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 2qbb_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 0.000 176.295 176.300 -0.009 0.000 1.140 8 M CA 0.000 55.324 55.300 0.039 0.000 0.988 8 M CB 0.000 32.637 32.600 0.062 0.000 1.302 9 L N 0.586 121.813 121.223 0.006 0.000 4.244 9 L HA -0.431 3.909 4.340 0.000 0.000 0.053 9 L C 1.372 178.239 176.870 -0.004 0.000 3.875 9 L CA 3.179 58.016 54.840 -0.004 0.000 1.095 9 L CB -1.358 40.689 42.059 -0.021 0.000 3.276 9 L HN 0.675 nan 8.230 nan 0.000 0.889 10 K N 0.085 120.466 120.400 -0.033 0.000 2.280 10 K HA 0.081 4.401 4.320 0.000 0.000 0.202 10 K C 1.775 178.370 176.600 -0.009 0.000 1.047 10 K CA 1.211 57.478 56.287 -0.033 0.000 0.942 10 K CB -0.393 32.065 32.500 -0.069 0.000 0.739 10 K HN 0.619 nan 8.250 nan 0.000 0.457 11 A N 1.917 124.732 122.820 -0.008 0.000 1.948 11 A HA -0.121 4.199 4.320 0.000 0.000 0.220 11 A C 2.119 179.828 177.584 0.208 0.000 1.177 11 A CA 1.692 53.794 52.037 0.109 0.000 0.636 11 A CB -1.035 18.053 19.000 0.147 0.000 0.815 11 A HN 0.408 nan 8.150 nan 0.000 0.449 12 G N -0.703 108.169 108.800 0.121 0.000 3.397 12 G HA2 0.366 4.326 3.960 0.000 0.000 0.248 12 G HA3 0.366 4.326 3.960 0.000 0.000 0.248 12 G C 0.017 174.993 174.900 0.127 0.000 1.284 12 G CA 0.596 45.767 45.100 0.119 0.000 1.570 12 G HN 0.505 nan 8.290 nan 0.000 0.587 13 V N 0.911 120.911 119.914 0.142 0.000 2.793 13 V HA 0.267 4.387 4.120 0.000 0.000 0.361 13 V C 0.434 176.543 176.094 0.026 0.000 1.298 13 V CA -0.079 62.264 62.300 0.072 0.000 1.343 13 V CB -0.811 31.035 31.823 0.039 0.000 1.410 13 V HN 0.728 nan 8.190 nan 0.000 0.656 14 H N -0.628 118.262 119.070 -0.300 0.000 1.861 14 H HA -0.040 4.516 4.556 0.000 0.000 0.121 14 H C 0.922 175.686 175.328 -0.940 0.000 0.908 14 H CA 0.692 56.395 56.048 -0.575 0.000 0.466 14 H CB -0.289 29.324 29.762 -0.248 0.000 0.372 14 H HN 0.415 nan 8.280 nan 0.000 0.255 15 F N 2.488 121.883 119.950 -0.925 0.000 1.383 15 F HA -0.176 4.351 4.527 0.000 0.000 0.066 15 F C 1.136 176.656 175.800 -0.467 0.000 0.134 15 F CA 0.815 58.412 58.000 -0.672 0.000 0.284 15 F CB -1.699 37.131 39.000 -0.283 0.000 0.713 15 F HN 0.403 nan 8.300 nan 0.000 0.665 16 G N -0.888 108.159 108.800 0.411 0.000 2.570 16 G HA2 0.428 4.388 3.960 0.000 0.000 0.276 16 G HA3 0.428 4.388 3.960 0.000 0.000 0.276 16 G C -1.100 174.043 174.900 0.405 0.000 1.346 16 G CA 0.598 45.898 45.100 0.333 0.000 1.034 16 G HN 1.296 nan 8.290 nan 0.000 0.512 17 H N -2.680 116.527 119.070 0.228 0.000 2.865 17 H HA 0.360 4.916 4.556 0.000 0.000 0.265 17 H C -1.071 174.369 175.328 0.186 0.000 1.477 17 H CA -0.366 55.791 56.048 0.182 0.000 1.157 17 H CB 0.461 30.287 29.762 0.108 0.000 1.858 17 H HN 0.493 nan 8.280 nan 0.000 0.594 18 Q N 0.222 119.867 119.800 -0.258 0.000 2.779 18 Q HA -0.142 4.198 4.340 0.000 0.000 0.160 18 Q C 0.917 176.875 176.000 -0.069 0.000 1.477 18 Q CA 1.302 56.988 55.803 -0.195 0.000 0.547 18 Q CB -1.157 27.579 28.738 -0.004 0.000 0.695 18 Q HN 0.944 nan 8.270 nan 0.000 0.316 19 T N 1.565 115.974 114.554 -0.242 0.000 2.140 19 T HA -0.277 4.073 4.350 0.000 0.000 0.191 19 T C 0.950 175.408 174.700 -0.404 0.000 1.738 19 T CA 2.272 64.176 62.100 -0.327 0.000 1.187 19 T CB 0.112 68.690 68.868 -0.484 0.000 0.864 19 T HN 0.554 nan 8.240 nan 0.000 0.385 20 R N -0.736 119.478 120.500 -0.477 0.000 2.569 20 R HA 0.195 4.535 4.340 0.000 0.000 0.422 20 R C 1.408 177.822 176.300 0.190 0.000 0.980 20 R CA -0.061 55.872 56.100 -0.279 0.000 1.164 20 R CB -0.237 29.902 30.300 -0.269 0.000 1.520 20 R HN 0.543 nan 8.270 nan 0.000 0.567 21 Y N 0.877 121.353 120.300 0.294 0.000 2.263 21 Y HA -0.140 4.410 4.550 0.000 0.000 0.292 21 Y C 1.642 177.818 175.900 0.461 0.000 1.130 21 Y CA 0.042 58.323 58.100 0.303 0.000 1.179 21 Y CB -0.694 37.852 38.460 0.142 0.000 0.998 21 Y HN 0.196 nan 8.280 nan 0.000 0.532 22 W N 1.757 123.223 121.300 0.278 0.000 2.682 22 W HA -0.372 4.288 4.660 0.000 0.000 0.233 22 W C -0.237 176.337 176.519 0.091 0.000 0.789 22 W CA 0.549 57.982 57.345 0.147 0.000 1.334 22 W CB -1.257 28.266 29.460 0.106 0.000 1.231 22 W HN 0.384 nan 8.180 nan 0.000 0.536 23 N N 0.629 119.071 118.700 -0.431 0.000 2.718 23 N HA 0.201 4.941 4.740 0.000 0.000 0.260 23 N C -2.413 172.587 175.510 -0.850 0.000 1.089 23 N CA -0.760 51.865 53.050 -0.709 0.000 1.021 23 N CB 1.597 39.931 38.487 -0.254 0.000 1.618 23 N HN -0.128 nan 8.380 nan 0.000 0.554 24 P HA -0.150 nan 4.420 nan 0.000 0.223 24 P C 0.426 177.596 177.300 -0.215 0.000 1.140 24 P CA 1.225 63.933 63.100 -0.653 0.000 0.783 24 P CB 0.221 31.655 31.700 -0.443 0.000 0.759 25 K N -1.671 118.614 120.400 -0.192 0.000 2.186 25 K HA 0.086 4.406 4.320 0.000 0.000 0.202 25 K C 1.693 178.280 176.600 -0.022 0.000 1.052 25 K CA 0.919 57.156 56.287 -0.083 0.000 0.965 25 K CB -0.146 32.325 32.500 -0.049 0.000 0.746 25 K HN 0.085 nan 8.250 nan 0.000 0.457 26 M N 1.312 120.943 119.600 0.053 0.000 2.506 26 M HA -0.041 4.439 4.480 0.000 0.000 0.260 26 M C 1.828 178.183 176.300 0.092 0.000 1.104 26 M CA 0.962 56.377 55.300 0.193 0.000 1.112 26 M CB -0.488 32.240 32.600 0.214 0.000 1.401 26 M HN 0.096 nan 8.290 nan 0.000 0.473 27 K N 1.611 122.090 120.400 0.131 0.000 2.097 27 K HA -0.209 4.111 4.320 0.000 0.000 0.214 27 K C -1.115 175.442 176.600 -0.072 0.000 1.052 27 K CA 1.950 58.329 56.287 0.154 0.000 0.932 27 K CB -1.560 31.116 32.500 0.294 0.000 0.716 27 K HN 0.161 nan 8.250 nan 0.000 0.455 28 P HA -0.106 nan 4.420 nan 0.000 0.218 28 P C 0.741 177.809 177.300 -0.387 0.000 1.148 28 P CA 1.269 64.101 63.100 -0.447 0.000 0.822 28 P CB -0.088 31.162 31.700 -0.749 0.000 0.784 29 F N -1.870 118.099 119.950 0.032 0.000 2.776 29 F HA 0.194 4.721 4.527 0.000 0.000 0.300 29 F C 1.259 177.088 175.800 0.049 0.000 1.116 29 F CA -0.652 57.365 58.000 0.029 0.000 1.375 29 F CB -0.977 38.031 39.000 0.012 0.000 1.109 29 F HN -0.194 nan 8.300 nan 0.000 0.585 30 I N 0.483 121.142 120.570 0.148 0.000 2.588 30 I HA -0.077 4.093 4.170 0.000 0.000 0.283 30 I C 1.283 177.480 176.117 0.133 0.000 1.119 30 I CA -0.217 61.154 61.300 0.117 0.000 1.419 30 I CB 0.702 38.707 38.000 0.009 0.000 1.394 30 I HN 0.038 nan 8.210 nan 0.000 0.562 31 F N 5.457 125.427 119.950 0.033 0.000 2.044 31 F HA 0.350 4.877 4.527 0.000 0.000 0.287 31 F C 1.068 176.869 175.800 0.003 0.000 1.155 31 F CA 1.030 59.044 58.000 0.022 0.000 1.152 31 F CB -0.189 38.828 39.000 0.029 0.000 1.013 31 F HN 0.369 nan 8.300 nan 0.000 0.478 32 G N -0.627 108.068 108.800 -0.174 0.000 2.667 32 G HA2 0.557 4.517 3.960 0.000 0.000 0.294 32 G HA3 0.557 4.517 3.960 0.000 0.000 0.294 32 G C -1.822 173.070 174.900 -0.013 0.000 1.467 32 G CA -0.425 44.498 45.100 -0.295 0.000 0.852 32 G HN 0.540 nan 8.290 nan 0.000 0.521 33 A N 0.534 123.317 122.820 -0.061 0.000 2.313 33 A HA 0.992 5.312 4.320 0.000 0.000 0.261 33 A C 0.585 178.133 177.584 -0.060 0.000 1.090 33 A CA 0.183 52.187 52.037 -0.054 0.000 0.807 33 A CB 0.553 19.466 19.000 -0.146 0.000 1.055 33 A HN 1.763 nan 8.150 nan 0.000 0.492 34 R N -0.005 120.448 120.500 -0.080 0.000 3.197 34 R HA 0.265 4.605 4.340 0.000 0.000 0.261 34 R C -0.520 175.728 176.300 -0.086 0.000 1.015 34 R CA -0.171 55.886 56.100 -0.071 0.000 0.949 34 R CB -0.047 30.227 30.300 -0.044 0.000 1.256 34 R HN 0.838 nan 8.270 nan 0.000 0.514 35 N N 1.568 120.221 118.700 -0.077 0.000 2.698 35 N HA -0.269 4.471 4.740 0.000 0.000 0.258 35 N C -0.864 174.597 175.510 -0.083 0.000 0.978 35 N CA 1.425 54.432 53.050 -0.070 0.000 0.777 35 N CB -0.393 38.057 38.487 -0.061 0.000 0.907 35 N HN 0.755 nan 8.380 nan 0.000 0.543 36 K N -2.665 117.670 120.400 -0.109 0.000 3.230 36 K HA -0.180 4.140 4.320 0.000 0.000 0.285 36 K C -0.942 175.537 176.600 -0.201 0.000 1.196 36 K CA 0.896 57.099 56.287 -0.141 0.000 0.838 36 K CB -1.413 31.026 32.500 -0.101 0.000 1.262 36 K HN 0.282 nan 8.250 nan 0.000 0.492 37 V N 1.046 120.827 119.914 -0.222 0.000 2.915 37 V HA 0.274 4.394 4.120 0.000 0.000 0.282 37 V C -1.148 174.834 176.094 -0.186 0.000 1.445 37 V CA -0.934 61.197 62.300 -0.280 0.000 0.953 37 V CB 1.138 32.909 31.823 -0.088 0.000 1.140 37 V HN 0.397 nan 8.190 nan 0.000 0.440 38 H N 6.590 125.633 119.070 -0.044 0.000 2.603 38 H HA 0.751 5.307 4.556 0.000 0.000 0.370 38 H C -0.112 175.265 175.328 0.081 0.000 1.225 38 H CA -0.945 55.093 56.048 -0.018 0.000 1.410 38 H CB 0.384 30.100 29.762 -0.077 0.000 1.495 38 H HN 0.526 nan 8.280 nan 0.000 0.602 39 I N 0.810 121.563 120.570 0.306 0.000 2.797 39 I HA 0.281 4.451 4.170 0.000 0.000 0.307 39 I C 0.468 176.758 176.117 0.289 0.000 1.033 39 I CA -1.039 60.436 61.300 0.292 0.000 1.071 39 I CB 1.492 39.657 38.000 0.275 0.000 1.255 39 I HN 0.566 nan 8.210 nan 0.000 0.445 40 I N 2.474 123.167 120.570 0.205 0.000 2.441 40 I HA 0.117 4.288 4.170 0.000 0.000 0.287 40 I C 0.609 176.833 176.117 0.178 0.000 1.049 40 I CA -0.274 61.130 61.300 0.174 0.000 1.381 40 I CB 0.178 38.247 38.000 0.114 0.000 1.409 40 I HN 0.483 nan 8.210 nan 0.000 0.523 41 N N 6.159 125.003 118.700 0.241 0.000 2.744 41 N HA 0.115 4.855 4.740 0.000 0.000 0.290 41 N C 1.009 176.586 175.510 0.112 0.000 1.206 41 N CA 0.003 53.206 53.050 0.255 0.000 1.119 41 N CB 0.132 38.784 38.487 0.275 0.000 1.449 41 N HN 0.562 nan 8.380 nan 0.000 0.514 42 L N 1.170 122.414 121.223 0.035 0.000 2.189 42 L HA -0.230 4.110 4.340 0.000 0.000 0.214 42 L C 1.978 178.873 176.870 0.042 0.000 1.097 42 L CA 1.082 55.940 54.840 0.030 0.000 0.764 42 L CB -0.496 41.608 42.059 0.076 0.000 0.900 42 L HN 0.588 nan 8.230 nan 0.000 0.436 43 E N 0.775 121.014 120.200 0.064 0.000 2.219 43 E HA -0.278 4.072 4.350 0.000 0.000 0.198 43 E C 1.768 178.414 176.600 0.077 0.000 0.998 43 E CA 1.329 57.779 56.400 0.083 0.000 0.818 43 E CB -0.205 29.561 29.700 0.110 0.000 0.741 43 E HN 0.341 nan 8.360 nan 0.000 0.477 44 K N 0.445 120.889 120.400 0.072 0.000 2.360 44 K HA 0.105 4.425 4.320 0.000 0.000 0.196 44 K C 1.658 178.251 176.600 -0.011 0.000 1.049 44 K CA 0.416 56.744 56.287 0.068 0.000 1.049 44 K CB 0.414 32.991 32.500 0.129 0.000 0.881 44 K HN -0.049 nan 8.250 nan 0.000 0.542 45 T N -0.197 114.294 114.554 -0.104 0.000 2.942 45 T HA -0.088 4.262 4.350 0.000 0.000 0.265 45 T C 1.724 176.113 174.700 -0.517 0.000 1.062 45 T CA 1.101 62.971 62.100 -0.384 0.000 1.139 45 T CB -0.109 68.444 68.868 -0.525 0.000 0.883 45 T HN 0.120 nan 8.240 nan 0.000 0.468 46 V N 2.761 122.595 119.914 -0.135 0.000 2.282 46 V HA -0.105 4.015 4.120 0.000 0.000 0.249 46 V C -0.879 175.317 176.094 0.170 0.000 1.057 46 V CA 1.709 64.133 62.300 0.207 0.000 1.032 46 V CB -1.361 30.601 31.823 0.233 0.000 0.645 46 V HN 0.301 nan 8.190 nan 0.000 0.447 47 P HA -0.140 nan 4.420 nan 0.000 0.215 47 P C 2.117 179.486 177.300 0.116 0.000 1.153 47 P CA 2.327 65.487 63.100 0.100 0.000 0.853 47 P CB -0.227 31.515 31.700 0.071 0.000 0.788 48 M N -3.606 116.017 119.600 0.039 0.000 2.229 48 M HA -0.078 4.402 4.480 0.000 0.000 0.264 48 M C 1.719 178.151 176.300 0.219 0.000 1.063 48 M CA 1.626 56.969 55.300 0.073 0.000 1.114 48 M CB -1.282 31.269 32.600 -0.082 0.000 1.387 48 M HN -0.165 nan 8.290 nan 0.000 0.420 49 F N 2.541 122.593 119.950 0.170 0.000 2.043 49 F HA -0.238 4.289 4.527 0.000 0.000 0.297 49 F C 2.452 178.407 175.800 0.259 0.000 1.121 49 F CA 1.463 59.622 58.000 0.264 0.000 1.199 49 F CB -1.099 38.002 39.000 0.169 0.000 0.968 49 F HN 0.286 nan 8.300 nan 0.000 0.478 50 N N -0.269 118.653 118.700 0.370 0.000 2.178 50 N HA -0.141 4.599 4.740 0.000 0.000 0.189 50 N C 1.872 177.485 175.510 0.173 0.000 1.048 50 N CA 0.864 54.038 53.050 0.206 0.000 0.855 50 N CB -1.070 37.510 38.487 0.156 0.000 1.028 50 N HN 0.176 nan 8.380 nan 0.000 0.441 51 E N 1.368 121.683 120.200 0.192 0.000 2.172 51 E HA -0.278 4.072 4.350 0.000 0.000 0.213 51 E C 1.761 178.533 176.600 0.286 0.000 1.051 51 E CA 1.799 58.331 56.400 0.219 0.000 0.860 51 E CB -0.202 29.633 29.700 0.226 0.000 0.755 51 E HN 0.366 nan 8.360 nan 0.000 0.462 52 A N 0.513 123.538 122.820 0.342 0.000 1.851 52 A HA -0.192 4.128 4.320 0.000 0.000 0.216 52 A C 2.260 179.771 177.584 -0.121 0.000 1.195 52 A CA 1.641 53.848 52.037 0.283 0.000 0.622 52 A CB -0.752 18.514 19.000 0.442 0.000 0.831 52 A HN 0.251 nan 8.150 nan 0.000 0.444 53 L N -0.264 120.898 121.223 -0.101 0.000 2.191 53 L HA -0.102 4.238 4.340 0.000 0.000 0.212 53 L C 2.865 179.613 176.870 -0.203 0.000 1.103 53 L CA 1.627 56.306 54.840 -0.268 0.000 0.769 53 L CB -0.794 41.121 42.059 -0.240 0.000 0.908 53 L HN 0.411 nan 8.230 nan 0.000 0.438 54 A N -0.989 121.785 122.820 -0.076 0.000 2.125 54 A HA -0.120 4.200 4.320 0.000 0.000 0.219 54 A C 2.022 179.574 177.584 -0.053 0.000 1.156 54 A CA 1.226 53.241 52.037 -0.037 0.000 0.671 54 A CB -0.258 18.764 19.000 0.036 0.000 0.794 54 A HN 0.387 nan 8.150 nan 0.000 0.459 55 E N -0.815 119.319 120.200 -0.110 0.000 2.400 55 E HA 0.078 4.428 4.350 0.000 0.000 0.195 55 E C 1.458 177.933 176.600 -0.208 0.000 1.012 55 E CA 0.148 56.486 56.400 -0.103 0.000 0.875 55 E CB -0.187 29.456 29.700 -0.095 0.000 0.859 55 E HN 0.481 nan 8.360 nan 0.000 0.498 56 L N 2.584 123.586 121.223 -0.369 0.000 2.034 56 L HA -0.121 4.219 4.340 0.000 0.000 0.203 56 L C 2.114 178.861 176.870 -0.204 0.000 1.074 56 L CA 1.533 56.130 54.840 -0.404 0.000 0.748 56 L CB -1.171 40.551 42.059 -0.562 0.000 0.905 56 L HN 0.173 nan 8.230 nan 0.000 0.439 57 N N -0.002 118.596 118.700 -0.172 0.000 2.132 57 N HA -0.284 4.456 4.740 0.000 0.000 0.191 57 N C 1.764 177.235 175.510 -0.065 0.000 1.015 57 N CA 1.503 54.490 53.050 -0.105 0.000 0.864 57 N CB -0.467 37.966 38.487 -0.090 0.000 1.006 57 N HN 0.277 nan 8.380 nan 0.000 0.430 58 K N 1.196 121.562 120.400 -0.057 0.000 1.980 58 K HA -0.175 4.145 4.320 0.000 0.000 0.223 58 K C 2.131 178.724 176.600 -0.011 0.000 1.052 58 K CA 2.206 58.480 56.287 -0.022 0.000 0.974 58 K CB -0.451 32.046 32.500 -0.004 0.000 0.734 58 K HN 0.423 nan 8.250 nan 0.000 0.447 59 I N -0.651 119.916 120.570 -0.005 0.000 2.830 59 I HA -0.007 4.163 4.170 0.000 0.000 0.263 59 I C 2.124 178.248 176.117 0.012 0.000 1.230 59 I CA 1.333 62.642 61.300 0.015 0.000 1.480 59 I CB -0.797 37.227 38.000 0.040 0.000 1.095 59 I HN 0.060 nan 8.210 nan 0.000 0.455 60 A N 0.550 123.362 122.820 -0.013 0.000 2.119 60 A HA -0.061 4.259 4.320 0.000 0.000 0.217 60 A C 2.378 179.958 177.584 -0.007 0.000 1.153 60 A CA 1.396 53.428 52.037 -0.009 0.000 0.692 60 A CB -0.887 18.086 19.000 -0.044 0.000 0.799 60 A HN 0.459 nan 8.150 nan 0.000 0.458 61 S N 0.255 115.948 115.700 -0.011 0.000 2.387 61 S HA -0.151 4.319 4.470 0.000 0.000 0.230 61 S C 0.791 175.391 174.600 -0.001 0.000 1.035 61 S CA 1.562 59.756 58.200 -0.010 0.000 1.014 61 S CB -0.207 62.989 63.200 -0.008 0.000 0.836 61 S HN 0.720 nan 8.310 nan 0.000 0.466 62 R N 1.439 121.944 120.500 0.009 0.000 2.575 62 R HA 0.429 4.769 4.340 0.000 0.000 0.281 62 R C -0.360 175.958 176.300 0.030 0.000 1.272 62 R CA -0.397 55.712 56.100 0.016 0.000 1.417 62 R CB -0.556 29.754 30.300 0.017 0.000 1.121 62 R HN 0.024 nan 8.270 nan 0.000 0.583 63 K N 0.852 121.268 120.400 0.027 0.000 3.100 63 K HA -0.199 4.121 4.320 0.000 0.000 0.261 63 K C 0.312 176.966 176.600 0.090 0.000 0.920 63 K CA 0.958 57.272 56.287 0.045 0.000 0.683 63 K CB -1.376 31.156 32.500 0.053 0.000 1.349 63 K HN 0.959 nan 8.250 nan 0.000 0.473 64 G N 2.016 110.860 108.800 0.074 0.000 2.101 64 G HA2 -0.179 3.782 3.960 0.000 0.000 0.262 64 G HA3 -0.179 3.782 3.960 0.000 0.000 0.262 64 G C 0.302 175.327 174.900 0.207 0.000 1.041 64 G CA -0.158 45.005 45.100 0.104 0.000 1.002 64 G HN 0.177 nan 8.290 nan 0.000 0.403 65 K N 3.471 124.019 120.400 0.246 0.000 2.081 65 K HA 0.036 4.356 4.320 0.000 0.000 0.230 65 K C 0.326 177.144 176.600 0.363 0.000 1.199 65 K CA 0.003 56.535 56.287 0.408 0.000 1.130 65 K CB 0.297 32.874 32.500 0.128 0.000 1.386 65 K HN 0.315 nan 8.250 nan 0.000 0.280 66 I N 3.236 124.094 120.570 0.480 0.000 2.301 66 I HA 0.180 4.350 4.170 0.000 0.000 0.292 66 I C 0.416 176.932 176.117 0.665 0.000 1.046 66 I CA -0.674 60.885 61.300 0.433 0.000 1.282 66 I CB 0.252 38.477 38.000 0.374 0.000 1.409 66 I HN 0.243 nan 8.210 nan 0.000 0.484 67 L N 6.891 128.400 121.223 0.477 0.000 2.255 67 L HA 0.364 4.704 4.340 0.000 0.000 0.289 67 L C -0.675 176.506 176.870 0.518 0.000 1.046 67 L CA -0.522 54.632 54.840 0.523 0.000 0.816 67 L CB 0.485 42.731 42.059 0.312 0.000 1.197 67 L HN 0.288 nan 8.230 nan 0.000 0.427 68 F N 3.930 124.100 119.950 0.366 0.000 2.420 68 F HA 0.317 4.844 4.527 0.000 0.000 0.352 68 F C 0.294 176.289 175.800 0.326 0.000 1.108 68 F CA -0.570 57.657 58.000 0.379 0.000 1.162 68 F CB 1.123 40.347 39.000 0.373 0.000 1.118 68 F HN 0.003 nan 8.300 nan 0.000 0.510 69 V N 1.790 121.923 119.914 0.365 0.000 2.495 69 V HA 0.893 5.013 4.120 0.000 0.000 0.298 69 V C 0.160 176.397 176.094 0.237 0.000 1.031 69 V CA -0.901 61.567 62.300 0.280 0.000 0.871 69 V CB 1.445 33.340 31.823 0.118 0.000 0.988 69 V HN 0.908 nan 8.190 nan 0.000 0.432 70 G N 1.691 110.657 108.800 0.277 0.000 3.332 70 G HA2 0.327 4.287 3.960 0.000 0.000 0.300 70 G HA3 0.327 4.287 3.960 0.000 0.000 0.300 70 G C 0.064 175.132 174.900 0.279 0.000 2.973 70 G CA 0.081 45.333 45.100 0.253 0.000 0.684 70 G HN 0.566 nan 8.290 nan 0.000 0.317 71 T N 0.877 115.608 114.554 0.295 0.000 2.896 71 T HA 0.004 4.354 4.350 0.000 0.000 0.263 71 T C 1.472 176.338 174.700 0.277 0.000 1.050 71 T CA 0.761 63.047 62.100 0.310 0.000 1.140 71 T CB -0.139 68.914 68.868 0.308 0.000 0.877 71 T HN 0.734 nan 8.240 nan 0.000 0.457 72 K N 2.366 122.920 120.400 0.257 0.000 2.569 72 K HA 0.015 4.336 4.320 0.000 0.000 0.280 72 K C 1.123 177.776 176.600 0.087 0.000 0.984 72 K CA -0.188 56.134 56.287 0.058 0.000 1.064 72 K CB 0.690 33.182 32.500 -0.013 0.000 0.866 72 K HN -0.137 nan 8.250 nan 0.000 0.492 73 R N 3.357 123.885 120.500 0.047 0.000 2.168 73 R HA -0.315 4.025 4.340 0.000 0.000 0.242 73 R C 2.044 178.393 176.300 0.081 0.000 1.123 73 R CA 2.737 58.877 56.100 0.065 0.000 0.928 73 R CB -1.274 29.048 30.300 0.038 0.000 0.873 73 R HN 0.926 nan 8.270 nan 0.000 0.434 74 A N -0.129 122.730 122.820 0.065 0.000 1.837 74 A HA -0.146 4.174 4.320 0.000 0.000 0.216 74 A C 2.448 180.085 177.584 0.089 0.000 1.210 74 A CA 2.937 55.015 52.037 0.068 0.000 0.632 74 A CB -1.620 17.415 19.000 0.058 0.000 0.843 74 A HN 0.622 nan 8.150 nan 0.000 0.448 75 A N -1.110 121.774 122.820 0.108 0.000 1.927 75 A HA -0.206 4.114 4.320 0.000 0.000 0.220 75 A C 2.432 180.110 177.584 0.157 0.000 1.185 75 A CA 2.665 54.785 52.037 0.138 0.000 0.639 75 A CB -1.332 17.768 19.000 0.166 0.000 0.820 75 A HN 0.726 nan 8.150 nan 0.000 0.451 76 S N -0.688 115.119 115.700 0.178 0.000 2.434 76 S HA -0.325 4.145 4.470 0.000 0.000 0.240 76 S C 1.972 176.674 174.600 0.168 0.000 1.052 76 S CA 2.113 60.444 58.200 0.219 0.000 1.198 76 S CB -0.507 62.841 63.200 0.246 0.000 1.124 76 S HN 0.691 nan 8.310 nan 0.000 0.426 77 E N -0.064 120.211 120.200 0.125 0.000 2.396 77 E HA -0.122 4.228 4.350 0.000 0.000 0.200 77 E C 1.731 178.346 176.600 0.024 0.000 1.023 77 E CA 0.833 57.276 56.400 0.071 0.000 0.857 77 E CB -0.219 29.517 29.700 0.060 0.000 0.775 77 E HN 0.588 nan 8.360 nan 0.000 0.525 78 A N -0.213 122.633 122.820 0.043 0.000 1.901 78 A HA 0.001 4.321 4.320 0.000 0.000 0.210 78 A C 2.248 179.818 177.584 -0.023 0.000 1.208 78 A CA 0.473 52.518 52.037 0.012 0.000 0.644 78 A CB -0.245 18.785 19.000 0.049 0.000 0.863 78 A HN 0.162 nan 8.150 nan 0.000 0.454 79 V N 2.169 122.113 119.914 0.050 0.000 2.380 79 V HA -0.375 3.745 4.120 0.000 0.000 0.251 79 V C 2.444 178.365 176.094 -0.290 0.000 1.063 79 V CA 2.476 64.806 62.300 0.050 0.000 1.055 79 V CB -1.295 30.702 31.823 0.289 0.000 0.657 79 V HN 0.829 nan 8.190 nan 0.000 0.455 80 K N 1.160 121.299 120.400 -0.436 0.000 2.160 80 K HA -0.241 4.079 4.320 0.000 0.000 0.206 80 K C 1.304 177.438 176.600 -0.776 0.000 1.047 80 K CA 2.291 57.940 56.287 -1.064 0.000 0.930 80 K CB -0.492 31.722 32.500 -0.476 0.000 0.720 80 K HN 0.598 nan 8.250 nan 0.000 0.450 81 D N 1.360 121.511 120.400 -0.416 0.000 2.297 81 D HA 0.058 4.698 4.640 0.000 0.000 0.233 81 D C 2.137 178.260 176.300 -0.295 0.000 1.056 81 D CA 0.913 54.734 54.000 -0.298 0.000 0.938 81 D CB -0.368 40.323 40.800 -0.180 0.000 1.048 81 D HN 0.200 nan 8.370 nan 0.000 0.442 82 A N 1.195 123.879 122.820 -0.227 0.000 1.884 82 A HA -0.185 4.135 4.320 0.000 0.000 0.219 82 A C 2.240 179.590 177.584 -0.390 0.000 1.197 82 A CA 2.558 54.462 52.037 -0.222 0.000 0.637 82 A CB -1.327 17.606 19.000 -0.111 0.000 0.827 82 A HN 0.279 nan 8.150 nan 0.000 0.450 83 A N -1.453 121.062 122.820 -0.508 0.000 2.216 83 A HA 0.204 4.524 4.320 0.000 0.000 0.214 83 A C 1.992 179.218 177.584 -0.597 0.000 1.160 83 A CA 1.378 52.858 52.037 -0.928 0.000 0.725 83 A CB -0.392 18.239 19.000 -0.615 0.000 0.784 83 A HN 0.803 nan 8.150 nan 0.000 0.472 84 L N -2.068 118.878 121.223 -0.461 0.000 2.575 84 L HA 0.234 4.574 4.340 0.000 0.000 0.228 84 L C 0.887 177.593 176.870 -0.273 0.000 1.075 84 L CA 0.419 55.057 54.840 -0.336 0.000 0.867 84 L CB 0.381 42.203 42.059 -0.395 0.000 1.097 84 L HN 0.098 nan 8.230 nan 0.000 0.485 85 S N 0.547 116.083 115.700 -0.274 0.000 3.033 85 S HA 0.159 4.629 4.470 0.000 0.000 0.258 85 S C -0.183 174.302 174.600 -0.192 0.000 1.207 85 S CA 0.238 58.315 58.200 -0.204 0.000 1.248 85 S CB -1.315 61.777 63.200 -0.180 0.000 0.932 85 S HN 0.571 nan 8.310 nan 0.000 0.472 86 C N -0.020 119.156 119.300 -0.208 0.000 2.948 86 C HA 0.156 4.616 4.460 0.000 0.000 0.328 86 C C -1.228 173.637 174.990 -0.209 0.000 1.289 86 C CA -0.978 57.931 59.018 -0.181 0.000 1.200 86 C CB 0.190 27.828 27.740 -0.170 0.000 1.341 86 C HN 0.378 nan 8.230 nan 0.000 0.462 87 D N 2.184 122.483 120.400 -0.169 0.000 2.662 87 D HA 0.375 5.015 4.640 0.000 0.000 0.228 87 D C 0.216 176.368 176.300 -0.248 0.000 1.090 87 D CA 0.999 54.877 54.000 -0.204 0.000 1.118 87 D CB -0.053 40.680 40.800 -0.111 0.000 1.129 87 D HN 0.550 nan 8.370 nan 0.000 0.472 88 Q N 0.043 119.622 119.800 -0.369 0.000 2.587 88 Q HA 0.660 5.000 4.340 0.000 0.000 0.293 88 Q C -1.058 174.639 176.000 -0.505 0.000 1.083 88 Q CA -0.906 54.741 55.803 -0.261 0.000 0.792 88 Q CB 1.209 29.829 28.738 -0.196 0.000 1.484 88 Q HN 0.070 nan 8.270 nan 0.000 0.446 89 F N 0.704 120.769 119.950 0.193 0.000 2.551 89 F HA 0.686 5.213 4.527 0.000 0.000 0.316 89 F C -0.761 175.239 175.800 0.333 0.000 1.089 89 F CA -1.053 57.080 58.000 0.222 0.000 0.915 89 F CB 1.390 40.499 39.000 0.181 0.000 1.186 89 F HN 0.549 nan 8.300 nan 0.000 0.456 90 F N 0.012 120.112 119.950 0.249 0.000 2.563 90 F HA 0.935 5.462 4.527 0.000 0.000 0.316 90 F C -1.641 174.302 175.800 0.237 0.000 1.076 90 F CA -1.444 56.696 58.000 0.233 0.000 0.921 90 F CB 1.709 40.757 39.000 0.079 0.000 1.209 90 F HN 0.170 nan 8.300 nan 0.000 0.462 91 V N 3.324 123.375 119.914 0.229 0.000 2.509 91 V HA 0.263 4.383 4.120 0.000 0.000 0.289 91 V C -1.003 175.267 176.094 0.294 0.000 1.026 91 V CA -0.725 61.656 62.300 0.135 0.000 0.872 91 V CB 1.254 33.230 31.823 0.256 0.000 1.017 91 V HN 0.887 nan 8.190 nan 0.000 0.436 92 N N 1.023 119.897 118.700 0.290 0.000 2.241 92 N HA 0.207 4.947 4.740 0.000 0.000 0.238 92 N C -0.314 175.485 175.510 0.483 0.000 1.244 92 N CA -0.340 52.935 53.050 0.375 0.000 0.880 92 N CB 0.234 38.962 38.487 0.401 0.000 1.179 92 N HN 0.611 nan 8.380 nan 0.000 0.513 93 H N 1.997 121.151 119.070 0.140 0.000 2.970 93 H HA 0.363 4.919 4.556 0.000 0.000 0.315 93 H C -0.425 174.957 175.328 0.089 0.000 0.992 93 H CA -0.850 55.261 56.048 0.106 0.000 1.363 93 H CB 1.054 30.856 29.762 0.067 0.000 1.532 93 H HN 0.153 nan 8.280 nan 0.000 0.514 94 R N 1.633 122.208 120.500 0.126 0.000 2.176 94 R HA -0.238 4.102 4.340 0.000 0.000 0.280 94 R C -0.904 175.473 176.300 0.128 0.000 1.067 94 R CA 0.209 56.371 56.100 0.104 0.000 1.019 94 R CB -1.619 28.706 30.300 0.042 0.000 2.754 94 R HN 0.677 nan 8.270 nan 0.000 0.519 95 W N 5.508 126.804 121.300 -0.008 0.000 2.712 95 W HA 0.104 4.764 4.660 0.000 0.000 0.345 95 W C 0.593 177.089 176.519 -0.038 0.000 1.424 95 W CA -0.125 57.208 57.345 -0.020 0.000 1.375 95 W CB 0.275 29.708 29.460 -0.045 0.000 1.483 95 W HN 0.499 nan 8.180 nan 0.000 0.561 96 L N 5.157 126.161 121.223 -0.366 0.000 2.554 96 L HA -0.033 4.307 4.340 0.000 0.000 0.293 96 L C 1.332 178.005 176.870 -0.329 0.000 1.252 96 L CA 0.903 55.549 54.840 -0.324 0.000 0.862 96 L CB -0.482 41.349 42.059 -0.382 0.000 1.113 96 L HN 0.641 nan 8.230 nan 0.000 0.510 97 G N 1.261 109.986 108.800 -0.124 0.000 2.508 97 G HA2 0.415 4.375 3.960 0.000 0.000 0.301 97 G HA3 0.415 4.375 3.960 0.000 0.000 0.301 97 G C 0.854 175.714 174.900 -0.066 0.000 0.965 97 G CA 0.402 45.492 45.100 -0.016 0.000 1.339 97 G HN 1.151 nan 8.290 nan 0.000 0.455 98 G N 2.817 111.578 108.800 -0.063 0.000 2.179 98 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 98 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 98 G C 1.313 176.123 174.900 -0.150 0.000 0.990 98 G CA 0.526 45.604 45.100 -0.037 0.000 0.646 98 G HN 1.137 nan 8.290 nan 0.000 0.517 99 M N -1.209 118.138 119.600 -0.421 0.000 2.530 99 M HA 0.344 4.824 4.480 0.000 0.000 0.261 99 M C 1.948 178.169 176.300 -0.133 0.000 1.067 99 M CA 1.636 56.707 55.300 -0.382 0.000 1.071 99 M CB -0.247 31.989 32.600 -0.608 0.000 1.405 99 M HN 0.174 nan 8.290 nan 0.000 0.478 100 L N -0.499 120.714 121.223 -0.016 0.000 2.433 100 L HA 0.140 4.480 4.340 0.000 0.000 0.200 100 L C 2.652 179.641 176.870 0.198 0.000 1.059 100 L CA 1.457 56.423 54.840 0.209 0.000 0.835 100 L CB -0.465 41.849 42.059 0.425 0.000 1.076 100 L HN 0.387 nan 8.230 nan 0.000 0.481 101 T N -1.333 113.325 114.554 0.174 0.000 2.894 101 T HA -0.063 4.287 4.350 0.000 0.000 0.258 101 T C 1.273 176.044 174.700 0.118 0.000 1.043 101 T CA 0.686 62.864 62.100 0.130 0.000 1.141 101 T CB -0.122 68.814 68.868 0.112 0.000 0.873 101 T HN 0.072 nan 8.240 nan 0.000 0.449 102 N N 0.430 119.182 118.700 0.087 0.000 2.466 102 N HA 0.084 4.825 4.740 0.000 0.000 0.251 102 N C 0.598 176.142 175.510 0.057 0.000 1.164 102 N CA -0.350 52.733 53.050 0.054 0.000 0.888 102 N CB -0.665 37.821 38.487 -0.001 0.000 1.177 102 N HN 0.540 nan 8.380 nan 0.000 0.498 103 W N 2.033 123.302 121.300 -0.052 0.000 2.301 103 W HA -0.328 4.332 4.660 0.000 0.000 0.325 103 W C 2.092 178.577 176.519 -0.056 0.000 1.250 103 W CA 2.927 60.233 57.345 -0.065 0.000 1.261 103 W CB -0.057 29.370 29.460 -0.054 0.000 1.157 103 W HN 0.280 nan 8.180 nan 0.000 0.473 104 K N -1.607 118.957 120.400 0.273 0.000 2.097 104 K HA -0.289 4.031 4.320 0.000 0.000 0.214 104 K C 1.674 178.211 176.600 -0.104 0.000 1.052 104 K CA 2.641 59.002 56.287 0.124 0.000 0.932 104 K CB -1.420 31.160 32.500 0.134 0.000 0.716 104 K HN 0.133 nan 8.250 nan 0.000 0.455 105 T N 0.481 114.975 114.554 -0.099 0.000 2.937 105 T HA 0.020 4.370 4.350 0.000 0.000 0.260 105 T C 2.023 176.594 174.700 -0.216 0.000 1.051 105 T CA 0.975 62.998 62.100 -0.129 0.000 1.141 105 T CB -0.011 68.809 68.868 -0.080 0.000 0.879 105 T HN 0.090 nan 8.240 nan 0.000 0.459 106 V N 2.824 122.567 119.914 -0.284 0.000 2.379 106 V HA -0.181 3.939 4.120 0.000 0.000 0.245 106 V C 2.613 178.410 176.094 -0.495 0.000 1.044 106 V CA 1.880 63.969 62.300 -0.352 0.000 1.036 106 V CB -0.686 30.926 31.823 -0.351 0.000 0.664 106 V HN 0.510 nan 8.190 nan 0.000 0.453 107 R N 0.935 120.932 120.500 -0.837 0.000 2.117 107 R HA -0.228 4.112 4.340 0.000 0.000 0.243 107 R C 2.005 178.006 176.300 -0.499 0.000 1.143 107 R CA 1.700 57.220 56.100 -0.967 0.000 0.968 107 R CB -0.798 28.420 30.300 -1.804 0.000 0.863 107 R HN 0.384 nan 8.270 nan 0.000 0.444 108 Q N 1.013 120.589 119.800 -0.374 0.000 2.197 108 Q HA -0.111 4.229 4.340 0.000 0.000 0.207 108 Q C 2.206 178.095 176.000 -0.184 0.000 0.984 108 Q CA 2.057 57.727 55.803 -0.221 0.000 0.869 108 Q CB -0.356 28.284 28.738 -0.164 0.000 0.906 108 Q HN 0.519 nan 8.270 nan 0.000 0.426 109 S N 0.763 116.339 115.700 -0.207 0.000 2.368 109 S HA -0.044 4.426 4.470 0.000 0.000 0.224 109 S C 2.108 176.617 174.600 -0.152 0.000 1.029 109 S CA 0.788 58.891 58.200 -0.162 0.000 0.988 109 S CB -0.231 62.867 63.200 -0.170 0.000 0.838 109 S HN 0.315 nan 8.310 nan 0.000 0.462 110 I N 1.899 122.354 120.570 -0.193 0.000 2.127 110 I HA -0.258 3.912 4.170 0.000 0.000 0.241 110 I C 2.600 178.651 176.117 -0.109 0.000 1.075 110 I CA 1.387 62.597 61.300 -0.151 0.000 1.334 110 I CB -0.402 37.493 38.000 -0.174 0.000 1.040 110 I HN 0.265 nan 8.210 nan 0.000 0.405 111 K N 1.309 121.639 120.400 -0.117 0.000 2.044 111 K HA -0.294 4.026 4.320 0.000 0.000 0.210 111 K C 2.377 178.936 176.600 -0.067 0.000 1.049 111 K CA 1.975 58.215 56.287 -0.079 0.000 0.927 111 K CB -0.144 32.309 32.500 -0.078 0.000 0.713 111 K HN 0.022 nan 8.250 nan 0.000 0.443 112 R N 1.537 121.992 120.500 -0.075 0.000 2.103 112 R HA -0.149 4.191 4.340 0.000 0.000 0.242 112 R C 2.350 178.615 176.300 -0.057 0.000 1.142 112 R CA 1.796 57.860 56.100 -0.060 0.000 0.960 112 R CB -0.795 29.468 30.300 -0.063 0.000 0.858 112 R HN 0.470 nan 8.270 nan 0.000 0.439 113 L N -0.025 121.158 121.223 -0.066 0.000 2.056 113 L HA -0.131 4.210 4.340 0.000 0.000 0.207 113 L C 1.752 178.586 176.870 -0.060 0.000 1.078 113 L CA 1.525 56.328 54.840 -0.062 0.000 0.749 113 L CB -0.368 41.651 42.059 -0.066 0.000 0.901 113 L HN 0.058 nan 8.230 nan 0.000 0.433 114 K N 1.163 121.530 120.400 -0.055 0.000 1.971 114 K HA -0.258 4.063 4.320 0.000 0.000 0.221 114 K C 1.801 178.368 176.600 -0.056 0.000 1.050 114 K CA 2.344 58.603 56.287 -0.046 0.000 0.967 114 K CB -1.100 31.379 32.500 -0.034 0.000 0.733 114 K HN 0.705 nan 8.250 nan 0.000 0.445 115 D N 1.034 121.404 120.400 -0.050 0.000 2.149 115 D HA -0.215 4.425 4.640 0.000 0.000 0.194 115 D C 2.105 178.357 176.300 -0.079 0.000 1.001 115 D CA 1.323 55.292 54.000 -0.052 0.000 0.849 115 D CB -0.694 40.085 40.800 -0.036 0.000 0.939 115 D HN 0.150 nan 8.370 nan 0.000 0.449 116 L N 0.069 121.243 121.223 -0.082 0.000 2.081 116 L HA -0.197 4.143 4.340 0.000 0.000 0.212 116 L C 2.620 179.371 176.870 -0.199 0.000 1.080 116 L CA 1.700 56.470 54.840 -0.117 0.000 0.754 116 L CB -0.449 41.563 42.059 -0.079 0.000 0.893 116 L HN 0.158 nan 8.230 nan 0.000 0.433 117 E N -0.670 119.440 120.200 -0.149 0.000 2.047 117 E HA -0.222 4.128 4.350 0.000 0.000 0.191 117 E C 2.120 178.607 176.600 -0.188 0.000 0.987 117 E CA 1.831 58.135 56.400 -0.160 0.000 0.799 117 E CB -0.193 29.450 29.700 -0.096 0.000 0.752 117 E HN 0.597 nan 8.360 nan 0.000 0.449 118 T N 0.318 114.788 114.554 -0.140 0.000 2.737 118 T HA -0.250 4.101 4.350 0.000 0.000 0.269 118 T C 1.836 176.433 174.700 -0.172 0.000 1.040 118 T CA 1.226 63.257 62.100 -0.116 0.000 1.142 118 T CB -0.189 68.636 68.868 -0.072 0.000 0.861 118 T HN 0.014 nan 8.240 nan 0.000 0.456 119 Q N 1.565 121.200 119.800 -0.275 0.000 2.050 119 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 119 Q C 2.772 178.267 176.000 -0.841 0.000 0.980 119 Q CA 1.760 57.295 55.803 -0.446 0.000 0.840 119 Q CB -1.086 27.320 28.738 -0.554 0.000 0.898 119 Q HN 0.672 nan 8.270 nan 0.000 0.424 120 S N 1.517 116.670 115.700 -0.912 0.000 2.484 120 S HA -0.178 4.292 4.470 0.000 0.000 0.250 120 S C 1.755 176.225 174.600 -0.216 0.000 0.995 120 S CA 1.633 59.443 58.200 -0.650 0.000 0.967 120 S CB -0.101 62.892 63.200 -0.345 0.000 0.752 120 S HN 0.445 nan 8.310 nan 0.000 0.517 121 Q N 1.406 121.112 119.800 -0.157 0.000 2.342 121 Q HA 0.079 4.420 4.340 0.000 0.000 0.261 121 Q C -0.024 175.984 176.000 0.013 0.000 0.841 121 Q CA 0.199 55.981 55.803 -0.036 0.000 0.969 121 Q CB -0.177 28.535 28.738 -0.043 0.000 1.136 121 Q HN 0.507 nan 8.270 nan 0.000 0.528 122 D N -0.103 120.295 120.400 -0.003 0.000 2.400 122 D HA 0.150 4.790 4.640 0.000 0.000 0.238 122 D C 1.174 177.550 176.300 0.127 0.000 1.157 122 D CA 0.986 55.015 54.000 0.049 0.000 0.889 122 D CB 0.896 41.716 40.800 0.033 0.000 1.199 122 D HN 0.160 nan 8.370 nan 0.000 0.436 123 G N 0.672 109.527 108.800 0.093 0.000 2.453 123 G HA2 -0.127 3.833 3.960 0.000 0.000 0.215 123 G HA3 -0.127 3.833 3.960 0.000 0.000 0.215 123 G C 1.185 176.142 174.900 0.095 0.000 1.147 123 G CA 0.518 45.672 45.100 0.090 0.000 0.802 123 G HN 0.566 nan 8.290 nan 0.000 0.535 124 T N -0.036 114.577 114.554 0.097 0.000 3.500 124 T HA 0.257 4.607 4.350 0.000 0.000 0.244 124 T C 0.701 175.489 174.700 0.147 0.000 0.962 124 T CA -0.131 62.019 62.100 0.084 0.000 0.932 124 T CB -0.486 68.418 68.868 0.061 0.000 1.096 124 T HN 0.260 nan 8.240 nan 0.000 0.617 125 F N 0.526 120.474 119.950 -0.002 0.000 2.658 125 F HA 0.204 4.731 4.527 0.000 0.000 0.293 125 F C 1.446 177.245 175.800 -0.002 0.000 0.986 125 F CA 0.297 58.295 58.000 -0.003 0.000 1.182 125 F CB 0.111 39.110 39.000 -0.003 0.000 0.965 125 F HN 0.274 nan 8.300 nan 0.000 0.659 126 D N 1.341 121.582 120.400 -0.264 0.000 2.218 126 D HA -0.150 4.490 4.640 0.000 0.000 0.204 126 D C 0.940 177.076 176.300 -0.272 0.000 0.976 126 D CA 1.041 54.830 54.000 -0.351 0.000 0.853 126 D CB -0.689 40.054 40.800 -0.094 0.000 0.939 126 D HN 0.346 nan 8.370 nan 0.000 0.481 127 K N 0.306 120.604 120.400 -0.170 0.000 2.170 127 K HA 0.237 4.557 4.320 0.000 0.000 0.241 127 K C 0.286 176.802 176.600 -0.140 0.000 1.071 127 K CA -0.873 55.344 56.287 -0.116 0.000 0.822 127 K CB -0.228 32.234 32.500 -0.063 0.000 1.097 127 K HN 0.108 nan 8.250 nan 0.000 0.522 128 L N -1.665 119.504 121.223 -0.090 0.000 0.585 128 L HA -0.168 4.172 4.340 0.000 0.000 0.356 128 L C -0.175 176.643 176.870 -0.087 0.000 0.995 128 L CA 1.757 56.549 54.840 -0.079 0.000 1.223 128 L CB -1.759 40.251 42.059 -0.080 0.000 0.010 128 L HN 1.244 nan 8.230 nan 0.000 0.091 129 T N 1.324 115.841 114.554 -0.062 0.000 2.795 129 T HA 0.227 4.577 4.350 0.000 0.000 0.314 129 T C 1.301 175.963 174.700 -0.064 0.000 1.069 129 T CA 0.280 62.347 62.100 -0.055 0.000 1.071 129 T CB 0.481 69.327 68.868 -0.037 0.000 0.988 129 T HN 0.637 nan 8.240 nan 0.000 0.543 130 K N 0.587 120.955 120.400 -0.053 0.000 2.211 130 K HA -0.136 4.185 4.320 0.000 0.000 0.204 130 K C 1.996 178.575 176.600 -0.036 0.000 1.047 130 K CA 1.372 57.630 56.287 -0.049 0.000 0.935 130 K CB -0.414 32.067 32.500 -0.033 0.000 0.728 130 K HN 0.691 nan 8.250 nan 0.000 0.452 131 K N 2.018 122.400 120.400 -0.030 0.000 1.969 131 K HA -0.176 4.144 4.320 0.000 0.000 0.223 131 K C 1.982 178.571 176.600 -0.019 0.000 1.048 131 K CA 1.766 58.042 56.287 -0.019 0.000 0.983 131 K CB -0.445 32.045 32.500 -0.017 0.000 0.738 131 K HN -0.020 nan 8.250 nan 0.000 0.446 132 E N -0.113 120.073 120.200 -0.024 0.000 2.118 132 E HA -0.185 4.165 4.350 0.000 0.000 0.195 132 E C 1.872 178.458 176.600 -0.023 0.000 0.992 132 E CA 1.237 57.626 56.400 -0.018 0.000 0.804 132 E CB -0.269 29.418 29.700 -0.022 0.000 0.741 132 E HN 0.458 nan 8.360 nan 0.000 0.458 133 A N 1.477 124.260 122.820 -0.061 0.000 1.851 133 A HA -0.223 4.097 4.320 0.000 0.000 0.216 133 A C 2.269 179.840 177.584 -0.023 0.000 1.195 133 A CA 1.729 53.705 52.037 -0.103 0.000 0.622 133 A CB -0.973 17.926 19.000 -0.169 0.000 0.831 133 A HN 0.322 nan 8.150 nan 0.000 0.444 134 L N -0.268 120.947 121.223 -0.014 0.000 1.997 134 L HA -0.265 4.075 4.340 0.000 0.000 0.216 134 L C 2.514 179.405 176.870 0.035 0.000 1.074 134 L CA 2.729 57.579 54.840 0.016 0.000 0.763 134 L CB -0.539 41.524 42.059 0.007 0.000 0.890 134 L HN 0.504 nan 8.230 nan 0.000 0.434 135 M N -0.920 118.695 119.600 0.026 0.000 2.082 135 M HA -0.276 4.204 4.480 0.000 0.000 0.258 135 M C 2.572 178.904 176.300 0.053 0.000 1.071 135 M CA 2.305 57.624 55.300 0.031 0.000 1.103 135 M CB -0.764 31.849 32.600 0.020 0.000 1.307 135 M HN 0.312 nan 8.290 nan 0.000 0.409 136 R N -0.118 120.427 120.500 0.075 0.000 2.105 136 R HA -0.137 4.203 4.340 0.000 0.000 0.239 136 R C 2.044 178.436 176.300 0.153 0.000 1.135 136 R CA 2.048 58.223 56.100 0.125 0.000 0.967 136 R CB -0.226 30.194 30.300 0.200 0.000 0.861 136 R HN 0.381 nan 8.270 nan 0.000 0.442 137 T N 0.026 114.684 114.554 0.173 0.000 2.614 137 T HA -0.163 4.187 4.350 0.000 0.000 0.263 137 T C 1.736 176.488 174.700 0.087 0.000 1.055 137 T CA 1.475 63.676 62.100 0.169 0.000 1.162 137 T CB -0.300 68.664 68.868 0.160 0.000 0.863 137 T HN 0.313 nan 8.240 nan 0.000 0.414 138 R N 0.915 121.454 120.500 0.066 0.000 2.139 138 R HA -0.149 4.191 4.340 0.000 0.000 0.243 138 R C 2.389 178.710 176.300 0.035 0.000 1.145 138 R CA 1.677 57.804 56.100 0.045 0.000 0.976 138 R CB -0.168 30.154 30.300 0.037 0.000 0.866 138 R HN 0.530 nan 8.270 nan 0.000 0.449 139 E N 0.029 120.250 120.200 0.035 0.000 2.085 139 E HA -0.230 4.120 4.350 0.000 0.000 0.194 139 E C 1.823 178.428 176.600 0.008 0.000 0.994 139 E CA 1.395 57.807 56.400 0.020 0.000 0.801 139 E CB -0.022 29.691 29.700 0.021 0.000 0.743 139 E HN 0.273 nan 8.360 nan 0.000 0.453 140 L N 1.270 122.498 121.223 0.008 0.000 1.989 140 L HA -0.236 4.104 4.340 0.000 0.000 0.211 140 L C 2.199 179.066 176.870 -0.005 0.000 1.071 140 L CA 1.904 56.736 54.840 -0.012 0.000 0.749 140 L CB -0.519 41.524 42.059 -0.027 0.000 0.890 140 L HN 0.169 nan 8.230 nan 0.000 0.431 141 E N -0.521 119.685 120.200 0.011 0.000 2.063 141 E HA -0.334 4.016 4.350 0.000 0.000 0.221 141 E C 2.192 178.805 176.600 0.021 0.000 1.052 141 E CA 1.605 58.017 56.400 0.019 0.000 0.891 141 E CB -0.386 29.333 29.700 0.033 0.000 0.792 141 E HN 0.215 nan 8.360 nan 0.000 0.482 142 K N 0.935 121.353 120.400 0.030 0.000 2.020 142 K HA -0.150 4.170 4.320 0.000 0.000 0.212 142 K C 2.316 178.924 176.600 0.015 0.000 1.050 142 K CA 1.216 57.527 56.287 0.039 0.000 0.929 142 K CB -0.661 31.857 32.500 0.031 0.000 0.714 142 K HN 0.170 nan 8.250 nan 0.000 0.443 143 L N 0.534 121.752 121.223 -0.008 0.000 2.081 143 L HA -0.225 4.115 4.340 0.000 0.000 0.212 143 L C 2.211 179.054 176.870 -0.045 0.000 1.080 143 L CA 1.443 56.263 54.840 -0.033 0.000 0.754 143 L CB -0.241 41.794 42.059 -0.040 0.000 0.893 143 L HN 0.194 nan 8.230 nan 0.000 0.433 144 E N -0.247 119.932 120.200 -0.036 0.000 2.216 144 E HA -0.126 4.224 4.350 0.000 0.000 0.192 144 E C 1.813 178.373 176.600 -0.068 0.000 0.988 144 E CA 0.727 57.099 56.400 -0.047 0.000 0.834 144 E CB -0.021 29.662 29.700 -0.030 0.000 0.772 144 E HN 0.518 nan 8.360 nan 0.000 0.479 145 N N -0.444 118.228 118.700 -0.048 0.000 2.205 145 N HA -0.161 4.579 4.740 0.000 0.000 0.186 145 N C 1.563 177.039 175.510 -0.056 0.000 1.015 145 N CA 1.437 54.437 53.050 -0.084 0.000 0.862 145 N CB 0.025 38.573 38.487 0.101 0.000 0.986 145 N HN 0.117 nan 8.380 nan 0.000 0.429 146 S N 0.203 115.882 115.700 -0.036 0.000 2.591 146 S HA 0.170 4.640 4.470 0.000 0.000 0.235 146 S C 1.868 176.385 174.600 -0.138 0.000 1.074 146 S CA -0.133 58.028 58.200 -0.064 0.000 0.925 146 S CB -0.270 62.896 63.200 -0.056 0.000 0.818 146 S HN 0.092 nan 8.310 nan 0.000 0.535 147 L N 1.891 123.038 121.223 -0.127 0.000 2.162 147 L HA 0.234 4.574 4.340 0.000 0.000 0.205 147 L C 2.904 179.700 176.870 -0.123 0.000 1.086 147 L CA 0.876 55.634 54.840 -0.135 0.000 0.778 147 L CB -1.334 40.650 42.059 -0.124 0.000 0.928 147 L HN 0.491 nan 8.230 nan 0.000 0.446 148 G N 0.825 109.557 108.800 -0.114 0.000 2.574 148 G HA2 -0.311 3.650 3.960 0.000 0.000 0.220 148 G HA3 -0.311 3.650 3.960 0.000 0.000 0.220 148 G C 1.452 176.263 174.900 -0.149 0.000 1.173 148 G CA 0.932 45.976 45.100 -0.094 0.000 0.772 148 G HN 0.500 nan 8.290 nan 0.000 0.585 149 G N -0.496 108.065 108.800 -0.397 0.000 3.028 149 G HA2 0.241 4.201 3.960 0.000 0.000 0.205 149 G HA3 0.241 4.201 3.960 0.000 0.000 0.205 149 G C 0.886 175.612 174.900 -0.290 0.000 1.182 149 G CA 0.547 45.146 45.100 -0.834 0.000 0.860 149 G HN 0.588 nan 8.290 nan 0.000 0.507 150 I N -1.480 119.052 120.570 -0.064 0.000 4.494 150 I HA 0.079 4.250 4.170 0.000 0.000 0.393 150 I C 2.075 178.254 176.117 0.105 0.000 1.100 150 I CA 0.129 61.493 61.300 0.107 0.000 1.300 150 I CB -0.094 37.912 38.000 0.009 0.000 2.388 150 I HN 0.206 nan 8.210 nan 0.000 0.754 151 K N 0.059 120.488 120.400 0.049 0.000 2.089 151 K HA -0.149 4.172 4.320 0.000 0.000 0.210 151 K C 0.110 176.773 176.600 0.105 0.000 1.048 151 K CA 1.621 57.932 56.287 0.039 0.000 0.926 151 K CB -0.370 32.136 32.500 0.011 0.000 0.714 151 K HN 0.244 nan 8.250 nan 0.000 0.448 152 D N 1.293 121.794 120.400 0.168 0.000 2.563 152 D HA 0.127 4.767 4.640 0.000 0.000 0.222 152 D C -0.478 176.029 176.300 0.345 0.000 1.145 152 D CA 0.352 54.476 54.000 0.207 0.000 1.001 152 D CB 0.549 41.447 40.800 0.163 0.000 1.049 152 D HN 0.275 nan 8.370 nan 0.000 0.515 153 M N 0.686 120.434 119.600 0.247 0.000 2.800 153 M HA 0.145 4.625 4.480 0.000 0.000 0.245 153 M C -0.115 176.287 176.300 0.171 0.000 1.158 153 M CA -0.307 55.084 55.300 0.152 0.000 0.810 153 M CB 0.843 33.350 32.600 -0.156 0.000 3.019 153 M HN 0.179 nan 8.290 nan 0.000 0.381 154 G N 1.261 110.156 108.800 0.159 0.000 3.352 154 G HA2 0.458 4.418 3.960 0.000 0.000 0.236 154 G HA3 0.458 4.418 3.960 0.000 0.000 0.236 154 G C 0.316 175.083 174.900 -0.221 0.000 1.324 154 G CA 0.500 45.708 45.100 0.181 0.000 1.404 154 G HN 0.734 nan 8.290 nan 0.000 0.542 155 G N -0.409 108.151 108.800 -0.399 0.000 2.691 155 G HA2 0.439 4.399 3.960 0.000 0.000 0.298 155 G HA3 0.439 4.399 3.960 0.000 0.000 0.298 155 G C -0.649 173.921 174.900 -0.549 0.000 1.471 155 G CA -1.082 43.659 45.100 -0.599 0.000 0.912 155 G HN 0.195 nan 8.290 nan 0.000 0.553 156 L N 2.151 123.023 121.223 -0.585 0.000 2.536 156 L HA 0.227 4.567 4.340 0.000 0.000 0.294 156 L C -1.270 175.461 176.870 -0.233 0.000 1.257 156 L CA -0.469 54.153 54.840 -0.363 0.000 0.850 156 L CB -0.395 41.512 42.059 -0.254 0.000 1.105 156 L HN 0.358 nan 8.230 nan 0.000 0.517 157 P HA 0.084 nan 4.420 nan 0.000 0.272 157 P C -0.644 176.643 177.300 -0.021 0.000 1.223 157 P CA -0.355 62.681 63.100 -0.106 0.000 0.784 157 P CB 0.927 32.596 31.700 -0.050 0.000 0.923 158 D N 0.183 120.602 120.400 0.033 0.000 2.213 158 D HA 0.121 4.761 4.640 0.000 0.000 0.205 158 D C 1.034 177.391 176.300 0.096 0.000 0.961 158 D CA 1.051 55.083 54.000 0.054 0.000 0.853 158 D CB 0.034 40.876 40.800 0.070 0.000 0.967 158 D HN 0.490 nan 8.370 nan 0.000 0.496 159 A N -0.388 122.519 122.820 0.146 0.000 2.507 159 A HA 0.759 5.079 4.320 0.000 0.000 0.284 159 A C -1.810 175.913 177.584 0.232 0.000 1.281 159 A CA -0.549 51.631 52.037 0.239 0.000 0.744 159 A CB 1.466 20.662 19.000 0.325 0.000 1.332 159 A HN 0.061 nan 8.150 nan 0.000 0.454 160 L N -0.605 120.817 121.223 0.332 0.000 2.795 160 L HA 0.610 4.950 4.340 0.000 0.000 0.260 160 L C -2.144 174.937 176.870 0.351 0.000 0.935 160 L CA -0.018 54.970 54.840 0.247 0.000 0.985 160 L CB 1.506 43.631 42.059 0.111 0.000 1.433 160 L HN 0.717 nan 8.230 nan 0.000 0.447 161 F N 6.395 126.352 119.950 0.011 0.000 2.430 161 F HA 0.686 5.213 4.527 0.000 0.000 0.362 161 F C -1.205 174.544 175.800 -0.085 0.000 1.103 161 F CA -0.667 57.275 58.000 -0.096 0.000 1.045 161 F CB 1.346 40.015 39.000 -0.551 0.000 1.276 161 F HN 0.372 nan 8.300 nan 0.000 0.444 162 V N 7.984 127.659 119.914 -0.399 0.000 2.532 162 V HA 0.325 4.445 4.120 0.000 0.000 0.295 162 V C 0.780 176.619 176.094 -0.425 0.000 1.041 162 V CA -0.414 61.724 62.300 -0.270 0.000 0.926 162 V CB 1.481 33.206 31.823 -0.164 0.000 0.992 162 V HN 0.879 nan 8.190 nan 0.000 0.457 163 I N 4.126 124.597 120.570 -0.164 0.000 2.036 163 I HA -0.007 4.163 4.170 0.000 0.000 0.231 163 I C 0.863 176.935 176.117 -0.076 0.000 1.044 163 I CA 1.688 62.940 61.300 -0.080 0.000 1.315 163 I CB -0.186 37.864 38.000 0.083 0.000 1.051 163 I HN 0.931 nan 8.210 nan 0.000 0.391 164 D N -0.686 119.712 120.400 -0.003 0.000 2.192 164 D HA 0.536 5.176 4.640 0.000 0.000 0.246 164 D C 0.359 176.658 176.300 -0.003 0.000 1.042 164 D CA 0.142 54.151 54.000 0.014 0.000 0.847 164 D CB 1.599 42.441 40.800 0.069 0.000 1.186 164 D HN 0.408 nan 8.370 nan 0.000 0.461 165 A N 3.471 126.280 122.820 -0.018 0.000 2.252 165 A HA 0.035 4.355 4.320 0.000 0.000 0.207 165 A C 1.026 178.616 177.584 0.010 0.000 1.194 165 A CA 0.495 52.515 52.037 -0.028 0.000 0.809 165 A CB -0.094 18.882 19.000 -0.040 0.000 0.814 165 A HN 0.602 nan 8.150 nan 0.000 0.482 166 D N -1.602 118.826 120.400 0.046 0.000 2.845 166 D HA -0.008 4.632 4.640 0.000 0.000 0.272 166 D C 1.481 177.857 176.300 0.128 0.000 1.275 166 D CA 0.776 54.810 54.000 0.058 0.000 1.029 166 D CB -0.478 40.351 40.800 0.049 0.000 1.131 166 D HN 0.487 nan 8.370 nan 0.000 0.423 167 H N 1.292 120.396 119.070 0.056 0.000 2.460 167 H HA -0.085 4.471 4.556 0.000 0.000 0.297 167 H C 0.739 176.171 175.328 0.173 0.000 1.103 167 H CA 1.413 57.525 56.048 0.107 0.000 1.292 167 H CB 0.321 30.130 29.762 0.077 0.000 1.376 167 H HN -0.013 nan 8.280 nan 0.000 0.531 168 E N -0.629 119.618 120.200 0.079 0.000 2.451 168 E HA -0.007 4.343 4.350 0.000 0.000 0.194 168 E C 1.447 177.922 176.600 -0.207 0.000 1.027 168 E CA 0.446 56.778 56.400 -0.114 0.000 0.914 168 E CB -0.517 29.106 29.700 -0.128 0.000 1.054 168 E HN 0.866 nan 8.360 nan 0.000 0.461 169 H N 0.184 119.149 119.070 -0.175 0.000 2.297 169 H HA -0.197 4.359 4.556 0.000 0.000 0.289 169 H C 1.740 176.933 175.328 -0.225 0.000 1.105 169 H CA 1.747 57.697 56.048 -0.164 0.000 1.219 169 H CB -0.257 29.443 29.762 -0.103 0.000 1.351 169 H HN 0.036 nan 8.280 nan 0.000 0.481 170 I N 1.571 121.562 120.570 -0.965 0.000 2.194 170 I HA -0.308 3.862 4.170 0.000 0.000 0.246 170 I C 2.930 178.606 176.117 -0.735 0.000 1.093 170 I CA 1.431 62.325 61.300 -0.675 0.000 1.355 170 I CB -1.723 35.977 38.000 -0.500 0.000 1.046 170 I HN 0.615 nan 8.210 nan 0.000 0.413 171 A N 1.212 123.332 122.820 -1.167 0.000 1.865 171 A HA -0.214 4.106 4.320 0.000 0.000 0.217 171 A C 2.279 179.397 177.584 -0.778 0.000 1.191 171 A CA 1.935 52.920 52.037 -1.753 0.000 0.623 171 A CB -0.893 17.113 19.000 -1.656 0.000 0.826 171 A HN 0.348 nan 8.150 nan 0.000 0.444 172 I N 0.139 120.423 120.570 -0.477 0.000 2.163 172 I HA -0.261 3.909 4.170 0.000 0.000 0.243 172 I C 2.432 178.433 176.117 -0.194 0.000 1.085 172 I CA 1.823 62.966 61.300 -0.261 0.000 1.347 172 I CB -0.408 37.486 38.000 -0.178 0.000 1.044 172 I HN 0.258 nan 8.210 nan 0.000 0.408 173 K N 1.252 121.536 120.400 -0.192 0.000 2.089 173 K HA -0.262 4.058 4.320 0.000 0.000 0.210 173 K C 1.911 178.465 176.600 -0.076 0.000 1.048 173 K CA 1.990 58.210 56.287 -0.112 0.000 0.926 173 K CB -0.190 32.251 32.500 -0.099 0.000 0.714 173 K HN 0.486 nan 8.250 nan 0.000 0.448 174 E N -0.222 119.926 120.200 -0.086 0.000 2.046 174 E HA -0.123 4.227 4.350 0.000 0.000 0.190 174 E C 2.062 178.672 176.600 0.016 0.000 0.982 174 E CA 0.849 57.260 56.400 0.019 0.000 0.800 174 E CB -0.157 29.643 29.700 0.167 0.000 0.756 174 E HN 0.407 nan 8.360 nan 0.000 0.449 175 A N 2.784 125.591 122.820 -0.022 0.000 1.848 175 A HA -0.323 3.997 4.320 0.000 0.000 0.217 175 A C 1.863 179.434 177.584 -0.023 0.000 1.220 175 A CA 2.525 54.554 52.037 -0.013 0.000 0.645 175 A CB -1.284 17.686 19.000 -0.050 0.000 0.842 175 A HN 0.399 nan 8.150 nan 0.000 0.451 176 N N 0.712 119.385 118.700 -0.046 0.000 2.334 176 N HA -0.208 4.532 4.740 0.000 0.000 0.187 176 N C 1.287 176.783 175.510 -0.023 0.000 1.016 176 N CA 1.540 54.566 53.050 -0.040 0.000 0.879 176 N CB -0.736 37.721 38.487 -0.050 0.000 0.965 176 N HN 0.696 nan 8.380 nan 0.000 0.438 177 N N 0.889 119.580 118.700 -0.015 0.000 2.270 177 N HA -0.042 4.698 4.740 0.000 0.000 0.181 177 N C 1.056 176.568 175.510 0.004 0.000 1.016 177 N CA 0.665 53.714 53.050 -0.003 0.000 0.870 177 N CB 0.023 38.514 38.487 0.006 0.000 0.979 177 N HN 0.352 nan 8.380 nan 0.000 0.431 178 L N -0.394 120.834 121.223 0.008 0.000 2.567 178 L HA 0.262 4.602 4.340 0.000 0.000 0.225 178 L C 0.846 177.715 176.870 -0.002 0.000 1.119 178 L CA 0.340 55.185 54.840 0.009 0.000 0.871 178 L CB -0.053 42.017 42.059 0.019 0.000 1.036 178 L HN 0.225 nan 8.230 nan 0.000 0.459 179 G N 1.760 110.556 108.800 -0.006 0.000 2.370 179 G HA2 -0.188 3.772 3.960 0.000 0.000 0.268 179 G HA3 -0.188 3.772 3.960 0.000 0.000 0.268 179 G C -0.344 174.550 174.900 -0.010 0.000 1.122 179 G CA -0.493 44.601 45.100 -0.010 0.000 0.963 179 G HN 0.105 nan 8.290 nan 0.000 0.500 180 I N 0.277 120.837 120.570 -0.016 0.000 2.411 180 I HA 0.318 4.488 4.170 0.000 0.000 0.284 180 I C -2.109 173.977 176.117 -0.051 0.000 1.012 180 I CA -3.267 58.024 61.300 -0.015 0.000 1.119 180 I CB 1.252 39.253 38.000 0.001 0.000 1.261 180 I HN -0.126 nan 8.210 nan 0.000 0.448 181 P HA 0.043 nan 4.420 nan 0.000 0.262 181 P C -0.485 176.589 177.300 -0.377 0.000 1.182 181 P CA 0.266 63.247 63.100 -0.198 0.000 0.761 181 P CB 0.577 32.186 31.700 -0.152 0.000 0.795 182 V N 4.973 124.619 119.914 -0.448 0.000 2.555 182 V HA 0.467 4.587 4.120 0.000 0.000 0.302 182 V C -0.364 175.410 176.094 -0.534 0.000 1.038 182 V CA -0.386 61.680 62.300 -0.389 0.000 0.887 182 V CB 1.217 32.930 31.823 -0.184 0.000 0.991 182 V HN 0.290 nan 8.190 nan 0.000 0.434 183 F N 2.948 122.903 119.950 0.008 0.000 2.445 183 F HA 0.849 5.376 4.527 0.000 0.000 0.348 183 F C 0.349 176.008 175.800 -0.235 0.000 1.125 183 F CA -0.461 57.562 58.000 0.040 0.000 0.983 183 F CB 1.758 40.871 39.000 0.188 0.000 1.198 183 F HN 0.612 nan 8.300 nan 0.000 0.436 184 A N 3.144 125.936 122.820 -0.046 0.000 2.515 184 A HA 0.833 5.154 4.320 0.000 0.000 0.296 184 A C -0.972 176.552 177.584 -0.099 0.000 1.094 184 A CA -0.757 51.151 52.037 -0.215 0.000 0.718 184 A CB 1.246 20.148 19.000 -0.163 0.000 1.307 184 A HN 0.698 nan 8.150 nan 0.000 0.408 185 I N 2.445 122.945 120.570 -0.116 0.000 2.256 185 I HA 0.249 4.419 4.170 0.000 0.000 0.294 185 I C -0.090 176.005 176.117 -0.036 0.000 1.127 185 I CA -0.504 60.768 61.300 -0.047 0.000 1.247 185 I CB 0.616 38.610 38.000 -0.010 0.000 1.460 185 I HN 0.440 nan 8.210 nan 0.000 0.511 186 V N 3.209 123.091 119.914 -0.053 0.000 2.432 186 V HA 0.549 4.669 4.120 0.000 0.000 0.275 186 V C -0.323 175.775 176.094 0.007 0.000 1.043 186 V CA -0.417 61.868 62.300 -0.025 0.000 0.925 186 V CB 1.353 33.151 31.823 -0.041 0.000 0.985 186 V HN 0.697 nan 8.190 nan 0.000 0.466 187 D N 2.388 122.821 120.400 0.056 0.000 2.738 187 D HA 0.346 4.986 4.640 0.000 0.000 0.237 187 D C 0.859 177.223 176.300 0.107 0.000 1.123 187 D CA 0.378 54.435 54.000 0.095 0.000 0.856 187 D CB 1.939 42.815 40.800 0.127 0.000 1.552 187 D HN 0.866 nan 8.370 nan 0.000 0.480 188 T N 1.588 116.210 114.554 0.113 0.000 7.154 188 T HA -0.448 3.902 4.350 0.000 0.000 0.250 188 T C 1.079 175.858 174.700 0.130 0.000 1.622 188 T CA 2.145 64.308 62.100 0.106 0.000 1.565 188 T CB -2.073 66.855 68.868 0.100 0.000 1.801 188 T HN 0.723 nan 8.240 nan 0.000 0.676 189 N N 3.451 122.232 118.700 0.136 0.000 2.542 189 N HA 0.210 4.950 4.740 0.000 0.000 0.234 189 N C -0.601 174.944 175.510 0.058 0.000 1.257 189 N CA 0.154 53.271 53.050 0.112 0.000 0.883 189 N CB -0.260 38.314 38.487 0.145 0.000 1.197 189 N HN 0.670 nan 8.380 nan 0.000 0.488 190 S N -0.302 115.429 115.700 0.050 0.000 2.638 190 S HA 0.247 4.717 4.470 0.000 0.000 0.302 190 S C -1.084 173.526 174.600 0.016 0.000 1.096 190 S CA -0.897 57.321 58.200 0.031 0.000 0.953 190 S CB 2.110 65.333 63.200 0.038 0.000 1.107 190 S HN 0.286 nan 8.310 nan 0.000 0.503 191 D N 1.891 122.293 120.400 0.003 0.000 2.441 191 D HA 0.295 4.935 4.640 0.000 0.000 0.231 191 D C -1.651 174.654 176.300 0.007 0.000 1.073 191 D CA -2.009 51.989 54.000 -0.004 0.000 0.850 191 D CB 1.599 42.386 40.800 -0.023 0.000 1.062 191 D HN 0.154 nan 8.370 nan 0.000 0.524 192 P HA -0.039 nan 4.420 nan 0.000 0.222 192 P C 0.650 177.960 177.300 0.017 0.000 1.153 192 P CA 0.341 63.468 63.100 0.044 0.000 0.798 192 P CB 0.677 32.475 31.700 0.164 0.000 0.796 193 D N 0.532 120.939 120.400 0.012 0.000 2.220 193 D HA -0.163 4.477 4.640 0.000 0.000 0.198 193 D C 2.084 178.371 176.300 -0.023 0.000 1.001 193 D CA 1.774 55.770 54.000 -0.007 0.000 0.875 193 D CB -0.896 39.895 40.800 -0.015 0.000 0.921 193 D HN 0.274 nan 8.370 nan 0.000 0.454 194 G N 1.072 109.855 108.800 -0.028 0.000 2.662 194 G HA2 -0.050 3.910 3.960 0.000 0.000 0.215 194 G HA3 -0.050 3.910 3.960 0.000 0.000 0.215 194 G C 0.506 175.372 174.900 -0.056 0.000 1.310 194 G CA 0.304 45.378 45.100 -0.043 0.000 0.849 194 G HN 0.202 nan 8.290 nan 0.000 0.568 195 V N 2.627 122.503 119.914 -0.062 0.000 2.790 195 V HA -0.022 4.098 4.120 0.000 0.000 0.304 195 V C 0.988 177.040 176.094 -0.070 0.000 1.142 195 V CA 1.267 63.524 62.300 -0.073 0.000 1.282 195 V CB 0.722 32.508 31.823 -0.062 0.000 0.877 195 V HN 0.731 nan 8.190 nan 0.000 0.504 196 D N 1.756 122.108 120.400 -0.080 0.000 2.350 196 D HA 0.084 4.724 4.640 0.000 0.000 0.213 196 D C -0.061 176.115 176.300 -0.206 0.000 1.031 196 D CA 0.287 54.218 54.000 -0.116 0.000 0.861 196 D CB -0.009 40.734 40.800 -0.096 0.000 0.926 196 D HN 0.432 nan 8.370 nan 0.000 0.520 197 F N 1.214 121.085 119.950 -0.132 0.000 2.552 197 F HA 0.284 4.811 4.527 0.000 0.000 0.369 197 F C -0.248 175.542 175.800 -0.016 0.000 1.112 197 F CA -1.199 56.789 58.000 -0.020 0.000 1.129 197 F CB 1.406 40.473 39.000 0.112 0.000 1.360 197 F HN -0.300 nan 8.300 nan 0.000 0.473 198 V N 5.005 124.903 119.914 -0.028 0.000 2.673 198 V HA 0.036 4.156 4.120 0.000 0.000 0.303 198 V C 0.508 176.531 176.094 -0.118 0.000 1.046 198 V CA 0.410 62.607 62.300 -0.172 0.000 1.126 198 V CB 0.707 32.239 31.823 -0.486 0.000 0.934 198 V HN 0.488 nan 8.190 nan 0.000 0.487 199 I N 6.076 126.562 120.570 -0.139 0.000 2.926 199 I HA 0.237 4.408 4.170 0.000 0.000 0.295 199 I C -2.337 173.657 176.117 -0.205 0.000 1.463 199 I CA -1.366 59.859 61.300 -0.126 0.000 0.892 199 I CB 1.731 39.771 38.000 0.067 0.000 1.874 199 I HN 0.465 nan 8.210 nan 0.000 0.620 200 P HA 0.066 nan 4.420 nan 0.000 0.257 200 P C 0.112 177.375 177.300 -0.063 0.000 1.269 200 P CA 0.807 63.806 63.100 -0.169 0.000 1.122 200 P CB 0.431 32.022 31.700 -0.182 0.000 1.285 201 G N 2.565 111.377 108.800 0.020 0.000 2.704 201 G HA2 0.217 4.177 3.960 0.000 0.000 0.293 201 G HA3 0.217 4.177 3.960 0.000 0.000 0.293 201 G C -1.016 174.004 174.900 0.199 0.000 1.421 201 G CA -1.026 44.180 45.100 0.177 0.000 0.870 201 G HN 0.382 nan 8.290 nan 0.000 0.492 202 N N 0.680 119.601 118.700 0.368 0.000 2.236 202 N HA -0.076 4.664 4.740 0.000 0.000 0.274 202 N C 1.713 177.330 175.510 0.178 0.000 1.339 202 N CA 0.699 53.900 53.050 0.252 0.000 0.845 202 N CB 0.717 39.305 38.487 0.169 0.000 1.091 202 N HN 0.583 nan 8.380 nan 0.000 0.489 203 D N 1.902 122.420 120.400 0.197 0.000 2.271 203 D HA -0.208 4.432 4.640 0.000 0.000 0.207 203 D C 0.317 176.697 176.300 0.133 0.000 0.983 203 D CA 1.477 55.563 54.000 0.143 0.000 0.878 203 D CB 0.162 41.041 40.800 0.132 0.000 0.920 203 D HN 0.706 nan 8.370 nan 0.000 0.479 204 D N -0.581 119.913 120.400 0.157 0.000 3.268 204 D HA 0.455 5.095 4.640 0.000 0.000 0.173 204 D C -0.919 175.404 176.300 0.039 0.000 1.219 204 D CA 1.374 55.434 54.000 0.101 0.000 1.514 204 D CB 0.237 41.110 40.800 0.121 0.000 1.174 204 D HN 0.180 nan 8.370 nan 0.000 0.170 205 A N 0.381 123.186 122.820 -0.024 0.000 1.524 205 A HA -0.139 4.181 4.320 0.000 0.000 0.196 205 A C 1.253 178.820 177.584 -0.029 0.000 1.263 205 A CA 0.486 52.474 52.037 -0.082 0.000 0.624 205 A CB -1.512 17.416 19.000 -0.119 0.000 1.151 205 A HN 0.477 nan 8.150 nan 0.000 0.179 206 I N 1.474 122.032 120.570 -0.021 0.000 2.227 206 I HA -0.301 3.869 4.170 0.000 0.000 0.250 206 I C 2.305 178.421 176.117 -0.001 0.000 1.087 206 I CA 2.653 63.953 61.300 -0.000 0.000 1.352 206 I CB -1.160 36.839 38.000 -0.002 0.000 1.043 206 I HN 0.865 nan 8.210 nan 0.000 0.425 207 R N 1.234 121.723 120.500 -0.018 0.000 2.057 207 R HA 0.114 4.454 4.340 0.000 0.000 0.224 207 R C 2.402 178.691 176.300 -0.020 0.000 1.136 207 R CA 1.614 57.704 56.100 -0.017 0.000 0.968 207 R CB -0.843 29.442 30.300 -0.025 0.000 0.863 207 R HN 0.287 nan 8.270 nan 0.000 0.433 208 A N 0.517 123.315 122.820 -0.037 0.000 1.892 208 A HA -0.198 4.122 4.320 0.000 0.000 0.218 208 A C 2.261 179.842 177.584 -0.005 0.000 1.188 208 A CA 2.435 54.421 52.037 -0.085 0.000 0.631 208 A CB -1.283 17.662 19.000 -0.092 0.000 0.822 208 A HN 0.290 nan 8.150 nan 0.000 0.447 209 V N -1.304 118.635 119.914 0.041 0.000 2.255 209 V HA -0.265 3.855 4.120 0.000 0.000 0.247 209 V C 2.517 178.687 176.094 0.127 0.000 1.051 209 V CA 2.832 65.195 62.300 0.105 0.000 1.018 209 V CB -2.358 29.523 31.823 0.097 0.000 0.641 209 V HN 0.659 nan 8.190 nan 0.000 0.445 210 T N -0.986 113.614 114.554 0.077 0.000 2.821 210 T HA -0.112 4.238 4.350 0.000 0.000 0.267 210 T C 2.049 176.784 174.700 0.059 0.000 1.046 210 T CA 1.479 63.617 62.100 0.062 0.000 1.139 210 T CB -0.549 68.335 68.868 0.027 0.000 0.871 210 T HN 0.272 nan 8.240 nan 0.000 0.454 211 L N -0.013 121.236 121.223 0.044 0.000 1.951 211 L HA -0.158 4.182 4.340 0.000 0.000 0.222 211 L C 2.473 179.404 176.870 0.103 0.000 1.078 211 L CA 2.216 57.074 54.840 0.030 0.000 0.778 211 L CB -1.212 40.831 42.059 -0.025 0.000 0.893 211 L HN 0.246 nan 8.230 nan 0.000 0.436 212 Y N -0.222 120.064 120.300 -0.022 0.000 2.293 212 Y HA -0.177 4.373 4.550 0.000 0.000 0.291 212 Y C 2.628 178.542 175.900 0.022 0.000 1.137 212 Y CA 0.767 58.877 58.100 0.017 0.000 1.202 212 Y CB -0.292 38.263 38.460 0.158 0.000 0.990 212 Y HN 0.139 nan 8.280 nan 0.000 0.537 213 L N -1.262 120.076 121.223 0.193 0.000 1.970 213 L HA -0.244 4.096 4.340 0.000 0.000 0.212 213 L C 2.484 179.367 176.870 0.022 0.000 1.071 213 L CA 1.867 56.804 54.840 0.161 0.000 0.751 213 L CB -1.018 41.150 42.059 0.182 0.000 0.889 213 L HN 0.331 nan 8.230 nan 0.000 0.432 214 G N -1.573 107.220 108.800 -0.011 0.000 2.403 214 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 214 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 214 G C 1.675 176.509 174.900 -0.110 0.000 1.154 214 G CA 0.661 45.724 45.100 -0.063 0.000 0.784 214 G HN 0.529 nan 8.290 nan 0.000 0.538 215 A N 0.784 123.529 122.820 -0.126 0.000 1.883 215 A HA -0.027 4.293 4.320 0.000 0.000 0.217 215 A C 2.720 180.117 177.584 -0.312 0.000 1.186 215 A CA 2.798 54.720 52.037 -0.192 0.000 0.624 215 A CB -0.913 17.988 19.000 -0.164 0.000 0.822 215 A HN 0.908 nan 8.150 nan 0.000 0.444 216 V N -2.491 117.144 119.914 -0.466 0.000 2.453 216 V HA 0.031 4.151 4.120 0.000 0.000 0.247 216 V C 2.541 178.456 176.094 -0.297 0.000 1.048 216 V CA 1.579 63.533 62.300 -0.576 0.000 1.049 216 V CB -1.560 29.625 31.823 -1.063 0.000 0.672 216 V HN 0.545 nan 8.190 nan 0.000 0.457 217 A N 1.216 123.943 122.820 -0.155 0.000 1.873 217 A HA -0.092 4.228 4.320 0.000 0.000 0.218 217 A C 2.559 180.071 177.584 -0.121 0.000 1.193 217 A CA 3.162 55.145 52.037 -0.091 0.000 0.629 217 A CB -1.345 17.582 19.000 -0.121 0.000 0.826 217 A HN 0.998 nan 8.150 nan 0.000 0.447 218 A N -0.315 122.426 122.820 -0.132 0.000 1.841 218 A HA -0.160 4.160 4.320 0.000 0.000 0.216 218 A C 2.411 179.921 177.584 -0.122 0.000 1.199 218 A CA 3.080 55.047 52.037 -0.117 0.000 0.621 218 A CB -1.785 17.150 19.000 -0.109 0.000 0.835 218 A HN 0.905 nan 8.150 nan 0.000 0.445 219 T N -2.126 112.336 114.554 -0.154 0.000 2.848 219 T HA -0.129 4.221 4.350 0.000 0.000 0.269 219 T C 1.537 176.147 174.700 -0.151 0.000 1.081 219 T CA 1.612 63.617 62.100 -0.157 0.000 1.125 219 T CB -0.560 68.183 68.868 -0.208 0.000 0.848 219 T HN 0.104 nan 8.240 nan 0.000 0.503 220 V N 2.274 122.100 119.914 -0.146 0.000 2.575 220 V HA 0.001 4.121 4.120 0.000 0.000 0.242 220 V C 2.849 178.895 176.094 -0.080 0.000 1.045 220 V CA 1.393 63.627 62.300 -0.111 0.000 1.065 220 V CB -0.372 31.411 31.823 -0.067 0.000 0.717 220 V HN 0.581 nan 8.190 nan 0.000 0.467 221 R N 0.507 120.957 120.500 -0.084 0.000 2.115 221 R HA -0.090 4.250 4.340 0.000 0.000 0.230 221 R C 1.797 178.057 176.300 -0.066 0.000 1.111 221 R CA 1.404 57.459 56.100 -0.076 0.000 0.976 221 R CB -0.437 29.811 30.300 -0.086 0.000 0.870 221 R HN 0.356 nan 8.270 nan 0.000 0.445 222 E N 1.224 121.382 120.200 -0.070 0.000 2.106 222 E HA -0.076 4.274 4.350 0.000 0.000 0.192 222 E C 2.217 178.786 176.600 -0.052 0.000 0.984 222 E CA 1.484 57.848 56.400 -0.060 0.000 0.806 222 E CB -0.543 29.119 29.700 -0.063 0.000 0.750 222 E HN 0.622 nan 8.360 nan 0.000 0.458 223 G N 2.173 110.938 108.800 -0.057 0.000 2.479 223 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 223 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 223 G C 1.176 176.055 174.900 -0.035 0.000 1.115 223 G CA 0.070 45.142 45.100 -0.047 0.000 0.757 223 G HN 0.105 nan 8.290 nan 0.000 0.560 224 R N 1.053 121.531 120.500 -0.037 0.000 2.858 224 R HA 0.226 4.566 4.340 0.000 0.000 0.228 224 R C 0.684 176.968 176.300 -0.027 0.000 1.471 224 R CA 0.305 56.388 56.100 -0.029 0.000 1.342 224 R CB -1.210 29.069 30.300 -0.035 0.000 1.152 224 R HN 0.212 nan 8.270 nan 0.000 0.521 225 S N 0.000 115.685 115.700 -0.025 0.000 2.498 225 S HA 0.000 4.470 4.470 0.000 0.000 0.327 225 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 225 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517