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 2qbf_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.358 176.300 0.096 0.000 1.140 8 M CA 0.000 55.369 55.300 0.115 0.000 0.988 8 M CB 0.000 32.650 32.600 0.083 0.000 1.302 9 L N 0.647 121.907 121.223 0.063 0.000 6.267 9 L HA -0.362 3.978 4.340 0.000 0.000 0.053 9 L C 1.158 178.058 176.870 0.051 0.000 2.435 9 L CA 2.935 57.802 54.840 0.045 0.000 1.548 9 L CB -1.613 40.463 42.059 0.029 0.000 2.870 9 L HN 0.643 nan 8.230 nan 0.000 1.048 10 K N 0.268 120.689 120.400 0.035 0.000 2.362 10 K HA 0.082 4.402 4.320 0.000 0.000 0.202 10 K C 1.779 178.411 176.600 0.053 0.000 1.045 10 K CA 1.390 57.697 56.287 0.033 0.000 0.936 10 K CB -0.547 31.956 32.500 0.005 0.000 0.747 10 K HN 0.583 nan 8.250 nan 0.000 0.467 11 A N 1.066 123.931 122.820 0.074 0.000 1.940 11 A HA -0.105 4.215 4.320 0.000 0.000 0.219 11 A C 2.309 179.989 177.584 0.159 0.000 1.176 11 A CA 1.733 53.830 52.037 0.099 0.000 0.631 11 A CB -1.168 17.953 19.000 0.203 0.000 0.814 11 A HN 0.400 nan 8.150 nan 0.000 0.446 12 G N -0.987 107.899 108.800 0.143 0.000 2.740 12 G HA2 0.208 4.168 3.960 0.000 0.000 0.208 12 G HA3 0.208 4.168 3.960 0.000 0.000 0.208 12 G C 0.337 175.354 174.900 0.195 0.000 1.148 12 G CA 0.860 46.059 45.100 0.165 0.000 0.795 12 G HN 0.412 nan 8.290 nan 0.000 0.526 13 V N 1.511 121.538 119.914 0.188 0.000 2.611 13 V HA 0.306 4.426 4.120 0.000 0.000 0.286 13 V C 0.533 176.726 176.094 0.165 0.000 1.118 13 V CA -0.117 62.282 62.300 0.164 0.000 1.334 13 V CB -0.398 31.484 31.823 0.097 0.000 1.555 13 V HN 0.653 nan 8.190 nan 0.000 0.594 14 H N 0.697 119.733 119.070 -0.056 0.000 2.322 14 H HA -0.003 4.553 4.556 0.000 0.000 0.154 14 H C 0.691 175.584 175.328 -0.724 0.000 0.927 14 H CA 0.477 56.316 56.048 -0.349 0.000 0.678 14 H CB -0.266 29.404 29.762 -0.153 0.000 0.658 14 H HN 0.403 nan 8.280 nan 0.000 0.433 15 F N 2.048 121.765 119.950 -0.388 0.000 1.376 15 F HA -0.158 4.369 4.527 0.000 0.000 0.066 15 F C 1.178 176.647 175.800 -0.551 0.000 0.131 15 F CA 0.812 58.575 58.000 -0.395 0.000 0.283 15 F CB -1.509 37.426 39.000 -0.109 0.000 0.714 15 F HN 0.357 nan 8.300 nan 0.000 0.665 16 G N -0.823 108.188 108.800 0.351 0.000 2.441 16 G HA2 0.375 4.336 3.960 0.000 0.000 0.258 16 G HA3 0.375 4.336 3.960 0.000 0.000 0.258 16 G C -0.937 174.128 174.900 0.274 0.000 1.487 16 G CA 0.760 46.014 45.100 0.257 0.000 1.058 16 G HN 1.526 nan 8.290 nan 0.000 0.552 17 H N -3.489 115.691 119.070 0.183 0.000 2.894 17 H HA 0.363 4.919 4.556 0.000 0.000 0.282 17 H C -1.140 174.284 175.328 0.160 0.000 1.448 17 H CA -0.210 55.925 56.048 0.145 0.000 1.158 17 H CB 0.420 30.210 29.762 0.046 0.000 1.818 17 H HN 0.569 nan 8.280 nan 0.000 0.493 18 Q N 0.107 119.653 119.800 -0.423 0.000 3.135 18 Q HA -0.140 4.200 4.340 0.000 0.000 0.048 18 Q C 0.812 176.782 176.000 -0.050 0.000 1.656 18 Q CA 1.321 56.969 55.803 -0.258 0.000 0.292 18 Q CB -0.843 27.829 28.738 -0.111 0.000 0.586 18 Q HN 0.958 nan 8.270 nan 0.000 0.322 19 T N 1.679 116.143 114.554 -0.150 0.000 2.371 19 T HA -0.183 4.167 4.350 0.000 0.000 0.235 19 T C 0.996 175.626 174.700 -0.118 0.000 1.379 19 T CA 2.091 64.079 62.100 -0.188 0.000 1.284 19 T CB 0.135 68.785 68.868 -0.364 0.000 0.867 19 T HN 0.527 nan 8.240 nan 0.000 0.390 20 R N -0.937 119.403 120.500 -0.267 0.000 2.541 20 R HA 0.206 4.546 4.340 0.000 0.000 0.332 20 R C 1.800 178.232 176.300 0.221 0.000 0.951 20 R CA -0.008 56.096 56.100 0.006 0.000 1.136 20 R CB -0.356 29.889 30.300 -0.092 0.000 1.449 20 R HN 0.527 nan 8.270 nan 0.000 0.531 21 Y N 1.252 121.711 120.300 0.265 0.000 2.181 21 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 21 Y C 1.605 177.722 175.900 0.361 0.000 1.146 21 Y CA 0.459 58.708 58.100 0.247 0.000 1.164 21 Y CB -0.804 37.716 38.460 0.100 0.000 0.982 21 Y HN 0.192 nan 8.280 nan 0.000 0.515 22 W N 1.670 123.003 121.300 0.055 0.000 2.682 22 W HA -0.373 4.288 4.660 0.000 0.000 0.233 22 W C -0.336 176.151 176.519 -0.053 0.000 0.789 22 W CA 0.405 57.682 57.345 -0.113 0.000 1.334 22 W CB -1.232 27.931 29.460 -0.494 0.000 1.231 22 W HN 0.385 nan 8.180 nan 0.000 0.536 23 N N 0.627 118.950 118.700 -0.629 0.000 2.648 23 N HA 0.262 5.002 4.740 0.000 0.000 0.272 23 N C -2.281 172.562 175.510 -1.111 0.000 1.118 23 N CA -0.916 51.637 53.050 -0.829 0.000 0.973 23 N CB 1.655 39.949 38.487 -0.322 0.000 1.565 23 N HN -0.121 nan 8.380 nan 0.000 0.542 24 P HA -0.194 nan 4.420 nan 0.000 0.221 24 P C 0.376 177.469 177.300 -0.346 0.000 1.141 24 P CA 1.303 63.829 63.100 -0.957 0.000 0.794 24 P CB 0.215 31.586 31.700 -0.547 0.000 0.764 25 K N -1.615 118.618 120.400 -0.279 0.000 2.167 25 K HA 0.051 4.371 4.320 0.000 0.000 0.203 25 K C 1.656 178.245 176.600 -0.018 0.000 1.052 25 K CA 0.956 57.175 56.287 -0.113 0.000 0.956 25 K CB -0.243 32.212 32.500 -0.075 0.000 0.735 25 K HN 0.116 nan 8.250 nan 0.000 0.451 26 M N 1.362 120.987 119.600 0.042 0.000 2.595 26 M HA -0.026 4.455 4.480 0.000 0.000 0.248 26 M C 1.782 178.196 176.300 0.189 0.000 1.119 26 M CA 0.808 56.260 55.300 0.253 0.000 1.079 26 M CB -0.344 32.408 32.600 0.254 0.000 1.472 26 M HN 0.047 nan 8.290 nan 0.000 0.501 27 K N 1.715 122.211 120.400 0.160 0.000 2.089 27 K HA -0.170 4.150 4.320 0.000 0.000 0.210 27 K C -1.170 175.418 176.600 -0.020 0.000 1.048 27 K CA 1.685 58.101 56.287 0.216 0.000 0.926 27 K CB -1.395 31.282 32.500 0.296 0.000 0.714 27 K HN 0.164 nan 8.250 nan 0.000 0.448 28 P HA -0.075 nan 4.420 nan 0.000 0.228 28 P C 0.318 177.331 177.300 -0.478 0.000 1.151 28 P CA 0.978 63.794 63.100 -0.473 0.000 0.770 28 P CB -0.084 31.166 31.700 -0.749 0.000 0.786 29 F N -2.254 117.750 119.950 0.090 0.000 2.682 29 F HA 0.277 4.804 4.527 0.000 0.000 0.308 29 F C 1.052 176.929 175.800 0.128 0.000 1.093 29 F CA -0.775 57.280 58.000 0.091 0.000 1.244 29 F CB -0.420 38.626 39.000 0.077 0.000 1.052 29 F HN -0.224 nan 8.300 nan 0.000 0.573 30 I N -0.433 120.284 120.570 0.245 0.000 2.499 30 I HA 0.121 4.292 4.170 0.000 0.000 0.296 30 I C 0.753 177.010 176.117 0.234 0.000 0.992 30 I CA -0.509 60.938 61.300 0.245 0.000 1.297 30 I CB 1.284 39.413 38.000 0.215 0.000 1.410 30 I HN 0.001 nan 8.210 nan 0.000 0.507 31 F N 3.081 123.088 119.950 0.095 0.000 2.394 31 F HA 0.529 5.056 4.527 0.000 0.000 0.269 31 F C 1.082 176.897 175.800 0.024 0.000 1.012 31 F CA 0.784 58.818 58.000 0.055 0.000 1.138 31 F CB -0.088 38.947 39.000 0.058 0.000 1.140 31 F HN 0.396 nan 8.300 nan 0.000 0.623 32 G N -0.854 107.909 108.800 -0.061 0.000 3.135 32 G HA2 0.614 4.574 3.960 0.000 0.000 0.278 32 G HA3 0.614 4.574 3.960 0.000 0.000 0.278 32 G C -1.917 172.933 174.900 -0.085 0.000 1.302 32 G CA -0.461 44.500 45.100 -0.231 0.000 0.880 32 G HN 0.749 nan 8.290 nan 0.000 0.574 33 A N 0.476 123.197 122.820 -0.164 0.000 2.626 33 A HA 0.608 4.929 4.320 0.000 0.000 0.293 33 A C -0.289 177.174 177.584 -0.201 0.000 1.111 33 A CA -0.625 51.272 52.037 -0.234 0.000 0.874 33 A CB 0.405 19.088 19.000 -0.529 0.000 1.451 33 A HN 0.856 nan 8.150 nan 0.000 0.396 34 R N 1.293 121.711 120.500 -0.137 0.000 2.474 34 R HA 0.690 5.030 4.340 0.000 0.000 0.295 34 R C -0.244 175.979 176.300 -0.129 0.000 0.980 34 R CA -0.665 55.361 56.100 -0.123 0.000 0.934 34 R CB 0.437 30.681 30.300 -0.094 0.000 1.101 34 R HN 0.474 nan 8.270 nan 0.000 0.469 35 N N 1.357 119.987 118.700 -0.117 0.000 2.714 35 N HA -0.216 4.524 4.740 0.000 0.000 0.253 35 N C -1.174 174.267 175.510 -0.116 0.000 1.024 35 N CA 1.382 54.370 53.050 -0.103 0.000 0.726 35 N CB -0.825 37.608 38.487 -0.090 0.000 0.908 35 N HN 0.868 nan 8.380 nan 0.000 0.542 36 K N -3.413 116.898 120.400 -0.148 0.000 3.071 36 K HA -0.184 4.137 4.320 0.000 0.000 0.265 36 K C -0.940 175.548 176.600 -0.187 0.000 1.060 36 K CA 0.900 57.083 56.287 -0.174 0.000 0.767 36 K CB -1.407 31.014 32.500 -0.131 0.000 1.241 36 K HN 0.247 nan 8.250 nan 0.000 0.486 37 V N 1.058 120.849 119.914 -0.205 0.000 2.752 37 V HA 0.254 4.374 4.120 0.000 0.000 0.302 37 V C -0.826 175.189 176.094 -0.132 0.000 1.133 37 V CA -0.937 61.290 62.300 -0.122 0.000 0.919 37 V CB 1.222 33.031 31.823 -0.023 0.000 1.026 37 V HN 0.383 nan 8.190 nan 0.000 0.429 38 H N 6.371 125.414 119.070 -0.044 0.000 2.790 38 H HA 0.520 5.076 4.556 0.000 0.000 0.358 38 H C -0.011 175.371 175.328 0.091 0.000 1.103 38 H CA 0.031 56.072 56.048 -0.011 0.000 1.426 38 H CB 0.594 30.352 29.762 -0.007 0.000 1.424 38 H HN 0.495 nan 8.280 nan 0.000 0.599 39 I N 3.376 124.091 120.570 0.242 0.000 2.410 39 I HA 0.193 4.363 4.170 0.000 0.000 0.286 39 I C 0.076 176.368 176.117 0.291 0.000 1.009 39 I CA -0.694 60.764 61.300 0.264 0.000 1.111 39 I CB 0.619 38.771 38.000 0.253 0.000 1.262 39 I HN 0.511 nan 8.210 nan 0.000 0.443 40 I N 4.807 125.521 120.570 0.240 0.000 2.821 40 I HA -0.166 4.005 4.170 0.000 0.000 0.294 40 I C 1.002 177.251 176.117 0.219 0.000 1.210 40 I CA 0.417 61.856 61.300 0.232 0.000 1.430 40 I CB -0.235 37.884 38.000 0.198 0.000 1.356 40 I HN 0.558 nan 8.210 nan 0.000 0.563 41 N N 6.873 125.727 118.700 0.256 0.000 2.400 41 N HA 0.095 4.835 4.740 0.000 0.000 0.267 41 N C 0.771 176.329 175.510 0.079 0.000 1.208 41 N CA 0.015 53.193 53.050 0.213 0.000 0.951 41 N CB 0.489 39.157 38.487 0.301 0.000 1.227 41 N HN 0.567 nan 8.380 nan 0.000 0.488 42 L N 2.258 123.470 121.223 -0.019 0.000 2.187 42 L HA -0.152 4.188 4.340 0.000 0.000 0.213 42 L C 1.695 178.515 176.870 -0.084 0.000 1.100 42 L CA 1.036 55.834 54.840 -0.070 0.000 0.765 42 L CB -0.368 41.651 42.059 -0.067 0.000 0.904 42 L HN 0.626 nan 8.230 nan 0.000 0.437 43 E N 0.218 120.395 120.200 -0.038 0.000 2.339 43 E HA -0.275 4.075 4.350 0.000 0.000 0.201 43 E C 1.920 178.522 176.600 0.004 0.000 1.015 43 E CA 1.266 57.663 56.400 -0.005 0.000 0.841 43 E CB 0.028 29.757 29.700 0.049 0.000 0.754 43 E HN 0.380 nan 8.360 nan 0.000 0.508 44 K N -1.169 119.235 120.400 0.007 0.000 2.491 44 K HA 0.082 4.402 4.320 0.000 0.000 0.211 44 K C 1.581 178.134 176.600 -0.078 0.000 1.210 44 K CA 0.209 56.509 56.287 0.022 0.000 1.003 44 K CB 0.616 33.198 32.500 0.136 0.000 1.009 44 K HN -0.091 nan 8.250 nan 0.000 0.577 45 T N 0.617 115.066 114.554 -0.174 0.000 2.588 45 T HA -0.164 4.186 4.350 0.000 0.000 0.261 45 T C 1.729 175.819 174.700 -1.017 0.000 1.069 45 T CA 1.781 63.615 62.100 -0.443 0.000 1.172 45 T CB -0.454 68.199 68.868 -0.358 0.000 0.863 45 T HN 0.130 nan 8.240 nan 0.000 0.408 46 V N 3.092 122.418 119.914 -0.980 0.000 2.392 46 V HA -0.080 4.040 4.120 0.000 0.000 0.249 46 V C -0.946 175.004 176.094 -0.241 0.000 1.059 46 V CA 1.628 63.433 62.300 -0.824 0.000 1.051 46 V CB -1.381 30.299 31.823 -0.239 0.000 0.658 46 V HN 0.337 nan 8.190 nan 0.000 0.455 47 P HA -0.110 nan 4.420 nan 0.000 0.217 47 P C 2.077 179.405 177.300 0.046 0.000 1.150 47 P CA 1.879 64.973 63.100 -0.011 0.000 0.832 47 P CB -0.136 31.559 31.700 -0.007 0.000 0.787 48 M N -2.820 116.781 119.600 0.002 0.000 2.254 48 M HA -0.092 4.388 4.480 0.000 0.000 0.265 48 M C 1.623 178.089 176.300 0.277 0.000 1.066 48 M CA 1.284 56.641 55.300 0.095 0.000 1.123 48 M CB -0.585 32.026 32.600 0.019 0.000 1.388 48 M HN -0.131 nan 8.290 nan 0.000 0.425 49 F N 2.107 122.132 119.950 0.125 0.000 2.015 49 F HA -0.342 4.185 4.527 0.000 0.000 0.297 49 F C 2.457 178.411 175.800 0.258 0.000 1.141 49 F CA 1.663 59.805 58.000 0.237 0.000 1.192 49 F CB -1.875 37.303 39.000 0.296 0.000 0.957 49 F HN 0.352 nan 8.300 nan 0.000 0.491 50 N N 0.413 119.351 118.700 0.397 0.000 2.043 50 N HA -0.235 4.505 4.740 0.000 0.000 0.193 50 N C 1.752 177.389 175.510 0.211 0.000 1.037 50 N CA 1.450 54.640 53.050 0.232 0.000 0.851 50 N CB -1.033 37.551 38.487 0.162 0.000 1.027 50 N HN 0.355 nan 8.380 nan 0.000 0.422 51 E N 1.185 121.517 120.200 0.220 0.000 2.136 51 E HA -0.212 4.138 4.350 0.000 0.000 0.202 51 E C 1.802 178.613 176.600 0.351 0.000 1.019 51 E CA 1.743 58.285 56.400 0.237 0.000 0.819 51 E CB -0.094 29.730 29.700 0.206 0.000 0.739 51 E HN 0.510 nan 8.360 nan 0.000 0.458 52 A N 0.422 123.483 122.820 0.401 0.000 1.861 52 A HA -0.062 4.258 4.320 0.000 0.000 0.212 52 A C 2.165 179.806 177.584 0.096 0.000 1.199 52 A CA 0.712 53.019 52.037 0.450 0.000 0.613 52 A CB -0.670 18.681 19.000 0.585 0.000 0.846 52 A HN 0.270 nan 8.150 nan 0.000 0.446 53 L N 0.208 121.513 121.223 0.137 0.000 2.089 53 L HA -0.210 4.130 4.340 0.000 0.000 0.213 53 L C 2.671 179.493 176.870 -0.080 0.000 1.079 53 L CA 2.158 56.999 54.840 0.001 0.000 0.758 53 L CB -0.572 41.517 42.059 0.049 0.000 0.891 53 L HN 0.394 nan 8.230 nan 0.000 0.433 54 A N -1.271 121.547 122.820 -0.003 0.000 1.902 54 A HA -0.188 4.132 4.320 0.000 0.000 0.217 54 A C 2.192 179.740 177.584 -0.060 0.000 1.181 54 A CA 1.619 53.648 52.037 -0.014 0.000 0.623 54 A CB -0.551 18.477 19.000 0.046 0.000 0.818 54 A HN 0.480 nan 8.150 nan 0.000 0.443 55 E N -0.235 119.922 120.200 -0.073 0.000 2.085 55 E HA -0.176 4.175 4.350 0.000 0.000 0.194 55 E C 1.978 178.415 176.600 -0.272 0.000 0.994 55 E CA 1.046 57.365 56.400 -0.135 0.000 0.801 55 E CB -0.449 29.123 29.700 -0.214 0.000 0.743 55 E HN 0.484 nan 8.360 nan 0.000 0.453 56 L N 2.276 123.215 121.223 -0.474 0.000 1.971 56 L HA -0.238 4.102 4.340 0.000 0.000 0.215 56 L C 2.261 178.961 176.870 -0.283 0.000 1.072 56 L CA 1.940 56.451 54.840 -0.549 0.000 0.758 56 L CB -1.228 40.448 42.059 -0.638 0.000 0.889 56 L HN 0.240 nan 8.230 nan 0.000 0.433 57 N N -0.047 118.527 118.700 -0.209 0.000 2.149 57 N HA -0.271 4.469 4.740 0.000 0.000 0.188 57 N C 1.952 177.407 175.510 -0.092 0.000 1.019 57 N CA 1.378 54.349 53.050 -0.132 0.000 0.857 57 N CB -0.154 38.269 38.487 -0.106 0.000 0.997 57 N HN 0.289 nan 8.380 nan 0.000 0.426 58 K N 1.094 121.443 120.400 -0.086 0.000 2.034 58 K HA -0.179 4.141 4.320 0.000 0.000 0.214 58 K C 2.141 178.719 176.600 -0.037 0.000 1.051 58 K CA 1.936 58.196 56.287 -0.046 0.000 0.931 58 K CB -0.347 32.136 32.500 -0.027 0.000 0.715 58 K HN 0.498 nan 8.250 nan 0.000 0.446 59 I N -2.093 118.447 120.570 -0.049 0.000 3.030 59 I HA 0.122 4.292 4.170 0.000 0.000 0.270 59 I C 2.112 178.212 176.117 -0.028 0.000 1.211 59 I CA 1.011 62.296 61.300 -0.024 0.000 1.479 59 I CB -0.573 37.424 38.000 -0.005 0.000 1.105 59 I HN -0.046 nan 8.210 nan 0.000 0.447 60 A N 1.761 124.548 122.820 -0.056 0.000 1.972 60 A HA -0.193 4.127 4.320 0.000 0.000 0.219 60 A C 2.538 180.103 177.584 -0.030 0.000 1.169 60 A CA 2.175 54.185 52.037 -0.046 0.000 0.635 60 A CB -1.236 17.719 19.000 -0.076 0.000 0.810 60 A HN 0.659 nan 8.150 nan 0.000 0.446 61 S N 0.478 116.159 115.700 -0.032 0.000 2.387 61 S HA -0.220 4.250 4.470 0.000 0.000 0.230 61 S C 1.461 176.053 174.600 -0.013 0.000 1.035 61 S CA 1.367 59.553 58.200 -0.024 0.000 1.014 61 S CB -0.494 62.693 63.200 -0.021 0.000 0.836 61 S HN 0.645 nan 8.310 nan 0.000 0.466 62 R N 1.479 121.975 120.500 -0.007 0.000 3.192 62 R HA 0.321 4.661 4.340 0.000 0.000 0.264 62 R C 0.071 176.375 176.300 0.008 0.000 1.464 62 R CA -0.094 56.007 56.100 0.001 0.000 1.309 62 R CB -0.351 29.952 30.300 0.005 0.000 1.283 62 R HN 0.357 nan 8.270 nan 0.000 0.584 63 K N 0.077 120.480 120.400 0.004 0.000 3.020 63 K HA -0.159 4.161 4.320 0.000 0.000 0.266 63 K C 0.328 176.950 176.600 0.037 0.000 1.067 63 K CA 0.602 56.896 56.287 0.013 0.000 0.780 63 K CB -1.237 31.272 32.500 0.015 0.000 1.220 63 K HN 0.687 nan 8.250 nan 0.000 0.483 64 G N 1.737 110.556 108.800 0.032 0.000 2.178 64 G HA2 -0.136 3.824 3.960 0.000 0.000 0.244 64 G HA3 -0.136 3.824 3.960 0.000 0.000 0.244 64 G C -0.080 174.883 174.900 0.104 0.000 1.213 64 G CA -0.050 45.081 45.100 0.052 0.000 0.912 64 G HN 0.179 nan 8.290 nan 0.000 0.474 65 K N 2.093 122.579 120.400 0.143 0.000 2.361 65 K HA 0.049 4.370 4.320 0.000 0.000 0.283 65 K C 0.170 176.933 176.600 0.272 0.000 1.078 65 K CA 0.061 56.511 56.287 0.272 0.000 1.041 65 K CB 0.367 32.975 32.500 0.181 0.000 0.932 65 K HN 0.234 nan 8.250 nan 0.000 0.462 66 I N 4.591 125.375 120.570 0.357 0.000 2.377 66 I HA 0.278 4.448 4.170 0.000 0.000 0.293 66 I C -0.025 176.405 176.117 0.521 0.000 0.987 66 I CA -0.689 60.804 61.300 0.322 0.000 1.185 66 I CB 1.127 39.277 38.000 0.250 0.000 1.341 66 I HN 0.498 nan 8.210 nan 0.000 0.455 67 L N 6.489 127.959 121.223 0.411 0.000 2.316 67 L HA 0.459 4.799 4.340 0.000 0.000 0.280 67 L C -1.033 176.132 176.870 0.492 0.000 1.006 67 L CA -0.543 54.592 54.840 0.491 0.000 0.836 67 L CB 1.052 43.309 42.059 0.332 0.000 1.221 67 L HN 0.274 nan 8.230 nan 0.000 0.418 68 F N 3.820 123.995 119.950 0.376 0.000 2.399 68 F HA 0.420 4.947 4.527 0.000 0.000 0.342 68 F C 0.337 176.366 175.800 0.382 0.000 1.106 68 F CA -0.447 57.803 58.000 0.417 0.000 1.196 68 F CB 1.474 40.706 39.000 0.386 0.000 1.163 68 F HN -0.004 nan 8.300 nan 0.000 0.547 69 V N 1.330 121.523 119.914 0.465 0.000 2.588 69 V HA 0.853 4.973 4.120 0.000 0.000 0.304 69 V C -0.084 176.180 176.094 0.284 0.000 1.042 69 V CA -0.826 61.705 62.300 0.384 0.000 0.877 69 V CB 1.703 33.715 31.823 0.316 0.000 0.996 69 V HN 0.908 nan 8.190 nan 0.000 0.425 70 G N 1.804 110.771 108.800 0.278 0.000 3.411 70 G HA2 0.294 4.254 3.960 0.000 0.000 0.298 70 G HA3 0.294 4.254 3.960 0.000 0.000 0.298 70 G C 0.042 175.053 174.900 0.185 0.000 3.379 70 G CA 0.106 45.335 45.100 0.215 0.000 0.608 70 G HN 0.557 nan 8.290 nan 0.000 0.292 71 T N 0.884 115.546 114.554 0.180 0.000 2.978 71 T HA 0.014 4.364 4.350 0.000 0.000 0.262 71 T C 1.367 176.195 174.700 0.214 0.000 1.063 71 T CA 0.530 62.720 62.100 0.150 0.000 1.140 71 T CB -0.115 68.817 68.868 0.107 0.000 0.886 71 T HN 0.658 nan 8.240 nan 0.000 0.470 72 K N 3.205 123.811 120.400 0.344 0.000 2.405 72 K HA 0.032 4.353 4.320 0.000 0.000 0.273 72 K C 1.158 177.832 176.600 0.124 0.000 1.116 72 K CA -0.138 56.295 56.287 0.243 0.000 1.155 72 K CB 0.569 33.154 32.500 0.141 0.000 0.858 72 K HN -0.024 nan 8.250 nan 0.000 0.477 73 R N 4.575 125.137 120.500 0.104 0.000 2.162 73 R HA -0.325 4.015 4.340 0.000 0.000 0.245 73 R C 1.990 178.320 176.300 0.050 0.000 1.129 73 R CA 2.656 58.798 56.100 0.071 0.000 0.940 73 R CB -1.176 29.167 30.300 0.072 0.000 0.875 73 R HN 0.855 nan 8.270 nan 0.000 0.437 74 A N -0.779 122.067 122.820 0.043 0.000 2.042 74 A HA -0.091 4.229 4.320 0.000 0.000 0.222 74 A C 2.211 179.813 177.584 0.030 0.000 1.167 74 A CA 2.326 54.382 52.037 0.032 0.000 0.649 74 A CB -0.794 18.221 19.000 0.025 0.000 0.809 74 A HN 0.676 nan 8.150 nan 0.000 0.457 75 A N -2.030 120.816 122.820 0.043 0.000 2.358 75 A HA 0.374 4.694 4.320 0.000 0.000 0.223 75 A C 1.947 179.559 177.584 0.046 0.000 1.218 75 A CA 1.176 53.241 52.037 0.047 0.000 0.942 75 A CB -0.523 18.516 19.000 0.065 0.000 1.005 75 A HN 0.565 nan 8.150 nan 0.000 0.514 76 S N 1.010 116.735 115.700 0.042 0.000 2.392 76 S HA -0.320 4.150 4.470 0.000 0.000 0.225 76 S C 2.031 176.612 174.600 -0.032 0.000 1.041 76 S CA 2.170 60.376 58.200 0.011 0.000 1.100 76 S CB -0.524 62.659 63.200 -0.029 0.000 1.029 76 S HN 0.656 nan 8.310 nan 0.000 0.424 77 E N 1.039 121.216 120.200 -0.037 0.000 2.108 77 E HA -0.251 4.099 4.350 0.000 0.000 0.203 77 E C 2.153 178.692 176.600 -0.102 0.000 1.022 77 E CA 1.620 57.980 56.400 -0.066 0.000 0.823 77 E CB -0.739 28.942 29.700 -0.033 0.000 0.744 77 E HN 0.632 nan 8.360 nan 0.000 0.456 78 A N 0.906 123.690 122.820 -0.059 0.000 1.892 78 A HA -0.186 4.134 4.320 0.000 0.000 0.218 78 A C 2.552 180.081 177.584 -0.092 0.000 1.188 78 A CA 2.121 54.121 52.037 -0.061 0.000 0.631 78 A CB -0.983 18.009 19.000 -0.013 0.000 0.822 78 A HN 0.250 nan 8.150 nan 0.000 0.447 79 V N 1.431 121.322 119.914 -0.039 0.000 2.252 79 V HA -0.381 3.740 4.120 0.000 0.000 0.249 79 V C 2.600 178.537 176.094 -0.262 0.000 1.056 79 V CA 2.752 65.049 62.300 -0.005 0.000 1.022 79 V CB -1.079 30.837 31.823 0.156 0.000 0.641 79 V HN 0.897 nan 8.190 nan 0.000 0.445 80 K N 1.023 121.126 120.400 -0.495 0.000 2.074 80 K HA -0.272 4.048 4.320 0.000 0.000 0.209 80 K C 1.559 177.623 176.600 -0.893 0.000 1.048 80 K CA 2.599 58.082 56.287 -1.340 0.000 0.926 80 K CB -0.605 31.161 32.500 -1.224 0.000 0.713 80 K HN 0.505 nan 8.250 nan 0.000 0.444 81 D N 0.849 120.959 120.400 -0.484 0.000 2.084 81 D HA -0.084 4.556 4.640 0.000 0.000 0.196 81 D C 2.056 178.164 176.300 -0.318 0.000 0.985 81 D CA 1.828 55.631 54.000 -0.328 0.000 0.826 81 D CB -0.188 40.486 40.800 -0.210 0.000 0.978 81 D HN 0.419 nan 8.370 nan 0.000 0.456 82 A N 0.971 123.606 122.820 -0.310 0.000 1.883 82 A HA -0.101 4.219 4.320 0.000 0.000 0.217 82 A C 2.246 179.505 177.584 -0.543 0.000 1.186 82 A CA 2.089 53.930 52.037 -0.326 0.000 0.624 82 A CB -1.064 17.802 19.000 -0.224 0.000 0.822 82 A HN 0.249 nan 8.150 nan 0.000 0.444 83 A N -1.582 120.747 122.820 -0.819 0.000 2.125 83 A HA 0.108 4.428 4.320 0.000 0.000 0.219 83 A C 1.674 178.982 177.584 -0.461 0.000 1.156 83 A CA 1.306 52.704 52.037 -1.065 0.000 0.671 83 A CB -0.331 18.139 19.000 -0.884 0.000 0.794 83 A HN 0.419 nan 8.150 nan 0.000 0.459 84 L N -0.404 120.613 121.223 -0.344 0.000 2.629 84 L HA 0.205 4.546 4.340 0.000 0.000 0.230 84 L C 1.460 178.214 176.870 -0.193 0.000 1.151 84 L CA 0.714 55.430 54.840 -0.206 0.000 0.924 84 L CB -0.104 41.854 42.059 -0.169 0.000 1.137 84 L HN 0.181 nan 8.230 nan 0.000 0.457 85 S N -1.459 114.106 115.700 -0.225 0.000 2.671 85 S HA 0.142 4.612 4.470 0.000 0.000 0.220 85 S C 0.369 174.880 174.600 -0.147 0.000 0.951 85 S CA 0.061 58.158 58.200 -0.171 0.000 0.932 85 S CB -0.272 62.825 63.200 -0.171 0.000 0.777 85 S HN 0.542 nan 8.310 nan 0.000 0.508 86 C N -0.910 118.291 119.300 -0.165 0.000 3.270 86 C HA 0.107 4.567 4.460 0.000 0.000 0.328 86 C C -0.006 174.860 174.990 -0.207 0.000 1.458 86 C CA -0.607 58.323 59.018 -0.148 0.000 1.138 86 C CB 0.043 27.713 27.740 -0.117 0.000 1.639 86 C HN 0.279 nan 8.230 nan 0.000 0.410 87 D N 0.587 120.867 120.400 -0.199 0.000 2.403 87 D HA 0.060 4.700 4.640 0.000 0.000 0.227 87 D C 0.490 176.455 176.300 -0.559 0.000 0.995 87 D CA 0.858 54.668 54.000 -0.316 0.000 0.928 87 D CB 0.011 40.717 40.800 -0.156 0.000 0.887 87 D HN 0.458 nan 8.370 nan 0.000 0.529 88 Q N -0.566 119.029 119.800 -0.342 0.000 2.474 88 Q HA 0.315 4.655 4.340 0.000 0.000 0.256 88 Q C -0.426 175.330 176.000 -0.407 0.000 1.048 88 Q CA 0.455 56.146 55.803 -0.186 0.000 0.922 88 Q CB 0.550 29.253 28.738 -0.058 0.000 1.288 88 Q HN 0.121 nan 8.270 nan 0.000 0.484 89 F N 0.379 120.476 119.950 0.245 0.000 2.618 89 F HA 0.716 5.243 4.527 0.000 0.000 0.332 89 F C -0.380 175.647 175.800 0.378 0.000 1.061 89 F CA -0.943 57.190 58.000 0.222 0.000 0.974 89 F CB 1.251 40.333 39.000 0.137 0.000 1.310 89 F HN 0.571 nan 8.300 nan 0.000 0.491 90 F N -1.523 118.629 119.950 0.337 0.000 2.685 90 F HA 0.882 5.409 4.527 0.000 0.000 0.315 90 F C -1.980 173.943 175.800 0.205 0.000 1.126 90 F CA -1.457 56.709 58.000 0.276 0.000 0.950 90 F CB 1.580 40.649 39.000 0.114 0.000 1.360 90 F HN 0.163 nan 8.300 nan 0.000 0.469 91 V N 2.614 122.720 119.914 0.319 0.000 2.674 91 V HA 0.233 4.353 4.120 0.000 0.000 0.279 91 V C -1.018 175.235 176.094 0.265 0.000 1.051 91 V CA -0.661 61.708 62.300 0.114 0.000 0.912 91 V CB 1.323 33.145 31.823 -0.003 0.000 1.044 91 V HN 0.908 nan 8.190 nan 0.000 0.464 92 N N 1.550 120.388 118.700 0.230 0.000 2.200 92 N HA 0.165 4.905 4.740 0.000 0.000 0.224 92 N C -0.201 175.184 175.510 -0.208 0.000 1.179 92 N CA -0.272 52.807 53.050 0.049 0.000 0.877 92 N CB 0.151 38.637 38.487 -0.001 0.000 1.072 92 N HN 0.734 nan 8.380 nan 0.000 0.519 93 H N 1.747 120.895 119.070 0.130 0.000 2.860 93 H HA 0.359 4.915 4.556 0.000 0.000 0.312 93 H C -0.365 174.993 175.328 0.049 0.000 0.995 93 H CA -1.020 55.078 56.048 0.084 0.000 1.311 93 H CB 1.155 30.951 29.762 0.057 0.000 1.478 93 H HN 0.074 nan 8.280 nan 0.000 0.508 94 R N 1.870 122.478 120.500 0.180 0.000 2.176 94 R HA -0.246 4.094 4.340 0.000 0.000 0.280 94 R C -1.068 175.308 176.300 0.126 0.000 1.067 94 R CA 0.225 56.407 56.100 0.137 0.000 1.019 94 R CB -1.432 28.935 30.300 0.111 0.000 2.754 94 R HN 0.787 nan 8.270 nan 0.000 0.519 95 W N 5.190 126.482 121.300 -0.015 0.000 2.701 95 W HA 0.118 4.778 4.660 0.000 0.000 0.448 95 W C 0.790 177.291 176.519 -0.030 0.000 1.118 95 W CA 0.043 57.373 57.345 -0.026 0.000 1.608 95 W CB 0.057 29.481 29.460 -0.061 0.000 1.650 95 W HN 0.507 nan 8.180 nan 0.000 0.435 96 L N 4.195 125.396 121.223 -0.038 0.000 2.628 96 L HA -0.084 4.256 4.340 0.000 0.000 0.292 96 L C 1.493 178.439 176.870 0.125 0.000 1.250 96 L CA 0.492 55.324 54.840 -0.014 0.000 0.892 96 L CB 0.013 41.991 42.059 -0.136 0.000 1.138 96 L HN 0.489 nan 8.230 nan 0.000 0.502 97 G N 1.832 110.709 108.800 0.129 0.000 2.508 97 G HA2 0.414 4.374 3.960 0.000 0.000 0.301 97 G HA3 0.414 4.374 3.960 0.000 0.000 0.301 97 G C 0.829 175.804 174.900 0.125 0.000 0.965 97 G CA 0.477 45.678 45.100 0.167 0.000 1.339 97 G HN 1.088 nan 8.290 nan 0.000 0.455 98 G N 2.830 111.752 108.800 0.204 0.000 2.205 98 G HA2 -0.243 3.717 3.960 0.000 0.000 0.180 98 G HA3 -0.243 3.717 3.960 0.000 0.000 0.180 98 G C 1.320 176.270 174.900 0.083 0.000 1.004 98 G CA 0.394 45.573 45.100 0.133 0.000 0.670 98 G HN 1.135 nan 8.290 nan 0.000 0.496 99 M N -0.836 118.746 119.600 -0.030 0.000 2.706 99 M HA 0.434 4.914 4.480 0.000 0.000 0.253 99 M C 1.777 178.102 176.300 0.042 0.000 1.063 99 M CA 1.610 56.816 55.300 -0.157 0.000 1.067 99 M CB -0.133 32.185 32.600 -0.470 0.000 1.423 99 M HN 0.232 nan 8.290 nan 0.000 0.530 100 L N -0.709 120.639 121.223 0.208 0.000 2.738 100 L HA 0.206 4.546 4.340 0.000 0.000 0.175 100 L C 2.362 179.373 176.870 0.235 0.000 1.125 100 L CA 1.310 56.328 54.840 0.297 0.000 0.857 100 L CB -0.360 41.986 42.059 0.478 0.000 1.300 100 L HN 0.291 nan 8.230 nan 0.000 0.499 101 T N -0.610 114.068 114.554 0.206 0.000 2.962 101 T HA -0.099 4.252 4.350 0.000 0.000 0.270 101 T C 0.970 175.744 174.700 0.124 0.000 1.088 101 T CA 1.219 63.399 62.100 0.134 0.000 1.127 101 T CB -0.273 68.653 68.868 0.098 0.000 0.883 101 T HN 0.176 nan 8.240 nan 0.000 0.493 102 N N -0.144 118.635 118.700 0.132 0.000 2.541 102 N HA 0.153 4.893 4.740 0.000 0.000 0.297 102 N C 0.169 175.735 175.510 0.094 0.000 1.503 102 N CA -0.565 52.540 53.050 0.091 0.000 0.919 102 N CB -0.493 38.021 38.487 0.044 0.000 1.305 102 N HN 0.418 nan 8.380 nan 0.000 0.501 103 W N 1.911 123.198 121.300 -0.022 0.000 2.333 103 W HA -0.224 4.436 4.660 0.000 0.000 0.316 103 W C 1.984 178.476 176.519 -0.045 0.000 1.215 103 W CA 2.606 59.923 57.345 -0.046 0.000 1.278 103 W CB 0.109 29.542 29.460 -0.046 0.000 1.154 103 W HN 0.298 nan 8.180 nan 0.000 0.486 104 K N -1.612 118.910 120.400 0.203 0.000 2.144 104 K HA -0.236 4.084 4.320 0.000 0.000 0.209 104 K C 1.615 178.146 176.600 -0.115 0.000 1.047 104 K CA 2.344 58.670 56.287 0.066 0.000 0.927 104 K CB -1.105 31.457 32.500 0.103 0.000 0.716 104 K HN 0.114 nan 8.250 nan 0.000 0.454 105 T N 0.449 114.936 114.554 -0.112 0.000 2.953 105 T HA 0.050 4.401 4.350 0.000 0.000 0.247 105 T C 1.986 176.559 174.700 -0.211 0.000 1.029 105 T CA 0.711 62.732 62.100 -0.132 0.000 1.144 105 T CB 0.007 68.832 68.868 -0.073 0.000 0.870 105 T HN 0.029 nan 8.240 nan 0.000 0.446 106 V N 3.504 123.269 119.914 -0.247 0.000 2.594 106 V HA -0.211 3.909 4.120 0.000 0.000 0.253 106 V C 2.691 178.518 176.094 -0.446 0.000 1.069 106 V CA 1.721 63.843 62.300 -0.296 0.000 1.082 106 V CB -0.866 30.799 31.823 -0.263 0.000 0.680 106 V HN 0.529 nan 8.190 nan 0.000 0.469 107 R N 0.734 120.801 120.500 -0.721 0.000 2.083 107 R HA -0.270 4.071 4.340 0.000 0.000 0.237 107 R C 2.142 178.160 176.300 -0.470 0.000 1.137 107 R CA 2.069 57.643 56.100 -0.876 0.000 0.951 107 R CB -0.790 28.658 30.300 -1.420 0.000 0.851 107 R HN 0.455 nan 8.270 nan 0.000 0.434 108 Q N 1.077 120.667 119.800 -0.350 0.000 2.173 108 Q HA -0.174 4.166 4.340 0.000 0.000 0.208 108 Q C 2.298 178.184 176.000 -0.190 0.000 0.989 108 Q CA 2.542 58.212 55.803 -0.221 0.000 0.872 108 Q CB -0.075 28.564 28.738 -0.165 0.000 0.909 108 Q HN 0.488 nan 8.270 nan 0.000 0.420 109 S N 0.551 116.129 115.700 -0.204 0.000 2.370 109 S HA -0.160 4.311 4.470 0.000 0.000 0.226 109 S C 1.898 176.400 174.600 -0.164 0.000 1.033 109 S CA 1.143 59.243 58.200 -0.167 0.000 1.011 109 S CB -0.291 62.807 63.200 -0.170 0.000 0.852 109 S HN 0.315 nan 8.310 nan 0.000 0.457 110 I N 1.825 122.274 120.570 -0.201 0.000 2.208 110 I HA -0.258 3.912 4.170 0.000 0.000 0.245 110 I C 2.571 178.611 176.117 -0.129 0.000 1.097 110 I CA 1.342 62.542 61.300 -0.167 0.000 1.363 110 I CB -0.357 37.528 38.000 -0.192 0.000 1.051 110 I HN 0.290 nan 8.210 nan 0.000 0.413 111 K N 1.118 121.436 120.400 -0.138 0.000 2.059 111 K HA -0.310 4.010 4.320 0.000 0.000 0.212 111 K C 2.358 178.904 176.600 -0.089 0.000 1.050 111 K CA 1.903 58.130 56.287 -0.102 0.000 0.927 111 K CB -0.116 32.322 32.500 -0.103 0.000 0.714 111 K HN -0.010 nan 8.250 nan 0.000 0.447 112 R N 1.250 121.692 120.500 -0.098 0.000 2.080 112 R HA -0.109 4.231 4.340 0.000 0.000 0.236 112 R C 2.318 178.562 176.300 -0.094 0.000 1.137 112 R CA 1.735 57.780 56.100 -0.091 0.000 0.943 112 R CB -0.970 29.274 30.300 -0.093 0.000 0.846 112 R HN 0.435 nan 8.270 nan 0.000 0.431 113 L N 0.155 121.321 121.223 -0.096 0.000 2.089 113 L HA -0.300 4.040 4.340 0.000 0.000 0.213 113 L C 1.773 178.597 176.870 -0.078 0.000 1.079 113 L CA 1.663 56.450 54.840 -0.089 0.000 0.758 113 L CB -0.229 41.779 42.059 -0.085 0.000 0.891 113 L HN 0.172 nan 8.230 nan 0.000 0.433 114 K N 0.476 120.835 120.400 -0.069 0.000 1.974 114 K HA -0.160 4.160 4.320 0.000 0.000 0.211 114 K C 1.707 178.272 176.600 -0.059 0.000 1.039 114 K CA 1.763 58.019 56.287 -0.053 0.000 0.947 114 K CB -1.025 31.450 32.500 -0.041 0.000 0.735 114 K HN 0.533 nan 8.250 nan 0.000 0.441 115 D N 0.987 121.351 120.400 -0.059 0.000 2.254 115 D HA -0.204 4.436 4.640 0.000 0.000 0.201 115 D C 1.912 178.164 176.300 -0.081 0.000 0.998 115 D CA 1.206 55.172 54.000 -0.058 0.000 0.885 115 D CB -0.453 40.315 40.800 -0.054 0.000 0.915 115 D HN 0.146 nan 8.370 nan 0.000 0.460 116 L N -0.338 120.821 121.223 -0.106 0.000 2.127 116 L HA -0.005 4.335 4.340 0.000 0.000 0.203 116 L C 2.623 179.386 176.870 -0.178 0.000 1.080 116 L CA 0.942 55.684 54.840 -0.164 0.000 0.768 116 L CB -0.319 41.637 42.059 -0.172 0.000 0.924 116 L HN 0.030 nan 8.230 nan 0.000 0.444 117 E N -0.120 120.007 120.200 -0.121 0.000 2.058 117 E HA -0.260 4.090 4.350 0.000 0.000 0.194 117 E C 2.038 178.594 176.600 -0.072 0.000 0.997 117 E CA 2.161 58.505 56.400 -0.094 0.000 0.801 117 E CB -0.115 29.551 29.700 -0.057 0.000 0.746 117 E HN 0.563 nan 8.360 nan 0.000 0.450 118 T N -0.178 114.343 114.554 -0.055 0.000 2.737 118 T HA -0.261 4.089 4.350 0.000 0.000 0.269 118 T C 1.783 176.470 174.700 -0.022 0.000 1.040 118 T CA 1.172 63.255 62.100 -0.029 0.000 1.142 118 T CB -0.200 68.655 68.868 -0.023 0.000 0.861 118 T HN 0.043 nan 8.240 nan 0.000 0.456 119 Q N 1.765 121.530 119.800 -0.058 0.000 1.895 119 Q HA -0.156 4.184 4.340 0.000 0.000 0.217 119 Q C 2.988 179.019 176.000 0.053 0.000 1.003 119 Q CA 2.223 58.008 55.803 -0.030 0.000 0.871 119 Q CB -1.195 27.428 28.738 -0.191 0.000 0.941 119 Q HN 0.814 nan 8.270 nan 0.000 0.421 120 S N 1.375 117.047 115.700 -0.047 0.000 2.390 120 S HA -0.337 4.133 4.470 0.000 0.000 0.234 120 S C 1.972 176.654 174.600 0.136 0.000 1.063 120 S CA 2.043 60.340 58.200 0.162 0.000 1.108 120 S CB -0.743 62.470 63.200 0.021 0.000 0.975 120 S HN 0.445 nan 8.310 nan 0.000 0.442 121 Q N 3.197 123.030 119.800 0.055 0.000 1.985 121 Q HA -0.207 4.133 4.340 0.000 0.000 0.207 121 Q C 1.202 177.234 176.000 0.053 0.000 0.996 121 Q CA 2.120 57.950 55.803 0.045 0.000 0.851 121 Q CB -1.056 27.694 28.738 0.020 0.000 0.921 121 Q HN 0.872 nan 8.270 nan 0.000 0.418 122 D N -1.314 119.117 120.400 0.050 0.000 2.274 122 D HA 0.007 4.647 4.640 0.000 0.000 0.256 122 D C 0.405 176.746 176.300 0.069 0.000 1.274 122 D CA 0.601 54.631 54.000 0.049 0.000 0.998 122 D CB 0.112 40.935 40.800 0.038 0.000 1.139 122 D HN 0.265 nan 8.370 nan 0.000 0.540 123 G N -1.572 107.262 108.800 0.055 0.000 3.936 123 G HA2 0.134 4.094 3.960 0.000 0.000 0.296 123 G HA3 0.134 4.094 3.960 0.000 0.000 0.296 123 G C 0.509 175.443 174.900 0.058 0.000 1.121 123 G CA -0.182 44.949 45.100 0.052 0.000 0.899 123 G HN 0.522 nan 8.290 nan 0.000 0.542 124 T N -0.740 113.868 114.554 0.090 0.000 3.174 124 T HA 0.236 4.586 4.350 0.000 0.000 0.269 124 T C 0.587 175.391 174.700 0.173 0.000 1.017 124 T CA -0.285 61.870 62.100 0.092 0.000 0.899 124 T CB -0.131 68.777 68.868 0.067 0.000 1.077 124 T HN 0.221 nan 8.240 nan 0.000 0.552 125 F N 1.090 121.036 119.950 -0.005 0.000 2.778 125 F HA 0.232 4.759 4.527 0.000 0.000 0.314 125 F C 1.285 177.082 175.800 -0.005 0.000 1.073 125 F CA -0.118 57.879 58.000 -0.006 0.000 1.218 125 F CB 0.302 39.298 39.000 -0.007 0.000 1.037 125 F HN 0.170 nan 8.300 nan 0.000 0.594 126 D N 1.231 121.545 120.400 -0.144 0.000 2.106 126 D HA -0.216 4.424 4.640 0.000 0.000 0.191 126 D C 0.847 177.014 176.300 -0.222 0.000 0.997 126 D CA 1.454 55.313 54.000 -0.236 0.000 0.834 126 D CB -1.035 39.705 40.800 -0.099 0.000 0.956 126 D HN 0.293 nan 8.370 nan 0.000 0.448 127 K N 0.451 120.781 120.400 -0.116 0.000 2.393 127 K HA 0.203 4.523 4.320 0.000 0.000 0.264 127 K C 0.227 176.764 176.600 -0.105 0.000 0.979 127 K CA -0.786 55.451 56.287 -0.082 0.000 0.893 127 K CB -0.024 32.456 32.500 -0.032 0.000 0.967 127 K HN 0.221 nan 8.250 nan 0.000 0.521 128 L N -0.398 120.784 121.223 -0.069 0.000 1.216 128 L HA -0.164 4.176 4.340 0.000 0.000 0.393 128 L C -0.231 176.588 176.870 -0.086 0.000 1.003 128 L CA 1.736 56.541 54.840 -0.057 0.000 1.226 128 L CB -1.953 40.088 42.059 -0.029 0.000 0.676 128 L HN 1.178 nan 8.230 nan 0.000 0.362 129 T N 2.768 117.287 114.554 -0.059 0.000 2.734 129 T HA 0.214 4.564 4.350 0.000 0.000 0.314 129 T C 1.331 175.995 174.700 -0.060 0.000 1.057 129 T CA 0.191 62.255 62.100 -0.060 0.000 1.047 129 T CB 0.347 69.193 68.868 -0.036 0.000 0.991 129 T HN 0.642 nan 8.240 nan 0.000 0.540 130 K N 0.313 120.681 120.400 -0.053 0.000 2.520 130 K HA -0.126 4.194 4.320 0.000 0.000 0.197 130 K C 1.895 178.491 176.600 -0.005 0.000 1.043 130 K CA 1.072 57.338 56.287 -0.034 0.000 0.944 130 K CB -0.557 31.929 32.500 -0.023 0.000 0.770 130 K HN 0.733 nan 8.250 nan 0.000 0.480 131 K N 1.900 122.296 120.400 -0.007 0.000 2.020 131 K HA -0.172 4.148 4.320 0.000 0.000 0.212 131 K C 1.750 178.360 176.600 0.018 0.000 1.050 131 K CA 1.709 57.998 56.287 0.004 0.000 0.929 131 K CB 0.101 32.600 32.500 -0.001 0.000 0.714 131 K HN 0.125 nan 8.250 nan 0.000 0.443 132 E N -1.366 118.848 120.200 0.024 0.000 2.372 132 E HA 0.146 4.496 4.350 0.000 0.000 0.201 132 E C 1.825 178.488 176.600 0.105 0.000 0.938 132 E CA 0.563 56.994 56.400 0.052 0.000 0.944 132 E CB 0.353 30.081 29.700 0.046 0.000 0.937 132 E HN 0.366 nan 8.360 nan 0.000 0.495 133 A N 1.739 124.599 122.820 0.067 0.000 1.851 133 A HA -0.189 4.131 4.320 0.000 0.000 0.216 133 A C 2.162 179.884 177.584 0.230 0.000 1.195 133 A CA 1.202 53.286 52.037 0.080 0.000 0.622 133 A CB -0.744 18.119 19.000 -0.227 0.000 0.831 133 A HN 0.217 nan 8.150 nan 0.000 0.444 134 L N -0.624 120.661 121.223 0.103 0.000 2.129 134 L HA -0.175 4.165 4.340 0.000 0.000 0.212 134 L C 2.558 179.498 176.870 0.117 0.000 1.087 134 L CA 1.901 56.807 54.840 0.111 0.000 0.757 134 L CB -0.477 41.612 42.059 0.050 0.000 0.896 134 L HN 0.450 nan 8.230 nan 0.000 0.434 135 M N -1.654 118.006 119.600 0.101 0.000 2.086 135 M HA -0.231 4.249 4.480 0.000 0.000 0.261 135 M C 2.453 178.790 176.300 0.062 0.000 1.067 135 M CA 1.599 56.939 55.300 0.066 0.000 1.116 135 M CB -0.365 32.266 32.600 0.051 0.000 1.348 135 M HN 0.181 nan 8.290 nan 0.000 0.407 136 R N -0.436 120.130 120.500 0.110 0.000 2.096 136 R HA -0.126 4.214 4.340 0.000 0.000 0.235 136 R C 1.963 178.205 176.300 -0.096 0.000 1.127 136 R CA 1.948 58.044 56.100 -0.007 0.000 0.968 136 R CB -0.272 30.025 30.300 -0.004 0.000 0.861 136 R HN 0.416 nan 8.270 nan 0.000 0.440 137 T N 0.176 114.780 114.554 0.084 0.000 2.701 137 T HA -0.170 4.180 4.350 0.000 0.000 0.263 137 T C 1.727 176.433 174.700 0.010 0.000 1.040 137 T CA 1.513 63.652 62.100 0.066 0.000 1.147 137 T CB -0.324 68.691 68.868 0.244 0.000 0.865 137 T HN 0.239 nan 8.240 nan 0.000 0.426 138 R N 1.535 122.054 120.500 0.031 0.000 2.096 138 R HA -0.143 4.197 4.340 0.000 0.000 0.240 138 R C 2.314 178.600 176.300 -0.023 0.000 1.139 138 R CA 2.106 58.209 56.100 0.006 0.000 0.952 138 R CB -0.534 29.774 30.300 0.013 0.000 0.854 138 R HN 0.599 nan 8.270 nan 0.000 0.436 139 E N -0.155 120.025 120.200 -0.033 0.000 2.058 139 E HA -0.234 4.117 4.350 0.000 0.000 0.194 139 E C 1.950 178.506 176.600 -0.072 0.000 0.997 139 E CA 1.672 58.040 56.400 -0.053 0.000 0.801 139 E CB -0.181 29.483 29.700 -0.059 0.000 0.746 139 E HN 0.416 nan 8.360 nan 0.000 0.450 140 L N 1.037 122.205 121.223 -0.091 0.000 2.042 140 L HA -0.239 4.101 4.340 0.000 0.000 0.210 140 L C 2.357 179.183 176.870 -0.074 0.000 1.076 140 L CA 1.846 56.629 54.840 -0.097 0.000 0.749 140 L CB -0.373 41.612 42.059 -0.122 0.000 0.893 140 L HN 0.207 nan 8.230 nan 0.000 0.432 141 E N -0.480 119.685 120.200 -0.059 0.000 2.045 141 E HA -0.324 4.026 4.350 0.000 0.000 0.212 141 E C 2.163 178.715 176.600 -0.080 0.000 1.039 141 E CA 1.467 57.834 56.400 -0.055 0.000 0.860 141 E CB -0.315 29.361 29.700 -0.040 0.000 0.776 141 E HN 0.193 nan 8.360 nan 0.000 0.467 142 K N 1.134 121.486 120.400 -0.080 0.000 2.044 142 K HA -0.168 4.152 4.320 0.000 0.000 0.210 142 K C 2.239 178.776 176.600 -0.104 0.000 1.049 142 K CA 1.316 57.546 56.287 -0.096 0.000 0.927 142 K CB -0.645 31.813 32.500 -0.071 0.000 0.713 142 K HN 0.175 nan 8.250 nan 0.000 0.443 143 L N 0.565 121.734 121.223 -0.090 0.000 2.081 143 L HA -0.214 4.126 4.340 0.000 0.000 0.212 143 L C 2.287 179.104 176.870 -0.088 0.000 1.080 143 L CA 1.362 56.147 54.840 -0.092 0.000 0.754 143 L CB -0.335 41.669 42.059 -0.091 0.000 0.893 143 L HN 0.135 nan 8.230 nan 0.000 0.433 144 E N 0.184 120.339 120.200 -0.076 0.000 2.150 144 E HA -0.148 4.202 4.350 0.000 0.000 0.193 144 E C 1.800 178.381 176.600 -0.033 0.000 0.985 144 E CA 0.975 57.349 56.400 -0.043 0.000 0.814 144 E CB -0.157 29.530 29.700 -0.021 0.000 0.752 144 E HN 0.545 nan 8.360 nan 0.000 0.466 145 N N -0.533 118.089 118.700 -0.130 0.000 2.058 145 N HA -0.164 4.576 4.740 0.000 0.000 0.191 145 N C 1.744 177.292 175.510 0.064 0.000 1.037 145 N CA 1.637 54.520 53.050 -0.279 0.000 0.848 145 N CB -0.134 38.009 38.487 -0.573 0.000 1.021 145 N HN 0.129 nan 8.380 nan 0.000 0.422 146 S N 1.438 117.117 115.700 -0.035 0.000 2.310 146 S HA 0.085 4.555 4.470 0.000 0.000 0.205 146 S C 2.081 176.595 174.600 -0.143 0.000 1.020 146 S CA 0.220 58.383 58.200 -0.061 0.000 0.939 146 S CB -0.858 62.283 63.200 -0.099 0.000 0.919 146 S HN 0.139 nan 8.310 nan 0.000 0.501 147 L N 2.128 123.263 121.223 -0.147 0.000 2.083 147 L HA 0.093 4.433 4.340 0.000 0.000 0.209 147 L C 2.956 179.737 176.870 -0.148 0.000 1.083 147 L CA 1.019 55.761 54.840 -0.164 0.000 0.752 147 L CB -1.780 40.190 42.059 -0.148 0.000 0.899 147 L HN 0.546 nan 8.230 nan 0.000 0.433 148 G N 0.941 109.678 108.800 -0.105 0.000 2.703 148 G HA2 -0.338 3.622 3.960 0.000 0.000 0.222 148 G HA3 -0.338 3.622 3.960 0.000 0.000 0.222 148 G C 1.323 176.147 174.900 -0.127 0.000 1.183 148 G CA 1.092 46.153 45.100 -0.066 0.000 0.775 148 G HN 0.531 nan 8.290 nan 0.000 0.615 149 G N -0.755 107.811 108.800 -0.391 0.000 3.424 149 G HA2 0.419 4.380 3.960 0.000 0.000 0.263 149 G HA3 0.419 4.380 3.960 0.000 0.000 0.263 149 G C 0.629 175.255 174.900 -0.456 0.000 1.310 149 G CA 0.192 44.760 45.100 -0.887 0.000 1.089 149 G HN 0.552 nan 8.290 nan 0.000 0.534 150 I N -1.246 119.216 120.570 -0.179 0.000 4.604 150 I HA 0.093 4.263 4.170 0.000 0.000 0.384 150 I C 2.075 178.157 176.117 -0.058 0.000 1.155 150 I CA 0.037 61.277 61.300 -0.100 0.000 1.313 150 I CB 0.133 38.019 38.000 -0.191 0.000 2.167 150 I HN 0.194 nan 8.210 nan 0.000 0.704 151 K N -0.203 120.178 120.400 -0.032 0.000 2.211 151 K HA -0.098 4.222 4.320 0.000 0.000 0.204 151 K C 0.001 176.629 176.600 0.047 0.000 1.047 151 K CA 1.396 57.673 56.287 -0.016 0.000 0.935 151 K CB -0.117 32.370 32.500 -0.021 0.000 0.728 151 K HN 0.244 nan 8.250 nan 0.000 0.452 152 D N 1.000 121.476 120.400 0.128 0.000 3.058 152 D HA 0.112 4.752 4.640 0.000 0.000 0.272 152 D C -0.537 175.916 176.300 0.254 0.000 1.350 152 D CA 0.105 54.224 54.000 0.198 0.000 0.863 152 D CB 0.579 41.515 40.800 0.227 0.000 1.064 152 D HN 0.246 nan 8.370 nan 0.000 0.488 153 M N 0.672 120.270 119.600 -0.003 0.000 2.720 153 M HA 0.253 4.734 4.480 0.000 0.000 0.250 153 M C -0.033 176.231 176.300 -0.061 0.000 1.280 153 M CA -0.444 54.659 55.300 -0.328 0.000 0.579 153 M CB 0.866 32.822 32.600 -1.072 0.000 1.469 153 M HN -0.030 nan 8.290 nan 0.000 0.416 154 G N 1.779 110.615 108.800 0.059 0.000 2.764 154 G HA2 0.433 4.393 3.960 0.000 0.000 0.278 154 G HA3 0.433 4.393 3.960 0.000 0.000 0.278 154 G C 0.299 175.006 174.900 -0.321 0.000 0.686 154 G CA 0.646 45.820 45.100 0.124 0.000 2.105 154 G HN 0.880 nan 8.290 nan 0.000 0.562 155 G N 0.401 108.691 108.800 -0.850 0.000 2.307 155 G HA2 0.292 4.252 3.960 0.000 0.000 0.348 155 G HA3 0.292 4.252 3.960 0.000 0.000 0.348 155 G C -0.499 173.924 174.900 -0.796 0.000 1.603 155 G CA -1.232 43.266 45.100 -1.005 0.000 0.961 155 G HN 0.583 nan 8.290 nan 0.000 0.686 156 L N 2.049 122.849 121.223 -0.706 0.000 2.529 156 L HA 0.327 4.667 4.340 0.000 0.000 0.287 156 L C -1.113 175.621 176.870 -0.227 0.000 1.241 156 L CA -0.673 53.934 54.840 -0.389 0.000 0.857 156 L CB -0.402 41.513 42.059 -0.241 0.000 1.113 156 L HN 0.471 nan 8.230 nan 0.000 0.504 157 P HA 0.084 nan 4.420 nan 0.000 0.272 157 P C -0.549 176.763 177.300 0.020 0.000 1.223 157 P CA -0.351 62.739 63.100 -0.016 0.000 0.784 157 P CB 0.895 32.635 31.700 0.067 0.000 0.923 158 D N 0.136 120.571 120.400 0.057 0.000 2.277 158 D HA 0.177 4.817 4.640 0.000 0.000 0.208 158 D C 0.702 177.060 176.300 0.097 0.000 0.962 158 D CA 1.175 55.210 54.000 0.057 0.000 0.865 158 D CB 0.053 40.888 40.800 0.058 0.000 0.939 158 D HN 0.528 nan 8.370 nan 0.000 0.510 159 A N -0.470 122.433 122.820 0.139 0.000 2.608 159 A HA 0.640 4.960 4.320 0.000 0.000 0.292 159 A C -1.887 175.837 177.584 0.235 0.000 1.066 159 A CA -0.653 51.522 52.037 0.231 0.000 0.676 159 A CB 1.016 20.217 19.000 0.335 0.000 1.277 159 A HN 0.082 nan 8.150 nan 0.000 0.413 160 L N 0.685 122.079 121.223 0.284 0.000 2.386 160 L HA 0.854 5.194 4.340 0.000 0.000 0.271 160 L C -1.752 175.320 176.870 0.337 0.000 0.993 160 L CA -0.773 54.214 54.840 0.244 0.000 0.819 160 L CB 1.859 44.006 42.059 0.147 0.000 1.294 160 L HN 0.804 nan 8.230 nan 0.000 0.414 161 F N 5.851 125.818 119.950 0.028 0.000 2.659 161 F HA 0.535 5.062 4.527 0.000 0.000 0.342 161 F C -1.426 174.356 175.800 -0.030 0.000 1.168 161 F CA -0.591 57.375 58.000 -0.055 0.000 1.003 161 F CB 1.521 40.283 39.000 -0.397 0.000 1.267 161 F HN 0.167 nan 8.300 nan 0.000 0.463 162 V N 8.051 127.726 119.914 -0.399 0.000 2.547 162 V HA 0.368 4.488 4.120 0.000 0.000 0.299 162 V C 0.661 176.481 176.094 -0.456 0.000 1.040 162 V CA -0.412 61.730 62.300 -0.263 0.000 0.913 162 V CB 1.624 33.365 31.823 -0.137 0.000 0.992 162 V HN 0.888 nan 8.190 nan 0.000 0.449 163 I N 4.016 124.470 120.570 -0.194 0.000 2.090 163 I HA 0.032 4.202 4.170 0.000 0.000 0.236 163 I C 0.798 176.854 176.117 -0.102 0.000 1.064 163 I CA 1.724 62.948 61.300 -0.128 0.000 1.324 163 I CB -0.105 37.928 38.000 0.053 0.000 1.044 163 I HN 0.918 nan 8.210 nan 0.000 0.399 164 D N -1.342 119.050 120.400 -0.013 0.000 2.342 164 D HA 0.608 5.248 4.640 0.000 0.000 0.243 164 D C 0.601 176.907 176.300 0.010 0.000 1.019 164 D CA 0.183 54.197 54.000 0.022 0.000 0.864 164 D CB 1.925 42.787 40.800 0.102 0.000 1.315 164 D HN 0.273 nan 8.370 nan 0.000 0.468 165 A N 3.011 125.831 122.820 -0.000 0.000 1.835 165 A HA -0.065 4.255 4.320 0.000 0.000 0.213 165 A C 1.564 179.172 177.584 0.041 0.000 1.210 165 A CA 1.186 53.216 52.037 -0.011 0.000 0.605 165 A CB -0.611 18.375 19.000 -0.025 0.000 0.860 165 A HN 0.739 nan 8.150 nan 0.000 0.447 166 D N -0.664 119.767 120.400 0.051 0.000 2.177 166 D HA -0.274 4.366 4.640 0.000 0.000 0.189 166 D C 1.769 178.149 176.300 0.134 0.000 1.002 166 D CA 2.223 56.254 54.000 0.051 0.000 0.845 166 D CB -0.799 40.017 40.800 0.026 0.000 0.960 166 D HN 0.595 nan 8.370 nan 0.000 0.447 167 H N 1.570 120.667 119.070 0.046 0.000 2.252 167 H HA -0.106 4.450 4.556 0.000 0.000 0.292 167 H C 0.912 176.318 175.328 0.130 0.000 1.082 167 H CA 1.679 57.777 56.048 0.082 0.000 1.229 167 H CB -0.095 29.709 29.762 0.070 0.000 1.353 167 H HN 0.054 nan 8.280 nan 0.000 0.488 168 E N 0.445 120.648 120.200 0.004 0.000 2.303 168 E HA -0.025 4.325 4.350 0.000 0.000 0.211 168 E C 1.430 177.915 176.600 -0.192 0.000 1.223 168 E CA 0.401 56.703 56.400 -0.163 0.000 1.344 168 E CB -0.855 28.753 29.700 -0.153 0.000 1.299 168 E HN 0.845 nan 8.360 nan 0.000 0.441 169 H N -0.564 118.408 119.070 -0.164 0.000 2.353 169 H HA -0.120 4.437 4.556 0.000 0.000 0.298 169 H C 1.741 176.931 175.328 -0.230 0.000 1.103 169 H CA 1.157 57.109 56.048 -0.161 0.000 1.293 169 H CB 0.002 29.707 29.762 -0.096 0.000 1.372 169 H HN 0.064 nan 8.280 nan 0.000 0.501 170 I N 1.554 121.493 120.570 -1.051 0.000 2.208 170 I HA -0.263 3.907 4.170 0.000 0.000 0.245 170 I C 2.813 178.467 176.117 -0.771 0.000 1.097 170 I CA 1.296 62.098 61.300 -0.831 0.000 1.363 170 I CB -1.580 36.047 38.000 -0.621 0.000 1.051 170 I HN 0.602 nan 8.210 nan 0.000 0.413 171 A N 1.464 123.636 122.820 -1.080 0.000 1.851 171 A HA -0.201 4.119 4.320 0.000 0.000 0.216 171 A C 2.358 179.476 177.584 -0.777 0.000 1.195 171 A CA 1.676 52.744 52.037 -1.615 0.000 0.622 171 A CB -0.938 17.049 19.000 -1.687 0.000 0.831 171 A HN 0.367 nan 8.150 nan 0.000 0.444 172 I N -0.375 119.904 120.570 -0.485 0.000 2.194 172 I HA -0.322 3.848 4.170 0.000 0.000 0.246 172 I C 2.622 178.604 176.117 -0.226 0.000 1.093 172 I CA 1.865 62.999 61.300 -0.276 0.000 1.355 172 I CB -0.417 37.468 38.000 -0.192 0.000 1.046 172 I HN 0.345 nan 8.210 nan 0.000 0.413 173 K N 1.511 121.765 120.400 -0.244 0.000 2.044 173 K HA -0.237 4.083 4.320 0.000 0.000 0.210 173 K C 1.869 178.386 176.600 -0.140 0.000 1.049 173 K CA 1.970 58.157 56.287 -0.167 0.000 0.927 173 K CB -0.179 32.222 32.500 -0.166 0.000 0.713 173 K HN 0.434 nan 8.250 nan 0.000 0.443 174 E N -0.175 119.917 120.200 -0.180 0.000 2.150 174 E HA -0.137 4.213 4.350 0.000 0.000 0.193 174 E C 1.951 178.523 176.600 -0.046 0.000 0.985 174 E CA 0.929 57.280 56.400 -0.081 0.000 0.814 174 E CB -0.075 29.608 29.700 -0.027 0.000 0.752 174 E HN 0.398 nan 8.360 nan 0.000 0.466 175 A N 2.591 125.359 122.820 -0.087 0.000 1.825 175 A HA -0.241 4.079 4.320 0.000 0.000 0.214 175 A C 1.883 179.439 177.584 -0.047 0.000 1.206 175 A CA 1.879 53.889 52.037 -0.045 0.000 0.609 175 A CB -0.965 17.996 19.000 -0.065 0.000 0.851 175 A HN 0.394 nan 8.150 nan 0.000 0.445 176 N N 1.055 119.712 118.700 -0.071 0.000 2.588 176 N HA -0.203 4.538 4.740 0.000 0.000 0.190 176 N C 1.100 176.585 175.510 -0.042 0.000 1.094 176 N CA 1.572 54.586 53.050 -0.060 0.000 0.921 176 N CB -0.714 37.731 38.487 -0.070 0.000 0.959 176 N HN 0.713 nan 8.380 nan 0.000 0.448 177 N N 1.027 119.705 118.700 -0.037 0.000 2.368 177 N HA -0.053 4.687 4.740 0.000 0.000 0.176 177 N C 1.006 176.508 175.510 -0.012 0.000 1.021 177 N CA 0.457 53.493 53.050 -0.023 0.000 0.888 177 N CB -0.091 38.384 38.487 -0.019 0.000 0.995 177 N HN 0.362 nan 8.380 nan 0.000 0.437 178 L N -0.046 121.172 121.223 -0.009 0.000 2.591 178 L HA 0.302 4.642 4.340 0.000 0.000 0.228 178 L C 1.342 178.207 176.870 -0.009 0.000 1.133 178 L CA 0.435 55.273 54.840 -0.004 0.000 0.880 178 L CB -0.086 41.975 42.059 0.004 0.000 1.033 178 L HN 0.331 nan 8.230 nan 0.000 0.450 179 G N 0.333 109.124 108.800 -0.014 0.000 2.162 179 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 179 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 179 G C 0.343 175.234 174.900 -0.014 0.000 0.976 179 G CA -0.360 44.731 45.100 -0.014 0.000 0.655 179 G HN 0.177 nan 8.290 nan 0.000 0.533 180 I N 1.840 122.402 120.570 -0.015 0.000 2.578 180 I HA 0.163 4.333 4.170 0.000 0.000 0.286 180 I C -1.779 174.312 176.117 -0.044 0.000 1.126 180 I CA -2.424 58.872 61.300 -0.007 0.000 1.380 180 I CB -0.011 37.996 38.000 0.012 0.000 1.408 180 I HN -0.105 nan 8.210 nan 0.000 0.532 181 P HA -0.020 nan 4.420 nan 0.000 0.256 181 P C -0.444 176.609 177.300 -0.413 0.000 1.173 181 P CA 0.234 63.194 63.100 -0.234 0.000 0.768 181 P CB 0.298 31.891 31.700 -0.178 0.000 0.758 182 V N 5.845 125.503 119.914 -0.427 0.000 2.383 182 V HA 0.348 4.469 4.120 0.000 0.000 0.275 182 V C -0.024 175.798 176.094 -0.454 0.000 1.036 182 V CA -0.199 61.907 62.300 -0.323 0.000 0.889 182 V CB 0.015 31.734 31.823 -0.174 0.000 0.985 182 V HN 0.313 nan 8.190 nan 0.000 0.459 183 F N 3.259 123.218 119.950 0.014 0.000 2.444 183 F HA 0.861 5.388 4.527 0.000 0.000 0.342 183 F C 0.389 176.060 175.800 -0.215 0.000 1.121 183 F CA -0.369 57.651 58.000 0.035 0.000 0.997 183 F CB 1.892 40.992 39.000 0.167 0.000 1.130 183 F HN 0.644 nan 8.300 nan 0.000 0.454 184 A N 3.004 125.771 122.820 -0.089 0.000 2.599 184 A HA 0.828 5.148 4.320 0.000 0.000 0.290 184 A C -1.547 175.906 177.584 -0.218 0.000 1.101 184 A CA -0.709 51.137 52.037 -0.319 0.000 0.674 184 A CB 1.276 20.140 19.000 -0.226 0.000 1.277 184 A HN 0.661 nan 8.150 nan 0.000 0.419 185 I N 1.764 122.191 120.570 -0.237 0.000 2.328 185 I HA 0.459 4.629 4.170 0.000 0.000 0.287 185 I C -0.311 175.767 176.117 -0.065 0.000 1.012 185 I CA -0.825 60.395 61.300 -0.134 0.000 1.195 185 I CB 1.483 39.411 38.000 -0.120 0.000 1.350 185 I HN 0.546 nan 8.210 nan 0.000 0.464 186 V N 3.109 122.993 119.914 -0.049 0.000 2.667 186 V HA 0.727 4.848 4.120 0.000 0.000 0.308 186 V C -0.948 175.172 176.094 0.044 0.000 1.048 186 V CA -0.518 61.778 62.300 -0.008 0.000 0.928 186 V CB 2.035 33.839 31.823 -0.032 0.000 1.004 186 V HN 0.753 nan 8.190 nan 0.000 0.444 187 D N 1.586 122.040 120.400 0.090 0.000 2.855 187 D HA 0.366 5.006 4.640 0.000 0.000 0.241 187 D C 0.665 177.045 176.300 0.134 0.000 1.277 187 D CA 0.421 54.505 54.000 0.139 0.000 0.918 187 D CB 1.593 42.506 40.800 0.188 0.000 1.462 187 D HN 1.204 nan 8.370 nan 0.000 0.559 188 T N 2.408 117.058 114.554 0.159 0.000 12.844 188 T HA -0.484 3.866 4.350 0.000 0.000 0.417 188 T C 1.446 176.200 174.700 0.090 0.000 1.443 188 T CA 2.240 64.429 62.100 0.148 0.000 2.363 188 T CB -2.106 66.835 68.868 0.121 0.000 2.817 188 T HN 0.639 nan 8.240 nan 0.000 0.709 189 N N 3.535 122.289 118.700 0.089 0.000 2.334 189 N HA -0.035 4.705 4.740 0.000 0.000 0.187 189 N C 0.670 176.182 175.510 0.004 0.000 1.016 189 N CA 1.446 54.524 53.050 0.048 0.000 0.879 189 N CB -0.897 37.642 38.487 0.087 0.000 0.965 189 N HN 0.791 nan 8.380 nan 0.000 0.438 190 S N 0.439 116.155 115.700 0.027 0.000 2.600 190 S HA 0.069 4.539 4.470 0.000 0.000 0.265 190 S C -0.277 174.319 174.600 -0.006 0.000 1.325 190 S CA -0.362 57.846 58.200 0.014 0.000 1.002 190 S CB 0.862 64.081 63.200 0.031 0.000 0.921 190 S HN 0.397 nan 8.310 nan 0.000 0.554 191 D N 0.961 121.352 120.400 -0.016 0.000 2.453 191 D HA 0.339 4.979 4.640 0.000 0.000 0.238 191 D C -1.562 174.732 176.300 -0.009 0.000 1.088 191 D CA -2.222 51.765 54.000 -0.023 0.000 0.854 191 D CB 1.239 42.013 40.800 -0.042 0.000 1.076 191 D HN 0.109 nan 8.370 nan 0.000 0.533 192 P HA -0.002 nan 4.420 nan 0.000 0.233 192 P C 0.292 177.596 177.300 0.006 0.000 1.167 192 P CA 0.207 63.319 63.100 0.020 0.000 0.770 192 P CB 0.557 32.324 31.700 0.111 0.000 0.837 193 D N 0.142 120.542 120.400 0.000 0.000 2.384 193 D HA -0.057 4.583 4.640 0.000 0.000 0.222 193 D C 1.944 178.226 176.300 -0.031 0.000 0.976 193 D CA 1.101 55.092 54.000 -0.014 0.000 0.915 193 D CB -0.387 40.400 40.800 -0.022 0.000 0.896 193 D HN 0.289 nan 8.370 nan 0.000 0.523 194 G N -0.088 108.689 108.800 -0.038 0.000 2.641 194 G HA2 0.013 3.973 3.960 0.000 0.000 0.211 194 G HA3 0.013 3.973 3.960 0.000 0.000 0.211 194 G C 0.478 175.337 174.900 -0.068 0.000 1.190 194 G CA -0.190 44.878 45.100 -0.054 0.000 0.842 194 G HN 0.145 nan 8.290 nan 0.000 0.585 195 V N 3.051 122.922 119.914 -0.072 0.000 2.493 195 V HA 0.052 4.172 4.120 0.000 0.000 0.292 195 V C 0.766 176.813 176.094 -0.079 0.000 1.016 195 V CA 0.761 63.010 62.300 -0.084 0.000 1.097 195 V CB 0.892 32.669 31.823 -0.077 0.000 0.947 195 V HN 0.651 nan 8.190 nan 0.000 0.479 196 D N 2.630 122.976 120.400 -0.090 0.000 2.349 196 D HA 0.003 4.643 4.640 0.000 0.000 0.224 196 D C 0.022 176.225 176.300 -0.161 0.000 1.029 196 D CA 0.511 54.450 54.000 -0.101 0.000 0.879 196 D CB -0.081 40.677 40.800 -0.070 0.000 0.906 196 D HN 0.459 nan 8.370 nan 0.000 0.528 197 F N 0.979 120.835 119.950 -0.157 0.000 2.769 197 F HA 0.244 4.771 4.527 0.000 0.000 0.358 197 F C -0.324 175.462 175.800 -0.023 0.000 1.285 197 F CA -1.126 56.853 58.000 -0.035 0.000 1.199 197 F CB 1.186 40.237 39.000 0.084 0.000 1.558 197 F HN -0.292 nan 8.300 nan 0.000 0.583 198 V N 3.908 123.801 119.914 -0.036 0.000 2.788 198 V HA 0.018 4.138 4.120 0.000 0.000 0.307 198 V C 0.512 176.548 176.094 -0.098 0.000 1.069 198 V CA 0.458 62.673 62.300 -0.142 0.000 1.173 198 V CB 0.717 32.310 31.823 -0.383 0.000 0.925 198 V HN 0.404 nan 8.190 nan 0.000 0.492 199 I N 5.665 126.168 120.570 -0.113 0.000 2.796 199 I HA 0.251 4.421 4.170 0.000 0.000 0.279 199 I C -2.360 173.730 176.117 -0.044 0.000 1.289 199 I CA -1.462 59.813 61.300 -0.042 0.000 1.021 199 I CB 1.766 39.715 38.000 -0.084 0.000 1.414 199 I HN 0.459 nan 8.210 nan 0.000 0.562 200 P HA 0.053 nan 4.420 nan 0.000 0.250 200 P C 0.133 177.528 177.300 0.158 0.000 1.198 200 P CA 0.792 63.875 63.100 -0.028 0.000 1.118 200 P CB 0.413 32.063 31.700 -0.084 0.000 1.208 201 G N 2.533 111.446 108.800 0.188 0.000 2.690 201 G HA2 0.228 4.188 3.960 0.000 0.000 0.291 201 G HA3 0.228 4.188 3.960 0.000 0.000 0.291 201 G C -1.219 173.828 174.900 0.245 0.000 1.403 201 G CA -1.004 44.309 45.100 0.356 0.000 0.864 201 G HN 0.400 nan 8.290 nan 0.000 0.480 202 N N -0.426 118.435 118.700 0.269 0.000 2.427 202 N HA 0.105 4.845 4.740 0.000 0.000 0.269 202 N C 1.175 176.695 175.510 0.017 0.000 1.235 202 N CA 0.305 53.373 53.050 0.030 0.000 0.934 202 N CB 0.599 38.928 38.487 -0.263 0.000 1.121 202 N HN 0.581 nan 8.380 nan 0.000 0.480 203 D N 1.317 121.768 120.400 0.085 0.000 2.392 203 D HA -0.084 4.556 4.640 0.000 0.000 0.228 203 D C 0.028 176.325 176.300 -0.006 0.000 1.003 203 D CA 0.512 54.557 54.000 0.075 0.000 0.917 203 D CB 0.297 41.186 40.800 0.148 0.000 0.890 203 D HN 0.520 nan 8.370 nan 0.000 0.532 204 D N -0.754 119.506 120.400 -0.232 0.000 2.723 204 D HA 0.596 5.236 4.640 0.000 0.000 0.247 204 D C -1.068 175.089 176.300 -0.239 0.000 1.134 204 D CA -0.019 53.828 54.000 -0.255 0.000 1.099 204 D CB 1.095 41.652 40.800 -0.405 0.000 1.287 204 D HN 0.207 nan 8.370 nan 0.000 0.634 205 A N 0.100 122.812 122.820 -0.180 0.000 2.348 205 A HA -0.134 4.186 4.320 0.000 0.000 0.653 205 A C 1.071 178.620 177.584 -0.059 0.000 0.215 205 A CA 0.285 52.248 52.037 -0.122 0.000 0.165 205 A CB -1.361 17.524 19.000 -0.191 0.000 3.786 205 A HN 0.481 nan 8.150 nan 0.000 0.522 206 I N 2.053 122.607 120.570 -0.027 0.000 2.315 206 I HA -0.235 3.935 4.170 0.000 0.000 0.251 206 I C 2.329 178.442 176.117 -0.006 0.000 1.125 206 I CA 2.453 63.748 61.300 -0.008 0.000 1.392 206 I CB -1.124 36.875 38.000 -0.001 0.000 1.065 206 I HN 0.874 nan 8.210 nan 0.000 0.424 207 R N 1.348 121.841 120.500 -0.011 0.000 2.090 207 R HA 0.000 4.340 4.340 0.000 0.000 0.228 207 R C 2.367 178.667 176.300 -0.000 0.000 1.110 207 R CA 1.491 57.589 56.100 -0.003 0.000 0.973 207 R CB -0.388 29.913 30.300 0.002 0.000 0.869 207 R HN 0.334 nan 8.270 nan 0.000 0.440 208 A N 0.056 122.872 122.820 -0.007 0.000 1.873 208 A HA -0.103 4.217 4.320 0.000 0.000 0.215 208 A C 2.193 179.794 177.584 0.028 0.000 1.186 208 A CA 1.728 53.773 52.037 0.014 0.000 0.616 208 A CB -0.892 18.115 19.000 0.012 0.000 0.823 208 A HN 0.230 nan 8.150 nan 0.000 0.442 209 V N -1.021 118.911 119.914 0.029 0.000 2.237 209 V HA -0.242 3.878 4.120 0.000 0.000 0.245 209 V C 2.579 178.721 176.094 0.080 0.000 1.046 209 V CA 2.655 64.995 62.300 0.066 0.000 1.007 209 V CB -2.402 29.456 31.823 0.058 0.000 0.638 209 V HN 0.625 nan 8.190 nan 0.000 0.445 210 T N -0.574 114.005 114.554 0.041 0.000 2.759 210 T HA -0.215 4.135 4.350 0.000 0.000 0.269 210 T C 2.015 176.720 174.700 0.008 0.000 1.042 210 T CA 1.704 63.817 62.100 0.022 0.000 1.140 210 T CB -0.660 68.205 68.868 -0.004 0.000 0.864 210 T HN 0.279 nan 8.240 nan 0.000 0.455 211 L N 0.007 121.233 121.223 0.004 0.000 1.965 211 L HA -0.195 4.145 4.340 0.000 0.000 0.226 211 L C 2.390 179.225 176.870 -0.058 0.000 1.083 211 L CA 2.286 57.109 54.840 -0.029 0.000 0.790 211 L CB -1.152 40.892 42.059 -0.025 0.000 0.898 211 L HN 0.318 nan 8.230 nan 0.000 0.439 212 Y N -0.634 119.594 120.300 -0.120 0.000 2.395 212 Y HA -0.118 4.432 4.550 0.000 0.000 0.293 212 Y C 2.622 178.491 175.900 -0.051 0.000 1.123 212 Y CA 0.713 58.730 58.100 -0.139 0.000 1.227 212 Y CB 0.069 38.437 38.460 -0.155 0.000 1.012 212 Y HN 0.151 nan 8.280 nan 0.000 0.552 213 L N -1.042 120.286 121.223 0.175 0.000 2.013 213 L HA -0.276 4.064 4.340 0.000 0.000 0.212 213 L C 2.479 179.368 176.870 0.031 0.000 1.073 213 L CA 1.774 56.720 54.840 0.177 0.000 0.753 213 L CB -0.898 41.258 42.059 0.162 0.000 0.890 213 L HN 0.381 nan 8.230 nan 0.000 0.432 214 G N -1.628 107.144 108.800 -0.047 0.000 2.403 214 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 214 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 214 G C 1.699 176.500 174.900 -0.164 0.000 1.154 214 G CA 0.633 45.673 45.100 -0.101 0.000 0.784 214 G HN 0.507 nan 8.290 nan 0.000 0.538 215 A N 0.879 123.547 122.820 -0.254 0.000 1.873 215 A HA -0.077 4.243 4.320 0.000 0.000 0.218 215 A C 2.747 180.114 177.584 -0.361 0.000 1.193 215 A CA 3.130 54.927 52.037 -0.401 0.000 0.629 215 A CB -1.073 17.452 19.000 -0.792 0.000 0.826 215 A HN 0.871 nan 8.150 nan 0.000 0.447 216 V N -1.961 117.740 119.914 -0.354 0.000 2.261 216 V HA -0.110 4.010 4.120 0.000 0.000 0.246 216 V C 2.680 178.666 176.094 -0.180 0.000 1.047 216 V CA 1.929 64.033 62.300 -0.327 0.000 1.015 216 V CB -1.917 29.557 31.823 -0.580 0.000 0.642 216 V HN 0.628 nan 8.190 nan 0.000 0.446 217 A N 1.186 123.962 122.820 -0.072 0.000 1.896 217 A HA -0.207 4.114 4.320 0.000 0.000 0.220 217 A C 2.557 180.084 177.584 -0.096 0.000 1.206 217 A CA 3.682 55.691 52.037 -0.046 0.000 0.647 217 A CB -1.426 17.507 19.000 -0.112 0.000 0.828 217 A HN 1.075 nan 8.150 nan 0.000 0.455 218 A N -0.572 122.174 122.820 -0.124 0.000 1.849 218 A HA -0.188 4.132 4.320 0.000 0.000 0.217 218 A C 2.370 179.886 177.584 -0.113 0.000 1.202 218 A CA 3.123 55.089 52.037 -0.118 0.000 0.629 218 A CB -1.792 17.131 19.000 -0.129 0.000 0.834 218 A HN 0.823 nan 8.150 nan 0.000 0.447 219 T N -1.049 113.423 114.554 -0.137 0.000 2.869 219 T HA -0.140 4.210 4.350 0.000 0.000 0.270 219 T C 1.641 176.273 174.700 -0.113 0.000 1.082 219 T CA 1.524 63.547 62.100 -0.128 0.000 1.123 219 T CB -0.710 68.063 68.868 -0.158 0.000 0.856 219 T HN 0.147 nan 8.240 nan 0.000 0.499 220 V N 2.761 122.612 119.914 -0.106 0.000 2.302 220 V HA -0.156 3.964 4.120 0.000 0.000 0.243 220 V C 2.881 178.935 176.094 -0.068 0.000 1.036 220 V CA 1.855 64.108 62.300 -0.079 0.000 1.020 220 V CB -0.680 31.122 31.823 -0.034 0.000 0.657 220 V HN 0.575 nan 8.190 nan 0.000 0.453 221 R N 0.507 120.964 120.500 -0.072 0.000 2.081 221 R HA -0.152 4.188 4.340 0.000 0.000 0.235 221 R C 1.992 178.256 176.300 -0.061 0.000 1.131 221 R CA 1.793 57.852 56.100 -0.068 0.000 0.960 221 R CB -0.583 29.672 30.300 -0.075 0.000 0.856 221 R HN 0.357 nan 8.270 nan 0.000 0.436 222 E N 0.607 120.768 120.200 -0.064 0.000 2.274 222 E HA -0.046 4.304 4.350 0.000 0.000 0.194 222 E C 2.047 178.615 176.600 -0.052 0.000 0.996 222 E CA 1.032 57.398 56.400 -0.057 0.000 0.840 222 E CB -0.012 29.652 29.700 -0.060 0.000 0.772 222 E HN 0.628 nan 8.360 nan 0.000 0.491 223 G N 2.331 111.096 108.800 -0.059 0.000 2.446 223 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 223 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 223 G C 1.071 175.946 174.900 -0.041 0.000 1.168 223 G CA 0.266 45.333 45.100 -0.055 0.000 0.771 223 G HN 0.232 nan 8.290 nan 0.000 0.551 224 R N 1.047 121.523 120.500 -0.039 0.000 4.154 224 R HA 0.393 4.733 4.340 0.000 0.000 0.186 224 R C -0.060 176.223 176.300 -0.027 0.000 1.750 224 R CA 0.334 56.416 56.100 -0.030 0.000 1.431 224 R CB -0.716 29.567 30.300 -0.029 0.000 1.383 224 R HN 0.086 nan 8.270 nan 0.000 0.788 225 S N 0.000 115.685 115.700 -0.026 0.000 2.498 225 S HA 0.000 4.470 4.470 0.000 0.000 0.327 225 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 225 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517