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 1red_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIQPGTGYNN GYFYSYWNDG HGGVTYTNGP GGQFSVNWSN SGNFVGGKGW DATA SEQUENCE QPGTKNKVIN FSGSYNPNGN SYLSVYGWSR NPLIEYYIVE NFGTYNPSTG DATA SEQUENCE ATKLGEVTSD GSVYDIYRTQ RVNQPSIIGT ATFYQYWSVR RNHRSSGSVN DATA SEQUENCE TANHFNAWAQ QGLTLGTMDY QIVAVEGYFS SGSASITVS 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.688 174.700 -0.020 0.000 1.109 2 T CA 0.000 62.057 62.100 -0.071 0.000 1.349 2 T CB 0.000 68.833 68.868 -0.059 0.000 0.612 3 I N -0.414 120.171 120.570 0.025 0.000 3.145 3 I HA 0.708 4.878 4.170 0.000 0.000 0.313 3 I C -0.417 175.807 176.117 0.178 0.000 1.122 3 I CA -1.321 60.026 61.300 0.079 0.000 0.987 3 I CB 1.878 39.920 38.000 0.070 0.000 1.236 3 I HN 0.429 nan 8.210 nan 0.000 0.453 4 Q N 1.402 121.297 119.800 0.159 0.000 2.249 4 Q HA 0.422 4.762 4.340 0.000 0.000 0.226 4 Q C -2.372 173.731 176.000 0.172 0.000 0.983 4 Q CA -1.595 54.305 55.803 0.161 0.000 0.930 4 Q CB 0.438 29.210 28.738 0.056 0.000 1.193 4 Q HN 0.427 nan 8.270 nan 0.000 0.508 5 P HA 0.002 nan 4.420 nan 0.000 0.261 5 P C -0.602 176.657 177.300 -0.069 0.000 1.173 5 P CA 0.611 63.524 63.100 -0.312 0.000 0.760 5 P CB 0.361 31.781 31.700 -0.468 0.000 0.783 6 G N 0.881 109.668 108.800 -0.022 0.000 2.320 6 G HA2 0.550 4.511 3.960 0.000 0.000 0.296 6 G HA3 0.550 4.511 3.960 0.000 0.000 0.296 6 G C -1.342 173.518 174.900 -0.068 0.000 1.306 6 G CA -0.255 44.845 45.100 0.001 0.000 0.836 6 G HN 0.616 nan 8.290 nan 0.000 0.517 7 T N -3.038 111.369 114.554 -0.245 0.000 2.883 7 T HA 1.011 5.362 4.350 0.000 0.000 0.296 7 T C 0.308 174.439 174.700 -0.949 0.000 1.117 7 T CA 0.391 62.047 62.100 -0.740 0.000 1.006 7 T CB 1.923 70.474 68.868 -0.528 0.000 1.191 7 T HN 2.598 nan 8.240 nan 0.000 0.508 8 G N -0.120 107.731 108.800 -1.583 0.000 2.351 8 G HA2 0.414 4.374 3.960 0.000 0.000 0.279 8 G HA3 0.414 4.374 3.960 0.000 0.000 0.279 8 G C -2.423 171.801 174.900 -1.126 0.000 1.297 8 G CA -0.948 43.549 45.100 -1.004 0.000 0.886 8 G HN 0.783 nan 8.290 nan 0.000 0.493 9 Y N 0.877 121.116 120.300 -0.102 0.000 2.393 9 Y HA 0.694 5.244 4.550 0.000 0.000 0.341 9 Y C 0.311 176.374 175.900 0.273 0.000 0.988 9 Y CA -0.851 57.312 58.100 0.105 0.000 1.078 9 Y CB 2.353 40.872 38.460 0.099 0.000 1.203 9 Y HN 0.546 nan 8.280 nan 0.000 0.453 10 N N 3.038 122.005 118.700 0.445 0.000 2.480 10 N HA 0.153 4.894 4.740 0.000 0.000 0.289 10 N C -1.056 174.613 175.510 0.265 0.000 1.073 10 N CA -0.261 52.973 53.050 0.308 0.000 0.885 10 N CB 0.719 39.324 38.487 0.197 0.000 1.421 10 N HN 0.835 nan 8.380 nan 0.000 0.503 11 N N 2.635 121.453 118.700 0.196 0.000 2.708 11 N HA -0.207 4.534 4.740 0.000 0.000 0.249 11 N C 0.833 176.461 175.510 0.197 0.000 1.097 11 N CA 1.673 54.832 53.050 0.181 0.000 0.710 11 N CB -1.370 37.224 38.487 0.177 0.000 1.032 11 N HN 1.029 nan 8.380 nan 0.000 0.551 12 G N -2.583 106.290 108.800 0.122 0.000 2.213 12 G HA2 -0.301 3.659 3.960 0.000 0.000 0.226 12 G HA3 -0.301 3.659 3.960 0.000 0.000 0.226 12 G C -0.333 174.397 174.900 -0.284 0.000 0.992 12 G CA 0.224 45.267 45.100 -0.096 0.000 0.632 12 G HN 0.399 nan 8.290 nan 0.000 0.511 13 Y N -0.361 120.025 120.300 0.143 0.000 2.446 13 Y HA 0.672 5.222 4.550 -0.000 0.000 0.345 13 Y C 0.233 176.254 175.900 0.202 0.000 0.984 13 Y CA -1.505 56.640 58.100 0.074 0.000 1.058 13 Y CB 1.262 39.665 38.460 -0.096 0.000 1.220 13 Y HN 0.175 nan 8.280 nan 0.000 0.455 14 F N 4.653 124.678 119.950 0.124 0.000 2.471 14 F HA 0.371 4.898 4.527 0.000 0.000 0.353 14 F C -0.734 174.994 175.800 -0.120 0.000 1.113 14 F CA -0.712 57.147 58.000 -0.236 0.000 1.262 14 F CB 0.180 39.029 39.000 -0.252 0.000 1.146 14 F HN 0.416 nan 8.300 nan 0.000 0.578 15 Y N 1.918 121.540 120.300 -1.129 0.000 2.576 15 Y HA 0.698 5.248 4.550 0.000 0.000 0.346 15 Y C -1.280 173.883 175.900 -1.228 0.000 1.018 15 Y CA -1.599 55.999 58.100 -0.836 0.000 1.050 15 Y CB 1.372 39.617 38.460 -0.358 0.000 1.280 15 Y HN 0.594 nan 8.280 nan 0.000 0.474 16 S N 2.226 117.580 115.700 -0.576 0.000 2.603 16 S HA 0.531 5.001 4.470 0.000 0.000 0.274 16 S C -2.593 171.858 174.600 -0.248 0.000 1.168 16 S CA -0.447 57.452 58.200 -0.502 0.000 0.963 16 S CB 0.767 63.630 63.200 -0.562 0.000 1.078 16 S HN 0.840 nan 8.310 nan 0.000 0.477 17 Y N 4.756 124.852 120.300 -0.340 0.000 2.346 17 Y HA 0.717 5.267 4.550 0.000 0.000 0.332 17 Y C -1.612 174.238 175.900 -0.084 0.000 0.985 17 Y CA -1.342 56.512 58.100 -0.409 0.000 1.112 17 Y CB 1.128 39.085 38.460 -0.839 0.000 1.170 17 Y HN 0.847 nan 8.280 nan 0.000 0.447 18 W N 8.372 129.364 121.300 -0.512 0.000 3.032 18 W HA 0.618 5.278 4.660 0.000 0.000 0.335 18 W C -1.973 174.316 176.519 -0.384 0.000 1.154 18 W CA -0.618 56.449 57.345 -0.463 0.000 1.204 18 W CB 1.491 30.843 29.460 -0.179 0.000 1.416 18 W HN 0.714 nan 8.180 nan 0.000 0.521 19 N N 1.619 119.344 118.700 -1.625 0.000 2.591 19 N HA 0.235 4.975 4.740 0.000 0.000 0.263 19 N C -0.313 174.214 175.510 -1.638 0.000 1.308 19 N CA -0.482 51.708 53.050 -1.433 0.000 0.837 19 N CB 1.461 39.559 38.487 -0.649 0.000 1.548 19 N HN 0.379 nan 8.380 nan 0.000 0.493 20 D N -0.724 119.020 120.400 -1.093 0.000 2.363 20 D HA 0.143 4.783 4.640 0.000 0.000 0.226 20 D C 1.182 177.346 176.300 -0.228 0.000 1.020 20 D CA 0.821 54.534 54.000 -0.478 0.000 0.892 20 D CB -0.629 40.094 40.800 -0.128 0.000 0.900 20 D HN 1.103 nan 8.370 nan 0.000 0.531 21 G N 0.156 108.794 108.800 -0.270 0.000 2.175 21 G HA2 -0.372 3.588 3.960 0.000 0.000 0.244 21 G HA3 -0.372 3.588 3.960 0.000 0.000 0.244 21 G C 0.951 175.808 174.900 -0.072 0.000 0.982 21 G CA 0.394 45.406 45.100 -0.147 0.000 0.641 21 G HN 0.542 nan 8.290 nan 0.000 0.527 22 H N 1.454 120.432 119.070 -0.155 0.000 2.421 22 H HA 0.253 4.810 4.556 0.000 0.000 0.298 22 H C 1.626 176.894 175.328 -0.099 0.000 1.087 22 H CA 3.021 59.002 56.048 -0.110 0.000 1.330 22 H CB -0.120 29.537 29.762 -0.174 0.000 1.388 22 H HN 1.772 nan 8.280 nan 0.000 0.526 23 G N -1.900 106.916 108.800 0.026 0.000 2.707 23 G HA2 0.114 4.075 3.960 0.000 0.000 0.686 23 G HA3 0.114 4.075 3.960 0.000 0.000 0.686 23 G C 0.657 175.612 174.900 0.091 0.000 1.315 23 G CA 0.272 45.374 45.100 0.003 0.000 0.832 23 G HN 1.091 nan 8.290 nan 0.000 0.573 24 G N -2.561 106.261 108.800 0.036 0.000 2.144 24 G HA2 0.194 4.154 3.960 0.000 0.000 0.218 24 G HA3 0.194 4.154 3.960 0.000 0.000 0.218 24 G C 0.251 175.169 174.900 0.029 0.000 0.988 24 G CA 0.846 45.980 45.100 0.056 0.000 0.659 24 G HN 2.035 nan 8.290 nan 0.000 0.522 25 V N 0.236 120.121 119.914 -0.049 0.000 2.735 25 V HA 0.838 4.958 4.120 0.000 0.000 0.310 25 V C -0.017 176.025 176.094 -0.086 0.000 1.061 25 V CA -0.420 61.783 62.300 -0.161 0.000 0.913 25 V CB 2.116 33.653 31.823 -0.477 0.000 1.005 25 V HN 0.264 nan 8.190 nan 0.000 0.428 26 T N 3.831 118.327 114.554 -0.097 0.000 2.890 26 T HA 0.453 4.803 4.350 0.000 0.000 0.295 26 T C -1.336 173.273 174.700 -0.151 0.000 0.993 26 T CA -0.286 61.762 62.100 -0.086 0.000 0.979 26 T CB 0.732 69.570 68.868 -0.051 0.000 0.967 26 T HN 0.599 nan 8.240 nan 0.000 0.441 27 Y N 2.659 122.689 120.300 -0.449 0.000 2.341 27 Y HA 0.606 5.156 4.550 0.000 0.000 0.337 27 Y C -0.350 175.343 175.900 -0.344 0.000 1.014 27 Y CA -0.374 57.389 58.100 -0.561 0.000 1.111 27 Y CB 1.358 38.967 38.460 -1.418 0.000 1.194 27 Y HN 0.525 nan 8.280 nan 0.000 0.462 28 T N 6.035 120.146 114.554 -0.738 0.000 2.879 28 T HA 0.250 4.600 4.350 0.000 0.000 0.290 28 T C -1.030 173.320 174.700 -0.582 0.000 0.993 28 T CA -0.973 60.839 62.100 -0.481 0.000 0.975 28 T CB 0.553 69.259 68.868 -0.270 0.000 0.981 28 T HN 0.517 nan 8.240 nan 0.000 0.439 29 N N 1.986 120.455 118.700 -0.385 0.000 2.458 29 N HA 0.458 5.198 4.740 0.000 0.000 0.270 29 N C 0.412 175.828 175.510 -0.158 0.000 1.102 29 N CA 0.153 53.044 53.050 -0.265 0.000 0.967 29 N CB 1.564 39.898 38.487 -0.254 0.000 1.078 29 N HN 0.842 nan 8.380 nan 0.000 0.471 30 G N 1.874 110.611 108.800 -0.104 0.000 2.753 30 G HA2 0.499 4.459 3.960 0.000 0.000 0.285 30 G HA3 0.499 4.459 3.960 0.000 0.000 0.285 30 G C -2.660 172.226 174.900 -0.023 0.000 1.344 30 G CA -1.067 43.990 45.100 -0.071 0.000 1.050 30 G HN 0.312 nan 8.290 nan 0.000 0.532 31 P HA 0.237 nan 4.420 nan 0.000 0.271 31 P C 1.013 178.336 177.300 0.037 0.000 1.218 31 P CA 1.209 64.321 63.100 0.020 0.000 0.780 31 P CB 0.898 32.605 31.700 0.012 0.000 0.901 32 G N 2.899 111.754 108.800 0.092 0.000 2.611 32 G HA2 -0.266 3.695 3.960 0.000 0.000 0.301 32 G HA3 -0.266 3.695 3.960 0.000 0.000 0.301 32 G C 0.796 175.739 174.900 0.071 0.000 1.233 32 G CA 0.231 45.419 45.100 0.146 0.000 0.993 32 G HN 0.777 nan 8.290 nan 0.000 0.553 33 G N 0.356 109.024 108.800 -0.220 0.000 3.518 33 G HA2 0.456 4.416 3.960 0.000 0.000 0.273 33 G HA3 0.456 4.416 3.960 0.000 0.000 0.273 33 G C 0.493 175.285 174.900 -0.179 0.000 1.199 33 G CA 1.075 45.820 45.100 -0.591 0.000 0.899 33 G HN 0.752 nan 8.290 nan 0.000 0.533 34 Q N 0.408 120.170 119.800 -0.064 0.000 2.222 34 Q HA 0.617 4.957 4.340 0.000 0.000 0.252 34 Q C -1.086 174.929 176.000 0.025 0.000 0.926 34 Q CA -0.876 54.897 55.803 -0.050 0.000 0.899 34 Q CB 1.142 29.831 28.738 -0.081 0.000 1.250 34 Q HN 0.251 nan 8.270 nan 0.000 0.441 35 F N -0.794 119.075 119.950 -0.136 0.000 2.631 35 F HA 0.708 5.235 4.527 0.000 0.000 0.308 35 F C -1.509 174.156 175.800 -0.226 0.000 1.097 35 F CA -0.844 56.995 58.000 -0.267 0.000 0.952 35 F CB 1.629 40.473 39.000 -0.260 0.000 1.307 35 F HN 0.286 nan 8.300 nan 0.000 0.450 36 S N 1.393 116.931 115.700 -0.270 0.000 2.526 36 S HA 0.832 5.302 4.470 0.000 0.000 0.293 36 S C -1.362 173.176 174.600 -0.102 0.000 1.092 36 S CA -0.749 57.330 58.200 -0.202 0.000 0.980 36 S CB 2.070 65.170 63.200 -0.167 0.000 1.048 36 S HN 0.636 nan 8.310 nan 0.000 0.483 37 V N 2.989 122.963 119.914 0.101 0.000 2.577 37 V HA 0.531 4.651 4.120 0.000 0.000 0.303 37 V C -0.997 175.314 176.094 0.363 0.000 1.042 37 V CA -0.864 61.575 62.300 0.231 0.000 0.872 37 V CB 1.752 33.836 31.823 0.434 0.000 0.998 37 V HN 0.875 nan 8.190 nan 0.000 0.423 38 N N 4.016 122.864 118.700 0.247 0.000 2.399 38 N HA 0.747 5.487 4.740 0.000 0.000 0.284 38 N C -1.255 174.403 175.510 0.247 0.000 1.025 38 N CA -0.636 52.525 53.050 0.185 0.000 0.885 38 N CB 1.758 40.256 38.487 0.020 0.000 1.339 38 N HN 0.834 nan 8.380 nan 0.000 0.487 39 W N 0.968 122.224 121.300 -0.074 0.000 2.950 39 W HA 0.798 5.458 4.660 -0.000 0.000 0.340 39 W C -1.047 175.453 176.519 -0.030 0.000 1.139 39 W CA -1.052 56.233 57.345 -0.100 0.000 1.188 39 W CB 1.427 30.788 29.460 -0.165 0.000 1.426 39 W HN 0.321 nan 8.180 nan 0.000 0.531 40 S N 2.101 117.862 115.700 0.102 0.000 2.750 40 S HA 0.296 4.766 4.470 0.000 0.000 0.276 40 S C -0.708 173.947 174.600 0.092 0.000 1.165 40 S CA -0.646 57.563 58.200 0.016 0.000 1.047 40 S CB -0.335 62.853 63.200 -0.020 0.000 1.056 40 S HN 0.822 nan 8.310 nan 0.000 0.481 41 N N 2.052 120.815 118.700 0.105 0.000 2.714 41 N HA -0.183 4.557 4.740 0.000 0.000 0.253 41 N C 0.121 175.705 175.510 0.123 0.000 1.024 41 N CA 0.790 53.914 53.050 0.123 0.000 0.726 41 N CB -1.108 37.452 38.487 0.121 0.000 0.908 41 N HN 0.755 nan 8.380 nan 0.000 0.542 42 S N -1.159 114.589 115.700 0.080 0.000 2.632 42 S HA 0.745 5.215 4.470 0.000 0.000 0.267 42 S C 1.137 175.254 174.600 -0.804 0.000 1.193 42 S CA -0.093 58.052 58.200 -0.091 0.000 1.003 42 S CB 1.530 64.795 63.200 0.108 0.000 1.073 42 S HN 0.361 nan 8.310 nan 0.000 0.553 43 G N -0.231 108.013 108.800 -0.927 0.000 3.194 43 G HA2 0.344 4.304 3.960 0.000 0.000 0.160 43 G HA3 0.344 4.304 3.960 0.000 0.000 0.160 43 G C -0.850 173.372 174.900 -1.130 0.000 1.267 43 G CA -0.859 43.153 45.100 -1.814 0.000 0.962 43 G HN 0.850 nan 8.290 nan 0.000 0.612 44 N N -0.423 117.906 118.700 -0.619 0.000 2.421 44 N HA 0.552 5.292 4.740 0.000 0.000 0.285 44 N C -1.380 174.109 175.510 -0.037 0.000 1.027 44 N CA -0.503 52.489 53.050 -0.096 0.000 0.918 44 N CB 1.159 39.858 38.487 0.353 0.000 1.152 44 N HN 0.366 nan 8.380 nan 0.000 0.485 45 F N 0.801 120.710 119.950 -0.069 0.000 2.668 45 F HA 0.686 5.214 4.527 0.000 0.000 0.309 45 F C -1.938 173.933 175.800 0.119 0.000 1.117 45 F CA -0.849 57.110 58.000 -0.068 0.000 0.951 45 F CB 0.960 39.856 39.000 -0.174 0.000 1.323 45 F HN 0.007 nan 8.300 nan 0.000 0.451 46 V N 1.335 121.462 119.914 0.354 0.000 2.668 46 V HA 0.895 5.015 4.120 0.000 0.000 0.304 46 V C -0.342 175.924 176.094 0.288 0.000 1.071 46 V CA -0.326 62.075 62.300 0.169 0.000 0.894 46 V CB 1.509 33.388 31.823 0.094 0.000 1.008 46 V HN 1.324 nan 8.190 nan 0.000 0.425 47 G N 1.673 110.598 108.800 0.208 0.000 2.746 47 G HA2 0.854 4.815 3.960 0.000 0.000 0.297 47 G HA3 0.854 4.815 3.960 0.000 0.000 0.297 47 G C -0.564 174.220 174.900 -0.194 0.000 1.426 47 G CA -0.017 45.117 45.100 0.056 0.000 0.989 47 G HN 1.281 nan 8.290 nan 0.000 0.520 48 G N -0.013 108.507 108.800 -0.466 0.000 2.356 48 G HA2 0.566 4.526 3.960 0.000 0.000 0.294 48 G HA3 0.566 4.526 3.960 0.000 0.000 0.294 48 G C -1.656 172.929 174.900 -0.525 0.000 1.423 48 G CA -0.870 43.646 45.100 -0.974 0.000 0.806 48 G HN 0.607 nan 8.290 nan 0.000 0.527 49 K N -0.763 119.409 120.400 -0.380 0.000 2.267 49 K HA 0.822 5.142 4.320 0.000 0.000 0.246 49 K C 0.276 176.864 176.600 -0.019 0.000 0.954 49 K CA -0.077 56.163 56.287 -0.078 0.000 0.824 49 K CB 2.309 34.823 32.500 0.023 0.000 1.167 49 K HN 1.119 nan 8.250 nan 0.000 0.431 50 G N 0.653 109.426 108.800 -0.045 0.000 2.623 50 G HA2 0.202 4.162 3.960 0.000 0.000 0.085 50 G HA3 0.202 4.162 3.960 0.000 0.000 0.085 50 G C -1.748 172.956 174.900 -0.326 0.000 1.116 50 G CA -0.634 44.332 45.100 -0.224 0.000 1.200 50 G HN 0.484 nan 8.290 nan 0.000 0.556 51 W N -0.093 121.455 121.300 0.413 0.000 3.031 51 W HA 0.718 5.378 4.660 0.000 0.000 0.337 51 W C -0.883 175.681 176.519 0.076 0.000 1.187 51 W CA -0.433 57.093 57.345 0.302 0.000 1.166 51 W CB 2.210 31.804 29.460 0.224 0.000 1.437 51 W HN 0.544 nan 8.180 nan 0.000 0.551 52 Q N 2.898 122.809 119.800 0.184 0.000 2.483 52 Q HA 0.315 4.655 4.340 0.000 0.000 0.245 52 Q C -2.554 173.479 176.000 0.056 0.000 0.902 52 Q CA -1.125 54.574 55.803 -0.173 0.000 0.767 52 Q CB 1.688 29.835 28.738 -0.985 0.000 1.341 52 Q HN 0.108 nan 8.270 nan 0.000 0.453 53 P HA 0.567 nan 4.420 nan 0.000 0.281 53 P C -0.098 177.276 177.300 0.123 0.000 1.264 53 P CA -0.371 62.753 63.100 0.039 0.000 0.824 53 P CB 1.299 33.004 31.700 0.008 0.000 1.092 54 G N -0.281 108.589 108.800 0.117 0.000 2.537 54 G HA2 0.598 4.558 3.960 0.000 0.000 0.297 54 G HA3 0.598 4.558 3.960 0.000 0.000 0.297 54 G C -0.405 174.521 174.900 0.042 0.000 1.310 54 G CA -0.308 44.872 45.100 0.134 0.000 1.027 54 G HN 0.785 nan 8.290 nan 0.000 0.505 55 T N -3.230 111.335 114.554 0.018 0.000 2.864 55 T HA 0.473 4.823 4.350 0.000 0.000 0.289 55 T C 0.426 175.167 174.700 0.067 0.000 1.082 55 T CA -0.852 61.246 62.100 -0.003 0.000 1.009 55 T CB 2.162 71.001 68.868 -0.049 0.000 1.234 55 T HN 0.321 nan 8.240 nan 0.000 0.526 56 K N 0.694 121.121 120.400 0.045 0.000 2.404 56 K HA 0.165 4.485 4.320 0.000 0.000 0.194 56 K C 0.407 177.128 176.600 0.202 0.000 1.023 56 K CA 0.136 56.522 56.287 0.165 0.000 1.094 56 K CB -0.017 32.485 32.500 0.003 0.000 0.841 56 K HN 0.655 nan 8.250 nan 0.000 0.523 57 N N 0.154 118.888 118.700 0.055 0.000 2.390 57 N HA 0.001 4.742 4.740 0.000 0.000 0.259 57 N C -0.863 174.602 175.510 -0.075 0.000 1.395 57 N CA -0.434 52.598 53.050 -0.030 0.000 0.852 57 N CB 0.072 38.537 38.487 -0.037 0.000 1.371 57 N HN -0.123 nan 8.380 nan 0.000 0.491 58 K N 0.689 121.037 120.400 -0.085 0.000 2.270 58 K HA 0.340 4.660 4.320 0.000 0.000 0.276 58 K C -0.826 175.695 176.600 -0.132 0.000 1.023 58 K CA -0.377 55.815 56.287 -0.159 0.000 0.955 58 K CB 0.919 33.261 32.500 -0.264 0.000 0.975 58 K HN -0.062 nan 8.250 nan 0.000 0.471 59 V N 6.752 126.601 119.914 -0.109 0.000 2.311 59 V HA 0.282 4.402 4.120 0.000 0.000 0.275 59 V C -0.034 176.067 176.094 0.012 0.000 1.022 59 V CA -0.647 61.630 62.300 -0.039 0.000 0.830 59 V CB 0.700 32.512 31.823 -0.018 0.000 1.012 59 V HN 0.653 nan 8.190 nan 0.000 0.452 60 I N 5.382 126.004 120.570 0.086 0.000 2.331 60 I HA 0.396 4.567 4.170 0.000 0.000 0.292 60 I C 0.085 176.403 176.117 0.335 0.000 0.998 60 I CA -0.242 61.201 61.300 0.239 0.000 1.267 60 I CB 0.984 39.172 38.000 0.313 0.000 1.386 60 I HN 0.547 nan 8.210 nan 0.000 0.476 61 N N 7.194 126.109 118.700 0.359 0.000 2.399 61 N HA 0.595 5.335 4.740 0.000 0.000 0.295 61 N C -1.069 174.677 175.510 0.393 0.000 1.048 61 N CA -0.348 52.876 53.050 0.291 0.000 0.886 61 N CB 2.385 40.980 38.487 0.179 0.000 1.185 61 N HN 0.424 nan 8.380 nan 0.000 0.487 62 F N -1.082 118.948 119.950 0.133 0.000 2.619 62 F HA 0.712 5.240 4.527 0.001 0.000 0.308 62 F C -0.651 175.195 175.800 0.076 0.000 1.097 62 F CA -1.067 56.999 58.000 0.110 0.000 0.953 62 F CB 1.314 40.395 39.000 0.135 0.000 1.287 62 F HN 0.387 nan 8.300 nan 0.000 0.446 63 S N 1.088 116.838 115.700 0.084 0.000 2.550 63 S HA 1.015 5.486 4.470 0.000 0.000 0.270 63 S C -0.614 174.017 174.600 0.052 0.000 1.145 63 S CA -0.241 57.952 58.200 -0.012 0.000 0.852 63 S CB 1.392 64.568 63.200 -0.040 0.000 1.119 63 S HN 2.502 nan 8.310 nan 0.000 0.465 64 G N 0.803 109.631 108.800 0.045 0.000 2.339 64 G HA2 0.423 4.383 3.960 0.000 0.000 0.275 64 G HA3 0.423 4.383 3.960 0.000 0.000 0.275 64 G C -1.026 173.921 174.900 0.078 0.000 1.323 64 G CA -0.202 44.922 45.100 0.039 0.000 0.927 64 G HN 1.960 nan 8.290 nan 0.000 0.486 65 S N -1.045 114.700 115.700 0.076 0.000 2.454 65 S HA 0.687 5.157 4.470 0.000 0.000 0.306 65 S C -1.207 173.515 174.600 0.204 0.000 1.100 65 S CA -0.634 57.633 58.200 0.111 0.000 1.087 65 S CB 2.005 65.236 63.200 0.051 0.000 1.019 65 S HN 1.635 nan 8.310 nan 0.000 0.480 66 Y N 2.921 123.276 120.300 0.092 0.000 2.338 66 Y HA 0.491 5.041 4.550 0.000 0.000 0.328 66 Y C -1.144 174.825 175.900 0.115 0.000 0.965 66 Y CA -1.353 56.831 58.100 0.140 0.000 1.208 66 Y CB 1.206 39.775 38.460 0.181 0.000 1.132 66 Y HN 0.808 nan 8.280 nan 0.000 0.469 67 N N 8.978 127.528 118.700 -0.249 0.000 2.841 67 N HA 0.221 4.961 4.740 0.000 0.000 0.257 67 N C -3.181 172.094 175.510 -0.392 0.000 1.396 67 N CA -1.166 51.707 53.050 -0.295 0.000 0.823 67 N CB 1.690 40.080 38.487 -0.162 0.000 1.162 67 N HN 0.439 nan 8.380 nan 0.000 0.503 68 P HA 0.170 nan 4.420 nan 0.000 0.278 68 P C -0.430 176.784 177.300 -0.145 0.000 1.238 68 P CA -0.344 62.615 63.100 -0.235 0.000 0.794 68 P CB 1.149 32.761 31.700 -0.147 0.000 0.955 69 N N 1.016 119.652 118.700 -0.108 0.000 2.844 69 N HA 0.447 5.187 4.740 0.000 0.000 0.268 69 N C -0.007 175.525 175.510 0.037 0.000 1.574 69 N CA -0.004 53.004 53.050 -0.071 0.000 0.838 69 N CB -0.035 38.359 38.487 -0.155 0.000 1.177 69 N HN 0.788 nan 8.380 nan 0.000 0.495 70 G N 1.197 110.061 108.800 0.107 0.000 2.255 70 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 70 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 70 G C -1.242 173.802 174.900 0.240 0.000 1.307 70 G CA -1.018 44.182 45.100 0.167 0.000 1.162 70 G HN 0.508 nan 8.290 nan 0.000 0.494 71 N N 0.574 119.427 118.700 0.256 0.000 2.405 71 N HA 0.468 5.209 4.740 0.000 0.000 0.260 71 N C -0.310 175.312 175.510 0.186 0.000 1.152 71 N CA 0.793 54.000 53.050 0.261 0.000 0.948 71 N CB 0.378 39.023 38.487 0.263 0.000 1.111 71 N HN 0.796 nan 8.380 nan 0.000 0.485 72 S N 2.865 118.658 115.700 0.156 0.000 2.567 72 S HA 0.481 4.951 4.470 0.000 0.000 0.270 72 S C -2.050 172.681 174.600 0.219 0.000 1.152 72 S CA -0.603 57.630 58.200 0.054 0.000 0.835 72 S CB 0.563 64.019 63.200 0.427 0.000 1.115 72 S HN 0.452 nan 8.310 nan 0.000 0.459 73 Y N 1.114 121.602 120.300 0.314 0.000 2.576 73 Y HA 0.813 5.363 4.550 0.000 0.000 0.346 73 Y C -0.697 175.258 175.900 0.091 0.000 1.018 73 Y CA -1.321 56.938 58.100 0.265 0.000 1.050 73 Y CB 1.367 39.945 38.460 0.197 0.000 1.280 73 Y HN 0.598 nan 8.280 nan 0.000 0.474 74 L N 2.556 123.822 121.223 0.072 0.000 2.376 74 L HA 0.893 5.234 4.340 0.000 0.000 0.275 74 L C -0.670 176.177 176.870 -0.040 0.000 0.987 74 L CA -0.221 54.487 54.840 -0.221 0.000 0.828 74 L CB 1.287 42.869 42.059 -0.796 0.000 1.249 74 L HN 0.810 nan 8.230 nan 0.000 0.409 75 S N 2.636 118.342 115.700 0.009 0.000 2.636 75 S HA 0.626 5.096 4.470 0.000 0.000 0.266 75 S C -1.221 173.411 174.600 0.053 0.000 1.147 75 S CA -0.915 57.317 58.200 0.053 0.000 0.815 75 S CB 1.051 64.396 63.200 0.242 0.000 1.119 75 S HN 0.379 nan 8.310 nan 0.000 0.470 76 V N 2.544 122.506 119.914 0.081 0.000 2.408 76 V HA 0.450 4.570 4.120 0.000 0.000 0.267 76 V C -0.854 175.335 176.094 0.157 0.000 1.047 76 V CA -0.112 62.270 62.300 0.136 0.000 0.937 76 V CB -0.165 31.744 31.823 0.143 0.000 0.999 76 V HN 0.787 nan 8.190 nan 0.000 0.472 77 Y N 4.227 124.466 120.300 -0.102 0.000 2.446 77 Y HA 0.856 5.406 4.550 0.000 0.000 0.345 77 Y C 0.214 175.780 175.900 -0.557 0.000 0.984 77 Y CA -0.172 57.656 58.100 -0.453 0.000 1.058 77 Y CB 2.130 40.335 38.460 -0.424 0.000 1.220 77 Y HN 0.733 nan 8.280 nan 0.000 0.455 78 G N 2.514 110.181 108.800 -1.888 0.000 2.488 78 G HA2 0.414 4.374 3.960 0.000 0.000 0.301 78 G HA3 0.414 4.374 3.960 0.000 0.000 0.301 78 G C -2.498 171.308 174.900 -1.823 0.000 1.339 78 G CA -0.933 43.163 45.100 -1.674 0.000 0.803 78 G HN 0.605 nan 8.290 nan 0.000 0.482 79 W N -0.650 120.006 121.300 -1.073 0.000 2.962 79 W HA 0.765 5.425 4.660 0.001 0.000 0.341 79 W C 0.193 176.538 176.519 -0.290 0.000 1.155 79 W CA -0.597 56.351 57.345 -0.661 0.000 1.165 79 W CB 2.571 31.586 29.460 -0.741 0.000 1.435 79 W HN 0.692 nan 8.180 nan 0.000 0.546 80 S N 0.969 116.726 115.700 0.095 0.000 2.570 80 S HA 0.794 5.264 4.470 0.000 0.000 0.286 80 S C -1.111 173.501 174.600 0.020 0.000 1.099 80 S CA -0.807 57.406 58.200 0.022 0.000 0.913 80 S CB 1.162 64.349 63.200 -0.020 0.000 1.085 80 S HN 0.498 nan 8.310 nan 0.000 0.480 81 R N 1.991 122.476 120.500 -0.024 0.000 2.686 81 R HA 0.491 4.831 4.340 0.000 0.000 0.286 81 R C -0.838 175.446 176.300 -0.026 0.000 0.969 81 R CA -0.844 55.237 56.100 -0.031 0.000 0.898 81 R CB 1.093 31.357 30.300 -0.059 0.000 1.183 81 R HN 0.827 nan 8.270 nan 0.000 0.456 82 N N 1.693 120.386 118.700 -0.012 0.000 2.608 82 N HA -0.112 4.629 4.740 0.000 0.000 0.273 82 N C -2.500 173.004 175.510 -0.010 0.000 1.133 82 N CA 0.546 53.591 53.050 -0.007 0.000 0.726 82 N CB -0.929 37.547 38.487 -0.018 0.000 0.890 82 N HN 0.494 nan 8.380 nan 0.000 0.548 83 P HA 0.171 nan 4.420 nan 0.000 0.277 83 P C 0.126 177.457 177.300 0.052 0.000 1.240 83 P CA -0.777 62.348 63.100 0.041 0.000 0.798 83 P CB 0.986 32.728 31.700 0.069 0.000 0.979 84 L N 3.583 124.856 121.223 0.084 0.000 2.385 84 L HA 0.262 4.602 4.340 0.000 0.000 0.281 84 L C -0.542 176.433 176.870 0.175 0.000 1.106 84 L CA 0.373 55.274 54.840 0.102 0.000 0.856 84 L CB -0.805 41.305 42.059 0.085 0.000 1.186 84 L HN 0.179 nan 8.230 nan 0.000 0.453 85 I N 4.662 125.310 120.570 0.130 0.000 2.619 85 I HA 0.364 4.534 4.170 0.000 0.000 0.292 85 I C -0.387 175.605 176.117 -0.208 0.000 1.100 85 I CA -0.498 60.858 61.300 0.093 0.000 1.043 85 I CB 1.996 40.042 38.000 0.076 0.000 1.239 85 I HN 0.588 nan 8.210 nan 0.000 0.420 86 E N 6.201 126.120 120.200 -0.469 0.000 2.158 86 E HA 0.495 4.845 4.350 0.000 0.000 0.271 86 E C -1.789 174.431 176.600 -0.634 0.000 0.911 86 E CA -0.451 55.202 56.400 -1.244 0.000 0.767 86 E CB 1.516 30.336 29.700 -1.466 0.000 1.120 86 E HN 0.475 nan 8.360 nan 0.000 0.405 87 Y N 2.128 121.965 120.300 -0.771 0.000 2.570 87 Y HA 0.645 5.196 4.550 0.000 0.000 0.345 87 Y C -1.828 173.818 175.900 -0.423 0.000 1.014 87 Y CA -1.192 56.641 58.100 -0.445 0.000 1.063 87 Y CB 1.039 39.429 38.460 -0.117 0.000 1.272 87 Y HN 0.315 nan 8.280 nan 0.000 0.477 88 Y N 2.289 122.531 120.300 -0.096 0.000 2.421 88 Y HA 0.596 5.146 4.550 0.000 0.000 0.339 88 Y C -0.835 175.228 175.900 0.272 0.000 0.996 88 Y CA -1.284 56.805 58.100 -0.019 0.000 1.046 88 Y CB 2.283 40.487 38.460 -0.428 0.000 1.226 88 Y HN 0.620 nan 8.280 nan 0.000 0.445 89 I N 4.405 125.212 120.570 0.396 0.000 2.555 89 I HA 0.252 4.422 4.170 0.000 0.000 0.275 89 I C -0.891 175.392 176.117 0.276 0.000 1.082 89 I CA -0.690 60.750 61.300 0.234 0.000 1.167 89 I CB 0.690 38.628 38.000 -0.104 0.000 1.312 89 I HN 0.280 nan 8.210 nan 0.000 0.493 90 V N 5.892 126.032 119.914 0.378 0.000 2.446 90 V HA 0.070 4.191 4.120 0.000 0.000 0.276 90 V C 1.189 177.466 176.094 0.304 0.000 1.030 90 V CA 0.086 62.578 62.300 0.321 0.000 1.033 90 V CB 0.670 32.672 31.823 0.298 0.000 0.993 90 V HN 0.625 nan 8.190 nan 0.000 0.477 91 E N 2.847 123.163 120.200 0.194 0.000 2.307 91 E HA 0.143 4.493 4.350 0.000 0.000 0.195 91 E C 0.467 177.117 176.600 0.084 0.000 0.975 91 E CA 0.341 56.853 56.400 0.188 0.000 0.878 91 E CB 0.353 30.156 29.700 0.171 0.000 0.845 91 E HN 0.675 nan 8.360 nan 0.000 0.488 92 N N -0.580 118.115 118.700 -0.008 0.000 2.598 92 N HA 0.267 5.007 4.740 0.000 0.000 0.263 92 N C -1.702 173.847 175.510 0.066 0.000 1.254 92 N CA -0.510 52.439 53.050 -0.168 0.000 0.863 92 N CB 1.515 40.044 38.487 0.070 0.000 1.586 92 N HN -0.104 nan 8.380 nan 0.000 0.491 93 F N -1.235 118.715 119.950 0.000 0.000 2.711 93 F HA 0.811 5.339 4.527 0.001 0.000 0.313 93 F C 0.621 176.590 175.800 0.281 0.000 1.141 93 F CA -0.704 57.452 58.000 0.259 0.000 0.941 93 F CB 0.516 39.642 39.000 0.209 0.000 1.349 93 F HN 0.385 nan 8.300 nan 0.000 0.464 94 G N 0.047 109.222 108.800 0.624 0.000 3.311 94 G HA2 0.310 4.270 3.960 0.000 0.000 0.169 94 G HA3 0.310 4.270 3.960 0.000 0.000 0.169 94 G C 0.718 175.893 174.900 0.459 0.000 1.852 94 G CA 0.331 45.676 45.100 0.408 0.000 1.010 94 G HN 1.054 nan 8.290 nan 0.000 0.530 95 T N -3.200 111.577 114.554 0.373 0.000 3.113 95 T HA 0.178 4.529 4.350 0.000 0.000 0.256 95 T C 0.019 174.953 174.700 0.390 0.000 1.131 95 T CA 0.398 62.697 62.100 0.332 0.000 1.074 95 T CB -0.177 68.831 68.868 0.233 0.000 0.944 95 T HN 0.255 nan 8.240 nan 0.000 0.516 96 Y N 1.813 122.262 120.300 0.248 0.000 2.373 96 Y HA 0.539 5.090 4.550 0.001 0.000 0.336 96 Y C -0.974 174.803 175.900 -0.205 0.000 0.979 96 Y CA -2.312 55.833 58.100 0.074 0.000 1.080 96 Y CB 1.333 39.840 38.460 0.079 0.000 1.190 96 Y HN -0.070 nan 8.280 nan 0.000 0.446 97 N N 8.194 126.286 118.700 -1.013 0.000 2.401 97 N HA 0.186 4.926 4.740 0.000 0.000 0.255 97 N C -1.928 172.607 175.510 -1.625 0.000 1.110 97 N CA -1.988 50.175 53.050 -1.478 0.000 0.949 97 N CB 1.554 39.490 38.487 -0.919 0.000 1.110 97 N HN 0.485 nan 8.380 nan 0.000 0.490 98 P HA -0.117 nan 4.420 nan 0.000 0.223 98 P C 0.772 177.114 177.300 -1.595 0.000 1.144 98 P CA 0.913 63.164 63.100 -1.415 0.000 0.783 98 P CB 0.199 30.872 31.700 -1.713 0.000 0.771 99 S N -2.240 112.590 115.700 -1.450 0.000 2.593 99 S HA 0.027 4.497 4.470 0.000 0.000 0.217 99 S C 0.833 174.789 174.600 -1.073 0.000 0.966 99 S CA -0.163 57.129 58.200 -1.513 0.000 0.914 99 S CB -1.418 60.665 63.200 -1.862 0.000 0.776 99 S HN -0.006 nan 8.310 nan 0.000 0.523 100 T N 2.838 116.868 114.554 -0.873 0.000 2.792 100 T HA 0.430 4.781 4.350 0.000 0.000 0.286 100 T C 1.332 175.821 174.700 -0.351 0.000 0.970 100 T CA 0.964 62.756 62.100 -0.514 0.000 1.187 100 T CB 0.054 68.687 68.868 -0.392 0.000 0.915 100 T HN 0.956 nan 8.240 nan 0.000 0.529 101 G N 2.128 110.774 108.800 -0.258 0.000 2.176 101 G HA2 -0.075 3.885 3.960 0.000 0.000 0.253 101 G HA3 -0.075 3.885 3.960 0.000 0.000 0.253 101 G C 0.275 175.062 174.900 -0.189 0.000 0.979 101 G CA -0.021 44.975 45.100 -0.173 0.000 0.641 101 G HN 1.116 nan 8.290 nan 0.000 0.530 102 A N -0.490 122.155 122.820 -0.291 0.000 2.246 102 A HA 0.821 5.141 4.320 0.000 0.000 0.291 102 A C 0.515 178.079 177.584 -0.035 0.000 1.103 102 A CA 0.703 52.605 52.037 -0.226 0.000 0.844 102 A CB 0.672 19.399 19.000 -0.456 0.000 1.136 102 A HN 0.737 nan 8.150 nan 0.000 0.500 103 T N 1.494 116.066 114.554 0.028 0.000 2.743 103 T HA 0.326 4.676 4.350 0.000 0.000 0.292 103 T C -0.028 174.717 174.700 0.075 0.000 0.972 103 T CA -0.355 61.771 62.100 0.043 0.000 0.967 103 T CB 0.490 69.344 68.868 -0.023 0.000 0.926 103 T HN 0.584 nan 8.240 nan 0.000 0.459 104 K N 3.932 124.361 120.400 0.049 0.000 2.383 104 K HA 0.241 4.561 4.320 0.000 0.000 0.286 104 K C 0.530 177.026 176.600 -0.173 0.000 1.051 104 K CA -0.275 55.867 56.287 -0.241 0.000 0.974 104 K CB 0.266 32.599 32.500 -0.279 0.000 0.968 104 K HN 0.574 nan 8.250 nan 0.000 0.475 105 L N 2.914 124.021 121.223 -0.193 0.000 2.408 105 L HA 0.296 4.637 4.340 0.000 0.000 0.215 105 L C 1.119 177.954 176.870 -0.059 0.000 1.081 105 L CA 0.270 55.056 54.840 -0.090 0.000 0.840 105 L CB 0.365 42.396 42.059 -0.046 0.000 1.002 105 L HN 0.977 nan 8.230 nan 0.000 0.468 106 G N -0.266 108.478 108.800 -0.092 0.000 2.360 106 G HA2 0.252 4.212 3.960 0.000 0.000 0.276 106 G HA3 0.252 4.212 3.960 0.000 0.000 0.276 106 G C -1.744 173.139 174.900 -0.028 0.000 1.256 106 G CA -0.646 44.431 45.100 -0.038 0.000 0.890 106 G HN 0.011 nan 8.290 nan 0.000 0.486 107 E N -1.786 118.431 120.200 0.029 0.000 2.393 107 E HA 0.651 5.002 4.350 0.000 0.000 0.273 107 E C -1.619 175.034 176.600 0.088 0.000 0.918 107 E CA -0.967 55.474 56.400 0.070 0.000 0.773 107 E CB 3.343 33.074 29.700 0.052 0.000 1.275 107 E HN 0.794 nan 8.360 nan 0.000 0.451 108 V N 0.961 120.952 119.914 0.127 0.000 2.891 108 V HA 0.383 4.504 4.120 0.000 0.000 0.304 108 V C -1.448 174.708 176.094 0.104 0.000 1.171 108 V CA -0.276 62.059 62.300 0.059 0.000 0.943 108 V CB 2.315 34.117 31.823 -0.034 0.000 1.037 108 V HN 0.737 nan 8.190 nan 0.000 0.427 109 T N 5.003 119.581 114.554 0.039 0.000 2.744 109 T HA 0.614 4.965 4.350 0.000 0.000 0.291 109 T C -0.418 174.286 174.700 0.008 0.000 0.957 109 T CA 0.010 62.157 62.100 0.078 0.000 1.002 109 T CB 0.999 69.893 68.868 0.043 0.000 0.919 109 T HN 0.825 nan 8.240 nan 0.000 0.468 110 S N 2.919 118.684 115.700 0.109 0.000 2.566 110 S HA 0.344 4.815 4.470 0.000 0.000 0.273 110 S C -1.102 173.618 174.600 0.201 0.000 1.157 110 S CA -0.748 57.455 58.200 0.005 0.000 0.938 110 S CB 0.732 63.710 63.200 -0.370 0.000 1.087 110 S HN 0.808 nan 8.310 nan 0.000 0.474 111 D N 3.092 123.556 120.400 0.107 0.000 2.697 111 D HA -0.174 4.467 4.640 0.000 0.000 0.235 111 D C 0.906 177.296 176.300 0.151 0.000 1.167 111 D CA 1.622 55.703 54.000 0.134 0.000 0.656 111 D CB -1.466 39.440 40.800 0.177 0.000 1.025 111 D HN 1.510 nan 8.370 nan 0.000 0.419 112 G N -0.994 107.871 108.800 0.108 0.000 2.143 112 G HA2 -0.223 3.737 3.960 0.000 0.000 0.249 112 G HA3 -0.223 3.737 3.960 0.000 0.000 0.249 112 G C 0.168 175.118 174.900 0.082 0.000 0.981 112 G CA 0.822 45.971 45.100 0.082 0.000 0.665 112 G HN 1.092 nan 8.290 nan 0.000 0.528 113 S N -2.080 113.693 115.700 0.122 0.000 2.567 113 S HA 0.611 5.081 4.470 0.000 0.000 0.270 113 S C -0.401 174.277 174.600 0.130 0.000 1.152 113 S CA 0.105 58.343 58.200 0.064 0.000 0.835 113 S CB 1.828 65.001 63.200 -0.044 0.000 1.115 113 S HN 1.054 nan 8.310 nan 0.000 0.459 114 V N 3.612 123.569 119.914 0.072 0.000 2.607 114 V HA 0.501 4.621 4.120 0.000 0.000 0.289 114 V C -1.106 175.068 176.094 0.132 0.000 1.053 114 V CA -0.115 62.273 62.300 0.147 0.000 0.996 114 V CB 0.780 32.656 31.823 0.089 0.000 0.995 114 V HN 0.810 nan 8.190 nan 0.000 0.476 115 Y N 1.272 121.662 120.300 0.151 0.000 2.429 115 Y HA 0.453 5.002 4.550 -0.000 0.000 0.342 115 Y C 0.183 176.191 175.900 0.180 0.000 1.004 115 Y CA -1.125 57.109 58.100 0.222 0.000 1.075 115 Y CB 1.508 40.166 38.460 0.329 0.000 1.214 115 Y HN 0.560 nan 8.280 nan 0.000 0.455 116 D N 3.562 124.164 120.400 0.336 0.000 2.198 116 D HA 0.371 5.012 4.640 0.000 0.000 0.245 116 D C -0.415 175.937 176.300 0.088 0.000 1.079 116 D CA -0.068 54.002 54.000 0.117 0.000 0.854 116 D CB 1.844 42.699 40.800 0.092 0.000 1.148 116 D HN 0.401 nan 8.370 nan 0.000 0.456 117 I N 2.603 123.119 120.570 -0.090 0.000 2.353 117 I HA 0.253 4.423 4.170 0.000 0.000 0.293 117 I C -0.520 175.386 176.117 -0.351 0.000 0.992 117 I CA -0.453 60.870 61.300 0.040 0.000 1.268 117 I CB 0.525 38.658 38.000 0.222 0.000 1.387 117 I HN 0.242 nan 8.210 nan 0.000 0.478 118 Y N 4.412 124.749 120.300 0.063 0.000 2.669 118 Y HA 0.713 5.263 4.550 0.000 0.000 0.335 118 Y C -0.253 175.522 175.900 -0.207 0.000 1.116 118 Y CA -1.076 56.977 58.100 -0.078 0.000 1.081 118 Y CB 1.729 40.103 38.460 -0.143 0.000 1.297 118 Y HN 0.407 nan 8.280 nan 0.000 0.484 119 R N 0.461 120.906 120.500 -0.091 0.000 2.604 119 R HA 0.697 5.038 4.340 0.000 0.000 0.270 119 R C -1.836 174.405 176.300 -0.098 0.000 1.052 119 R CA -0.502 55.392 56.100 -0.344 0.000 0.902 119 R CB 2.059 31.882 30.300 -0.795 0.000 1.233 119 R HN 0.918 nan 8.270 nan 0.000 0.455 120 T N -0.309 114.260 114.554 0.025 0.000 2.883 120 T HA 0.330 4.680 4.350 0.000 0.000 0.301 120 T C -1.099 173.704 174.700 0.173 0.000 1.158 120 T CA -0.876 61.277 62.100 0.088 0.000 1.007 120 T CB 2.020 70.942 68.868 0.090 0.000 1.186 120 T HN 0.551 nan 8.240 nan 0.000 0.499 121 Q N 0.646 120.493 119.800 0.078 0.000 2.331 121 Q HA 0.477 4.817 4.340 0.000 0.000 0.267 121 Q C -0.878 174.986 176.000 -0.228 0.000 1.006 121 Q CA -0.817 54.921 55.803 -0.107 0.000 0.818 121 Q CB 1.151 29.764 28.738 -0.209 0.000 1.276 121 Q HN 0.528 nan 8.270 nan 0.000 0.450 122 R N 2.818 123.044 120.500 -0.457 0.000 2.229 122 R HA 0.379 4.720 4.340 0.000 0.000 0.332 122 R C -1.046 174.957 176.300 -0.496 0.000 0.989 122 R CA -0.504 55.289 56.100 -0.511 0.000 0.842 122 R CB 1.464 31.292 30.300 -0.787 0.000 1.119 122 R HN 0.412 nan 8.270 nan 0.000 0.456 123 V N 4.361 124.122 119.914 -0.257 0.000 2.439 123 V HA 0.089 4.209 4.120 0.000 0.000 0.282 123 V C 0.566 176.609 176.094 -0.085 0.000 1.039 123 V CA -0.830 61.371 62.300 -0.164 0.000 0.913 123 V CB 1.244 33.001 31.823 -0.110 0.000 0.983 123 V HN 0.857 nan 8.190 nan 0.000 0.460 124 N N 3.317 121.997 118.700 -0.035 0.000 2.714 124 N HA -0.159 4.581 4.740 0.000 0.000 0.252 124 N C -0.080 175.463 175.510 0.054 0.000 1.014 124 N CA 0.739 53.802 53.050 0.023 0.000 0.735 124 N CB -0.351 38.143 38.487 0.012 0.000 0.924 124 N HN 0.699 nan 8.380 nan 0.000 0.540 125 Q N -0.162 119.700 119.800 0.103 0.000 2.297 125 Q HA 0.524 4.864 4.340 0.000 0.000 0.268 125 Q C -2.118 174.045 176.000 0.272 0.000 1.045 125 Q CA -1.540 54.365 55.803 0.170 0.000 0.861 125 Q CB 1.351 30.183 28.738 0.157 0.000 1.344 125 Q HN 0.126 nan 8.270 nan 0.000 0.452 126 P HA 0.052 nan 4.420 nan 0.000 0.271 126 P C -0.600 176.758 177.300 0.097 0.000 1.218 126 P CA 0.176 63.335 63.100 0.099 0.000 0.780 126 P CB 0.972 32.691 31.700 0.031 0.000 0.901 127 S N 1.268 116.885 115.700 -0.139 0.000 2.776 127 S HA 0.365 4.835 4.470 0.000 0.000 0.292 127 S C 1.270 175.434 174.600 -0.726 0.000 1.187 127 S CA -0.767 57.093 58.200 -0.566 0.000 0.834 127 S CB 0.306 63.107 63.200 -0.665 0.000 1.199 127 S HN 0.421 nan 8.310 nan 0.000 0.514 128 I N -0.653 119.170 120.570 -1.246 0.000 2.850 128 I HA 0.119 4.289 4.170 0.000 0.000 0.266 128 I C 1.428 177.258 176.117 -0.477 0.000 1.257 128 I CA 1.213 62.004 61.300 -0.848 0.000 1.465 128 I CB -0.743 36.639 38.000 -1.031 0.000 1.091 128 I HN 0.669 nan 8.210 nan 0.000 0.467 129 I N -1.527 118.795 120.570 -0.414 0.000 4.009 129 I HA 0.721 4.891 4.170 0.000 0.000 0.331 129 I C 0.710 176.730 176.117 -0.162 0.000 1.462 129 I CA -0.087 61.071 61.300 -0.237 0.000 1.117 129 I CB 0.123 38.010 38.000 -0.188 0.000 1.091 129 I HN 0.257 nan 8.210 nan 0.000 0.410 130 G N 1.294 109.990 108.800 -0.173 0.000 2.526 130 G HA2 -0.166 3.794 3.960 0.000 0.000 0.250 130 G HA3 -0.166 3.794 3.960 0.000 0.000 0.250 130 G C -0.345 174.530 174.900 -0.040 0.000 1.289 130 G CA -0.423 44.622 45.100 -0.091 0.000 0.947 130 G HN 0.186 nan 8.290 nan 0.000 0.517 131 T N 1.351 115.907 114.554 0.003 0.000 2.765 131 T HA 0.566 4.916 4.350 0.000 0.000 0.284 131 T C 0.723 175.466 174.700 0.070 0.000 0.946 131 T CA 1.526 63.657 62.100 0.051 0.000 1.185 131 T CB 0.267 69.159 68.868 0.040 0.000 0.887 131 T HN 1.948 nan 8.240 nan 0.000 0.532 132 A N 3.378 126.289 122.820 0.152 0.000 2.567 132 A HA 0.808 5.129 4.320 0.000 0.000 0.289 132 A C -0.351 177.389 177.584 0.259 0.000 1.177 132 A CA -0.951 51.194 52.037 0.180 0.000 0.694 132 A CB 1.474 20.574 19.000 0.166 0.000 1.292 132 A HN 0.540 nan 8.150 nan 0.000 0.425 133 T N 1.542 116.208 114.554 0.186 0.000 2.786 133 T HA 0.681 5.032 4.350 0.000 0.000 0.283 133 T C -0.979 173.786 174.700 0.109 0.000 0.992 133 T CA 0.058 62.173 62.100 0.026 0.000 0.954 133 T CB -0.014 68.818 68.868 -0.061 0.000 0.934 133 T HN 0.901 nan 8.240 nan 0.000 0.440 134 F N 0.388 120.295 119.950 -0.071 0.000 2.685 134 F HA 0.763 5.290 4.527 0.000 0.000 0.315 134 F C -1.663 174.060 175.800 -0.128 0.000 1.126 134 F CA -1.865 56.093 58.000 -0.069 0.000 0.950 134 F CB 0.767 39.818 39.000 0.085 0.000 1.360 134 F HN 0.282 nan 8.300 nan 0.000 0.469 135 Y N 0.940 121.376 120.300 0.227 0.000 2.335 135 Y HA 0.508 5.059 4.550 0.001 0.000 0.323 135 Y C -0.148 175.859 175.900 0.179 0.000 1.224 135 Y CA -0.629 57.540 58.100 0.114 0.000 1.241 135 Y CB 1.439 39.999 38.460 0.166 0.000 1.235 135 Y HN 0.658 nan 8.280 nan 0.000 0.492 136 Q N 2.072 122.025 119.800 0.255 0.000 2.309 136 Q HA 0.338 4.678 4.340 0.000 0.000 0.270 136 Q C -1.965 173.989 176.000 -0.077 0.000 1.023 136 Q CA -0.626 55.231 55.803 0.090 0.000 0.758 136 Q CB 0.908 29.729 28.738 0.137 0.000 1.247 136 Q HN 0.688 nan 8.270 nan 0.000 0.455 137 Y N 2.122 122.230 120.300 -0.319 0.000 2.334 137 Y HA 0.437 4.988 4.550 0.000 0.000 0.328 137 Y C -0.891 174.694 175.900 -0.526 0.000 1.130 137 Y CA 0.013 57.804 58.100 -0.515 0.000 1.163 137 Y CB 1.026 38.853 38.460 -1.056 0.000 1.207 137 Y HN 0.551 nan 8.280 nan 0.000 0.471 138 W N 0.773 121.984 121.300 -0.149 0.000 2.844 138 W HA 0.643 5.303 4.660 -0.000 0.000 0.340 138 W C -0.749 175.987 176.519 0.361 0.000 1.093 138 W CA -0.766 56.657 57.345 0.130 0.000 1.212 138 W CB 2.029 31.520 29.460 0.053 0.000 1.422 138 W HN 0.170 nan 8.180 nan 0.000 0.515 139 S N 1.641 117.790 115.700 0.747 0.000 2.789 139 S HA 0.543 5.013 4.470 0.000 0.000 0.286 139 S C -1.358 173.659 174.600 0.695 0.000 1.153 139 S CA -0.538 58.101 58.200 0.730 0.000 1.084 139 S CB 0.559 64.094 63.200 0.559 0.000 1.036 139 S HN 0.211 nan 8.310 nan 0.000 0.484 140 V N 5.293 125.600 119.914 0.655 0.000 2.347 140 V HA 0.450 4.570 4.120 0.000 0.000 0.280 140 V C 0.577 176.882 176.094 0.352 0.000 1.021 140 V CA -0.822 61.770 62.300 0.488 0.000 0.847 140 V CB 1.074 33.099 31.823 0.337 0.000 0.990 140 V HN 0.721 nan 8.190 nan 0.000 0.444 141 R N 3.800 124.376 120.500 0.127 0.000 2.449 141 R HA 0.198 4.538 4.340 0.000 0.000 0.296 141 R C 1.261 177.562 176.300 0.002 0.000 1.047 141 R CA -0.084 55.764 56.100 -0.420 0.000 1.018 141 R CB 0.468 30.526 30.300 -0.403 0.000 0.962 141 R HN 0.645 nan 8.270 nan 0.000 0.428 142 R N 2.044 122.491 120.500 -0.088 0.000 2.073 142 R HA -0.017 4.323 4.340 0.000 0.000 0.229 142 R C 0.023 176.259 176.300 -0.107 0.000 1.120 142 R CA 0.885 56.977 56.100 -0.012 0.000 0.967 142 R CB 0.035 30.323 30.300 -0.019 0.000 0.862 142 R HN 0.565 nan 8.270 nan 0.000 0.436 143 N N 1.795 120.444 118.700 -0.086 0.000 2.558 143 N HA 0.072 4.812 4.740 0.000 0.000 0.233 143 N C -0.907 174.628 175.510 0.040 0.000 1.038 143 N CA -0.061 52.938 53.050 -0.085 0.000 0.934 143 N CB 0.773 39.234 38.487 -0.043 0.000 1.175 143 N HN 0.112 nan 8.380 nan 0.000 0.512 144 H N 1.820 120.858 119.070 -0.053 0.000 2.871 144 H HA 0.210 4.766 4.556 0.000 0.000 0.355 144 H C 1.038 176.392 175.328 0.044 0.000 1.092 144 H CA 0.277 56.311 56.048 -0.023 0.000 1.420 144 H CB 0.842 30.548 29.762 -0.094 0.000 1.400 144 H HN 0.528 nan 8.280 nan 0.000 0.604 145 R N -0.505 120.141 120.500 0.243 0.000 2.716 145 R HA 0.536 4.876 4.340 0.000 0.000 0.271 145 R C -0.800 175.671 176.300 0.286 0.000 1.028 145 R CA -0.832 55.395 56.100 0.211 0.000 0.883 145 R CB 0.685 31.083 30.300 0.164 0.000 1.250 145 R HN 0.363 nan 8.270 nan 0.000 0.465 146 S N -0.177 115.673 115.700 0.251 0.000 2.666 146 S HA 0.271 4.741 4.470 0.000 0.000 0.239 146 S C -0.582 174.149 174.600 0.219 0.000 1.031 146 S CA -0.267 58.134 58.200 0.335 0.000 1.015 146 S CB 0.698 64.073 63.200 0.291 0.000 0.981 146 S HN 0.544 nan 8.310 nan 0.000 0.547 147 S N 0.391 116.035 115.700 -0.093 0.000 2.536 147 S HA 0.852 5.322 4.470 0.000 0.000 0.271 147 S C -0.033 174.182 174.600 -0.641 0.000 1.134 147 S CA -0.502 57.413 58.200 -0.476 0.000 0.897 147 S CB 2.109 65.196 63.200 -0.188 0.000 1.094 147 S HN 0.567 nan 8.310 nan 0.000 0.473 148 G N 0.880 109.123 108.800 -0.928 0.000 2.345 148 G HA2 0.465 4.425 3.960 0.000 0.000 0.285 148 G HA3 0.465 4.425 3.960 0.000 0.000 0.285 148 G C -1.638 173.063 174.900 -0.331 0.000 1.297 148 G CA -0.255 44.556 45.100 -0.481 0.000 0.875 148 G HN 0.852 nan 8.290 nan 0.000 0.506 149 S N -1.305 114.382 115.700 -0.022 0.000 2.557 149 S HA 0.677 5.147 4.470 0.000 0.000 0.291 149 S C -0.960 173.764 174.600 0.207 0.000 1.116 149 S CA -0.485 57.781 58.200 0.111 0.000 0.992 149 S CB 1.628 64.865 63.200 0.061 0.000 1.028 149 S HN 1.191 nan 8.310 nan 0.000 0.484 150 V N 5.484 125.550 119.914 0.254 0.000 2.378 150 V HA 0.434 4.555 4.120 0.000 0.000 0.288 150 V C -0.080 176.054 176.094 0.067 0.000 1.016 150 V CA -0.991 61.430 62.300 0.201 0.000 0.840 150 V CB 1.408 33.369 31.823 0.230 0.000 0.994 150 V HN 0.868 nan 8.190 nan 0.000 0.431 151 N N 3.616 122.316 118.700 0.000 0.000 2.602 151 N HA 0.050 4.790 4.740 0.000 0.000 0.238 151 N C 1.482 176.863 175.510 -0.214 0.000 1.084 151 N CA 0.419 53.410 53.050 -0.099 0.000 0.952 151 N CB 1.419 39.839 38.487 -0.111 0.000 1.244 151 N HN 0.808 nan 8.380 nan 0.000 0.512 152 T N 0.642 115.021 114.554 -0.293 0.000 2.778 152 T HA -0.200 4.150 4.350 0.000 0.000 0.269 152 T C 1.788 175.890 174.700 -0.997 0.000 1.050 152 T CA 1.270 62.950 62.100 -0.700 0.000 1.137 152 T CB -0.306 68.142 68.868 -0.700 0.000 0.860 152 T HN 0.351 nan 8.240 nan 0.000 0.468 153 A N 2.749 125.257 122.820 -0.520 0.000 1.940 153 A HA -0.185 4.136 4.320 0.000 0.000 0.219 153 A C 2.396 179.736 177.584 -0.407 0.000 1.176 153 A CA 1.837 53.663 52.037 -0.350 0.000 0.631 153 A CB -0.875 18.017 19.000 -0.180 0.000 0.814 153 A HN 0.549 nan 8.150 nan 0.000 0.446 154 N N -0.431 117.993 118.700 -0.460 0.000 2.166 154 N HA -0.135 4.605 4.740 0.000 0.000 0.186 154 N C 1.556 176.652 175.510 -0.690 0.000 1.019 154 N CA 1.556 54.301 53.050 -0.508 0.000 0.856 154 N CB -0.571 37.595 38.487 -0.534 0.000 0.993 154 N HN 0.675 nan 8.380 nan 0.000 0.426 155 H N -0.554 118.058 119.070 -0.764 0.000 2.343 155 H HA 0.030 4.587 4.556 0.001 0.000 0.303 155 H C 1.669 176.258 175.328 -1.231 0.000 1.068 155 H CA 0.767 56.166 56.048 -1.080 0.000 1.359 155 H CB -0.340 28.632 29.762 -1.316 0.000 1.402 155 H HN 0.167 nan 8.280 nan 0.000 0.515 156 F N 1.557 121.004 119.950 -0.838 0.000 2.171 156 F HA -0.125 4.402 4.527 0.001 0.000 0.300 156 F C 2.151 177.757 175.800 -0.323 0.000 1.090 156 F CA 0.631 58.276 58.000 -0.591 0.000 1.293 156 F CB -1.159 37.596 39.000 -0.408 0.000 1.013 156 F HN 0.181 nan 8.300 nan 0.000 0.486 157 N N -0.034 118.587 118.700 -0.132 0.000 2.142 157 N HA -0.093 4.647 4.740 0.000 0.000 0.186 157 N C 2.042 177.511 175.510 -0.068 0.000 1.023 157 N CA 0.921 53.918 53.050 -0.089 0.000 0.852 157 N CB -0.267 38.149 38.487 -0.118 0.000 0.998 157 N HN 0.219 nan 8.380 nan 0.000 0.424 158 A N 0.816 123.556 122.820 -0.134 0.000 1.902 158 A HA -0.132 4.188 4.320 0.000 0.000 0.217 158 A C 1.492 179.174 177.584 0.165 0.000 1.181 158 A CA 0.992 53.013 52.037 -0.027 0.000 0.623 158 A CB -0.724 18.228 19.000 -0.080 0.000 0.818 158 A HN 0.390 nan 8.150 nan 0.000 0.443 159 W N -0.307 121.004 121.300 0.018 0.000 2.388 159 W HA 0.023 4.684 4.660 0.002 0.000 0.294 159 W C 2.772 179.247 176.519 -0.073 0.000 1.212 159 W CA 0.547 57.889 57.345 -0.006 0.000 1.271 159 W CB -1.257 28.132 29.460 -0.119 0.000 1.126 159 W HN 0.434 nan 8.180 nan 0.000 0.535 160 A N 0.271 123.176 122.820 0.141 0.000 1.902 160 A HA -0.228 4.092 4.320 0.000 0.000 0.217 160 A C 1.915 179.525 177.584 0.044 0.000 1.181 160 A CA 1.650 53.713 52.037 0.044 0.000 0.623 160 A CB -0.892 18.114 19.000 0.010 0.000 0.818 160 A HN 0.395 nan 8.150 nan 0.000 0.443 161 Q N -0.848 118.983 119.800 0.052 0.000 2.437 161 Q HA -0.094 4.247 4.340 0.000 0.000 0.210 161 Q C 1.217 177.251 176.000 0.056 0.000 0.972 161 Q CA 0.895 56.722 55.803 0.039 0.000 0.903 161 Q CB 0.052 28.807 28.738 0.028 0.000 0.967 161 Q HN 0.577 nan 8.270 nan 0.000 0.486 162 Q N -1.341 118.515 119.800 0.093 0.000 2.282 162 Q HA 0.158 4.498 4.340 0.000 0.000 0.206 162 Q C 0.718 176.769 176.000 0.084 0.000 0.878 162 Q CA 0.646 56.509 55.803 0.099 0.000 0.944 162 Q CB 1.663 30.498 28.738 0.162 0.000 1.100 162 Q HN 0.465 nan 8.270 nan 0.000 0.509 163 G N 1.067 109.903 108.800 0.060 0.000 2.154 163 G HA2 -0.204 3.756 3.960 0.000 0.000 0.186 163 G HA3 -0.204 3.756 3.960 0.000 0.000 0.186 163 G C -0.498 174.411 174.900 0.014 0.000 1.000 163 G CA -0.073 45.049 45.100 0.037 0.000 0.664 163 G HN 0.240 nan 8.290 nan 0.000 0.513 164 L N 2.330 123.529 121.223 -0.039 0.000 2.307 164 L HA 0.829 5.169 4.340 0.000 0.000 0.282 164 L C 0.759 177.558 176.870 -0.119 0.000 1.051 164 L CA 0.373 55.094 54.840 -0.198 0.000 0.804 164 L CB 1.643 43.333 42.059 -0.615 0.000 1.197 164 L HN 0.448 nan 8.230 nan 0.000 0.431 165 T N 3.006 117.497 114.554 -0.104 0.000 3.390 165 T HA 0.412 4.762 4.350 0.000 0.000 0.351 165 T C 0.162 174.802 174.700 -0.100 0.000 1.759 165 T CA -0.581 61.473 62.100 -0.077 0.000 1.561 165 T CB -0.597 68.249 68.868 -0.037 0.000 1.011 165 T HN 0.458 nan 8.240 nan 0.000 0.689 166 L N 2.105 123.234 121.223 -0.157 0.000 2.593 166 L HA 0.304 4.644 4.340 0.000 0.000 0.287 166 L C 1.471 178.255 176.870 -0.144 0.000 1.243 166 L CA 0.311 55.034 54.840 -0.194 0.000 0.890 166 L CB 0.211 42.057 42.059 -0.355 0.000 1.134 166 L HN 0.766 nan 8.230 nan 0.000 0.502 167 G N 2.085 110.818 108.800 -0.113 0.000 2.992 167 G HA2 0.130 4.090 3.960 0.000 0.000 0.201 167 G HA3 0.130 4.090 3.960 0.000 0.000 0.201 167 G C -0.198 174.648 174.900 -0.090 0.000 2.057 167 G CA -0.128 44.922 45.100 -0.083 0.000 0.800 167 G HN 0.492 nan 8.290 nan 0.000 0.700 168 T N 3.099 117.611 114.554 -0.071 0.000 2.743 168 T HA 0.422 4.772 4.350 0.000 0.000 0.293 168 T C 0.185 174.843 174.700 -0.071 0.000 0.945 168 T CA -0.277 61.783 62.100 -0.067 0.000 1.030 168 T CB 0.924 69.760 68.868 -0.054 0.000 0.912 168 T HN 0.038 nan 8.240 nan 0.000 0.483 169 M N 3.583 123.137 119.600 -0.075 0.000 2.217 169 M HA 0.247 4.728 4.480 0.000 0.000 0.352 169 M C 0.515 176.789 176.300 -0.045 0.000 1.376 169 M CA -0.260 55.005 55.300 -0.059 0.000 1.107 169 M CB 0.223 32.789 32.600 -0.056 0.000 1.723 169 M HN 0.649 nan 8.290 nan 0.000 0.461 170 D N 2.092 122.457 120.400 -0.059 0.000 2.350 170 D HA 0.266 4.906 4.640 0.000 0.000 0.272 170 D C -0.615 175.645 176.300 -0.066 0.000 1.204 170 D CA -0.035 53.911 54.000 -0.090 0.000 1.124 170 D CB 0.381 41.088 40.800 -0.154 0.000 1.189 170 D HN 0.475 nan 8.370 nan 0.000 0.556 171 Y N -0.027 120.193 120.300 -0.133 0.000 2.457 171 Y HA 0.355 4.905 4.550 0.000 0.000 0.341 171 Y C -0.365 175.548 175.900 0.022 0.000 1.240 171 Y CA -0.600 57.412 58.100 -0.146 0.000 1.437 171 Y CB 0.249 38.547 38.460 -0.270 0.000 1.328 171 Y HN 0.175 nan 8.280 nan 0.000 0.588 172 Q N 4.698 124.725 119.800 0.378 0.000 2.295 172 Q HA 0.587 4.927 4.340 0.000 0.000 0.259 172 Q C -1.584 174.741 176.000 0.542 0.000 0.966 172 Q CA -0.637 55.389 55.803 0.372 0.000 0.763 172 Q CB 1.358 30.332 28.738 0.394 0.000 1.283 172 Q HN 0.898 nan 8.270 nan 0.000 0.445 173 I N -0.655 120.184 120.570 0.449 0.000 3.174 173 I HA 0.697 4.867 4.170 0.000 0.000 0.313 173 I C -1.111 175.185 176.117 0.300 0.000 1.155 173 I CA -1.309 60.227 61.300 0.394 0.000 0.977 173 I CB 2.184 40.380 38.000 0.326 0.000 1.248 173 I HN 0.197 nan 8.210 nan 0.000 0.453 174 V N 3.002 123.061 119.914 0.241 0.000 2.350 174 V HA 0.757 4.877 4.120 0.000 0.000 0.276 174 V C 0.422 176.623 176.094 0.178 0.000 1.028 174 V CA -0.073 62.337 62.300 0.184 0.000 0.860 174 V CB 0.635 32.575 31.823 0.194 0.000 0.990 174 V HN 0.897 nan 8.190 nan 0.000 0.453 175 A N 4.930 127.836 122.820 0.143 0.000 2.413 175 A HA 0.906 5.226 4.320 0.000 0.000 0.307 175 A C -0.967 176.707 177.584 0.149 0.000 1.087 175 A CA -0.618 51.486 52.037 0.111 0.000 0.750 175 A CB 2.042 21.065 19.000 0.039 0.000 1.296 175 A HN 0.541 nan 8.150 nan 0.000 0.423 176 V N 1.528 121.565 119.914 0.206 0.000 2.384 176 V HA 0.458 4.578 4.120 0.000 0.000 0.287 176 V C -0.045 176.010 176.094 -0.065 0.000 1.020 176 V CA -0.324 62.081 62.300 0.176 0.000 0.850 176 V CB 1.279 33.337 31.823 0.392 0.000 0.987 176 V HN 0.957 nan 8.190 nan 0.000 0.436 177 E N 3.221 123.295 120.200 -0.211 0.000 2.187 177 E HA 0.705 5.055 4.350 0.000 0.000 0.268 177 E C -0.266 175.827 176.600 -0.846 0.000 0.896 177 E CA -0.525 55.551 56.400 -0.541 0.000 0.766 177 E CB 2.000 31.578 29.700 -0.203 0.000 1.142 177 E HN 0.793 nan 8.360 nan 0.000 0.408 178 G N 2.483 110.350 108.800 -1.556 0.000 2.481 178 G HA2 0.413 4.373 3.960 0.000 0.000 0.315 178 G HA3 0.413 4.373 3.960 0.000 0.000 0.315 178 G C -1.988 172.637 174.900 -0.459 0.000 1.231 178 G CA -0.465 44.015 45.100 -1.035 0.000 0.968 178 G HN 0.469 nan 8.290 nan 0.000 0.482 179 Y N 1.647 121.807 120.300 -0.233 0.000 2.445 179 Y HA 0.412 4.962 4.550 0.000 0.000 0.332 179 Y C -0.202 175.802 175.900 0.175 0.000 1.037 179 Y CA -1.884 56.193 58.100 -0.038 0.000 1.296 179 Y CB 0.229 38.690 38.460 0.002 0.000 1.099 179 Y HN 0.607 nan 8.280 nan 0.000 0.496 180 F N 2.215 121.976 119.950 -0.316 0.000 2.943 180 F HA -0.295 4.232 4.527 0.000 0.000 0.258 180 F C 0.530 176.317 175.800 -0.022 0.000 0.995 180 F CA 1.282 59.120 58.000 -0.270 0.000 0.896 180 F CB -1.609 37.115 39.000 -0.459 0.000 0.821 180 F HN 0.423 nan 8.300 nan 0.000 0.828 181 S N -2.723 113.122 115.700 0.242 0.000 3.144 181 S HA 0.927 5.398 4.470 0.000 0.000 0.325 181 S C -0.191 174.630 174.600 0.368 0.000 1.161 181 S CA -0.327 58.061 58.200 0.314 0.000 0.920 181 S CB 2.588 66.017 63.200 0.381 0.000 1.340 181 S HN 0.117 nan 8.310 nan 0.000 0.681 182 S N -1.414 114.353 115.700 0.112 0.000 2.627 182 S HA 1.001 5.471 4.470 0.000 0.000 0.283 182 S C -0.168 173.814 174.600 -1.030 0.000 1.127 182 S CA -0.157 57.783 58.200 -0.433 0.000 0.863 182 S CB 1.440 64.500 63.200 -0.234 0.000 1.121 182 S HN 1.697 nan 8.310 nan 0.000 0.479 183 G N 0.663 108.489 108.800 -1.624 0.000 2.343 183 G HA2 0.490 4.450 3.960 0.000 0.000 0.289 183 G HA3 0.490 4.450 3.960 0.000 0.000 0.289 183 G C -1.492 172.547 174.900 -1.435 0.000 1.295 183 G CA -0.019 44.149 45.100 -1.553 0.000 0.869 183 G HN 1.446 nan 8.290 nan 0.000 0.522 184 S N -1.512 113.720 115.700 -0.779 0.000 2.550 184 S HA 1.019 5.490 4.470 0.000 0.000 0.270 184 S C -0.547 174.112 174.600 0.099 0.000 1.145 184 S CA 0.314 58.395 58.200 -0.199 0.000 0.852 184 S CB 1.627 64.732 63.200 -0.159 0.000 1.119 184 S HN 2.641 nan 8.310 nan 0.000 0.465 185 A N 0.903 123.872 122.820 0.248 0.000 2.589 185 A HA 0.863 5.183 4.320 0.000 0.000 0.296 185 A C -0.926 176.686 177.584 0.045 0.000 1.062 185 A CA -0.759 51.426 52.037 0.246 0.000 0.686 185 A CB 1.578 20.878 19.000 0.501 0.000 1.282 185 A HN 1.173 nan 8.150 nan 0.000 0.404 186 S N 1.617 117.288 115.700 -0.049 0.000 2.721 186 S HA 0.523 4.994 4.470 0.000 0.000 0.264 186 S C -0.899 173.561 174.600 -0.232 0.000 1.161 186 S CA -0.397 57.687 58.200 -0.193 0.000 1.113 186 S CB 0.400 63.533 63.200 -0.111 0.000 1.079 186 S HN 0.530 nan 8.310 nan 0.000 0.479 187 I N 2.526 122.783 120.570 -0.522 0.000 2.530 187 I HA 0.493 4.664 4.170 0.000 0.000 0.297 187 I C 0.094 176.031 176.117 -0.300 0.000 1.011 187 I CA -0.481 60.603 61.300 -0.360 0.000 1.107 187 I CB 1.878 39.659 38.000 -0.364 0.000 1.285 187 I HN 0.369 nan 8.210 nan 0.000 0.436 188 T N 5.033 119.547 114.554 -0.067 0.000 2.791 188 T HA 0.528 4.879 4.350 0.000 0.000 0.288 188 T C -0.045 174.687 174.700 0.052 0.000 0.999 188 T CA -0.422 61.658 62.100 -0.034 0.000 0.952 188 T CB 1.765 70.615 68.868 -0.030 0.000 0.938 188 T HN 0.223 nan 8.240 nan 0.000 0.444 189 V N 3.528 123.439 119.914 -0.005 0.000 2.617 189 V HA 0.858 4.978 4.120 0.000 0.000 0.298 189 V C 0.329 176.380 176.094 -0.072 0.000 1.048 189 V CA -0.499 61.822 62.300 0.035 0.000 0.964 189 V CB 1.541 33.342 31.823 -0.037 0.000 1.004 189 V HN 1.117 nan 8.190 nan 0.000 0.466 190 S N 0.000 115.836 115.700 0.226 0.000 2.498 190 S HA 0.000 4.470 4.470 0.000 0.000 0.327 190 S CA 0.000 58.419 58.200 0.364 0.000 1.107 190 S CB 0.000 63.343 63.200 0.239 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517