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 1xyp_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 0.000 174.687 174.700 -0.021 0.000 1.109 2 T CA 0.000 62.054 62.100 -0.077 0.000 1.349 2 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 3 I N -0.244 120.343 120.570 0.030 0.000 3.042 3 I HA 0.718 4.888 4.170 0.000 0.000 0.310 3 I C -0.353 175.876 176.117 0.188 0.000 1.117 3 I CA -1.294 60.058 61.300 0.087 0.000 1.003 3 I CB 1.891 39.940 38.000 0.080 0.000 1.228 3 I HN 0.427 nan 8.210 nan 0.000 0.443 4 Q N 1.621 121.515 119.800 0.156 0.000 2.249 4 Q HA 0.429 4.769 4.340 0.000 0.000 0.226 4 Q C -2.360 173.732 176.000 0.152 0.000 0.983 4 Q CA -1.570 54.324 55.803 0.152 0.000 0.930 4 Q CB 0.412 29.179 28.738 0.049 0.000 1.193 4 Q HN 0.440 nan 8.270 nan 0.000 0.508 5 P HA 0.018 nan 4.420 nan 0.000 0.264 5 P C -0.581 176.678 177.300 -0.068 0.000 1.179 5 P CA 0.592 63.512 63.100 -0.299 0.000 0.763 5 P CB 0.400 31.812 31.700 -0.480 0.000 0.806 6 G N 0.545 109.327 108.800 -0.031 0.000 2.315 6 G HA2 0.514 4.474 3.960 0.000 0.000 0.294 6 G HA3 0.514 4.474 3.960 0.000 0.000 0.294 6 G C -1.335 173.520 174.900 -0.074 0.000 1.300 6 G CA -0.208 44.888 45.100 -0.007 0.000 0.843 6 G HN 0.639 nan 8.290 nan 0.000 0.527 7 T N -2.889 111.522 114.554 -0.239 0.000 2.883 7 T HA 1.020 5.370 4.350 0.000 0.000 0.296 7 T C 0.317 174.474 174.700 -0.906 0.000 1.117 7 T CA 0.373 62.044 62.100 -0.715 0.000 1.006 7 T CB 1.951 70.510 68.868 -0.515 0.000 1.191 7 T HN 2.591 nan 8.240 nan 0.000 0.508 8 G N -0.167 107.683 108.800 -1.584 0.000 2.344 8 G HA2 0.438 4.398 3.960 0.000 0.000 0.282 8 G HA3 0.438 4.398 3.960 0.000 0.000 0.282 8 G C -2.464 171.771 174.900 -1.107 0.000 1.281 8 G CA -0.938 43.557 45.100 -1.007 0.000 0.877 8 G HN 0.755 nan 8.290 nan 0.000 0.494 9 Y N 0.806 121.049 120.300 -0.095 0.000 2.409 9 Y HA 0.690 5.240 4.550 0.000 0.000 0.343 9 Y C 0.271 176.334 175.900 0.273 0.000 0.973 9 Y CA -0.894 57.269 58.100 0.106 0.000 1.064 9 Y CB 2.395 40.916 38.460 0.101 0.000 1.207 9 Y HN 0.536 nan 8.280 nan 0.000 0.452 10 N N 3.144 122.116 118.700 0.454 0.000 2.480 10 N HA 0.151 4.891 4.740 0.000 0.000 0.289 10 N C -1.100 174.567 175.510 0.262 0.000 1.073 10 N CA -0.242 52.995 53.050 0.312 0.000 0.885 10 N CB 0.679 39.290 38.487 0.207 0.000 1.421 10 N HN 0.834 nan 8.380 nan 0.000 0.503 11 N N 2.663 121.478 118.700 0.193 0.000 2.725 11 N HA -0.201 4.539 4.740 0.000 0.000 0.249 11 N C 0.825 176.456 175.510 0.201 0.000 1.103 11 N CA 1.669 54.825 53.050 0.177 0.000 0.707 11 N CB -1.365 37.224 38.487 0.169 0.000 1.043 11 N HN 1.031 nan 8.380 nan 0.000 0.553 12 G N -2.590 106.276 108.800 0.111 0.000 2.213 12 G HA2 -0.296 3.665 3.960 0.000 0.000 0.226 12 G HA3 -0.296 3.665 3.960 0.000 0.000 0.226 12 G C -0.342 174.342 174.900 -0.360 0.000 0.992 12 G CA 0.225 45.248 45.100 -0.129 0.000 0.632 12 G HN 0.396 nan 8.290 nan 0.000 0.511 13 Y N -0.476 119.891 120.300 0.112 0.000 2.485 13 Y HA 0.685 5.235 4.550 0.000 0.000 0.345 13 Y C 0.178 176.209 175.900 0.219 0.000 0.998 13 Y CA -1.540 56.591 58.100 0.051 0.000 1.059 13 Y CB 1.252 39.648 38.460 -0.106 0.000 1.234 13 Y HN 0.161 nan 8.280 nan 0.000 0.461 14 F N 4.206 124.247 119.950 0.152 0.000 2.459 14 F HA 0.388 4.915 4.527 0.000 0.000 0.346 14 F C -0.734 175.020 175.800 -0.077 0.000 1.128 14 F CA -0.698 57.206 58.000 -0.161 0.000 1.268 14 F CB 0.209 39.092 39.000 -0.195 0.000 1.161 14 F HN 0.407 nan 8.300 nan 0.000 0.583 15 Y N 1.710 121.365 120.300 -1.074 0.000 2.581 15 Y HA 0.670 5.220 4.550 0.000 0.000 0.345 15 Y C -1.300 173.902 175.900 -1.164 0.000 1.036 15 Y CA -1.564 56.069 58.100 -0.778 0.000 1.042 15 Y CB 1.349 39.611 38.460 -0.330 0.000 1.289 15 Y HN 0.582 nan 8.280 nan 0.000 0.471 16 S N 2.471 117.835 115.700 -0.560 0.000 2.614 16 S HA 0.533 5.003 4.470 0.000 0.000 0.275 16 S C -2.545 171.904 174.600 -0.252 0.000 1.161 16 S CA -0.443 57.460 58.200 -0.495 0.000 0.969 16 S CB 0.750 63.615 63.200 -0.558 0.000 1.059 16 S HN 0.838 nan 8.310 nan 0.000 0.482 17 Y N 4.885 124.971 120.300 -0.357 0.000 2.346 17 Y HA 0.724 5.274 4.550 0.000 0.000 0.332 17 Y C -1.613 174.223 175.900 -0.107 0.000 0.985 17 Y CA -1.387 56.449 58.100 -0.439 0.000 1.112 17 Y CB 1.120 39.044 38.460 -0.893 0.000 1.170 17 Y HN 0.840 nan 8.280 nan 0.000 0.447 18 W N 8.582 129.599 121.300 -0.472 0.000 3.032 18 W HA 0.607 5.268 4.660 0.000 0.000 0.335 18 W C -1.919 174.373 176.519 -0.379 0.000 1.154 18 W CA -0.605 56.472 57.345 -0.445 0.000 1.204 18 W CB 1.439 30.797 29.460 -0.171 0.000 1.416 18 W HN 0.717 nan 8.180 nan 0.000 0.521 19 N N 1.571 119.321 118.700 -1.584 0.000 2.610 19 N HA 0.281 5.022 4.740 0.000 0.000 0.264 19 N C -0.397 174.158 175.510 -1.591 0.000 1.348 19 N CA -0.544 51.688 53.050 -1.362 0.000 0.819 19 N CB 1.464 39.571 38.487 -0.633 0.000 1.521 19 N HN 0.354 nan 8.380 nan 0.000 0.497 20 D N -1.331 118.466 120.400 -1.004 0.000 2.336 20 D HA 0.180 4.820 4.640 0.000 0.000 0.229 20 D C 1.155 177.321 176.300 -0.223 0.000 1.061 20 D CA 0.515 54.229 54.000 -0.477 0.000 0.875 20 D CB -0.666 40.045 40.800 -0.148 0.000 0.904 20 D HN 1.053 nan 8.370 nan 0.000 0.525 21 G N 0.390 109.030 108.800 -0.267 0.000 2.225 21 G HA2 -0.414 3.547 3.960 0.000 0.000 0.254 21 G HA3 -0.414 3.547 3.960 0.000 0.000 0.254 21 G C 1.036 175.889 174.900 -0.079 0.000 0.988 21 G CA 0.433 45.444 45.100 -0.148 0.000 0.625 21 G HN 0.535 nan 8.290 nan 0.000 0.527 22 H N 1.666 120.642 119.070 -0.158 0.000 2.352 22 H HA 0.185 4.741 4.556 0.001 0.000 0.299 22 H C 1.618 176.885 175.328 -0.101 0.000 1.097 22 H CA 3.255 59.232 56.048 -0.119 0.000 1.311 22 H CB -0.208 29.442 29.762 -0.187 0.000 1.377 22 H HN 1.835 nan 8.280 nan 0.000 0.504 23 G N -2.431 106.387 108.800 0.030 0.000 2.663 23 G HA2 0.181 4.141 3.960 0.000 0.000 0.686 23 G HA3 0.181 4.141 3.960 0.000 0.000 0.686 23 G C 0.590 175.552 174.900 0.104 0.000 1.246 23 G CA 0.242 45.344 45.100 0.003 0.000 0.795 23 G HN 1.067 nan 8.290 nan 0.000 0.627 24 G N -2.283 106.541 108.800 0.040 0.000 2.144 24 G HA2 0.206 4.167 3.960 0.000 0.000 0.218 24 G HA3 0.206 4.167 3.960 0.000 0.000 0.218 24 G C 0.196 175.111 174.900 0.025 0.000 0.988 24 G CA 0.753 45.887 45.100 0.057 0.000 0.659 24 G HN 2.022 nan 8.290 nan 0.000 0.522 25 V N 0.369 120.252 119.914 -0.052 0.000 2.656 25 V HA 0.802 4.922 4.120 0.000 0.000 0.307 25 V C -0.040 175.995 176.094 -0.098 0.000 1.051 25 V CA -0.444 61.755 62.300 -0.170 0.000 0.893 25 V CB 2.088 33.631 31.823 -0.466 0.000 0.999 25 V HN 0.266 nan 8.190 nan 0.000 0.426 26 T N 4.131 118.621 114.554 -0.106 0.000 2.815 26 T HA 0.500 4.850 4.350 0.000 0.000 0.289 26 T C -1.307 173.296 174.700 -0.162 0.000 1.000 26 T CA -0.289 61.755 62.100 -0.092 0.000 0.958 26 T CB 0.825 69.659 68.868 -0.055 0.000 0.944 26 T HN 0.599 nan 8.240 nan 0.000 0.442 27 Y N 2.591 122.635 120.300 -0.426 0.000 2.335 27 Y HA 0.583 5.133 4.550 0.000 0.000 0.338 27 Y C -0.455 175.242 175.900 -0.337 0.000 0.977 27 Y CA -0.436 57.333 58.100 -0.551 0.000 1.114 27 Y CB 1.392 39.015 38.460 -1.395 0.000 1.182 27 Y HN 0.545 nan 8.280 nan 0.000 0.463 28 T N 6.006 120.091 114.554 -0.781 0.000 2.879 28 T HA 0.266 4.616 4.350 0.000 0.000 0.290 28 T C -1.014 173.312 174.700 -0.624 0.000 0.993 28 T CA -0.964 60.824 62.100 -0.521 0.000 0.975 28 T CB 0.598 69.294 68.868 -0.287 0.000 0.981 28 T HN 0.511 nan 8.240 nan 0.000 0.439 29 N N 1.930 120.374 118.700 -0.426 0.000 2.458 29 N HA 0.482 5.222 4.740 0.000 0.000 0.270 29 N C 0.399 175.807 175.510 -0.171 0.000 1.102 29 N CA 0.111 52.987 53.050 -0.291 0.000 0.967 29 N CB 1.613 39.931 38.487 -0.282 0.000 1.078 29 N HN 0.841 nan 8.380 nan 0.000 0.471 30 G N 1.795 110.528 108.800 -0.112 0.000 2.753 30 G HA2 0.488 4.448 3.960 0.000 0.000 0.285 30 G HA3 0.488 4.448 3.960 0.000 0.000 0.285 30 G C -2.661 172.223 174.900 -0.027 0.000 1.344 30 G CA -1.079 43.977 45.100 -0.074 0.000 1.050 30 G HN 0.315 nan 8.290 nan 0.000 0.532 31 P HA 0.205 nan 4.420 nan 0.000 0.268 31 P C 1.035 178.354 177.300 0.032 0.000 1.205 31 P CA 1.269 64.378 63.100 0.016 0.000 0.771 31 P CB 0.790 32.495 31.700 0.008 0.000 0.858 32 G N 3.196 112.048 108.800 0.086 0.000 2.611 32 G HA2 -0.277 3.684 3.960 0.000 0.000 0.301 32 G HA3 -0.277 3.684 3.960 0.000 0.000 0.301 32 G C 0.841 175.763 174.900 0.036 0.000 1.233 32 G CA 0.267 45.450 45.100 0.138 0.000 0.993 32 G HN 0.771 nan 8.290 nan 0.000 0.553 33 G N 0.335 108.969 108.800 -0.276 0.000 3.440 33 G HA2 0.437 4.398 3.960 0.000 0.000 0.263 33 G HA3 0.437 4.398 3.960 0.000 0.000 0.263 33 G C 0.543 175.320 174.900 -0.205 0.000 1.236 33 G CA 1.073 45.765 45.100 -0.680 0.000 0.927 33 G HN 0.766 nan 8.290 nan 0.000 0.530 34 Q N 0.408 120.162 119.800 -0.077 0.000 2.235 34 Q HA 0.586 4.926 4.340 0.000 0.000 0.250 34 Q C -1.035 174.990 176.000 0.040 0.000 0.909 34 Q CA -0.826 54.952 55.803 -0.043 0.000 0.910 34 Q CB 0.988 29.681 28.738 -0.075 0.000 1.223 34 Q HN 0.244 nan 8.270 nan 0.000 0.432 35 F N -0.652 119.221 119.950 -0.128 0.000 2.613 35 F HA 0.725 5.252 4.527 0.000 0.000 0.310 35 F C -1.440 174.239 175.800 -0.201 0.000 1.085 35 F CA -0.868 56.986 58.000 -0.243 0.000 0.945 35 F CB 1.696 40.570 39.000 -0.209 0.000 1.298 35 F HN 0.282 nan 8.300 nan 0.000 0.455 36 S N 1.393 116.946 115.700 -0.246 0.000 2.536 36 S HA 0.835 5.305 4.470 0.000 0.000 0.287 36 S C -1.373 173.154 174.600 -0.122 0.000 1.101 36 S CA -0.735 57.346 58.200 -0.198 0.000 0.950 36 S CB 2.059 65.159 63.200 -0.167 0.000 1.056 36 S HN 0.642 nan 8.310 nan 0.000 0.481 37 V N 2.949 122.908 119.914 0.075 0.000 2.686 37 V HA 0.597 4.717 4.120 0.000 0.000 0.306 37 V C -0.762 175.527 176.094 0.324 0.000 1.065 37 V CA -0.808 61.599 62.300 0.178 0.000 0.894 37 V CB 1.894 33.927 31.823 0.350 0.000 1.004 37 V HN 0.846 nan 8.190 nan 0.000 0.424 38 N N 3.613 122.447 118.700 0.224 0.000 2.346 38 N HA 0.710 5.450 4.740 0.000 0.000 0.289 38 N C -1.253 174.418 175.510 0.268 0.000 1.027 38 N CA -0.625 52.551 53.050 0.211 0.000 0.864 38 N CB 1.910 40.418 38.487 0.035 0.000 1.370 38 N HN 0.785 nan 8.380 nan 0.000 0.481 39 W N 1.854 123.109 121.300 -0.076 0.000 3.031 39 W HA 0.756 5.416 4.660 -0.000 0.000 0.337 39 W C -1.351 175.149 176.519 -0.032 0.000 1.187 39 W CA -1.076 56.208 57.345 -0.101 0.000 1.166 39 W CB 1.322 30.683 29.460 -0.164 0.000 1.437 39 W HN 0.421 nan 8.180 nan 0.000 0.551 40 S N 2.906 118.677 115.700 0.119 0.000 2.706 40 S HA 0.248 4.718 4.470 0.000 0.000 0.270 40 S C -0.604 174.050 174.600 0.091 0.000 1.163 40 S CA -0.616 57.597 58.200 0.021 0.000 1.042 40 S CB -0.154 63.036 63.200 -0.016 0.000 1.079 40 S HN 0.743 nan 8.310 nan 0.000 0.474 41 N N 2.009 120.770 118.700 0.101 0.000 2.714 41 N HA -0.146 4.594 4.740 0.000 0.000 0.253 41 N C 0.174 175.749 175.510 0.109 0.000 1.024 41 N CA 1.352 54.471 53.050 0.115 0.000 0.726 41 N CB -1.673 36.882 38.487 0.113 0.000 0.908 41 N HN 0.884 nan 8.380 nan 0.000 0.542 42 S N -1.590 114.155 115.700 0.075 0.000 2.640 42 S HA 0.726 5.196 4.470 0.000 0.000 0.262 42 S C 1.168 175.285 174.600 -0.805 0.000 1.232 42 S CA 0.069 58.212 58.200 -0.096 0.000 0.988 42 S CB 1.721 64.988 63.200 0.112 0.000 1.034 42 S HN 0.386 nan 8.310 nan 0.000 0.569 43 G N -0.128 108.121 108.800 -0.919 0.000 3.134 43 G HA2 0.312 4.272 3.960 0.000 0.000 0.158 43 G HA3 0.312 4.272 3.960 0.000 0.000 0.158 43 G C -0.677 173.563 174.900 -1.101 0.000 1.334 43 G CA -0.838 43.239 45.100 -1.705 0.000 1.001 43 G HN 0.857 nan 8.290 nan 0.000 0.600 44 N N -0.382 117.936 118.700 -0.636 0.000 2.419 44 N HA 0.523 5.263 4.740 0.000 0.000 0.277 44 N C -1.379 174.094 175.510 -0.061 0.000 1.006 44 N CA -0.491 52.472 53.050 -0.144 0.000 0.923 44 N CB 1.102 39.744 38.487 0.258 0.000 1.140 44 N HN 0.350 nan 8.380 nan 0.000 0.488 45 F N 1.021 120.905 119.950 -0.110 0.000 2.645 45 F HA 0.721 5.249 4.527 0.000 0.000 0.310 45 F C -1.889 173.966 175.800 0.092 0.000 1.102 45 F CA -0.838 57.105 58.000 -0.095 0.000 0.952 45 F CB 1.043 39.942 39.000 -0.168 0.000 1.326 45 F HN 0.006 nan 8.300 nan 0.000 0.456 46 V N 1.214 121.329 119.914 0.334 0.000 2.711 46 V HA 0.883 5.003 4.120 0.000 0.000 0.304 46 V C -0.385 175.872 176.094 0.273 0.000 1.097 46 V CA -0.305 62.089 62.300 0.156 0.000 0.906 46 V CB 1.549 33.422 31.823 0.084 0.000 1.015 46 V HN 1.331 nan 8.190 nan 0.000 0.427 47 G N 1.656 110.565 108.800 0.181 0.000 2.746 47 G HA2 0.857 4.817 3.960 0.000 0.000 0.297 47 G HA3 0.857 4.817 3.960 0.000 0.000 0.297 47 G C -0.569 174.201 174.900 -0.217 0.000 1.426 47 G CA 0.039 45.145 45.100 0.009 0.000 0.989 47 G HN 1.286 nan 8.290 nan 0.000 0.520 48 G N -0.103 108.398 108.800 -0.497 0.000 2.349 48 G HA2 0.587 4.548 3.960 0.000 0.000 0.294 48 G HA3 0.587 4.548 3.960 0.000 0.000 0.294 48 G C -1.732 172.836 174.900 -0.553 0.000 1.380 48 G CA -0.834 43.636 45.100 -1.049 0.000 0.811 48 G HN 0.611 nan 8.290 nan 0.000 0.519 49 K N -0.888 119.279 120.400 -0.389 0.000 2.328 49 K HA 0.805 5.125 4.320 0.000 0.000 0.246 49 K C 0.213 176.827 176.600 0.022 0.000 0.955 49 K CA -0.079 56.167 56.287 -0.068 0.000 0.817 49 K CB 2.374 34.882 32.500 0.015 0.000 1.208 49 K HN 1.153 nan 8.250 nan 0.000 0.432 50 G N 0.733 109.544 108.800 0.017 0.000 2.649 50 G HA2 0.197 4.158 3.960 0.000 0.000 0.078 50 G HA3 0.197 4.158 3.960 0.000 0.000 0.078 50 G C -1.744 173.012 174.900 -0.240 0.000 1.110 50 G CA -0.625 44.405 45.100 -0.117 0.000 1.269 50 G HN 0.477 nan 8.290 nan 0.000 0.581 51 W N -0.068 121.480 121.300 0.413 0.000 3.033 51 W HA 0.713 5.373 4.660 0.000 0.000 0.336 51 W C -0.925 175.649 176.519 0.091 0.000 1.173 51 W CA -0.438 57.089 57.345 0.304 0.000 1.185 51 W CB 2.221 31.812 29.460 0.219 0.000 1.425 51 W HN 0.543 nan 8.180 nan 0.000 0.536 52 Q N 2.990 122.902 119.800 0.187 0.000 2.483 52 Q HA 0.326 4.666 4.340 0.000 0.000 0.245 52 Q C -2.568 173.468 176.000 0.061 0.000 0.902 52 Q CA -1.197 54.499 55.803 -0.178 0.000 0.767 52 Q CB 1.793 29.908 28.738 -1.040 0.000 1.341 52 Q HN 0.095 nan 8.270 nan 0.000 0.453 53 P HA 0.550 nan 4.420 nan 0.000 0.278 53 P C -0.096 177.279 177.300 0.125 0.000 1.258 53 P CA -0.350 62.773 63.100 0.038 0.000 0.811 53 P CB 1.284 32.988 31.700 0.008 0.000 1.063 54 G N -0.287 108.583 108.800 0.117 0.000 2.532 54 G HA2 0.612 4.573 3.960 0.000 0.000 0.291 54 G HA3 0.612 4.573 3.960 0.000 0.000 0.291 54 G C -0.486 174.441 174.900 0.045 0.000 1.349 54 G CA -0.313 44.870 45.100 0.138 0.000 1.038 54 G HN 0.789 nan 8.290 nan 0.000 0.518 55 T N -3.404 111.165 114.554 0.024 0.000 2.865 55 T HA 0.463 4.813 4.350 0.000 0.000 0.294 55 T C 0.417 175.161 174.700 0.073 0.000 1.119 55 T CA -0.836 61.265 62.100 0.001 0.000 1.007 55 T CB 2.171 71.011 68.868 -0.046 0.000 1.225 55 T HN 0.325 nan 8.240 nan 0.000 0.515 56 K N 0.656 121.086 120.400 0.050 0.000 2.444 56 K HA 0.139 4.459 4.320 0.000 0.000 0.193 56 K C 0.702 177.428 176.600 0.211 0.000 1.024 56 K CA 0.304 56.699 56.287 0.179 0.000 1.077 56 K CB -0.001 32.510 32.500 0.018 0.000 0.833 56 K HN 0.648 nan 8.250 nan 0.000 0.517 57 N N 0.352 119.085 118.700 0.055 0.000 2.377 57 N HA 0.002 4.743 4.740 0.000 0.000 0.259 57 N C -0.757 174.709 175.510 -0.073 0.000 1.332 57 N CA -0.359 52.675 53.050 -0.026 0.000 0.877 57 N CB 0.209 38.675 38.487 -0.035 0.000 1.299 57 N HN -0.111 nan 8.380 nan 0.000 0.501 58 K N 0.736 121.086 120.400 -0.084 0.000 2.326 58 K HA 0.278 4.599 4.320 0.000 0.000 0.275 58 K C -0.798 175.724 176.600 -0.131 0.000 1.018 58 K CA -0.310 55.882 56.287 -0.159 0.000 0.962 58 K CB 0.931 33.274 32.500 -0.262 0.000 0.953 58 K HN -0.097 nan 8.250 nan 0.000 0.475 59 V N 6.679 126.528 119.914 -0.109 0.000 2.347 59 V HA 0.301 4.421 4.120 0.000 0.000 0.280 59 V C -0.023 176.072 176.094 0.002 0.000 1.021 59 V CA -0.638 61.637 62.300 -0.042 0.000 0.847 59 V CB 0.886 32.697 31.823 -0.020 0.000 0.990 59 V HN 0.639 nan 8.190 nan 0.000 0.444 60 I N 5.452 126.070 120.570 0.079 0.000 2.359 60 I HA 0.439 4.610 4.170 0.000 0.000 0.294 60 I C -0.036 176.268 176.117 0.311 0.000 0.987 60 I CA -0.389 61.045 61.300 0.222 0.000 1.225 60 I CB 1.280 39.455 38.000 0.292 0.000 1.366 60 I HN 0.545 nan 8.210 nan 0.000 0.466 61 N N 6.891 125.792 118.700 0.335 0.000 2.405 61 N HA 0.623 5.364 4.740 0.000 0.000 0.299 61 N C -1.077 174.652 175.510 0.365 0.000 1.075 61 N CA -0.323 52.884 53.050 0.262 0.000 0.884 61 N CB 2.434 41.019 38.487 0.163 0.000 1.194 61 N HN 0.448 nan 8.380 nan 0.000 0.491 62 F N -1.244 118.786 119.950 0.134 0.000 2.608 62 F HA 0.698 5.226 4.527 0.002 0.000 0.309 62 F C -0.705 175.142 175.800 0.079 0.000 1.103 62 F CA -1.010 57.058 58.000 0.114 0.000 0.954 62 F CB 1.247 40.331 39.000 0.138 0.000 1.267 62 F HN 0.409 nan 8.300 nan 0.000 0.444 63 S N 1.165 116.926 115.700 0.103 0.000 2.570 63 S HA 1.026 5.496 4.470 0.000 0.000 0.270 63 S C -0.602 174.040 174.600 0.071 0.000 1.149 63 S CA -0.288 57.919 58.200 0.011 0.000 0.837 63 S CB 1.393 64.570 63.200 -0.038 0.000 1.124 63 S HN 2.530 nan 8.310 nan 0.000 0.465 64 G N 0.690 109.527 108.800 0.061 0.000 2.339 64 G HA2 0.419 4.379 3.960 0.000 0.000 0.275 64 G HA3 0.419 4.379 3.960 0.000 0.000 0.275 64 G C -0.977 173.975 174.900 0.088 0.000 1.323 64 G CA -0.207 44.922 45.100 0.048 0.000 0.927 64 G HN 1.953 nan 8.290 nan 0.000 0.486 65 S N -1.055 114.693 115.700 0.081 0.000 2.454 65 S HA 0.696 5.166 4.470 0.000 0.000 0.306 65 S C -1.153 173.573 174.600 0.210 0.000 1.100 65 S CA -0.629 57.639 58.200 0.113 0.000 1.087 65 S CB 1.997 65.229 63.200 0.053 0.000 1.019 65 S HN 1.707 nan 8.310 nan 0.000 0.480 66 Y N 2.452 122.804 120.300 0.087 0.000 2.349 66 Y HA 0.497 5.047 4.550 0.000 0.000 0.324 66 Y C -1.483 174.482 175.900 0.109 0.000 1.005 66 Y CA -1.433 56.746 58.100 0.132 0.000 1.240 66 Y CB 1.026 39.589 38.460 0.170 0.000 1.117 66 Y HN 0.853 nan 8.280 nan 0.000 0.463 67 N N 8.194 126.750 118.700 -0.240 0.000 2.841 67 N HA 0.300 5.041 4.740 0.000 0.000 0.257 67 N C -3.055 172.217 175.510 -0.398 0.000 1.396 67 N CA -1.414 51.454 53.050 -0.303 0.000 0.823 67 N CB 1.220 39.607 38.487 -0.166 0.000 1.162 67 N HN 0.334 nan 8.380 nan 0.000 0.503 68 P HA 0.127 nan 4.420 nan 0.000 0.279 68 P C -0.799 176.402 177.300 -0.166 0.000 1.239 68 P CA -0.284 62.664 63.100 -0.252 0.000 0.789 68 P CB 1.082 32.699 31.700 -0.138 0.000 0.933 69 N N 1.526 120.134 118.700 -0.153 0.000 2.918 69 N HA 0.437 5.177 4.740 0.000 0.000 0.270 69 N C 0.177 175.695 175.510 0.014 0.000 1.536 69 N CA 0.071 53.062 53.050 -0.099 0.000 0.877 69 N CB -0.205 38.175 38.487 -0.180 0.000 1.190 69 N HN 0.795 nan 8.380 nan 0.000 0.492 70 G N 1.475 110.326 108.800 0.086 0.000 2.297 70 G HA2 -0.178 3.782 3.960 0.000 0.000 0.209 70 G HA3 -0.178 3.782 3.960 0.000 0.000 0.209 70 G C -1.005 174.033 174.900 0.231 0.000 1.267 70 G CA -0.979 44.212 45.100 0.152 0.000 1.127 70 G HN 0.557 nan 8.290 nan 0.000 0.498 71 N N 0.558 119.412 118.700 0.256 0.000 2.416 71 N HA 0.457 5.197 4.740 0.000 0.000 0.265 71 N C -0.277 175.371 175.510 0.230 0.000 1.195 71 N CA 0.881 54.096 53.050 0.275 0.000 0.943 71 N CB 0.307 38.958 38.487 0.273 0.000 1.115 71 N HN 0.810 nan 8.380 nan 0.000 0.481 72 S N 2.697 118.519 115.700 0.204 0.000 2.567 72 S HA 0.474 4.944 4.470 0.000 0.000 0.270 72 S C -2.070 172.684 174.600 0.257 0.000 1.152 72 S CA -0.619 57.648 58.200 0.112 0.000 0.835 72 S CB 0.526 64.017 63.200 0.485 0.000 1.115 72 S HN 0.469 nan 8.310 nan 0.000 0.459 73 Y N 1.219 121.710 120.300 0.318 0.000 2.545 73 Y HA 0.792 5.342 4.550 0.000 0.000 0.348 73 Y C -0.738 175.218 175.900 0.094 0.000 1.002 73 Y CA -1.288 56.977 58.100 0.275 0.000 1.039 73 Y CB 1.249 39.843 38.460 0.224 0.000 1.271 73 Y HN 0.541 nan 8.280 nan 0.000 0.467 74 L N 2.320 123.590 121.223 0.079 0.000 2.342 74 L HA 0.876 5.216 4.340 0.000 0.000 0.276 74 L C -0.971 175.889 176.870 -0.017 0.000 0.997 74 L CA -0.171 54.545 54.840 -0.206 0.000 0.838 74 L CB 0.984 42.599 42.059 -0.740 0.000 1.224 74 L HN 0.720 nan 8.230 nan 0.000 0.416 75 S N 2.718 118.450 115.700 0.053 0.000 2.638 75 S HA 0.677 5.147 4.470 0.000 0.000 0.274 75 S C -1.085 173.563 174.600 0.080 0.000 1.157 75 S CA -0.836 57.429 58.200 0.109 0.000 0.826 75 S CB 1.790 65.180 63.200 0.318 0.000 1.139 75 S HN 0.296 nan 8.310 nan 0.000 0.474 76 V N 2.418 122.396 119.914 0.107 0.000 2.406 76 V HA 0.469 4.589 4.120 0.000 0.000 0.272 76 V C -1.092 175.107 176.094 0.175 0.000 1.043 76 V CA -0.176 62.215 62.300 0.152 0.000 0.915 76 V CB 0.353 32.266 31.823 0.150 0.000 0.988 76 V HN 0.795 nan 8.190 nan 0.000 0.466 77 Y N 3.890 124.142 120.300 -0.080 0.000 2.477 77 Y HA 0.848 5.398 4.550 0.000 0.000 0.347 77 Y C 0.094 175.682 175.900 -0.519 0.000 0.981 77 Y CA -0.101 57.738 58.100 -0.435 0.000 1.033 77 Y CB 2.204 40.413 38.460 -0.418 0.000 1.245 77 Y HN 0.773 nan 8.280 nan 0.000 0.455 78 G N 2.296 109.965 108.800 -1.886 0.000 2.489 78 G HA2 0.422 4.382 3.960 0.000 0.000 0.305 78 G HA3 0.422 4.382 3.960 0.000 0.000 0.305 78 G C -2.526 171.304 174.900 -1.784 0.000 1.311 78 G CA -0.909 43.241 45.100 -1.583 0.000 0.813 78 G HN 0.592 nan 8.290 nan 0.000 0.480 79 W N -0.637 120.027 121.300 -1.060 0.000 3.031 79 W HA 0.765 5.425 4.660 0.001 0.000 0.337 79 W C 0.162 176.499 176.519 -0.304 0.000 1.187 79 W CA -0.592 56.353 57.345 -0.667 0.000 1.166 79 W CB 2.504 31.517 29.460 -0.745 0.000 1.437 79 W HN 0.711 nan 8.180 nan 0.000 0.551 80 S N 1.041 116.785 115.700 0.072 0.000 2.570 80 S HA 0.812 5.282 4.470 0.000 0.000 0.286 80 S C -1.042 173.563 174.600 0.009 0.000 1.099 80 S CA -0.812 57.392 58.200 0.006 0.000 0.913 80 S CB 1.141 64.319 63.200 -0.037 0.000 1.085 80 S HN 0.497 nan 8.310 nan 0.000 0.480 81 R N 1.916 122.398 120.500 -0.031 0.000 2.740 81 R HA 0.511 4.851 4.340 0.000 0.000 0.282 81 R C -0.765 175.518 176.300 -0.028 0.000 0.969 81 R CA -0.914 55.165 56.100 -0.034 0.000 0.918 81 R CB 0.903 31.166 30.300 -0.061 0.000 1.175 81 R HN 0.812 nan 8.270 nan 0.000 0.464 82 N N 1.431 120.124 118.700 -0.013 0.000 2.642 82 N HA -0.111 4.629 4.740 0.000 0.000 0.269 82 N C -2.474 173.029 175.510 -0.011 0.000 1.073 82 N CA 0.553 53.599 53.050 -0.008 0.000 0.748 82 N CB -1.013 37.463 38.487 -0.018 0.000 0.894 82 N HN 0.503 nan 8.380 nan 0.000 0.548 83 P HA 0.166 nan 4.420 nan 0.000 0.277 83 P C 0.128 177.458 177.300 0.050 0.000 1.240 83 P CA -0.777 62.348 63.100 0.042 0.000 0.798 83 P CB 0.953 32.697 31.700 0.073 0.000 0.979 84 L N 3.507 124.778 121.223 0.081 0.000 2.385 84 L HA 0.283 4.624 4.340 0.000 0.000 0.281 84 L C -0.581 176.385 176.870 0.160 0.000 1.106 84 L CA 0.368 55.263 54.840 0.091 0.000 0.856 84 L CB -0.809 41.297 42.059 0.078 0.000 1.186 84 L HN 0.177 nan 8.230 nan 0.000 0.453 85 I N 4.654 125.290 120.570 0.111 0.000 2.686 85 I HA 0.364 4.534 4.170 0.000 0.000 0.295 85 I C -0.437 175.529 176.117 -0.250 0.000 1.114 85 I CA -0.495 60.849 61.300 0.074 0.000 1.038 85 I CB 2.018 40.063 38.000 0.074 0.000 1.238 85 I HN 0.601 nan 8.210 nan 0.000 0.420 86 E N 6.090 125.975 120.200 -0.525 0.000 2.158 86 E HA 0.503 4.854 4.350 0.000 0.000 0.271 86 E C -1.797 174.391 176.600 -0.687 0.000 0.911 86 E CA -0.439 55.167 56.400 -1.323 0.000 0.767 86 E CB 1.496 30.306 29.700 -1.483 0.000 1.120 86 E HN 0.470 nan 8.360 nan 0.000 0.405 87 Y N 2.137 121.962 120.300 -0.792 0.000 2.570 87 Y HA 0.650 5.200 4.550 0.000 0.000 0.345 87 Y C -1.831 173.819 175.900 -0.417 0.000 1.014 87 Y CA -1.217 56.608 58.100 -0.458 0.000 1.063 87 Y CB 1.046 39.406 38.460 -0.166 0.000 1.272 87 Y HN 0.320 nan 8.280 nan 0.000 0.477 88 Y N 2.068 122.306 120.300 -0.104 0.000 2.421 88 Y HA 0.604 5.154 4.550 0.000 0.000 0.339 88 Y C -0.940 175.124 175.900 0.274 0.000 0.996 88 Y CA -1.232 56.854 58.100 -0.024 0.000 1.046 88 Y CB 2.276 40.459 38.460 -0.461 0.000 1.226 88 Y HN 0.614 nan 8.280 nan 0.000 0.445 89 I N 4.400 125.214 120.570 0.407 0.000 2.502 89 I HA 0.274 4.445 4.170 0.000 0.000 0.276 89 I C -0.935 175.359 176.117 0.295 0.000 1.057 89 I CA -0.705 60.745 61.300 0.250 0.000 1.163 89 I CB 0.825 38.756 38.000 -0.115 0.000 1.288 89 I HN 0.272 nan 8.210 nan 0.000 0.479 90 V N 6.286 126.445 119.914 0.409 0.000 2.439 90 V HA 0.106 4.226 4.120 0.000 0.000 0.271 90 V C 1.158 177.453 176.094 0.336 0.000 1.040 90 V CA -0.071 62.442 62.300 0.355 0.000 1.002 90 V CB 0.733 32.763 31.823 0.345 0.000 1.000 90 V HN 0.638 nan 8.190 nan 0.000 0.477 91 E N 3.464 123.793 120.200 0.215 0.000 2.276 91 E HA 0.128 4.478 4.350 0.000 0.000 0.193 91 E C 0.513 177.194 176.600 0.135 0.000 0.983 91 E CA 0.386 56.909 56.400 0.204 0.000 0.861 91 E CB 0.484 30.259 29.700 0.126 0.000 0.817 91 E HN 0.812 nan 8.360 nan 0.000 0.485 92 N N -0.973 117.758 118.700 0.052 0.000 2.745 92 N HA 0.318 5.059 4.740 0.000 0.000 0.256 92 N C -1.752 173.822 175.510 0.106 0.000 1.268 92 N CA -0.562 52.437 53.050 -0.086 0.000 0.887 92 N CB 1.425 39.985 38.487 0.123 0.000 1.575 92 N HN -0.111 nan 8.380 nan 0.000 0.496 93 F N -0.717 119.237 119.950 0.006 0.000 2.686 93 F HA 0.768 5.296 4.527 0.001 0.000 0.311 93 F C 0.467 176.403 175.800 0.227 0.000 1.128 93 F CA -0.593 57.542 58.000 0.225 0.000 0.946 93 F CB 0.515 39.617 39.000 0.169 0.000 1.336 93 F HN 0.430 nan 8.300 nan 0.000 0.457 94 G N 0.201 109.348 108.800 0.578 0.000 3.056 94 G HA2 0.284 4.245 3.960 0.000 0.000 0.175 94 G HA3 0.284 4.245 3.960 0.000 0.000 0.175 94 G C 0.765 175.914 174.900 0.415 0.000 1.894 94 G CA 0.485 45.807 45.100 0.370 0.000 0.910 94 G HN 1.027 nan 8.290 nan 0.000 0.462 95 T N -3.308 111.460 114.554 0.357 0.000 3.081 95 T HA 0.191 4.541 4.350 0.000 0.000 0.255 95 T C 0.105 175.027 174.700 0.369 0.000 1.113 95 T CA 0.340 62.630 62.100 0.317 0.000 1.082 95 T CB -0.087 68.918 68.868 0.228 0.000 0.939 95 T HN 0.230 nan 8.240 nan 0.000 0.506 96 Y N 2.143 122.572 120.300 0.216 0.000 2.361 96 Y HA 0.542 5.092 4.550 0.001 0.000 0.337 96 Y C -0.774 174.973 175.900 -0.255 0.000 0.965 96 Y CA -2.290 55.834 58.100 0.039 0.000 1.091 96 Y CB 1.235 39.722 38.460 0.045 0.000 1.182 96 Y HN -0.070 nan 8.280 nan 0.000 0.450 97 N N 8.234 126.328 118.700 -1.009 0.000 2.420 97 N HA 0.149 4.889 4.740 0.000 0.000 0.262 97 N C -1.879 172.684 175.510 -1.577 0.000 1.144 97 N CA -1.865 50.292 53.050 -1.489 0.000 0.952 97 N CB 1.537 39.476 38.487 -0.913 0.000 1.081 97 N HN 0.491 nan 8.380 nan 0.000 0.480 98 P HA -0.121 nan 4.420 nan 0.000 0.221 98 P C 0.759 177.099 177.300 -1.599 0.000 1.145 98 P CA 1.013 63.301 63.100 -1.353 0.000 0.795 98 P CB 0.173 30.880 31.700 -1.655 0.000 0.775 99 S N -2.202 112.596 115.700 -1.503 0.000 2.603 99 S HA 0.027 4.498 4.470 0.000 0.000 0.220 99 S C 0.818 174.766 174.600 -1.086 0.000 0.967 99 S CA -0.163 57.099 58.200 -1.563 0.000 0.920 99 S CB -1.505 60.510 63.200 -1.975 0.000 0.773 99 S HN 0.010 nan 8.310 nan 0.000 0.529 100 T N 2.779 116.799 114.554 -0.890 0.000 2.831 100 T HA 0.429 4.779 4.350 0.000 0.000 0.291 100 T C 1.402 175.885 174.700 -0.362 0.000 0.981 100 T CA 0.955 62.730 62.100 -0.541 0.000 1.174 100 T CB 0.138 68.719 68.868 -0.480 0.000 0.929 100 T HN 0.904 nan 8.240 nan 0.000 0.532 101 G N 2.089 110.736 108.800 -0.255 0.000 2.195 101 G HA2 -0.088 3.872 3.960 0.000 0.000 0.246 101 G HA3 -0.088 3.872 3.960 0.000 0.000 0.246 101 G C 0.285 175.085 174.900 -0.167 0.000 0.984 101 G CA -0.035 44.966 45.100 -0.166 0.000 0.633 101 G HN 1.137 nan 8.290 nan 0.000 0.525 102 A N -0.077 122.586 122.820 -0.263 0.000 2.271 102 A HA 0.767 5.088 4.320 0.000 0.000 0.288 102 A C 0.543 178.135 177.584 0.014 0.000 1.094 102 A CA 0.803 52.739 52.037 -0.169 0.000 0.828 102 A CB 0.573 19.372 19.000 -0.336 0.000 1.091 102 A HN 0.753 nan 8.150 nan 0.000 0.493 103 T N 1.732 116.319 114.554 0.054 0.000 2.743 103 T HA 0.292 4.642 4.350 0.000 0.000 0.293 103 T C 0.100 174.841 174.700 0.069 0.000 0.945 103 T CA -0.286 61.846 62.100 0.054 0.000 1.030 103 T CB 0.447 69.305 68.868 -0.017 0.000 0.912 103 T HN 0.580 nan 8.240 nan 0.000 0.483 104 K N 3.390 123.800 120.400 0.017 0.000 2.383 104 K HA 0.143 4.463 4.320 0.000 0.000 0.286 104 K C 0.252 176.744 176.600 -0.180 0.000 1.051 104 K CA -0.517 55.609 56.287 -0.268 0.000 0.974 104 K CB 0.289 32.619 32.500 -0.283 0.000 0.968 104 K HN 0.296 nan 8.250 nan 0.000 0.475 105 L N 3.269 124.377 121.223 -0.191 0.000 2.253 105 L HA 0.315 4.655 4.340 0.000 0.000 0.205 105 L C 1.137 177.973 176.870 -0.056 0.000 1.078 105 L CA 1.223 56.012 54.840 -0.086 0.000 0.805 105 L CB -0.183 41.855 42.059 -0.035 0.000 0.963 105 L HN 0.978 nan 8.230 nan 0.000 0.459 106 G N -1.699 107.055 108.800 -0.076 0.000 2.364 106 G HA2 0.388 4.348 3.960 0.000 0.000 0.286 106 G HA3 0.388 4.348 3.960 0.000 0.000 0.286 106 G C -1.498 173.391 174.900 -0.018 0.000 1.241 106 G CA -0.584 44.498 45.100 -0.030 0.000 0.887 106 G HN -0.016 nan 8.290 nan 0.000 0.484 107 E N -1.761 118.457 120.200 0.030 0.000 2.408 107 E HA 0.649 4.999 4.350 0.000 0.000 0.275 107 E C -1.666 174.980 176.600 0.077 0.000 0.935 107 E CA -0.941 55.500 56.400 0.067 0.000 0.775 107 E CB 3.353 33.083 29.700 0.049 0.000 1.277 107 E HN 0.687 nan 8.360 nan 0.000 0.455 108 V N 0.871 120.851 119.914 0.111 0.000 2.969 108 V HA 0.420 4.541 4.120 0.000 0.000 0.304 108 V C -1.453 174.692 176.094 0.085 0.000 1.192 108 V CA -0.261 62.060 62.300 0.035 0.000 0.962 108 V CB 2.409 34.186 31.823 -0.077 0.000 1.045 108 V HN 0.744 nan 8.190 nan 0.000 0.428 109 T N 4.651 119.219 114.554 0.023 0.000 2.767 109 T HA 0.674 5.024 4.350 0.000 0.000 0.284 109 T C -0.562 174.139 174.700 0.001 0.000 0.973 109 T CA -0.100 62.042 62.100 0.069 0.000 0.996 109 T CB 1.145 70.036 68.868 0.038 0.000 0.927 109 T HN 0.861 nan 8.240 nan 0.000 0.456 110 S N 2.630 118.395 115.700 0.108 0.000 2.543 110 S HA 0.336 4.806 4.470 0.000 0.000 0.273 110 S C -1.209 173.509 174.600 0.197 0.000 1.152 110 S CA -0.719 57.492 58.200 0.017 0.000 0.910 110 S CB 0.756 63.768 63.200 -0.313 0.000 1.105 110 S HN 0.817 nan 8.310 nan 0.000 0.465 111 D N 2.970 123.437 120.400 0.112 0.000 2.689 111 D HA -0.175 4.465 4.640 0.000 0.000 0.237 111 D C 0.904 177.296 176.300 0.154 0.000 1.148 111 D CA 1.744 55.827 54.000 0.138 0.000 0.656 111 D CB -1.465 39.445 40.800 0.184 0.000 1.050 111 D HN 1.560 nan 8.370 nan 0.000 0.426 112 G N -1.036 107.831 108.800 0.112 0.000 2.143 112 G HA2 -0.227 3.734 3.960 0.000 0.000 0.249 112 G HA3 -0.227 3.734 3.960 0.000 0.000 0.249 112 G C 0.160 175.111 174.900 0.085 0.000 0.981 112 G CA 0.776 45.927 45.100 0.085 0.000 0.665 112 G HN 1.031 nan 8.290 nan 0.000 0.528 113 S N -1.909 113.866 115.700 0.126 0.000 2.547 113 S HA 0.634 5.104 4.470 0.000 0.000 0.270 113 S C -0.248 174.424 174.600 0.120 0.000 1.150 113 S CA 0.074 58.310 58.200 0.061 0.000 0.850 113 S CB 1.928 65.097 63.200 -0.052 0.000 1.118 113 S HN 1.012 nan 8.310 nan 0.000 0.461 114 V N 3.635 123.585 119.914 0.060 0.000 2.649 114 V HA 0.461 4.582 4.120 0.000 0.000 0.292 114 V C -1.108 175.051 176.094 0.108 0.000 1.055 114 V CA -0.040 62.337 62.300 0.128 0.000 1.023 114 V CB 0.724 32.593 31.823 0.076 0.000 0.992 114 V HN 0.820 nan 8.190 nan 0.000 0.480 115 Y N 1.342 121.727 120.300 0.141 0.000 2.409 115 Y HA 0.423 4.973 4.550 -0.000 0.000 0.343 115 Y C 0.200 176.210 175.900 0.183 0.000 0.973 115 Y CA -1.043 57.188 58.100 0.219 0.000 1.064 115 Y CB 1.512 40.164 38.460 0.319 0.000 1.207 115 Y HN 0.575 nan 8.280 nan 0.000 0.452 116 D N 3.958 124.560 120.400 0.336 0.000 2.225 116 D HA 0.380 5.021 4.640 0.000 0.000 0.248 116 D C -0.442 175.941 176.300 0.138 0.000 1.096 116 D CA -0.021 54.065 54.000 0.145 0.000 0.863 116 D CB 1.873 42.747 40.800 0.124 0.000 1.156 116 D HN 0.407 nan 8.370 nan 0.000 0.450 117 I N 2.493 123.014 120.570 -0.082 0.000 2.359 117 I HA 0.278 4.448 4.170 0.000 0.000 0.294 117 I C -0.606 175.305 176.117 -0.342 0.000 0.987 117 I CA -0.559 60.772 61.300 0.051 0.000 1.225 117 I CB 0.660 38.796 38.000 0.226 0.000 1.366 117 I HN 0.238 nan 8.210 nan 0.000 0.466 118 Y N 4.267 124.626 120.300 0.099 0.000 2.638 118 Y HA 0.732 5.282 4.550 0.000 0.000 0.339 118 Y C -0.257 175.558 175.900 -0.142 0.000 1.084 118 Y CA -1.077 57.003 58.100 -0.034 0.000 1.068 118 Y CB 1.791 40.192 38.460 -0.099 0.000 1.294 118 Y HN 0.411 nan 8.280 nan 0.000 0.480 119 R N 0.133 120.605 120.500 -0.048 0.000 2.643 119 R HA 0.697 5.037 4.340 0.000 0.000 0.269 119 R C -1.826 174.418 176.300 -0.093 0.000 1.037 119 R CA -0.445 55.463 56.100 -0.321 0.000 0.894 119 R CB 2.373 32.224 30.300 -0.750 0.000 1.238 119 R HN 0.819 nan 8.270 nan 0.000 0.459 120 T N 1.025 115.582 114.554 0.005 0.000 2.894 120 T HA 0.235 4.585 4.350 0.000 0.000 0.309 120 T C -1.727 173.068 174.700 0.159 0.000 1.208 120 T CA -0.510 61.638 62.100 0.081 0.000 1.016 120 T CB 1.891 70.806 68.868 0.079 0.000 1.192 120 T HN 0.590 nan 8.240 nan 0.000 0.491 121 Q N 2.478 122.331 119.800 0.087 0.000 2.256 121 Q HA 0.525 4.865 4.340 0.000 0.000 0.257 121 Q C -0.748 175.120 176.000 -0.220 0.000 0.936 121 Q CA -0.932 54.810 55.803 -0.101 0.000 0.903 121 Q CB 0.725 29.355 28.738 -0.180 0.000 1.263 121 Q HN 0.439 nan 8.270 nan 0.000 0.440 122 R N 2.750 122.976 120.500 -0.456 0.000 2.265 122 R HA 0.384 4.725 4.340 0.000 0.000 0.328 122 R C -1.132 174.856 176.300 -0.520 0.000 0.969 122 R CA -0.554 55.231 56.100 -0.525 0.000 0.832 122 R CB 1.297 31.060 30.300 -0.895 0.000 1.139 122 R HN 0.385 nan 8.270 nan 0.000 0.457 123 V N 4.124 123.875 119.914 -0.273 0.000 2.394 123 V HA 0.123 4.243 4.120 0.000 0.000 0.282 123 V C 0.411 176.444 176.094 -0.102 0.000 1.031 123 V CA -0.859 61.333 62.300 -0.181 0.000 0.881 123 V CB 1.066 32.818 31.823 -0.118 0.000 0.982 123 V HN 0.763 nan 8.190 nan 0.000 0.451 124 N N 3.544 122.209 118.700 -0.057 0.000 2.705 124 N HA -0.160 4.580 4.740 0.000 0.000 0.255 124 N C -0.097 175.437 175.510 0.040 0.000 1.008 124 N CA 0.799 53.854 53.050 0.008 0.000 0.742 124 N CB -0.493 37.997 38.487 0.004 0.000 0.906 124 N HN 0.700 nan 8.380 nan 0.000 0.541 125 Q N -0.730 119.119 119.800 0.083 0.000 2.297 125 Q HA 0.576 4.916 4.340 0.000 0.000 0.269 125 Q C -2.233 173.930 176.000 0.272 0.000 1.051 125 Q CA -1.733 54.165 55.803 0.158 0.000 0.869 125 Q CB 0.944 29.760 28.738 0.131 0.000 1.346 125 Q HN 0.053 nan 8.270 nan 0.000 0.457 126 P HA 0.096 nan 4.420 nan 0.000 0.271 126 P C -0.700 176.665 177.300 0.109 0.000 1.216 126 P CA 0.265 63.430 63.100 0.108 0.000 0.776 126 P CB 0.811 32.535 31.700 0.039 0.000 0.881 127 S N 1.285 116.904 115.700 -0.135 0.000 2.688 127 S HA 0.352 4.822 4.470 0.000 0.000 0.275 127 S C 1.000 175.186 174.600 -0.689 0.000 1.175 127 S CA -0.793 57.070 58.200 -0.562 0.000 0.818 127 S CB 0.235 63.079 63.200 -0.593 0.000 1.157 127 S HN 0.398 nan 8.310 nan 0.000 0.482 128 I N -0.557 119.327 120.570 -1.144 0.000 2.850 128 I HA 0.109 4.280 4.170 0.000 0.000 0.266 128 I C 1.498 177.349 176.117 -0.444 0.000 1.257 128 I CA 1.310 62.142 61.300 -0.781 0.000 1.465 128 I CB -0.677 36.766 38.000 -0.928 0.000 1.091 128 I HN 0.692 nan 8.210 nan 0.000 0.467 129 I N -1.484 118.856 120.570 -0.384 0.000 4.082 129 I HA 0.711 4.881 4.170 0.000 0.000 0.337 129 I C 0.737 176.765 176.117 -0.148 0.000 1.352 129 I CA 0.020 61.189 61.300 -0.219 0.000 1.097 129 I CB 0.210 38.108 38.000 -0.170 0.000 1.048 129 I HN 0.282 nan 8.210 nan 0.000 0.393 130 G N 1.183 109.887 108.800 -0.160 0.000 2.409 130 G HA2 -0.140 3.820 3.960 0.000 0.000 0.421 130 G HA3 -0.140 3.820 3.960 0.000 0.000 0.421 130 G C -0.445 174.437 174.900 -0.030 0.000 1.259 130 G CA -0.419 44.632 45.100 -0.083 0.000 1.011 130 G HN 0.149 nan 8.290 nan 0.000 0.497 131 T N 1.284 115.843 114.554 0.009 0.000 2.829 131 T HA 0.591 4.942 4.350 0.000 0.000 0.293 131 T C 0.679 175.425 174.700 0.077 0.000 0.970 131 T CA 1.534 63.666 62.100 0.054 0.000 1.168 131 T CB 0.454 69.346 68.868 0.040 0.000 0.911 131 T HN 1.978 nan 8.240 nan 0.000 0.535 132 A N 3.272 126.188 122.820 0.161 0.000 2.581 132 A HA 0.779 5.100 4.320 0.000 0.000 0.290 132 A C -0.455 177.276 177.584 0.245 0.000 1.119 132 A CA -0.950 51.202 52.037 0.192 0.000 0.670 132 A CB 1.428 20.546 19.000 0.196 0.000 1.280 132 A HN 0.558 nan 8.150 nan 0.000 0.425 133 T N 1.483 116.137 114.554 0.166 0.000 2.792 133 T HA 0.709 5.059 4.350 0.000 0.000 0.280 133 T C -0.997 173.735 174.700 0.052 0.000 0.990 133 T CA 0.056 62.139 62.100 -0.029 0.000 0.960 133 T CB 0.045 68.858 68.868 -0.093 0.000 0.939 133 T HN 1.034 nan 8.240 nan 0.000 0.439 134 F N 0.340 120.233 119.950 -0.095 0.000 2.711 134 F HA 0.734 5.261 4.527 0.000 0.000 0.313 134 F C -1.798 173.906 175.800 -0.159 0.000 1.141 134 F CA -1.832 56.107 58.000 -0.101 0.000 0.941 134 F CB 0.753 39.789 39.000 0.060 0.000 1.349 134 F HN 0.294 nan 8.300 nan 0.000 0.464 135 Y N 1.003 121.432 120.300 0.215 0.000 2.335 135 Y HA 0.508 5.059 4.550 0.001 0.000 0.323 135 Y C -0.080 175.914 175.900 0.156 0.000 1.224 135 Y CA -0.592 57.559 58.100 0.084 0.000 1.241 135 Y CB 1.354 39.875 38.460 0.101 0.000 1.235 135 Y HN 0.659 nan 8.280 nan 0.000 0.492 136 Q N 1.880 121.802 119.800 0.204 0.000 2.325 136 Q HA 0.354 4.694 4.340 0.000 0.000 0.270 136 Q C -1.956 173.957 176.000 -0.146 0.000 1.020 136 Q CA -0.656 55.173 55.803 0.043 0.000 0.785 136 Q CB 0.938 29.732 28.738 0.095 0.000 1.259 136 Q HN 0.692 nan 8.270 nan 0.000 0.452 137 Y N 2.119 122.216 120.300 -0.338 0.000 2.361 137 Y HA 0.438 4.988 4.550 0.000 0.000 0.332 137 Y C -0.962 174.632 175.900 -0.511 0.000 1.101 137 Y CA -0.073 57.716 58.100 -0.519 0.000 1.137 137 Y CB 1.118 38.935 38.460 -1.072 0.000 1.207 137 Y HN 0.555 nan 8.280 nan 0.000 0.463 138 W N 1.024 122.266 121.300 -0.096 0.000 2.839 138 W HA 0.615 5.275 4.660 -0.000 0.000 0.334 138 W C -0.814 175.939 176.519 0.391 0.000 1.064 138 W CA -0.652 56.788 57.345 0.157 0.000 1.236 138 W CB 2.053 31.554 29.460 0.069 0.000 1.405 138 W HN 0.190 nan 8.180 nan 0.000 0.478 139 S N 1.954 118.122 115.700 0.781 0.000 2.640 139 S HA 0.604 5.074 4.470 0.000 0.000 0.320 139 S C -1.021 174.027 174.600 0.746 0.000 1.097 139 S CA -0.602 58.069 58.200 0.785 0.000 1.092 139 S CB 0.874 64.474 63.200 0.667 0.000 0.988 139 S HN 0.205 nan 8.310 nan 0.000 0.470 140 V N 4.915 125.249 119.914 0.700 0.000 2.357 140 V HA 0.432 4.552 4.120 0.000 0.000 0.284 140 V C 0.494 176.813 176.094 0.375 0.000 1.018 140 V CA -0.865 61.748 62.300 0.522 0.000 0.841 140 V CB 1.180 33.215 31.823 0.352 0.000 0.991 140 V HN 0.735 nan 8.190 nan 0.000 0.437 141 R N 3.554 124.147 120.500 0.154 0.000 2.489 141 R HA 0.190 4.530 4.340 0.000 0.000 0.287 141 R C 1.258 177.553 176.300 -0.008 0.000 1.053 141 R CA -0.022 55.832 56.100 -0.411 0.000 1.036 141 R CB 0.499 30.587 30.300 -0.353 0.000 0.966 141 R HN 0.641 nan 8.270 nan 0.000 0.432 142 R N 1.926 122.356 120.500 -0.117 0.000 2.075 142 R HA -0.007 4.333 4.340 0.000 0.000 0.226 142 R C -0.023 176.190 176.300 -0.146 0.000 1.114 142 R CA 0.838 56.915 56.100 -0.039 0.000 0.972 142 R CB 0.049 30.326 30.300 -0.038 0.000 0.869 142 R HN 0.546 nan 8.270 nan 0.000 0.437 143 N N 1.810 120.439 118.700 -0.118 0.000 2.558 143 N HA 0.074 4.814 4.740 0.000 0.000 0.233 143 N C -0.934 174.580 175.510 0.005 0.000 1.038 143 N CA -0.063 52.917 53.050 -0.117 0.000 0.934 143 N CB 0.664 39.118 38.487 -0.055 0.000 1.175 143 N HN 0.098 nan 8.380 nan 0.000 0.512 144 H N 1.750 120.788 119.070 -0.053 0.000 2.897 144 H HA 0.176 4.732 4.556 0.000 0.000 0.347 144 H C 1.017 176.375 175.328 0.050 0.000 1.068 144 H CA 0.331 56.364 56.048 -0.025 0.000 1.426 144 H CB 0.728 30.427 29.762 -0.105 0.000 1.410 144 H HN 0.526 nan 8.280 nan 0.000 0.597 145 R N -0.260 120.393 120.500 0.256 0.000 2.710 145 R HA 0.532 4.873 4.340 0.000 0.000 0.270 145 R C -0.684 175.809 176.300 0.322 0.000 1.021 145 R CA -0.843 55.398 56.100 0.235 0.000 0.889 145 R CB 0.747 31.164 30.300 0.194 0.000 1.243 145 R HN 0.326 nan 8.270 nan 0.000 0.464 146 S N -0.114 115.761 115.700 0.292 0.000 2.559 146 S HA 0.162 4.632 4.470 0.000 0.000 0.226 146 S C -0.342 174.453 174.600 0.324 0.000 1.000 146 S CA 0.192 58.619 58.200 0.379 0.000 0.948 146 S CB 0.489 63.874 63.200 0.308 0.000 0.870 146 S HN 0.684 nan 8.310 nan 0.000 0.497 147 S N -0.066 115.627 115.700 -0.012 0.000 2.537 147 S HA 0.892 5.363 4.470 0.000 0.000 0.270 147 S C -0.343 173.849 174.600 -0.681 0.000 1.142 147 S CA -0.226 57.669 58.200 -0.508 0.000 0.870 147 S CB 1.841 64.921 63.200 -0.200 0.000 1.112 147 S HN 0.506 nan 8.310 nan 0.000 0.466 148 G N 0.599 108.789 108.800 -1.018 0.000 2.351 148 G HA2 0.462 4.422 3.960 0.000 0.000 0.279 148 G HA3 0.462 4.422 3.960 0.000 0.000 0.279 148 G C -1.380 173.294 174.900 -0.377 0.000 1.297 148 G CA -0.055 44.744 45.100 -0.502 0.000 0.886 148 G HN 1.425 nan 8.290 nan 0.000 0.493 149 S N -1.348 114.327 115.700 -0.041 0.000 2.532 149 S HA 0.681 5.151 4.470 0.000 0.000 0.299 149 S C -0.917 173.803 174.600 0.201 0.000 1.105 149 S CA -0.479 57.781 58.200 0.099 0.000 1.018 149 S CB 1.646 64.878 63.200 0.055 0.000 1.021 149 S HN 1.156 nan 8.310 nan 0.000 0.483 150 V N 5.426 125.486 119.914 0.244 0.000 2.357 150 V HA 0.426 4.546 4.120 0.000 0.000 0.284 150 V C -0.082 176.047 176.094 0.058 0.000 1.018 150 V CA -0.962 61.449 62.300 0.184 0.000 0.841 150 V CB 1.440 33.378 31.823 0.190 0.000 0.991 150 V HN 0.862 nan 8.190 nan 0.000 0.437 151 N N 3.561 122.265 118.700 0.007 0.000 2.602 151 N HA 0.049 4.790 4.740 0.000 0.000 0.238 151 N C 1.485 176.880 175.510 -0.192 0.000 1.084 151 N CA 0.401 53.401 53.050 -0.084 0.000 0.952 151 N CB 1.400 39.833 38.487 -0.091 0.000 1.244 151 N HN 0.807 nan 8.380 nan 0.000 0.512 152 T N 0.461 114.840 114.554 -0.291 0.000 2.822 152 T HA -0.183 4.167 4.350 0.000 0.000 0.270 152 T C 1.750 175.876 174.700 -0.957 0.000 1.064 152 T CA 1.225 62.906 62.100 -0.700 0.000 1.131 152 T CB -0.214 68.225 68.868 -0.715 0.000 0.858 152 T HN 0.343 nan 8.240 nan 0.000 0.483 153 A N 2.721 125.251 122.820 -0.484 0.000 1.940 153 A HA -0.154 4.167 4.320 0.000 0.000 0.219 153 A C 2.406 179.758 177.584 -0.386 0.000 1.176 153 A CA 1.713 53.553 52.037 -0.328 0.000 0.631 153 A CB -0.811 18.085 19.000 -0.172 0.000 0.814 153 A HN 0.549 nan 8.150 nan 0.000 0.446 154 N N -0.424 118.022 118.700 -0.423 0.000 2.166 154 N HA -0.153 4.587 4.740 0.000 0.000 0.186 154 N C 1.471 176.569 175.510 -0.685 0.000 1.019 154 N CA 1.852 54.612 53.050 -0.482 0.000 0.856 154 N CB -0.594 37.597 38.487 -0.493 0.000 0.993 154 N HN 0.771 nan 8.380 nan 0.000 0.426 155 H N -0.718 117.885 119.070 -0.778 0.000 2.372 155 H HA 0.089 4.646 4.556 0.001 0.000 0.301 155 H C 1.454 175.988 175.328 -1.324 0.000 1.065 155 H CA 0.967 56.333 56.048 -1.136 0.000 1.364 155 H CB -0.149 28.807 29.762 -1.344 0.000 1.406 155 H HN 0.116 nan 8.280 nan 0.000 0.521 156 F N 0.779 120.218 119.950 -0.851 0.000 2.186 156 F HA -0.100 4.428 4.527 0.001 0.000 0.299 156 F C 1.899 177.490 175.800 -0.348 0.000 1.090 156 F CA 0.973 58.606 58.000 -0.611 0.000 1.307 156 F CB -1.022 37.733 39.000 -0.410 0.000 1.019 156 F HN 0.215 nan 8.300 nan 0.000 0.489 157 N N 0.034 118.642 118.700 -0.152 0.000 2.142 157 N HA -0.102 4.638 4.740 0.000 0.000 0.186 157 N C 2.033 177.487 175.510 -0.093 0.000 1.023 157 N CA 0.923 53.909 53.050 -0.106 0.000 0.852 157 N CB -0.258 38.153 38.487 -0.126 0.000 0.998 157 N HN 0.217 nan 8.380 nan 0.000 0.424 158 A N 0.853 123.568 122.820 -0.175 0.000 1.902 158 A HA -0.130 4.190 4.320 0.000 0.000 0.217 158 A C 1.474 179.128 177.584 0.116 0.000 1.181 158 A CA 0.974 52.968 52.037 -0.073 0.000 0.623 158 A CB -0.720 18.195 19.000 -0.141 0.000 0.818 158 A HN 0.395 nan 8.150 nan 0.000 0.443 159 W N -0.291 121.007 121.300 -0.004 0.000 2.402 159 W HA 0.033 4.694 4.660 0.002 0.000 0.286 159 W C 2.715 179.186 176.519 -0.081 0.000 1.221 159 W CA 0.491 57.818 57.345 -0.032 0.000 1.257 159 W CB -1.214 28.156 29.460 -0.150 0.000 1.120 159 W HN 0.445 nan 8.180 nan 0.000 0.551 160 A N 0.236 123.132 122.820 0.128 0.000 1.930 160 A HA -0.218 4.103 4.320 0.000 0.000 0.217 160 A C 1.943 179.551 177.584 0.041 0.000 1.175 160 A CA 1.568 53.631 52.037 0.043 0.000 0.627 160 A CB -0.804 18.201 19.000 0.007 0.000 0.815 160 A HN 0.380 nan 8.150 nan 0.000 0.443 161 Q N -0.795 119.033 119.800 0.046 0.000 2.291 161 Q HA -0.102 4.238 4.340 0.000 0.000 0.205 161 Q C 1.159 177.191 176.000 0.052 0.000 0.970 161 Q CA 0.965 56.789 55.803 0.035 0.000 0.876 161 Q CB 0.021 28.773 28.738 0.022 0.000 0.935 161 Q HN 0.556 nan 8.270 nan 0.000 0.455 162 Q N -1.207 118.648 119.800 0.091 0.000 2.246 162 Q HA 0.146 4.486 4.340 0.000 0.000 0.202 162 Q C 0.906 176.956 176.000 0.084 0.000 0.883 162 Q CA 0.700 56.561 55.803 0.097 0.000 0.952 162 Q CB 1.332 30.164 28.738 0.156 0.000 1.078 162 Q HN 0.507 nan 8.270 nan 0.000 0.493 163 G N 0.611 109.448 108.800 0.060 0.000 2.232 163 G HA2 -0.250 3.710 3.960 0.000 0.000 0.226 163 G HA3 -0.250 3.710 3.960 0.000 0.000 0.226 163 G C -0.111 174.805 174.900 0.026 0.000 0.996 163 G CA 0.044 45.169 45.100 0.042 0.000 0.626 163 G HN 0.328 nan 8.290 nan 0.000 0.509 164 L N 2.862 124.081 121.223 -0.006 0.000 2.397 164 L HA 0.707 5.047 4.340 0.000 0.000 0.271 164 L C 0.676 177.490 176.870 -0.094 0.000 1.148 164 L CA 1.017 55.771 54.840 -0.143 0.000 0.825 164 L CB 1.205 42.917 42.059 -0.578 0.000 1.117 164 L HN 0.537 nan 8.230 nan 0.000 0.456 165 T N 3.314 117.814 114.554 -0.091 0.000 3.209 165 T HA 0.424 4.774 4.350 0.000 0.000 0.366 165 T C -0.045 174.596 174.700 -0.099 0.000 1.293 165 T CA -0.652 61.404 62.100 -0.074 0.000 1.417 165 T CB -0.398 68.447 68.868 -0.037 0.000 1.013 165 T HN 0.488 nan 8.240 nan 0.000 0.572 166 L N 2.019 123.148 121.223 -0.158 0.000 2.529 166 L HA 0.415 4.755 4.340 0.000 0.000 0.287 166 L C 1.461 178.246 176.870 -0.142 0.000 1.241 166 L CA 0.336 55.060 54.840 -0.193 0.000 0.857 166 L CB 0.208 42.050 42.059 -0.361 0.000 1.113 166 L HN 0.810 nan 8.230 nan 0.000 0.504 167 G N 0.977 109.708 108.800 -0.115 0.000 2.727 167 G HA2 0.154 4.114 3.960 0.000 0.000 0.212 167 G HA3 0.154 4.114 3.960 0.000 0.000 0.212 167 G C -0.252 174.594 174.900 -0.090 0.000 2.076 167 G CA -0.072 44.977 45.100 -0.084 0.000 0.744 167 G HN 0.488 nan 8.290 nan 0.000 0.775 168 T N 3.192 117.702 114.554 -0.073 0.000 2.743 168 T HA 0.474 4.824 4.350 0.000 0.000 0.293 168 T C 0.054 174.708 174.700 -0.076 0.000 0.945 168 T CA -0.282 61.776 62.100 -0.069 0.000 1.030 168 T CB 1.110 69.944 68.868 -0.056 0.000 0.912 168 T HN 0.022 nan 8.240 nan 0.000 0.483 169 M N 3.472 123.025 119.600 -0.079 0.000 2.188 169 M HA 0.295 4.776 4.480 0.000 0.000 0.354 169 M C 0.464 176.733 176.300 -0.051 0.000 1.342 169 M CA -0.382 54.879 55.300 -0.065 0.000 1.117 169 M CB 0.423 32.988 32.600 -0.060 0.000 1.670 169 M HN 0.660 nan 8.290 nan 0.000 0.466 170 D N 1.869 122.227 120.400 -0.070 0.000 2.350 170 D HA 0.281 4.921 4.640 0.000 0.000 0.272 170 D C -0.603 175.650 176.300 -0.079 0.000 1.204 170 D CA -0.041 53.896 54.000 -0.105 0.000 1.124 170 D CB 0.427 41.119 40.800 -0.180 0.000 1.189 170 D HN 0.478 nan 8.370 nan 0.000 0.556 171 Y N -0.044 120.177 120.300 -0.132 0.000 2.426 171 Y HA 0.346 4.896 4.550 0.000 0.000 0.344 171 Y C -0.370 175.551 175.900 0.034 0.000 1.256 171 Y CA -0.609 57.409 58.100 -0.136 0.000 1.451 171 Y CB 0.235 38.548 38.460 -0.245 0.000 1.342 171 Y HN 0.181 nan 8.280 nan 0.000 0.600 172 Q N 4.376 124.416 119.800 0.400 0.000 2.309 172 Q HA 0.557 4.897 4.340 0.000 0.000 0.254 172 Q C -1.655 174.668 176.000 0.537 0.000 0.938 172 Q CA -0.582 55.449 55.803 0.380 0.000 0.789 172 Q CB 1.296 30.266 28.738 0.387 0.000 1.313 172 Q HN 0.902 nan 8.270 nan 0.000 0.438 173 I N -0.633 120.210 120.570 0.455 0.000 3.145 173 I HA 0.713 4.883 4.170 0.000 0.000 0.313 173 I C -1.048 175.256 176.117 0.312 0.000 1.122 173 I CA -1.311 60.229 61.300 0.400 0.000 0.987 173 I CB 2.174 40.367 38.000 0.322 0.000 1.236 173 I HN 0.194 nan 8.210 nan 0.000 0.453 174 V N 2.892 122.961 119.914 0.259 0.000 2.364 174 V HA 0.744 4.864 4.120 0.000 0.000 0.272 174 V C 0.408 176.616 176.094 0.190 0.000 1.036 174 V CA -0.111 62.315 62.300 0.209 0.000 0.880 174 V CB 0.796 32.758 31.823 0.231 0.000 0.991 174 V HN 0.896 nan 8.190 nan 0.000 0.460 175 A N 4.967 127.880 122.820 0.156 0.000 2.374 175 A HA 0.885 5.206 4.320 0.000 0.000 0.317 175 A C -0.948 176.734 177.584 0.163 0.000 1.094 175 A CA -0.595 51.511 52.037 0.114 0.000 0.765 175 A CB 1.963 20.981 19.000 0.030 0.000 1.268 175 A HN 0.563 nan 8.150 nan 0.000 0.438 176 V N 1.741 121.789 119.914 0.223 0.000 2.370 176 V HA 0.455 4.576 4.120 0.000 0.000 0.283 176 V C 0.013 176.066 176.094 -0.069 0.000 1.023 176 V CA -0.308 62.098 62.300 0.177 0.000 0.857 176 V CB 1.248 33.299 31.823 0.380 0.000 0.985 176 V HN 0.979 nan 8.190 nan 0.000 0.443 177 E N 3.184 123.248 120.200 -0.226 0.000 2.212 177 E HA 0.730 5.081 4.350 0.000 0.000 0.268 177 E C -0.283 175.773 176.600 -0.907 0.000 0.902 177 E CA -0.553 55.501 56.400 -0.576 0.000 0.779 177 E CB 2.083 31.651 29.700 -0.220 0.000 1.172 177 E HN 0.789 nan 8.360 nan 0.000 0.409 178 G N 2.294 110.152 108.800 -1.569 0.000 2.524 178 G HA2 0.421 4.381 3.960 0.000 0.000 0.310 178 G HA3 0.421 4.381 3.960 0.000 0.000 0.310 178 G C -2.063 172.559 174.900 -0.464 0.000 1.279 178 G CA -0.483 43.980 45.100 -1.061 0.000 0.974 178 G HN 0.456 nan 8.290 nan 0.000 0.484 179 Y N 1.891 122.053 120.300 -0.229 0.000 2.445 179 Y HA 0.423 4.974 4.550 0.000 0.000 0.332 179 Y C -0.216 175.797 175.900 0.189 0.000 1.037 179 Y CA -1.844 56.240 58.100 -0.027 0.000 1.296 179 Y CB 0.228 38.689 38.460 0.002 0.000 1.099 179 Y HN 0.608 nan 8.280 nan 0.000 0.496 180 F N 2.319 122.089 119.950 -0.300 0.000 2.866 180 F HA -0.282 4.245 4.527 0.000 0.000 0.254 180 F C 0.472 176.266 175.800 -0.011 0.000 1.009 180 F CA 1.272 59.121 58.000 -0.251 0.000 0.907 180 F CB -1.610 37.129 39.000 -0.434 0.000 0.859 180 F HN 0.428 nan 8.300 nan 0.000 0.842 181 S N -2.607 113.239 115.700 0.243 0.000 2.973 181 S HA 0.930 5.401 4.470 0.000 0.000 0.317 181 S C -0.253 174.548 174.600 0.335 0.000 1.196 181 S CA -0.328 58.051 58.200 0.299 0.000 0.894 181 S CB 2.591 66.017 63.200 0.376 0.000 1.292 181 S HN 0.153 nan 8.310 nan 0.000 0.614 182 S N -1.444 114.285 115.700 0.049 0.000 2.661 182 S HA 1.016 5.486 4.470 0.000 0.000 0.285 182 S C -0.152 173.748 174.600 -1.166 0.000 1.138 182 S CA -0.185 57.716 58.200 -0.498 0.000 0.855 182 S CB 1.403 64.446 63.200 -0.261 0.000 1.136 182 S HN 1.792 nan 8.310 nan 0.000 0.484 183 G N 0.641 108.466 108.800 -1.624 0.000 2.359 183 G HA2 0.466 4.426 3.960 0.000 0.000 0.293 183 G HA3 0.466 4.426 3.960 0.000 0.000 0.293 183 G C -1.448 172.645 174.900 -1.345 0.000 1.300 183 G CA -0.044 44.132 45.100 -1.540 0.000 0.888 183 G HN 1.410 nan 8.290 nan 0.000 0.541 184 S N -1.420 113.857 115.700 -0.705 0.000 2.556 184 S HA 1.025 5.495 4.470 0.000 0.000 0.271 184 S C -0.491 174.191 174.600 0.137 0.000 1.135 184 S CA 0.268 58.378 58.200 -0.150 0.000 0.858 184 S CB 1.836 64.962 63.200 -0.123 0.000 1.114 184 S HN 2.611 nan 8.310 nan 0.000 0.468 185 A N 0.703 123.691 122.820 0.280 0.000 2.566 185 A HA 0.857 5.177 4.320 0.000 0.000 0.297 185 A C -0.799 176.821 177.584 0.060 0.000 1.059 185 A CA -0.571 51.631 52.037 0.275 0.000 0.691 185 A CB 1.631 20.944 19.000 0.523 0.000 1.282 185 A HN 1.336 nan 8.150 nan 0.000 0.401 186 S N 1.972 117.651 115.700 -0.034 0.000 2.775 186 S HA 0.619 5.090 4.470 0.000 0.000 0.277 186 S C -1.125 173.345 174.600 -0.216 0.000 1.156 186 S CA -0.471 57.627 58.200 -0.171 0.000 1.081 186 S CB -0.040 63.103 63.200 -0.095 0.000 1.054 186 S HN 0.549 nan 8.310 nan 0.000 0.482 187 I N 3.592 123.863 120.570 -0.498 0.000 2.569 187 I HA 0.458 4.628 4.170 0.000 0.000 0.296 187 I C 0.001 175.941 176.117 -0.296 0.000 1.028 187 I CA -0.527 60.547 61.300 -0.376 0.000 1.082 187 I CB 1.937 39.656 38.000 -0.468 0.000 1.264 187 I HN 0.430 nan 8.210 nan 0.000 0.429 188 T N 4.979 119.494 114.554 -0.064 0.000 2.786 188 T HA 0.560 4.910 4.350 0.000 0.000 0.283 188 T C -0.065 174.674 174.700 0.065 0.000 0.992 188 T CA -0.428 61.658 62.100 -0.024 0.000 0.954 188 T CB 1.934 70.786 68.868 -0.027 0.000 0.934 188 T HN 0.229 nan 8.240 nan 0.000 0.440 189 V N 3.443 123.363 119.914 0.010 0.000 2.612 189 V HA 0.871 4.991 4.120 0.000 0.000 0.301 189 V C 0.281 176.351 176.094 -0.041 0.000 1.046 189 V CA -0.517 61.819 62.300 0.060 0.000 0.946 189 V CB 1.598 33.425 31.823 0.007 0.000 1.003 189 V HN 1.120 nan 8.190 nan 0.000 0.459 190 S N 0.000 115.854 115.700 0.256 0.000 2.498 190 S HA 0.000 4.470 4.470 0.000 0.000 0.327 190 S CA 0.000 58.439 58.200 0.399 0.000 1.107 190 S CB 0.000 63.353 63.200 0.256 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517