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 1zt7_1_C DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFHT AVSRPGLGKP RFISVGYVDD TQFVRFDSDA ENPRYEPRVR DATA SEQUENCE WMEQVEPEYW ERNTQIAKGN EQIFRVNLRT ALRYYNQSAG GSHTFQRMYG DATA SEQUENCE cEVGSDWRLL RGYEQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GDAERDRAYL EGTcVEWLRR YLQLGNATLP RTDSPKAHVT RHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.661 174.900 -0.398 0.000 0.946 1 G CA 0.000 44.969 45.100 -0.218 0.000 0.502 2 P HA 0.530 nan 4.420 nan 0.000 0.290 2 P C -0.990 175.960 177.300 -0.583 0.000 1.276 2 P CA -0.182 62.685 63.100 -0.389 0.000 0.808 2 P CB 1.589 33.157 31.700 -0.219 0.000 0.966 3 H N -0.196 118.859 119.070 -0.026 0.000 3.048 3 H HA 0.668 5.224 4.556 -0.000 0.000 0.296 3 H C -0.177 175.197 175.328 0.077 0.000 1.508 3 H CA -0.600 55.476 56.048 0.047 0.000 1.250 3 H CB 1.931 31.732 29.762 0.065 0.000 1.896 3 H HN 0.586 nan 8.280 nan 0.000 0.604 4 S N 0.341 116.208 115.700 0.279 0.000 2.587 4 S HA 0.466 4.936 4.470 -0.000 0.000 0.269 4 S C -1.806 172.915 174.600 0.201 0.000 1.154 4 S CA -0.909 57.420 58.200 0.216 0.000 0.824 4 S CB 2.144 65.461 63.200 0.196 0.000 1.118 4 S HN 0.415 nan 8.310 nan 0.000 0.462 5 L N 1.068 122.388 121.223 0.162 0.000 2.376 5 L HA 0.765 5.105 4.340 -0.000 0.000 0.275 5 L C -0.925 175.925 176.870 -0.033 0.000 0.987 5 L CA -0.244 54.651 54.840 0.090 0.000 0.828 5 L CB 1.259 43.412 42.059 0.156 0.000 1.249 5 L HN 0.862 nan 8.230 nan 0.000 0.409 6 R N 4.611 125.032 120.500 -0.132 0.000 2.564 6 R HA 0.523 4.863 4.340 -0.000 0.000 0.284 6 R C -1.809 174.267 176.300 -0.374 0.000 1.031 6 R CA -0.753 55.188 56.100 -0.267 0.000 0.904 6 R CB 2.119 32.366 30.300 -0.088 0.000 1.199 6 R HN 0.494 nan 8.270 nan 0.000 0.443 7 Y N 1.496 121.558 120.300 -0.397 0.000 2.446 7 Y HA 0.511 5.061 4.550 -0.000 0.000 0.345 7 Y C -0.435 175.247 175.900 -0.362 0.000 0.984 7 Y CA -0.930 57.076 58.100 -0.156 0.000 1.058 7 Y CB 1.634 39.997 38.460 -0.162 0.000 1.220 7 Y HN 0.396 nan 8.280 nan 0.000 0.455 8 F N 1.925 122.090 119.950 0.358 0.000 2.496 8 F HA 0.407 4.933 4.527 -0.000 0.000 0.341 8 F C -0.056 175.913 175.800 0.282 0.000 1.134 8 F CA -0.759 57.390 58.000 0.247 0.000 0.968 8 F CB 1.039 40.131 39.000 0.154 0.000 1.205 8 F HN 0.472 nan 8.300 nan 0.000 0.436 9 H N 1.713 120.849 119.070 0.111 0.000 2.467 9 H HA 0.561 5.117 4.556 -0.000 0.000 0.331 9 H C -0.698 174.465 175.328 -0.275 0.000 1.120 9 H CA -0.768 55.170 56.048 -0.182 0.000 1.270 9 H CB 1.894 31.592 29.762 -0.107 0.000 1.466 9 H HN 0.471 nan 8.280 nan 0.000 0.504 10 T N 2.021 116.346 114.554 -0.381 0.000 3.050 10 T HA 0.444 4.794 4.350 -0.000 0.000 0.310 10 T C -0.653 173.900 174.700 -0.245 0.000 0.978 10 T CA -0.768 61.201 62.100 -0.218 0.000 1.013 10 T CB 1.097 69.890 68.868 -0.125 0.000 1.000 10 T HN 0.685 nan 8.240 nan 0.000 0.447 11 A N 2.721 125.500 122.820 -0.068 0.000 2.318 11 A HA 0.870 5.189 4.320 -0.000 0.000 0.317 11 A C -0.023 177.659 177.584 0.163 0.000 1.159 11 A CA -0.881 51.238 52.037 0.136 0.000 0.799 11 A CB 0.934 20.127 19.000 0.322 0.000 1.194 11 A HN 1.147 nan 8.150 nan 0.000 0.479 12 V N 1.731 121.721 119.914 0.127 0.000 2.487 12 V HA 0.810 4.930 4.120 -0.000 0.000 0.298 12 V C -0.005 176.156 176.094 0.111 0.000 1.028 12 V CA -0.099 62.256 62.300 0.093 0.000 0.860 12 V CB 1.160 33.001 31.823 0.030 0.000 0.991 12 V HN 1.200 nan 8.190 nan 0.000 0.427 13 S N 5.230 121.002 115.700 0.121 0.000 2.565 13 S HA 0.710 5.180 4.470 -0.000 0.000 0.274 13 S C 0.035 174.672 174.600 0.063 0.000 1.309 13 S CA -0.805 57.468 58.200 0.122 0.000 1.043 13 S CB 0.892 64.198 63.200 0.177 0.000 0.939 13 S HN 1.188 nan 8.310 nan 0.000 0.504 14 R N 0.319 120.854 120.500 0.057 0.000 2.718 14 R HA 0.422 4.762 4.340 -0.000 0.000 0.266 14 R C -3.442 172.876 176.300 0.031 0.000 1.776 14 R CA -1.637 54.480 56.100 0.029 0.000 1.567 14 R CB 0.185 30.498 30.300 0.022 0.000 1.336 14 R HN 0.339 nan 8.270 nan 0.000 0.619 15 P HA 0.148 nan 4.420 nan 0.000 0.271 15 P C 0.914 178.227 177.300 0.021 0.000 1.218 15 P CA 1.003 64.123 63.100 0.033 0.000 0.780 15 P CB 1.314 33.037 31.700 0.038 0.000 0.901 16 G N 1.789 110.602 108.800 0.022 0.000 2.640 16 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.226 16 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.226 16 G C 0.369 175.277 174.900 0.014 0.000 1.222 16 G CA 0.091 45.201 45.100 0.015 0.000 0.729 16 G HN 0.474 nan 8.290 nan 0.000 0.516 17 L N 2.796 124.027 121.223 0.014 0.000 2.805 17 L HA 0.581 4.921 4.340 -0.000 0.000 0.237 17 L C 1.619 178.499 176.870 0.017 0.000 1.252 17 L CA 1.400 56.247 54.840 0.011 0.000 1.064 17 L CB -0.074 41.989 42.059 0.006 0.000 1.361 17 L HN 1.610 nan 8.230 nan 0.000 0.474 18 G N -0.458 108.356 108.800 0.023 0.000 2.568 18 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.222 18 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.222 18 G C -0.149 174.774 174.900 0.039 0.000 1.321 18 G CA -0.687 44.430 45.100 0.028 0.000 0.893 18 G HN 0.222 nan 8.290 nan 0.000 0.569 19 K N 1.741 122.168 120.400 0.044 0.000 2.154 19 K HA 0.504 4.824 4.320 -0.000 0.000 0.264 19 K C -2.130 174.515 176.600 0.076 0.000 1.008 19 K CA -1.121 55.203 56.287 0.061 0.000 0.937 19 K CB 0.544 33.080 32.500 0.061 0.000 1.002 19 K HN 0.317 nan 8.250 nan 0.000 0.469 20 P HA -0.090 nan 4.420 nan 0.000 0.266 20 P C -0.819 176.564 177.300 0.139 0.000 1.193 20 P CA 0.224 63.401 63.100 0.129 0.000 0.770 20 P CB 0.476 32.283 31.700 0.178 0.000 0.836 21 R N 3.260 123.834 120.500 0.123 0.000 2.202 21 R HA 0.332 4.672 4.340 -0.000 0.000 0.334 21 R C -1.000 175.404 176.300 0.174 0.000 1.036 21 R CA -0.549 55.619 56.100 0.113 0.000 0.878 21 R CB -0.183 30.143 30.300 0.044 0.000 1.067 21 R HN 0.401 nan 8.270 nan 0.000 0.457 22 F N 5.436 125.412 119.950 0.043 0.000 2.422 22 F HA 0.531 5.057 4.527 -0.000 0.000 0.333 22 F C -0.466 175.352 175.800 0.031 0.000 1.095 22 F CA -0.770 57.261 58.000 0.052 0.000 1.038 22 F CB 0.969 40.049 39.000 0.133 0.000 1.156 22 F HN 0.367 nan 8.300 nan 0.000 0.483 23 I N 4.998 125.140 120.570 -0.713 0.000 2.560 23 I HA 0.162 4.332 4.170 -0.000 0.000 0.283 23 I C -0.886 174.847 176.117 -0.640 0.000 1.115 23 I CA -0.485 60.540 61.300 -0.457 0.000 1.066 23 I CB 1.740 39.588 38.000 -0.254 0.000 1.221 23 I HN 0.540 nan 8.210 nan 0.000 0.450 24 S N 5.534 120.984 115.700 -0.416 0.000 2.617 24 S HA 0.831 5.301 4.470 -0.000 0.000 0.283 24 S C -0.847 173.730 174.600 -0.039 0.000 1.189 24 S CA -0.310 57.752 58.200 -0.230 0.000 1.036 24 S CB 1.702 64.802 63.200 -0.166 0.000 1.014 24 S HN 0.361 nan 8.310 nan 0.000 0.522 25 V N 3.006 123.008 119.914 0.147 0.000 2.697 25 V HA 0.584 4.704 4.120 -0.000 0.000 0.300 25 V C 0.617 176.939 176.094 0.381 0.000 1.115 25 V CA -0.407 61.966 62.300 0.123 0.000 0.912 25 V CB 1.649 33.521 31.823 0.082 0.000 1.024 25 V HN 1.113 nan 8.190 nan 0.000 0.431 26 G N 2.690 111.599 108.800 0.181 0.000 2.504 26 G HA2 0.619 4.579 3.960 -0.000 0.000 0.288 26 G HA3 0.619 4.579 3.960 -0.000 0.000 0.288 26 G C -1.643 173.443 174.900 0.310 0.000 1.182 26 G CA -0.257 45.041 45.100 0.331 0.000 0.894 26 G HN 0.571 nan 8.290 nan 0.000 0.521 27 Y N -0.638 119.987 120.300 0.540 0.000 2.287 27 Y HA 0.252 4.802 4.550 -0.000 0.000 0.321 27 Y C -0.367 175.714 175.900 0.303 0.000 1.173 27 Y CA -0.684 57.685 58.100 0.448 0.000 1.124 27 Y CB 2.278 40.973 38.460 0.392 0.000 1.201 27 Y HN 0.400 nan 8.280 nan 0.000 0.421 28 V N 5.093 125.208 119.914 0.336 0.000 2.353 28 V HA 0.281 4.401 4.120 -0.000 0.000 0.264 28 V C 0.040 176.317 176.094 0.304 0.000 1.049 28 V CA -0.263 62.140 62.300 0.172 0.000 0.896 28 V CB 0.341 32.183 31.823 0.031 0.000 1.025 28 V HN 0.976 nan 8.190 nan 0.000 0.475 29 D N 3.291 123.881 120.400 0.317 0.000 4.089 29 D HA -0.222 4.418 4.640 -0.000 0.000 0.141 29 D C 0.804 177.341 176.300 0.395 0.000 0.858 29 D CA 1.639 55.853 54.000 0.356 0.000 1.094 29 D CB -0.552 40.501 40.800 0.421 0.000 0.550 29 D HN 0.644 nan 8.370 nan 0.000 0.562 30 D N 0.062 120.733 120.400 0.452 0.000 2.389 30 D HA 0.063 4.703 4.640 -0.000 0.000 0.206 30 D C 0.123 176.750 176.300 0.545 0.000 1.055 30 D CA 0.490 54.771 54.000 0.467 0.000 0.856 30 D CB 0.215 41.333 40.800 0.530 0.000 0.957 30 D HN 0.114 nan 8.370 nan 0.000 0.509 31 T N 1.635 116.443 114.554 0.423 0.000 2.870 31 T HA 0.050 4.399 4.350 -0.000 0.000 0.300 31 T C 0.234 175.094 174.700 0.268 0.000 0.989 31 T CA 0.078 62.363 62.100 0.307 0.000 1.139 31 T CB 1.656 70.690 68.868 0.276 0.000 0.920 31 T HN -0.034 nan 8.240 nan 0.000 0.537 32 Q N 2.263 122.024 119.800 -0.066 0.000 2.256 32 Q HA 0.342 4.682 4.340 -0.000 0.000 0.254 32 Q C -0.035 175.897 176.000 -0.114 0.000 0.916 32 Q CA -0.495 55.018 55.803 -0.484 0.000 0.932 32 Q CB 0.437 28.678 28.738 -0.829 0.000 1.207 32 Q HN 0.818 nan 8.270 nan 0.000 0.426 33 F N 3.059 122.831 119.950 -0.297 0.000 2.740 33 F HA 0.304 4.831 4.527 -0.000 0.000 0.304 33 F C -0.272 175.358 175.800 -0.283 0.000 1.098 33 F CA -0.148 57.632 58.000 -0.367 0.000 1.258 33 F CB 0.157 38.897 39.000 -0.435 0.000 1.061 33 F HN 0.212 nan 8.300 nan 0.000 0.598 34 V N -0.267 119.150 119.914 -0.830 0.000 3.181 34 V HA 0.809 4.929 4.120 -0.000 0.000 0.307 34 V C -0.996 174.796 176.094 -0.503 0.000 1.310 34 V CA -0.978 60.940 62.300 -0.637 0.000 1.067 34 V CB 1.850 33.252 31.823 -0.702 0.000 1.081 34 V HN 0.663 nan 8.190 nan 0.000 0.453 35 R N 0.474 120.630 120.500 -0.574 0.000 2.709 35 R HA 0.680 5.020 4.340 -0.000 0.000 0.270 35 R C -2.777 173.232 176.300 -0.485 0.000 1.038 35 R CA -0.547 55.286 56.100 -0.444 0.000 0.872 35 R CB 1.985 32.109 30.300 -0.294 0.000 1.259 35 R HN 1.114 nan 8.270 nan 0.000 0.473 36 F N 2.315 122.025 119.950 -0.400 0.000 2.588 36 F HA 0.419 4.946 4.527 -0.000 0.000 0.318 36 F C -1.800 173.935 175.800 -0.108 0.000 1.155 36 F CA -0.547 57.337 58.000 -0.192 0.000 0.967 36 F CB 2.192 41.190 39.000 -0.004 0.000 1.236 36 F HN 0.669 nan 8.300 nan 0.000 0.455 37 D N 3.028 123.010 120.400 -0.697 0.000 2.402 37 D HA 0.174 4.813 4.640 -0.000 0.000 0.252 37 D C 0.607 176.576 176.300 -0.553 0.000 1.294 37 D CA 0.080 53.797 54.000 -0.472 0.000 0.948 37 D CB 1.624 42.258 40.800 -0.278 0.000 1.202 37 D HN 0.468 nan 8.370 nan 0.000 0.561 38 S N 2.165 117.619 115.700 -0.411 0.000 2.484 38 S HA -0.217 4.252 4.470 -0.000 0.000 0.250 38 S C 0.988 175.517 174.600 -0.117 0.000 0.995 38 S CA 0.498 58.584 58.200 -0.190 0.000 0.967 38 S CB -0.072 63.185 63.200 0.095 0.000 0.752 38 S HN 0.490 nan 8.310 nan 0.000 0.517 39 D N 2.249 122.573 120.400 -0.127 0.000 2.885 39 D HA 0.529 5.169 4.640 -0.000 0.000 0.234 39 D C 0.008 176.244 176.300 -0.106 0.000 1.129 39 D CA 0.257 54.204 54.000 -0.089 0.000 0.991 39 D CB -0.346 40.405 40.800 -0.081 0.000 1.137 39 D HN 0.579 nan 8.370 nan 0.000 0.459 40 A N 0.849 123.605 122.820 -0.107 0.000 2.593 40 A HA 0.443 4.763 4.320 -0.000 0.000 0.290 40 A C 0.755 178.298 177.584 -0.069 0.000 1.126 40 A CA -0.604 51.368 52.037 -0.108 0.000 0.695 40 A CB 1.106 20.005 19.000 -0.168 0.000 1.290 40 A HN 0.079 nan 8.150 nan 0.000 0.414 41 E N 0.926 121.090 120.200 -0.060 0.000 2.001 41 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 41 E C 0.173 176.759 176.600 -0.022 0.000 1.002 41 E CA 1.505 57.883 56.400 -0.037 0.000 0.819 41 E CB 0.086 29.764 29.700 -0.037 0.000 0.769 41 E HN 0.518 nan 8.360 nan 0.000 0.454 42 N N 1.382 120.071 118.700 -0.020 0.000 2.617 42 N HA 0.201 4.941 4.740 -0.000 0.000 0.263 42 N C -2.674 172.838 175.510 0.004 0.000 1.074 42 N CA -1.087 51.967 53.050 0.006 0.000 0.841 42 N CB 1.621 40.119 38.487 0.018 0.000 1.221 42 N HN 0.040 nan 8.380 nan 0.000 0.529 43 P HA 0.083 nan 4.420 nan 0.000 0.268 43 P C -0.410 176.961 177.300 0.119 0.000 1.208 43 P CA 0.205 63.242 63.100 -0.104 0.000 0.777 43 P CB 1.054 32.547 31.700 -0.346 0.000 0.875 44 R N 0.111 120.685 120.500 0.122 0.000 2.712 44 R HA 0.339 4.678 4.340 -0.000 0.000 0.272 44 R C -1.196 175.354 176.300 0.416 0.000 1.032 44 R CA -1.023 55.306 56.100 0.382 0.000 0.874 44 R CB 0.285 30.721 30.300 0.226 0.000 1.256 44 R HN 0.227 nan 8.270 nan 0.000 0.468 45 Y N 1.302 121.833 120.300 0.385 0.000 2.650 45 Y HA 0.070 4.620 4.550 -0.000 0.000 0.331 45 Y C -0.078 175.961 175.900 0.231 0.000 1.165 45 Y CA 1.079 59.396 58.100 0.362 0.000 1.473 45 Y CB 0.802 39.492 38.460 0.385 0.000 1.224 45 Y HN 0.512 nan 8.280 nan 0.000 0.533 46 E N 6.755 126.964 120.200 0.016 0.000 2.299 46 E HA 0.381 4.731 4.350 -0.000 0.000 0.265 46 E C -2.527 173.983 176.600 -0.150 0.000 0.911 46 E CA -2.302 53.961 56.400 -0.228 0.000 0.789 46 E CB 1.569 31.127 29.700 -0.235 0.000 1.246 46 E HN 0.321 nan 8.360 nan 0.000 0.427 47 P HA 0.176 nan 4.420 nan 0.000 0.274 47 P C -0.318 176.861 177.300 -0.203 0.000 1.256 47 P CA -0.344 62.700 63.100 -0.092 0.000 0.795 47 P CB 0.862 32.491 31.700 -0.118 0.000 1.038 48 R N -0.180 120.175 120.500 -0.241 0.000 2.590 48 R HA 0.318 4.658 4.340 -0.000 0.000 0.410 48 R C -0.402 175.757 176.300 -0.235 0.000 1.010 48 R CA -0.170 55.791 56.100 -0.232 0.000 1.155 48 R CB 0.071 30.222 30.300 -0.248 0.000 1.455 48 R HN 0.412 nan 8.270 nan 0.000 0.567 49 V N -2.753 116.977 119.914 -0.306 0.000 3.048 49 V HA 0.437 4.557 4.120 -0.000 0.000 0.303 49 V C 0.906 176.839 176.094 -0.268 0.000 1.214 49 V CA -1.218 60.883 62.300 -0.332 0.000 0.984 49 V CB 2.673 34.096 31.823 -0.666 0.000 1.054 49 V HN -0.181 nan 8.190 nan 0.000 0.430 50 R N 2.258 122.699 120.500 -0.098 0.000 2.159 50 R HA -0.048 4.292 4.340 -0.000 0.000 0.237 50 R C 1.862 178.210 176.300 0.080 0.000 1.131 50 R CA 2.662 58.762 56.100 -0.000 0.000 0.982 50 R CB -0.181 30.153 30.300 0.057 0.000 0.868 50 R HN 0.947 nan 8.270 nan 0.000 0.453 51 W N -2.183 119.159 121.300 0.070 0.000 2.467 51 W HA -0.039 4.621 4.660 -0.001 0.000 0.275 51 W C 0.767 177.361 176.519 0.124 0.000 1.239 51 W CA 0.250 57.646 57.345 0.085 0.000 1.266 51 W CB -0.527 28.976 29.460 0.071 0.000 1.112 51 W HN -0.011 nan 8.180 nan 0.000 0.576 52 M N 1.642 121.132 119.600 -0.184 0.000 2.476 52 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 52 M C 1.730 178.176 176.300 0.244 0.000 1.079 52 M CA 0.963 56.254 55.300 -0.014 0.000 1.104 52 M CB -1.148 31.376 32.600 -0.127 0.000 1.409 52 M HN 0.145 nan 8.290 nan 0.000 0.467 53 E N 0.322 120.614 120.200 0.154 0.000 2.333 53 E HA -0.212 4.138 4.350 -0.000 0.000 0.198 53 E C 1.830 178.555 176.600 0.208 0.000 1.007 53 E CA 0.772 57.269 56.400 0.161 0.000 0.845 53 E CB 0.144 29.876 29.700 0.054 0.000 0.766 53 E HN 0.671 nan 8.360 nan 0.000 0.507 54 Q N 0.197 120.123 119.800 0.211 0.000 2.424 54 Q HA 0.000 4.340 4.340 -0.000 0.000 0.204 54 Q C 0.932 177.044 176.000 0.188 0.000 0.933 54 Q CA 0.269 56.184 55.803 0.186 0.000 0.929 54 Q CB -0.137 28.706 28.738 0.175 0.000 1.037 54 Q HN 0.113 nan 8.270 nan 0.000 0.511 55 V N 1.066 121.098 119.914 0.196 0.000 2.963 55 V HA 0.060 4.180 4.120 -0.000 0.000 0.306 55 V C 0.431 176.630 176.094 0.175 0.000 1.077 55 V CA -1.075 61.286 62.300 0.103 0.000 1.124 55 V CB 0.821 32.518 31.823 -0.209 0.000 0.987 55 V HN 0.360 nan 8.190 nan 0.000 0.487 56 E N 3.905 124.191 120.200 0.144 0.000 2.502 56 E HA 0.005 4.355 4.350 -0.000 0.000 0.261 56 E C -2.072 174.676 176.600 0.247 0.000 0.974 56 E CA -0.975 55.533 56.400 0.180 0.000 0.936 56 E CB 0.056 29.850 29.700 0.156 0.000 0.926 56 E HN 0.599 nan 8.360 nan 0.000 0.459 57 P HA -0.200 nan 4.420 nan 0.000 0.220 57 P C 1.180 178.676 177.300 0.326 0.000 1.148 57 P CA 1.689 65.032 63.100 0.405 0.000 0.803 57 P CB 0.040 31.900 31.700 0.266 0.000 0.782 58 E N -1.044 119.278 120.200 0.203 0.000 2.160 58 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 58 E C 1.942 178.594 176.600 0.087 0.000 0.991 58 E CA 0.839 57.322 56.400 0.137 0.000 0.810 58 E CB -1.560 28.204 29.700 0.107 0.000 0.742 58 E HN 0.213 nan 8.360 nan 0.000 0.466 59 Y N 0.609 120.853 120.300 -0.093 0.000 2.139 59 Y HA -0.302 4.248 4.550 -0.000 0.000 0.282 59 Y C 1.483 177.141 175.900 -0.404 0.000 1.179 59 Y CA 2.211 60.114 58.100 -0.328 0.000 1.161 59 Y CB -0.247 37.863 38.460 -0.583 0.000 0.970 59 Y HN 0.105 nan 8.280 nan 0.000 0.511 60 W N -0.113 121.269 121.300 0.136 0.000 2.441 60 W HA -0.039 4.621 4.660 -0.000 0.000 0.302 60 W C 2.491 178.981 176.519 -0.048 0.000 1.191 60 W CA 0.740 58.125 57.345 0.066 0.000 1.327 60 W CB -0.689 28.882 29.460 0.185 0.000 1.128 60 W HN -0.114 nan 8.180 nan 0.000 0.522 61 E N 1.198 121.519 120.200 0.202 0.000 2.114 61 E HA -0.256 4.094 4.350 -0.000 0.000 0.199 61 E C 2.063 178.637 176.600 -0.044 0.000 1.008 61 E CA 1.521 57.971 56.400 0.084 0.000 0.810 61 E CB -0.304 29.446 29.700 0.082 0.000 0.739 61 E HN 0.269 nan 8.360 nan 0.000 0.456 62 R N 0.201 120.621 120.500 -0.132 0.000 2.070 62 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 62 R C 2.080 178.167 176.300 -0.355 0.000 1.138 62 R CA 1.673 57.638 56.100 -0.224 0.000 0.936 62 R CB -0.163 29.984 30.300 -0.254 0.000 0.839 62 R HN 0.117 nan 8.270 nan 0.000 0.429 63 N N -0.500 117.849 118.700 -0.586 0.000 2.512 63 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 63 N C 1.154 176.278 175.510 -0.644 0.000 1.073 63 N CA 1.301 53.805 53.050 -0.911 0.000 0.911 63 N CB 0.163 37.555 38.487 -1.825 0.000 0.964 63 N HN 0.334 nan 8.380 nan 0.000 0.447 64 T N 1.018 115.416 114.554 -0.260 0.000 2.809 64 T HA -0.029 4.321 4.350 -0.000 0.000 0.260 64 T C 1.868 176.459 174.700 -0.181 0.000 1.039 64 T CA 0.789 62.853 62.100 -0.060 0.000 1.141 64 T CB 0.059 69.001 68.868 0.124 0.000 0.869 64 T HN 0.147 nan 8.240 nan 0.000 0.437 65 Q N 0.581 120.291 119.800 -0.151 0.000 2.123 65 Q HA 0.146 4.486 4.340 -0.000 0.000 0.199 65 Q C 2.408 178.287 176.000 -0.202 0.000 0.966 65 Q CA 0.864 56.583 55.803 -0.141 0.000 0.845 65 Q CB -0.476 28.206 28.738 -0.092 0.000 0.907 65 Q HN 0.526 nan 8.270 nan 0.000 0.439 66 I N 0.604 121.024 120.570 -0.249 0.000 2.226 66 I HA -0.259 3.910 4.170 -0.000 0.000 0.245 66 I C 2.225 178.174 176.117 -0.279 0.000 1.100 66 I CA 1.136 62.286 61.300 -0.250 0.000 1.374 66 I CB -0.291 37.542 38.000 -0.278 0.000 1.057 66 I HN 0.071 nan 8.210 nan 0.000 0.413 67 A N 0.188 122.771 122.820 -0.396 0.000 1.929 67 A HA -0.141 4.178 4.320 -0.000 0.000 0.216 67 A C 2.297 179.514 177.584 -0.611 0.000 1.176 67 A CA 1.044 52.789 52.037 -0.487 0.000 0.628 67 A CB -0.301 18.267 19.000 -0.721 0.000 0.816 67 A HN 0.165 nan 8.150 nan 0.000 0.444 68 K N -0.261 119.792 120.400 -0.579 0.000 2.113 68 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 68 K C 2.070 178.529 176.600 -0.234 0.000 1.047 68 K CA 1.383 57.498 56.287 -0.287 0.000 0.928 68 K CB -0.778 31.643 32.500 -0.132 0.000 0.716 68 K HN 0.488 nan 8.250 nan 0.000 0.446 69 G N 1.860 110.525 108.800 -0.225 0.000 2.484 69 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.215 69 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.215 69 G C 1.358 176.131 174.900 -0.211 0.000 1.219 69 G CA 0.716 45.708 45.100 -0.180 0.000 0.791 69 G HN 0.274 nan 8.290 nan 0.000 0.550 70 N N 0.833 119.397 118.700 -0.226 0.000 2.137 70 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 70 N C 2.108 177.356 175.510 -0.436 0.000 1.017 70 N CA 1.470 54.415 53.050 -0.174 0.000 0.859 70 N CB -0.376 38.156 38.487 0.075 0.000 1.002 70 N HN 0.748 nan 8.380 nan 0.000 0.428 71 E N 0.635 120.297 120.200 -0.897 0.000 2.051 71 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 71 E C 1.579 177.972 176.600 -0.344 0.000 0.991 71 E CA 1.043 56.773 56.400 -1.116 0.000 0.799 71 E CB 0.016 29.339 29.700 -0.629 0.000 0.748 71 E HN 0.124 nan 8.360 nan 0.000 0.449 72 Q N 0.298 119.966 119.800 -0.219 0.000 2.167 72 Q HA -0.073 4.266 4.340 -0.000 0.000 0.202 72 Q C 2.324 178.272 176.000 -0.087 0.000 0.970 72 Q CA 1.129 56.872 55.803 -0.101 0.000 0.855 72 Q CB -0.108 28.578 28.738 -0.087 0.000 0.911 72 Q HN 0.501 nan 8.270 nan 0.000 0.438 73 I N -0.780 119.712 120.570 -0.129 0.000 2.546 73 I HA -0.191 3.979 4.170 -0.000 0.000 0.255 73 I C 1.583 177.588 176.117 -0.185 0.000 1.163 73 I CA 0.680 61.886 61.300 -0.158 0.000 1.457 73 I CB -0.149 37.734 38.000 -0.195 0.000 1.092 73 I HN 0.038 nan 8.210 nan 0.000 0.434 74 F N 0.846 120.746 119.950 -0.083 0.000 2.558 74 F HA 0.008 4.534 4.527 -0.000 0.000 0.298 74 F C 2.402 178.242 175.800 0.066 0.000 1.119 74 F CA 0.569 58.581 58.000 0.019 0.000 1.451 74 F CB -0.041 39.072 39.000 0.189 0.000 1.091 74 F HN -0.096 nan 8.300 nan 0.000 0.563 75 R N -0.457 120.147 120.500 0.173 0.000 2.115 75 R HA -0.074 4.266 4.340 -0.000 0.000 0.226 75 R C 2.001 178.349 176.300 0.080 0.000 1.100 75 R CA 1.354 57.538 56.100 0.141 0.000 0.980 75 R CB -0.827 29.524 30.300 0.085 0.000 0.875 75 R HN 0.229 nan 8.270 nan 0.000 0.445 76 V N 1.818 121.733 119.914 0.003 0.000 2.379 76 V HA -0.164 3.955 4.120 -0.000 0.000 0.245 76 V C 1.606 177.647 176.094 -0.088 0.000 1.044 76 V CA 1.566 63.835 62.300 -0.051 0.000 1.036 76 V CB -0.561 31.208 31.823 -0.090 0.000 0.664 76 V HN 0.233 nan 8.190 nan 0.000 0.453 77 N N 0.385 118.999 118.700 -0.144 0.000 2.223 77 N HA -0.058 4.682 4.740 -0.000 0.000 0.185 77 N C 1.716 177.282 175.510 0.094 0.000 1.016 77 N CA 1.135 54.045 53.050 -0.233 0.000 0.863 77 N CB -0.393 37.698 38.487 -0.660 0.000 0.983 77 N HN 0.402 nan 8.380 nan 0.000 0.429 78 L N 0.214 121.597 121.223 0.267 0.000 2.044 78 L HA -0.085 4.254 4.340 -0.000 0.000 0.205 78 L C 2.396 179.363 176.870 0.162 0.000 1.075 78 L CA 1.018 56.097 54.840 0.398 0.000 0.747 78 L CB -0.204 42.092 42.059 0.395 0.000 0.903 78 L HN 0.119 nan 8.230 nan 0.000 0.435 79 R N -0.351 120.192 120.500 0.072 0.000 2.153 79 R HA -0.073 4.266 4.340 -0.000 0.000 0.218 79 R C 1.864 178.113 176.300 -0.084 0.000 1.072 79 R CA 1.711 57.818 56.100 0.011 0.000 0.990 79 R CB -0.846 29.464 30.300 0.017 0.000 0.889 79 R HN 0.129 nan 8.270 nan 0.000 0.452 80 T N 0.128 114.580 114.554 -0.170 0.000 2.857 80 T HA 0.055 4.405 4.350 -0.000 0.000 0.266 80 T C 1.823 176.155 174.700 -0.613 0.000 1.048 80 T CA 1.265 63.133 62.100 -0.386 0.000 1.139 80 T CB -0.346 68.241 68.868 -0.467 0.000 0.874 80 T HN 0.418 nan 8.240 nan 0.000 0.455 81 A N 1.346 123.891 122.820 -0.459 0.000 2.015 81 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 81 A C 2.272 179.679 177.584 -0.295 0.000 1.163 81 A CA 0.904 52.619 52.037 -0.538 0.000 0.646 81 A CB -0.740 17.862 19.000 -0.663 0.000 0.806 81 A HN 0.440 nan 8.150 nan 0.000 0.448 82 L N -1.282 119.841 121.223 -0.166 0.000 2.017 82 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 82 L C 2.795 179.643 176.870 -0.036 0.000 1.073 82 L CA 1.934 56.726 54.840 -0.080 0.000 0.745 82 L CB -0.599 41.445 42.059 -0.026 0.000 0.894 82 L HN 0.448 nan 8.230 nan 0.000 0.432 83 R N -1.018 119.451 120.500 -0.051 0.000 2.096 83 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 83 R C 2.403 178.768 176.300 0.107 0.000 1.127 83 R CA 1.497 57.612 56.100 0.026 0.000 0.968 83 R CB -0.123 30.199 30.300 0.037 0.000 0.861 83 R HN 0.194 nan 8.270 nan 0.000 0.440 84 Y N -0.781 119.397 120.300 -0.204 0.000 2.114 84 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 84 Y C 1.726 177.443 175.900 -0.306 0.000 1.119 84 Y CA 0.837 58.743 58.100 -0.324 0.000 1.108 84 Y CB -1.021 37.116 38.460 -0.538 0.000 0.995 84 Y HN 0.050 nan 8.280 nan 0.000 0.491 85 Y N 0.949 121.286 120.300 0.061 0.000 2.619 85 Y HA 0.001 4.551 4.550 -0.000 0.000 0.308 85 Y C 1.200 177.107 175.900 0.011 0.000 1.192 85 Y CA 0.347 58.455 58.100 0.013 0.000 1.319 85 Y CB -1.146 37.302 38.460 -0.020 0.000 1.030 85 Y HN 0.270 nan 8.280 nan 0.000 0.517 86 N N 0.199 118.963 118.700 0.107 0.000 2.708 86 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 86 N C 0.021 175.579 175.510 0.080 0.000 1.097 86 N CA 0.964 54.058 53.050 0.073 0.000 0.710 86 N CB -0.859 37.663 38.487 0.058 0.000 1.032 86 N HN 0.565 nan 8.380 nan 0.000 0.551 87 Q N -0.735 119.115 119.800 0.084 0.000 2.665 87 Q HA 0.548 4.888 4.340 -0.000 0.000 0.189 87 Q C 0.099 176.147 176.000 0.081 0.000 1.118 87 Q CA 0.419 56.274 55.803 0.085 0.000 0.849 87 Q CB 0.419 29.180 28.738 0.040 0.000 3.715 87 Q HN 0.530 nan 8.270 nan 0.000 0.439 88 S N -1.713 114.056 115.700 0.116 0.000 2.558 88 S HA 0.659 5.129 4.470 -0.000 0.000 0.277 88 S C -1.003 173.689 174.600 0.154 0.000 1.143 88 S CA -0.787 57.478 58.200 0.108 0.000 0.865 88 S CB 0.944 64.198 63.200 0.089 0.000 1.102 88 S HN 0.703 nan 8.310 nan 0.000 0.454 89 A N 0.977 123.866 122.820 0.114 0.000 2.325 89 A HA 0.785 5.104 4.320 -0.000 0.000 0.260 89 A C 1.587 179.226 177.584 0.092 0.000 1.133 89 A CA 0.550 52.657 52.037 0.116 0.000 0.801 89 A CB -1.082 17.968 19.000 0.083 0.000 1.092 89 A HN 2.738 nan 8.150 nan 0.000 0.504 90 G N -1.367 107.475 108.800 0.071 0.000 2.729 90 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.216 90 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.216 90 G C 1.096 176.007 174.900 0.018 0.000 1.252 90 G CA 0.509 45.633 45.100 0.041 0.000 0.751 90 G HN 2.067 nan 8.290 nan 0.000 0.527 91 G N 0.169 108.981 108.800 0.019 0.000 2.634 91 G HA2 0.494 4.454 3.960 -0.000 0.000 0.255 91 G HA3 0.494 4.454 3.960 -0.000 0.000 0.255 91 G C -0.025 174.763 174.900 -0.186 0.000 1.205 91 G CA 0.936 45.974 45.100 -0.103 0.000 0.884 91 G HN 1.009 nan 8.290 nan 0.000 0.549 92 S N 0.489 115.993 115.700 -0.327 0.000 2.433 92 S HA 0.444 4.914 4.470 -0.000 0.000 0.310 92 S C -0.649 173.639 174.600 -0.519 0.000 1.097 92 S CA -0.541 57.495 58.200 -0.274 0.000 1.103 92 S CB 0.500 63.606 63.200 -0.156 0.000 0.992 92 S HN 0.539 nan 8.310 nan 0.000 0.469 93 H N 1.112 120.149 119.070 -0.054 0.000 2.622 93 H HA 0.580 5.135 4.556 -0.000 0.000 0.363 93 H C 0.110 175.340 175.328 -0.164 0.000 1.151 93 H CA -0.611 55.325 56.048 -0.186 0.000 1.184 93 H CB 2.001 31.670 29.762 -0.154 0.000 1.643 93 H HN 0.580 nan 8.280 nan 0.000 0.531 94 T N 0.360 114.794 114.554 -0.199 0.000 2.907 94 T HA 0.581 4.931 4.350 -0.000 0.000 0.292 94 T C -1.062 173.565 174.700 -0.121 0.000 1.043 94 T CA -0.613 61.441 62.100 -0.077 0.000 1.003 94 T CB 1.118 69.948 68.868 -0.063 0.000 1.084 94 T HN 0.342 nan 8.240 nan 0.000 0.483 95 F N 1.568 121.590 119.950 0.120 0.000 2.495 95 F HA 0.588 5.114 4.527 -0.000 0.000 0.327 95 F C 0.383 176.250 175.800 0.111 0.000 1.103 95 F CA -0.705 57.443 58.000 0.246 0.000 0.949 95 F CB 2.407 41.711 39.000 0.506 0.000 1.142 95 F HN 0.606 nan 8.300 nan 0.000 0.457 96 Q N 3.156 123.220 119.800 0.440 0.000 2.399 96 Q HA 0.617 4.957 4.340 -0.000 0.000 0.276 96 Q C -1.029 175.164 176.000 0.321 0.000 1.098 96 Q CA -1.142 54.821 55.803 0.267 0.000 0.827 96 Q CB 2.721 31.586 28.738 0.212 0.000 1.386 96 Q HN 0.456 nan 8.270 nan 0.000 0.443 97 R N 2.328 122.934 120.500 0.178 0.000 2.745 97 R HA 0.216 4.556 4.340 -0.000 0.000 0.290 97 R C -1.894 174.416 176.300 0.017 0.000 1.260 97 R CA -0.266 55.857 56.100 0.039 0.000 1.045 97 R CB 1.103 31.350 30.300 -0.089 0.000 1.257 97 R HN 0.696 nan 8.270 nan 0.000 0.400 98 M N 6.452 126.049 119.600 -0.006 0.000 2.129 98 M HA 0.281 4.761 4.480 -0.000 0.000 0.348 98 M C -1.688 174.593 176.300 -0.032 0.000 1.116 98 M CA -0.519 54.671 55.300 -0.183 0.000 1.022 98 M CB 0.638 33.094 32.600 -0.240 0.000 1.599 98 M HN 0.640 nan 8.290 nan 0.000 0.449 99 Y N 2.737 122.939 120.300 -0.164 0.000 2.545 99 Y HA 0.913 5.463 4.550 -0.000 0.000 0.348 99 Y C -0.546 175.427 175.900 0.122 0.000 1.002 99 Y CA -0.552 57.566 58.100 0.030 0.000 1.039 99 Y CB 1.655 40.123 38.460 0.013 0.000 1.271 99 Y HN 0.886 nan 8.280 nan 0.000 0.467 100 G N 0.019 108.970 108.800 0.252 0.000 2.350 100 G HA2 0.348 4.308 3.960 -0.000 0.000 0.305 100 G HA3 0.348 4.308 3.960 -0.000 0.000 0.305 100 G C -1.367 173.702 174.900 0.282 0.000 1.479 100 G CA -0.648 44.569 45.100 0.196 0.000 0.949 100 G HN 1.299 nan 8.290 nan 0.000 0.651 101 c N -0.626 118.102 118.600 0.213 0.000 2.382 101 c HA 0.911 5.481 4.570 -0.000 0.000 0.363 101 c C 0.191 174.368 174.090 0.146 0.000 1.213 101 c CA -0.841 55.575 56.329 0.144 0.000 2.363 101 c CB 1.218 43.800 42.510 0.120 0.000 2.397 101 c HN 0.964 nan 8.230 nan 0.000 0.573 102 E N 0.339 120.585 120.200 0.076 0.000 2.263 102 E HA 0.616 4.966 4.350 -0.000 0.000 0.268 102 E C -0.969 175.656 176.600 0.041 0.000 0.884 102 E CA -0.468 55.982 56.400 0.084 0.000 0.766 102 E CB 1.848 31.590 29.700 0.070 0.000 1.196 102 E HN 0.835 nan 8.360 nan 0.000 0.416 103 V N 1.190 121.134 119.914 0.050 0.000 2.919 103 V HA 0.952 5.071 4.120 -0.000 0.000 0.316 103 V C 0.297 176.351 176.094 -0.066 0.000 1.077 103 V CA -0.047 62.253 62.300 -0.001 0.000 0.977 103 V CB 1.432 33.269 31.823 0.023 0.000 1.039 103 V HN 0.692 nan 8.190 nan 0.000 0.441 104 G N 0.949 109.679 108.800 -0.116 0.000 3.410 104 G HA2 0.361 4.320 3.960 -0.000 0.000 0.189 104 G HA3 0.361 4.320 3.960 -0.000 0.000 0.189 104 G C 0.332 175.109 174.900 -0.205 0.000 1.404 104 G CA 0.235 45.252 45.100 -0.139 0.000 0.898 104 G HN 0.861 nan 8.290 nan 0.000 0.650 105 S N 1.088 116.681 115.700 -0.178 0.000 2.677 105 S HA 0.346 4.816 4.470 -0.000 0.000 0.246 105 S C -0.791 173.675 174.600 -0.224 0.000 1.005 105 S CA 0.135 58.218 58.200 -0.194 0.000 1.062 105 S CB -0.572 62.549 63.200 -0.132 0.000 0.778 105 S HN 0.684 nan 8.310 nan 0.000 0.461 106 D N -1.830 118.397 120.400 -0.289 0.000 2.653 106 D HA 0.222 4.862 4.640 -0.000 0.000 0.258 106 D C -1.506 174.583 176.300 -0.352 0.000 1.252 106 D CA -0.882 52.938 54.000 -0.300 0.000 0.777 106 D CB -0.115 40.615 40.800 -0.116 0.000 1.339 106 D HN 0.156 nan 8.370 nan 0.000 0.422 107 W N 0.635 121.934 121.300 -0.000 0.000 1.864 107 W HA 0.528 5.188 4.660 -0.000 0.000 0.425 107 W C 0.314 176.823 176.519 -0.016 0.000 0.791 107 W CA -0.601 56.739 57.345 -0.008 0.000 1.650 107 W CB 0.303 29.751 29.460 -0.020 0.000 1.791 107 W HN 0.124 nan 8.180 nan 0.000 0.266 108 R N 1.890 122.476 120.500 0.142 0.000 2.647 108 R HA 0.197 4.537 4.340 -0.000 0.000 0.260 108 R C -1.235 175.089 176.300 0.040 0.000 1.154 108 R CA -0.986 55.161 56.100 0.079 0.000 1.029 108 R CB 0.996 31.321 30.300 0.042 0.000 1.262 108 R HN 0.253 nan 8.270 nan 0.000 0.437 109 L N 4.703 125.946 121.223 0.035 0.000 2.601 109 L HA -0.013 4.326 4.340 -0.000 0.000 0.277 109 L C 0.392 177.250 176.870 -0.021 0.000 1.219 109 L CA 0.423 55.269 54.840 0.010 0.000 0.915 109 L CB 0.531 42.589 42.059 -0.001 0.000 1.160 109 L HN 0.824 nan 8.230 nan 0.000 0.494 110 L N 4.959 126.162 121.223 -0.035 0.000 2.121 110 L HA 0.287 4.626 4.340 -0.000 0.000 0.200 110 L C 0.768 177.586 176.870 -0.086 0.000 1.077 110 L CA 1.034 55.842 54.840 -0.052 0.000 0.766 110 L CB -0.162 41.869 42.059 -0.047 0.000 0.931 110 L HN 0.855 nan 8.230 nan 0.000 0.452 111 R N -0.780 119.639 120.500 -0.136 0.000 2.651 111 R HA 0.610 4.950 4.340 -0.000 0.000 0.278 111 R C -0.783 175.291 176.300 -0.377 0.000 1.010 111 R CA -0.208 55.734 56.100 -0.264 0.000 0.896 111 R CB 1.410 31.515 30.300 -0.325 0.000 1.211 111 R HN 0.199 nan 8.270 nan 0.000 0.456 112 G N 1.811 110.390 108.800 -0.369 0.000 2.471 112 G HA2 0.595 4.555 3.960 -0.000 0.000 0.332 112 G HA3 0.595 4.555 3.960 -0.000 0.000 0.332 112 G C -1.625 173.040 174.900 -0.392 0.000 1.176 112 G CA -0.543 44.396 45.100 -0.270 0.000 0.949 112 G HN 0.462 nan 8.290 nan 0.000 0.488 113 Y N -1.016 119.355 120.300 0.118 0.000 2.553 113 Y HA 0.599 5.149 4.550 -0.000 0.000 0.347 113 Y C -0.225 175.787 175.900 0.187 0.000 1.019 113 Y CA -0.838 57.335 58.100 0.122 0.000 1.032 113 Y CB 3.229 41.744 38.460 0.091 0.000 1.284 113 Y HN 0.590 nan 8.280 nan 0.000 0.466 114 E N 2.119 122.554 120.200 0.392 0.000 2.716 114 E HA 0.213 4.563 4.350 -0.000 0.000 0.379 114 E C -2.087 174.797 176.600 0.474 0.000 0.969 114 E CA -0.421 56.198 56.400 0.366 0.000 0.735 114 E CB 0.481 30.371 29.700 0.318 0.000 1.498 114 E HN 0.586 nan 8.360 nan 0.000 0.395 115 Q N 2.282 122.309 119.800 0.379 0.000 2.340 115 Q HA 0.607 4.947 4.340 -0.000 0.000 0.276 115 Q C -1.153 175.105 176.000 0.431 0.000 1.048 115 Q CA -1.132 54.974 55.803 0.504 0.000 0.832 115 Q CB 1.864 30.815 28.738 0.355 0.000 1.373 115 Q HN 0.309 nan 8.270 nan 0.000 0.409 116 Y N 0.117 120.723 120.300 0.510 0.000 2.446 116 Y HA 0.780 5.329 4.550 -0.000 0.000 0.345 116 Y C -0.439 175.806 175.900 0.575 0.000 0.984 116 Y CA -0.986 57.473 58.100 0.597 0.000 1.058 116 Y CB 2.442 41.349 38.460 0.744 0.000 1.220 116 Y HN 0.833 nan 8.280 nan 0.000 0.455 117 A N 2.367 125.579 122.820 0.652 0.000 2.342 117 A HA 0.685 5.004 4.320 -0.000 0.000 0.323 117 A C -2.236 175.550 177.584 0.337 0.000 1.125 117 A CA -0.711 51.596 52.037 0.450 0.000 0.785 117 A CB 0.764 19.933 19.000 0.282 0.000 1.221 117 A HN 0.703 nan 8.150 nan 0.000 0.463 118 Y N 1.827 122.137 120.300 0.016 0.000 2.338 118 Y HA 0.412 4.962 4.550 -0.000 0.000 0.328 118 Y C -0.465 175.319 175.900 -0.194 0.000 0.965 118 Y CA -0.547 57.356 58.100 -0.329 0.000 1.208 118 Y CB 0.927 39.065 38.460 -0.537 0.000 1.132 118 Y HN 0.890 nan 8.280 nan 0.000 0.469 119 D N 4.238 124.288 120.400 -0.583 0.000 2.775 119 D HA -0.159 4.481 4.640 -0.000 0.000 0.235 119 D C 0.981 177.185 176.300 -0.161 0.000 1.120 119 D CA 1.738 55.503 54.000 -0.393 0.000 0.708 119 D CB -1.298 39.251 40.800 -0.420 0.000 1.084 119 D HN 1.228 nan 8.370 nan 0.000 0.434 120 G N -1.523 107.224 108.800 -0.090 0.000 2.147 120 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.244 120 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.244 120 G C 0.296 175.209 174.900 0.022 0.000 1.005 120 G CA 0.255 45.342 45.100 -0.022 0.000 0.713 120 G HN 0.730 nan 8.290 nan 0.000 0.515 121 C N -0.265 119.069 119.300 0.056 0.000 2.880 121 C HA 0.513 4.972 4.460 -0.000 0.000 0.320 121 C C 0.137 175.245 174.990 0.196 0.000 1.176 121 C CA -1.292 57.789 59.018 0.105 0.000 1.390 121 C CB 1.451 29.239 27.740 0.081 0.000 1.846 121 C HN 0.506 nan 8.230 nan 0.000 0.478 122 D N 0.451 120.975 120.400 0.207 0.000 2.478 122 D HA 0.170 4.809 4.640 -0.000 0.000 0.234 122 D C -0.044 176.480 176.300 0.374 0.000 1.154 122 D CA 0.537 54.705 54.000 0.281 0.000 0.874 122 D CB 0.588 41.522 40.800 0.224 0.000 1.198 122 D HN 0.653 nan 8.370 nan 0.000 0.455 123 Y N 1.518 121.998 120.300 0.301 0.000 3.059 123 Y HA 0.435 4.985 4.550 -0.000 0.000 0.212 123 Y C -0.209 175.835 175.900 0.240 0.000 0.947 123 Y CA -0.091 58.186 58.100 0.294 0.000 1.571 123 Y CB 0.164 38.865 38.460 0.402 0.000 1.432 123 Y HN 0.414 nan 8.280 nan 0.000 0.450 124 I N 0.722 121.422 120.570 0.216 0.000 3.002 124 I HA 0.732 4.901 4.170 -0.000 0.000 0.310 124 I C -1.587 174.845 176.117 0.524 0.000 1.087 124 I CA -0.987 60.408 61.300 0.158 0.000 1.017 124 I CB 2.246 40.163 38.000 -0.139 0.000 1.226 124 I HN 0.286 nan 8.210 nan 0.000 0.443 125 A N 5.551 128.748 122.820 0.629 0.000 2.485 125 A HA 0.498 4.818 4.320 -0.000 0.000 0.285 125 A C -1.593 176.309 177.584 0.529 0.000 1.045 125 A CA -0.474 51.921 52.037 0.596 0.000 0.792 125 A CB 0.876 20.100 19.000 0.373 0.000 1.307 125 A HN 0.619 nan 8.150 nan 0.000 0.406 126 L N 2.664 124.048 121.223 0.269 0.000 2.534 126 L HA 0.194 4.534 4.340 -0.000 0.000 0.271 126 L C 0.168 176.965 176.870 -0.121 0.000 1.178 126 L CA 0.356 54.923 54.840 -0.454 0.000 0.907 126 L CB -0.363 41.370 42.059 -0.544 0.000 1.164 126 L HN 0.707 nan 8.230 nan 0.000 0.482 127 N N 3.273 121.875 118.700 -0.162 0.000 2.317 127 N HA 0.018 4.758 4.740 -0.000 0.000 0.245 127 N C 0.997 176.458 175.510 -0.082 0.000 1.294 127 N CA 0.090 53.106 53.050 -0.056 0.000 0.924 127 N CB 0.323 38.784 38.487 -0.042 0.000 1.186 127 N HN 0.669 nan 8.380 nan 0.000 0.495 128 E N 0.187 120.358 120.200 -0.049 0.000 2.338 128 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 128 E C -0.011 176.538 176.600 -0.084 0.000 1.007 128 E CA 1.037 57.392 56.400 -0.075 0.000 0.849 128 E CB -0.221 29.446 29.700 -0.055 0.000 0.774 128 E HN 0.626 nan 8.360 nan 0.000 0.506 129 D N 1.455 121.809 120.400 -0.077 0.000 2.347 129 D HA -0.104 4.536 4.640 -0.000 0.000 0.215 129 D C 1.295 177.540 176.300 -0.091 0.000 0.976 129 D CA 0.261 54.218 54.000 -0.072 0.000 0.884 129 D CB -0.380 40.386 40.800 -0.057 0.000 0.915 129 D HN 0.313 nan 8.370 nan 0.000 0.526 130 L N -1.162 119.982 121.223 -0.133 0.000 4.351 130 L HA -0.272 4.068 4.340 -0.000 0.000 0.410 130 L C 0.755 177.519 176.870 -0.177 0.000 1.150 130 L CA 1.191 55.937 54.840 -0.157 0.000 0.961 130 L CB -1.952 40.053 42.059 -0.091 0.000 2.130 130 L HN 0.433 nan 8.230 nan 0.000 0.787 131 K N -2.811 117.475 120.400 -0.190 0.000 2.582 131 K HA 0.368 4.688 4.320 -0.000 0.000 0.204 131 K C 0.132 176.629 176.600 -0.172 0.000 1.221 131 K CA -0.136 56.056 56.287 -0.157 0.000 1.048 131 K CB 1.036 33.498 32.500 -0.063 0.000 1.011 131 K HN 0.054 nan 8.250 nan 0.000 0.597 132 T N 0.503 114.900 114.554 -0.262 0.000 2.926 132 T HA 0.549 4.899 4.350 -0.000 0.000 0.289 132 T C -1.472 173.030 174.700 -0.330 0.000 1.054 132 T CA -0.487 61.517 62.100 -0.159 0.000 1.015 132 T CB 1.166 70.003 68.868 -0.051 0.000 1.167 132 T HN 0.236 nan 8.240 nan 0.000 0.526 133 W N -0.150 121.207 121.300 0.095 0.000 2.975 133 W HA 0.617 5.276 4.660 -0.000 0.000 0.342 133 W C -0.479 176.089 176.519 0.082 0.000 1.168 133 W CA -0.615 56.801 57.345 0.119 0.000 1.141 133 W CB 2.007 31.554 29.460 0.146 0.000 1.445 133 W HN 0.400 nan 8.180 nan 0.000 0.560 134 T N 1.836 116.626 114.554 0.394 0.000 2.937 134 T HA 0.655 5.005 4.350 -0.000 0.000 0.297 134 T C -0.903 173.902 174.700 0.176 0.000 0.991 134 T CA -0.474 61.762 62.100 0.227 0.000 0.990 134 T CB 1.016 69.995 68.868 0.184 0.000 0.991 134 T HN 0.481 nan 8.240 nan 0.000 0.440 135 A N 1.819 124.684 122.820 0.076 0.000 2.337 135 A HA 0.848 5.168 4.320 -0.000 0.000 0.329 135 A C 1.116 178.706 177.584 0.010 0.000 1.146 135 A CA -0.391 51.625 52.037 -0.036 0.000 0.800 135 A CB 0.954 19.880 19.000 -0.123 0.000 1.220 135 A HN 0.946 nan 8.150 nan 0.000 0.472 136 A N 1.756 124.588 122.820 0.020 0.000 1.903 136 A HA 0.303 4.623 4.320 -0.000 0.000 0.213 136 A C 0.820 178.446 177.584 0.071 0.000 1.185 136 A CA 1.838 53.922 52.037 0.078 0.000 0.628 136 A CB -0.344 18.736 19.000 0.133 0.000 0.830 136 A HN 0.923 nan 8.150 nan 0.000 0.446 137 D N -3.543 116.898 120.400 0.068 0.000 2.898 137 D HA 0.388 5.028 4.640 -0.000 0.000 0.266 137 D C 0.700 177.001 176.300 0.002 0.000 1.173 137 D CA -0.583 53.459 54.000 0.070 0.000 1.078 137 D CB 0.020 40.911 40.800 0.151 0.000 1.326 137 D HN -0.130 nan 8.370 nan 0.000 0.622 138 M N -0.281 119.316 119.600 -0.005 0.000 2.388 138 M HA 0.239 4.719 4.480 -0.000 0.000 0.265 138 M C 1.925 178.115 176.300 -0.184 0.000 1.088 138 M CA 0.925 56.170 55.300 -0.092 0.000 1.134 138 M CB -1.192 31.363 32.600 -0.075 0.000 1.384 138 M HN 0.628 nan 8.290 nan 0.000 0.447 139 A N 0.606 123.337 122.820 -0.148 0.000 1.902 139 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 139 A C 2.377 179.817 177.584 -0.240 0.000 1.181 139 A CA 1.986 53.839 52.037 -0.306 0.000 0.623 139 A CB -0.768 17.876 19.000 -0.593 0.000 0.818 139 A HN 0.447 nan 8.150 nan 0.000 0.443 140 A N -0.947 121.752 122.820 -0.203 0.000 2.066 140 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 140 A C 1.995 179.288 177.584 -0.484 0.000 1.157 140 A CA 1.363 53.036 52.037 -0.607 0.000 0.670 140 A CB -0.463 18.052 19.000 -0.809 0.000 0.804 140 A HN 0.545 nan 8.150 nan 0.000 0.453 141 L N 0.355 121.378 121.223 -0.333 0.000 2.079 141 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 141 L C 2.228 178.804 176.870 -0.490 0.000 1.081 141 L CA 2.112 56.765 54.840 -0.311 0.000 0.752 141 L CB -0.528 41.376 42.059 -0.258 0.000 0.896 141 L HN 0.587 nan 8.230 nan 0.000 0.433 142 I N -2.786 117.462 120.570 -0.537 0.000 2.493 142 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 142 I C 1.920 177.764 176.117 -0.456 0.000 1.160 142 I CA 1.838 62.793 61.300 -0.575 0.000 1.445 142 I CB -0.526 37.058 38.000 -0.694 0.000 1.086 142 I HN 0.123 nan 8.210 nan 0.000 0.433 143 T N 0.905 115.163 114.554 -0.495 0.000 2.770 143 T HA -0.138 4.212 4.350 -0.000 0.000 0.258 143 T C 1.784 175.947 174.700 -0.896 0.000 1.039 143 T CA 1.611 63.251 62.100 -0.767 0.000 1.143 143 T CB -0.273 68.038 68.868 -0.927 0.000 0.866 143 T HN 0.391 nan 8.240 nan 0.000 0.428 144 K N 0.537 120.532 120.400 -0.675 0.000 2.097 144 K HA -0.297 4.023 4.320 -0.000 0.000 0.214 144 K C 2.071 178.604 176.600 -0.111 0.000 1.052 144 K CA 2.028 58.094 56.287 -0.368 0.000 0.932 144 K CB -0.301 32.155 32.500 -0.073 0.000 0.716 144 K HN 0.607 nan 8.250 nan 0.000 0.455 145 H N -0.582 118.344 119.070 -0.239 0.000 2.326 145 H HA -0.104 4.452 4.556 -0.000 0.000 0.301 145 H C 2.331 177.605 175.328 -0.090 0.000 1.081 145 H CA 1.403 57.377 56.048 -0.124 0.000 1.334 145 H CB 0.017 29.703 29.762 -0.126 0.000 1.385 145 H HN 0.255 nan 8.280 nan 0.000 0.504 146 K N 0.575 120.961 120.400 -0.023 0.000 2.074 146 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 146 K C 1.838 178.540 176.600 0.169 0.000 1.048 146 K CA 1.665 57.960 56.287 0.014 0.000 0.926 146 K CB -0.037 32.420 32.500 -0.071 0.000 0.713 146 K HN 0.265 nan 8.250 nan 0.000 0.444 147 W N 1.319 122.533 121.300 -0.142 0.000 2.467 147 W HA 0.012 4.672 4.660 -0.000 0.000 0.275 147 W C 1.816 178.361 176.519 0.043 0.000 1.239 147 W CA 0.357 57.621 57.345 -0.134 0.000 1.266 147 W CB -0.502 28.663 29.460 -0.491 0.000 1.112 147 W HN 0.269 nan 8.180 nan 0.000 0.576 148 E N -0.182 120.162 120.200 0.240 0.000 2.051 148 E HA -0.194 4.155 4.350 -0.000 0.000 0.189 148 E C 2.095 178.773 176.600 0.130 0.000 0.979 148 E CA 0.903 57.430 56.400 0.211 0.000 0.803 148 E CB -0.260 29.507 29.700 0.112 0.000 0.761 148 E HN 0.202 nan 8.360 nan 0.000 0.451 149 Q N 0.327 120.181 119.800 0.089 0.000 2.119 149 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 149 Q C 1.984 178.027 176.000 0.071 0.000 0.972 149 Q CA 1.221 57.060 55.803 0.060 0.000 0.847 149 Q CB 0.033 28.796 28.738 0.042 0.000 0.903 149 Q HN 0.186 nan 8.270 nan 0.000 0.433 150 A N 0.063 122.941 122.820 0.097 0.000 1.929 150 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 150 A C 1.534 179.166 177.584 0.080 0.000 1.176 150 A CA 1.431 53.519 52.037 0.084 0.000 0.628 150 A CB -0.643 18.417 19.000 0.101 0.000 0.816 150 A HN 0.629 nan 8.150 nan 0.000 0.444 151 G N -0.513 108.357 108.800 0.117 0.000 2.204 151 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.244 151 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.244 151 G C 0.109 175.072 174.900 0.104 0.000 1.062 151 G CA 0.482 45.650 45.100 0.113 0.000 0.798 151 G HN 0.404 nan 8.290 nan 0.000 0.496 152 D N 0.031 120.507 120.400 0.126 0.000 2.312 152 D HA 0.104 4.744 4.640 -0.000 0.000 0.211 152 D C 2.411 178.749 176.300 0.063 0.000 0.964 152 D CA 1.013 55.022 54.000 0.014 0.000 0.877 152 D CB -0.086 40.592 40.800 -0.203 0.000 0.924 152 D HN 0.712 nan 8.370 nan 0.000 0.515 153 A N 0.835 123.778 122.820 0.206 0.000 2.168 153 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 153 A C 1.953 179.559 177.584 0.036 0.000 1.152 153 A CA 0.603 52.713 52.037 0.122 0.000 0.716 153 A CB -0.259 18.746 19.000 0.009 0.000 0.794 153 A HN 0.130 nan 8.150 nan 0.000 0.465 154 E N -0.469 119.755 120.200 0.041 0.000 2.153 154 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 154 E C 2.142 178.757 176.600 0.025 0.000 0.988 154 E CA 0.541 56.956 56.400 0.025 0.000 0.811 154 E CB -0.093 29.622 29.700 0.025 0.000 0.746 154 E HN 0.383 nan 8.360 nan 0.000 0.466 155 R N 0.947 121.456 120.500 0.015 0.000 2.062 155 R HA -0.084 4.255 4.340 -0.000 0.000 0.229 155 R C 1.642 177.972 176.300 0.049 0.000 1.128 155 R CA 1.087 57.195 56.100 0.014 0.000 0.960 155 R CB -0.181 30.098 30.300 -0.035 0.000 0.855 155 R HN 0.277 nan 8.270 nan 0.000 0.432 156 D N -0.150 120.272 120.400 0.036 0.000 2.117 156 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 156 D C 1.957 178.336 176.300 0.131 0.000 0.982 156 D CA 0.792 54.841 54.000 0.082 0.000 0.828 156 D CB -0.130 40.702 40.800 0.054 0.000 0.967 156 D HN 0.188 nan 8.370 nan 0.000 0.464 157 R N 1.110 121.648 120.500 0.062 0.000 2.091 157 R HA -0.126 4.213 4.340 -0.000 0.000 0.238 157 R C 2.254 178.596 176.300 0.070 0.000 1.136 157 R CA 1.484 57.611 56.100 0.044 0.000 0.959 157 R CB -0.110 30.193 30.300 0.005 0.000 0.856 157 R HN 0.072 nan 8.270 nan 0.000 0.437 158 A N -0.149 122.720 122.820 0.082 0.000 1.898 158 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 158 A C 1.998 179.654 177.584 0.121 0.000 1.181 158 A CA 1.293 53.379 52.037 0.081 0.000 0.620 158 A CB -0.787 18.256 19.000 0.071 0.000 0.819 158 A HN 0.642 nan 8.150 nan 0.000 0.442 159 Y N 0.334 120.671 120.300 0.061 0.000 2.184 159 Y HA -0.078 4.472 4.550 -0.000 0.000 0.290 159 Y C 1.897 177.879 175.900 0.137 0.000 1.129 159 Y CA 1.805 59.970 58.100 0.107 0.000 1.144 159 Y CB -0.255 38.276 38.460 0.117 0.000 0.995 159 Y HN 0.189 nan 8.280 nan 0.000 0.513 160 L N 0.088 121.424 121.223 0.188 0.000 2.027 160 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 160 L C 2.444 179.310 176.870 -0.007 0.000 1.074 160 L CA 1.676 56.578 54.840 0.104 0.000 0.745 160 L CB -0.568 41.613 42.059 0.203 0.000 0.898 160 L HN 0.223 nan 8.230 nan 0.000 0.433 161 E N -0.133 120.073 120.200 0.011 0.000 2.110 161 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 161 E C 1.480 178.066 176.600 -0.023 0.000 0.988 161 E CA 0.921 57.318 56.400 -0.004 0.000 0.804 161 E CB -0.014 29.687 29.700 0.002 0.000 0.745 161 E HN 0.552 nan 8.360 nan 0.000 0.458 162 G N -0.412 108.362 108.800 -0.044 0.000 3.441 162 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.195 162 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.195 162 G C 0.987 175.817 174.900 -0.116 0.000 1.633 162 G CA 0.363 45.429 45.100 -0.057 0.000 0.895 162 G HN -0.001 nan 8.290 nan 0.000 0.654 163 T N -0.146 114.349 114.554 -0.098 0.000 2.840 163 T HA -0.367 3.983 4.350 -0.000 0.000 0.255 163 T C 2.244 176.901 174.700 -0.071 0.000 1.037 163 T CA 2.126 64.193 62.100 -0.054 0.000 1.162 163 T CB -0.803 68.117 68.868 0.087 0.000 0.833 163 T HN 0.439 nan 8.240 nan 0.000 0.486 164 c N 0.609 118.957 118.600 -0.420 0.000 2.413 164 c HA -0.082 4.488 4.570 -0.000 0.000 0.276 164 c C 2.762 176.866 174.090 0.023 0.000 1.236 164 c CA 1.168 57.334 56.329 -0.271 0.000 1.735 164 c CB -1.220 41.049 42.510 -0.401 0.000 2.031 164 c HN 0.513 nan 8.230 nan 0.000 0.474 165 V N 0.750 120.660 119.914 -0.006 0.000 2.453 165 V HA -0.164 3.955 4.120 -0.000 0.000 0.247 165 V C 2.302 178.391 176.094 -0.008 0.000 1.048 165 V CA 2.174 64.513 62.300 0.065 0.000 1.049 165 V CB -0.860 31.010 31.823 0.079 0.000 0.672 165 V HN 0.605 nan 8.190 nan 0.000 0.457 166 E N -0.883 119.253 120.200 -0.107 0.000 2.118 166 E HA -0.270 4.079 4.350 -0.000 0.000 0.195 166 E C 1.989 178.382 176.600 -0.345 0.000 0.992 166 E CA 1.874 58.109 56.400 -0.275 0.000 0.804 166 E CB -0.227 29.265 29.700 -0.347 0.000 0.741 166 E HN 0.737 nan 8.360 nan 0.000 0.458 167 W N 0.269 121.438 121.300 -0.218 0.000 2.640 167 W HA 0.045 4.705 4.660 -0.000 0.000 0.268 167 W C 2.007 178.233 176.519 -0.488 0.000 1.263 167 W CA -0.320 56.792 57.345 -0.388 0.000 1.344 167 W CB 0.109 29.432 29.460 -0.229 0.000 1.093 167 W HN 0.095 nan 8.180 nan 0.000 0.603 168 L N 0.923 122.190 121.223 0.074 0.000 2.072 168 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 168 L C 2.440 179.354 176.870 0.074 0.000 1.079 168 L CA 1.838 56.773 54.840 0.157 0.000 0.752 168 L CB -0.882 41.327 42.059 0.250 0.000 0.906 168 L HN -0.079 nan 8.230 nan 0.000 0.436 169 R N -0.894 119.538 120.500 -0.112 0.000 2.120 169 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 169 R C 2.417 178.501 176.300 -0.359 0.000 1.123 169 R CA 1.441 57.224 56.100 -0.529 0.000 0.975 169 R CB -0.069 29.559 30.300 -1.119 0.000 0.866 169 R HN 0.265 nan 8.270 nan 0.000 0.446 170 R N -1.055 119.252 120.500 -0.322 0.000 2.062 170 R HA -0.104 4.236 4.340 -0.000 0.000 0.229 170 R C 1.811 178.069 176.300 -0.069 0.000 1.128 170 R CA 1.628 57.567 56.100 -0.267 0.000 0.960 170 R CB -0.248 29.824 30.300 -0.379 0.000 0.855 170 R HN 0.244 nan 8.270 nan 0.000 0.432 171 Y N -0.078 120.256 120.300 0.057 0.000 2.337 171 Y HA 0.004 4.553 4.550 -0.000 0.000 0.293 171 Y C 1.805 177.519 175.900 -0.309 0.000 1.123 171 Y CA 0.546 58.640 58.100 -0.011 0.000 1.201 171 Y CB -0.320 38.139 38.460 -0.001 0.000 1.011 171 Y HN 0.005 nan 8.280 nan 0.000 0.545 172 L N -0.692 120.485 121.223 -0.077 0.000 2.291 172 L HA -0.171 4.169 4.340 -0.000 0.000 0.214 172 L C 2.334 179.088 176.870 -0.192 0.000 1.120 172 L CA 0.960 55.683 54.840 -0.195 0.000 0.799 172 L CB -0.312 41.670 42.059 -0.128 0.000 0.925 172 L HN 0.190 nan 8.230 nan 0.000 0.446 173 Q N -0.400 119.316 119.800 -0.139 0.000 1.984 173 Q HA -0.159 4.181 4.340 -0.000 0.000 0.196 173 Q C 2.165 178.083 176.000 -0.138 0.000 0.975 173 Q CA 1.159 56.891 55.803 -0.118 0.000 0.827 173 Q CB -0.034 28.641 28.738 -0.105 0.000 0.894 173 Q HN 0.177 nan 8.270 nan 0.000 0.438 174 L N -0.263 120.907 121.223 -0.088 0.000 2.034 174 L HA -0.163 4.176 4.340 -0.000 0.000 0.217 174 L C 1.475 178.220 176.870 -0.209 0.000 1.077 174 L CA 2.239 57.071 54.840 -0.013 0.000 0.769 174 L CB -1.056 41.151 42.059 0.248 0.000 0.890 174 L HN 0.348 nan 8.230 nan 0.000 0.435 175 G N -2.125 106.231 108.800 -0.740 0.000 4.649 175 G HA2 0.140 4.099 3.960 -0.000 0.000 0.312 175 G HA3 0.140 4.099 3.960 -0.000 0.000 0.312 175 G C 0.625 175.113 174.900 -0.686 0.000 1.403 175 G CA -0.158 44.186 45.100 -1.259 0.000 1.248 175 G HN 0.302 nan 8.290 nan 0.000 0.581 176 N N 0.448 118.938 118.700 -0.350 0.000 2.373 176 N HA 0.126 4.866 4.740 -0.000 0.000 0.181 176 N C 2.080 177.515 175.510 -0.125 0.000 1.082 176 N CA 0.891 53.822 53.050 -0.198 0.000 0.885 176 N CB 0.324 38.739 38.487 -0.119 0.000 0.977 176 N HN 0.275 nan 8.380 nan 0.000 0.462 177 A N -1.229 121.519 122.820 -0.120 0.000 2.220 177 A HA 0.134 4.454 4.320 -0.000 0.000 0.211 177 A C 1.845 179.411 177.584 -0.031 0.000 1.176 177 A CA 1.198 53.206 52.037 -0.049 0.000 0.834 177 A CB -0.222 18.767 19.000 -0.018 0.000 0.868 177 A HN 0.416 nan 8.150 nan 0.000 0.488 178 T N -3.779 110.743 114.554 -0.055 0.000 3.105 178 T HA 0.227 4.577 4.350 -0.000 0.000 0.257 178 T C 0.283 174.969 174.700 -0.024 0.000 0.949 178 T CA -0.173 61.923 62.100 -0.006 0.000 0.959 178 T CB -0.664 68.246 68.868 0.070 0.000 1.205 178 T HN -0.003 nan 8.240 nan 0.000 0.496 179 L N 4.049 125.228 121.223 -0.074 0.000 2.806 179 L HA 0.177 4.516 4.340 -0.000 0.000 0.282 179 L C -2.237 174.593 176.870 -0.066 0.000 1.166 179 L CA -0.474 54.326 54.840 -0.066 0.000 0.969 179 L CB -0.296 41.683 42.059 -0.133 0.000 1.304 179 L HN 0.214 nan 8.230 nan 0.000 0.474 180 P HA 0.005 nan 4.420 nan 0.000 0.260 180 P C -0.576 176.699 177.300 -0.041 0.000 1.185 180 P CA 0.326 63.275 63.100 -0.251 0.000 0.763 180 P CB 0.327 31.582 31.700 -0.742 0.000 0.776 181 R N 1.449 122.018 120.500 0.116 0.000 2.543 181 R HA 0.318 4.658 4.340 -0.000 0.000 0.268 181 R C 0.533 177.058 176.300 0.376 0.000 1.067 181 R CA -0.610 55.635 56.100 0.243 0.000 1.142 181 R CB 0.229 30.619 30.300 0.151 0.000 1.110 181 R HN 0.304 nan 8.270 nan 0.000 0.549 182 T N 0.932 115.687 114.554 0.335 0.000 2.866 182 T HA -0.081 4.268 4.350 -0.000 0.000 0.293 182 T C -0.499 174.370 174.700 0.281 0.000 1.005 182 T CA 0.371 62.650 62.100 0.298 0.000 1.162 182 T CB -0.221 68.731 68.868 0.140 0.000 0.968 182 T HN 0.575 nan 8.240 nan 0.000 0.530 183 D N 2.992 123.604 120.400 0.353 0.000 2.879 183 D HA 0.387 5.027 4.640 -0.000 0.000 0.236 183 D C -0.856 175.609 176.300 0.274 0.000 1.171 183 D CA -0.586 53.581 54.000 0.279 0.000 0.868 183 D CB 1.781 42.738 40.800 0.262 0.000 1.598 183 D HN 0.426 nan 8.370 nan 0.000 0.497 184 S N 3.907 119.719 115.700 0.187 0.000 2.565 184 S HA 0.509 4.979 4.470 -0.000 0.000 0.274 184 S C -2.274 172.367 174.600 0.068 0.000 1.309 184 S CA -1.073 57.204 58.200 0.128 0.000 1.043 184 S CB 1.055 64.321 63.200 0.109 0.000 0.939 184 S HN 0.461 nan 8.310 nan 0.000 0.504 185 P HA 0.227 nan 4.420 nan 0.000 0.275 185 P C -1.070 176.264 177.300 0.056 0.000 1.227 185 P CA -0.562 62.537 63.100 -0.001 0.000 0.781 185 P CB 0.500 32.019 31.700 -0.302 0.000 0.906 186 K N 1.906 122.385 120.400 0.133 0.000 2.240 186 K HA 0.647 4.967 4.320 -0.000 0.000 0.271 186 K C -0.158 176.547 176.600 0.176 0.000 1.018 186 K CA -0.591 55.770 56.287 0.123 0.000 0.874 186 K CB 1.759 34.329 32.500 0.116 0.000 1.098 186 K HN 0.497 nan 8.250 nan 0.000 0.458 187 A N 4.030 126.938 122.820 0.147 0.000 2.355 187 A HA 0.653 4.973 4.320 -0.000 0.000 0.317 187 A C -0.749 176.981 177.584 0.244 0.000 1.094 187 A CA -0.671 51.473 52.037 0.178 0.000 0.764 187 A CB 0.925 19.955 19.000 0.050 0.000 1.230 187 A HN 0.926 nan 8.150 nan 0.000 0.448 188 H N -0.595 118.577 119.070 0.169 0.000 2.990 188 H HA 0.710 5.266 4.556 -0.000 0.000 0.343 188 H C -2.155 173.349 175.328 0.294 0.000 1.270 188 H CA -1.207 54.947 56.048 0.176 0.000 1.118 188 H CB 1.197 31.038 29.762 0.132 0.000 1.861 188 H HN 0.459 nan 8.280 nan 0.000 0.544 189 V N 2.349 122.405 119.914 0.235 0.000 2.325 189 V HA 0.248 4.367 4.120 -0.000 0.000 0.280 189 V C 0.586 176.917 176.094 0.395 0.000 1.016 189 V CA -0.503 61.967 62.300 0.284 0.000 0.818 189 V CB 0.582 32.639 31.823 0.390 0.000 1.019 189 V HN 0.974 nan 8.190 nan 0.000 0.434 190 T N 2.340 117.041 114.554 0.245 0.000 2.828 190 T HA 0.660 5.009 4.350 -0.000 0.000 0.290 190 T C -0.076 174.341 174.700 -0.472 0.000 1.019 190 T CA -0.718 61.392 62.100 0.016 0.000 1.031 190 T CB 1.414 70.325 68.868 0.072 0.000 1.001 190 T HN 0.853 nan 8.240 nan 0.000 0.531 191 R N 0.139 120.104 120.500 -0.893 0.000 2.686 191 R HA 0.513 4.853 4.340 -0.000 0.000 0.283 191 R C -1.613 174.154 176.300 -0.889 0.000 0.978 191 R CA -0.974 54.541 56.100 -0.975 0.000 0.897 191 R CB 1.395 30.981 30.300 -1.190 0.000 1.192 191 R HN 0.774 nan 8.270 nan 0.000 0.457 192 H N 1.672 120.591 119.070 -0.252 0.000 3.013 192 H HA 0.221 4.777 4.556 -0.000 0.000 0.326 192 H C -0.793 174.441 175.328 -0.156 0.000 0.973 192 H CA -0.890 55.057 56.048 -0.169 0.000 1.369 192 H CB 2.128 31.805 29.762 -0.141 0.000 1.598 192 H HN 0.618 nan 8.280 nan 0.000 0.518 193 S N 3.665 119.348 115.700 -0.028 0.000 2.898 193 S HA -0.009 4.460 4.470 -0.000 0.000 0.324 193 S C 1.056 175.634 174.600 -0.036 0.000 1.171 193 S CA -0.098 58.071 58.200 -0.052 0.000 1.288 193 S CB -0.314 62.861 63.200 -0.041 0.000 1.490 193 S HN 0.424 nan 8.310 nan 0.000 0.570 194 R N 3.229 123.700 120.500 -0.049 0.000 2.491 194 R HA 0.170 4.510 4.340 -0.000 0.000 0.283 194 R C -2.792 173.484 176.300 -0.041 0.000 1.072 194 R CA -1.464 54.608 56.100 -0.045 0.000 1.048 194 R CB -0.048 30.217 30.300 -0.060 0.000 0.983 194 R HN 0.141 nan 8.270 nan 0.000 0.450 195 P HA -0.088 nan 4.420 nan 0.000 0.261 195 P C -0.961 176.323 177.300 -0.027 0.000 1.173 195 P CA 0.828 63.912 63.100 -0.026 0.000 0.760 195 P CB 0.305 31.991 31.700 -0.022 0.000 0.783 196 E N 3.858 124.044 120.200 -0.023 0.000 4.670 196 E HA -0.153 4.197 4.350 -0.000 0.000 0.176 196 E C 0.214 176.800 176.600 -0.024 0.000 1.332 196 E CA 0.783 57.170 56.400 -0.021 0.000 1.078 196 E CB -1.601 28.087 29.700 -0.019 0.000 1.040 196 E HN 0.908 nan 8.360 nan 0.000 0.376 197 D N 1.188 121.576 120.400 -0.021 0.000 2.860 197 D HA -0.295 4.345 4.640 -0.000 0.000 0.229 197 D C -0.731 175.552 176.300 -0.028 0.000 1.169 197 D CA 2.160 56.149 54.000 -0.019 0.000 0.737 197 D CB -1.021 39.773 40.800 -0.010 0.000 1.080 197 D HN 0.636 nan 8.370 nan 0.000 0.424 198 K N -1.266 119.107 120.400 -0.045 0.000 2.565 198 K HA 0.585 4.905 4.320 -0.000 0.000 0.251 198 K C -0.775 175.766 176.600 -0.097 0.000 0.956 198 K CA -1.104 55.142 56.287 -0.069 0.000 0.809 198 K CB 2.400 34.857 32.500 -0.073 0.000 1.267 198 K HN -0.058 nan 8.250 nan 0.000 0.438 199 V N 1.973 121.809 119.914 -0.130 0.000 2.686 199 V HA 0.275 4.395 4.120 -0.000 0.000 0.295 199 V C -0.535 175.424 176.094 -0.225 0.000 1.057 199 V CA 0.088 62.284 62.300 -0.174 0.000 1.012 199 V CB 1.682 33.375 31.823 -0.218 0.000 1.006 199 V HN 0.892 nan 8.190 nan 0.000 0.477 200 T N 8.007 122.437 114.554 -0.207 0.000 2.811 200 T HA 0.411 4.760 4.350 -0.000 0.000 0.309 200 T C -0.152 174.370 174.700 -0.296 0.000 1.005 200 T CA -0.026 61.944 62.100 -0.216 0.000 0.955 200 T CB -0.134 68.679 68.868 -0.093 0.000 0.970 200 T HN 0.452 nan 8.240 nan 0.000 0.496 201 L N 4.398 125.380 121.223 -0.402 0.000 2.325 201 L HA 0.428 4.768 4.340 -0.000 0.000 0.284 201 L C 0.766 177.493 176.870 -0.239 0.000 1.089 201 L CA -0.278 54.330 54.840 -0.387 0.000 0.836 201 L CB 0.348 42.106 42.059 -0.501 0.000 1.184 201 L HN 0.360 nan 8.230 nan 0.000 0.444 202 R N 3.126 123.592 120.500 -0.056 0.000 2.532 202 R HA 0.552 4.892 4.340 -0.000 0.000 0.295 202 R C -1.207 175.228 176.300 0.225 0.000 0.968 202 R CA -0.505 55.637 56.100 0.069 0.000 0.916 202 R CB 1.654 31.915 30.300 -0.065 0.000 1.124 202 R HN 0.704 nan 8.270 nan 0.000 0.463 203 c N 5.703 124.459 118.600 0.259 0.000 2.369 203 c HA 0.666 5.236 4.570 -0.000 0.000 0.322 203 c C -1.309 172.751 174.090 -0.050 0.000 1.258 203 c CA -0.682 55.734 56.329 0.146 0.000 1.487 203 c CB -0.263 42.247 42.510 0.000 0.000 2.165 203 c HN 0.923 nan 8.230 nan 0.000 0.483 204 W N 3.648 124.907 121.300 -0.069 0.000 2.655 204 W HA 0.723 5.383 4.660 -0.000 0.000 0.358 204 W C -0.122 176.441 176.519 0.074 0.000 1.100 204 W CA -0.317 57.039 57.345 0.018 0.000 1.195 204 W CB 1.990 31.347 29.460 -0.172 0.000 1.403 204 W HN 0.978 nan 8.180 nan 0.000 0.589 205 A N 2.535 125.648 122.820 0.489 0.000 2.456 205 A HA 0.799 5.118 4.320 -0.000 0.000 0.288 205 A C -1.857 176.048 177.584 0.535 0.000 1.042 205 A CA -0.581 51.663 52.037 0.347 0.000 0.738 205 A CB 0.520 19.585 19.000 0.109 0.000 1.266 205 A HN 0.610 nan 8.150 nan 0.000 0.407 206 L N 1.341 122.841 121.223 0.462 0.000 2.464 206 L HA 0.750 5.089 4.340 -0.000 0.000 0.266 206 L C 0.716 177.775 176.870 0.316 0.000 0.965 206 L CA -0.147 54.937 54.840 0.407 0.000 0.833 206 L CB 2.314 44.550 42.059 0.294 0.000 1.296 206 L HN 1.626 nan 8.230 nan 0.000 0.405 207 G N 2.401 111.334 108.800 0.221 0.000 2.370 207 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.268 207 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.268 207 G C -0.686 174.343 174.900 0.216 0.000 1.122 207 G CA 0.212 45.395 45.100 0.139 0.000 0.963 207 G HN 0.644 nan 8.290 nan 0.000 0.500 208 F N -1.574 118.464 119.950 0.148 0.000 2.654 208 F HA 0.953 5.480 4.527 -0.000 0.000 0.334 208 F C -0.525 175.492 175.800 0.362 0.000 1.078 208 F CA -2.628 55.433 58.000 0.101 0.000 0.986 208 F CB 1.562 40.411 39.000 -0.252 0.000 1.362 208 F HN 0.445 nan 8.300 nan 0.000 0.498 209 Y N 1.053 121.608 120.300 0.424 0.000 2.457 209 Y HA 0.424 4.974 4.550 -0.000 0.000 0.322 209 Y C -3.126 173.023 175.900 0.414 0.000 1.218 209 Y CA -2.164 56.152 58.100 0.361 0.000 1.116 209 Y CB 1.783 40.408 38.460 0.276 0.000 1.335 209 Y HN 0.538 nan 8.280 nan 0.000 0.452 210 P HA 0.248 nan 4.420 nan 0.000 0.275 210 P C 0.051 177.291 177.300 -0.099 0.000 1.266 210 P CA 0.477 63.223 63.100 -0.590 0.000 0.793 210 P CB 0.931 32.262 31.700 -0.616 0.000 1.074 211 A N -0.196 122.291 122.820 -0.555 0.000 2.186 211 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 211 A C 0.555 178.144 177.584 0.008 0.000 1.159 211 A CA 1.135 52.824 52.037 -0.580 0.000 0.680 211 A CB -1.502 16.764 19.000 -1.222 0.000 0.787 211 A HN 0.511 nan 8.150 nan 0.000 0.467 212 D N -0.050 120.332 120.400 -0.029 0.000 2.348 212 D HA 0.442 5.082 4.640 -0.000 0.000 0.259 212 D C -0.415 175.910 176.300 0.042 0.000 1.296 212 D CA 0.573 54.560 54.000 -0.022 0.000 0.931 212 D CB 0.309 41.050 40.800 -0.099 0.000 1.067 212 D HN 0.442 nan 8.370 nan 0.000 0.503 213 I N 1.099 121.697 120.570 0.046 0.000 2.934 213 I HA 0.451 4.621 4.170 -0.000 0.000 0.306 213 I C -0.997 175.117 176.117 -0.004 0.000 1.110 213 I CA -0.546 60.754 61.300 -0.001 0.000 1.019 213 I CB 2.121 39.969 38.000 -0.253 0.000 1.227 213 I HN 0.079 nan 8.210 nan 0.000 0.434 214 T N 6.646 121.219 114.554 0.031 0.000 2.847 214 T HA 0.506 4.855 4.350 -0.000 0.000 0.291 214 T C -0.592 174.171 174.700 0.106 0.000 0.998 214 T CA -0.428 61.709 62.100 0.063 0.000 0.967 214 T CB 1.007 69.906 68.868 0.051 0.000 0.954 214 T HN 0.281 nan 8.240 nan 0.000 0.441 215 L N 4.097 125.348 121.223 0.046 0.000 2.296 215 L HA 0.726 5.066 4.340 -0.000 0.000 0.286 215 L C 0.463 177.363 176.870 0.049 0.000 1.023 215 L CA -0.710 54.140 54.840 0.017 0.000 0.812 215 L CB 1.613 43.656 42.059 -0.026 0.000 1.223 215 L HN 0.798 nan 8.230 nan 0.000 0.421 216 T N -1.770 112.817 114.554 0.055 0.000 2.903 216 T HA 0.532 4.882 4.350 -0.000 0.000 0.299 216 T C -1.314 173.419 174.700 0.055 0.000 1.093 216 T CA -0.717 61.446 62.100 0.106 0.000 1.002 216 T CB 1.484 70.440 68.868 0.146 0.000 1.127 216 T HN 0.385 nan 8.240 nan 0.000 0.488 217 W N 1.093 122.492 121.300 0.165 0.000 2.551 217 W HA 0.603 5.263 4.660 -0.001 0.000 0.330 217 W C 0.139 176.778 176.519 0.201 0.000 1.063 217 W CA -0.538 56.929 57.345 0.204 0.000 1.222 217 W CB 1.889 31.447 29.460 0.164 0.000 1.349 217 W HN 0.648 nan 8.180 nan 0.000 0.536 218 Q N 2.715 122.840 119.800 0.542 0.000 2.394 218 Q HA 0.528 4.868 4.340 -0.000 0.000 0.273 218 Q C -1.539 174.674 176.000 0.354 0.000 1.089 218 Q CA -1.479 54.529 55.803 0.342 0.000 0.812 218 Q CB 2.961 31.819 28.738 0.200 0.000 1.353 218 Q HN 0.345 nan 8.270 nan 0.000 0.438 219 L N 2.802 124.133 121.223 0.179 0.000 2.298 219 L HA 0.411 4.751 4.340 -0.000 0.000 0.284 219 L C -0.394 176.455 176.870 -0.034 0.000 1.013 219 L CA 0.179 54.990 54.840 -0.048 0.000 0.824 219 L CB 0.662 42.641 42.059 -0.133 0.000 1.221 219 L HN 0.651 nan 8.230 nan 0.000 0.418 220 N N 4.395 123.083 118.700 -0.020 0.000 2.740 220 N HA -0.206 4.533 4.740 -0.000 0.000 0.248 220 N C 0.971 176.508 175.510 0.045 0.000 1.062 220 N CA 1.224 54.287 53.050 0.021 0.000 0.704 220 N CB -0.932 37.529 38.487 -0.045 0.000 0.968 220 N HN 1.285 nan 8.380 nan 0.000 0.547 221 G N -1.593 107.258 108.800 0.085 0.000 2.284 221 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.247 221 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.247 221 G C 0.014 174.936 174.900 0.038 0.000 1.012 221 G CA 0.906 46.053 45.100 0.079 0.000 0.618 221 G HN 0.475 nan 8.290 nan 0.000 0.521 222 E N 0.722 120.941 120.200 0.032 0.000 2.281 222 E HA 0.497 4.847 4.350 -0.000 0.000 0.257 222 E C 0.182 176.801 176.600 0.032 0.000 0.971 222 E CA -0.796 55.612 56.400 0.015 0.000 0.839 222 E CB 0.838 30.543 29.700 0.009 0.000 1.238 222 E HN 0.487 nan 8.360 nan 0.000 0.412 223 E N 0.380 120.593 120.200 0.022 0.000 2.508 223 E HA -0.067 4.283 4.350 -0.000 0.000 0.266 223 E C -0.324 176.320 176.600 0.073 0.000 1.010 223 E CA 0.098 56.522 56.400 0.041 0.000 0.955 223 E CB 0.278 29.992 29.700 0.023 0.000 0.946 223 E HN 0.051 nan 8.360 nan 0.000 0.454 224 L N 2.029 123.317 121.223 0.109 0.000 2.395 224 L HA 0.202 4.542 4.340 -0.000 0.000 0.269 224 L C 0.453 177.376 176.870 0.088 0.000 1.133 224 L CA 0.726 55.645 54.840 0.133 0.000 0.812 224 L CB 1.360 43.535 42.059 0.193 0.000 1.125 224 L HN 0.602 nan 8.230 nan 0.000 0.452 225 T N 2.520 117.123 114.554 0.082 0.000 3.604 225 T HA 0.225 4.575 4.350 -0.000 0.000 0.305 225 T C 0.247 174.978 174.700 0.050 0.000 0.978 225 T CA -0.390 61.742 62.100 0.054 0.000 0.999 225 T CB 0.221 69.113 68.868 0.040 0.000 1.204 225 T HN 0.659 nan 8.240 nan 0.000 0.476 226 Q N 0.723 120.559 119.800 0.060 0.000 3.078 226 Q HA 0.577 4.916 4.340 -0.000 0.000 0.209 226 Q C -0.782 175.233 176.000 0.024 0.000 1.169 226 Q CA -0.841 54.983 55.803 0.036 0.000 0.335 226 Q CB 0.751 29.507 28.738 0.030 0.000 5.772 226 Q HN 0.157 nan 8.270 nan 0.000 0.311 227 D N -0.028 120.375 120.400 0.005 0.000 2.579 227 D HA 0.535 5.175 4.640 -0.000 0.000 0.257 227 D C -0.896 175.403 176.300 -0.002 0.000 1.176 227 D CA -0.476 53.529 54.000 0.008 0.000 0.914 227 D CB 2.388 43.189 40.800 0.002 0.000 1.431 227 D HN 0.482 nan 8.370 nan 0.000 0.454 228 M N -1.320 118.294 119.600 0.023 0.000 2.365 228 M HA 0.452 4.932 4.480 -0.000 0.000 0.287 228 M C -1.371 174.961 176.300 0.054 0.000 1.154 228 M CA -0.803 54.520 55.300 0.038 0.000 0.941 228 M CB 2.765 35.425 32.600 0.100 0.000 1.704 228 M HN -0.041 nan 8.290 nan 0.000 0.479 229 E N 2.415 122.666 120.200 0.086 0.000 2.360 229 E HA 0.439 4.789 4.350 -0.000 0.000 0.269 229 E C -1.371 175.200 176.600 -0.049 0.000 1.022 229 E CA -0.444 55.996 56.400 0.066 0.000 0.887 229 E CB 1.546 31.389 29.700 0.238 0.000 0.990 229 E HN 0.586 nan 8.360 nan 0.000 0.426 230 L N 4.284 125.387 121.223 -0.200 0.000 2.529 230 L HA 0.173 4.513 4.340 -0.000 0.000 0.258 230 L C -0.933 175.702 176.870 -0.391 0.000 1.032 230 L CA -0.757 53.913 54.840 -0.284 0.000 0.899 230 L CB 1.456 43.447 42.059 -0.113 0.000 1.174 230 L HN 0.374 nan 8.230 nan 0.000 0.458 231 V N 0.749 120.235 119.914 -0.713 0.000 2.649 231 V HA 0.511 4.631 4.120 -0.000 0.000 0.292 231 V C 0.608 176.509 176.094 -0.322 0.000 1.055 231 V CA -0.527 61.443 62.300 -0.551 0.000 1.023 231 V CB 1.132 32.496 31.823 -0.764 0.000 0.992 231 V HN 0.688 nan 8.190 nan 0.000 0.480 232 E N 2.508 122.607 120.200 -0.169 0.000 2.418 232 E HA 0.135 4.485 4.350 -0.000 0.000 0.261 232 E C 0.321 176.916 176.600 -0.009 0.000 1.070 232 E CA 0.210 56.568 56.400 -0.071 0.000 0.931 232 E CB 0.936 30.617 29.700 -0.031 0.000 0.954 232 E HN 0.937 nan 8.360 nan 0.000 0.439 233 T N 4.256 118.848 114.554 0.064 0.000 2.933 233 T HA 0.048 4.397 4.350 -0.000 0.000 0.306 233 T C 0.532 175.368 174.700 0.226 0.000 1.045 233 T CA 0.420 62.632 62.100 0.187 0.000 1.143 233 T CB 0.124 69.117 68.868 0.208 0.000 1.003 233 T HN 0.356 nan 8.240 nan 0.000 0.540 234 R N 2.651 123.318 120.500 0.277 0.000 2.725 234 R HA 0.509 4.849 4.340 -0.000 0.000 0.277 234 R C -3.375 172.983 176.300 0.096 0.000 0.987 234 R CA -2.518 53.698 56.100 0.194 0.000 0.901 234 R CB 1.474 31.841 30.300 0.113 0.000 1.207 234 R HN 0.270 nan 8.270 nan 0.000 0.463 235 P HA 0.076 nan 4.420 nan 0.000 0.276 235 P C 0.236 177.383 177.300 -0.255 0.000 1.253 235 P CA 0.027 62.857 63.100 -0.449 0.000 0.766 235 P CB 1.539 33.044 31.700 -0.325 0.000 0.845 236 A N 4.016 126.657 122.820 -0.297 0.000 1.898 236 A HA 0.142 4.462 4.320 -0.000 0.000 0.216 236 A C 1.764 179.268 177.584 -0.135 0.000 1.181 236 A CA 2.164 54.112 52.037 -0.148 0.000 0.620 236 A CB -1.296 17.628 19.000 -0.126 0.000 0.819 236 A HN 0.657 nan 8.150 nan 0.000 0.442 237 G N -0.567 108.118 108.800 -0.191 0.000 2.481 237 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.200 237 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.200 237 G C 0.540 175.369 174.900 -0.118 0.000 1.012 237 G CA 0.827 45.846 45.100 -0.135 0.000 0.676 237 G HN 0.722 nan 8.290 nan 0.000 0.488 238 D N 0.854 121.186 120.400 -0.113 0.000 2.363 238 D HA 0.417 5.057 4.640 -0.000 0.000 0.226 238 D C 1.823 178.061 176.300 -0.103 0.000 1.020 238 D CA 1.257 55.206 54.000 -0.084 0.000 0.892 238 D CB -0.210 40.555 40.800 -0.058 0.000 0.900 238 D HN 1.712 nan 8.370 nan 0.000 0.531 239 G N -0.826 107.875 108.800 -0.165 0.000 2.255 239 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.196 239 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.196 239 G C 0.519 175.298 174.900 -0.201 0.000 0.998 239 G CA 0.157 45.146 45.100 -0.186 0.000 0.656 239 G HN 0.729 nan 8.290 nan 0.000 0.490 240 T N -1.290 113.146 114.554 -0.197 0.000 2.889 240 T HA 0.849 5.199 4.350 -0.000 0.000 0.278 240 T C -0.267 174.203 174.700 -0.384 0.000 0.995 240 T CA -0.793 61.264 62.100 -0.072 0.000 0.966 240 T CB 2.251 71.108 68.868 -0.019 0.000 1.237 240 T HN 0.379 nan 8.240 nan 0.000 0.591 241 F N -0.489 119.159 119.950 -0.502 0.000 2.664 241 F HA 0.641 5.168 4.527 -0.000 0.000 0.329 241 F C -0.133 175.333 175.800 -0.558 0.000 1.090 241 F CA -1.027 56.619 58.000 -0.589 0.000 0.978 241 F CB 2.315 40.880 39.000 -0.726 0.000 1.378 241 F HN 0.543 nan 8.300 nan 0.000 0.495 242 Q N 1.156 121.016 119.800 0.099 0.000 2.289 242 Q HA 0.500 4.840 4.340 -0.000 0.000 0.270 242 Q C -1.449 174.805 176.000 0.423 0.000 1.038 242 Q CA -1.052 54.969 55.803 0.364 0.000 0.812 242 Q CB 3.516 32.455 28.738 0.334 0.000 1.300 242 Q HN 0.520 nan 8.270 nan 0.000 0.427 243 K N 2.701 123.389 120.400 0.481 0.000 2.498 243 K HA 0.575 4.895 4.320 -0.000 0.000 0.254 243 K C -1.736 174.957 176.600 0.155 0.000 0.933 243 K CA -0.626 55.791 56.287 0.218 0.000 0.806 243 K CB 1.844 34.458 32.500 0.190 0.000 1.301 243 K HN 0.680 nan 8.250 nan 0.000 0.432 244 W N 1.554 122.756 121.300 -0.165 0.000 2.864 244 W HA 0.827 5.487 4.660 -0.000 0.000 0.343 244 W C -1.744 174.649 176.519 -0.210 0.000 1.109 244 W CA -1.177 55.925 57.345 -0.404 0.000 1.192 244 W CB 1.281 30.052 29.460 -1.148 0.000 1.426 244 W HN 0.663 nan 8.180 nan 0.000 0.529 245 A N 2.152 125.126 122.820 0.255 0.000 2.393 245 A HA 0.691 5.011 4.320 -0.000 0.000 0.306 245 A C -0.943 177.013 177.584 0.620 0.000 1.050 245 A CA -0.556 51.688 52.037 0.344 0.000 0.724 245 A CB 1.621 20.768 19.000 0.246 0.000 1.248 245 A HN 0.915 nan 8.150 nan 0.000 0.424 246 S N 1.348 117.342 115.700 0.489 0.000 2.672 246 S HA 0.659 5.129 4.470 -0.000 0.000 0.291 246 S C -1.085 173.446 174.600 -0.115 0.000 1.145 246 S CA -0.592 57.730 58.200 0.203 0.000 1.013 246 S CB 1.218 64.536 63.200 0.196 0.000 1.017 246 S HN 1.634 nan 8.310 nan 0.000 0.487 247 V N 3.750 123.291 119.914 -0.622 0.000 2.769 247 V HA 0.728 4.848 4.120 -0.000 0.000 0.312 247 V C -0.814 174.941 176.094 -0.564 0.000 1.058 247 V CA -0.644 61.291 62.300 -0.608 0.000 0.952 247 V CB 2.048 33.369 31.823 -0.837 0.000 1.019 247 V HN 0.905 nan 8.190 nan 0.000 0.445 248 V N 6.569 126.244 119.914 -0.398 0.000 2.370 248 V HA 0.567 4.686 4.120 -0.000 0.000 0.283 248 V C -0.098 175.761 176.094 -0.392 0.000 1.023 248 V CA -0.184 61.913 62.300 -0.338 0.000 0.857 248 V CB 1.443 33.150 31.823 -0.193 0.000 0.985 248 V HN 0.827 nan 8.190 nan 0.000 0.443 249 V N 4.344 123.994 119.914 -0.440 0.000 3.001 249 V HA 0.822 4.941 4.120 -0.000 0.000 0.314 249 V C -2.700 173.282 176.094 -0.186 0.000 1.099 249 V CA -2.614 59.426 62.300 -0.433 0.000 0.989 249 V CB 2.537 33.849 31.823 -0.851 0.000 1.040 249 V HN 0.643 nan 8.190 nan 0.000 0.434 250 P HA 0.251 nan 4.420 nan 0.000 0.274 250 P C -0.125 177.181 177.300 0.010 0.000 1.231 250 P CA -0.324 62.773 63.100 -0.005 0.000 0.790 250 P CB 0.824 32.553 31.700 0.049 0.000 0.951 251 L N 1.573 122.797 121.223 0.001 0.000 2.490 251 L HA 0.129 4.469 4.340 -0.000 0.000 0.274 251 L C 1.713 178.615 176.870 0.054 0.000 1.201 251 L CA 1.569 56.415 54.840 0.009 0.000 0.869 251 L CB -0.507 41.553 42.059 0.001 0.000 1.123 251 L HN 0.868 nan 8.230 nan 0.000 0.484 252 G N 2.996 111.837 108.800 0.068 0.000 2.320 252 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.242 252 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.242 252 G C 0.751 175.739 174.900 0.148 0.000 1.033 252 G CA 0.294 45.454 45.100 0.099 0.000 0.620 252 G HN 0.550 nan 8.290 nan 0.000 0.517 253 K N 1.177 121.701 120.400 0.206 0.000 2.577 253 K HA 0.464 4.784 4.320 -0.000 0.000 0.210 253 K C 1.519 178.361 176.600 0.402 0.000 1.048 253 K CA 0.379 56.895 56.287 0.382 0.000 1.188 253 K CB 0.258 33.014 32.500 0.427 0.000 0.910 253 K HN 0.571 nan 8.250 nan 0.000 0.483 254 E N 0.314 120.649 120.200 0.226 0.000 2.274 254 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 254 E C 1.535 178.286 176.600 0.252 0.000 0.996 254 E CA 0.705 57.252 56.400 0.245 0.000 0.840 254 E CB 0.056 29.850 29.700 0.156 0.000 0.772 254 E HN 0.412 nan 8.360 nan 0.000 0.491 255 Q N -0.004 119.805 119.800 0.015 0.000 2.364 255 Q HA -0.155 4.184 4.340 -0.000 0.000 0.207 255 Q C 0.770 176.659 176.000 -0.186 0.000 0.970 255 Q CA 1.070 56.793 55.803 -0.134 0.000 0.888 255 Q CB -0.219 28.312 28.738 -0.344 0.000 0.951 255 Q HN 0.426 nan 8.270 nan 0.000 0.469 256 Y N -0.415 119.949 120.300 0.107 0.000 2.490 256 Y HA 0.190 4.739 4.550 -0.000 0.000 0.281 256 Y C -0.243 175.556 175.900 -0.169 0.000 1.174 256 Y CA -0.192 57.862 58.100 -0.076 0.000 1.295 256 Y CB 0.123 38.449 38.460 -0.223 0.000 1.062 256 Y HN 0.038 nan 8.280 nan 0.000 0.522 257 Y N 0.076 120.540 120.300 0.274 0.000 2.328 257 Y HA 0.460 5.010 4.550 -0.000 0.000 0.336 257 Y C 0.171 176.377 175.900 0.509 0.000 0.960 257 Y CA -1.507 56.811 58.100 0.362 0.000 1.134 257 Y CB 1.458 40.049 38.460 0.219 0.000 1.166 257 Y HN -0.151 nan 8.280 nan 0.000 0.464 258 T N -0.284 114.623 114.554 0.589 0.000 2.812 258 T HA 0.382 4.731 4.350 -0.000 0.000 0.282 258 T C -0.295 174.385 174.700 -0.033 0.000 0.990 258 T CA -0.795 61.459 62.100 0.256 0.000 0.960 258 T CB 0.806 69.728 68.868 0.091 0.000 0.948 258 T HN 0.776 nan 8.240 nan 0.000 0.438 259 c N 3.405 121.563 118.600 -0.737 0.000 2.657 259 c HA 0.485 5.055 4.570 -0.000 0.000 0.404 259 c C -0.249 173.451 174.090 -0.650 0.000 1.291 259 c CA 0.130 55.801 56.329 -1.097 0.000 2.218 259 c CB -0.961 40.812 42.510 -1.228 0.000 2.687 259 c HN 1.049 nan 8.230 nan 0.000 0.634 260 H N 2.205 121.036 119.070 -0.398 0.000 3.108 260 H HA 0.418 4.973 4.556 -0.000 0.000 0.301 260 H C -0.382 174.759 175.328 -0.312 0.000 1.139 260 H CA -0.337 55.530 56.048 -0.301 0.000 1.552 260 H CB 1.227 30.928 29.762 -0.101 0.000 1.663 260 H HN 0.523 nan 8.280 nan 0.000 0.517 261 V N 3.437 123.158 119.914 -0.322 0.000 2.686 261 V HA 0.239 4.359 4.120 -0.000 0.000 0.295 261 V C -0.543 175.320 176.094 -0.386 0.000 1.057 261 V CA -0.316 61.843 62.300 -0.235 0.000 1.012 261 V CB 0.646 32.352 31.823 -0.196 0.000 1.006 261 V HN 0.662 nan 8.190 nan 0.000 0.477 262 Y N 2.874 123.150 120.300 -0.040 0.000 2.315 262 Y HA 0.540 5.090 4.550 -0.000 0.000 0.324 262 Y C -0.171 175.730 175.900 0.002 0.000 1.062 262 Y CA -0.404 57.686 58.100 -0.017 0.000 1.159 262 Y CB 1.274 39.720 38.460 -0.024 0.000 1.145 262 Y HN 0.681 nan 8.280 nan 0.000 0.442 263 H N 2.872 121.946 119.070 0.007 0.000 2.961 263 H HA 0.153 4.709 4.556 -0.000 0.000 0.371 263 H C 0.260 175.580 175.328 -0.014 0.000 1.190 263 H CA -0.480 55.538 56.048 -0.049 0.000 1.138 263 H CB 2.518 32.206 29.762 -0.124 0.000 1.816 263 H HN 0.882 nan 8.280 nan 0.000 0.551 264 Q N 1.870 121.340 119.800 -0.551 0.000 2.119 264 Q HA -0.026 4.314 4.340 -0.000 0.000 0.201 264 Q C 1.358 177.301 176.000 -0.095 0.000 0.972 264 Q CA 1.590 57.224 55.803 -0.282 0.000 0.847 264 Q CB -0.192 28.356 28.738 -0.317 0.000 0.903 264 Q HN 0.717 nan 8.270 nan 0.000 0.433 265 G N 1.406 110.233 108.800 0.045 0.000 2.598 265 G HA2 0.061 4.021 3.960 -0.000 0.000 0.215 265 G HA3 0.061 4.021 3.960 -0.000 0.000 0.215 265 G C 0.498 175.492 174.900 0.157 0.000 1.131 265 G CA -0.139 45.081 45.100 0.201 0.000 0.785 265 G HN 0.187 nan 8.290 nan 0.000 0.539 266 L N 1.404 122.713 121.223 0.143 0.000 2.281 266 L HA 0.237 4.577 4.340 -0.000 0.000 0.285 266 L C -1.012 175.881 176.870 0.040 0.000 1.074 266 L CA -1.702 53.180 54.840 0.071 0.000 0.817 266 L CB 1.813 43.899 42.059 0.044 0.000 1.168 266 L HN -0.027 nan 8.230 nan 0.000 0.434 267 P HA -0.019 nan 4.420 nan 0.000 0.220 267 P C -0.202 177.107 177.300 0.014 0.000 1.152 267 P CA 0.896 64.007 63.100 0.018 0.000 0.812 267 P CB 0.442 32.151 31.700 0.016 0.000 0.792 268 E N 0.775 120.978 120.200 0.005 0.000 2.222 268 E HA 0.367 4.717 4.350 -0.000 0.000 0.267 268 E C -2.525 174.057 176.600 -0.029 0.000 0.884 268 E CA -2.635 53.764 56.400 -0.003 0.000 0.764 268 E CB 0.688 30.382 29.700 -0.009 0.000 1.169 268 E HN 0.099 nan 8.360 nan 0.000 0.413 269 P HA 0.014 nan 4.420 nan 0.000 0.267 269 P C -0.509 176.656 177.300 -0.224 0.000 1.209 269 P CA -0.055 62.948 63.100 -0.161 0.000 0.763 269 P CB 0.646 32.264 31.700 -0.137 0.000 0.816 270 L N 3.281 124.337 121.223 -0.278 0.000 2.397 270 L HA 0.243 4.583 4.340 -0.000 0.000 0.271 270 L C 0.410 177.072 176.870 -0.348 0.000 1.148 270 L CA 0.364 55.058 54.840 -0.243 0.000 0.825 270 L CB 0.692 42.635 42.059 -0.194 0.000 1.117 270 L HN 0.407 nan 8.230 nan 0.000 0.456 271 T N 4.840 119.201 114.554 -0.322 0.000 2.930 271 T HA 0.460 4.810 4.350 -0.000 0.000 0.313 271 T C -0.223 174.278 174.700 -0.331 0.000 1.019 271 T CA -0.429 61.369 62.100 -0.503 0.000 1.004 271 T CB 0.905 69.484 68.868 -0.482 0.000 0.987 271 T HN 0.269 nan 8.240 nan 0.000 0.456 272 L N 3.444 124.466 121.223 -0.335 0.000 2.416 272 L HA 0.827 5.166 4.340 -0.000 0.000 0.263 272 L C 0.529 177.334 176.870 -0.109 0.000 1.065 272 L CA -1.072 53.659 54.840 -0.181 0.000 0.798 272 L CB 0.941 42.912 42.059 -0.147 0.000 1.267 272 L HN 0.613 nan 8.230 nan 0.000 0.467 273 R N -0.664 119.849 120.500 0.022 0.000 2.712 273 R HA 0.177 4.517 4.340 -0.000 0.000 0.272 273 R C -1.564 174.883 176.300 0.245 0.000 1.032 273 R CA -0.873 55.328 56.100 0.169 0.000 0.874 273 R CB 0.708 31.093 30.300 0.141 0.000 1.256 273 R HN 0.692 nan 8.270 nan 0.000 0.468 274 W N 4.250 125.627 121.300 0.128 0.000 2.443 274 W HA -0.025 4.635 4.660 -0.001 0.000 0.335 274 W C -0.483 176.064 176.519 0.046 0.000 1.382 274 W CA 1.307 58.704 57.345 0.087 0.000 1.305 274 W CB 0.336 29.840 29.460 0.073 0.000 1.283 274 W HN 0.735 nan 8.180 nan 0.000 0.567 275 E N 0.000 119.768 120.200 -0.720 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 55.919 56.400 -0.801 0.000 0.976 275 E CB 0.000 29.069 29.700 -1.051 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440