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 3gst_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWNVR GLTHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPWFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQWSNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.352 177.300 0.086 0.000 1.155 1 P CA 0.000 63.137 63.100 0.061 0.000 0.800 1 P CB 0.000 31.725 31.700 0.041 0.000 0.726 2 M N 0.238 119.912 119.600 0.124 0.000 2.228 2 M HA 0.418 4.863 4.480 -0.058 0.000 0.326 2 M C 0.073 176.465 176.300 0.153 0.000 1.122 2 M CA -0.199 55.183 55.300 0.137 0.000 1.161 2 M CB 0.432 33.124 32.600 0.154 0.000 1.437 2 M HN 0.184 nan 8.290 nan 0.000 0.465 3 I N 2.409 123.065 120.570 0.143 0.000 2.436 3 I HA 0.341 4.476 4.170 -0.058 0.000 0.289 3 I C -1.216 174.964 176.117 0.105 0.000 1.010 3 I CA -0.809 60.578 61.300 0.145 0.000 1.098 3 I CB 1.821 39.929 38.000 0.179 0.000 1.266 3 I HN 0.422 nan 8.210 nan 0.000 0.434 4 L N 6.166 127.417 121.223 0.047 0.000 2.296 4 L HA 0.786 5.091 4.340 -0.058 0.000 0.286 4 L C 0.028 176.726 176.870 -0.287 0.000 1.023 4 L CA 0.121 54.897 54.840 -0.108 0.000 0.812 4 L CB 1.463 43.494 42.059 -0.047 0.000 1.223 4 L HN 0.620 nan 8.230 nan 0.000 0.421 5 G N 3.641 112.000 108.800 -0.734 0.000 2.417 5 G HA2 0.538 4.463 3.960 -0.058 0.000 0.320 5 G HA3 0.538 4.463 3.960 -0.058 0.000 0.320 5 G C -1.898 172.707 174.900 -0.492 0.000 1.204 5 G CA -0.171 44.387 45.100 -0.904 0.000 0.923 5 G HN 0.568 nan 8.290 nan 0.000 0.466 6 Y N 0.843 120.913 120.300 -0.383 0.000 2.750 6 Y HA 0.500 5.016 4.550 -0.056 0.000 0.335 6 Y C -1.005 174.768 175.900 -0.210 0.000 1.252 6 Y CA -2.122 55.764 58.100 -0.356 0.000 1.064 6 Y CB 0.726 39.072 38.460 -0.190 0.000 1.321 6 Y HN 0.648 nan 8.280 nan 0.000 0.451 7 W N 2.662 123.434 121.300 -0.881 0.000 2.089 7 W HA 0.176 4.801 4.660 -0.057 0.000 0.355 7 W C 0.946 177.350 176.519 -0.190 0.000 1.305 7 W CA 0.267 57.326 57.345 -0.478 0.000 1.281 7 W CB 0.362 29.446 29.460 -0.628 0.000 1.183 7 W HN 0.612 nan 8.180 nan 0.000 0.604 8 N N 0.417 119.236 118.700 0.198 0.000 2.843 8 N HA 0.224 4.929 4.740 -0.058 0.000 0.284 8 N C -0.883 174.682 175.510 0.093 0.000 1.274 8 N CA -0.418 52.707 53.050 0.125 0.000 1.045 8 N CB -0.286 38.258 38.487 0.095 0.000 1.370 8 N HN 0.227 nan 8.380 nan 0.000 0.525 9 V N -3.650 116.341 119.914 0.129 0.000 3.130 9 V HA 0.403 4.488 4.120 -0.058 0.000 0.310 9 V C 1.155 177.354 176.094 0.174 0.000 1.158 9 V CA -1.228 61.121 62.300 0.082 0.000 1.029 9 V CB 2.104 33.951 31.823 0.040 0.000 1.057 9 V HN 0.169 nan 8.190 nan 0.000 0.436 10 R N 1.311 121.826 120.500 0.025 0.000 2.073 10 R HA 0.209 4.514 4.340 -0.058 0.000 0.229 10 R C 1.482 177.845 176.300 0.104 0.000 1.120 10 R CA 1.869 57.975 56.100 0.010 0.000 0.967 10 R CB -0.795 29.376 30.300 -0.215 0.000 0.862 10 R HN 1.727 nan 8.270 nan 0.000 0.436 11 G N 0.862 109.710 108.800 0.079 0.000 2.672 11 G HA2 -0.370 3.555 3.960 -0.058 0.000 0.324 11 G HA3 -0.370 3.555 3.960 -0.058 0.000 0.324 11 G C 0.345 175.292 174.900 0.078 0.000 1.286 11 G CA 0.853 46.070 45.100 0.196 0.000 1.004 11 G HN 0.437 nan 8.290 nan 0.000 0.548 12 L N -1.713 119.542 121.223 0.054 0.000 2.818 12 L HA 0.597 4.902 4.340 -0.058 0.000 0.243 12 L C 1.710 178.483 176.870 -0.163 0.000 1.185 12 L CA 1.190 56.014 54.840 -0.026 0.000 0.988 12 L CB -0.043 42.034 42.059 0.030 0.000 1.292 12 L HN 0.325 nan 8.230 nan 0.000 0.519 13 T N -2.434 111.937 114.554 -0.304 0.000 3.069 13 T HA 0.052 4.367 4.350 -0.058 0.000 0.252 13 T C 1.432 176.102 174.700 -0.050 0.000 1.053 13 T CA 0.371 62.263 62.100 -0.347 0.000 0.964 13 T CB -0.261 68.116 68.868 -0.817 0.000 1.005 13 T HN 0.367 nan 8.240 nan 0.000 0.532 14 H N 2.624 121.671 119.070 -0.038 0.000 2.319 14 H HA -0.048 4.477 4.556 -0.052 0.000 0.297 14 H C -0.885 174.532 175.328 0.149 0.000 1.097 14 H CA 1.419 57.522 56.048 0.091 0.000 1.285 14 H CB -0.945 28.891 29.762 0.122 0.000 1.368 14 H HN 0.266 nan 8.280 nan 0.000 0.495 15 P HA -0.106 nan 4.420 nan 0.000 0.218 15 P C 1.390 178.716 177.300 0.044 0.000 1.148 15 P CA 1.442 64.637 63.100 0.159 0.000 0.822 15 P CB 0.018 31.812 31.700 0.157 0.000 0.784 16 I N -1.204 119.340 120.570 -0.044 0.000 2.333 16 I HA -0.138 3.997 4.170 -0.058 0.000 0.246 16 I C 2.502 178.497 176.117 -0.203 0.000 1.106 16 I CA 1.084 62.302 61.300 -0.137 0.000 1.411 16 I CB -0.358 37.552 38.000 -0.150 0.000 1.082 16 I HN -0.187 nan 8.210 nan 0.000 0.420 17 R N 0.714 121.129 120.500 -0.142 0.000 2.081 17 R HA -0.123 4.182 4.340 -0.058 0.000 0.235 17 R C 2.323 178.476 176.300 -0.244 0.000 1.131 17 R CA 1.316 57.319 56.100 -0.161 0.000 0.960 17 R CB -0.420 29.928 30.300 0.081 0.000 0.856 17 R HN 0.324 nan 8.270 nan 0.000 0.436 18 L N 0.513 121.680 121.223 -0.092 0.000 2.056 18 L HA -0.170 4.135 4.340 -0.058 0.000 0.207 18 L C 2.512 179.408 176.870 0.045 0.000 1.078 18 L CA 0.991 55.849 54.840 0.030 0.000 0.749 18 L CB -0.377 41.894 42.059 0.354 0.000 0.901 18 L HN 0.257 nan 8.230 nan 0.000 0.433 19 L N -0.271 120.860 121.223 -0.154 0.000 2.093 19 L HA -0.215 4.090 4.340 -0.058 0.000 0.208 19 L C 2.512 179.177 176.870 -0.341 0.000 1.085 19 L CA 1.337 55.879 54.840 -0.497 0.000 0.755 19 L CB -0.087 41.537 42.059 -0.726 0.000 0.904 19 L HN 0.295 nan 8.230 nan 0.000 0.435 20 L N -0.591 120.399 121.223 -0.388 0.000 2.046 20 L HA -0.230 4.075 4.340 -0.058 0.000 0.208 20 L C 2.713 179.395 176.870 -0.313 0.000 1.077 20 L CA 1.197 55.748 54.840 -0.482 0.000 0.747 20 L CB -0.536 40.922 42.059 -1.001 0.000 0.896 20 L HN 0.278 nan 8.230 nan 0.000 0.432 21 E N -0.561 119.463 120.200 -0.294 0.000 2.051 21 E HA -0.257 4.058 4.350 -0.058 0.000 0.192 21 E C 2.022 178.561 176.600 -0.103 0.000 0.991 21 E CA 1.397 57.680 56.400 -0.195 0.000 0.799 21 E CB -0.413 29.014 29.700 -0.455 0.000 0.748 21 E HN 0.467 nan 8.360 nan 0.000 0.449 22 Y N 2.173 122.369 120.300 -0.173 0.000 2.181 22 Y HA -0.210 4.343 4.550 0.005 0.000 0.288 22 Y C 2.431 178.224 175.900 -0.177 0.000 1.146 22 Y CA 2.286 60.318 58.100 -0.114 0.000 1.164 22 Y CB -0.415 38.078 38.460 0.055 0.000 0.982 22 Y HN 0.068 nan 8.280 nan 0.000 0.515 23 T N -2.848 111.564 114.554 -0.236 0.000 3.160 23 T HA -0.012 4.303 4.350 -0.058 0.000 0.257 23 T C 0.611 175.123 174.700 -0.314 0.000 1.147 23 T CA 0.641 62.475 62.100 -0.444 0.000 1.064 23 T CB -0.458 67.849 68.868 -0.935 0.000 0.949 23 T HN 0.460 nan 8.240 nan 0.000 0.526 24 D N 0.858 121.137 120.400 -0.202 0.000 2.723 24 D HA -0.131 4.474 4.640 -0.058 0.000 0.236 24 D C -0.709 175.570 176.300 -0.035 0.000 1.138 24 D CA 0.468 54.410 54.000 -0.096 0.000 0.676 24 D CB -1.297 39.440 40.800 -0.105 0.000 1.069 24 D HN 0.493 nan 8.370 nan 0.000 0.430 25 S N -0.150 115.540 115.700 -0.017 0.000 2.565 25 S HA 0.230 4.665 4.470 -0.058 0.000 0.276 25 S C 0.425 175.150 174.600 0.209 0.000 1.326 25 S CA -0.249 57.997 58.200 0.076 0.000 1.045 25 S CB 1.712 64.917 63.200 0.008 0.000 0.918 25 S HN 0.321 nan 8.310 nan 0.000 0.505 26 S N 3.663 119.459 115.700 0.160 0.000 2.400 26 S HA 0.491 4.926 4.470 -0.058 0.000 0.295 26 S C -0.806 173.906 174.600 0.187 0.000 1.113 26 S CA -0.621 57.649 58.200 0.118 0.000 1.064 26 S CB -0.584 62.653 63.200 0.061 0.000 0.990 26 S HN 0.610 nan 8.310 nan 0.000 0.502 27 Y N 1.250 121.550 120.300 -0.001 0.000 2.588 27 Y HA 0.776 5.280 4.550 -0.076 0.000 0.343 27 Y C -1.026 174.876 175.900 0.004 0.000 1.065 27 Y CA -1.324 56.778 58.100 0.003 0.000 1.038 27 Y CB 0.811 39.268 38.460 -0.006 0.000 1.297 27 Y HN 0.646 nan 8.280 nan 0.000 0.467 28 E N 0.927 121.120 120.200 -0.011 0.000 2.317 28 E HA 0.586 4.901 4.350 -0.058 0.000 0.270 28 E C -1.611 175.034 176.600 0.074 0.000 0.885 28 E CA -1.013 55.341 56.400 -0.078 0.000 0.760 28 E CB 2.932 32.605 29.700 -0.045 0.000 1.227 28 E HN 0.781 nan 8.360 nan 0.000 0.434 29 E N 1.253 121.478 120.200 0.041 0.000 2.221 29 E HA 0.316 4.631 4.350 -0.058 0.000 0.268 29 E C -1.087 175.480 176.600 -0.055 0.000 0.933 29 E CA -1.028 55.398 56.400 0.043 0.000 0.809 29 E CB 2.301 32.054 29.700 0.089 0.000 1.190 29 E HN 0.291 nan 8.360 nan 0.000 0.406 30 K N 2.273 122.586 120.400 -0.145 0.000 2.367 30 K HA 0.276 4.561 4.320 -0.058 0.000 0.263 30 K C -0.772 175.586 176.600 -0.403 0.000 1.000 30 K CA -0.420 55.681 56.287 -0.310 0.000 0.891 30 K CB 0.711 32.958 32.500 -0.422 0.000 1.117 30 K HN 0.291 nan 8.250 nan 0.000 0.443 31 R N 3.800 124.134 120.500 -0.276 0.000 2.215 31 R HA 0.178 4.483 4.340 -0.058 0.000 0.337 31 R C -0.873 175.331 176.300 -0.160 0.000 1.010 31 R CA -0.635 55.374 56.100 -0.152 0.000 0.871 31 R CB 0.501 30.791 30.300 -0.017 0.000 1.134 31 R HN 0.458 nan 8.270 nan 0.000 0.477 32 Y N 1.064 121.324 120.300 -0.066 0.000 2.346 32 Y HA 0.228 4.743 4.550 -0.058 0.000 0.330 32 Y C 0.906 176.947 175.900 0.235 0.000 1.178 32 Y CA -0.276 57.837 58.100 0.023 0.000 1.331 32 Y CB 0.923 39.241 38.460 -0.236 0.000 1.253 32 Y HN 0.536 nan 8.280 nan 0.000 0.529 33 A N 4.938 127.992 122.820 0.390 0.000 2.301 33 A HA 0.607 4.892 4.320 -0.058 0.000 0.312 33 A C -0.360 177.444 177.584 0.367 0.000 1.182 33 A CA -0.800 51.424 52.037 0.312 0.000 0.826 33 A CB 0.637 19.748 19.000 0.185 0.000 1.134 33 A HN 0.890 nan 8.150 nan 0.000 0.501 34 M N 2.048 121.766 119.600 0.196 0.000 2.368 34 M HA 0.554 4.999 4.480 -0.058 0.000 0.311 34 M C 0.708 177.074 176.300 0.110 0.000 1.168 34 M CA -0.079 55.252 55.300 0.052 0.000 1.044 34 M CB 1.263 33.686 32.600 -0.295 0.000 1.506 34 M HN 0.783 nan 8.290 nan 0.000 0.475 35 G N 1.008 109.892 108.800 0.140 0.000 2.547 35 G HA2 0.374 4.299 3.960 -0.058 0.000 0.291 35 G HA3 0.374 4.299 3.960 -0.058 0.000 0.291 35 G C -1.234 173.795 174.900 0.215 0.000 1.211 35 G CA -0.714 44.467 45.100 0.134 0.000 0.950 35 G HN 0.713 nan 8.290 nan 0.000 0.504 36 D N -0.155 120.291 120.400 0.076 0.000 2.354 36 D HA 0.467 5.072 4.640 -0.058 0.000 0.247 36 D C 0.869 176.869 176.300 -0.500 0.000 1.138 36 D CA 0.116 54.099 54.000 -0.027 0.000 0.958 36 D CB 0.912 41.690 40.800 -0.037 0.000 1.144 36 D HN 0.537 nan 8.370 nan 0.000 0.458 37 A N 1.649 123.927 122.820 -0.903 0.000 2.492 37 A HA 0.216 4.501 4.320 -0.058 0.000 0.236 37 A C -1.109 176.201 177.584 -0.457 0.000 1.078 37 A CA -0.569 50.813 52.037 -1.093 0.000 0.773 37 A CB -0.155 18.450 19.000 -0.658 0.000 1.023 37 A HN 0.577 nan 8.150 nan 0.000 0.504 38 P HA -0.051 nan 4.420 nan 0.000 0.230 38 P C 0.385 177.479 177.300 -0.343 0.000 1.168 38 P CA 0.909 63.814 63.100 -0.324 0.000 0.793 38 P CB 0.178 31.786 31.700 -0.152 0.000 0.851 39 D N -0.375 119.859 120.400 -0.277 0.000 2.097 39 D HA -0.143 4.462 4.640 -0.058 0.000 0.197 39 D C 0.099 176.361 176.300 -0.063 0.000 0.984 39 D CA 0.894 54.813 54.000 -0.135 0.000 0.826 39 D CB -0.504 40.251 40.800 -0.075 0.000 0.973 39 D HN 0.088 nan 8.370 nan 0.000 0.460 40 Y N 1.139 121.432 120.300 -0.012 0.000 3.001 40 Y HA -0.208 4.307 4.550 -0.058 0.000 0.199 40 Y C 0.083 175.975 175.900 -0.013 0.000 1.320 40 Y CA -0.393 57.689 58.100 -0.031 0.000 0.974 40 Y CB -2.479 35.947 38.460 -0.056 0.000 1.291 40 Y HN -0.002 nan 8.280 nan 0.000 0.465 41 D N 0.588 121.063 120.400 0.126 0.000 2.525 41 D HA 0.050 4.655 4.640 -0.058 0.000 0.235 41 D C 1.055 177.453 176.300 0.163 0.000 1.137 41 D CA 0.513 54.585 54.000 0.121 0.000 0.868 41 D CB 0.663 41.524 40.800 0.103 0.000 1.180 41 D HN 0.415 nan 8.370 nan 0.000 0.465 42 R N 1.796 122.414 120.500 0.197 0.000 2.508 42 R HA 0.036 4.341 4.340 -0.058 0.000 0.300 42 R C 1.926 178.423 176.300 0.329 0.000 0.970 42 R CA 0.340 56.645 56.100 0.342 0.000 1.102 42 R CB 0.151 30.675 30.300 0.373 0.000 1.246 42 R HN 0.567 nan 8.270 nan 0.000 0.539 43 S N 0.974 116.800 115.700 0.210 0.000 2.380 43 S HA -0.333 4.102 4.470 -0.058 0.000 0.229 43 S C 1.922 176.620 174.600 0.162 0.000 1.043 43 S CA 1.485 59.773 58.200 0.148 0.000 1.038 43 S CB -0.121 63.145 63.200 0.110 0.000 0.872 43 S HN 0.376 nan 8.310 nan 0.000 0.456 44 Q N -0.329 119.615 119.800 0.241 0.000 2.152 44 Q HA -0.157 4.148 4.340 -0.058 0.000 0.206 44 Q C 1.930 178.107 176.000 0.295 0.000 0.985 44 Q CA 1.899 57.879 55.803 0.296 0.000 0.863 44 Q CB -0.265 28.702 28.738 0.381 0.000 0.904 44 Q HN 0.923 nan 8.270 nan 0.000 0.422 45 W N -0.111 121.136 121.300 -0.088 0.000 2.539 45 W HA -0.075 4.551 4.660 -0.057 0.000 0.299 45 W C 1.357 177.728 176.519 -0.247 0.000 1.165 45 W CA 0.218 57.246 57.345 -0.528 0.000 1.400 45 W CB -0.155 28.814 29.460 -0.820 0.000 1.123 45 W HN 0.090 nan 8.180 nan 0.000 0.533 46 L N 1.731 122.775 121.223 -0.300 0.000 2.081 46 L HA -0.317 3.988 4.340 -0.058 0.000 0.212 46 L C 2.092 178.789 176.870 -0.289 0.000 1.080 46 L CA 1.603 56.204 54.840 -0.397 0.000 0.754 46 L CB -1.176 40.821 42.059 -0.103 0.000 0.893 46 L HN 0.084 nan 8.230 nan 0.000 0.433 47 N N 0.465 119.083 118.700 -0.137 0.000 2.289 47 N HA -0.183 4.522 4.740 -0.058 0.000 0.184 47 N C 1.356 176.796 175.510 -0.117 0.000 1.016 47 N CA 1.392 54.397 53.050 -0.075 0.000 0.872 47 N CB -0.043 38.445 38.487 0.002 0.000 0.973 47 N HN 0.646 nan 8.380 nan 0.000 0.433 48 E N -0.731 119.337 120.200 -0.219 0.000 2.601 48 E HA 0.119 4.434 4.350 -0.058 0.000 0.219 48 E C 1.337 177.658 176.600 -0.465 0.000 0.964 48 E CA -0.235 56.043 56.400 -0.203 0.000 1.050 48 E CB 0.212 29.891 29.700 -0.034 0.000 1.068 48 E HN 0.057 nan 8.360 nan 0.000 0.496 49 K N 1.179 121.029 120.400 -0.917 0.000 2.052 49 K HA -0.172 4.113 4.320 -0.058 0.000 0.215 49 K C 0.619 176.625 176.600 -0.990 0.000 1.053 49 K CA 1.938 57.349 56.287 -1.459 0.000 0.934 49 K CB -0.183 31.224 32.500 -1.822 0.000 0.717 49 K HN 0.181 nan 8.250 nan 0.000 0.450 50 F N 0.490 120.241 119.950 -0.330 0.000 2.660 50 F HA 0.165 4.657 4.527 -0.057 0.000 0.302 50 F C 1.076 176.782 175.800 -0.157 0.000 1.103 50 F CA -0.040 57.838 58.000 -0.203 0.000 1.340 50 F CB 0.605 39.508 39.000 -0.162 0.000 1.048 50 F HN -0.117 nan 8.300 nan 0.000 0.551 51 K N 0.187 120.548 120.400 -0.065 0.000 2.358 51 K HA 0.303 4.588 4.320 -0.058 0.000 0.200 51 K C 1.173 177.730 176.600 -0.072 0.000 1.030 51 K CA 0.286 56.544 56.287 -0.049 0.000 1.097 51 K CB 0.534 33.007 32.500 -0.045 0.000 0.862 51 K HN 0.408 nan 8.250 nan 0.000 0.534 52 L N -0.058 121.091 121.223 -0.123 0.000 2.585 52 L HA 0.185 4.490 4.340 -0.058 0.000 0.226 52 L C 0.911 177.710 176.870 -0.119 0.000 1.113 52 L CA 0.321 55.075 54.840 -0.143 0.000 0.876 52 L CB -0.011 41.892 42.059 -0.259 0.000 1.072 52 L HN 0.331 nan 8.230 nan 0.000 0.468 53 G N 1.131 109.878 108.800 -0.089 0.000 2.160 53 G HA2 -0.256 3.669 3.960 -0.058 0.000 0.244 53 G HA3 -0.256 3.669 3.960 -0.058 0.000 0.244 53 G C 0.080 174.933 174.900 -0.078 0.000 1.022 53 G CA -0.194 44.865 45.100 -0.068 0.000 0.741 53 G HN 0.203 nan 8.290 nan 0.000 0.508 54 L N 0.034 121.201 121.223 -0.093 0.000 2.395 54 L HA 0.346 4.651 4.340 -0.058 0.000 0.269 54 L C 1.346 178.176 176.870 -0.066 0.000 1.133 54 L CA -0.839 53.960 54.840 -0.069 0.000 0.812 54 L CB 0.571 42.587 42.059 -0.071 0.000 1.125 54 L HN -0.006 nan 8.230 nan 0.000 0.452 55 D N 1.551 121.914 120.400 -0.061 0.000 2.123 55 D HA -0.061 4.544 4.640 -0.058 0.000 0.200 55 D C -0.027 176.026 176.300 -0.412 0.000 0.976 55 D CA 1.888 55.757 54.000 -0.219 0.000 0.831 55 D CB 0.201 40.920 40.800 -0.135 0.000 0.974 55 D HN 0.248 nan 8.370 nan 0.000 0.469 56 F N 0.319 120.291 119.950 0.036 0.000 2.824 56 F HA 0.308 4.799 4.527 -0.060 0.000 0.375 56 F C -2.359 173.473 175.800 0.053 0.000 1.190 56 F CA -2.074 55.961 58.000 0.059 0.000 1.180 56 F CB 1.727 40.760 39.000 0.054 0.000 1.477 56 F HN -0.361 nan 8.300 nan 0.000 0.542 57 P HA 0.032 nan 4.420 nan 0.000 0.261 57 P C -0.292 177.131 177.300 0.204 0.000 1.183 57 P CA 0.640 63.767 63.100 0.046 0.000 0.761 57 P CB 0.450 31.924 31.700 -0.377 0.000 0.785 58 N N 2.271 121.157 118.700 0.310 0.000 3.116 58 N HA 0.415 5.120 4.740 -0.058 0.000 0.244 58 N C -1.930 173.609 175.510 0.048 0.000 1.485 58 N CA -0.504 52.696 53.050 0.250 0.000 0.884 58 N CB 1.054 39.647 38.487 0.178 0.000 1.415 58 N HN 0.072 nan 8.380 nan 0.000 0.524 59 L N 2.051 123.181 121.223 -0.156 0.000 2.356 59 L HA 0.580 4.885 4.340 -0.058 0.000 0.277 59 L C -2.081 174.843 176.870 0.090 0.000 0.996 59 L CA -1.480 53.200 54.840 -0.266 0.000 0.822 59 L CB 2.286 43.863 42.059 -0.804 0.000 1.256 59 L HN 0.409 nan 8.230 nan 0.000 0.413 60 P HA 0.301 nan 4.420 nan 0.000 0.278 60 P C -1.738 175.557 177.300 -0.008 0.000 1.258 60 P CA -0.320 62.757 63.100 -0.039 0.000 0.811 60 P CB 1.107 32.688 31.700 -0.199 0.000 1.063 61 Y N -0.641 119.632 120.300 -0.044 0.000 2.576 61 Y HA 0.796 5.311 4.550 -0.059 0.000 0.346 61 Y C -1.562 174.327 175.900 -0.018 0.000 1.018 61 Y CA -1.743 56.344 58.100 -0.022 0.000 1.050 61 Y CB 1.179 39.646 38.460 0.011 0.000 1.280 61 Y HN 0.246 nan 8.280 nan 0.000 0.474 62 L N 3.305 124.667 121.223 0.231 0.000 2.410 62 L HA 0.682 4.987 4.340 -0.058 0.000 0.270 62 L C -1.701 175.248 176.870 0.131 0.000 0.983 62 L CA -0.706 54.208 54.840 0.125 0.000 0.822 62 L CB 1.711 43.774 42.059 0.007 0.000 1.285 62 L HN 0.763 nan 8.230 nan 0.000 0.409 63 I N 3.907 124.568 120.570 0.153 0.000 2.389 63 I HA 0.378 4.513 4.170 -0.058 0.000 0.288 63 I C -1.121 175.033 176.117 0.062 0.000 0.999 63 I CA -0.402 60.952 61.300 0.089 0.000 1.129 63 I CB 1.738 39.811 38.000 0.121 0.000 1.288 63 I HN 0.538 nan 8.210 nan 0.000 0.444 64 D N 5.718 126.129 120.400 0.018 0.000 2.378 64 D HA 0.480 5.085 4.640 -0.058 0.000 0.265 64 D C 0.472 176.800 176.300 0.046 0.000 1.229 64 D CA 0.495 54.529 54.000 0.058 0.000 0.914 64 D CB 0.858 41.725 40.800 0.112 0.000 1.140 64 D HN 0.818 nan 8.370 nan 0.000 0.516 65 G N 2.576 111.404 108.800 0.047 0.000 2.536 65 G HA2 -0.316 3.609 3.960 -0.058 0.000 0.280 65 G HA3 -0.316 3.609 3.960 -0.058 0.000 0.280 65 G C 0.941 175.851 174.900 0.016 0.000 1.152 65 G CA 0.486 45.607 45.100 0.035 0.000 0.970 65 G HN 0.991 nan 8.290 nan 0.000 0.549 66 S N 0.052 115.758 115.700 0.010 0.000 2.556 66 S HA 0.425 4.860 4.470 -0.058 0.000 0.216 66 S C 0.925 175.511 174.600 -0.023 0.000 0.970 66 S CA 0.725 58.922 58.200 -0.004 0.000 0.912 66 S CB 0.416 63.615 63.200 -0.001 0.000 0.790 66 S HN 0.667 nan 8.310 nan 0.000 0.504 67 R N 2.221 122.698 120.500 -0.039 0.000 2.265 67 R HA 0.397 4.702 4.340 -0.058 0.000 0.314 67 R C -0.610 175.618 176.300 -0.120 0.000 1.053 67 R CA 0.089 56.127 56.100 -0.103 0.000 0.931 67 R CB 0.611 30.803 30.300 -0.181 0.000 1.024 67 R HN 0.268 nan 8.270 nan 0.000 0.457 68 K N 4.933 125.271 120.400 -0.103 0.000 2.450 68 K HA 0.422 4.707 4.320 -0.058 0.000 0.257 68 K C -0.681 175.873 176.600 -0.075 0.000 0.953 68 K CA -0.406 55.836 56.287 -0.074 0.000 0.844 68 K CB 1.789 34.256 32.500 -0.056 0.000 1.103 68 K HN 0.388 nan 8.250 nan 0.000 0.429 69 I N 1.675 122.203 120.570 -0.070 0.000 2.646 69 I HA 0.361 4.496 4.170 -0.058 0.000 0.299 69 I C 0.277 176.420 176.117 0.044 0.000 1.036 69 I CA -0.766 60.504 61.300 -0.050 0.000 1.074 69 I CB 2.327 40.228 38.000 -0.165 0.000 1.258 69 I HN 0.669 nan 8.210 nan 0.000 0.430 70 T N 0.750 115.343 114.554 0.066 0.000 2.888 70 T HA 0.572 4.887 4.350 -0.058 0.000 0.288 70 T C -1.072 173.657 174.700 0.048 0.000 1.063 70 T CA -0.721 61.435 62.100 0.094 0.000 1.010 70 T CB 1.928 70.885 68.868 0.147 0.000 1.214 70 T HN 0.523 nan 8.240 nan 0.000 0.533 71 Q N 0.470 120.294 119.800 0.039 0.000 2.344 71 Q HA -0.128 4.177 4.340 -0.058 0.000 0.269 71 Q C 1.246 177.244 176.000 -0.003 0.000 1.142 71 Q CA 0.668 56.477 55.803 0.010 0.000 0.604 71 Q CB -1.732 26.999 28.738 -0.011 0.000 0.724 71 Q HN 1.226 nan 8.270 nan 0.000 0.319 72 S N 1.451 117.143 115.700 -0.013 0.000 2.381 72 S HA -0.284 4.151 4.470 -0.058 0.000 0.230 72 S C 1.303 175.894 174.600 -0.015 0.000 1.052 72 S CA 1.715 59.895 58.200 -0.033 0.000 1.068 72 S CB -0.070 63.103 63.200 -0.044 0.000 0.918 72 S HN 0.640 nan 8.310 nan 0.000 0.448 73 N N 2.596 121.298 118.700 0.003 0.000 2.120 73 N HA 0.038 4.743 4.740 -0.058 0.000 0.188 73 N C 1.989 177.486 175.510 -0.022 0.000 1.024 73 N CA 1.580 54.640 53.050 0.016 0.000 0.852 73 N CB -0.994 37.513 38.487 0.033 0.000 1.003 73 N HN 0.638 nan 8.380 nan 0.000 0.424 74 A N 0.813 123.622 122.820 -0.019 0.000 1.969 74 A HA -0.019 4.266 4.320 -0.058 0.000 0.218 74 A C 2.330 179.908 177.584 -0.010 0.000 1.169 74 A CA 0.734 52.759 52.037 -0.021 0.000 0.635 74 A CB -0.532 18.461 19.000 -0.012 0.000 0.810 74 A HN 0.213 nan 8.150 nan 0.000 0.445 75 I N -0.638 119.924 120.570 -0.013 0.000 2.252 75 I HA -0.269 3.866 4.170 -0.058 0.000 0.245 75 I C 2.622 178.736 176.117 -0.005 0.000 1.102 75 I CA 1.070 62.374 61.300 0.007 0.000 1.385 75 I CB -0.290 37.695 38.000 -0.025 0.000 1.064 75 I HN 0.261 nan 8.210 nan 0.000 0.414 76 M N 0.219 119.779 119.600 -0.066 0.000 2.080 76 M HA -0.207 4.238 4.480 -0.058 0.000 0.260 76 M C 2.443 178.545 176.300 -0.331 0.000 1.068 76 M CA 1.865 57.081 55.300 -0.140 0.000 1.109 76 M CB -1.284 31.299 32.600 -0.029 0.000 1.342 76 M HN 0.211 nan 8.290 nan 0.000 0.405 77 R N -1.213 119.054 120.500 -0.389 0.000 2.096 77 R HA -0.192 4.113 4.340 -0.058 0.000 0.235 77 R C 2.244 178.390 176.300 -0.258 0.000 1.127 77 R CA 1.549 57.355 56.100 -0.491 0.000 0.968 77 R CB -0.703 29.395 30.300 -0.336 0.000 0.861 77 R HN 0.362 nan 8.270 nan 0.000 0.440 78 Y N 1.640 121.813 120.300 -0.212 0.000 2.114 78 Y HA -0.180 4.339 4.550 -0.051 0.000 0.284 78 Y C 1.925 177.740 175.900 -0.141 0.000 1.143 78 Y CA 1.449 59.462 58.100 -0.144 0.000 1.135 78 Y CB -0.371 38.031 38.460 -0.096 0.000 0.980 78 Y HN -0.070 nan 8.280 nan 0.000 0.499 79 L N -0.276 120.834 121.223 -0.187 0.000 2.093 79 L HA -0.177 4.128 4.340 -0.058 0.000 0.208 79 L C 2.759 179.522 176.870 -0.178 0.000 1.085 79 L CA 1.042 55.766 54.840 -0.192 0.000 0.755 79 L CB -0.906 41.111 42.059 -0.070 0.000 0.904 79 L HN 0.373 nan 8.230 nan 0.000 0.435 80 A N 0.002 122.679 122.820 -0.237 0.000 1.902 80 A HA -0.189 4.096 4.320 -0.058 0.000 0.217 80 A C 2.392 179.848 177.584 -0.213 0.000 1.181 80 A CA 1.320 53.251 52.037 -0.177 0.000 0.623 80 A CB -0.401 18.422 19.000 -0.296 0.000 0.818 80 A HN 0.300 nan 8.150 nan 0.000 0.443 81 R N -0.614 119.703 120.500 -0.305 0.000 2.075 81 R HA -0.099 4.206 4.340 -0.058 0.000 0.232 81 R C 2.344 178.340 176.300 -0.507 0.000 1.126 81 R CA 1.505 57.395 56.100 -0.350 0.000 0.963 81 R CB -0.270 29.860 30.300 -0.282 0.000 0.858 81 R HN 0.594 nan 8.270 nan 0.000 0.435 82 K N 0.036 120.106 120.400 -0.549 0.000 2.063 82 K HA -0.161 4.124 4.320 -0.058 0.000 0.208 82 K C 1.134 177.321 176.600 -0.688 0.000 1.048 82 K CA 1.417 57.310 56.287 -0.656 0.000 0.928 82 K CB 0.083 32.109 32.500 -0.790 0.000 0.713 82 K HN 0.342 nan 8.250 nan 0.000 0.442 83 H N -1.401 117.513 119.070 -0.260 0.000 2.592 83 H HA 0.079 4.585 4.556 -0.083 0.000 0.279 83 H C -0.604 174.738 175.328 0.023 0.000 1.089 83 H CA 0.103 56.101 56.048 -0.083 0.000 1.150 83 H CB 0.355 30.085 29.762 -0.054 0.000 1.575 83 H HN 0.364 nan 8.280 nan 0.000 0.547 84 H N 0.052 119.128 119.070 0.009 0.000 2.819 84 H HA -0.120 4.392 4.556 -0.073 0.000 0.315 84 H C 0.126 175.496 175.328 0.070 0.000 1.242 84 H CA 0.324 56.388 56.048 0.027 0.000 1.157 84 H CB -1.811 27.964 29.762 0.021 0.000 1.451 84 H HN 0.319 nan 8.280 nan 0.000 0.430 85 L N -0.597 120.692 121.223 0.110 0.000 3.141 85 L HA 0.272 4.577 4.340 -0.058 0.000 0.267 85 L C 0.246 177.243 176.870 0.213 0.000 1.281 85 L CA -0.188 54.745 54.840 0.155 0.000 1.037 85 L CB 0.502 42.645 42.059 0.139 0.000 1.407 85 L HN 0.336 nan 8.230 nan 0.000 0.566 86 C N -0.234 119.169 119.300 0.173 0.000 2.354 86 C HA 0.703 5.128 4.460 -0.058 0.000 0.381 86 C C 1.313 176.402 174.990 0.164 0.000 1.240 86 C CA -0.689 58.456 59.018 0.212 0.000 2.089 86 C CB 1.244 29.057 27.740 0.121 0.000 2.234 86 C HN 0.540 nan 8.230 nan 0.000 0.544 87 G N 0.382 109.276 108.800 0.156 0.000 2.467 87 G HA2 0.367 4.292 3.960 -0.058 0.000 0.257 87 G HA3 0.367 4.292 3.960 -0.058 0.000 0.257 87 G C 0.529 175.489 174.900 0.100 0.000 1.227 87 G CA -0.126 45.044 45.100 0.118 0.000 0.835 87 G HN 0.909 nan 8.290 nan 0.000 0.556 88 E N 0.003 120.255 120.200 0.086 0.000 2.452 88 E HA 0.036 4.351 4.350 -0.058 0.000 0.197 88 E C 0.852 177.488 176.600 0.060 0.000 1.022 88 E CA 0.375 56.820 56.400 0.074 0.000 0.890 88 E CB 0.190 29.932 29.700 0.070 0.000 0.918 88 E HN 0.472 nan 8.360 nan 0.000 0.496 89 T N -1.730 112.859 114.554 0.058 0.000 2.930 89 T HA 0.271 4.586 4.350 -0.058 0.000 0.290 89 T C 0.705 175.435 174.700 0.050 0.000 1.052 89 T CA -0.710 61.419 62.100 0.048 0.000 1.017 89 T CB 2.495 71.387 68.868 0.040 0.000 1.137 89 T HN -0.183 nan 8.240 nan 0.000 0.511 90 E N 0.595 120.821 120.200 0.043 0.000 2.097 90 E HA -0.209 4.106 4.350 -0.058 0.000 0.196 90 E C 1.859 178.489 176.600 0.049 0.000 1.000 90 E CA 2.091 58.517 56.400 0.044 0.000 0.804 90 E CB -0.284 29.438 29.700 0.036 0.000 0.740 90 E HN 0.855 nan 8.360 nan 0.000 0.454 91 E N -0.056 120.170 120.200 0.042 0.000 2.085 91 E HA -0.253 4.062 4.350 -0.058 0.000 0.194 91 E C 1.858 178.491 176.600 0.055 0.000 0.994 91 E CA 1.535 57.960 56.400 0.041 0.000 0.801 91 E CB -0.065 29.649 29.700 0.024 0.000 0.743 91 E HN 0.408 nan 8.360 nan 0.000 0.453 92 E N -0.099 120.137 120.200 0.060 0.000 2.106 92 E HA -0.138 4.177 4.350 -0.058 0.000 0.192 92 E C 2.301 178.958 176.600 0.095 0.000 0.984 92 E CA 0.600 57.046 56.400 0.078 0.000 0.806 92 E CB 0.005 29.753 29.700 0.079 0.000 0.750 92 E HN 0.187 nan 8.360 nan 0.000 0.458 93 R N 0.522 121.075 120.500 0.089 0.000 2.073 93 R HA -0.119 4.186 4.340 -0.058 0.000 0.234 93 R C 2.418 178.776 176.300 0.098 0.000 1.134 93 R CA 1.225 57.384 56.100 0.097 0.000 0.952 93 R CB -0.380 29.970 30.300 0.084 0.000 0.850 93 R HN 0.211 nan 8.270 nan 0.000 0.433 94 I N 0.327 120.951 120.570 0.089 0.000 2.226 94 I HA -0.276 3.859 4.170 -0.058 0.000 0.245 94 I C 2.549 178.743 176.117 0.129 0.000 1.100 94 I CA 1.343 62.698 61.300 0.092 0.000 1.374 94 I CB -0.256 37.792 38.000 0.080 0.000 1.057 94 I HN 0.146 nan 8.210 nan 0.000 0.413 95 R N 0.694 121.295 120.500 0.168 0.000 2.073 95 R HA -0.149 4.156 4.340 -0.058 0.000 0.234 95 R C 2.496 178.935 176.300 0.230 0.000 1.134 95 R CA 1.608 57.893 56.100 0.309 0.000 0.952 95 R CB -0.506 29.951 30.300 0.260 0.000 0.850 95 R HN 0.370 nan 8.270 nan 0.000 0.433 96 A N 1.508 124.412 122.820 0.140 0.000 1.883 96 A HA -0.211 4.074 4.320 -0.058 0.000 0.217 96 A C 1.587 179.195 177.584 0.040 0.000 1.186 96 A CA 1.910 53.971 52.037 0.041 0.000 0.624 96 A CB -0.480 18.523 19.000 0.006 0.000 0.822 96 A HN 0.207 nan 8.150 nan 0.000 0.444 97 D N 0.103 120.551 120.400 0.081 0.000 2.104 97 D HA -0.145 4.460 4.640 -0.058 0.000 0.194 97 D C 1.879 178.194 176.300 0.025 0.000 0.994 97 D CA 1.359 55.402 54.000 0.073 0.000 0.830 97 D CB -0.400 40.442 40.800 0.070 0.000 0.959 97 D HN 0.539 nan 8.370 nan 0.000 0.452 98 I N 0.460 121.034 120.570 0.006 0.000 2.179 98 I HA -0.217 3.918 4.170 -0.058 0.000 0.242 98 I C 2.468 178.507 176.117 -0.130 0.000 1.088 98 I CA 0.557 61.813 61.300 -0.074 0.000 1.357 98 I CB -0.163 37.766 38.000 -0.117 0.000 1.051 98 I HN -0.113 nan 8.210 nan 0.000 0.409 99 V N 0.903 120.750 119.914 -0.112 0.000 2.295 99 V HA -0.321 3.764 4.120 -0.058 0.000 0.246 99 V C 2.539 178.579 176.094 -0.091 0.000 1.049 99 V CA 2.257 64.474 62.300 -0.138 0.000 1.024 99 V CB -0.709 31.071 31.823 -0.072 0.000 0.648 99 V HN 0.526 nan 8.190 nan 0.000 0.447 100 E N 0.399 120.569 120.200 -0.050 0.000 2.070 100 E HA -0.288 4.027 4.350 -0.058 0.000 0.197 100 E C 2.033 178.638 176.600 0.009 0.000 1.004 100 E CA 1.929 58.335 56.400 0.009 0.000 0.805 100 E CB -0.209 29.555 29.700 0.106 0.000 0.744 100 E HN 0.669 nan 8.360 nan 0.000 0.451 101 N N 0.106 118.802 118.700 -0.007 0.000 2.216 101 N HA -0.170 4.535 4.740 -0.058 0.000 0.183 101 N C 1.980 177.469 175.510 -0.036 0.000 1.017 101 N CA 1.077 54.119 53.050 -0.014 0.000 0.861 101 N CB -0.204 38.273 38.487 -0.017 0.000 0.986 101 N HN 0.200 nan 8.380 nan 0.000 0.428 102 Q N 1.465 121.219 119.800 -0.078 0.000 2.084 102 Q HA -0.030 4.275 4.340 -0.058 0.000 0.202 102 Q C 1.989 177.976 176.000 -0.022 0.000 0.978 102 Q CA 1.048 56.788 55.803 -0.105 0.000 0.844 102 Q CB -0.259 28.337 28.738 -0.236 0.000 0.898 102 Q HN 0.057 nan 8.270 nan 0.000 0.426 103 V N 0.419 120.337 119.914 0.007 0.000 2.287 103 V HA -0.306 3.779 4.120 -0.058 0.000 0.248 103 V C 2.318 178.443 176.094 0.051 0.000 1.053 103 V CA 2.019 64.344 62.300 0.041 0.000 1.027 103 V CB -0.649 31.168 31.823 -0.010 0.000 0.646 103 V HN 0.489 nan 8.190 nan 0.000 0.447 104 M N 0.429 120.051 119.600 0.037 0.000 2.108 104 M HA -0.189 4.256 4.480 -0.058 0.000 0.261 104 M C 1.614 177.946 176.300 0.053 0.000 1.066 104 M CA 1.889 57.217 55.300 0.047 0.000 1.107 104 M CB -0.794 31.827 32.600 0.035 0.000 1.356 104 M HN 0.326 nan 8.290 nan 0.000 0.406 105 D N -0.127 120.293 120.400 0.033 0.000 2.084 105 D HA -0.139 4.466 4.640 -0.058 0.000 0.194 105 D C 1.641 177.988 176.300 0.077 0.000 0.990 105 D CA 1.718 55.739 54.000 0.034 0.000 0.826 105 D CB -0.631 40.167 40.800 -0.003 0.000 0.971 105 D HN 0.581 nan 8.370 nan 0.000 0.453 106 N N -0.017 118.738 118.700 0.092 0.000 2.309 106 N HA -0.082 4.623 4.740 -0.058 0.000 0.182 106 N C 1.800 177.482 175.510 0.286 0.000 1.018 106 N CA 0.267 53.419 53.050 0.170 0.000 0.876 106 N CB 0.233 38.772 38.487 0.087 0.000 0.972 106 N HN 0.057 nan 8.380 nan 0.000 0.434 107 R N 0.571 121.192 120.500 0.201 0.000 2.057 107 R HA 0.006 4.311 4.340 -0.058 0.000 0.229 107 R C 1.757 178.158 176.300 0.168 0.000 1.136 107 R CA 1.076 57.298 56.100 0.204 0.000 0.952 107 R CB 0.034 30.424 30.300 0.150 0.000 0.848 107 R HN 0.132 nan 8.270 nan 0.000 0.430 108 M N 0.828 120.499 119.600 0.118 0.000 2.202 108 M HA -0.198 4.247 4.480 -0.058 0.000 0.262 108 M C 2.020 178.364 176.300 0.073 0.000 1.063 108 M CA 1.665 57.010 55.300 0.075 0.000 1.097 108 M CB -0.974 31.656 32.600 0.051 0.000 1.382 108 M HN 0.234 nan 8.290 nan 0.000 0.413 109 Q N -0.205 119.674 119.800 0.131 0.000 2.016 109 Q HA -0.161 4.144 4.340 -0.058 0.000 0.200 109 Q C 2.168 178.207 176.000 0.065 0.000 0.978 109 Q CA 1.258 57.171 55.803 0.184 0.000 0.833 109 Q CB -0.329 28.610 28.738 0.335 0.000 0.895 109 Q HN 0.369 nan 8.270 nan 0.000 0.427 110 L N 0.473 121.727 121.223 0.051 0.000 2.046 110 L HA -0.184 4.120 4.340 -0.058 0.000 0.208 110 L C 2.051 178.785 176.870 -0.227 0.000 1.077 110 L CA 1.467 56.147 54.840 -0.267 0.000 0.747 110 L CB -0.392 41.535 42.059 -0.220 0.000 0.896 110 L HN 0.280 nan 8.230 nan 0.000 0.432 111 I N -0.599 119.935 120.570 -0.059 0.000 2.127 111 I HA -0.336 3.799 4.170 -0.058 0.000 0.241 111 I C 2.475 178.511 176.117 -0.136 0.000 1.075 111 I CA 1.902 63.114 61.300 -0.147 0.000 1.334 111 I CB -0.390 37.605 38.000 -0.010 0.000 1.040 111 I HN 0.379 nan 8.210 nan 0.000 0.405 112 M N -0.242 119.303 119.600 -0.092 0.000 2.202 112 M HA -0.239 4.206 4.480 -0.058 0.000 0.262 112 M C 2.269 178.532 176.300 -0.062 0.000 1.063 112 M CA 1.620 56.886 55.300 -0.057 0.000 1.097 112 M CB -0.683 31.902 32.600 -0.024 0.000 1.382 112 M HN 0.280 nan 8.290 nan 0.000 0.413 113 L N -0.359 120.766 121.223 -0.164 0.000 2.162 113 L HA -0.004 4.301 4.340 -0.058 0.000 0.205 113 L C 2.165 178.992 176.870 -0.071 0.000 1.086 113 L CA 1.643 56.377 54.840 -0.177 0.000 0.778 113 L CB -0.639 41.090 42.059 -0.550 0.000 0.928 113 L HN 0.197 nan 8.230 nan 0.000 0.446 114 C N -0.678 118.487 119.300 -0.225 0.000 2.472 114 C HA 0.002 4.427 4.460 -0.058 0.000 0.278 114 C C 1.894 176.584 174.990 -0.501 0.000 1.447 114 C CA 0.327 59.109 59.018 -0.394 0.000 1.773 114 C CB -1.389 26.003 27.740 -0.581 0.000 1.793 114 C HN 0.624 nan 8.230 nan 0.000 0.544 115 Y N -0.229 119.882 120.300 -0.316 0.000 2.467 115 Y HA 0.262 4.777 4.550 -0.059 0.000 0.250 115 Y C 1.017 176.847 175.900 -0.116 0.000 1.155 115 Y CA -0.086 57.875 58.100 -0.232 0.000 1.249 115 Y CB -0.263 38.060 38.460 -0.229 0.000 1.146 115 Y HN 0.213 nan 8.280 nan 0.000 0.524 116 N N 1.602 120.318 118.700 0.027 0.000 2.458 116 N HA 0.066 4.771 4.740 -0.058 0.000 0.270 116 N C -2.114 173.436 175.510 0.067 0.000 1.102 116 N CA -1.668 51.417 53.050 0.058 0.000 0.967 116 N CB 1.679 40.208 38.487 0.070 0.000 1.078 116 N HN -0.032 nan 8.380 nan 0.000 0.471 117 P HA -0.014 nan 4.420 nan 0.000 0.222 117 P C -0.078 177.268 177.300 0.078 0.000 1.147 117 P CA 1.061 64.191 63.100 0.049 0.000 0.790 117 P CB 0.362 32.084 31.700 0.036 0.000 0.780 118 D N -2.170 118.277 120.400 0.078 0.000 2.370 118 D HA 0.054 4.658 4.640 -0.058 0.000 0.230 118 D C 1.110 177.457 176.300 0.079 0.000 1.143 118 D CA -0.277 53.762 54.000 0.064 0.000 0.834 118 D CB -0.971 39.852 40.800 0.037 0.000 0.944 118 D HN -0.010 nan 8.370 nan 0.000 0.504 119 F N 1.774 121.710 119.950 -0.024 0.000 2.063 119 F HA -0.284 4.208 4.527 -0.058 0.000 0.298 119 F C 1.929 177.724 175.800 -0.009 0.000 1.105 119 F CA 1.672 59.654 58.000 -0.030 0.000 1.215 119 F CB 0.225 39.203 39.000 -0.037 0.000 0.972 119 F HN -0.063 nan 8.300 nan 0.000 0.483 120 E N 0.451 120.523 120.200 -0.214 0.000 2.150 120 E HA -0.186 4.129 4.350 -0.058 0.000 0.193 120 E C 2.221 178.687 176.600 -0.224 0.000 0.985 120 E CA 1.081 57.293 56.400 -0.315 0.000 0.814 120 E CB -0.321 29.334 29.700 -0.075 0.000 0.752 120 E HN 0.528 nan 8.360 nan 0.000 0.466 121 K N 0.364 120.690 120.400 -0.123 0.000 2.025 121 K HA -0.086 4.199 4.320 -0.058 0.000 0.207 121 K C 2.209 178.756 176.600 -0.087 0.000 1.049 121 K CA 0.955 57.197 56.287 -0.075 0.000 0.933 121 K CB 0.128 32.610 32.500 -0.030 0.000 0.714 121 K HN 0.025 nan 8.250 nan 0.000 0.438 122 Q N 0.566 120.305 119.800 -0.102 0.000 2.172 122 Q HA -0.134 4.170 4.340 -0.058 0.000 0.200 122 Q C 1.911 177.866 176.000 -0.076 0.000 0.964 122 Q CA 0.898 56.663 55.803 -0.064 0.000 0.855 122 Q CB -0.046 28.679 28.738 -0.023 0.000 0.918 122 Q HN 0.255 nan 8.270 nan 0.000 0.444 123 K N 0.710 120.968 120.400 -0.237 0.000 2.030 123 K HA -0.226 4.059 4.320 -0.058 0.000 0.222 123 K C -0.775 175.841 176.600 0.027 0.000 1.056 123 K CA 2.134 58.323 56.287 -0.164 0.000 0.957 123 K CB -0.813 31.445 32.500 -0.403 0.000 0.727 123 K HN 0.030 nan 8.250 nan 0.000 0.452 124 P HA -0.220 nan 4.420 nan 0.000 0.219 124 P C 0.806 178.134 177.300 0.046 0.000 1.158 124 P CA 1.592 64.695 63.100 0.005 0.000 0.895 124 P CB 0.008 31.695 31.700 -0.022 0.000 0.792 125 E N -2.031 118.201 120.200 0.053 0.000 2.106 125 E HA -0.121 4.194 4.350 -0.058 0.000 0.192 125 E C 1.799 178.453 176.600 0.090 0.000 0.984 125 E CA 0.830 57.266 56.400 0.059 0.000 0.806 125 E CB -0.883 28.850 29.700 0.056 0.000 0.750 125 E HN 0.299 nan 8.360 nan 0.000 0.458 126 F N 0.667 120.618 119.950 0.002 0.000 2.234 126 F HA 0.008 4.499 4.527 -0.059 0.000 0.296 126 F C 1.961 177.791 175.800 0.049 0.000 1.089 126 F CA 0.639 58.643 58.000 0.008 0.000 1.343 126 F CB -0.086 38.896 39.000 -0.031 0.000 1.040 126 F HN -0.083 nan 8.300 nan 0.000 0.498 127 L N 0.409 121.758 121.223 0.211 0.000 2.131 127 L HA -0.227 4.078 4.340 -0.058 0.000 0.210 127 L C 2.047 178.940 176.870 0.039 0.000 1.092 127 L CA 1.512 56.453 54.840 0.168 0.000 0.759 127 L CB -0.622 41.545 42.059 0.181 0.000 0.903 127 L HN 0.131 nan 8.230 nan 0.000 0.435 128 K N -0.781 119.622 120.400 0.005 0.000 2.366 128 K HA -0.071 4.214 4.320 -0.058 0.000 0.198 128 K C 1.875 178.444 176.600 -0.052 0.000 1.044 128 K CA 1.440 57.722 56.287 -0.009 0.000 0.973 128 K CB -0.220 32.278 32.500 -0.004 0.000 0.767 128 K HN 0.357 nan 8.250 nan 0.000 0.475 129 T N -1.373 113.099 114.554 -0.137 0.000 3.065 129 T HA 0.142 4.457 4.350 -0.058 0.000 0.252 129 T C 1.779 176.367 174.700 -0.186 0.000 1.099 129 T CA -0.049 61.940 62.100 -0.185 0.000 1.063 129 T CB -0.226 68.486 68.868 -0.260 0.000 0.948 129 T HN 0.044 nan 8.240 nan 0.000 0.506 130 I N 1.978 122.459 120.570 -0.149 0.000 2.127 130 I HA -0.070 4.065 4.170 -0.058 0.000 0.241 130 I C -0.525 175.592 176.117 -0.000 0.000 1.075 130 I CA 1.372 62.645 61.300 -0.045 0.000 1.334 130 I CB -1.423 36.642 38.000 0.109 0.000 1.040 130 I HN 0.230 nan 8.210 nan 0.000 0.405 131 P HA -0.175 nan 4.420 nan 0.000 0.216 131 P C 1.405 178.746 177.300 0.069 0.000 1.153 131 P CA 1.362 64.563 63.100 0.167 0.000 0.858 131 P CB 0.014 31.812 31.700 0.164 0.000 0.789 132 E N -0.373 119.823 120.200 -0.006 0.000 2.106 132 E HA -0.132 4.183 4.350 -0.058 0.000 0.192 132 E C 1.825 178.349 176.600 -0.127 0.000 0.984 132 E CA 1.199 57.568 56.400 -0.053 0.000 0.806 132 E CB -0.531 29.135 29.700 -0.056 0.000 0.750 132 E HN 0.288 nan 8.360 nan 0.000 0.458 133 K N -0.193 120.116 120.400 -0.153 0.000 2.001 133 K HA -0.036 4.249 4.320 -0.058 0.000 0.208 133 K C 2.097 178.583 176.600 -0.189 0.000 1.048 133 K CA 1.225 57.393 56.287 -0.197 0.000 0.932 133 K CB -0.094 32.267 32.500 -0.231 0.000 0.715 133 K HN 0.064 nan 8.250 nan 0.000 0.437 134 M N 1.315 120.775 119.600 -0.233 0.000 2.117 134 M HA -0.172 4.273 4.480 -0.058 0.000 0.262 134 M C 2.145 178.004 176.300 -0.734 0.000 1.065 134 M CA 1.564 56.624 55.300 -0.400 0.000 1.114 134 M CB -0.874 31.455 32.600 -0.452 0.000 1.361 134 M HN 0.121 nan 8.290 nan 0.000 0.408 135 K N 0.874 120.833 120.400 -0.735 0.000 2.044 135 K HA -0.181 4.104 4.320 -0.058 0.000 0.210 135 K C 1.986 178.430 176.600 -0.260 0.000 1.049 135 K CA 1.394 57.383 56.287 -0.497 0.000 0.927 135 K CB -0.214 32.238 32.500 -0.080 0.000 0.713 135 K HN 0.298 nan 8.250 nan 0.000 0.443 136 L N -0.170 120.912 121.223 -0.234 0.000 2.042 136 L HA -0.212 4.093 4.340 -0.058 0.000 0.210 136 L C 2.410 179.164 176.870 -0.194 0.000 1.076 136 L CA 1.416 56.120 54.840 -0.226 0.000 0.749 136 L CB -0.576 41.289 42.059 -0.323 0.000 0.893 136 L HN 0.215 nan 8.230 nan 0.000 0.432 137 Y N -0.887 119.322 120.300 -0.152 0.000 2.242 137 Y HA -0.218 4.297 4.550 -0.058 0.000 0.291 137 Y C 3.065 178.973 175.900 0.014 0.000 1.137 137 Y CA 1.599 59.690 58.100 -0.014 0.000 1.181 137 Y CB -0.476 37.947 38.460 -0.060 0.000 0.989 137 Y HN 0.114 nan 8.280 nan 0.000 0.527 138 S N -0.045 115.660 115.700 0.009 0.000 2.356 138 S HA -0.200 4.235 4.470 -0.058 0.000 0.223 138 S C 1.856 176.461 174.600 0.010 0.000 1.032 138 S CA 1.668 59.857 58.200 -0.019 0.000 1.005 138 S CB -0.217 62.933 63.200 -0.083 0.000 0.867 138 S HN 0.549 nan 8.310 nan 0.000 0.449 139 E N -0.386 119.825 120.200 0.017 0.000 2.106 139 E HA -0.097 4.218 4.350 -0.058 0.000 0.192 139 E C 1.774 178.401 176.600 0.046 0.000 0.984 139 E CA 1.113 57.529 56.400 0.027 0.000 0.806 139 E CB -0.293 29.424 29.700 0.027 0.000 0.750 139 E HN 0.608 nan 8.360 nan 0.000 0.458 140 F N 1.577 121.483 119.950 -0.074 0.000 2.095 140 F HA -0.212 4.279 4.527 -0.060 0.000 0.298 140 F C 2.126 177.853 175.800 -0.122 0.000 1.104 140 F CA 1.128 59.090 58.000 -0.063 0.000 1.232 140 F CB -0.260 38.733 39.000 -0.010 0.000 0.987 140 F HN -0.006 nan 8.300 nan 0.000 0.475 141 L N 0.088 121.222 121.223 -0.149 0.000 2.005 141 L HA 0.135 4.440 4.340 -0.058 0.000 0.207 141 L C 1.850 178.514 176.870 -0.343 0.000 1.072 141 L CA 1.776 56.322 54.840 -0.490 0.000 0.744 141 L CB -1.275 40.352 42.059 -0.719 0.000 0.895 141 L HN 0.492 nan 8.230 nan 0.000 0.433 142 G N -0.724 107.952 108.800 -0.206 0.000 2.591 142 G HA2 -0.390 3.535 3.960 -0.058 0.000 0.298 142 G HA3 -0.390 3.535 3.960 -0.058 0.000 0.298 142 G C 0.920 175.732 174.900 -0.147 0.000 1.195 142 G CA 0.427 45.440 45.100 -0.146 0.000 0.989 142 G HN 0.264 nan 8.290 nan 0.000 0.551 143 K N 1.356 121.674 120.400 -0.137 0.000 2.374 143 K HA 0.183 4.468 4.320 -0.058 0.000 0.196 143 K C 1.527 178.039 176.600 -0.147 0.000 1.023 143 K CA 0.013 56.229 56.287 -0.119 0.000 1.103 143 K CB 0.190 32.638 32.500 -0.087 0.000 0.848 143 K HN 0.459 nan 8.250 nan 0.000 0.528 144 R N 1.409 121.797 120.500 -0.187 0.000 2.643 144 R HA -0.003 4.302 4.340 -0.058 0.000 0.270 144 R C -1.291 174.853 176.300 -0.261 0.000 1.061 144 R CA -0.919 55.066 56.100 -0.192 0.000 1.107 144 R CB 0.312 30.488 30.300 -0.206 0.000 0.999 144 R HN -0.061 nan 8.270 nan 0.000 0.460 145 P HA -0.078 nan 4.420 nan 0.000 0.224 145 P C -0.674 176.082 177.300 -0.907 0.000 1.157 145 P CA 1.107 63.825 63.100 -0.635 0.000 0.799 145 P CB 0.361 31.708 31.700 -0.589 0.000 0.809 146 W N -2.742 118.588 121.300 0.049 0.000 3.029 146 W HA 0.406 5.042 4.660 -0.040 0.000 0.339 146 W C 0.842 177.341 176.519 -0.034 0.000 1.198 146 W CA -0.938 56.491 57.345 0.140 0.000 1.148 146 W CB 0.182 29.755 29.460 0.187 0.000 1.451 146 W HN -0.349 nan 8.180 nan 0.000 0.564 147 F N 1.097 121.204 119.950 0.261 0.000 2.216 147 F HA -0.144 4.346 4.527 -0.061 0.000 0.300 147 F C 2.168 178.025 175.800 0.095 0.000 1.085 147 F CA 2.105 60.170 58.000 0.107 0.000 1.326 147 F CB -0.531 38.528 39.000 0.098 0.000 1.027 147 F HN 0.484 nan 8.300 nan 0.000 0.497 148 A N -0.989 121.994 122.820 0.273 0.000 2.195 148 A HA 0.558 4.843 4.320 -0.058 0.000 0.210 148 A C 1.469 179.114 177.584 0.102 0.000 1.165 148 A CA 0.967 53.103 52.037 0.166 0.000 0.806 148 A CB -0.564 18.526 19.000 0.149 0.000 0.847 148 A HN 0.476 nan 8.150 nan 0.000 0.482 149 G N -0.700 108.174 108.800 0.123 0.000 2.286 149 G HA2 -0.052 3.873 3.960 -0.058 0.000 0.118 149 G HA3 -0.052 3.873 3.960 -0.058 0.000 0.118 149 G C -0.349 174.654 174.900 0.172 0.000 1.267 149 G CA 0.247 45.398 45.100 0.085 0.000 1.171 149 G HN -0.048 nan 8.290 nan 0.000 0.465 150 D N 1.499 121.992 120.400 0.154 0.000 2.310 150 D HA 0.120 4.725 4.640 -0.058 0.000 0.212 150 D C 1.053 177.528 176.300 0.292 0.000 0.965 150 D CA 1.664 55.777 54.000 0.189 0.000 0.879 150 D CB 0.049 40.919 40.800 0.117 0.000 0.921 150 D HN 0.697 nan 8.370 nan 0.000 0.510 151 K N -1.369 119.180 120.400 0.249 0.000 2.482 151 K HA 0.524 4.809 4.320 -0.058 0.000 0.257 151 K C -0.744 175.799 176.600 -0.095 0.000 0.969 151 K CA -0.964 55.389 56.287 0.110 0.000 0.842 151 K CB 1.995 34.536 32.500 0.069 0.000 1.359 151 K HN -0.343 nan 8.250 nan 0.000 0.441 152 V N 2.011 121.612 119.914 -0.522 0.000 2.585 152 V HA 0.181 4.266 4.120 -0.058 0.000 0.296 152 V C 0.207 176.221 176.094 -0.132 0.000 1.035 152 V CA 0.412 62.330 62.300 -0.638 0.000 1.084 152 V CB 0.434 31.698 31.823 -0.931 0.000 0.953 152 V HN 1.010 nan 8.190 nan 0.000 0.483 153 T N 1.413 115.978 114.554 0.017 0.000 2.887 153 T HA 0.436 4.751 4.350 -0.058 0.000 0.292 153 T C 0.648 175.486 174.700 0.230 0.000 1.087 153 T CA -0.161 62.014 62.100 0.125 0.000 1.009 153 T CB 1.230 70.153 68.868 0.093 0.000 1.203 153 T HN 0.607 nan 8.240 nan 0.000 0.518 154 Y N 1.506 121.893 120.300 0.145 0.000 2.298 154 Y HA -0.103 4.409 4.550 -0.063 0.000 0.287 154 Y C 2.026 178.084 175.900 0.263 0.000 1.164 154 Y CA 1.567 59.748 58.100 0.137 0.000 1.229 154 Y CB -1.472 36.975 38.460 -0.022 0.000 0.977 154 Y HN 0.420 nan 8.280 nan 0.000 0.538 155 V N -1.655 117.965 119.914 -0.490 0.000 2.759 155 V HA -0.194 3.891 4.120 -0.058 0.000 0.256 155 V C 1.770 177.860 176.094 -0.006 0.000 1.080 155 V CA 1.964 64.066 62.300 -0.330 0.000 1.101 155 V CB -0.611 30.982 31.823 -0.384 0.000 0.698 155 V HN 0.381 nan 8.190 nan 0.000 0.477 156 D N 0.421 120.938 120.400 0.195 0.000 2.219 156 D HA -0.093 4.512 4.640 -0.058 0.000 0.205 156 D C 1.882 178.236 176.300 0.091 0.000 0.970 156 D CA 1.493 55.695 54.000 0.338 0.000 0.851 156 D CB -0.150 40.937 40.800 0.478 0.000 0.943 156 D HN 0.586 nan 8.370 nan 0.000 0.488 157 F N 0.728 120.725 119.950 0.080 0.000 2.259 157 F HA -0.003 4.488 4.527 -0.060 0.000 0.298 157 F C 2.400 178.189 175.800 -0.019 0.000 1.088 157 F CA 0.423 58.422 58.000 -0.003 0.000 1.358 157 F CB -0.378 38.692 39.000 0.116 0.000 1.040 157 F HN -0.110 nan 8.300 nan 0.000 0.505 158 L N -0.575 120.746 121.223 0.163 0.000 2.044 158 L HA -0.131 4.174 4.340 -0.058 0.000 0.205 158 L C 2.710 179.533 176.870 -0.078 0.000 1.075 158 L CA 1.186 56.056 54.840 0.050 0.000 0.747 158 L CB -1.051 41.026 42.059 0.029 0.000 0.903 158 L HN 0.105 nan 8.230 nan 0.000 0.435 159 A N -0.753 121.948 122.820 -0.198 0.000 1.930 159 A HA -0.259 4.026 4.320 -0.058 0.000 0.217 159 A C 2.212 179.671 177.584 -0.209 0.000 1.175 159 A CA 1.278 53.056 52.037 -0.431 0.000 0.627 159 A CB -0.871 17.499 19.000 -1.050 0.000 0.815 159 A HN 0.470 nan 8.150 nan 0.000 0.443 160 Y N 1.250 121.471 120.300 -0.132 0.000 2.081 160 Y HA -0.326 4.193 4.550 -0.052 0.000 0.280 160 Y C 2.056 177.897 175.900 -0.098 0.000 1.163 160 Y CA 2.456 60.447 58.100 -0.181 0.000 1.135 160 Y CB -0.533 37.316 38.460 -1.018 0.000 0.970 160 Y HN 0.448 nan 8.280 nan 0.000 0.498 161 D N -0.122 120.194 120.400 -0.140 0.000 2.104 161 D HA -0.225 4.380 4.640 -0.058 0.000 0.194 161 D C 2.019 178.255 176.300 -0.105 0.000 0.994 161 D CA 1.746 55.711 54.000 -0.058 0.000 0.830 161 D CB -0.447 40.452 40.800 0.165 0.000 0.959 161 D HN 0.397 nan 8.370 nan 0.000 0.452 162 I N 0.054 120.566 120.570 -0.097 0.000 2.286 162 I HA -0.075 4.060 4.170 -0.058 0.000 0.245 162 I C 2.096 178.210 176.117 -0.003 0.000 1.104 162 I CA 0.935 62.225 61.300 -0.018 0.000 1.397 162 I CB -0.362 37.613 38.000 -0.042 0.000 1.072 162 I HN 0.155 nan 8.210 nan 0.000 0.417 163 L N -0.192 120.914 121.223 -0.195 0.000 2.093 163 L HA -0.202 4.103 4.340 -0.058 0.000 0.208 163 L C 2.177 179.034 176.870 -0.021 0.000 1.085 163 L CA 1.717 56.469 54.840 -0.147 0.000 0.755 163 L CB -0.665 41.282 42.059 -0.186 0.000 0.904 163 L HN 0.259 nan 8.230 nan 0.000 0.435 164 D N -0.343 119.951 120.400 -0.177 0.000 2.097 164 D HA -0.219 4.386 4.640 -0.058 0.000 0.195 164 D C 2.248 178.593 176.300 0.076 0.000 0.989 164 D CA 1.373 55.299 54.000 -0.123 0.000 0.827 164 D CB 0.112 40.641 40.800 -0.452 0.000 0.966 164 D HN 0.256 nan 8.370 nan 0.000 0.456 165 Q N -1.174 118.666 119.800 0.067 0.000 2.061 165 Q HA -0.202 4.103 4.340 -0.058 0.000 0.204 165 Q C 2.152 178.279 176.000 0.212 0.000 0.984 165 Q CA 1.289 57.178 55.803 0.144 0.000 0.846 165 Q CB -0.315 28.481 28.738 0.097 0.000 0.902 165 Q HN 0.481 nan 8.270 nan 0.000 0.421 166 Y N -0.137 120.245 120.300 0.137 0.000 2.224 166 Y HA -0.245 4.269 4.550 -0.059 0.000 0.289 166 Y C 2.268 178.336 175.900 0.279 0.000 1.146 166 Y CA 1.608 59.816 58.100 0.180 0.000 1.182 166 Y CB -0.332 38.185 38.460 0.095 0.000 0.983 166 Y HN 0.331 nan 8.280 nan 0.000 0.524 167 H N -0.586 118.636 119.070 0.254 0.000 2.389 167 H HA -0.131 4.390 4.556 -0.059 0.000 0.299 167 H C 2.052 177.496 175.328 0.195 0.000 1.081 167 H CA 1.423 57.589 56.048 0.196 0.000 1.345 167 H CB -0.043 29.800 29.762 0.135 0.000 1.393 167 H HN 0.310 nan 8.280 nan 0.000 0.520 168 I N -0.112 120.589 120.570 0.218 0.000 2.353 168 I HA -0.245 3.890 4.170 -0.058 0.000 0.248 168 I C 2.218 178.515 176.117 0.299 0.000 1.119 168 I CA 0.703 62.125 61.300 0.203 0.000 1.417 168 I CB -0.276 37.892 38.000 0.281 0.000 1.078 168 I HN 0.200 nan 8.210 nan 0.000 0.421 169 F N 1.643 121.660 119.950 0.111 0.000 2.186 169 F HA -0.123 4.368 4.527 -0.059 0.000 0.299 169 F C 1.226 176.982 175.800 -0.074 0.000 1.090 169 F CA 1.131 59.015 58.000 -0.194 0.000 1.307 169 F CB 0.335 39.014 39.000 -0.536 0.000 1.019 169 F HN -0.062 nan 8.300 nan 0.000 0.489 170 E N -0.236 120.075 120.200 0.186 0.000 2.621 170 E HA 0.281 4.596 4.350 -0.058 0.000 0.263 170 E C -2.148 174.537 176.600 0.143 0.000 1.033 170 E CA -2.843 53.638 56.400 0.135 0.000 0.778 170 E CB 0.933 30.804 29.700 0.285 0.000 1.426 170 E HN -0.091 nan 8.360 nan 0.000 0.394 171 P HA -0.215 nan 4.420 nan 0.000 0.218 171 P C 0.533 177.919 177.300 0.144 0.000 1.150 171 P CA 1.256 64.322 63.100 -0.056 0.000 0.841 171 P CB 0.360 32.023 31.700 -0.061 0.000 0.784 172 K N -1.083 119.411 120.400 0.157 0.000 2.374 172 K HA 0.091 4.376 4.320 -0.058 0.000 0.196 172 K C 1.817 178.539 176.600 0.203 0.000 1.023 172 K CA 0.353 56.741 56.287 0.169 0.000 1.103 172 K CB -1.132 31.427 32.500 0.098 0.000 0.848 172 K HN 0.341 nan 8.250 nan 0.000 0.528 173 C N -0.520 118.945 119.300 0.275 0.000 2.419 173 C HA 0.028 4.453 4.460 -0.058 0.000 0.281 173 C C 1.739 176.925 174.990 0.327 0.000 1.336 173 C CA 0.114 59.306 59.018 0.290 0.000 1.770 173 C CB -0.910 27.020 27.740 0.317 0.000 1.929 173 C HN 0.149 nan 8.230 nan 0.000 0.509 174 L N 0.965 122.351 121.223 0.272 0.000 2.607 174 L HA 0.227 4.532 4.340 -0.058 0.000 0.228 174 L C 1.800 178.767 176.870 0.162 0.000 1.123 174 L CA 1.021 56.016 54.840 0.258 0.000 0.890 174 L CB -0.759 41.320 42.059 0.032 0.000 1.103 174 L HN 0.206 nan 8.230 nan 0.000 0.468 175 D N 0.519 120.978 120.400 0.099 0.000 2.149 175 D HA -0.124 4.481 4.640 -0.058 0.000 0.198 175 D C 2.036 178.270 176.300 -0.110 0.000 0.990 175 D CA 1.462 55.471 54.000 0.014 0.000 0.839 175 D CB 0.224 41.042 40.800 0.031 0.000 0.948 175 D HN 0.291 nan 8.370 nan 0.000 0.460 176 A N -0.595 122.039 122.820 -0.309 0.000 2.238 176 A HA 0.075 4.360 4.320 -0.058 0.000 0.208 176 A C 0.008 177.082 177.584 -0.851 0.000 1.177 176 A CA 0.066 51.717 52.037 -0.644 0.000 0.804 176 A CB -0.281 18.198 19.000 -0.869 0.000 0.823 176 A HN 0.084 nan 8.150 nan 0.000 0.482 177 F N -1.293 118.669 119.950 0.020 0.000 2.686 177 F HA 0.362 4.854 4.527 -0.058 0.000 0.365 177 F C -2.196 173.611 175.800 0.012 0.000 1.196 177 F CA -2.286 55.724 58.000 0.016 0.000 1.198 177 F CB 1.278 40.293 39.000 0.025 0.000 1.454 177 F HN -0.048 nan 8.300 nan 0.000 0.539 178 P HA -0.185 nan 4.420 nan 0.000 0.215 178 P C 1.562 178.906 177.300 0.074 0.000 1.153 178 P CA 1.474 64.613 63.100 0.066 0.000 0.853 178 P CB 0.209 31.924 31.700 0.025 0.000 0.788 179 N N 0.254 119.000 118.700 0.077 0.000 2.149 179 N HA -0.170 4.535 4.740 -0.058 0.000 0.188 179 N C 1.566 177.130 175.510 0.090 0.000 1.019 179 N CA 1.630 54.708 53.050 0.046 0.000 0.857 179 N CB -1.476 37.011 38.487 0.001 0.000 0.997 179 N HN 0.219 nan 8.380 nan 0.000 0.426 180 L N -0.034 121.267 121.223 0.130 0.000 2.072 180 L HA 0.015 4.320 4.340 -0.058 0.000 0.205 180 L C 2.442 179.425 176.870 0.187 0.000 1.079 180 L CA 1.070 56.014 54.840 0.173 0.000 0.752 180 L CB -0.354 41.781 42.059 0.125 0.000 0.906 180 L HN 0.131 nan 8.230 nan 0.000 0.436 181 K N 0.066 120.534 120.400 0.112 0.000 2.097 181 K HA -0.167 4.117 4.320 -0.058 0.000 0.206 181 K C 1.667 178.315 176.600 0.080 0.000 1.049 181 K CA 1.436 57.760 56.287 0.062 0.000 0.933 181 K CB -0.183 32.338 32.500 0.035 0.000 0.717 181 K HN 0.224 nan 8.250 nan 0.000 0.442 182 D N 0.519 120.966 120.400 0.078 0.000 2.144 182 D HA -0.165 4.440 4.640 -0.058 0.000 0.199 182 D C 1.608 177.932 176.300 0.039 0.000 0.984 182 D CA 0.895 54.920 54.000 0.041 0.000 0.834 182 D CB -0.218 40.588 40.800 0.010 0.000 0.955 182 D HN 0.112 nan 8.370 nan 0.000 0.465 183 F N 1.275 121.212 119.950 -0.020 0.000 2.186 183 F HA -0.074 4.418 4.527 -0.058 0.000 0.299 183 F C 2.008 177.901 175.800 0.155 0.000 1.090 183 F CA 0.980 58.978 58.000 -0.003 0.000 1.307 183 F CB -0.266 38.760 39.000 0.043 0.000 1.019 183 F HN -0.119 nan 8.300 nan 0.000 0.489 184 L N 0.050 121.300 121.223 0.045 0.000 2.046 184 L HA -0.173 4.132 4.340 -0.058 0.000 0.208 184 L C 2.825 179.756 176.870 0.102 0.000 1.077 184 L CA 1.206 56.117 54.840 0.118 0.000 0.747 184 L CB -1.306 40.863 42.059 0.183 0.000 0.896 184 L HN 0.271 nan 8.230 nan 0.000 0.432 185 A N 0.054 122.903 122.820 0.048 0.000 1.930 185 A HA -0.218 4.067 4.320 -0.058 0.000 0.217 185 A C 2.408 179.988 177.584 -0.007 0.000 1.175 185 A CA 1.578 53.637 52.037 0.036 0.000 0.627 185 A CB -0.473 18.543 19.000 0.026 0.000 0.815 185 A HN 0.303 nan 8.150 nan 0.000 0.443 186 R N -1.734 118.727 120.500 -0.066 0.000 2.075 186 R HA -0.090 4.215 4.340 -0.058 0.000 0.232 186 R C 1.910 178.228 176.300 0.031 0.000 1.126 186 R CA 1.690 57.746 56.100 -0.073 0.000 0.963 186 R CB -0.450 29.698 30.300 -0.253 0.000 0.858 186 R HN 0.496 nan 8.270 nan 0.000 0.435 187 F N 1.595 121.419 119.950 -0.209 0.000 2.102 187 F HA -0.121 4.375 4.527 -0.052 0.000 0.298 187 F C 1.705 177.324 175.800 -0.301 0.000 1.105 187 F CA 1.751 59.588 58.000 -0.272 0.000 1.239 187 F CB 0.053 38.698 39.000 -0.592 0.000 0.991 187 F HN 0.082 nan 8.300 nan 0.000 0.474 188 E N -0.470 119.687 120.200 -0.071 0.000 2.338 188 E HA -0.106 4.209 4.350 -0.058 0.000 0.197 188 E C 2.234 178.770 176.600 -0.106 0.000 1.007 188 E CA 0.696 57.042 56.400 -0.090 0.000 0.849 188 E CB -0.448 29.283 29.700 0.051 0.000 0.774 188 E HN 0.564 nan 8.360 nan 0.000 0.506 189 G N 0.880 109.630 108.800 -0.084 0.000 2.712 189 G HA2 0.010 3.935 3.960 -0.058 0.000 0.212 189 G HA3 0.010 3.935 3.960 -0.058 0.000 0.212 189 G C 0.593 175.452 174.900 -0.068 0.000 1.142 189 G CA -0.288 44.780 45.100 -0.052 0.000 0.789 189 G HN 0.027 nan 8.290 nan 0.000 0.535 190 L N 1.045 122.182 121.223 -0.143 0.000 2.513 190 L HA 0.104 4.409 4.340 -0.058 0.000 0.272 190 L C 1.878 178.698 176.870 -0.084 0.000 1.187 190 L CA -0.379 54.392 54.840 -0.115 0.000 0.895 190 L CB 0.814 42.734 42.059 -0.232 0.000 1.147 190 L HN 0.131 nan 8.230 nan 0.000 0.483 191 K N 3.624 123.996 120.400 -0.047 0.000 2.032 191 K HA -0.263 4.022 4.320 -0.058 0.000 0.218 191 K C 1.686 178.259 176.600 -0.045 0.000 1.054 191 K CA 2.170 58.429 56.287 -0.046 0.000 0.941 191 K CB 0.049 32.522 32.500 -0.046 0.000 0.720 191 K HN 0.545 nan 8.250 nan 0.000 0.449 192 K N 0.004 120.372 120.400 -0.054 0.000 2.209 192 K HA -0.096 4.189 4.320 -0.058 0.000 0.204 192 K C 2.072 178.679 176.600 0.010 0.000 1.048 192 K CA 1.090 57.357 56.287 -0.034 0.000 0.940 192 K CB -0.046 32.405 32.500 -0.083 0.000 0.729 192 K HN 0.234 nan 8.250 nan 0.000 0.451 193 I N 0.661 121.214 120.570 -0.028 0.000 2.233 193 I HA -0.201 3.934 4.170 -0.058 0.000 0.243 193 I C 2.538 178.644 176.117 -0.019 0.000 1.093 193 I CA 1.204 62.479 61.300 -0.043 0.000 1.380 193 I CB -1.227 36.595 38.000 -0.297 0.000 1.067 193 I HN 0.121 nan 8.210 nan 0.000 0.413 194 S N 0.856 116.522 115.700 -0.057 0.000 2.368 194 S HA -0.140 4.295 4.470 -0.058 0.000 0.225 194 S C 2.234 176.810 174.600 -0.040 0.000 1.030 194 S CA 1.536 59.702 58.200 -0.057 0.000 0.999 194 S CB -0.129 63.043 63.200 -0.048 0.000 0.844 194 S HN 0.461 nan 8.310 nan 0.000 0.459 195 A N 0.225 123.042 122.820 -0.004 0.000 1.873 195 A HA -0.042 4.243 4.320 -0.058 0.000 0.215 195 A C 2.051 179.672 177.584 0.061 0.000 1.186 195 A CA 1.680 53.728 52.037 0.019 0.000 0.616 195 A CB -1.271 17.745 19.000 0.026 0.000 0.823 195 A HN 0.741 nan 8.150 nan 0.000 0.442 196 Y N 0.619 120.887 120.300 -0.052 0.000 2.165 196 Y HA -0.206 4.319 4.550 -0.041 0.000 0.286 196 Y C 2.219 178.052 175.900 -0.111 0.000 1.155 196 Y CA 2.024 60.113 58.100 -0.018 0.000 1.164 196 Y CB -0.458 38.023 38.460 0.036 0.000 0.978 196 Y HN 0.309 nan 8.280 nan 0.000 0.513 197 M N -0.319 119.070 119.600 -0.352 0.000 2.358 197 M HA -0.180 4.265 4.480 -0.058 0.000 0.264 197 M C 1.603 177.595 176.300 -0.514 0.000 1.064 197 M CA 1.671 56.435 55.300 -0.894 0.000 1.093 197 M CB -0.199 31.942 32.600 -0.765 0.000 1.401 197 M HN 0.084 nan 8.290 nan 0.000 0.440 198 K N 0.116 120.379 120.400 -0.229 0.000 2.404 198 K HA 0.076 4.361 4.320 -0.058 0.000 0.194 198 K C 0.840 177.411 176.600 -0.048 0.000 1.023 198 K CA -0.025 56.200 56.287 -0.103 0.000 1.094 198 K CB 0.315 32.782 32.500 -0.056 0.000 0.841 198 K HN 0.302 nan 8.250 nan 0.000 0.523 199 S N -0.272 115.397 115.700 -0.051 0.000 2.669 199 S HA 0.065 4.500 4.470 -0.058 0.000 0.270 199 S C 1.310 175.929 174.600 0.031 0.000 1.225 199 S CA -0.300 57.909 58.200 0.014 0.000 0.991 199 S CB 1.619 64.865 63.200 0.078 0.000 0.987 199 S HN 0.147 nan 8.310 nan 0.000 0.552 200 S N 0.654 116.382 115.700 0.047 0.000 2.481 200 S HA -0.014 4.421 4.470 -0.058 0.000 0.231 200 S C 1.559 176.198 174.600 0.064 0.000 0.996 200 S CA 0.166 58.395 58.200 0.047 0.000 0.942 200 S CB -0.488 62.734 63.200 0.037 0.000 0.768 200 S HN 0.760 nan 8.310 nan 0.000 0.520 201 R N -0.630 119.929 120.500 0.099 0.000 2.236 201 R HA 0.169 4.474 4.340 -0.058 0.000 0.208 201 R C -0.038 176.332 176.300 0.116 0.000 1.036 201 R CA 0.133 56.333 56.100 0.166 0.000 1.001 201 R CB -0.221 30.289 30.300 0.351 0.000 0.896 201 R HN 0.512 nan 8.270 nan 0.000 0.464 202 Y N 1.652 121.811 120.300 -0.235 0.000 2.632 202 Y HA 0.048 4.562 4.550 -0.060 0.000 0.329 202 Y C -0.249 175.596 175.900 -0.092 0.000 1.174 202 Y CA -0.012 57.863 58.100 -0.374 0.000 1.469 202 Y CB 0.335 38.498 38.460 -0.494 0.000 1.242 202 Y HN -0.046 nan 8.280 nan 0.000 0.540 203 L N 6.834 127.800 121.223 -0.429 0.000 2.417 203 L HA 0.249 4.554 4.340 -0.058 0.000 0.259 203 L C 0.513 177.064 176.870 -0.531 0.000 1.023 203 L CA -0.023 54.621 54.840 -0.326 0.000 0.901 203 L CB 0.951 42.964 42.059 -0.077 0.000 1.227 203 L HN 0.814 nan 8.230 nan 0.000 0.454 204 S N 1.692 116.983 115.700 -0.682 0.000 2.371 204 S HA 0.094 4.529 4.470 -0.058 0.000 0.221 204 S C 0.707 175.082 174.600 -0.375 0.000 1.036 204 S CA 1.214 59.065 58.200 -0.582 0.000 0.965 204 S CB 0.125 63.117 63.200 -0.345 0.000 0.845 204 S HN 0.780 nan 8.310 nan 0.000 0.475 205 T N 0.384 114.768 114.554 -0.284 0.000 2.883 205 T HA 0.627 4.942 4.350 -0.058 0.000 0.301 205 T C -3.230 171.345 174.700 -0.209 0.000 1.158 205 T CA -1.679 60.262 62.100 -0.265 0.000 1.007 205 T CB 1.419 70.135 68.868 -0.254 0.000 1.186 205 T HN 0.026 nan 8.240 nan 0.000 0.499 206 P HA 0.418 nan 4.420 nan 0.000 0.272 206 P C 0.400 177.521 177.300 -0.299 0.000 1.223 206 P CA -0.561 62.377 63.100 -0.270 0.000 0.784 206 P CB 1.073 32.648 31.700 -0.209 0.000 0.923 207 I N -0.312 119.989 120.570 -0.449 0.000 2.494 207 I HA -0.035 4.100 4.170 -0.058 0.000 0.250 207 I C 0.793 176.553 176.117 -0.594 0.000 1.112 207 I CA 0.997 61.937 61.300 -0.601 0.000 1.438 207 I CB -0.145 37.323 38.000 -0.887 0.000 1.111 207 I HN 0.162 nan 8.210 nan 0.000 0.431 208 F N 0.105 120.003 119.950 -0.088 0.000 2.518 208 F HA 0.364 4.857 4.527 -0.057 0.000 0.338 208 F C 1.024 176.754 175.800 -0.117 0.000 1.065 208 F CA -1.433 56.548 58.000 -0.032 0.000 1.012 208 F CB 0.560 39.542 39.000 -0.030 0.000 1.297 208 F HN -0.187 nan 8.300 nan 0.000 0.489 209 S N -0.161 115.621 115.700 0.137 0.000 2.608 209 S HA 0.221 4.656 4.470 -0.058 0.000 0.261 209 S C 0.969 175.443 174.600 -0.211 0.000 1.314 209 S CA -0.613 57.517 58.200 -0.118 0.000 0.992 209 S CB 0.737 63.802 63.200 -0.225 0.000 0.935 209 S HN 0.626 nan 8.310 nan 0.000 0.564 210 K N -0.427 119.782 120.400 -0.317 0.000 2.127 210 K HA -0.102 4.183 4.320 -0.058 0.000 0.208 210 K C 1.797 178.156 176.600 -0.402 0.000 1.047 210 K CA 1.240 57.329 56.287 -0.329 0.000 0.927 210 K CB -0.533 31.729 32.500 -0.396 0.000 0.716 210 K HN 0.433 nan 8.250 nan 0.000 0.450 211 L N 0.545 121.425 121.223 -0.572 0.000 2.191 211 L HA -0.054 4.251 4.340 -0.058 0.000 0.212 211 L C 0.896 177.473 176.870 -0.488 0.000 1.103 211 L CA 1.077 55.640 54.840 -0.461 0.000 0.769 211 L CB -0.912 40.934 42.059 -0.356 0.000 0.908 211 L HN 0.113 nan 8.230 nan 0.000 0.438 212 A N -1.217 121.164 122.820 -0.732 0.000 2.346 212 A HA 0.125 4.410 4.320 -0.058 0.000 0.255 212 A C 1.011 178.256 177.584 -0.565 0.000 1.113 212 A CA -0.117 51.286 52.037 -1.057 0.000 0.798 212 A CB 0.161 18.530 19.000 -1.052 0.000 1.073 212 A HN 0.380 nan 8.150 nan 0.000 0.502 213 Q N -1.710 117.740 119.800 -0.583 0.000 2.356 213 Q HA 0.097 4.402 4.340 -0.058 0.000 0.205 213 Q C -0.746 174.960 176.000 -0.491 0.000 0.901 213 Q CA 0.320 55.828 55.803 -0.490 0.000 0.938 213 Q CB 0.584 28.978 28.738 -0.573 0.000 1.081 213 Q HN 0.684 nan 8.270 nan 0.000 0.517 214 W N -0.352 120.578 121.300 -0.615 0.000 3.217 214 W HA 0.330 4.954 4.660 -0.059 0.000 0.323 214 W C -0.026 176.447 176.519 -0.077 0.000 1.216 214 W CA -0.479 56.644 57.345 -0.371 0.000 1.194 214 W CB 1.241 30.432 29.460 -0.448 0.000 1.397 214 W HN -0.128 nan 8.180 nan 0.000 0.537 215 S N 3.068 118.151 115.700 -1.028 0.000 3.549 215 S HA -0.299 4.136 4.470 -0.058 0.000 0.366 215 S C 0.850 175.212 174.600 -0.396 0.000 1.012 215 S CA 1.557 59.190 58.200 -0.945 0.000 1.141 215 S CB -1.264 61.100 63.200 -1.393 0.000 0.910 215 S HN 0.707 nan 8.310 nan 0.000 0.471 216 N N 0.452 118.975 118.700 -0.295 0.000 2.299 216 N HA 0.069 4.774 4.740 -0.058 0.000 0.187 216 N C 0.162 175.567 175.510 -0.175 0.000 1.099 216 N CA 0.203 53.133 53.050 -0.199 0.000 0.867 216 N CB 0.132 38.488 38.487 -0.218 0.000 0.974 216 N HN 0.843 nan 8.380 nan 0.000 0.477 217 K N 0.000 120.284 120.400 -0.193 0.000 2.780 217 K HA 0.000 4.285 4.320 -0.058 0.000 0.191 217 K CA 0.000 56.199 56.287 -0.146 0.000 0.838 217 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543