HN 0.533 nan 8.230 nan 0.000 0.432 61 E N -0.913 119.214 120.200 -0.122 0.000 2.051 61 E HA -0.178 4.189 4.350 0.029 0.000 0.189 61 E C 2.174 178.747 176.600 -0.045 0.000 0.979 61 E CA 1.124 57.484 56.400 -0.068 0.000 0.803 61 E CB -0.144 29.543 29.700 -0.022 0.000 0.761 61 E HN 0.434 nan 8.360 nan 0.000 0.451 62 K N 0.584 120.965 120.400 -0.032 0.000 2.148 62 K HA -0.085 4.252 4.320 0.029 0.000 0.204 62 K C 0.900 177.492 176.600 -0.014 0.000 1.050 62 K CA 0.962 57.243 56.287 -0.010 0.000 0.942 62 K CB 0.163 32.655 32.500 -0.015 0.000 0.724 62 K HN 0.049 nan 8.250 nan 0.000 0.446 63 D N 0.846 121.215 120.400 -0.052 0.000 2.342 63 D HA 0.005 4.663 4.640 0.029 0.000 0.221 63 D C -0.181 176.057 176.300 -0.103 0.000 1.101 63 D CA 0.249 54.216 54.000 -0.056 0.000 0.837 63 D CB 0.336 41.121 40.800 -0.024 0.000 0.938 63 D HN -0.051 nan 8.370 nan 0.000 0.508 64 K N 1.177 121.514 120.400 -0.105 0.000 2.451 64 K HA 0.342 4.679 4.320 0.029 0.000 0.280 64 K C 0.686 177.211 176.600 -0.126 0.000 1.020 64 K CA 0.226 56.434 56.287 -0.133 0.000 1.008 64 K CB 1.298 33.750 32.500 -0.081 0.000 0.917 64 K HN 0.105 nan 8.250 nan 0.000 0.478 65 G N 1.484 110.097 108.800 -0.311 0.000 2.663 65 G HA2 0.395 4.373 3.960 0.029 0.000 0.299 65 G HA3 0.395 4.373 3.960 0.029 0.000 0.299 65 G C -1.262 173.157 174.900 -0.801 0.000 1.372 65 G CA -0.951 43.812 45.100 -0.561 0.000 0.781 65 G HN 0.390 nan 8.290 nan 0.000 0.491 66 L N 1.085 121.737 121.223 -0.953 0.000 2.315 66 L HA 0.387 4.745 4.340 0.029 0.000 0.283 66 L C 0.421 177.199 176.870 -0.152 0.000 1.089 66 L CA -0.091 54.295 54.840 -0.757 0.000 0.833 66 L CB 1.205 42.662 42.059 -1.003 0.000 1.170 66 L HN 0.498 nan 8.230 nan 0.000 0.442 67 Q N 2.431 122.191 119.800 -0.066 0.000 2.316 67 Q HA 0.290 4.648 4.340 0.029 0.000 0.264 67 Q C -0.406 175.603 176.000 0.014 0.000 0.987 67 Q CA -0.796 55.001 55.803 -0.011 0.000 0.852 67 Q CB 1.725 30.398 28.738 -0.108 0.000 1.287 67 Q HN 0.673 nan 8.270 nan 0.000 0.448 68 T N 0.395 114.852 114.554 -0.162 0.000 2.888 68 T HA 0.096 4.464 4.350 0.029 0.000 0.301 68 T C 0.941 175.521 174.700 -0.201 0.000 1.001 68 T CA 0.082 61.849 62.100 -0.555 0.000 1.147 68 T CB 0.953 69.278 68.868 -0.906 0.000 0.931 68 T HN 0.622 nan 8.240 nan 0.000 0.541 69 S N 1.451 117.120 115.700 -0.051 0.000 2.540 69 S HA 0.213 4.701 4.470 0.029 0.000 0.222 69 S C 0.236 174.848 174.600 0.020 0.000 1.008 69 S CA -0.642 57.556 58.200 -0.003 0.000 0.939 69 S CB -0.037 63.175 63.200 0.021 0.000 0.865 69 S HN 0.802 nan 8.310 nan 0.000 0.499 70 Q N 1.555 121.400 119.800 0.075 0.000 2.304 70 Q HA 0.434 4.791 4.340 0.029 0.000 0.270 70 Q C -1.738 174.245 176.000 -0.028 0.000 1.035 70 Q CA -0.809 54.999 55.803 0.008 0.000 0.781 70 Q CB 1.586 30.303 28.738 -0.036 0.000 1.261 70 Q HN 0.179 nan 8.270 nan 0.000 0.444 71 D N 1.520 121.876 120.400 -0.073 0.000 2.400 71 D HA 0.204 4.861 4.640 0.029 0.000 0.238 71 D C 0.278 176.451 176.300 -0.212 0.000 1.157 71 D CA 0.628 54.548 54.000 -0.134 0.000 0.889 71 D CB 0.588 41.331 40.800 -0.095 0.000 1.199 71 D HN 0.770 nan 8.370 nan 0.000 0.436 72 A N 1.657 124.253 122.820 -0.373 0.000 2.362 72 A HA -0.228 4.110 4.320 0.029 0.000 0.290 72 A C -0.190 177.049 177.584 -0.574 0.000 1.441 72 A CA 0.897 52.605 52.037 -0.549 0.000 0.743 72 A CB -1.107 17.845 19.000 -0.081 0.000 1.125 72 A HN 0.387 nan 8.150 nan 0.000 0.378 73 R N -1.259 118.743 120.500 -0.830 0.000 2.771 73 R HA 0.658 5.016 4.340 0.029 0.000 0.274 73 R C -0.826 175.249 176.300 -0.376 0.000 0.987 73 R CA -0.685 55.155 56.100 -0.434 0.000 0.908 73 R CB 0.937 30.952 30.300 -0.475 0.000 1.213 73 R HN 0.301 nan 8.270 nan 0.000 0.468 74 F N 1.133 121.201 119.950 0.196 0.000 2.375 74 F HA 0.362 4.907 4.527 0.029 0.000 0.333 74 F C 0.094 175.948 175.800 0.091 0.000 1.104 74 F CA 0.158 58.388 58.000 0.383 0.000 1.149 74 F CB 0.648 40.008 39.000 0.600 0.000 1.190 74 F HN 0.272 nan 8.300 nan 0.000 0.533 75 Y N 0.810 121.296 120.300 0.310 0.000 2.409 75 Y HA 0.659 5.222 4.550 0.022 0.000 0.343 75 Y C -0.341 175.467 175.900 -0.153 0.000 0.973 75 Y CA -1.210 56.895 58.100 0.008 0.000 1.064 75 Y CB 2.130 40.525 38.460 -0.108 0.000 1.207 75 Y HN 0.584 nan 8.280 nan 0.000 0.452 76 A N 4.210 126.863 122.820 -0.278 0.000 2.679 76 A HA 0.643 4.980 4.320 0.029 0.000 0.288 76 A C -2.179 175.359 177.584 -0.077 0.000 1.160 76 A CA -0.323 51.507 52.037 -0.344 0.000 0.763 76 A CB 0.386 18.831 19.000 -0.924 0.000 1.270 76 A HN 0.624 nan 8.150 nan 0.000 0.417 77 L N 2.289 123.581 121.223 0.114 0.000 2.431 77 L HA 0.909 5.267 4.340 0.029 0.000 0.266 77 L C -0.243 176.736 176.870 0.182 0.000 0.978 77 L CA 0.307 55.259 54.840 0.185 0.000 0.822 77 L CB 2.332 44.518 42.059 0.213 0.000 1.310 77 L HN 0.911 nan 8.230 nan 0.000 0.409 78 S N 2.975 118.788 115.700 0.189 0.000 2.607 78 S HA 0.999 5.487 4.470 0.029 0.000 0.273 78 S C -1.183 173.248 174.600 -0.283 0.000 1.148 78 S CA -0.276 57.916 58.200 -0.014 0.000 0.833 78 S CB 1.748 64.856 63.200 -0.153 0.000 1.130 78 S HN 1.190 nan 8.310 nan 0.000 0.470 79 A N 1.721 124.106 122.820 -0.725 0.000 2.381 79 A HA 0.723 5.060 4.320 0.029 0.000 0.299 79 A C -0.369 176.798 177.584 -0.696 0.000 1.049 79 A CA -0.982 50.481 52.037 -0.956 0.000 0.715 79 A CB 0.997 18.870 19.000 -1.879 0.000 1.222 79 A HN 1.028 nan 8.150 nan 0.000 0.428 80 K N 0.982 121.099 120.400 -0.472 0.000 2.126 80 K HA 0.794 5.132 4.320 0.029 0.000 0.257 80 K C -0.791 175.652 176.600 -0.262 0.000 1.007 80 K CA -0.261 55.748 56.287 -0.464 0.000 0.928 80 K CB 0.732 33.041 32.500 -0.319 0.000 1.013 80 K HN 0.713 nan 8.250 nan 0.000 0.473 81 F N -2.275 117.599 119.950 -0.127 0.000 2.662 81 F HA 0.361 4.905 4.527 0.027 0.000 0.312 81 F C -0.989 174.853 175.800 0.069 0.000 1.113 81 F CA -1.528 56.489 58.000 0.028 0.000 0.951 81 F CB 0.859 39.933 39.000 0.124 0.000 1.344 81 F HN 0.478 nan 8.300 nan 0.000 0.462 82 E N 3.442 123.843 120.200 0.334 0.000 2.415 82 E HA 0.133 4.501 4.350 0.029 0.000 0.260 82 E C -2.279 174.530 176.600 0.348 0.000 1.016 82 E CA -1.526 55.018 56.400 0.240 0.000 0.924 82 E CB -0.111 29.719 29.700 0.216 0.000 0.961 82 E HN 0.272 nan 8.360 nan 0.000 0.459 83 P HA -0.045 nan 4.420 nan 0.000 0.267 83 P C -0.793 176.679 177.300 0.287 0.000 1.200 83 P CA 0.413 63.604 63.100 0.152 0.000 0.772 83 P CB 0.239 31.942 31.700 0.005 0.000 0.855 84 F N -1.364 118.654 119.950 0.114 0.000 2.662 84 F HA 0.695 5.239 4.527 0.028 0.000 0.312 84 F C -1.074 174.782 175.800 0.092 0.000 1.113 84 F CA -1.231 56.788 58.000 0.031 0.000 0.951 84 F CB 1.325 40.175 39.000 -0.250 0.000 1.344 84 F HN 0.256 nan 8.300 nan 0.000 0.462 85 S N 0.846 116.642 115.700 0.161 0.000 2.503 85 S HA 0.310 4.798 4.470 0.029 0.000 0.301 85 S C 0.161 174.988 174.600 0.379 0.000 1.087 85 S CA -0.576 57.696 58.200 0.120 0.000 1.042 85 S CB 0.875 64.111 63.200 0.060 0.000 1.043 85 S HN 0.866 nan 8.310 nan 0.000 0.489 86 N N 3.512 122.471 118.700 0.431 0.000 2.398 86 N HA -0.027 4.730 4.740 0.029 0.000 0.188 86 N C 0.092 175.834 175.510 0.388 0.000 1.122 86 N CA -0.117 53.225 53.050 0.487 0.000 0.866 86 N CB -0.241 38.590 38.487 0.573 0.000 0.970 86 N HN 0.551 nan 8.380 nan 0.000 0.462 87 K N 0.753 121.283 120.400 0.216 0.000 2.466 87 K HA 0.128 4.466 4.320 0.029 0.000 0.278 87 K C 0.938 177.692 176.600 0.258 0.000 1.048 87 K CA 1.194 57.574 56.287 0.153 0.000 1.088 87 K CB -0.285 32.235 32.500 0.034 0.000 0.884 87 K HN 0.362 nan 8.250 nan 0.000 0.478 88 G N 2.528 111.548 108.800 0.367 0.000 2.179 88 G HA2 -0.313 3.665 3.960 0.029 0.000 0.260 88 G HA3 -0.313 3.665 3.960 0.029 0.000 0.260 88 G C -0.252 174.758 174.900 0.184 0.000 0.977 88 G CA 0.856 46.097 45.100 0.236 0.000 0.641 88 G HN 0.709 nan 8.290 nan 0.000 0.533 89 Q N -1.161 118.788 119.800 0.248 0.000 2.683 89 Q HA 0.758 5.115 4.340 0.029 0.000 0.302 89 Q C -0.762 175.351 176.000 0.189 0.000 1.042 89 Q CA -0.788 55.127 55.803 0.186 0.000 0.773 89 Q CB 0.954 29.814 28.738 0.203 0.000 1.508 89 Q HN 0.086 nan 8.270 nan 0.000 0.459 90 T N 1.341 115.981 114.554 0.143 0.000 2.909 90 T HA 0.476 4.844 4.350 0.029 0.000 0.289 90 T C -0.893 173.925 174.700 0.196 0.000 1.005 90 T CA -0.511 61.670 62.100 0.134 0.000 1.084 90 T CB 0.623 69.538 68.868 0.079 0.000 0.975 90 T HN 0.426 nan 8.240 nan 0.000 0.509 91 L N 4.150 125.494 121.223 0.202 0.000 2.333 91 L HA 0.732 5.090 4.340 0.029 0.000 0.280 91 L C -1.289 175.656 176.870 0.124 0.000 1.004 91 L CA -0.508 54.445 54.840 0.188 0.000 0.820 91 L CB 1.477 43.650 42.059 0.190 0.000 1.247 91 L HN 0.419 nan 8.230 nan 0.000 0.416 92 V N 5.648 125.625 119.914 0.105 0.000 2.483 92 V HA 0.560 4.698 4.120 0.029 0.000 0.297 92 V C -0.621 175.536 176.094 0.104 0.000 1.027 92 V CA -0.675 61.676 62.300 0.084 0.000 0.855 92 V CB 1.883 33.755 31.823 0.082 0.000 0.995 92 V HN 0.536 nan 8.190 nan 0.000 0.424 93 V N 4.620 124.598 119.914 0.107 0.000 2.417 93 V HA 0.646 4.783 4.120 0.029 0.000 0.291 93 V C -0.341 175.959 176.094 0.343 0.000 1.024 93 V CA -0.462 61.981 62.300 0.238 0.000 0.861 93 V CB 1.443 33.434 31.823 0.279 0.000 0.985 93 V HN 0.963 nan 8.190 nan 0.000 0.436 94 Q N 4.085 124.154 119.800 0.449 0.000 2.345 94 Q HA 0.788 5.146 4.340 0.029 0.000 0.275 94 Q C -1.804 174.527 176.000 0.551 0.000 1.063 94 Q CA -0.607 55.437 55.803 0.402 0.000 0.819 94 Q CB 2.712 31.603 28.738 0.255 0.000 1.356 94 Q HN 0.766 nan 8.270 nan 0.000 0.418 95 F N -1.553 118.532 119.950 0.224 0.000 2.773 95 F HA 0.662 5.206 4.527 0.028 0.000 0.314 95 F C -1.118 174.704 175.800 0.036 0.000 1.160 95 F CA -0.911 57.092 58.000 0.005 0.000 0.920 95 F CB 0.954 39.809 39.000 -0.242 0.000 1.323 95 F HN 0.380 nan 8.300 nan 0.000 0.457 96 T N -0.230 114.360 114.554 0.059 0.000 2.895 96 T HA 0.824 5.192 4.350 0.029 0.000 0.283 96 T C -1.128 173.631 174.700 0.098 0.000 1.014 96 T CA -0.741 61.385 62.100 0.042 0.000 1.037 96 T CB 1.603 70.501 68.868 0.051 0.000 1.006 96 T HN 0.807 nan 8.240 nan 0.000 0.468 97 V N 2.387 122.324 119.914 0.038 0.000 2.638 97 V HA 0.629 4.767 4.120 0.029 0.000 0.306 97 V C -0.300 175.637 176.094 -0.263 0.000 1.052 97 V CA -0.918 61.252 62.300 -0.215 0.000 0.885 97 V CB 1.838 33.532 31.823 -0.214 0.000 0.999 97 V HN 1.047 nan 8.190 nan 0.000 0.424 98 K N 2.958 123.101 120.400 -0.430 0.000 2.604 98 K HA 0.453 4.791 4.320 0.029 0.000 0.247 98 K C -0.758 175.637 176.600 -0.342 0.000 0.956 98 K CA -0.604 55.511 56.287 -0.287 0.000 0.896 98 K CB 0.676 33.054 32.500 -0.203 0.000 1.131 98 K HN 0.900 nan 8.250 nan 0.000 0.440 99 H N 2.855 121.867 119.070 -0.095 0.000 2.768 99 H HA 0.011 4.584 4.556 0.028 0.000 0.219 99 H C 0.956 176.230 175.328 -0.090 0.000 1.898 99 H CA -0.116 55.867 56.048 -0.109 0.000 1.313 99 H CB 0.541 30.267 29.762 -0.059 0.000 1.701 99 H HN 0.710 nan 8.280 nan 0.000 0.534 100 E N 1.802 121.980 120.200 -0.037 0.000 2.273 100 E HA -0.240 4.128 4.350 0.029 0.000 0.198 100 E C 1.882 178.490 176.600 0.013 0.000 1.002 100 E CA 0.954 57.331 56.400 -0.038 0.000 0.828 100 E CB 0.277 29.852 29.700 -0.210 0.000 0.747 100 E HN 0.706 nan 8.360 nan 0.000 0.491 101 Q N 0.539 120.334 119.800 -0.009 0.000 2.451 101 Q HA -0.096 4.262 4.340 0.029 0.000 0.206 101 Q C -0.310 175.678 176.000 -0.020 0.000 0.947 101 Q CA 0.840 56.632 55.803 -0.018 0.000 0.937 101 Q CB -0.482 28.230 28.738 -0.042 0.000 1.025 101 Q HN 0.242 nan 8.270 nan 0.000 0.511 102 N N 0.767 119.459 118.700 -0.014 0.000 2.621 102 N HA -0.163 4.595 4.740 0.029 0.000 0.269 102 N C -0.916 174.564 175.510 -0.050 0.000 1.154 102 N CA 0.337 53.370 53.050 -0.028 0.000 0.696 102 N CB -1.138 37.330 38.487 -0.032 0.000 0.878 102 N HN 0.496 nan 8.380 nan 0.000 0.550 103 I N 0.872 121.391 120.570 -0.086 0.000 2.692 103 I HA -0.014 4.174 4.170 0.029 0.000 0.284 103 I C 1.375 177.426 176.117 -0.111 0.000 1.159 103 I CA 0.026 61.239 61.300 -0.145 0.000 1.423 103 I CB 0.655 38.460 38.000 -0.325 0.000 1.380 103 I HN 0.404 nan 8.210 nan 0.000 0.580 104 D N 5.155 125.504 120.400 -0.085 0.000 2.269 104 D HA 0.007 4.664 4.640 0.029 0.000 0.220 104 D C 0.233 176.512 176.300 -0.036 0.000 0.962 104 D CA 0.417 54.389 54.000 -0.047 0.000 0.884 104 D CB -0.027 40.759 40.800 -0.023 0.000 1.023 104 D HN 0.386 nan 8.370 nan 0.000 0.484 105 C N 0.065 119.342 119.300 -0.039 0.000 2.642 105 C HA 0.798 5.275 4.460 0.029 0.000 0.344 105 C C -0.763 174.211 174.990 -0.028 0.000 1.110 105 C CA 0.493 59.520 59.018 0.016 0.000 1.298 105 C CB 0.660 28.467 27.740 0.111 0.000 1.827 105 C HN 0.661 nan 8.230 nan 0.000 0.467 106 G N 3.438 112.234 108.800 -0.005 0.000 2.402 106 G HA2 0.537 4.515 3.960 0.029 0.000 0.301 106 G HA3 0.537 4.515 3.960 0.029 0.000 0.301 106 G C -0.445 174.484 174.900 0.048 0.000 1.615 106 G CA 0.159 45.245 45.100 -0.023 0.000 0.889 106 G HN 1.357 nan 8.290 nan 0.000 0.647 107 G N -1.132 107.721 108.800 0.088 0.000 2.572 107 G HA2 0.612 4.590 3.960 0.029 0.000 0.261 107 G HA3 0.612 4.590 3.960 0.029 0.000 0.261 107 G C 0.780 175.724 174.900 0.073 0.000 1.197 107 G CA 0.251 45.377 45.100 0.044 0.000 0.870 107 G HN 1.710 nan 8.290 nan 0.000 0.548 108 G N -0.680 108.175 108.800 0.092 0.000 4.908 108 G HA2 0.428 4.406 3.960 0.029 0.000 0.267 108 G HA3 0.428 4.406 3.960 0.029 0.000 0.267 108 G C -0.277 174.819 174.900 0.326 0.000 0.958 108 G CA -0.309 44.993 45.100 0.338 0.000 0.743 108 G HN 0.729 nan 8.290 nan 0.000 0.410 109 Y N -0.404 120.011 120.300 0.192 0.000 2.567 109 Y HA 0.813 5.383 4.550 0.033 0.000 0.333 109 Y C 0.044 175.888 175.900 -0.093 0.000 1.106 109 Y CA -1.911 56.233 58.100 0.074 0.000 1.157 109 Y CB 1.402 39.885 38.460 0.039 0.000 1.277 109 Y HN 0.191 nan 8.280 nan 0.000 0.490 110 V N -0.940 119.013 119.914 0.065 0.000 2.994 110 V HA 0.712 4.850 4.120 0.029 0.000 0.318 110 V C -0.901 175.205 176.094 0.020 0.000 1.085 110 V CA -1.519 60.743 62.300 -0.062 0.000 0.998 110 V CB 1.861 33.574 31.823 -0.182 0.000 1.063 110 V HN 0.876 nan 8.190 nan 0.000 0.447 111 K N 2.265 122.609 120.400 -0.092 0.000 2.316 111 K HA 0.712 5.050 4.320 0.029 0.000 0.251 111 K C -1.503 174.899 176.600 -0.329 0.000 0.934 111 K CA -0.660 55.413 56.287 -0.356 0.000 0.802 111 K CB 2.335 34.398 32.500 -0.728 0.000 1.171 111 K HN 0.660 nan 8.250 nan 0.000 0.426 112 L N 3.712 124.760 121.223 -0.293 0.000 2.313 112 L HA 0.512 4.869 4.340 0.029 0.000 0.283 112 L C -0.873 175.880 176.870 -0.195 0.000 1.013 112 L CA -0.763 54.046 54.840 -0.053 0.000 0.816 112 L CB 0.504 42.669 42.059 0.177 0.000 1.236 112 L HN 0.438 nan 8.230 nan 0.000 0.419 113 F N 3.479 123.466 119.950 0.061 0.000 2.458 113 F HA 0.560 5.104 4.527 0.028 0.000 0.330 113 F C -1.834 173.881 175.800 -0.141 0.000 1.082 113 F CA -2.180 55.795 58.000 -0.042 0.000 0.995 113 F CB 1.236 40.186 39.000 -0.084 0.000 1.170 113 F HN 0.288 nan 8.300 nan 0.000 0.478 114 P HA 0.076 nan 4.420 nan 0.000 0.275 114 P C 0.172 177.399 177.300 -0.123 0.000 1.266 114 P CA -0.164 62.840 63.100 -0.160 0.000 0.793 114 P CB 0.745 32.348 31.700 -0.162 0.000 1.074 115 S N 0.234 115.841 115.700 -0.156 0.000 2.440 115 S HA -0.112 4.376 4.470 0.029 0.000 0.240 115 S C 2.025 176.554 174.600 -0.118 0.000 1.014 115 S CA 1.703 59.817 58.200 -0.144 0.000 0.980 115 S CB -1.192 61.933 63.200 -0.125 0.000 0.775 115 S HN 0.794 nan 8.310 nan 0.000 0.499 116 G N 0.572 109.314 108.800 -0.097 0.000 2.679 116 G HA2 0.062 4.040 3.960 0.029 0.000 0.212 116 G HA3 0.062 4.040 3.960 0.029 0.000 0.212 116 G C 0.365 175.210 174.900 -0.092 0.000 1.137 116 G CA -0.193 44.858 45.100 -0.082 0.000 0.787 116 G HN 0.420 nan 8.290 nan 0.000 0.534 117 L N 1.127 122.279 121.223 -0.118 0.000 2.455 117 L HA 0.276 4.633 4.340 0.029 0.000 0.272 117 L C -0.481 176.282 176.870 -0.178 0.000 1.174 117 L CA -0.458 54.276 54.840 -0.178 0.000 0.869 117 L CB 0.960 42.829 42.059 -0.315 0.000 1.130 117 L HN -0.098 nan 8.230 nan 0.000 0.474 118 D N 3.476 123.786 120.400 -0.150 0.000 2.365 118 D HA 0.114 4.771 4.640 0.029 0.000 0.237 118 D C 0.747 176.960 176.300 -0.144 0.000 1.190 118 D CA 0.122 54.054 54.000 -0.113 0.000 0.867 118 D CB 1.060 41.828 40.800 -0.053 0.000 1.050 118 D HN 0.666 nan 8.370 nan 0.000 0.491 119 Q N 2.294 122.002 119.800 -0.153 0.000 2.170 119 Q HA -0.119 4.238 4.340 0.029 0.000 0.203 119 Q C 1.185 177.143 176.000 -0.070 0.000 0.976 119 Q CA 0.801 56.509 55.803 -0.159 0.000 0.858 119 Q CB 0.294 28.943 28.738 -0.149 0.000 0.907 119 Q HN 0.324 nan 8.270 nan 0.000 0.433 120 K N 0.591 120.976 120.400 -0.025 0.000 2.439 120 K HA -0.007 4.330 4.320 0.029 0.000 0.197 120 K C 0.174 176.828 176.600 0.090 0.000 1.041 120 K CA 0.598 56.906 56.287 0.035 0.000 0.970 120 K CB 0.011 32.529 32.500 0.030 0.000 0.773 120 K HN 0.186 nan 8.250 nan 0.000 0.479 124 G N -0.291 108.588 108.800 0.132 0.000 2.462 124 G HA2 -0.207 3.770 3.960 0.029 0.000 0.220 124 G HA3 -0.207 3.770 3.960 0.029 0.000 0.220 124 G C 0.392 175.332 174.900 0.067 0.000 1.121 124 G CA 1.255 46.429 45.100 0.123 0.000 0.758 124 G HN 0.605 nan 8.290 nan 0.000 0.559 125 D N 0.137 120.506 120.400 -0.053 0.000 2.369 125 D HA 0.136 4.794 4.640 0.029 0.000 0.211 125 D C 0.757 176.945 176.300 -0.187 0.000 1.077 125 D CA 0.002 53.985 54.000 -0.029 0.000 0.842 125 D CB 0.475 41.352 40.800 0.129 0.000 0.947 125 D HN 0.090 nan 8.370 nan 0.000 0.509 126 S N 1.701 117.132 115.700 -0.449 0.000 2.560 126 S HA -0.001 4.487 4.470 0.029 0.000 0.284 126 S C 0.602 175.283 174.600 0.135 0.000 1.327 126 S CA -0.179 57.889 58.200 -0.219 0.000 1.055 126 S CB 1.181 64.231 63.200 -0.250 0.000 0.868 126 S HN 0.057 nan 8.310 nan 0.000 0.506 127 E N 2.344 122.599 120.200 0.092 0.000 2.366 127 E HA 0.148 4.515 4.350 0.029 0.000 0.266 127 E C -0.482 176.238 176.600 0.199 0.000 1.015 127 E CA 0.222 56.657 56.400 0.058 0.000 0.906 127 E CB 0.211 29.902 29.700 -0.015 0.000 0.979 127 E HN 0.626 nan 8.360 nan 0.000 0.443 128 Y N 1.016 121.291 120.300 -0.042 0.000 2.598 128 Y HA 0.478 5.046 4.550 0.031 0.000 0.340 128 Y C 0.593 176.343 175.900 -0.251 0.000 1.038 128 Y CA -1.134 56.791 58.100 -0.291 0.000 1.100 128 Y CB 0.697 38.764 38.460 -0.655 0.000 1.281 128 Y HN 0.072 nan 8.280 nan 0.000 0.488 129 N N 0.719 119.287 118.700 -0.219 0.000 2.258 129 N HA 0.244 5.001 4.740 0.029 0.000 0.183 129 N C -0.169 175.170 175.510 -0.285 0.000 1.029 129 N CA 1.042 53.819 53.050 -0.455 0.000 0.857 129 N CB 0.432 38.398 38.487 -0.870 0.000 1.008 129 N HN 0.711 nan 8.380 nan 0.000 0.433 133 G N 4.389 112.873 108.800 -0.527 0.000 2.361 133 G HA2 0.324 4.301 3.960 0.029 0.000 0.331 133 G HA3 0.324 4.301 3.960 0.029 0.000 0.331 133 G C -3.579 171.176 174.900 -0.241 0.000 1.324 133 G CA -0.634 44.122 45.100 -0.573 0.000 0.984 133 G HN 0.447 nan 8.290 nan 0.000 0.586 134 P HA 0.389 nan 4.420 nan 0.000 0.275 134 P C -1.163 176.240 177.300 0.171 0.000 1.227 134 P CA 0.383 63.375 63.100 -0.180 0.000 0.781 134 P CB 1.667 33.144 31.700 -0.371 0.000 0.906 135 D N 2.258 122.763 120.400 0.174 0.000 2.738 135 D HA 0.579 5.236 4.640 0.029 0.000 0.237 135 D C -1.057 175.321 176.300 0.131 0.000 1.123 135 D CA -0.510 53.659 54.000 0.281 0.000 0.856 135 D CB 1.118 42.148 40.800 0.383 0.000 1.552 135 D HN 0.193 nan 8.370 nan 0.000 0.480 136 I N 2.257 122.891 120.570 0.108 0.000 2.569 136 I HA 0.385 4.573 4.170 0.029 0.000 0.290 136 I C -0.975 175.176 176.117 0.057 0.000 1.088 136 I CA -0.851 60.468 61.300 0.033 0.000 1.047 136 I CB 2.302 40.261 38.000 -0.068 0.000 1.237 136 I HN 0.364 nan 8.210 nan 0.000 0.421 137 C N 5.940 125.275 119.300 0.058 0.000 3.296 137 C HA 0.669 5.147 4.460 0.029 0.000 0.317 137 C C 0.497 175.518 174.990 0.052 0.000 1.040 137 C CA 0.381 59.445 59.018 0.077 0.000 1.352 137 C CB -0.747 27.064 27.740 0.117 0.000 1.797 137 C HN 1.182 nan 8.230 nan 0.000 0.552 138 G N 6.386 115.205 108.800 0.033 0.000 2.877 138 G HA2 -0.153 3.825 3.960 0.029 0.000 0.279 138 G HA3 -0.153 3.825 3.960 0.029 0.000 0.279 138 G C -1.721 173.188 174.900 0.016 0.000 1.431 138 G CA -0.137 44.977 45.100 0.023 0.000 0.883 138 G HN 0.370 nan 8.290 nan 0.000 0.547 139 P HA 0.014 nan 4.420 nan 0.000 0.222 139 P C 1.943 179.249 177.300 0.010 0.000 1.147 139 P CA 1.935 65.040 63.100 0.009 0.000 0.790 139 P CB -0.162 31.543 31.700 0.008 0.000 0.780 140 G N -1.273 107.535 108.800 0.014 0.000 2.422 140 G HA2 -0.093 3.884 3.960 0.029 0.000 0.218 140 G HA3 -0.093 3.884 3.960 0.029 0.000 0.218 140 G C 0.402 175.309 174.900 0.012 0.000 1.140 140 G CA 0.684 45.792 45.100 0.013 0.000 0.775 140 G HN 0.236 nan 8.290 nan 0.000 0.545 141 T N 0.167 114.732 114.554 0.018 0.000 2.893 141 T HA 0.527 4.894 4.350 0.029 0.000 0.324 141 T C -0.395 174.312 174.700 0.011 0.000 1.082 141 T CA -0.376 61.734 62.100 0.017 0.000 0.983 141 T CB 1.432 70.327 68.868 0.046 0.000 1.005 141 T HN 0.130 nan 8.240 nan 0.000 0.475 142 K N 3.105 123.501 120.400 -0.005 0.000 3.098 142 K HA 0.290 4.627 4.320 0.029 0.000 0.170 142 K C -0.733 175.858 176.600 -0.015 0.000 1.106 142 K CA -0.444 55.843 56.287 -0.000 0.000 0.864 142 K CB 0.437 32.940 32.500 0.005 0.000 1.047 142 K HN 0.391 nan 8.250 nan 0.000 0.609 143 K N 1.372 121.745 120.400 -0.046 0.000 2.316 143 K HA 0.384 4.721 4.320 0.029 0.000 0.251 143 K C -1.112 175.414 176.600 -0.122 0.000 0.934 143 K CA -0.758 55.458 56.287 -0.118 0.000 0.802 143 K CB 1.784 34.133 32.500 -0.251 0.000 1.171 143 K HN 0.021 nan 8.250 nan 0.000 0.426 144 V N 5.012 124.880 119.914 -0.076 0.000 2.348 144 V HA 0.171 4.308 4.120 0.029 0.000 0.270 144 V C -0.030 176.038 176.094 -0.044 0.000 1.037 144 V CA -0.742 61.537 62.300 -0.034 0.000 0.872 144 V CB 0.499 32.390 31.823 0.114 0.000 1.002 144 V HN 0.739 nan 8.190 nan 0.000 0.464 145 H N 3.365 122.434 119.070 -0.003 0.000 2.764 145 H HA 0.384 4.957 4.556 0.029 0.000 0.341 145 H C -0.468 174.965 175.328 0.176 0.000 1.072 145 H CA 0.091 56.146 56.048 0.012 0.000 1.444 145 H CB 1.753 31.425 29.762 -0.150 0.000 1.458 145 H HN 0.425 nan 8.280 nan 0.000 0.572 146 V N 6.623 126.757 119.914 0.368 0.000 2.445 146 V HA 0.263 4.400 4.120 0.029 0.000 0.283 146 V C 0.079 176.456 176.094 0.472 0.000 1.014 146 V CA -0.450 62.110 62.300 0.432 0.000 0.852 146 V CB 0.902 33.040 31.823 0.525 0.000 1.021 146 V HN 0.514 nan 8.190 nan 0.000 0.435 147 I N 4.509 125.223 120.570 0.239 0.000 2.406 147 I HA 0.565 4.753 4.170 0.029 0.000 0.290 147 I C -1.015 175.126 176.117 0.041 0.000 0.999 147 I CA -0.388 61.082 61.300 0.282 0.000 1.124 147 I CB 1.946 40.088 38.000 0.237 0.000 1.289 147 I HN 0.350 nan 8.210 nan 0.000 0.441 148 F N 4.401 124.514 119.950 0.271 0.000 2.444 148 F HA 0.316 4.861 4.527 0.031 0.000 0.342 148 F C 0.651 176.600 175.800 0.248 0.000 1.121 148 F CA -0.646 57.480 58.000 0.210 0.000 0.997 148 F CB 1.258 40.318 39.000 0.099 0.000 1.130 148 F HN 0.447 nan 8.300 nan 0.000 0.454 149 N N 3.502 122.400 118.700 0.331 0.000 2.470 149 N HA 0.068 4.825 4.740 0.029 0.000 0.268 149 N C -1.821 173.917 175.510 0.380 0.000 1.136 149 N CA 0.203 53.375 53.050 0.204 0.000 0.961 149 N CB 0.605 39.061 38.487 -0.051 0.000 1.067 149 N HN 0.682 nan 8.380 nan 0.000 0.468 150 Y N 2.998 123.379 120.300 0.135 0.000 2.399 150 Y HA 0.170 4.737 4.550 0.029 0.000 0.327 150 Y C -0.364 175.563 175.900 0.045 0.000 1.111 150 Y CA -0.637 57.494 58.100 0.052 0.000 1.047 150 Y CB 0.924 39.430 38.460 0.077 0.000 1.259 150 Y HN 0.673 nan 8.280 nan 0.000 0.434 151 K N 4.646 124.771 120.400 -0.458 0.000 3.156 151 K HA -0.224 4.113 4.320 0.029 0.000 0.266 151 K C 0.835 177.361 176.600 -0.123 0.000 0.966 151 K CA 1.198 57.278 56.287 -0.345 0.000 0.719 151 K CB -1.550 30.710 32.500 -0.399 0.000 1.333 151 K HN 1.474 nan 8.250 nan 0.000 0.468 152 G N -0.546 108.202 108.800 -0.087 0.000 2.162 152 G HA2 -0.311 3.666 3.960 0.029 0.000 0.260 152 G HA3 -0.311 3.666 3.960 0.029 0.000 0.260 152 G C -0.171 174.720 174.900 -0.014 0.000 0.976 152 G CA 0.716 45.785 45.100 -0.051 0.000 0.655 152 G HN 0.226 nan 8.290 nan 0.000 0.533 153 K N 0.177 120.596 120.400 0.032 0.000 2.375 153 K HA 0.381 4.719 4.320 0.029 0.000 0.249 153 K C -0.757 175.899 176.600 0.093 0.000 0.942 153 K CA -0.956 55.371 56.287 0.066 0.000 0.806 153 K CB 1.236 33.803 32.500 0.110 0.000 1.227 153 K HN 0.102 nan 8.250 nan 0.000 0.430 154 N N 1.724 120.460 118.700 0.059 0.000 2.437 154 N HA 0.151 4.908 4.740 0.029 0.000 0.243 154 N C -0.543 175.080 175.510 0.189 0.000 1.041 154 N CA -0.242 52.859 53.050 0.085 0.000 0.940 154 N CB 1.046 39.547 38.487 0.023 0.000 1.133 154 N HN 0.160 nan 8.380 nan 0.000 0.506 155 V N 3.378 123.466 119.914 0.291 0.000 2.383 155 V HA 0.273 4.411 4.120 0.029 0.000 0.275 155 V C 0.385 176.747 176.094 0.448 0.000 1.036 155 V CA -0.799 61.689 62.300 0.313 0.000 0.889 155 V CB 0.946 32.931 31.823 0.271 0.000 0.985 155 V HN 0.374 nan 8.190 nan 0.000 0.459 156 L N 5.144 126.543 121.223 0.294 0.000 2.326 156 L HA 0.435 4.793 4.340 0.029 0.000 0.278 156 L C 0.221 177.063 176.870 -0.047 0.000 1.092 156 L CA 0.047 55.028 54.840 0.234 0.000 0.810 156 L CB 1.009 43.159 42.059 0.152 0.000 1.153 156 L HN 0.548 nan 8.230 nan 0.000 0.439 157 I N 2.822 123.195 120.570 -0.329 0.000 2.815 157 I HA -0.126 4.062 4.170 0.029 0.000 0.291 157 I C 0.980 176.744 176.117 -0.588 0.000 1.209 157 I CA 0.223 60.830 61.300 -1.155 0.000 1.431 157 I CB 0.521 37.927 38.000 -0.989 0.000 1.351 157 I HN 0.671 nan 8.210 nan 0.000 0.585 158 N N 6.159 124.509 118.700 -0.585 0.000 2.461 158 N HA 0.026 4.784 4.740 0.029 0.000 0.188 158 N C -0.434 174.951 175.510 -0.209 0.000 1.134 158 N CA 0.616 53.493 53.050 -0.289 0.000 0.878 158 N CB 0.082 38.442 38.487 -0.213 0.000 0.972 158 N HN 0.524 nan 8.380 nan 0.000 0.456 159 K N 0.692 120.945 120.400 -0.245 0.000 2.138 159 K HA 0.217 4.554 4.320 0.029 0.000 0.263 159 K C -0.943 175.599 176.600 -0.098 0.000 0.965 159 K CA -0.572 55.636 56.287 -0.132 0.000 0.868 159 K CB 1.176 33.624 32.500 -0.087 0.000 1.083 159 K HN -0.131 nan 8.250 nan 0.000 0.443 160 D N 2.435 122.800 120.400 -0.059 0.000 2.336 160 D HA 0.180 4.837 4.640 0.029 0.000 0.249 160 D C -0.741 175.547 176.300 -0.019 0.000 1.213 160 D CA 0.055 54.028 54.000 -0.045 0.000 0.870 160 D CB 0.380 41.159 40.800 -0.034 0.000 1.076 160 D HN 0.204 nan 8.370 nan 0.000 0.483 161 I N 2.678 123.242 120.570 -0.011 0.000 2.355 161 I HA 0.308 4.496 4.170 0.029 0.000 0.288 161 I C 0.356 176.483 176.117 0.017 0.000 0.999 161 I CA -0.940 60.376 61.300 0.026 0.000 1.163 161 I CB 1.469 39.518 38.000 0.083 0.000 1.316 161 I HN 0.124 nan 8.210 nan 0.000 0.454 162 R N 4.439 124.949 120.500 0.017 0.000 2.438 162 R HA 0.290 4.647 4.340 0.029 0.000 0.287 162 R C 0.153 176.478 176.300 0.041 0.000 1.077 162 R CA -0.128 55.980 56.100 0.013 0.000 1.034 162 R CB 0.853 31.155 30.300 0.003 0.000 0.993 162 R HN 0.812 nan 8.270 nan 0.000 0.459 163 S N 3.489 119.220 115.700 0.052 0.000 2.632 163 S HA 0.334 4.822 4.470 0.029 0.000 0.271 163 S C -0.431 174.212 174.600 0.072 0.000 1.260 163 S CA -0.958 57.311 58.200 0.114 0.000 1.010 163 S CB 1.357 64.618 63.200 0.101 0.000 0.965 163 S HN 0.420 nan 8.310 nan 0.000 0.534 164 K N 1.647 122.093 120.400 0.077 0.000 2.270 164 K HA 0.173 4.511 4.320 0.029 0.000 0.276 164 K C -0.061 176.599 176.600 0.099 0.000 1.023 164 K CA -0.139 56.115 56.287 -0.055 0.000 0.955 164 K CB 0.687 32.894 32.500 -0.488 0.000 0.975 164 K HN 0.890 nan 8.250 nan 0.000 0.471 165 D N -0.781 119.674 120.400 0.091 0.000 2.520 165 D HA -0.036 4.621 4.640 0.029 0.000 0.223 165 D C 0.084 176.460 176.300 0.127 0.000 1.186 165 D CA -0.215 53.852 54.000 0.112 0.000 0.821 165 D CB -0.017 40.810 40.800 0.046 0.000 1.072 165 D HN 0.467 nan 8.370 nan 0.000 0.518 166 D N 0.927 121.434 120.400 0.179 0.000 2.398 166 D HA 0.058 4.716 4.640 0.029 0.000 0.264 166 D C 0.611 176.968 176.300 0.096 0.000 1.263 166 D CA -0.266 53.826 54.000 0.153 0.000 1.037 166 D CB 0.442 41.407 40.800 0.275 0.000 1.101 166 D HN -0.090 nan 8.370 nan 0.000 0.551 167 E N -1.691 118.407 120.200 -0.171 0.000 2.479 167 E HA 0.192 4.560 4.350 0.029 0.000 0.193 167 E C -0.468 175.990 176.600 -0.236 0.000 1.049 167 E CA -0.044 56.198 56.400 -0.264 0.000 0.870 167 E CB -0.266 29.153 29.700 -0.469 0.000 0.944 167 E HN 0.251 nan 8.360 nan 0.000 0.492 168 F N 0.314 120.372 119.950 0.179 0.000 2.457 168 F HA 0.362 4.906 4.527 0.029 0.000 0.330 168 F C 0.925 176.633 175.800 -0.153 0.000 1.069 168 F CA -1.332 56.700 58.000 0.052 0.000 1.009 168 F CB 0.804 39.794 39.000 -0.018 0.000 1.276 168 F HN -0.384 nan 8.300 nan 0.000 0.492 169 T N 1.916 116.496 114.554 0.043 0.000 2.814 169 T HA 0.208 4.575 4.350 0.029 0.000 0.297 169 T C -0.569 174.039 174.700 -0.153 0.000 0.956 169 T CA -0.061 62.026 62.100 -0.022 0.000 1.123 169 T CB -0.266 68.641 68.868 0.066 0.000 0.902 169 T HN 0.311 nan 8.240 nan 0.000 0.528 170 H N 1.771 120.931 119.070 0.150 0.000 2.690 170 H HA 0.432 5.006 4.556 0.030 0.000 0.368 170 H C -0.680 174.458 175.328 -0.316 0.000 1.150 170 H CA -0.890 55.104 56.048 -0.090 0.000 1.174 170 H CB 2.050 31.723 29.762 -0.148 0.000 1.684 170 H HN 0.343 nan 8.280 nan 0.000 0.538 171 L N 2.887 123.700 121.223 -0.683 0.000 2.275 171 L HA 0.278 4.636 4.340 0.029 0.000 0.288 171 L C -1.307 175.159 176.870 -0.672 0.000 1.046 171 L CA -0.237 54.239 54.840 -0.607 0.000 0.805 171 L CB 0.110 41.681 42.059 -0.813 0.000 1.193 171 L HN 0.412 nan 8.230 nan 0.000 0.426 172 Y N 2.796 122.846 120.300 -0.417 0.000 2.364 172 Y HA 0.629 5.195 4.550 0.028 0.000 0.340 172 Y C 0.021 175.893 175.900 -0.046 0.000 0.975 172 Y CA -0.587 57.326 58.100 -0.313 0.000 1.089 172 Y CB 2.181 40.233 38.460 -0.680 0.000 1.192 172 Y HN 0.509 nan 8.280 nan 0.000 0.454 173 T N 4.845 119.579 114.554 0.299 0.000 2.928 173 T HA 0.449 4.817 4.350 0.029 0.000 0.296 173 T C -1.599 173.086 174.700 -0.025 0.000 1.000 173 T CA -0.566 61.633 62.100 0.166 0.000 0.989 173 T CB 1.206 70.093 68.868 0.031 0.000 1.005 173 T HN 0.392 nan 8.240 nan 0.000 0.442 174 L N 4.326 125.322 121.223 -0.378 0.000 2.333 174 L HA 0.761 5.119 4.340 0.029 0.000 0.280 174 L C -1.469 175.312 176.870 -0.147 0.000 1.004 174 L CA -0.583 53.925 54.840 -0.555 0.000 0.820 174 L CB 0.895 42.198 42.059 -1.259 0.000 1.247 174 L HN 0.655 nan 8.230 nan 0.000 0.416 175 I N 5.497 126.064 120.570 -0.005 0.000 2.406 175 I HA 0.517 4.704 4.170 0.029 0.000 0.290 175 I C -0.935 175.281 176.117 0.165 0.000 0.999 175 I CA -0.688 60.655 61.300 0.071 0.000 1.124 175 I CB 1.983 40.017 38.000 0.057 0.000 1.289 175 I HN 0.287 nan 8.210 nan 0.000 0.441 176 V N 6.740 126.761 119.914 0.179 0.000 2.443 176 V HA 0.508 4.646 4.120 0.029 0.000 0.293 176 V C -0.101 176.084 176.094 0.152 0.000 1.021 176 V CA -0.738 61.708 62.300 0.242 0.000 0.848 176 V CB 1.512 33.555 31.823 0.366 0.000 0.998 176 V HN 0.659 nan 8.190 nan 0.000 0.424 177 R N 5.445 125.976 120.500 0.053 0.000 2.668 177 R HA 0.459 4.817 4.340 0.029 0.000 0.279 177 R C -1.976 174.092 176.300 -0.387 0.000 0.976 177 R CA -1.965 54.087 56.100 -0.080 0.000 0.978 177 R CB 1.699 31.966 30.300 -0.055 0.000 1.133 177 R HN 0.372 nan 8.270 nan 0.000 0.484 178 P HA -0.075 nan 4.420 nan 0.000 0.242 178 P C -0.312 176.560 177.300 -0.713 0.000 1.197 178 P CA 0.830 63.229 63.100 -1.168 0.000 0.765 178 P CB 0.112 31.520 31.700 -0.485 0.000 0.936 179 D N -1.441 118.732 120.400 -0.378 0.000 2.358 179 D HA -0.009 4.649 4.640 0.029 0.000 0.224 179 D C 0.267 176.478 176.300 -0.148 0.000 1.123 179 D CA -0.722 53.159 54.000 -0.199 0.000 0.833 179 D CB -1.082 39.654 40.800 -0.106 0.000 0.946 179 D HN -0.143 nan 8.370 nan 0.000 0.505 180 N N 0.188 118.757 118.700 -0.219 0.000 2.741 180 N HA -0.151 4.607 4.740 0.029 0.000 0.250 180 N C -0.447 175.075 175.510 0.019 0.000 1.115 180 N CA 1.415 54.414 53.050 -0.085 0.000 0.724 180 N CB -1.853 36.607 38.487 -0.045 0.000 1.090 180 N HN 0.679 nan 8.380 nan 0.000 0.558 181 T N -2.130 112.438 114.554 0.023 0.000 2.944 181 T HA 0.715 5.083 4.350 0.029 0.000 0.284 181 T C -0.156 174.669 174.700 0.209 0.000 1.010 181 T CA -0.651 61.516 62.100 0.111 0.000 1.025 181 T CB 2.236 71.115 68.868 0.019 0.000 1.079 181 T HN 0.260 nan 8.240 nan 0.000 0.516 182 Y N -1.483 118.890 120.300 0.121 0.000 2.615 182 Y HA 0.834 5.401 4.550 0.029 0.000 0.341 182 Y C -1.008 174.975 175.900 0.139 0.000 1.089 182 Y CA -1.369 56.829 58.100 0.163 0.000 1.049 182 Y CB 1.639 40.283 38.460 0.308 0.000 1.296 182 Y HN 0.933 nan 8.280 nan 0.000 0.470 183 E N 1.476 121.713 120.200 0.061 0.000 2.321 183 E HA 0.623 4.991 4.350 0.029 0.000 0.278 183 E C -2.163 174.511 176.600 0.123 0.000 0.902 183 E CA -0.931 55.442 56.400 -0.045 0.000 0.758 183 E CB 2.694 32.365 29.700 -0.049 0.000 1.213 183 E HN 0.680 nan 8.360 nan 0.000 0.426 184 V N 4.042 124.044 119.914 0.147 0.000 2.417 184 V HA 0.449 4.587 4.120 0.029 0.000 0.291 184 V C -0.421 175.731 176.094 0.097 0.000 1.024 184 V CA -0.659 61.750 62.300 0.181 0.000 0.861 184 V CB 1.507 33.532 31.823 0.337 0.000 0.985 184 V HN 0.575 nan 8.190 nan 0.000 0.436 185 K N 5.203 125.644 120.400 0.068 0.000 2.259 185 K HA 0.750 5.088 4.320 0.029 0.000 0.252 185 K C -1.271 175.265 176.600 -0.108 0.000 0.936 185 K CA -0.608 55.660 56.287 -0.032 0.000 0.810 185 K CB 2.679 35.136 32.500 -0.070 0.000 1.143 185 K HN 0.499 nan 8.250 nan 0.000 0.427 186 I N 2.109 122.544 120.570 -0.225 0.000 2.465 186 I HA 0.133 4.320 4.170 0.029 0.000 0.291 186 I C -0.627 175.191 176.117 -0.498 0.000 1.014 186 I CA -0.605 60.417 61.300 -0.464 0.000 1.093 186 I CB 1.792 39.515 38.000 -0.463 0.000 1.267 186 I HN 0.664 nan 8.210 nan 0.000 0.431 187 D N 4.514 124.451 120.400 -0.773 0.000 2.708 187 D HA -0.230 4.427 4.640 0.029 0.000 0.236 187 D C 0.323 176.108 176.300 -0.859 0.000 1.146 187 D CA 0.848 54.131 54.000 -1.195 0.000 0.662 187 D CB -1.063 39.307 40.800 -0.717 0.000 1.059 187 D HN 0.779 nan 8.370 nan 0.000 0.428 188 N N -1.365 116.988 118.700 -0.578 0.000 2.741 188 N HA -0.232 4.526 4.740 0.029 0.000 0.251 188 N C -0.854 174.564 175.510 -0.153 0.000 1.112 188 N CA 1.408 54.294 53.050 -0.273 0.000 0.750 188 N CB -0.849 37.546 38.487 -0.153 0.000 1.119 188 N HN 0.480 nan 8.380 nan 0.000 0.561 189 S N -0.312 115.287 115.700 -0.168 0.000 2.557 189 S HA 0.318 4.806 4.470 0.029 0.000 0.291 189 S C -0.462 174.088 174.600 -0.083 0.000 1.116 189 S CA -0.589 57.553 58.200 -0.095 0.000 0.992 189 S CB 1.592 64.746 63.200 -0.076 0.000 1.028 189 S HN 0.254 nan 8.310 nan 0.000 0.484 190 Q N 3.173 122.941 119.800 -0.053 0.000 2.269 190 Q HA 0.117 4.475 4.340 0.029 0.000 0.300 190 Q C 0.853 176.834 176.000 -0.031 0.000 1.070 190 Q CA 0.411 56.191 55.803 -0.038 0.000 0.957 190 Q CB 0.613 29.329 28.738 -0.036 0.000 1.131 190 Q HN 0.785 nan 8.270 nan 0.000 0.377 191 V N -0.005 119.902 119.914 -0.012 0.000 3.572 191 V HA 0.424 4.562 4.120 0.029 0.000 0.260 191 V C -0.090 176.019 176.094 0.024 0.000 1.324 191 V CA 0.254 62.555 62.300 0.001 0.000 1.068 191 V CB 0.924 32.748 31.823 0.002 0.000 0.837 191 V HN 0.668 nan 8.190 nan 0.000 0.450 192 E N -0.312 119.911 120.200 0.038 0.000 2.390 192 E HA 0.732 5.099 4.350 0.029 0.000 0.280 192 E C -1.194 175.371 176.600 -0.059 0.000 0.992 192 E CA 0.189 56.617 56.400 0.047 0.000 0.790 192 E CB 2.324 32.115 29.700 0.153 0.000 1.248 192 E HN 0.313 nan 8.360 nan 0.000 0.447 193 S N 1.147 116.730 115.700 -0.194 0.000 2.552 193 S HA 0.894 5.382 4.470 0.029 0.000 0.272 193 S C -0.828 173.492 174.600 -0.467 0.000 1.150 193 S CA 0.278 58.189 58.200 -0.480 0.000 0.849 193 S CB 1.035 64.093 63.200 -0.235 0.000 1.113 193 S HN 1.072 nan 8.310 nan 0.000 0.458 194 G N 1.491 109.912 108.800 -0.633 0.000 2.336 194 G HA2 0.463 4.440 3.960 0.029 0.000 0.286 194 G HA3 0.463 4.440 3.960 0.029 0.000 0.286 194 G C -0.972 174.012 174.900 0.141 0.000 1.269 194 G CA 0.172 45.220 45.100 -0.087 0.000 0.873 194 G HN 1.602 nan 8.290 nan 0.000 0.494 195 S N -0.759 115.135 115.700 0.324 0.000 2.537 195 S HA 0.606 5.094 4.470 0.029 0.000 0.301 195 S C 1.427 176.316 174.600 0.482 0.000 1.092 195 S CA -0.531 57.873 58.200 0.341 0.000 1.048 195 S CB 1.560 64.864 63.200 0.173 0.000 1.053 195 S HN 0.737 nan 8.310 nan 0.000 0.501 196 L N 1.448 122.881 121.223 0.349 0.000 2.079 196 L HA -0.130 4.227 4.340 0.029 0.000 0.210 196 L C 2.470 179.598 176.870 0.429 0.000 1.081 196 L CA 1.652 56.654 54.840 0.270 0.000 0.752 196 L CB -0.800 41.129 42.059 -0.217 0.000 0.896 196 L HN 0.729 nan 8.230 nan 0.000 0.433 197 E N 0.057 120.411 120.200 0.257 0.000 2.153 197 E HA -0.200 4.168 4.350 0.029 0.000 0.194 197 E C 1.748 178.481 176.600 0.221 0.000 0.988 197 E CA 1.272 57.810 56.400 0.230 0.000 0.811 197 E CB -0.079 29.693 29.700 0.120 0.000 0.746 197 E HN 0.445 nan 8.360 nan 0.000 0.466 198 D N 0.031 120.566 120.400 0.225 0.000 2.240 198 D HA -0.051 4.607 4.640 0.029 0.000 0.206 198 D C 0.752 177.137 176.300 0.142 0.000 0.963 198 D CA 0.810 54.907 54.000 0.163 0.000 0.863 198 D CB 0.044 40.931 40.800 0.144 0.000 0.973 198 D HN 0.087 nan 8.370 nan 0.000 0.501 199 D N -1.206 119.332 120.400 0.229 0.000 2.369 199 D HA 0.055 4.713 4.640 0.029 0.000 0.211 199 D C 0.261 176.383 176.300 -0.295 0.000 1.077 199 D CA 0.094 54.086 54.000 -0.015 0.000 0.842 199 D CB 0.691 41.469 40.800 -0.036 0.000 0.947 199 D HN 0.227 nan 8.370 nan 0.000 0.509 200 W N 0.675 121.837 121.300 -0.230 0.000 2.962 200 W HA 0.275 4.952 4.660 0.028 0.000 0.341 200 W C -0.608 175.602 176.519 -0.514 0.000 1.155 200 W CA -0.749 56.288 57.345 -0.514 0.000 1.165 200 W CB 1.369 30.115 29.460 -1.191 0.000 1.435 200 W HN -0.327 nan 8.180 nan 0.000 0.546 201 D N 2.634 122.903 120.400 -0.220 0.000 2.563 201 D HA 0.160 4.818 4.640 0.029 0.000 0.222 201 D C 0.731 176.964 176.300 -0.111 0.000 1.145 201 D CA 0.062 53.993 54.000 -0.115 0.000 1.001 201 D CB -0.067 40.712 40.800 -0.035 0.000 1.049 201 D HN 0.139 nan 8.370 nan 0.000 0.515 202 F N 1.132 121.116 119.950 0.057 0.000 2.220 202 F HA 0.013 4.558 4.527 0.029 0.000 0.290 202 F C 2.282 178.120 175.800 0.063 0.000 1.080 202 F CA -0.128 57.846 58.000 -0.044 0.000 1.318 202 F CB -0.421 38.320 39.000 -0.432 0.000 1.063 202 F HN 0.177 nan 8.300 nan 0.000 0.498 302 D N 1.698 122.101 120.400 0.006 0.000 2.374 302 D HA 0.409 5.067 4.640 0.029 0.000 0.240 302 D C 1.265 177.545 176.300 -0.034 0.000 1.229 302 D CA 0.037 54.031 54.000 -0.010 0.000 0.895 302 D CB 1.387 42.192 40.800 0.008 0.000 1.046 302 D HN 0.358 nan 8.370 nan 0.000 0.498 303 A N 4.357 127.174 122.820 -0.005 0.000 2.168 303 A HA -0.098 4.239 4.320 0.029 0.000 0.215 303 A C 1.319 178.952 177.584 0.082 0.000 1.152 303 A CA 0.557 52.610 52.037 0.027 0.000 0.716 303 A CB -0.009 19.012 19.000 0.035 0.000 0.794 303 A HN 0.526 nan 8.150 nan 0.000 0.465 304 N N -0.341 118.352 118.700 -0.012 0.000 2.238 304 N HA 0.214 4.972 4.740 0.029 0.000 0.222 304 N C 0.977 176.305 175.510 -0.303 0.000 1.133 304 N CA 0.003 52.978 53.050 -0.124 0.000 0.854 304 N CB 0.183 38.572 38.487 -0.163 0.000 1.041 304 N HN 0.488 nan 8.380 nan 0.000 0.510 305 I N 0.585 120.992 120.570 -0.273 0.000 2.264 305 I HA -0.327 3.861 4.170 0.029 0.000 0.248 305 I C 2.307 178.059 176.117 -0.608 0.000 1.111 305 I CA 1.344 62.311 61.300 -0.554 0.000 1.382 305 I CB -0.309 37.143 38.000 -0.914 0.000 1.060 305 I HN 0.200 nan 8.210 nan 0.000 0.418 306 Y N 1.582 121.617 120.300 -0.442 0.000 2.352 306 Y HA 0.237 4.804 4.550 0.029 0.000 0.292 306 Y C 1.271 177.120 175.900 -0.085 0.000 1.136 306 Y CA -0.067 57.871 58.100 -0.270 0.000 1.227 306 Y CB -0.982 37.398 38.460 -0.133 0.000 0.991 306 Y HN 0.017 nan 8.280 nan 0.000 0.545 307 A N 0.449 122.559 122.820 -1.183 0.000 2.328 307 A HA 0.501 4.838 4.320 0.029 0.000 0.284 307 A C -1.567 175.597 177.584 -0.700 0.000 1.160 307 A CA -0.342 51.135 52.037 -0.935 0.000 0.818 307 A CB -0.342 18.044 19.000 -1.022 0.000 1.087 307 A HN 0.438 nan 8.150 nan 0.000 0.504 308 Y N 0.450 120.609 120.300 -0.236 0.000 2.446 308 Y HA 0.252 4.820 4.550 0.031 0.000 0.345 308 Y C 0.963 176.652 175.900 -0.352 0.000 0.984 308 Y CA -0.682 57.210 58.100 -0.346 0.000 1.058 308 Y CB 2.026 40.120 38.460 -0.610 0.000 1.220 308 Y HN 0.775 nan 8.280 nan 0.000 0.455 309 D N 0.581 120.868 120.400 -0.189 0.000 2.224 309 D HA -0.058 4.599 4.640 0.029 0.000 0.205 309 D C 0.058 176.233 176.300 -0.208 0.000 0.965 309 D CA 1.234 55.131 54.000 -0.170 0.000 0.852 309 D CB 0.397 41.111 40.800 -0.142 0.000 0.947 309 D HN 0.455 nan 8.370 nan 0.000 0.494 310 S N -0.932 114.558 115.700 -0.351 0.000 2.547 310 S HA 0.563 5.050 4.470 0.029 0.000 0.270 310 S C -1.209 172.945 174.600 -0.744 0.000 1.150 310 S CA -0.956 56.995 58.200 -0.415 0.000 0.850 310 S CB 1.144 64.199 63.200 -0.242 0.000 1.118 310 S HN -0.090 nan 8.310 nan 0.000 0.461 311 F N 0.866 120.526 119.950 -0.484 0.000 2.529 311 F HA 0.843 5.388 4.527 0.029 0.000 0.320 311 F C 0.828 176.452 175.800 -0.295 0.000 1.118 311 F CA -0.344 57.418 58.000 -0.396 0.000 0.915 311 F CB 2.399 41.047 39.000 -0.588 0.000 1.161 311 F HN 0.970 nan 8.300 nan 0.000 0.445 312 A N 1.571 124.225 122.820 -0.277 0.000 2.425 312 A HA 0.610 4.948 4.320 0.029 0.000 0.201 312 A C -0.645 176.156 177.584 -1.305 0.000 1.431 312 A CA 0.086 51.668 52.037 -0.757 0.000 1.066 312 A CB 0.510 19.278 19.000 -0.387 0.000 1.318 312 A HN 0.425 nan 8.150 nan 0.000 0.534 313 V N 0.623 120.097 119.914 -0.733 0.000 2.808 313 V HA 0.483 4.621 4.120 0.029 0.000 0.308 313 V C -1.021 175.092 176.094 0.031 0.000 1.099 313 V CA -0.474 61.549 62.300 -0.462 0.000 0.920 313 V CB 1.985 33.644 31.823 -0.272 0.000 1.014 313 V HN 0.427 nan 8.190 nan 0.000 0.425 314 L N 3.255 124.457 121.223 -0.034 0.000 2.307 314 L HA 0.979 5.336 4.340 0.029 0.000 0.284 314 L C 0.234 177.087 176.870 -0.027 0.000 1.023 314 L CA 0.126 54.973 54.840 0.012 0.000 0.810 314 L CB 1.467 43.430 42.059 -0.160 0.000 1.231 314 L HN 0.828 nan 8.230 nan 0.000 0.423 315 G N 4.960 113.863 108.800 0.172 0.000 2.571 315 G HA2 0.583 4.561 3.960 0.029 0.000 0.304 315 G HA3 0.583 4.561 3.960 0.029 0.000 0.304 315 G C -1.586 173.361 174.900 0.079 0.000 1.314 315 G CA -0.677 44.542 45.100 0.199 0.000 0.975 315 G HN 0.541 nan 8.290 nan 0.000 0.485 316 L N 1.856 123.085 121.223 0.011 0.000 2.264 316 L HA 0.335 4.693 4.340 0.029 0.000 0.287 316 L C -0.779 176.112 176.870 0.034 0.000 1.039 316 L CA -0.643 54.136 54.840 -0.102 0.000 0.829 316 L CB 1.504 43.383 42.059 -0.301 0.000 1.211 316 L HN 0.547 nan 8.230 nan 0.000 0.427 317 D N 5.340 125.764 120.400 0.040 0.000 2.461 317 D HA 0.571 5.228 4.640 0.029 0.000 0.240 317 D C -1.001 175.366 176.300 0.112 0.000 1.094 317 D CA -0.106 53.971 54.000 0.129 0.000 0.868 317 D CB 0.685 41.594 40.800 0.180 0.000 1.062 317 D HN 0.245 nan 8.370 nan 0.000 0.530 318 L N 2.328 123.673 121.223 0.204 0.000 2.371 318 L HA 0.596 4.954 4.340 0.029 0.000 0.262 318 L C -0.780 176.340 176.870 0.416 0.000 1.006 318 L CA -1.175 53.766 54.840 0.169 0.000 0.818 318 L CB 2.256 44.334 42.059 0.032 0.000 1.354 318 L HN 0.400 nan 8.230 nan 0.000 0.415 319 W N 2.516 123.888 121.300 0.119 0.000 2.573 319 W HA 0.553 5.235 4.660 0.037 0.000 0.326 319 W C -1.662 174.838 176.519 -0.031 0.000 1.049 319 W CA -0.325 56.959 57.345 -0.102 0.000 1.220 319 W CB 2.039 31.324 29.460 -0.290 0.000 1.373 319 W HN 0.570 nan 8.180 nan 0.000 0.507 320 Q N 3.685 122.892 119.800 -0.988 0.000 2.315 320 Q HA 0.198 4.556 4.340 0.029 0.000 0.273 320 Q C 0.188 175.567 176.000 -1.035 0.000 1.053 320 Q CA -0.597 54.758 55.803 -0.747 0.000 0.817 320 Q CB 3.157 31.684 28.738 -0.350 0.000 1.326 320 Q HN 0.368 nan 8.270 nan 0.000 0.423 321 V N 1.651 121.227 119.914 -0.564 0.000 2.325 321 V HA -0.057 4.081 4.120 0.029 0.000 0.229 321 V C 0.587 176.540 176.094 -0.234 0.000 1.062 321 V CA 1.009 63.121 62.300 -0.315 0.000 1.039 321 V CB -0.092 31.701 31.823 -0.050 0.000 0.667 321 V HN 0.615 nan 8.190 nan 0.000 0.474 322 K N 1.863 122.170 120.400 -0.155 0.000 2.310 322 K HA 0.186 4.524 4.320 0.029 0.000 0.290 322 K C 0.298 176.814 176.600 -0.141 0.000 1.077 322 K CA -0.028 56.186 56.287 -0.122 0.000 0.922 322 K CB 0.480 32.929 32.500 -0.084 0.000 1.057 322 K HN 0.621 nan 8.250 nan 0.000 0.479 323 S N 2.585 118.204 115.700 -0.133 0.000 2.641 323 S HA 0.581 5.068 4.470 0.029 0.000 0.261 323 S C 0.986 175.518 174.600 -0.113 0.000 1.257 323 S CA 0.004 58.121 58.200 -0.139 0.000 0.983 323 S CB 1.335 64.473 63.200 -0.104 0.000 0.990 323 S HN 0.914 nan 8.310 nan 0.000 0.572 324 G N -0.763 107.959 108.800 -0.130 0.000 2.227 324 G HA2 -0.111 3.867 3.960 0.029 0.000 0.168 324 G HA3 -0.111 3.867 3.960 0.029 0.000 0.168 324 G C 0.042 174.862 174.900 -0.133 0.000 1.006 324 G CA -0.154 44.879 45.100 -0.113 0.000 0.684 324 G HN 0.962 nan 8.290 nan 0.000 0.489 325 T N 1.665 116.134 114.554 -0.142 0.000 2.928 325 T HA 0.491 4.859 4.350 0.029 0.000 0.305 325 T C 0.586 175.081 174.700 -0.341 0.000 1.035 325 T CA 0.580 62.536 62.100 -0.240 0.000 1.145 325 T CB 1.122 69.845 68.868 -0.241 0.000 0.963 325 T HN 0.323 nan 8.240 nan 0.000 0.545 326 I N 3.247 123.549 120.570 -0.447 0.000 2.406 326 I HA 0.432 4.620 4.170 0.029 0.000 0.290 326 I C -0.708 175.119 176.117 -0.484 0.000 0.999 326 I CA -0.772 60.315 61.300 -0.355 0.000 1.124 326 I CB 1.239 39.084 38.000 -0.259 0.000 1.289 326 I HN 0.485 nan 8.210 nan 0.000 0.441 327 F N 3.935 123.803 119.950 -0.136 0.000 2.443 327 F HA 0.557 5.097 4.527 0.023 0.000 0.335 327 F C 0.117 175.868 175.800 -0.081 0.000 1.104 327 F CA -0.317 57.626 58.000 -0.095 0.000 1.013 327 F CB 1.403 40.411 39.000 0.014 0.000 1.136 327 F HN 0.377 nan 8.300 nan 0.000 0.470 328 D N 0.150 120.570 120.400 0.033 0.000 2.615 328 D HA 0.267 4.925 4.640 0.029 0.000 0.267 328 D C -1.008 175.295 176.300 0.005 0.000 1.236 328 D CA -0.927 53.166 54.000 0.155 0.000 0.839 328 D CB 1.345 42.207 40.800 0.103 0.000 1.380 328 D HN 0.584 nan 8.370 nan 0.000 0.433 329 N N -0.001 118.808 118.700 0.182 0.000 2.740 329 N HA -0.226 4.531 4.740 0.029 0.000 0.248 329 N C -0.789 174.909 175.510 0.313 0.000 1.062 329 N CA 0.260 53.440 53.050 0.216 0.000 0.704 329 N CB -1.406 37.115 38.487 0.056 0.000 0.968 329 N HN 0.172 nan 8.380 nan 0.000 0.547 330 F N 0.561 120.740 119.950 0.382 0.000 2.529 330 F HA 0.324 4.866 4.527 0.024 0.000 0.365 330 F C 0.684 176.643 175.800 0.265 0.000 1.102 330 F CA -0.089 58.160 58.000 0.415 0.000 1.271 330 F CB 0.545 39.836 39.000 0.485 0.000 1.120 330 F HN 0.075 nan 8.300 nan 0.000 0.579 331 L N 5.482 126.984 121.223 0.466 0.000 2.470 331 L HA 0.621 4.978 4.340 0.029 0.000 0.268 331 L C -1.313 175.704 176.870 0.246 0.000 0.964 331 L CA -0.430 54.535 54.840 0.210 0.000 0.839 331 L CB 1.564 43.683 42.059 0.101 0.000 1.276 331 L HN 0.458 nan 8.230 nan 0.000 0.403 332 I N 4.091 124.751 120.570 0.149 0.000 2.418 332 I HA 0.649 4.836 4.170 0.029 0.000 0.287 332 I C -0.260 175.874 176.117 0.027 0.000 1.008 332 I CA -0.334 61.030 61.300 0.108 0.000 1.104 332 I CB 2.010 40.024 38.000 0.024 0.000 1.264 332 I HN 0.662 nan 8.210 nan 0.000 0.438 333 T N 2.692 117.268 114.554 0.037 0.000 2.792 333 T HA 0.240 4.608 4.350 0.029 0.000 0.303 333 T C -0.175 174.515 174.700 -0.017 0.000 1.310 333 T CA -0.622 61.400 62.100 -0.131 0.000 1.007 333 T CB 1.419 70.246 68.868 -0.068 0.000 1.335 333 T HN 0.719 nan 8.240 nan 0.000 0.504 334 N N 1.138 119.763 118.700 -0.125 0.000 2.230 334 N HA 0.163 4.920 4.740 0.029 0.000 0.202 334 N C -0.577 174.943 175.510 0.016 0.000 1.119 334 N CA -0.157 52.908 53.050 0.025 0.000 0.851 334 N CB 0.408 38.917 38.487 0.037 0.000 0.990 334 N HN 0.493 nan 8.380 nan 0.000 0.497 335 D N 0.619 121.025 120.400 0.011 0.000 2.469 335 D HA 0.190 4.848 4.640 0.029 0.000 0.251 335 D C 0.281 176.631 176.300 0.083 0.000 1.173 335 D CA -0.286 53.740 54.000 0.043 0.000 0.882 335 D CB 1.549 42.369 40.800 0.033 0.000 1.129 335 D HN 0.029 nan 8.370 nan 0.000 0.549 336 E N 1.936 122.173 120.200 0.062 0.000 2.085 336 E HA -0.190 4.177 4.350 0.029 0.000 0.194 336 E C 1.729 178.361 176.600 0.053 0.000 0.994 336 E CA 1.293 57.725 56.400 0.052 0.000 0.801 336 E CB 0.208 29.930 29.700 0.036 0.000 0.743 336 E HN 0.581 nan 8.360 nan 0.000 0.453 337 A N 0.641 123.499 122.820 0.063 0.000 1.902 337 A HA -0.215 4.123 4.320 0.029 0.000 0.217 337 A C 2.006 179.642 177.584 0.086 0.000 1.181 337 A CA 1.343 53.418 52.037 0.063 0.000 0.623 337 A CB -0.783 18.255 19.000 0.063 0.000 0.818 337 A HN 0.427 nan 8.150 nan 0.000 0.443 338 Y N 0.432 120.740 120.300 0.012 0.000 2.145 338 Y HA -0.089 4.478 4.550 0.029 0.000 0.286 338 Y C 2.668 178.610 175.900 0.070 0.000 1.145 338 Y CA 1.471 59.582 58.100 0.019 0.000 1.148 338 Y CB -0.337 38.102 38.460 -0.035 0.000 0.981 338 Y HN 0.324 nan 8.280 nan 0.000 0.507 339 A N 0.202 122.986 122.820 -0.060 0.000 1.908 339 A HA -0.288 4.049 4.320 0.029 0.000 0.218 339 A C 2.172 179.733 177.584 -0.039 0.000 1.181 339 A CA 2.034 54.041 52.037 -0.050 0.000 0.627 339 A CB -0.954 18.076 19.000 0.050 0.000 0.818 339 A HN 0.686 nan 8.150 nan 0.000 0.445 340 E N -0.184 119.999 120.200 -0.029 0.000 2.051 340 E HA -0.237 4.131 4.350 0.029 0.000 0.192 340 E C 1.919 178.501 176.600 -0.029 0.000 0.991 340 E CA 1.469 57.859 56.400 -0.017 0.000 0.799 340 E CB -0.142 29.557 29.700 -0.002 0.000 0.748 340 E HN 0.766 nan 8.360 nan 0.000 0.449 341 E N -0.162 119.999 120.200 -0.066 0.000 2.031 341 E HA -0.197 4.171 4.350 0.029 0.000 0.193 341 E C 1.908 178.455 176.600 -0.089 0.000 0.994 341 E CA 1.205 57.566 56.400 -0.064 0.000 0.800 341 E CB -0.308 29.367 29.700 -0.041 0.000 0.752 341 E HN 0.261 nan 8.360 nan 0.000 0.447 342 F N 1.452 121.147 119.950 -0.425 0.000 2.126 342 F HA -0.148 4.396 4.527 0.028 0.000 0.299 342 F C 2.176 177.903 175.800 -0.122 0.000 1.096 342 F CA 1.840 59.631 58.000 -0.348 0.000 1.255 342 F CB -0.726 37.950 39.000 -0.541 0.000 0.997 342 F HN -0.013 nan 8.300 nan 0.000 0.479 343 G N 0.078 108.832 108.800 -0.076 0.000 2.440 343 G HA2 -0.318 3.659 3.960 0.029 0.000 0.218 343 G HA3 -0.318 3.659 3.960 0.029 0.000 0.218 343 G C 1.585 176.523 174.900 0.064 0.000 1.154 343 G CA 1.022 46.102 45.100 -0.033 0.000 0.767 343 G HN 0.361 nan 8.290 nan 0.000 0.552 344 N N 0.842 119.569 118.700 0.045 0.000 2.188 344 N HA -0.049 4.708 4.740 0.029 0.000 0.184 344 N C 2.044 177.516 175.510 -0.063 0.000 1.018 344 N CA 0.982 54.060 53.050 0.046 0.000 0.858 344 N CB -0.264 38.243 38.487 0.033 0.000 0.989 344 N HN 0.497 nan 8.380 nan 0.000 0.426 345 E N -0.585 119.548 120.200 -0.111 0.000 2.347 345 E HA -0.030 4.338 4.350 0.029 0.000 0.196 345 E C 1.171 177.641 176.600 -0.216 0.000 1.008 345 E CA 0.711 57.028 56.400 -0.139 0.000 0.852 345 E CB 0.272 29.909 29.700 -0.105 0.000 0.783 345 E HN 0.200 nan 8.360 nan 0.000 0.505 346 T N -1.155 113.231 114.554 -0.281 0.000 3.479 346 T HA -0.023 4.344 4.350 0.029 0.000 0.197 346 T C 0.805 175.418 174.700 -0.145 0.000 0.912 346 T CA -0.013 61.900 62.100 -0.313 0.000 1.281 346 T CB -0.588 67.867 68.868 -0.689 0.000 1.588 346 T HN 0.356 nan 8.240 nan 0.000 0.389 347 W N 1.969 123.130 121.300 -0.231 0.000 2.321 347 W HA -0.001 4.675 4.660 0.027 0.000 0.306 347 W C 2.010 178.448 176.519 -0.136 0.000 1.217 347 W CA 1.886 59.134 57.345 -0.161 0.000 1.257 347 W CB -0.821 28.552 29.460 -0.146 0.000 1.145 347 W HN 0.418 nan 8.180 nan 0.000 0.509 348 G N 0.011 108.606 108.800 -0.341 0.000 2.448 348 G HA2 -0.221 3.756 3.960 0.029 0.000 0.219 348 G HA3 -0.221 3.756 3.960 0.029 0.000 0.219 348 G C 1.281 175.879 174.900 -0.503 0.000 1.127 348 G CA 1.411 46.138 45.100 -0.621 0.000 0.766 348 G HN 0.305 nan 8.290 nan 0.000 0.552 349 V N 0.198 119.907 119.914 -0.341 0.000 2.825 349 V HA -0.040 4.097 4.120 0.029 0.000 0.246 349 V C 2.969 178.912 176.094 -0.251 0.000 1.068 349 V CA 1.872 64.024 62.300 -0.247 0.000 1.088 349 V CB -0.099 31.628 31.823 -0.159 0.000 0.733 349 V HN 0.320 nan 8.190 nan 0.000 0.468 350 T N -0.122 114.260 114.554 -0.287 0.000 2.777 350 T HA -0.204 4.163 4.350 0.029 0.000 0.266 350 T C 1.995 176.534 174.700 -0.269 0.000 1.040 350 T CA 1.738 63.705 62.100 -0.222 0.000 1.141 350 T CB -0.123 68.640 68.868 -0.175 0.000 0.868 350 T HN 0.238 nan 8.240 nan 0.000 0.444 351 K N 1.718 121.827 120.400 -0.484 0.000 2.009 351 K HA 0.039 4.377 4.320 0.029 0.000 0.210 351 K C 2.286 178.694 176.600 -0.320 0.000 1.049 351 K CA 1.608 57.611 56.287 -0.473 0.000 0.929 351 K CB -0.810 31.217 32.500 -0.789 0.000 0.714 351 K HN 0.255 nan 8.250 nan 0.000 0.440 352 A N 0.190 122.828 122.820 -0.303 0.000 1.898 352 A HA 0.010 4.347 4.320 0.029 0.000 0.216 352 A C 2.331 179.815 177.584 -0.166 0.000 1.181 352 A CA 1.938 53.839 52.037 -0.226 0.000 0.620 352 A CB -1.011 17.870 19.000 -0.198 0.000 0.819 352 A HN 0.406 nan 8.150 nan 0.000 0.442 353 A N -0.354 122.384 122.820 -0.136 0.000 1.969 353 A HA -0.150 4.187 4.320 0.029 0.000 0.218 353 A C 2.019 179.572 177.584 -0.050 0.000 1.169 353 A CA 1.722 53.709 52.037 -0.083 0.000 0.635 353 A CB -0.474 18.489 19.000 -0.060 0.000 0.810 353 A HN 0.694 nan 8.150 nan 0.000 0.445 354 E N -0.015 120.167 120.200 -0.030 0.000 2.047 354 E HA -0.269 4.099 4.350 0.029 0.000 0.191 354 E C 2.026 178.695 176.600 0.114 0.000 0.987 354 E CA 1.641 58.101 56.400 0.100 0.000 0.799 354 E CB -0.126 29.665 29.700 0.151 0.000 0.752 354 E HN 0.495 nan 8.360 nan 0.000 0.449 355 K N 1.301 121.654 120.400 -0.078 0.000 2.057 355 K HA -0.161 4.177 4.320 0.029 0.000 0.207 355 K C 1.379 177.902 176.600 -0.130 0.000 1.049 355 K CA 0.966 57.120 56.287 -0.221 0.000 0.931 355 K CB -0.266 31.941 32.500 -0.487 0.000 0.714 355 K HN 0.119 nan 8.250 nan 0.000 0.440 359 D N 1.542 121.873 120.400 -0.116 0.000 2.117 359 D HA -0.087 4.570 4.640 0.029 0.000 0.197 359 D C 1.285 177.539 176.300 -0.077 0.000 0.987 359 D CA 1.182 55.132 54.000 -0.084 0.000 0.829 359 D CB 0.156 40.911 40.800 -0.075 0.000 0.961 359 D HN 0.309 nan 8.370 nan 0.000 0.460 360 K N 0.297 120.651 120.400 -0.076 0.000 2.044 360 K HA -0.119 4.219 4.320 0.029 0.000 0.210 360 K C 0.785 177.348 176.600 -0.061 0.000 1.049 360 K CA 0.807 57.057 56.287 -0.062 0.000 0.927 360 K CB -0.138 32.326 32.500 -0.060 0.000 0.713 360 K HN 0.272 nan 8.250 nan 0.000 0.443 361 Q N 2.640 122.394 119.800 -0.077 0.000 2.580 361 Q HA -0.027 4.331 4.340 0.029 0.000 0.232 361 Q C -0.800 175.157 176.000 -0.072 0.000 1.326 361 Q CA -0.329 55.432 55.803 -0.071 0.000 0.887 361 Q CB -0.157 28.532 28.738 -0.080 0.000 1.617 361 Q HN 0.173 nan 8.270 nan 0.000 0.554 362 D N 0.000 120.369 120.400 -0.052 0.000 6.856 362 D HA 0.000 4.658 4.640 0.029 0.000 0.175 362 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 362 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 362 D HN 0.000 nan 8.370 nan 0.000 0.683