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 2icr_1_C DATA FIRST_RESID 3 DATA SEQUENCE GSAHGLTDDM TMHFRMEGCV DGHKFVIEGN GNGNPFKGKQ FINLCVIEGG DATA SEQUENCE PLPFSEDILS AAFXXXNRLF TEYPEGIVDY FKNSCPAGYT WHRSFRFEDG DATA SEQUENCE AVCICSADIT VNVRENCIYH ESTFYGVNFP ADGPVMKKMT TNWEPSCEKI DATA SEQUENCE IPINSQKILK GDVSMYLLLK DGGRYRCQFD TIYKAKTEPK EMPDWHFIQH DATA SEQUENCE KLNREDRSDA KNQKWQLIEH AIASRSALP 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 3 G C 0.000 174.875 174.900 -0.042 0.000 0.946 3 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 4 S N -0.594 115.091 115.700 -0.025 0.000 2.600 4 S HA 0.868 5.337 4.470 -0.002 0.000 0.300 4 S C -0.464 174.130 174.600 -0.011 0.000 1.087 4 S CA 0.180 58.385 58.200 0.009 0.000 0.965 4 S CB 2.078 65.305 63.200 0.045 0.000 1.089 4 S HN 2.074 nan 8.310 nan 0.000 0.496 5 A N 1.320 124.177 122.820 0.062 0.000 2.353 5 A HA 0.687 5.006 4.320 -0.002 0.000 0.299 5 A C -0.003 177.628 177.584 0.079 0.000 1.089 5 A CA -0.719 51.312 52.037 -0.012 0.000 0.736 5 A CB -0.037 18.979 19.000 0.026 0.000 1.195 5 A HN 1.173 nan 8.150 nan 0.000 0.447 6 H N 1.370 120.485 119.070 0.074 0.000 2.861 6 H HA -0.246 4.309 4.556 -0.002 0.000 0.289 6 H C 1.435 176.793 175.328 0.050 0.000 1.176 6 H CA 1.831 57.907 56.048 0.047 0.000 1.146 6 H CB -1.423 28.357 29.762 0.030 0.000 1.330 6 H HN 2.304 nan 8.280 nan 0.000 0.379 7 G N -0.769 108.108 108.800 0.129 0.000 2.179 7 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.260 7 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.260 7 G C 0.280 175.247 174.900 0.111 0.000 0.977 7 G CA 0.427 45.588 45.100 0.102 0.000 0.641 7 G HN 0.442 nan 8.290 nan 0.000 0.533 8 L N 0.984 122.302 121.223 0.160 0.000 2.344 8 L HA 0.795 5.134 4.340 -0.002 0.000 0.272 8 L C 0.936 177.983 176.870 0.295 0.000 1.035 8 L CA -0.229 54.721 54.840 0.184 0.000 0.807 8 L CB 1.931 44.076 42.059 0.143 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 T N -3.729 110.994 114.554 0.282 0.000 2.888 9 T HA 0.269 4.618 4.350 -0.002 0.000 0.288 9 T C 0.055 174.971 174.700 0.361 0.000 1.063 9 T CA -0.633 61.619 62.100 0.254 0.000 1.010 9 T CB 1.695 70.635 68.868 0.121 0.000 1.214 9 T HN 0.641 nan 8.240 nan 0.000 0.533 10 D N -0.893 119.656 120.400 0.248 0.000 2.328 10 D HA 0.158 4.797 4.640 -0.002 0.000 0.226 10 D C -0.090 176.339 176.300 0.215 0.000 1.066 10 D CA -0.007 54.172 54.000 0.300 0.000 0.861 10 D CB -0.081 40.823 40.800 0.174 0.000 0.912 10 D HN 0.583 nan 8.370 nan 0.000 0.521 11 D N 0.098 120.600 120.400 0.170 0.000 2.411 11 D HA 0.210 4.849 4.640 -0.002 0.000 0.239 11 D C -0.906 175.463 176.300 0.116 0.000 1.307 11 D CA -0.355 53.725 54.000 0.134 0.000 0.930 11 D CB 0.321 41.171 40.800 0.083 0.000 1.395 11 D HN -0.021 nan 8.370 nan 0.000 0.536 12 M N 0.531 120.221 119.600 0.150 0.000 2.777 12 M HA 0.530 5.009 4.480 -0.002 0.000 0.307 12 M C 0.394 176.740 176.300 0.078 0.000 1.228 12 M CA -0.855 54.509 55.300 0.107 0.000 0.871 12 M CB 2.167 34.847 32.600 0.132 0.000 1.721 12 M HN 0.287 nan 8.290 nan 0.000 0.487 13 T N -0.720 113.822 114.554 -0.020 0.000 2.950 13 T HA 0.874 5.223 4.350 -0.002 0.000 0.288 13 T C -0.661 173.898 174.700 -0.235 0.000 1.035 13 T CA -0.881 61.151 62.100 -0.112 0.000 1.028 13 T CB 1.677 70.438 68.868 -0.178 0.000 1.109 13 T HN 0.544 nan 8.240 nan 0.000 0.514 14 M N 0.615 120.018 119.600 -0.328 0.000 2.531 14 M HA 0.469 4.948 4.480 -0.002 0.000 0.286 14 M C -1.189 174.710 176.300 -0.670 0.000 1.232 14 M CA -0.469 54.524 55.300 -0.512 0.000 0.877 14 M CB 2.433 34.782 32.600 -0.418 0.000 1.726 14 M HN 0.790 nan 8.290 nan 0.000 0.463 15 H N 0.529 119.254 119.070 -0.576 0.000 2.609 15 H HA 0.717 5.272 4.556 -0.002 0.000 0.344 15 H C -1.634 173.465 175.328 -0.381 0.000 1.040 15 H CA -0.485 55.365 56.048 -0.330 0.000 1.216 15 H CB 1.455 31.130 29.762 -0.146 0.000 1.529 15 H HN 0.461 nan 8.280 nan 0.000 0.519 16 F N 1.408 121.520 119.950 0.270 0.000 2.563 16 F HA 0.533 5.059 4.527 -0.002 0.000 0.316 16 F C -0.057 175.903 175.800 0.266 0.000 1.076 16 F CA -0.906 57.276 58.000 0.302 0.000 0.921 16 F CB 2.112 41.267 39.000 0.258 0.000 1.209 16 F HN 0.305 nan 8.300 nan 0.000 0.462 17 R N 3.511 124.312 120.500 0.502 0.000 2.522 17 R HA 0.644 4.983 4.340 -0.002 0.000 0.283 17 R C -1.941 174.562 176.300 0.337 0.000 1.074 17 R CA -0.597 55.706 56.100 0.338 0.000 0.925 17 R CB 1.817 32.243 30.300 0.209 0.000 1.205 17 R HN 0.910 nan 8.270 nan 0.000 0.436 18 M N 3.566 123.355 119.600 0.315 0.000 2.326 18 M HA 0.441 4.920 4.480 -0.002 0.000 0.306 18 M C -1.547 174.815 176.300 0.103 0.000 1.054 18 M CA -0.402 55.040 55.300 0.237 0.000 0.922 18 M CB 2.203 35.027 32.600 0.373 0.000 1.632 18 M HN 0.671 nan 8.290 nan 0.000 0.436 19 E N 2.555 122.728 120.200 -0.045 0.000 2.199 19 E HA 0.806 5.155 4.350 -0.002 0.000 0.269 19 E C -0.637 175.699 176.600 -0.441 0.000 0.899 19 E CA -0.786 55.507 56.400 -0.178 0.000 0.772 19 E CB 2.507 32.157 29.700 -0.083 0.000 1.155 19 E HN 0.914 nan 8.360 nan 0.000 0.408 20 G N 0.319 108.620 108.800 -0.832 0.000 2.606 20 G HA2 0.517 4.476 3.960 -0.002 0.000 0.300 20 G HA3 0.517 4.476 3.960 -0.002 0.000 0.300 20 G C -1.742 172.777 174.900 -0.635 0.000 1.360 20 G CA -0.450 44.102 45.100 -0.913 0.000 0.783 20 G HN 0.614 nan 8.290 nan 0.000 0.484 21 C N -0.135 119.165 119.300 0.000 0.000 2.931 21 C HA 0.701 5.160 4.460 -0.002 0.000 0.370 21 C C -1.347 173.937 174.990 0.489 0.000 1.071 21 C CA -0.322 58.911 59.018 0.358 0.000 1.266 21 C CB 0.571 28.508 27.740 0.329 0.000 1.691 21 C HN 0.800 nan 8.230 nan 0.000 0.511 22 V N 6.278 126.494 119.914 0.505 0.000 2.443 22 V HA 0.472 4.591 4.120 -0.002 0.000 0.293 22 V C -0.184 176.096 176.094 0.310 0.000 1.021 22 V CA -0.018 62.464 62.300 0.303 0.000 0.848 22 V CB 1.545 33.276 31.823 -0.152 0.000 0.998 22 V HN 1.005 nan 8.190 nan 0.000 0.424 23 D N 4.423 124.975 120.400 0.253 0.000 2.751 23 D HA -0.204 4.435 4.640 -0.002 0.000 0.233 23 D C 1.340 177.771 176.300 0.217 0.000 1.149 23 D CA 1.890 56.017 54.000 0.212 0.000 0.682 23 D CB -0.922 40.012 40.800 0.223 0.000 1.068 23 D HN 1.409 nan 8.370 nan 0.000 0.429 24 G N -0.331 108.601 108.800 0.220 0.000 2.217 24 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.246 24 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.246 24 G C 0.127 175.171 174.900 0.239 0.000 0.990 24 G CA 0.483 45.699 45.100 0.192 0.000 0.627 24 G HN 0.719 nan 8.290 nan 0.000 0.522 25 H N 1.810 121.032 119.070 0.253 0.000 2.846 25 H HA 0.596 5.151 4.556 -0.002 0.000 0.278 25 H C 0.643 176.223 175.328 0.421 0.000 1.117 25 H CA -0.225 56.008 56.048 0.308 0.000 1.406 25 H CB 0.303 30.272 29.762 0.345 0.000 1.445 25 H HN 0.256 nan 8.280 nan 0.000 0.469 26 K N 5.144 125.584 120.400 0.067 0.000 2.185 26 K HA 0.290 4.609 4.320 -0.002 0.000 0.271 26 K C -0.920 175.830 176.600 0.251 0.000 1.013 26 K CA -0.334 56.032 56.287 0.132 0.000 0.943 26 K CB 0.915 33.429 32.500 0.023 0.000 0.998 26 K HN 0.512 nan 8.250 nan 0.000 0.468 27 F N -2.190 117.864 119.950 0.173 0.000 2.713 27 F HA 0.619 5.145 4.527 -0.002 0.000 0.311 27 F C -1.501 174.399 175.800 0.166 0.000 1.141 27 F CA -1.323 56.790 58.000 0.189 0.000 0.939 27 F CB 0.991 40.175 39.000 0.307 0.000 1.325 27 F HN 0.096 nan 8.300 nan 0.000 0.453 28 V N 2.736 122.837 119.914 0.311 0.000 2.686 28 V HA 0.523 4.642 4.120 -0.002 0.000 0.306 28 V C -0.603 175.670 176.094 0.298 0.000 1.065 28 V CA -0.645 61.773 62.300 0.198 0.000 0.894 28 V CB 1.903 33.794 31.823 0.113 0.000 1.004 28 V HN 0.735 nan 8.190 nan 0.000 0.424 29 I N 3.650 124.408 120.570 0.314 0.000 2.474 29 I HA 0.608 4.778 4.170 -0.002 0.000 0.294 29 I C -0.262 175.966 176.117 0.185 0.000 1.005 29 I CA -0.483 60.967 61.300 0.249 0.000 1.113 29 I CB 2.237 40.437 38.000 0.334 0.000 1.289 29 I HN 0.613 nan 8.210 nan 0.000 0.436 30 E N 2.778 123.024 120.200 0.076 0.000 2.367 30 E HA 0.779 5.128 4.350 -0.002 0.000 0.273 30 E C -0.670 175.948 176.600 0.031 0.000 0.903 30 E CA -0.759 55.706 56.400 0.109 0.000 0.764 30 E CB 3.092 32.849 29.700 0.094 0.000 1.252 30 E HN 0.816 nan 8.360 nan 0.000 0.446 31 G N 1.209 110.095 108.800 0.144 0.000 2.489 31 G HA2 0.451 4.410 3.960 -0.002 0.000 0.305 31 G HA3 0.451 4.410 3.960 -0.002 0.000 0.305 31 G C -1.690 173.399 174.900 0.316 0.000 1.311 31 G CA -0.664 44.493 45.100 0.095 0.000 0.813 31 G HN 0.551 nan 8.290 nan 0.000 0.480 32 N N -1.730 117.131 118.700 0.267 0.000 2.853 32 N HA 0.870 5.609 4.740 -0.002 0.000 0.258 32 N C -0.108 175.566 175.510 0.274 0.000 1.444 32 N CA -0.058 53.165 53.050 0.288 0.000 0.837 32 N CB 1.499 40.105 38.487 0.199 0.000 1.489 32 N HN 1.619 nan 8.380 nan 0.000 0.529 33 G N -1.158 107.748 108.800 0.177 0.000 2.488 33 G HA2 0.478 4.437 3.960 -0.002 0.000 0.301 33 G HA3 0.478 4.437 3.960 -0.002 0.000 0.301 33 G C -2.198 172.743 174.900 0.070 0.000 1.339 33 G CA -0.815 44.382 45.100 0.162 0.000 0.803 33 G HN 1.109 nan 8.290 nan 0.000 0.482 34 N N -0.992 117.761 118.700 0.089 0.000 2.484 34 N HA 0.731 5.470 4.740 -0.002 0.000 0.269 34 N C -0.392 175.202 175.510 0.140 0.000 1.237 34 N CA -0.134 52.966 53.050 0.083 0.000 0.838 34 N CB 2.081 40.588 38.487 0.033 0.000 1.593 34 N HN 1.656 nan 8.380 nan 0.000 0.485 35 G N -0.070 108.849 108.800 0.198 0.000 2.495 35 G HA2 0.241 4.200 3.960 -0.002 0.000 0.294 35 G HA3 0.241 4.200 3.960 -0.002 0.000 0.294 35 G C -2.074 173.097 174.900 0.452 0.000 1.397 35 G CA -0.640 44.624 45.100 0.274 0.000 0.790 35 G HN 0.632 nan 8.290 nan 0.000 0.486 36 N N 0.613 119.599 118.700 0.476 0.000 2.626 36 N HA 0.459 5.198 4.740 -0.002 0.000 0.249 36 N C -1.771 173.957 175.510 0.363 0.000 1.021 36 N CA -2.276 51.002 53.050 0.379 0.000 0.886 36 N CB 2.524 41.179 38.487 0.280 0.000 1.149 36 N HN 0.006 nan 8.380 nan 0.000 0.517 37 P HA -0.023 nan 4.420 nan 0.000 0.220 37 P C 0.903 178.034 177.300 -0.282 0.000 1.148 37 P CA 1.074 63.937 63.100 -0.395 0.000 0.803 37 P CB 0.023 31.219 31.700 -0.840 0.000 0.782 38 F N -0.122 119.870 119.950 0.070 0.000 2.502 38 F HA -0.000 4.526 4.527 -0.001 0.000 0.298 38 F C 1.918 177.787 175.800 0.114 0.000 1.111 38 F CA 1.122 59.173 58.000 0.085 0.000 1.445 38 F CB -0.437 38.603 39.000 0.065 0.000 1.081 38 F HN -0.137 nan 8.300 nan 0.000 0.558 39 K N -0.411 120.148 120.400 0.266 0.000 2.373 39 K HA 0.251 4.570 4.320 -0.002 0.000 0.202 39 K C 1.104 177.859 176.600 0.258 0.000 1.025 39 K CA 0.396 56.824 56.287 0.234 0.000 1.115 39 K CB 0.612 33.227 32.500 0.191 0.000 0.858 39 K HN 0.165 nan 8.250 nan 0.000 0.525 40 G N 2.776 111.724 108.800 0.246 0.000 2.305 40 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.287 40 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.287 40 G C -0.258 174.839 174.900 0.329 0.000 1.036 40 G CA 0.807 46.078 45.100 0.286 0.000 0.887 40 G HN 0.239 nan 8.290 nan 0.000 0.505 41 K N 0.122 120.671 120.400 0.248 0.000 2.345 41 K HA 0.673 4.992 4.320 -0.002 0.000 0.255 41 K C 0.014 176.561 176.600 -0.089 0.000 0.934 41 K CA -0.694 55.589 56.287 -0.007 0.000 0.801 41 K CB 1.015 33.403 32.500 -0.187 0.000 1.137 41 K HN 0.570 nan 8.250 nan 0.000 0.424 42 Q N 2.407 121.976 119.800 -0.386 0.000 2.456 42 Q HA 0.526 4.865 4.340 -0.002 0.000 0.284 42 Q C -1.373 174.285 176.000 -0.571 0.000 1.061 42 Q CA -0.943 54.560 55.803 -0.500 0.000 0.799 42 Q CB 1.509 29.638 28.738 -1.015 0.000 1.445 42 Q HN 0.359 nan 8.270 nan 0.000 0.411 43 F N 1.260 121.100 119.950 -0.184 0.000 2.477 43 F HA 0.593 5.119 4.527 -0.002 0.000 0.335 43 F C -0.562 175.168 175.800 -0.117 0.000 1.130 43 F CA -0.722 57.209 58.000 -0.115 0.000 0.948 43 F CB 1.608 40.562 39.000 -0.077 0.000 1.154 43 F HN 0.403 nan 8.300 nan 0.000 0.439 44 I N 3.905 124.456 120.570 -0.032 0.000 2.466 44 I HA 0.338 4.507 4.170 -0.002 0.000 0.289 44 I C -0.910 175.069 176.117 -0.230 0.000 1.026 44 I CA -0.771 60.428 61.300 -0.168 0.000 1.078 44 I CB 1.677 39.414 38.000 -0.438 0.000 1.249 44 I HN 0.472 nan 8.210 nan 0.000 0.429 45 N N 8.188 126.768 118.700 -0.199 0.000 2.444 45 N HA 0.578 5.317 4.740 -0.002 0.000 0.262 45 N C -1.018 174.259 175.510 -0.388 0.000 0.974 45 N CA -0.388 52.517 53.050 -0.242 0.000 0.933 45 N CB 2.197 40.620 38.487 -0.106 0.000 1.137 45 N HN 0.406 nan 8.380 nan 0.000 0.498 46 L N 0.620 121.442 121.223 -0.667 0.000 2.333 46 L HA 0.675 5.014 4.340 -0.002 0.000 0.269 46 L C -0.289 176.124 176.870 -0.761 0.000 1.010 46 L CA -0.931 53.404 54.840 -0.843 0.000 0.818 46 L CB 2.273 43.465 42.059 -1.445 0.000 1.306 46 L HN 0.439 nan 8.230 nan 0.000 0.430 47 C N 1.338 120.325 119.300 -0.522 0.000 2.880 47 C HA 0.570 5.029 4.460 -0.002 0.000 0.320 47 C C -0.381 174.511 174.990 -0.163 0.000 1.176 47 C CA -0.479 58.357 59.018 -0.303 0.000 1.390 47 C CB 1.724 29.377 27.740 -0.145 0.000 1.846 47 C HN 0.526 nan 8.230 nan 0.000 0.478 48 V N 7.648 127.535 119.914 -0.045 0.000 2.370 48 V HA 0.119 4.238 4.120 -0.002 0.000 0.257 48 V C 1.131 177.270 176.094 0.076 0.000 1.064 48 V CA 0.488 62.837 62.300 0.081 0.000 0.975 48 V CB 0.204 32.109 31.823 0.137 0.000 1.067 48 V HN 0.797 nan 8.190 nan 0.000 0.485 49 I N 0.863 121.486 120.570 0.087 0.000 3.419 49 I HA 0.354 4.523 4.170 -0.002 0.000 0.286 49 I C 0.582 176.754 176.117 0.091 0.000 1.268 49 I CA 0.743 62.087 61.300 0.072 0.000 1.414 49 I CB 0.191 38.227 38.000 0.059 0.000 1.074 49 I HN 0.500 nan 8.210 nan 0.000 0.457 50 E N 0.654 120.934 120.200 0.133 0.000 2.321 50 E HA 0.482 4.831 4.350 -0.002 0.000 0.278 50 E C 0.026 176.744 176.600 0.197 0.000 0.902 50 E CA -0.329 56.149 56.400 0.131 0.000 0.758 50 E CB 1.958 31.722 29.700 0.107 0.000 1.213 50 E HN 0.210 nan 8.360 nan 0.000 0.426 51 G N 1.948 110.846 108.800 0.164 0.000 2.157 51 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.248 51 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.248 51 G C 0.473 175.541 174.900 0.279 0.000 0.979 51 G CA -0.175 45.064 45.100 0.232 0.000 0.650 51 G HN 0.738 nan 8.290 nan 0.000 0.529 52 G N 0.257 109.154 108.800 0.161 0.000 2.537 52 G HA2 0.656 4.615 3.960 -0.002 0.000 0.273 52 G HA3 0.656 4.615 3.960 -0.002 0.000 0.273 52 G C -1.330 173.613 174.900 0.071 0.000 1.189 52 G CA -0.329 44.825 45.100 0.089 0.000 0.881 52 G HN 0.330 nan 8.290 nan 0.000 0.535 53 P HA 0.281 nan 4.420 nan 0.000 0.279 53 P C -0.112 177.087 177.300 -0.168 0.000 1.239 53 P CA -0.484 62.577 63.100 -0.065 0.000 0.789 53 P CB 1.197 32.850 31.700 -0.079 0.000 0.933 54 L N 4.944 125.978 121.223 -0.315 0.000 2.455 54 L HA 0.085 4.424 4.340 -0.002 0.000 0.272 54 L C -0.898 175.571 176.870 -0.669 0.000 1.174 54 L CA -1.242 53.194 54.840 -0.673 0.000 0.869 54 L CB 0.241 41.654 42.059 -1.076 0.000 1.130 54 L HN 0.323 nan 8.230 nan 0.000 0.474 55 P HA -0.034 nan 4.420 nan 0.000 0.240 55 P C -0.275 176.853 177.300 -0.287 0.000 1.190 55 P CA 0.600 63.465 63.100 -0.391 0.000 0.781 55 P CB 0.052 31.564 31.700 -0.314 0.000 0.931 56 F N -1.488 118.259 119.950 -0.339 0.000 2.523 56 F HA 0.701 5.227 4.527 -0.001 0.000 0.329 56 F C 0.474 176.040 175.800 -0.390 0.000 1.061 56 F CA -2.053 55.719 58.000 -0.380 0.000 0.967 56 F CB 0.286 39.026 39.000 -0.432 0.000 1.218 56 F HN -0.360 nan 8.300 nan 0.000 0.480 57 S N 1.390 116.971 115.700 -0.199 0.000 2.537 57 S HA 0.012 4.481 4.470 -0.002 0.000 0.286 57 S C 1.212 175.678 174.600 -0.224 0.000 1.299 57 S CA -0.147 57.892 58.200 -0.268 0.000 1.067 57 S CB 0.199 63.242 63.200 -0.263 0.000 0.864 57 S HN 0.828 nan 8.310 nan 0.000 0.494 58 E N 3.448 123.383 120.200 -0.441 0.000 2.409 58 E HA -0.159 4.190 4.350 -0.002 0.000 0.198 58 E C 0.492 176.915 176.600 -0.295 0.000 1.024 58 E CA 0.719 56.802 56.400 -0.527 0.000 0.861 58 E CB -0.290 28.648 29.700 -1.269 0.000 0.788 58 E HN 0.720 nan 8.360 nan 0.000 0.521 59 D N 1.890 122.154 120.400 -0.226 0.000 2.263 59 D HA -0.116 4.523 4.640 -0.002 0.000 0.208 59 D C 2.196 178.693 176.300 0.329 0.000 0.971 59 D CA 1.165 55.148 54.000 -0.028 0.000 0.867 59 D CB -0.190 40.463 40.800 -0.244 0.000 0.929 59 D HN 0.521 nan 8.370 nan 0.000 0.492 60 I N -1.808 118.933 120.570 0.286 0.000 2.567 60 I HA -0.163 4.006 4.170 -0.002 0.000 0.257 60 I C 1.827 178.286 176.117 0.571 0.000 1.184 60 I CA 1.001 62.693 61.300 0.652 0.000 1.451 60 I CB -0.344 37.983 38.000 0.546 0.000 1.089 60 I HN -0.100 nan 8.210 nan 0.000 0.441 61 L N 0.442 121.792 121.223 0.212 0.000 2.446 61 L HA 0.073 4.412 4.340 -0.002 0.000 0.219 61 L C 2.569 179.695 176.870 0.426 0.000 1.116 61 L CA 0.210 55.100 54.840 0.083 0.000 0.844 61 L CB -0.462 41.686 42.059 0.149 0.000 0.970 61 L HN 0.149 nan 8.230 nan 0.000 0.457 62 S N 1.264 117.275 115.700 0.518 0.000 2.380 62 S HA -0.248 4.221 4.470 -0.002 0.000 0.229 62 S C 2.003 176.810 174.600 0.346 0.000 1.043 62 S CA 1.620 60.131 58.200 0.518 0.000 1.038 62 S CB -0.315 63.181 63.200 0.492 0.000 0.872 62 S HN 0.526 nan 8.310 nan 0.000 0.456 63 A N 0.362 123.262 122.820 0.134 0.000 2.252 63 A HA 0.531 4.850 4.320 -0.002 0.000 0.207 63 A C 1.830 179.420 177.584 0.009 0.000 1.194 63 A CA 0.795 52.809 52.037 -0.038 0.000 0.809 63 A CB -0.518 18.338 19.000 -0.240 0.000 0.814 63 A HN 0.466 nan 8.150 nan 0.000 0.482 64 A N -1.050 121.851 122.820 0.134 0.000 2.195 64 A HA 0.508 4.827 4.320 -0.002 0.000 0.210 64 A C 0.530 178.157 177.584 0.072 0.000 1.165 64 A CA -0.013 52.163 52.037 0.232 0.000 0.806 64 A CB -0.176 18.886 19.000 0.104 0.000 0.847 64 A HN 0.385 nan 8.150 nan 0.000 0.482 70 R N 1.343 121.894 120.500 0.086 0.000 2.357 70 R HA 0.057 4.396 4.340 -0.002 0.000 0.202 70 R C 1.019 177.150 176.300 -0.282 0.000 1.047 70 R CA 0.144 55.947 56.100 -0.495 0.000 1.034 70 R CB -0.066 29.082 30.300 -1.921 0.000 0.875 70 R HN 0.411 nan 8.270 nan 0.000 0.473 71 L N -0.478 120.727 121.223 -0.031 0.000 2.131 71 L HA -0.076 4.263 4.340 -0.002 0.000 0.210 71 L C 0.882 177.536 176.870 -0.359 0.000 1.092 71 L CA 1.369 56.099 54.840 -0.184 0.000 0.759 71 L CB -0.422 41.473 42.059 -0.273 0.000 0.903 71 L HN -0.017 nan 8.230 nan 0.000 0.435 72 F N -0.165 119.796 119.950 0.019 0.000 2.640 72 F HA 0.243 4.769 4.527 -0.002 0.000 0.354 72 F C 0.213 176.021 175.800 0.013 0.000 1.213 72 F CA -0.072 57.943 58.000 0.023 0.000 1.314 72 F CB -0.475 38.561 39.000 0.060 0.000 1.679 72 F HN -0.194 nan 8.300 nan 0.000 0.622 73 T N -0.018 114.592 114.554 0.092 0.000 2.991 73 T HA 0.121 4.470 4.350 -0.002 0.000 0.303 73 T C -0.739 174.023 174.700 0.103 0.000 1.015 73 T CA -0.844 61.296 62.100 0.068 0.000 1.007 73 T CB 1.773 70.681 68.868 0.066 0.000 1.034 73 T HN 0.300 nan 8.240 nan 0.000 0.446 74 E N 2.801 123.026 120.200 0.043 0.000 2.129 74 E HA 0.262 4.611 4.350 -0.002 0.000 0.283 74 E C -1.163 175.435 176.600 -0.003 0.000 1.080 74 E CA -0.393 56.055 56.400 0.080 0.000 0.867 74 E CB 0.444 30.197 29.700 0.088 0.000 1.056 74 E HN 0.511 nan 8.360 nan 0.000 0.404 75 Y N 5.056 125.361 120.300 0.008 0.000 2.342 75 Y HA 0.321 4.870 4.550 -0.002 0.000 0.334 75 Y C -1.701 174.193 175.900 -0.010 0.000 1.067 75 Y CA -2.110 55.975 58.100 -0.024 0.000 1.128 75 Y CB 1.164 39.597 38.460 -0.045 0.000 1.200 75 Y HN 0.526 nan 8.280 nan 0.000 0.464 76 P HA 0.180 nan 4.420 nan 0.000 0.281 76 P C -0.192 177.148 177.300 0.067 0.000 1.249 76 P CA -0.344 62.787 63.100 0.051 0.000 0.810 76 P CB 1.315 33.011 31.700 -0.007 0.000 1.008 77 E N 1.211 121.439 120.200 0.046 0.000 2.209 77 E HA -0.134 4.215 4.350 -0.002 0.000 0.196 77 E C 1.894 178.495 176.600 0.003 0.000 0.993 77 E CA 1.393 57.811 56.400 0.030 0.000 0.819 77 E CB -0.474 29.238 29.700 0.020 0.000 0.745 77 E HN 0.710 nan 8.360 nan 0.000 0.477 78 G N 0.307 109.099 108.800 -0.013 0.000 2.744 78 G HA2 0.019 3.978 3.960 -0.002 0.000 0.211 78 G HA3 0.019 3.978 3.960 -0.002 0.000 0.211 78 G C 0.585 175.445 174.900 -0.066 0.000 1.143 78 G CA -0.010 45.066 45.100 -0.040 0.000 0.788 78 G HN 0.044 nan 8.290 nan 0.000 0.534 79 I N 0.998 121.539 120.570 -0.049 0.000 2.436 79 I HA 0.226 4.395 4.170 -0.002 0.000 0.289 79 I C -0.252 175.820 176.117 -0.075 0.000 1.010 79 I CA -1.026 60.221 61.300 -0.088 0.000 1.098 79 I CB 2.572 40.499 38.000 -0.123 0.000 1.266 79 I HN -0.320 nan 8.210 nan 0.000 0.434 80 V N 4.579 124.411 119.914 -0.135 0.000 2.673 80 V HA -0.065 4.054 4.120 -0.002 0.000 0.303 80 V C 0.315 176.180 176.094 -0.381 0.000 1.046 80 V CA 0.392 62.586 62.300 -0.176 0.000 1.126 80 V CB 0.772 32.523 31.823 -0.119 0.000 0.934 80 V HN 0.677 nan 8.190 nan 0.000 0.487 81 D N 3.366 123.471 120.400 -0.493 0.000 2.500 81 D HA 0.087 4.726 4.640 -0.002 0.000 0.219 81 D C 0.574 176.553 176.300 -0.535 0.000 1.137 81 D CA -0.369 53.097 54.000 -0.889 0.000 0.946 81 D CB 0.283 40.653 40.800 -0.716 0.000 1.022 81 D HN 0.571 nan 8.370 nan 0.000 0.518 82 Y N 3.261 123.163 120.300 -0.663 0.000 2.207 82 Y HA -0.235 4.314 4.550 -0.002 0.000 0.287 82 Y C 1.155 176.648 175.900 -0.678 0.000 1.156 82 Y CA 1.734 59.446 58.100 -0.648 0.000 1.182 82 Y CB -0.085 37.895 38.460 -0.800 0.000 0.979 82 Y HN 0.325 nan 8.280 nan 0.000 0.521 83 F N 0.118 119.924 119.950 -0.240 0.000 2.128 83 F HA -0.122 4.404 4.527 -0.002 0.000 0.295 83 F C 2.297 177.911 175.800 -0.309 0.000 1.100 83 F CA 1.512 59.321 58.000 -0.318 0.000 1.260 83 F CB -0.448 38.349 39.000 -0.338 0.000 1.009 83 F HN -0.196 nan 8.300 nan 0.000 0.476 84 K N 0.013 120.305 120.400 -0.180 0.000 2.155 84 K HA -0.100 4.219 4.320 -0.002 0.000 0.203 84 K C 1.552 177.811 176.600 -0.568 0.000 1.052 84 K CA 0.954 57.087 56.287 -0.257 0.000 0.948 84 K CB -0.292 32.096 32.500 -0.185 0.000 0.728 84 K HN 0.134 nan 8.250 nan 0.000 0.448 85 N N 0.788 119.111 118.700 -0.629 0.000 2.289 85 N HA -0.114 4.625 4.740 -0.002 0.000 0.184 85 N C 1.641 176.846 175.510 -0.509 0.000 1.016 85 N CA 1.340 53.936 53.050 -0.756 0.000 0.872 85 N CB -0.111 38.081 38.487 -0.492 0.000 0.973 85 N HN 0.184 nan 8.380 nan 0.000 0.433 86 S N -1.285 114.178 115.700 -0.396 0.000 2.561 86 S HA 0.081 4.550 4.470 -0.002 0.000 0.225 86 S C 0.964 175.509 174.600 -0.093 0.000 0.977 86 S CA -0.347 57.710 58.200 -0.237 0.000 0.926 86 S CB -0.382 62.710 63.200 -0.179 0.000 0.769 86 S HN 0.118 nan 8.310 nan 0.000 0.533 87 C N 3.277 122.514 119.300 -0.104 0.000 2.443 87 C HA 0.487 4.946 4.460 -0.002 0.000 0.369 87 C C -0.584 174.435 174.990 0.049 0.000 1.241 87 C CA -1.387 57.636 59.018 0.007 0.000 2.413 87 C CB 1.165 28.923 27.740 0.030 0.000 2.451 87 C HN 0.377 nan 8.230 nan 0.000 0.595 88 P HA 0.012 nan 4.420 nan 0.000 0.241 88 P C 1.043 178.384 177.300 0.069 0.000 1.191 88 P CA 1.074 64.218 63.100 0.074 0.000 0.771 88 P CB 0.011 31.756 31.700 0.076 0.000 0.929 89 A N 0.431 123.283 122.820 0.053 0.000 1.908 89 A HA 0.234 4.553 4.320 -0.002 0.000 0.218 89 A C 1.406 179.034 177.584 0.073 0.000 1.181 89 A CA 1.879 53.947 52.037 0.052 0.000 0.627 89 A CB -1.431 17.589 19.000 0.034 0.000 0.818 89 A HN 0.437 nan 8.150 nan 0.000 0.445 90 G N -2.508 106.349 108.800 0.095 0.000 2.500 90 G HA2 0.204 4.163 3.960 -0.002 0.000 0.209 90 G HA3 0.204 4.163 3.960 -0.002 0.000 0.209 90 G C -0.346 174.708 174.900 0.256 0.000 1.283 90 G CA 0.099 45.304 45.100 0.175 0.000 0.960 90 G HN 1.970 nan 8.290 nan 0.000 0.528 91 Y N -1.867 118.514 120.300 0.134 0.000 2.705 91 Y HA 0.859 5.408 4.550 -0.002 0.000 0.332 91 Y C 0.071 176.081 175.900 0.182 0.000 1.221 91 Y CA -0.120 58.092 58.100 0.187 0.000 1.059 91 Y CB 1.310 39.963 38.460 0.322 0.000 1.298 91 Y HN 1.562 nan 8.280 nan 0.000 0.459 92 T N -0.731 113.901 114.554 0.130 0.000 2.906 92 T HA 0.752 5.101 4.350 -0.002 0.000 0.295 92 T C -1.391 173.383 174.700 0.124 0.000 1.075 92 T CA -0.603 61.412 62.100 -0.142 0.000 1.005 92 T CB 2.174 70.954 68.868 -0.146 0.000 1.136 92 T HN 1.318 nan 8.240 nan 0.000 0.498 93 W N 0.312 121.439 121.300 -0.288 0.000 3.213 93 W HA 0.585 5.244 4.660 -0.002 0.000 0.318 93 W C -1.896 174.242 176.519 -0.636 0.000 1.248 93 W CA -0.879 56.323 57.345 -0.238 0.000 1.187 93 W CB 0.831 30.326 29.460 0.059 0.000 1.403 93 W HN 0.738 nan 8.180 nan 0.000 0.556 94 H N 2.090 121.300 119.070 0.234 0.000 2.759 94 H HA 0.516 5.071 4.556 -0.001 0.000 0.354 94 H C -0.990 174.449 175.328 0.185 0.000 1.074 94 H CA -0.673 55.431 56.048 0.094 0.000 1.226 94 H CB 3.306 33.067 29.762 -0.002 0.000 1.648 94 H HN 0.477 nan 8.280 nan 0.000 0.529 95 R N 1.563 122.242 120.500 0.299 0.000 2.771 95 R HA 0.541 4.880 4.340 -0.002 0.000 0.274 95 R C -1.052 175.299 176.300 0.085 0.000 0.987 95 R CA -0.552 55.656 56.100 0.180 0.000 0.908 95 R CB 1.867 32.293 30.300 0.209 0.000 1.213 95 R HN 0.760 nan 8.270 nan 0.000 0.468 96 S N 1.873 117.614 115.700 0.068 0.000 2.632 96 S HA 0.881 5.350 4.470 -0.002 0.000 0.289 96 S C -1.037 173.649 174.600 0.143 0.000 1.115 96 S CA -0.728 57.459 58.200 -0.022 0.000 0.889 96 S CB 1.615 64.787 63.200 -0.047 0.000 1.116 96 S HN 0.567 nan 8.310 nan 0.000 0.486 97 F N -2.068 117.811 119.950 -0.118 0.000 2.680 97 F HA 0.671 5.198 4.527 -0.001 0.000 0.315 97 F C -1.420 174.275 175.800 -0.174 0.000 1.099 97 F CA -1.238 56.686 58.000 -0.126 0.000 1.033 97 F CB 0.914 39.855 39.000 -0.098 0.000 1.285 97 F HN 0.662 nan 8.300 nan 0.000 0.457 98 R N 2.611 123.109 120.500 -0.004 0.000 2.409 98 R HA 0.610 4.949 4.340 -0.002 0.000 0.313 98 R C -1.526 174.742 176.300 -0.054 0.000 0.953 98 R CA -0.649 55.422 56.100 -0.049 0.000 0.849 98 R CB 1.561 31.842 30.300 -0.031 0.000 1.171 98 R HN 0.547 nan 8.270 nan 0.000 0.458 99 F N 1.845 121.820 119.950 0.040 0.000 2.444 99 F HA -0.006 4.520 4.527 -0.002 0.000 0.331 99 F C 2.059 177.813 175.800 -0.076 0.000 1.167 99 F CA -0.035 57.924 58.000 -0.069 0.000 1.262 99 F CB 0.811 39.776 39.000 -0.059 0.000 1.196 99 F HN 0.641 nan 8.300 nan 0.000 0.583 100 E N -0.029 120.204 120.200 0.055 0.000 2.265 100 E HA -0.227 4.122 4.350 -0.002 0.000 0.196 100 E C 0.439 177.129 176.600 0.150 0.000 0.996 100 E CA 1.500 57.944 56.400 0.074 0.000 0.832 100 E CB -0.477 29.254 29.700 0.051 0.000 0.756 100 E HN 0.692 nan 8.360 nan 0.000 0.491 101 D N -0.487 120.065 120.400 0.253 0.000 2.395 101 D HA 0.158 4.797 4.640 -0.002 0.000 0.226 101 D C 1.213 177.590 176.300 0.129 0.000 1.146 101 D CA 0.280 54.404 54.000 0.205 0.000 0.830 101 D CB 0.481 41.435 40.800 0.256 0.000 0.958 101 D HN 0.342 nan 8.370 nan 0.000 0.501 102 G N -0.466 108.396 108.800 0.104 0.000 2.217 102 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.246 102 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.246 102 G C 0.582 175.471 174.900 -0.019 0.000 0.990 102 G CA 0.004 45.127 45.100 0.038 0.000 0.627 102 G HN 0.830 nan 8.290 nan 0.000 0.522 103 A N -0.256 122.535 122.820 -0.048 0.000 2.445 103 A HA 0.661 4.980 4.320 -0.002 0.000 0.242 103 A C 0.276 177.769 177.584 -0.150 0.000 1.075 103 A CA 0.800 52.641 52.037 -0.325 0.000 0.777 103 A CB 0.969 19.365 19.000 -1.007 0.000 1.013 103 A HN 1.261 nan 8.150 nan 0.000 0.493 104 V N 1.156 120.919 119.914 -0.251 0.000 2.709 104 V HA 0.478 4.597 4.120 -0.002 0.000 0.308 104 V C -0.329 175.586 176.094 -0.299 0.000 1.062 104 V CA -0.531 61.643 62.300 -0.211 0.000 0.901 104 V CB 1.533 33.255 31.823 -0.169 0.000 1.003 104 V HN 1.112 nan 8.190 nan 0.000 0.425 105 C N 4.999 123.982 119.300 -0.527 0.000 2.889 105 C HA 0.830 5.289 4.460 -0.002 0.000 0.307 105 C C -0.406 174.107 174.990 -0.795 0.000 1.251 105 C CA -0.767 57.827 59.018 -0.706 0.000 1.593 105 C CB 1.451 28.622 27.740 -0.949 0.000 2.104 105 C HN 0.909 nan 8.230 nan 0.000 0.476 106 I N -0.271 119.909 120.570 -0.651 0.000 2.802 106 I HA 0.877 5.046 4.170 -0.002 0.000 0.298 106 I C -0.885 174.995 176.117 -0.396 0.000 1.176 106 I CA -0.269 60.797 61.300 -0.390 0.000 1.025 106 I CB 1.650 39.542 38.000 -0.179 0.000 1.243 106 I HN 0.742 nan 8.210 nan 0.000 0.424 107 C N 3.125 122.325 119.300 -0.168 0.000 3.239 107 C HA 0.877 5.336 4.460 -0.002 0.000 0.317 107 C C -0.840 174.043 174.990 -0.178 0.000 1.310 107 C CA 0.177 59.120 59.018 -0.126 0.000 1.371 107 C CB 1.854 29.646 27.740 0.085 0.000 1.714 107 C HN 1.018 nan 8.230 nan 0.000 0.473 108 S N 1.336 116.780 115.700 -0.427 0.000 2.564 108 S HA 0.985 5.454 4.470 -0.002 0.000 0.274 108 S C -0.928 173.028 174.600 -1.074 0.000 1.124 108 S CA -0.050 57.684 58.200 -0.777 0.000 0.869 108 S CB 1.768 64.816 63.200 -0.253 0.000 1.105 108 S HN 1.635 nan 8.310 nan 0.000 0.472 109 A N 1.224 123.151 122.820 -1.490 0.000 2.606 109 A HA 0.777 5.096 4.320 -0.002 0.000 0.293 109 A C -2.193 174.849 177.584 -0.902 0.000 1.082 109 A CA -0.573 50.790 52.037 -1.123 0.000 0.685 109 A CB 1.688 20.039 19.000 -1.082 0.000 1.284 109 A HN 0.660 nan 8.150 nan 0.000 0.408 110 D N 1.003 121.034 120.400 -0.614 0.000 2.593 110 D HA 0.587 5.226 4.640 -0.002 0.000 0.251 110 D C -1.585 174.511 176.300 -0.340 0.000 1.140 110 D CA -0.100 53.658 54.000 -0.403 0.000 0.855 110 D CB 1.249 41.903 40.800 -0.243 0.000 1.267 110 D HN 0.240 nan 8.370 nan 0.000 0.532 111 I N 2.390 122.789 120.570 -0.285 0.000 2.404 111 I HA 0.362 4.532 4.170 -0.002 0.000 0.293 111 I C 0.294 176.421 176.117 0.017 0.000 0.992 111 I CA -0.198 61.045 61.300 -0.096 0.000 1.149 111 I CB 2.116 40.088 38.000 -0.046 0.000 1.315 111 I HN 0.195 nan 8.210 nan 0.000 0.446 112 T N 4.801 119.410 114.554 0.093 0.000 2.900 112 T HA 0.646 4.995 4.350 -0.002 0.000 0.295 112 T C -0.727 174.067 174.700 0.156 0.000 1.044 112 T CA -0.572 61.599 62.100 0.118 0.000 0.995 112 T CB 2.031 70.970 68.868 0.118 0.000 1.072 112 T HN 0.145 nan 8.240 nan 0.000 0.473 113 V N 3.242 123.235 119.914 0.132 0.000 2.483 113 V HA 0.491 4.610 4.120 -0.002 0.000 0.295 113 V C 0.055 176.237 176.094 0.147 0.000 1.035 113 V CA -0.955 61.417 62.300 0.119 0.000 0.896 113 V CB 1.681 33.555 31.823 0.085 0.000 0.986 113 V HN 0.806 nan 8.190 nan 0.000 0.447 114 N N 3.828 122.629 118.700 0.168 0.000 2.589 114 N HA 0.196 4.935 4.740 -0.002 0.000 0.232 114 N C 0.622 176.199 175.510 0.111 0.000 1.015 114 N CA -0.117 53.044 53.050 0.186 0.000 0.931 114 N CB 1.745 40.439 38.487 0.345 0.000 1.150 114 N HN 0.385 nan 8.380 nan 0.000 0.512 115 V N 4.399 124.367 119.914 0.090 0.000 2.407 115 V HA -0.165 3.954 4.120 -0.002 0.000 0.248 115 V C 2.349 178.481 176.094 0.063 0.000 1.055 115 V CA 1.548 63.890 62.300 0.069 0.000 1.049 115 V CB -0.351 31.509 31.823 0.062 0.000 0.662 115 V HN 0.596 nan 8.190 nan 0.000 0.455 116 R N -0.210 120.330 120.500 0.067 0.000 2.120 116 R HA -0.128 4.211 4.340 -0.002 0.000 0.234 116 R C 2.089 178.426 176.300 0.062 0.000 1.123 116 R CA 1.408 57.543 56.100 0.059 0.000 0.975 116 R CB -0.101 30.233 30.300 0.058 0.000 0.866 116 R HN 0.609 nan 8.270 nan 0.000 0.446 117 E N -0.482 119.765 120.200 0.077 0.000 2.472 117 E HA -0.023 4.326 4.350 -0.002 0.000 0.196 117 E C -0.212 176.408 176.600 0.033 0.000 1.033 117 E CA -0.148 56.293 56.400 0.069 0.000 0.886 117 E CB 0.290 30.056 29.700 0.110 0.000 0.944 117 E HN 0.182 nan 8.360 nan 0.000 0.492 118 N N 0.840 119.561 118.700 0.034 0.000 2.740 118 N HA -0.177 4.562 4.740 -0.002 0.000 0.248 118 N C -1.235 174.261 175.510 -0.024 0.000 1.062 118 N CA 0.796 53.859 53.050 0.022 0.000 0.704 118 N CB -1.793 36.711 38.487 0.029 0.000 0.968 118 N HN 0.357 nan 8.380 nan 0.000 0.547 119 C N -0.939 118.322 119.300 -0.065 0.000 2.802 119 C HA 0.852 5.311 4.460 -0.002 0.000 0.307 119 C C 0.313 175.162 174.990 -0.236 0.000 1.222 119 C CA -1.504 57.382 59.018 -0.220 0.000 1.580 119 C CB 1.117 28.618 27.740 -0.397 0.000 2.119 119 C HN 0.300 nan 8.230 nan 0.000 0.479 120 I N 2.204 122.591 120.570 -0.305 0.000 2.377 120 I HA 0.380 4.549 4.170 -0.002 0.000 0.293 120 I C -0.891 175.022 176.117 -0.341 0.000 0.987 120 I CA -0.389 60.804 61.300 -0.178 0.000 1.185 120 I CB 1.132 39.130 38.000 -0.003 0.000 1.341 120 I HN 0.657 nan 8.210 nan 0.000 0.455 121 Y N 4.747 125.059 120.300 0.019 0.000 2.335 121 Y HA 0.349 4.898 4.550 -0.002 0.000 0.339 121 Y C 0.149 176.083 175.900 0.057 0.000 0.987 121 Y CA -0.323 57.799 58.100 0.037 0.000 1.140 121 Y CB 0.809 39.305 38.460 0.061 0.000 1.173 121 Y HN 0.459 nan 8.280 nan 0.000 0.486 122 H N 4.518 123.620 119.070 0.054 0.000 2.589 122 H HA 0.350 4.905 4.556 -0.002 0.000 0.335 122 H C -1.186 174.245 175.328 0.172 0.000 1.019 122 H CA -0.606 55.502 56.048 0.099 0.000 1.213 122 H CB 1.084 30.904 29.762 0.098 0.000 1.472 122 H HN 0.745 nan 8.280 nan 0.000 0.508 123 E N 3.252 123.428 120.200 -0.039 0.000 2.199 123 E HA 0.311 4.660 4.350 -0.002 0.000 0.265 123 E C -0.723 175.789 176.600 -0.146 0.000 0.882 123 E CA -0.681 55.724 56.400 0.008 0.000 0.759 123 E CB 2.452 32.140 29.700 -0.020 0.000 1.148 123 E HN 0.721 nan 8.360 nan 0.000 0.412 124 S N 0.823 116.505 115.700 -0.030 0.000 2.651 124 S HA 0.746 5.215 4.470 -0.002 0.000 0.279 124 S C -0.442 174.097 174.600 -0.101 0.000 1.148 124 S CA -0.760 57.354 58.200 -0.143 0.000 0.837 124 S CB 1.916 65.069 63.200 -0.079 0.000 1.138 124 S HN 0.400 nan 8.310 nan 0.000 0.478 125 T N -1.008 113.445 114.554 -0.168 0.000 2.893 125 T HA 0.748 5.097 4.350 -0.002 0.000 0.293 125 T C -1.295 173.232 174.700 -0.288 0.000 1.027 125 T CA -0.602 61.355 62.100 -0.238 0.000 0.988 125 T CB 1.192 69.972 68.868 -0.146 0.000 1.043 125 T HN 0.777 nan 8.240 nan 0.000 0.461 126 F N 2.635 122.185 119.950 -0.667 0.000 2.562 126 F HA 0.663 5.190 4.527 -0.001 0.000 0.319 126 F C -2.019 173.408 175.800 -0.621 0.000 1.154 126 F CA -0.960 56.804 58.000 -0.393 0.000 0.931 126 F CB 1.466 40.487 39.000 0.035 0.000 1.198 126 F HN 0.706 nan 8.300 nan 0.000 0.444 127 Y N 3.422 123.647 120.300 -0.125 0.000 2.462 127 Y HA 0.776 5.325 4.550 -0.001 0.000 0.346 127 Y C 0.246 176.048 175.900 -0.163 0.000 0.976 127 Y CA -1.273 56.810 58.100 -0.028 0.000 1.044 127 Y CB 2.476 40.895 38.460 -0.068 0.000 1.230 127 Y HN 0.751 nan 8.280 nan 0.000 0.455 128 G N 0.704 109.615 108.800 0.186 0.000 2.696 128 G HA2 0.668 4.627 3.960 -0.002 0.000 0.295 128 G HA3 0.668 4.627 3.960 -0.002 0.000 0.295 128 G C -1.726 173.242 174.900 0.113 0.000 1.398 128 G CA -0.909 44.259 45.100 0.113 0.000 0.920 128 G HN 0.859 nan 8.290 nan 0.000 0.492 129 V N -1.775 118.116 119.914 -0.039 0.000 3.147 129 V HA 0.749 4.868 4.120 -0.002 0.000 0.306 129 V C -0.182 175.801 176.094 -0.185 0.000 1.209 129 V CA -1.275 61.002 62.300 -0.038 0.000 1.023 129 V CB 1.804 33.607 31.823 -0.033 0.000 1.059 129 V HN 0.921 nan 8.190 nan 0.000 0.435 130 N N 0.155 118.813 118.700 -0.071 0.000 2.727 130 N HA -0.183 4.557 4.740 -0.002 0.000 0.251 130 N C -0.920 174.519 175.510 -0.118 0.000 1.040 130 N CA 1.024 54.032 53.050 -0.069 0.000 0.712 130 N CB -1.313 37.127 38.487 -0.079 0.000 0.912 130 N HN 0.788 nan 8.380 nan 0.000 0.545 131 F N 0.926 120.902 119.950 0.042 0.000 2.424 131 F HA 0.305 4.831 4.527 -0.001 0.000 0.356 131 F C -1.309 174.499 175.800 0.013 0.000 1.110 131 F CA -1.736 56.278 58.000 0.024 0.000 1.161 131 F CB 0.797 39.794 39.000 -0.005 0.000 1.115 131 F HN -0.086 nan 8.300 nan 0.000 0.507 132 P HA 0.044 nan 4.420 nan 0.000 0.268 132 P C 0.099 177.442 177.300 0.072 0.000 1.205 132 P CA 0.074 63.230 63.100 0.094 0.000 0.771 132 P CB 1.039 32.780 31.700 0.067 0.000 0.858 133 A N 3.169 126.018 122.820 0.049 0.000 1.978 133 A HA -0.197 4.122 4.320 -0.002 0.000 0.220 133 A C 1.221 178.803 177.584 -0.005 0.000 1.170 133 A CA 2.011 54.063 52.037 0.025 0.000 0.636 133 A CB -1.003 18.010 19.000 0.022 0.000 0.810 133 A HN 0.650 nan 8.150 nan 0.000 0.448 134 D N -0.961 119.435 120.400 -0.006 0.000 2.340 134 D HA 0.299 4.938 4.640 -0.002 0.000 0.217 134 D C 0.899 177.167 176.300 -0.053 0.000 1.081 134 D CA 0.415 54.398 54.000 -0.029 0.000 0.842 134 D CB -0.605 40.184 40.800 -0.019 0.000 0.934 134 D HN 0.315 nan 8.370 nan 0.000 0.511 135 G N 1.424 110.190 108.800 -0.056 0.000 2.599 135 G HA2 0.304 4.263 3.960 -0.002 0.000 0.264 135 G HA3 0.304 4.263 3.960 -0.002 0.000 0.264 135 G C -1.333 173.437 174.900 -0.216 0.000 1.200 135 G CA -1.188 43.840 45.100 -0.121 0.000 0.896 135 G HN -0.089 nan 8.290 nan 0.000 0.536 136 P HA -0.064 nan 4.420 nan 0.000 0.223 136 P C 1.749 178.821 177.300 -0.381 0.000 1.151 136 P CA 0.387 63.254 63.100 -0.389 0.000 0.787 136 P CB 0.222 31.602 31.700 -0.534 0.000 0.788 137 V N -0.195 119.468 119.914 -0.419 0.000 2.346 137 V HA -0.143 3.976 4.120 -0.002 0.000 0.244 137 V C 2.546 178.456 176.094 -0.306 0.000 1.037 137 V CA 1.536 63.587 62.300 -0.415 0.000 1.029 137 V CB -0.950 30.477 31.823 -0.659 0.000 0.663 137 V HN 0.019 nan 8.190 nan 0.000 0.454 138 M N -0.614 118.855 119.600 -0.219 0.000 2.394 138 M HA 0.012 4.491 4.480 -0.002 0.000 0.264 138 M C 1.728 177.946 176.300 -0.138 0.000 1.073 138 M CA 1.239 56.456 55.300 -0.139 0.000 1.111 138 M CB -0.868 31.697 32.600 -0.058 0.000 1.401 138 M HN 0.192 nan 8.290 nan 0.000 0.448 139 K N 0.785 121.094 120.400 -0.152 0.000 2.444 139 K HA 0.102 4.421 4.320 -0.002 0.000 0.193 139 K C 0.054 176.560 176.600 -0.156 0.000 1.024 139 K CA 0.015 56.220 56.287 -0.135 0.000 1.077 139 K CB 0.085 32.512 32.500 -0.121 0.000 0.833 139 K HN 0.345 nan 8.250 nan 0.000 0.517 140 K N 0.690 120.975 120.400 -0.192 0.000 3.419 140 K HA -0.161 4.158 4.320 -0.002 0.000 0.272 140 K C 0.294 176.785 176.600 -0.182 0.000 0.973 140 K CA 0.391 56.556 56.287 -0.204 0.000 0.749 140 K CB -0.678 31.703 32.500 -0.197 0.000 1.403 140 K HN 0.036 nan 8.250 nan 0.000 0.456 141 M N -0.386 119.099 119.600 -0.193 0.000 2.333 141 M HA 0.001 4.480 4.480 -0.002 0.000 0.257 141 M C 0.898 177.094 176.300 -0.174 0.000 1.078 141 M CA 0.559 55.759 55.300 -0.167 0.000 1.005 141 M CB -0.115 32.389 32.600 -0.160 0.000 1.444 141 M HN 0.340 nan 8.290 nan 0.000 0.496 142 T N -1.276 113.153 114.554 -0.207 0.000 2.899 142 T HA 0.478 4.827 4.350 -0.002 0.000 0.284 142 T C 1.172 175.758 174.700 -0.190 0.000 1.004 142 T CA 0.099 62.074 62.100 -0.208 0.000 1.043 142 T CB 1.749 70.460 68.868 -0.261 0.000 1.013 142 T HN 0.350 nan 8.240 nan 0.000 0.518 143 T N -1.750 112.701 114.554 -0.172 0.000 3.057 143 T HA 0.352 4.701 4.350 -0.002 0.000 0.254 143 T C 0.390 175.010 174.700 -0.132 0.000 0.965 143 T CA -0.309 61.708 62.100 -0.138 0.000 0.978 143 T CB 0.142 68.955 68.868 -0.091 0.000 1.169 143 T HN 0.616 nan 8.240 nan 0.000 0.489 144 N N -0.797 117.813 118.700 -0.150 0.000 3.265 144 N HA 0.246 4.985 4.740 -0.002 0.000 0.235 144 N C -2.168 173.280 175.510 -0.103 0.000 1.343 144 N CA -0.598 52.395 53.050 -0.095 0.000 0.904 144 N CB 0.941 39.431 38.487 0.004 0.000 1.492 144 N HN 0.245 nan 8.380 nan 0.000 0.504 145 W N 1.258 122.586 121.300 0.047 0.000 2.251 145 W HA 0.343 5.002 4.660 -0.002 0.000 0.329 145 W C 1.063 177.602 176.519 0.034 0.000 1.234 145 W CA -0.191 57.185 57.345 0.050 0.000 1.228 145 W CB 0.515 29.994 29.460 0.032 0.000 1.135 145 W HN 0.182 nan 8.180 nan 0.000 0.576 146 E N 2.542 122.918 120.200 0.293 0.000 2.349 146 E HA 0.191 4.540 4.350 -0.002 0.000 0.265 146 E C -1.979 174.701 176.600 0.134 0.000 1.064 146 E CA -1.740 54.756 56.400 0.161 0.000 0.886 146 E CB 0.290 30.055 29.700 0.109 0.000 1.036 146 E HN -0.016 nan 8.360 nan 0.000 0.413 147 P HA -0.057 nan 4.420 nan 0.000 0.267 147 P C -0.885 176.434 177.300 0.031 0.000 1.200 147 P CA 0.259 63.388 63.100 0.050 0.000 0.772 147 P CB 0.662 32.373 31.700 0.019 0.000 0.855 148 S N 1.072 116.792 115.700 0.033 0.000 2.697 148 S HA 0.636 5.105 4.470 -0.002 0.000 0.289 148 S C -1.294 173.320 174.600 0.023 0.000 1.149 148 S CA -0.749 57.459 58.200 0.013 0.000 0.850 148 S CB 1.384 64.562 63.200 -0.036 0.000 1.151 148 S HN 0.556 nan 8.310 nan 0.000 0.491 149 C N 1.548 120.842 119.300 -0.009 0.000 2.407 149 C HA 0.623 5.082 4.460 -0.002 0.000 0.328 149 C C -0.309 174.707 174.990 0.044 0.000 1.137 149 C CA -0.229 58.762 59.018 -0.045 0.000 1.390 149 C CB -0.506 27.099 27.740 -0.226 0.000 1.989 149 C HN 1.009 nan 8.230 nan 0.000 0.432 150 E N 3.848 124.143 120.200 0.157 0.000 2.266 150 E HA 0.363 4.712 4.350 -0.002 0.000 0.277 150 E C -0.640 176.124 176.600 0.272 0.000 1.018 150 E CA -0.375 56.141 56.400 0.193 0.000 0.840 150 E CB 0.880 30.746 29.700 0.277 0.000 1.082 150 E HN 0.704 nan 8.360 nan 0.000 0.395 151 K N 4.862 125.408 120.400 0.244 0.000 2.185 151 K HA 0.304 4.623 4.320 -0.002 0.000 0.269 151 K C -0.960 175.696 176.600 0.094 0.000 0.987 151 K CA -0.562 55.865 56.287 0.234 0.000 0.865 151 K CB 0.684 33.293 32.500 0.181 0.000 1.090 151 K HN 0.381 nan 8.250 nan 0.000 0.450 152 I N 7.089 127.638 120.570 -0.036 0.000 2.378 152 I HA 0.355 4.524 4.170 -0.002 0.000 0.291 152 I C -0.048 176.014 176.117 -0.091 0.000 0.992 152 I CA -0.826 60.388 61.300 -0.144 0.000 1.154 152 I CB 0.959 38.648 38.000 -0.518 0.000 1.315 152 I HN 0.682 nan 8.210 nan 0.000 0.448 153 I N 5.514 126.082 120.570 -0.003 0.000 2.608 153 I HA 0.695 4.864 4.170 -0.002 0.000 0.295 153 I C -2.862 173.266 176.117 0.017 0.000 1.049 153 I CA -2.156 59.169 61.300 0.042 0.000 1.063 153 I CB 2.747 40.771 38.000 0.040 0.000 1.248 153 I HN 0.217 nan 8.210 nan 0.000 0.424 154 P HA 0.354 nan 4.420 nan 0.000 0.288 154 P C -0.877 176.429 177.300 0.011 0.000 1.267 154 P CA -0.328 62.769 63.100 -0.006 0.000 0.815 154 P CB 1.857 33.569 31.700 0.020 0.000 0.989 155 I N 3.512 124.083 120.570 0.001 0.000 2.377 155 I HA 0.183 4.352 4.170 -0.002 0.000 0.282 155 I C 1.489 177.620 176.117 0.025 0.000 1.091 155 I CA -0.420 60.891 61.300 0.018 0.000 1.207 155 I CB -0.873 37.141 38.000 0.023 0.000 1.429 155 I HN 0.378 nan 8.210 nan 0.000 0.491 156 N N 2.583 121.300 118.700 0.027 0.000 2.094 156 N HA -0.229 4.510 4.740 -0.002 0.000 0.191 156 N C 1.955 177.486 175.510 0.034 0.000 1.023 156 N CA 1.676 54.745 53.050 0.032 0.000 0.857 156 N CB 0.175 38.679 38.487 0.029 0.000 1.013 156 N HN 0.622 nan 8.380 nan 0.000 0.426 157 S N 0.514 116.231 115.700 0.029 0.000 2.419 157 S HA -0.173 4.296 4.470 -0.002 0.000 0.235 157 S C 1.491 176.111 174.600 0.033 0.000 1.019 157 S CA 1.068 59.284 58.200 0.027 0.000 0.982 157 S CB -0.094 63.119 63.200 0.022 0.000 0.789 157 S HN 0.404 nan 8.310 nan 0.000 0.490 158 Q N 0.138 119.962 119.800 0.040 0.000 2.189 158 Q HA 0.322 4.661 4.340 -0.002 0.000 0.223 158 Q C -0.574 175.470 176.000 0.074 0.000 0.828 158 Q CA -0.318 55.516 55.803 0.051 0.000 0.967 158 Q CB 0.304 29.072 28.738 0.049 0.000 1.139 158 Q HN 0.468 nan 8.270 nan 0.000 0.497 159 K N 1.214 121.661 120.400 0.078 0.000 3.148 159 K HA -0.193 4.126 4.320 -0.002 0.000 0.267 159 K C -0.277 176.440 176.600 0.195 0.000 0.996 159 K CA 0.703 57.066 56.287 0.127 0.000 0.737 159 K CB -2.018 30.550 32.500 0.115 0.000 1.308 159 K HN 0.477 nan 8.250 nan 0.000 0.470 160 I N -3.329 117.295 120.570 0.090 0.000 3.145 160 I HA 0.677 4.846 4.170 -0.002 0.000 0.313 160 I C -0.440 175.592 176.117 -0.140 0.000 1.122 160 I CA -1.593 59.730 61.300 0.038 0.000 0.987 160 I CB 1.801 39.862 38.000 0.102 0.000 1.236 160 I HN -0.099 nan 8.210 nan 0.000 0.453 161 L N 1.751 122.864 121.223 -0.184 0.000 2.341 161 L HA 0.619 4.958 4.340 -0.002 0.000 0.267 161 L C -0.556 176.404 176.870 0.150 0.000 1.009 161 L CA -0.825 53.948 54.840 -0.111 0.000 0.819 161 L CB 2.068 43.956 42.059 -0.285 0.000 1.323 161 L HN 0.592 nan 8.230 nan 0.000 0.425 162 K N 0.586 121.071 120.400 0.142 0.000 2.259 162 K HA 0.687 5.006 4.320 -0.002 0.000 0.252 162 K C -0.406 176.336 176.600 0.237 0.000 0.936 162 K CA -0.596 55.791 56.287 0.166 0.000 0.810 162 K CB 2.393 34.942 32.500 0.082 0.000 1.143 162 K HN 0.785 nan 8.250 nan 0.000 0.427 163 G N 0.956 109.927 108.800 0.285 0.000 2.452 163 G HA2 0.357 4.316 3.960 -0.002 0.000 0.324 163 G HA3 0.357 4.316 3.960 -0.002 0.000 0.324 163 G C -1.550 173.453 174.900 0.171 0.000 1.214 163 G CA -0.201 45.092 45.100 0.321 0.000 0.947 163 G HN 0.527 nan 8.290 nan 0.000 0.478 164 D N 0.254 120.737 120.400 0.138 0.000 2.686 164 D HA 0.467 5.106 4.640 -0.002 0.000 0.249 164 D C -1.314 175.027 176.300 0.069 0.000 1.260 164 D CA -0.415 53.639 54.000 0.090 0.000 0.910 164 D CB 1.820 42.658 40.800 0.064 0.000 1.323 164 D HN 0.379 nan 8.370 nan 0.000 0.561 165 V N 2.917 122.840 119.914 0.015 0.000 2.777 165 V HA 0.527 4.646 4.120 -0.002 0.000 0.306 165 V C -1.080 174.897 176.094 -0.195 0.000 1.112 165 V CA -0.579 61.676 62.300 -0.075 0.000 0.917 165 V CB 2.096 33.851 31.823 -0.113 0.000 1.018 165 V HN 0.554 nan 8.190 nan 0.000 0.426 166 S N 8.050 123.667 115.700 -0.138 0.000 2.439 166 S HA 0.622 5.091 4.470 -0.002 0.000 0.282 166 S C -0.288 174.192 174.600 -0.200 0.000 1.170 166 S CA -0.558 57.550 58.200 -0.154 0.000 1.054 166 S CB 0.061 63.252 63.200 -0.015 0.000 0.956 166 S HN 0.640 nan 8.310 nan 0.000 0.490 167 M N 4.449 123.803 119.600 -0.409 0.000 2.578 167 M HA 0.440 4.919 4.480 -0.002 0.000 0.321 167 M C -1.526 174.650 176.300 -0.207 0.000 1.182 167 M CA -0.433 54.686 55.300 -0.302 0.000 0.965 167 M CB 1.593 33.691 32.600 -0.836 0.000 1.694 167 M HN 0.605 nan 8.290 nan 0.000 0.461 168 Y N 1.510 121.916 120.300 0.176 0.000 2.346 168 Y HA 0.511 5.060 4.550 -0.001 0.000 0.332 168 Y C -0.518 175.474 175.900 0.153 0.000 0.985 168 Y CA -0.499 57.694 58.100 0.155 0.000 1.112 168 Y CB 1.765 40.268 38.460 0.073 0.000 1.170 168 Y HN 0.517 nan 8.280 nan 0.000 0.447 169 L N 4.725 125.995 121.223 0.079 0.000 2.275 169 L HA 0.389 4.728 4.340 -0.002 0.000 0.288 169 L C -0.714 176.146 176.870 -0.018 0.000 1.046 169 L CA -0.981 53.721 54.840 -0.230 0.000 0.805 169 L CB 1.076 42.856 42.059 -0.466 0.000 1.193 169 L HN 0.525 nan 8.230 nan 0.000 0.426 170 L N 5.207 126.403 121.223 -0.046 0.000 2.371 170 L HA 0.379 4.718 4.340 -0.002 0.000 0.272 170 L C -0.484 176.354 176.870 -0.053 0.000 1.124 170 L CA 0.335 55.169 54.840 -0.011 0.000 0.816 170 L CB 0.861 42.915 42.059 -0.009 0.000 1.129 170 L HN 0.397 nan 8.230 nan 0.000 0.448 171 L N 4.585 125.789 121.223 -0.033 0.000 2.352 171 L HA 0.425 4.764 4.340 -0.002 0.000 0.269 171 L C 1.266 178.101 176.870 -0.058 0.000 1.034 171 L CA -0.851 53.951 54.840 -0.064 0.000 0.806 171 L CB 0.992 43.017 42.059 -0.057 0.000 1.244 171 L HN 0.630 nan 8.230 nan 0.000 0.447 172 K N 0.595 120.951 120.400 -0.074 0.000 2.209 172 K HA -0.160 4.159 4.320 -0.002 0.000 0.204 172 K C 0.797 177.369 176.600 -0.047 0.000 1.048 172 K CA 1.557 57.806 56.287 -0.063 0.000 0.940 172 K CB -0.069 32.388 32.500 -0.072 0.000 0.729 172 K HN 0.695 nan 8.250 nan 0.000 0.451 173 D N -1.230 119.144 120.400 -0.043 0.000 2.328 173 D HA 0.048 4.687 4.640 -0.002 0.000 0.221 173 D C 0.998 177.285 176.300 -0.021 0.000 1.072 173 D CA 0.595 54.577 54.000 -0.031 0.000 0.850 173 D CB 0.383 41.164 40.800 -0.031 0.000 0.922 173 D HN 0.227 nan 8.370 nan 0.000 0.516 174 G N -0.989 107.799 108.800 -0.020 0.000 2.195 174 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.246 174 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.246 174 G C 0.697 175.599 174.900 0.003 0.000 0.984 174 G CA -0.007 45.087 45.100 -0.010 0.000 0.633 174 G HN 0.790 nan 8.290 nan 0.000 0.525 175 G N -0.600 108.204 108.800 0.007 0.000 2.588 175 G HA2 0.614 4.573 3.960 -0.002 0.000 0.278 175 G HA3 0.614 4.573 3.960 -0.002 0.000 0.278 175 G C 0.012 174.949 174.900 0.063 0.000 1.307 175 G CA -0.415 44.705 45.100 0.033 0.000 1.016 175 G HN 0.529 nan 8.290 nan 0.000 0.503 176 R N -1.539 119.032 120.500 0.119 0.000 2.744 176 R HA 0.386 4.725 4.340 -0.002 0.000 0.279 176 R C -1.956 174.508 176.300 0.273 0.000 0.977 176 R CA -0.764 55.458 56.100 0.203 0.000 0.906 176 R CB 2.446 32.911 30.300 0.276 0.000 1.197 176 R HN 0.524 nan 8.270 nan 0.000 0.463 177 Y N 1.980 122.341 120.300 0.101 0.000 2.327 177 Y HA 0.374 4.923 4.550 -0.002 0.000 0.325 177 Y C -0.783 175.169 175.900 0.087 0.000 0.999 177 Y CA -1.076 57.075 58.100 0.086 0.000 1.195 177 Y CB 1.052 39.535 38.460 0.038 0.000 1.132 177 Y HN 0.462 nan 8.280 nan 0.000 0.455 178 R N 4.765 125.135 120.500 -0.217 0.000 2.357 178 R HA 0.640 4.979 4.340 -0.002 0.000 0.296 178 R C -1.310 174.798 176.300 -0.319 0.000 1.052 178 R CA -0.058 55.792 56.100 -0.417 0.000 0.988 178 R CB 0.577 30.618 30.300 -0.431 0.000 1.025 178 R HN 0.823 nan 8.270 nan 0.000 0.469 179 C N 2.820 121.928 119.300 -0.320 0.000 2.802 179 C HA 0.427 4.886 4.460 -0.002 0.000 0.307 179 C C -1.264 173.550 174.990 -0.293 0.000 1.222 179 C CA -0.523 58.289 59.018 -0.343 0.000 1.580 179 C CB 1.973 29.495 27.740 -0.364 0.000 2.119 179 C HN 0.827 nan 8.230 nan 0.000 0.479 180 Q N 2.989 122.706 119.800 -0.139 0.000 2.341 180 Q HA 0.582 4.921 4.340 -0.002 0.000 0.268 180 Q C -1.680 174.401 176.000 0.135 0.000 1.013 180 Q CA -0.135 55.625 55.803 -0.071 0.000 0.798 180 Q CB 0.435 29.154 28.738 -0.032 0.000 1.253 180 Q HN 0.525 nan 8.270 nan 0.000 0.457 181 F N 2.691 122.538 119.950 -0.171 0.000 2.410 181 F HA 0.418 4.944 4.527 -0.002 0.000 0.349 181 F C -0.099 175.671 175.800 -0.050 0.000 1.117 181 F CA -0.958 56.960 58.000 -0.137 0.000 1.104 181 F CB 1.285 40.118 39.000 -0.279 0.000 1.122 181 F HN 0.469 nan 8.300 nan 0.000 0.483 182 D N 2.599 123.098 120.400 0.165 0.000 2.481 182 D HA 0.343 4.982 4.640 -0.002 0.000 0.246 182 D C -0.497 175.830 176.300 0.047 0.000 1.109 182 D CA -0.067 53.986 54.000 0.088 0.000 0.845 182 D CB 2.098 42.935 40.800 0.062 0.000 1.160 182 D HN 0.345 nan 8.370 nan 0.000 0.534 183 T N 1.795 116.347 114.554 -0.003 0.000 2.893 183 T HA 0.488 4.837 4.350 -0.002 0.000 0.291 183 T C 0.006 174.584 174.700 -0.203 0.000 1.028 183 T CA -0.662 61.351 62.100 -0.145 0.000 0.995 183 T CB 1.922 70.546 68.868 -0.408 0.000 1.051 183 T HN 0.160 nan 8.240 nan 0.000 0.470 184 I N 2.676 123.146 120.570 -0.166 0.000 2.406 184 I HA 0.379 4.548 4.170 -0.002 0.000 0.290 184 I C -1.166 174.914 176.117 -0.061 0.000 0.999 184 I CA -0.938 60.339 61.300 -0.039 0.000 1.124 184 I CB 1.386 39.446 38.000 0.100 0.000 1.289 184 I HN 0.704 nan 8.210 nan 0.000 0.441 185 Y N 5.514 125.975 120.300 0.267 0.000 2.328 185 Y HA 0.448 4.997 4.550 -0.001 0.000 0.337 185 Y C 0.100 176.188 175.900 0.314 0.000 0.966 185 Y CA -0.715 57.616 58.100 0.385 0.000 1.136 185 Y CB 1.469 40.140 38.460 0.353 0.000 1.170 185 Y HN 0.297 nan 8.280 nan 0.000 0.470 186 K N 2.580 123.336 120.400 0.594 0.000 2.545 186 K HA 0.701 5.020 4.320 -0.002 0.000 0.252 186 K C -0.711 176.176 176.600 0.478 0.000 0.948 186 K CA -0.857 55.716 56.287 0.477 0.000 0.827 186 K CB 2.140 34.834 32.500 0.323 0.000 1.128 186 K HN 0.740 nan 8.250 nan 0.000 0.429 187 A N 2.532 125.579 122.820 0.379 0.000 2.483 187 A HA 0.057 4.376 4.320 -0.002 0.000 0.238 187 A C 0.778 178.427 177.584 0.109 0.000 1.070 187 A CA 0.124 52.221 52.037 0.100 0.000 0.770 187 A CB 0.294 19.098 19.000 -0.328 0.000 1.008 187 A HN 0.844 nan 8.150 nan 0.000 0.497 188 K N -0.262 120.190 120.400 0.086 0.000 2.228 188 K HA -0.016 4.303 4.320 -0.002 0.000 0.202 188 K C 0.695 177.311 176.600 0.028 0.000 1.051 188 K CA 1.518 57.844 56.287 0.064 0.000 0.960 188 K CB -0.061 32.473 32.500 0.057 0.000 0.743 188 K HN 0.916 nan 8.250 nan 0.000 0.458 189 T N -1.718 112.832 114.554 -0.006 0.000 2.924 189 T HA 0.224 4.573 4.350 -0.002 0.000 0.291 189 T C -0.555 174.118 174.700 -0.045 0.000 1.045 189 T CA -1.075 61.014 62.100 -0.018 0.000 1.015 189 T CB 2.044 70.899 68.868 -0.021 0.000 1.103 189 T HN -0.038 nan 8.240 nan 0.000 0.496 190 E N 2.378 122.561 120.200 -0.029 0.000 2.752 190 E HA 0.128 4.477 4.350 -0.002 0.000 0.241 190 E C -2.223 174.334 176.600 -0.071 0.000 1.016 190 E CA -0.728 55.653 56.400 -0.031 0.000 0.952 190 E CB -0.377 29.314 29.700 -0.015 0.000 0.921 190 E HN 0.400 nan 8.360 nan 0.000 0.515 191 P HA -0.019 nan 4.420 nan 0.000 0.265 191 P C -0.454 176.797 177.300 -0.082 0.000 1.193 191 P CA 0.207 63.215 63.100 -0.153 0.000 0.765 191 P CB 0.696 32.328 31.700 -0.113 0.000 0.823 192 K N 1.529 121.874 120.400 -0.091 0.000 2.404 192 K HA 0.060 4.379 4.320 -0.002 0.000 0.194 192 K C 0.282 176.859 176.600 -0.040 0.000 1.023 192 K CA 0.438 56.696 56.287 -0.050 0.000 1.094 192 K CB 0.284 32.760 32.500 -0.041 0.000 0.841 192 K HN 0.608 nan 8.250 nan 0.000 0.523 193 E N -0.020 120.149 120.200 -0.051 0.000 2.407 193 E HA 0.368 4.717 4.350 -0.002 0.000 0.279 193 E C -1.049 175.548 176.600 -0.006 0.000 1.012 193 E CA -0.873 55.508 56.400 -0.031 0.000 0.800 193 E CB 1.406 31.080 29.700 -0.043 0.000 1.276 193 E HN -0.205 nan 8.360 nan 0.000 0.452 194 M N 1.688 121.297 119.600 0.015 0.000 2.395 194 M HA 0.446 4.925 4.480 -0.002 0.000 0.307 194 M C -2.651 173.660 176.300 0.018 0.000 1.091 194 M CA -2.340 52.992 55.300 0.053 0.000 0.919 194 M CB 1.579 34.212 32.600 0.056 0.000 1.662 194 M HN 0.458 nan 8.290 nan 0.000 0.440 195 P HA 0.296 nan 4.420 nan 0.000 0.276 195 P C -0.843 176.478 177.300 0.035 0.000 1.252 195 P CA -0.269 62.834 63.100 0.005 0.000 0.802 195 P CB 1.060 32.784 31.700 0.040 0.000 1.035 196 D N -0.284 120.119 120.400 0.004 0.000 2.451 196 D HA 0.114 4.753 4.640 -0.002 0.000 0.259 196 D C 0.286 176.631 176.300 0.074 0.000 1.201 196 D CA -0.173 53.831 54.000 0.007 0.000 1.028 196 D CB 0.226 40.964 40.800 -0.104 0.000 1.095 196 D HN 0.451 nan 8.370 nan 0.000 0.539 197 W N 1.438 122.754 121.300 0.026 0.000 2.160 197 W HA 0.170 4.829 4.660 -0.002 0.000 0.352 197 W C -0.283 176.241 176.519 0.008 0.000 1.288 197 W CA -0.024 57.295 57.345 -0.043 0.000 1.279 197 W CB -0.233 29.149 29.460 -0.130 0.000 1.181 197 W HN 0.430 nan 8.180 nan 0.000 0.593 198 H N -0.454 118.609 119.070 -0.011 0.000 2.917 198 H HA 0.501 5.056 4.556 -0.002 0.000 0.299 198 H C -2.042 173.257 175.328 -0.047 0.000 1.418 198 H CA -1.339 54.489 56.048 -0.366 0.000 1.138 198 H CB 0.500 30.090 29.762 -0.286 0.000 1.830 198 H HN 0.459 nan 8.280 nan 0.000 0.514 199 F N 0.031 120.093 119.950 0.186 0.000 2.483 199 F HA 0.637 5.163 4.527 -0.002 0.000 0.329 199 F C 0.306 176.104 175.800 -0.003 0.000 1.064 199 F CA -0.999 57.065 58.000 0.106 0.000 0.986 199 F CB 1.966 41.034 39.000 0.114 0.000 1.218 199 F HN 0.227 nan 8.300 nan 0.000 0.484 200 I N 1.853 122.510 120.570 0.145 0.000 2.468 200 I HA 0.208 4.377 4.170 -0.002 0.000 0.285 200 I C -0.891 175.066 176.117 -0.266 0.000 1.039 200 I CA -0.593 60.619 61.300 -0.146 0.000 1.074 200 I CB 1.773 39.606 38.000 -0.278 0.000 1.228 200 I HN 0.488 nan 8.210 nan 0.000 0.436 201 Q N 5.434 125.060 119.800 -0.289 0.000 2.235 201 Q HA 0.477 4.816 4.340 -0.002 0.000 0.250 201 Q C -1.024 174.762 176.000 -0.357 0.000 0.909 201 Q CA -0.496 55.169 55.803 -0.231 0.000 0.910 201 Q CB 1.903 30.542 28.738 -0.165 0.000 1.223 201 Q HN 0.541 nan 8.270 nan 0.000 0.432 202 H N 1.136 120.157 119.070 -0.081 0.000 2.821 202 H HA 0.439 4.994 4.556 -0.002 0.000 0.373 202 H C -0.984 174.317 175.328 -0.045 0.000 1.165 202 H CA -0.737 55.272 56.048 -0.066 0.000 1.154 202 H CB 2.286 32.010 29.762 -0.064 0.000 1.765 202 H HN 0.358 nan 8.280 nan 0.000 0.549 203 K N 2.199 122.669 120.400 0.116 0.000 2.507 203 K HA 0.361 4.680 4.320 -0.002 0.000 0.252 203 K C -1.786 174.870 176.600 0.093 0.000 0.943 203 K CA -0.769 55.570 56.287 0.088 0.000 0.808 203 K CB 1.540 34.080 32.500 0.068 0.000 1.142 203 K HN 0.265 nan 8.250 nan 0.000 0.426 204 L N 3.898 125.180 121.223 0.098 0.000 2.441 204 L HA 0.508 4.847 4.340 -0.002 0.000 0.270 204 L C -1.660 175.291 176.870 0.134 0.000 0.973 204 L CA -0.265 54.636 54.840 0.101 0.000 0.842 204 L CB 1.606 43.721 42.059 0.094 0.000 1.239 204 L HN 0.717 nan 8.230 nan 0.000 0.406 205 N N 3.080 121.835 118.700 0.092 0.000 2.272 205 N HA 0.647 5.386 4.740 -0.002 0.000 0.305 205 N C -1.372 174.193 175.510 0.093 0.000 1.103 205 N CA -0.735 52.367 53.050 0.087 0.000 0.791 205 N CB 1.812 40.330 38.487 0.053 0.000 1.356 205 N HN 0.658 nan 8.380 nan 0.000 0.486 206 R N 1.805 122.355 120.500 0.083 0.000 2.562 206 R HA 0.342 4.681 4.340 -0.002 0.000 0.298 206 R C -1.266 175.070 176.300 0.060 0.000 0.961 206 R CA -0.587 55.565 56.100 0.086 0.000 0.881 206 R CB 1.133 31.436 30.300 0.006 0.000 1.159 206 R HN 0.646 nan 8.270 nan 0.000 0.450 207 E N 3.745 124.007 120.200 0.103 0.000 2.182 207 E HA 0.098 4.447 4.350 -0.002 0.000 0.258 207 E C -1.465 175.203 176.600 0.113 0.000 0.879 207 E CA -0.757 55.690 56.400 0.077 0.000 0.754 207 E CB 1.319 31.062 29.700 0.072 0.000 1.162 207 E HN 0.633 nan 8.360 nan 0.000 0.419 208 D N 3.165 123.601 120.400 0.061 0.000 2.414 208 D HA 0.053 4.692 4.640 -0.002 0.000 0.242 208 D C 0.188 176.539 176.300 0.084 0.000 1.129 208 D CA 0.314 54.364 54.000 0.084 0.000 0.885 208 D CB 0.692 41.491 40.800 -0.002 0.000 1.198 208 D HN 0.447 nan 8.370 nan 0.000 0.437 209 R N 1.757 122.323 120.500 0.110 0.000 2.590 209 R HA 0.198 4.537 4.340 -0.002 0.000 0.410 209 R C -0.054 176.277 176.300 0.051 0.000 1.010 209 R CA -0.457 55.680 56.100 0.062 0.000 1.155 209 R CB 0.597 30.926 30.300 0.049 0.000 1.455 209 R HN 0.272 nan 8.270 nan 0.000 0.567 210 S N 1.715 117.451 115.700 0.061 0.000 2.576 210 S HA 0.050 4.519 4.470 -0.002 0.000 0.272 210 S C 0.102 174.713 174.600 0.018 0.000 1.352 210 S CA 0.091 58.317 58.200 0.044 0.000 1.021 210 S CB 0.611 63.834 63.200 0.038 0.000 0.887 210 S HN 0.322 nan 8.310 nan 0.000 0.542 211 D N -0.796 119.611 120.400 0.012 0.000 2.781 211 D HA 0.616 5.255 4.640 -0.002 0.000 0.295 211 D C 0.435 176.736 176.300 0.001 0.000 1.143 211 D CA -0.551 53.451 54.000 0.004 0.000 1.076 211 D CB 0.201 41.003 40.800 0.004 0.000 1.444 211 D HN 0.347 nan 8.370 nan 0.000 0.567 212 A N -0.862 121.957 122.820 -0.002 0.000 2.121 212 A HA -0.082 4.237 4.320 -0.002 0.000 0.218 212 A C 1.526 179.111 177.584 0.001 0.000 1.154 212 A CA 1.029 53.064 52.037 -0.003 0.000 0.679 212 A CB -0.464 18.534 19.000 -0.003 0.000 0.795 212 A HN 0.366 nan 8.150 nan 0.000 0.458 213 K N -0.869 119.533 120.400 0.004 0.000 2.335 213 K HA 0.172 4.491 4.320 -0.002 0.000 0.195 213 K C -0.316 176.290 176.600 0.010 0.000 1.058 213 K CA 0.391 56.682 56.287 0.006 0.000 0.988 213 K CB 0.039 32.543 32.500 0.006 0.000 0.880 213 K HN 0.524 nan 8.250 nan 0.000 0.513 214 N N 0.564 119.271 118.700 0.011 0.000 2.242 214 N HA 0.111 4.850 4.740 -0.002 0.000 0.292 214 N C -1.512 174.015 175.510 0.029 0.000 1.125 214 N CA -0.503 52.558 53.050 0.017 0.000 0.783 214 N CB 2.460 40.952 38.487 0.009 0.000 1.558 214 N HN -0.101 nan 8.380 nan 0.000 0.472 215 Q N 2.330 122.158 119.800 0.047 0.000 2.340 215 Q HA 0.344 4.683 4.340 -0.002 0.000 0.259 215 Q C -1.371 174.709 176.000 0.134 0.000 0.964 215 Q CA -0.380 55.483 55.803 0.099 0.000 0.900 215 Q CB 0.420 29.220 28.738 0.103 0.000 1.228 215 Q HN 0.581 nan 8.270 nan 0.000 0.449 216 K N 2.460 122.962 120.400 0.170 0.000 2.556 216 K HA 0.720 5.039 4.320 -0.002 0.000 0.274 216 K C -1.487 175.268 176.600 0.257 0.000 0.966 216 K CA -1.006 55.314 56.287 0.055 0.000 0.865 216 K CB 1.414 33.876 32.500 -0.063 0.000 1.444 216 K HN 0.586 nan 8.250 nan 0.000 0.433 217 W N -0.352 120.894 121.300 -0.090 0.000 2.959 217 W HA 0.425 5.084 4.660 -0.002 0.000 0.358 217 W C -1.908 174.552 176.519 -0.098 0.000 1.228 217 W CA -0.870 56.424 57.345 -0.086 0.000 1.183 217 W CB 1.098 30.503 29.460 -0.091 0.000 1.467 217 W HN 0.751 nan 8.180 nan 0.000 0.578 218 Q N 1.548 121.440 119.800 0.153 0.000 2.353 218 Q HA 0.692 5.031 4.340 -0.002 0.000 0.268 218 Q C -1.645 174.431 176.000 0.125 0.000 1.045 218 Q CA -0.792 55.031 55.803 0.034 0.000 0.811 218 Q CB 1.987 30.756 28.738 0.053 0.000 1.305 218 Q HN 0.692 nan 8.270 nan 0.000 0.447 219 L N 4.605 125.841 121.223 0.022 0.000 2.346 219 L HA 0.614 4.953 4.340 -0.002 0.000 0.276 219 L C -0.677 176.159 176.870 -0.057 0.000 1.006 219 L CA -0.847 54.015 54.840 0.036 0.000 0.817 219 L CB 1.802 43.867 42.059 0.010 0.000 1.272 219 L HN 0.627 nan 8.230 nan 0.000 0.421 220 I N 2.489 123.014 120.570 -0.074 0.000 2.466 220 I HA 0.374 4.543 4.170 -0.002 0.000 0.289 220 I C -0.571 175.444 176.117 -0.170 0.000 1.026 220 I CA -0.359 60.797 61.300 -0.240 0.000 1.078 220 I CB 2.299 40.144 38.000 -0.259 0.000 1.249 220 I HN 0.627 nan 8.210 nan 0.000 0.429 221 E N 5.786 125.849 120.200 -0.228 0.000 2.266 221 E HA 0.418 4.767 4.350 -0.002 0.000 0.268 221 E C -1.677 174.903 176.600 -0.033 0.000 0.879 221 E CA -0.679 55.676 56.400 -0.073 0.000 0.762 221 E CB 2.393 32.082 29.700 -0.019 0.000 1.199 221 E HN 0.659 nan 8.360 nan 0.000 0.422 222 H N 1.456 120.492 119.070 -0.057 0.000 2.689 222 H HA 0.683 5.238 4.556 -0.002 0.000 0.346 222 H C -1.748 173.571 175.328 -0.014 0.000 1.037 222 H CA -0.704 55.322 56.048 -0.037 0.000 1.234 222 H CB 1.660 31.397 29.762 -0.042 0.000 1.572 222 H HN 0.536 nan 8.280 nan 0.000 0.524 223 A N 5.617 128.484 122.820 0.079 0.000 2.486 223 A HA 0.584 4.903 4.320 -0.002 0.000 0.300 223 A C -1.179 176.288 177.584 -0.195 0.000 1.048 223 A CA -0.704 51.242 52.037 -0.151 0.000 0.696 223 A CB 1.153 20.065 19.000 -0.146 0.000 1.278 223 A HN 0.684 nan 8.150 nan 0.000 0.405 224 I N -0.835 119.559 120.570 -0.293 0.000 2.619 224 I HA 0.853 5.022 4.170 -0.002 0.000 0.292 224 I C -0.077 175.861 176.117 -0.299 0.000 1.100 224 I CA -0.995 60.150 61.300 -0.257 0.000 1.043 224 I CB 2.095 39.957 38.000 -0.230 0.000 1.239 224 I HN 0.725 nan 8.210 nan 0.000 0.420 225 A N 4.068 126.650 122.820 -0.396 0.000 2.304 225 A HA 0.911 5.230 4.320 -0.002 0.000 0.301 225 A C 0.053 177.499 177.584 -0.229 0.000 1.132 225 A CA 0.099 51.873 52.037 -0.437 0.000 0.819 225 A CB 0.775 19.108 19.000 -1.113 0.000 1.094 225 A HN 1.146 nan 8.150 nan 0.000 0.492 226 S N 1.340 116.992 115.700 -0.079 0.000 2.661 226 S HA 0.739 5.208 4.470 -0.002 0.000 0.268 226 S C -0.687 173.912 174.600 -0.002 0.000 1.162 226 S CA -1.034 57.149 58.200 -0.027 0.000 0.817 226 S CB 1.034 64.257 63.200 0.039 0.000 1.141 226 S HN 0.737 nan 8.310 nan 0.000 0.477 227 R N 0.322 120.798 120.500 -0.041 0.000 3.024 227 R HA 0.641 4.980 4.340 -0.002 0.000 0.224 227 R C 0.373 176.785 176.300 0.186 0.000 1.490 227 R CA -0.816 55.177 56.100 -0.180 0.000 1.057 227 R CB 0.884 30.999 30.300 -0.308 0.000 1.723 227 R HN 0.793 nan 8.270 nan 0.000 0.520 228 S N -0.121 115.739 115.700 0.266 0.000 2.573 228 S HA 0.120 4.589 4.470 -0.002 0.000 0.277 228 S C 1.050 175.785 174.600 0.224 0.000 1.346 228 S CA 0.305 58.757 58.200 0.421 0.000 1.034 228 S CB 0.867 64.301 63.200 0.391 0.000 0.879 228 S HN 0.558 nan 8.310 nan 0.000 0.528 229 A N 4.506 127.437 122.820 0.186 0.000 2.169 229 A HA 0.254 4.573 4.320 -0.002 0.000 0.212 229 A C 0.520 178.151 177.584 0.079 0.000 1.153 229 A CA 0.285 52.378 52.037 0.095 0.000 0.756 229 A CB -0.224 18.807 19.000 0.052 0.000 0.813 229 A HN 0.618 nan 8.150 nan 0.000 0.471 230 L N 1.327 122.610 121.223 0.101 0.000 2.350 230 L HA 0.347 4.686 4.340 -0.002 0.000 0.275 230 L C -1.638 175.274 176.870 0.070 0.000 1.099 230 L CA -1.785 53.100 54.840 0.075 0.000 0.808 230 L CB -0.236 41.872 42.059 0.080 0.000 1.149 230 L HN 0.176 nan 8.230 nan 0.000 0.442 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P CA 0.000 63.125 63.100 0.042 0.000 0.800 231 P CB 0.000 31.718 31.700 0.030 0.000 0.726