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 3ofx_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 0.000 176.339 176.300 0.065 0.000 1.140 8 M CA 0.000 55.323 55.300 0.038 0.000 0.988 8 M CB 0.000 32.612 32.600 0.021 0.000 1.302 9 L N 5.139 126.398 121.223 0.059 0.000 2.385 9 L HA 0.166 4.506 4.340 -0.000 0.000 0.281 9 L C 0.740 177.656 176.870 0.077 0.000 1.106 9 L CA 0.308 55.198 54.840 0.083 0.000 0.856 9 L CB 0.386 42.487 42.059 0.071 0.000 1.186 9 L HN 0.340 nan 8.230 nan 0.000 0.453 10 K N 3.754 124.207 120.400 0.089 0.000 2.410 10 K HA 0.357 4.677 4.320 -0.000 0.000 0.200 10 K C 0.286 176.923 176.600 0.061 0.000 1.023 10 K CA -0.138 56.182 56.287 0.056 0.000 1.149 10 K CB 0.450 32.967 32.500 0.028 0.000 0.859 10 K HN 0.495 nan 8.250 nan 0.000 0.514 11 A N 1.340 124.223 122.820 0.105 0.000 2.354 11 A HA 0.494 4.814 4.320 -0.000 0.000 0.281 11 A C 1.116 178.771 177.584 0.120 0.000 1.174 11 A CA -0.225 51.896 52.037 0.139 0.000 0.828 11 A CB 0.478 19.647 19.000 0.281 0.000 1.099 11 A HN 0.374 nan 8.150 nan 0.000 0.516 12 G N 1.335 110.187 108.800 0.087 0.000 2.654 12 G HA2 0.298 4.258 3.960 -0.000 0.000 0.215 12 G HA3 0.298 4.258 3.960 -0.000 0.000 0.215 12 G C 0.387 175.327 174.900 0.067 0.000 1.310 12 G CA 1.296 46.432 45.100 0.060 0.000 0.866 12 G HN 1.714 nan 8.290 nan 0.000 0.558 13 V N -2.129 117.814 119.914 0.049 0.000 2.555 13 V HA 0.619 4.739 4.120 -0.000 0.000 0.283 13 V C -0.639 175.405 176.094 -0.084 0.000 1.020 13 V CA -0.521 61.758 62.300 -0.035 0.000 0.883 13 V CB 1.115 32.886 31.823 -0.087 0.000 1.030 13 V HN 0.837 nan 8.190 nan 0.000 0.448 14 H N 4.974 123.885 119.070 -0.265 0.000 3.407 14 H HA 0.142 4.698 4.556 -0.000 0.000 0.222 14 H C 0.467 175.669 175.328 -0.209 0.000 1.357 14 H CA -0.128 55.727 56.048 -0.320 0.000 1.145 14 H CB -0.563 29.116 29.762 -0.139 0.000 2.622 14 H HN 0.597 nan 8.280 nan 0.000 0.556 15 F N 1.597 121.407 119.950 -0.234 0.000 2.214 15 F HA 0.138 4.665 4.527 -0.000 0.000 0.302 15 F C 1.155 176.849 175.800 -0.177 0.000 1.063 15 F CA 1.067 58.945 58.000 -0.205 0.000 1.319 15 F CB -1.101 37.870 39.000 -0.049 0.000 1.046 15 F HN 0.550 nan 8.300 nan 0.000 0.505 16 G N 0.852 109.856 108.800 0.341 0.000 3.224 16 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.684 16 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.684 16 G C -0.299 174.785 174.900 0.307 0.000 1.180 16 G CA -0.502 44.710 45.100 0.186 0.000 1.099 16 G HN 0.619 nan 8.290 nan 0.000 0.476 17 H N 0.882 120.149 119.070 0.329 0.000 2.023 17 H HA 0.407 4.963 4.556 -0.000 0.000 0.345 17 H C 1.237 176.676 175.328 0.185 0.000 2.037 17 H CA 1.018 57.221 56.048 0.258 0.000 1.367 17 H CB -0.005 29.869 29.762 0.187 0.000 1.630 17 H HN 0.884 nan 8.280 nan 0.000 0.505 18 Q N -1.360 118.622 119.800 0.303 0.000 3.135 18 Q HA -0.178 4.162 4.340 -0.000 0.000 0.048 18 Q C 0.583 176.729 176.000 0.243 0.000 1.656 18 Q CA 1.013 56.957 55.803 0.235 0.000 0.292 18 Q CB -0.485 28.371 28.738 0.197 0.000 0.586 18 Q HN 0.846 nan 8.270 nan 0.000 0.322 19 T N 1.196 115.902 114.554 0.253 0.000 3.523 19 T HA 0.190 4.540 4.350 -0.000 0.000 0.216 19 T C 1.155 175.827 174.700 -0.047 0.000 0.922 19 T CA 0.741 62.849 62.100 0.013 0.000 1.558 19 T CB 0.302 69.159 68.868 -0.018 0.000 1.424 19 T HN 0.381 nan 8.240 nan 0.000 0.452 20 R N -0.004 120.480 120.500 -0.026 0.000 1.240 20 R HA 0.171 4.510 4.340 -0.000 0.000 0.091 20 R C 1.848 178.325 176.300 0.295 0.000 0.586 20 R CA 1.403 57.456 56.100 -0.079 0.000 1.956 20 R CB -1.582 28.501 30.300 -0.362 0.000 0.524 20 R HN 0.719 nan 8.270 nan 0.000 0.749 21 Y N -0.081 120.389 120.300 0.285 0.000 2.625 21 Y HA -0.423 4.127 4.550 -0.000 0.000 0.485 21 Y C 0.805 176.887 175.900 0.305 0.000 0.969 21 Y CA 2.046 60.289 58.100 0.238 0.000 3.225 21 Y CB -1.845 36.716 38.460 0.169 0.000 0.964 21 Y HN 0.767 nan 8.280 nan 0.000 0.585 22 W N 2.721 124.226 121.300 0.341 0.000 4.814 22 W HA -0.267 4.392 4.660 -0.000 0.000 0.433 22 W C -0.315 176.282 176.519 0.129 0.000 1.805 22 W CA 0.368 57.855 57.345 0.238 0.000 0.764 22 W CB -1.342 28.318 29.460 0.333 0.000 2.888 22 W HN 0.652 nan 8.180 nan 0.000 0.932 23 N N 5.182 123.775 118.700 -0.179 0.000 2.394 23 N HA -0.007 4.733 4.740 -0.000 0.000 0.277 23 N C -1.001 174.137 175.510 -0.619 0.000 1.346 23 N CA -0.168 52.661 53.050 -0.367 0.000 0.910 23 N CB 0.665 39.047 38.487 -0.175 0.000 1.201 23 N HN 0.195 nan 8.380 nan 0.000 0.488 24 P HA -0.149 nan 4.420 nan 0.000 0.220 24 P C 0.573 177.614 177.300 -0.432 0.000 1.144 24 P CA 1.426 63.681 63.100 -1.408 0.000 0.800 24 P CB 0.204 31.343 31.700 -0.935 0.000 0.772 25 K N -1.605 118.639 120.400 -0.261 0.000 2.519 25 K HA -0.032 4.288 4.320 -0.000 0.000 0.196 25 K C 1.199 177.819 176.600 0.034 0.000 1.041 25 K CA 0.655 56.896 56.287 -0.076 0.000 0.954 25 K CB -0.424 32.028 32.500 -0.079 0.000 0.774 25 K HN 0.144 nan 8.250 nan 0.000 0.480 26 M N 0.739 120.356 119.600 0.029 0.000 3.007 26 M HA 0.068 4.548 4.480 -0.000 0.000 0.288 26 M C 0.911 177.419 176.300 0.347 0.000 1.246 26 M CA 0.206 55.604 55.300 0.164 0.000 1.040 26 M CB 0.201 32.847 32.600 0.077 0.000 1.254 26 M HN -0.153 nan 8.290 nan 0.000 0.517 27 K N 0.094 120.708 120.400 0.357 0.000 2.168 27 K HA 0.210 4.530 4.320 -0.000 0.000 0.201 27 K C -1.220 175.504 176.600 0.206 0.000 1.049 27 K CA 0.498 56.983 56.287 0.330 0.000 0.974 27 K CB -0.329 32.365 32.500 0.323 0.000 0.792 27 K HN 0.192 nan 8.250 nan 0.000 0.463 28 P HA -0.081 nan 4.420 nan 0.000 0.242 28 P C -0.344 176.639 177.300 -0.528 0.000 1.198 28 P CA 0.982 63.956 63.100 -0.211 0.000 0.756 28 P CB -0.169 31.321 31.700 -0.350 0.000 0.911 29 F N -2.397 117.593 119.950 0.066 0.000 2.817 29 F HA 0.362 4.889 4.527 -0.000 0.000 0.319 29 F C 0.674 176.520 175.800 0.076 0.000 1.136 29 F CA -0.375 57.665 58.000 0.066 0.000 1.177 29 F CB 0.615 39.652 39.000 0.061 0.000 1.088 29 F HN -0.192 nan 8.300 nan 0.000 0.520 30 I N -0.388 120.299 120.570 0.194 0.000 2.740 30 I HA 0.339 4.509 4.170 -0.000 0.000 0.303 30 I C -0.318 175.904 176.117 0.176 0.000 1.044 30 I CA -0.709 60.673 61.300 0.137 0.000 1.064 30 I CB 2.471 40.473 38.000 0.003 0.000 1.249 30 I HN 0.144 nan 8.210 nan 0.000 0.433 31 F N 3.859 123.807 119.950 -0.002 0.000 2.706 31 F HA 0.461 4.988 4.527 -0.000 0.000 0.370 31 F C 0.603 176.399 175.800 -0.007 0.000 0.828 31 F CA 0.141 58.137 58.000 -0.006 0.000 1.028 31 F CB 0.015 39.018 39.000 0.004 0.000 0.981 31 F HN 0.348 nan 8.300 nan 0.000 0.617 32 G N 1.108 109.761 108.800 -0.246 0.000 2.562 32 G HA2 0.487 4.447 3.960 -0.000 0.000 0.275 32 G HA3 0.487 4.447 3.960 -0.000 0.000 0.275 32 G C -0.431 174.339 174.900 -0.215 0.000 1.196 32 G CA -0.094 44.794 45.100 -0.353 0.000 0.908 32 G HN 1.095 nan 8.290 nan 0.000 0.524 33 A N 0.445 123.136 122.820 -0.215 0.000 2.942 33 A HA 0.523 4.843 4.320 -0.000 0.000 0.229 33 A C -0.139 177.344 177.584 -0.169 0.000 1.326 33 A CA -0.433 51.504 52.037 -0.166 0.000 1.355 33 A CB -0.099 18.793 19.000 -0.179 0.000 1.231 33 A HN 0.717 nan 8.150 nan 0.000 0.851 34 R N 0.571 120.973 120.500 -0.164 0.000 2.698 34 R HA 0.555 4.895 4.340 -0.000 0.000 0.275 34 R C -0.135 176.074 176.300 -0.153 0.000 1.001 34 R CA -0.291 55.721 56.100 -0.147 0.000 0.896 34 R CB 0.894 31.114 30.300 -0.133 0.000 1.218 34 R HN 0.378 nan 8.270 nan 0.000 0.462 35 N N 2.364 120.988 118.700 -0.127 0.000 2.815 35 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 35 N C -1.334 174.101 175.510 -0.125 0.000 1.114 35 N CA 1.144 54.123 53.050 -0.118 0.000 0.717 35 N CB -0.434 37.972 38.487 -0.136 0.000 1.074 35 N HN 0.742 nan 8.380 nan 0.000 0.555 36 K N -2.087 118.233 120.400 -0.133 0.000 3.419 36 K HA -0.142 4.178 4.320 -0.000 0.000 0.272 36 K C -0.657 175.833 176.600 -0.184 0.000 0.973 36 K CA 1.142 57.342 56.287 -0.145 0.000 0.749 36 K CB -1.837 30.601 32.500 -0.104 0.000 1.403 36 K HN 0.770 nan 8.250 nan 0.000 0.456 37 V N 0.895 120.659 119.914 -0.250 0.000 2.782 37 V HA 0.146 4.266 4.120 -0.000 0.000 0.249 37 V C -1.002 174.922 176.094 -0.282 0.000 1.793 37 V CA -0.859 61.249 62.300 -0.319 0.000 0.874 37 V CB 1.339 33.054 31.823 -0.181 0.000 1.347 37 V HN 0.554 nan 8.190 nan 0.000 0.465 38 H N 6.064 125.073 119.070 -0.102 0.000 2.483 38 H HA 0.700 5.256 4.556 -0.000 0.000 0.338 38 H C -0.596 174.702 175.328 -0.049 0.000 1.152 38 H CA -1.051 54.929 56.048 -0.113 0.000 1.264 38 H CB 1.700 31.375 29.762 -0.146 0.000 1.510 38 H HN 0.536 nan 8.280 nan 0.000 0.530 39 I N 3.363 124.000 120.570 0.113 0.000 2.440 39 I HA 0.039 4.209 4.170 -0.000 0.000 0.294 39 I C 1.862 178.094 176.117 0.192 0.000 0.995 39 I CA -0.658 60.726 61.300 0.140 0.000 1.306 39 I CB 0.891 38.986 38.000 0.159 0.000 1.407 39 I HN 0.742 nan 8.210 nan 0.000 0.501 40 I N 2.594 123.270 120.570 0.176 0.000 2.323 40 I HA 0.010 4.180 4.170 -0.000 0.000 0.159 40 I C 0.587 176.828 176.117 0.207 0.000 1.021 40 I CA 0.538 61.939 61.300 0.169 0.000 1.338 40 I CB -0.171 37.899 38.000 0.117 0.000 1.134 40 I HN 0.775 nan 8.210 nan 0.000 0.423 41 N N -0.885 117.903 118.700 0.145 0.000 3.270 41 N HA 0.095 4.835 4.740 -0.000 0.000 0.227 41 N C -0.081 175.444 175.510 0.026 0.000 1.071 41 N CA -0.394 52.700 53.050 0.073 0.000 1.073 41 N CB 1.396 39.929 38.487 0.078 0.000 1.633 41 N HN 0.535 nan 8.380 nan 0.000 0.664 42 L N 4.009 125.198 121.223 -0.056 0.000 1.933 42 L HA -0.003 4.337 4.340 -0.000 0.000 0.220 42 L C 0.696 177.563 176.870 -0.005 0.000 1.078 42 L CA 2.012 56.841 54.840 -0.017 0.000 0.773 42 L CB -0.499 41.516 42.059 -0.073 0.000 0.890 42 L HN 0.651 nan 8.230 nan 0.000 0.434 43 E N -0.537 119.623 120.200 -0.067 0.000 2.452 43 E HA 0.035 4.385 4.350 -0.000 0.000 0.293 43 E C 0.365 176.935 176.600 -0.050 0.000 1.535 43 E CA 0.003 56.370 56.400 -0.056 0.000 1.816 43 E CB 0.113 29.765 29.700 -0.080 0.000 1.494 43 E HN 0.305 nan 8.360 nan 0.000 0.464 44 K N -1.188 119.208 120.400 -0.007 0.000 2.563 44 K HA 0.077 4.397 4.320 -0.000 0.000 0.189 44 K C 1.285 177.943 176.600 0.097 0.000 1.803 44 K CA 0.495 56.788 56.287 0.010 0.000 1.139 44 K CB 0.228 32.722 32.500 -0.009 0.000 1.648 44 K HN 0.026 nan 8.250 nan 0.000 0.583 45 T N 0.028 114.661 114.554 0.132 0.000 3.009 45 T HA 0.065 4.415 4.350 -0.000 0.000 0.258 45 T C 1.513 176.328 174.700 0.192 0.000 1.063 45 T CA 1.136 63.359 62.100 0.205 0.000 1.139 45 T CB 0.182 69.208 68.868 0.264 0.000 0.890 45 T HN -0.096 nan 8.240 nan 0.000 0.471 46 V N 2.224 122.191 119.914 0.088 0.000 2.251 46 V HA -0.031 4.089 4.120 -0.000 0.000 0.237 46 V C -0.759 174.951 176.094 -0.639 0.000 1.040 46 V CA 1.296 63.560 62.300 -0.059 0.000 1.005 46 V CB -1.416 30.417 31.823 0.016 0.000 0.645 46 V HN 0.248 nan 8.190 nan 0.000 0.458 47 P HA -0.185 nan 4.420 nan 0.000 0.220 47 P C 1.731 178.828 177.300 -0.339 0.000 1.144 47 P CA 1.381 64.257 63.100 -0.374 0.000 0.800 47 P CB -0.133 31.463 31.700 -0.173 0.000 0.772 48 M N -0.308 119.170 119.600 -0.203 0.000 2.108 48 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 48 M C 1.446 177.769 176.300 0.039 0.000 1.066 48 M CA 1.878 57.174 55.300 -0.007 0.000 1.107 48 M CB -1.163 31.521 32.600 0.140 0.000 1.356 48 M HN -0.015 nan 8.290 nan 0.000 0.406 49 F N -1.194 118.848 119.950 0.153 0.000 2.802 49 F HA 0.197 4.724 4.527 -0.000 0.000 0.300 49 F C 1.592 177.447 175.800 0.092 0.000 1.168 49 F CA 0.094 58.193 58.000 0.165 0.000 1.433 49 F CB -1.998 37.187 39.000 0.308 0.000 1.115 49 F HN 0.216 nan 8.300 nan 0.000 0.582 50 N N 2.281 120.935 118.700 -0.077 0.000 2.000 50 N HA -0.310 4.430 4.740 -0.000 0.000 0.198 50 N C 1.936 177.477 175.510 0.052 0.000 1.057 50 N CA 2.183 55.234 53.050 0.003 0.000 0.858 50 N CB -0.570 37.859 38.487 -0.098 0.000 1.057 50 N HN 0.659 nan 8.380 nan 0.000 0.423 51 E N -0.067 120.136 120.200 0.005 0.000 2.333 51 E HA -0.152 4.198 4.350 -0.000 0.000 0.200 51 E C 1.521 177.945 176.600 -0.292 0.000 1.010 51 E CA 0.904 57.267 56.400 -0.061 0.000 0.841 51 E CB -0.038 29.682 29.700 0.033 0.000 0.757 51 E HN 0.461 nan 8.360 nan 0.000 0.508 52 A N 1.080 123.823 122.820 -0.128 0.000 1.858 52 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 52 A C 1.912 179.518 177.584 0.036 0.000 1.320 52 A CA 0.652 52.617 52.037 -0.120 0.000 0.601 52 A CB -0.708 18.465 19.000 0.288 0.000 0.976 52 A HN 0.289 nan 8.150 nan 0.000 0.470 53 L N -0.092 121.217 121.223 0.144 0.000 2.447 53 L HA -0.186 4.154 4.340 -0.000 0.000 0.225 53 L C 2.658 179.520 176.870 -0.013 0.000 1.148 53 L CA 1.581 56.435 54.840 0.023 0.000 0.808 53 L CB -1.969 40.082 42.059 -0.014 0.000 0.928 53 L HN 0.560 nan 8.230 nan 0.000 0.448 54 A N -0.150 122.671 122.820 0.002 0.000 1.831 54 A HA -0.087 4.233 4.320 -0.000 0.000 0.213 54 A C 2.112 179.688 177.584 -0.012 0.000 1.223 54 A CA 0.640 52.672 52.037 -0.007 0.000 0.604 54 A CB -0.260 18.741 19.000 0.001 0.000 0.878 54 A HN 0.272 nan 8.150 nan 0.000 0.450 55 E N 0.296 120.483 120.200 -0.022 0.000 2.268 55 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 55 E C 1.906 178.567 176.600 0.100 0.000 0.995 55 E CA 0.450 56.884 56.400 0.056 0.000 0.836 55 E CB -0.331 29.430 29.700 0.101 0.000 0.763 55 E HN 0.532 nan 8.360 nan 0.000 0.491 56 L N 1.147 122.385 121.223 0.025 0.000 1.994 56 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 56 L C 0.911 177.680 176.870 -0.168 0.000 1.071 56 L CA 1.670 56.379 54.840 -0.219 0.000 0.745 56 L CB -0.727 41.110 42.059 -0.369 0.000 0.892 56 L HN 0.004 nan 8.230 nan 0.000 0.431 57 N N 0.127 118.765 118.700 -0.103 0.000 3.259 57 N HA -0.046 4.694 4.740 -0.000 0.000 0.308 57 N C 0.980 176.468 175.510 -0.037 0.000 1.334 57 N CA -0.082 52.922 53.050 -0.077 0.000 1.202 57 N CB 0.056 38.501 38.487 -0.071 0.000 1.485 57 N HN 0.211 nan 8.380 nan 0.000 0.549 58 K N 1.123 121.510 120.400 -0.022 0.000 2.611 58 K HA 0.019 4.339 4.320 -0.000 0.000 0.209 58 K C 1.253 177.861 176.600 0.012 0.000 1.658 58 K CA 0.237 56.527 56.287 0.005 0.000 1.080 58 K CB 0.055 32.573 32.500 0.029 0.000 1.430 58 K HN 0.328 nan 8.250 nan 0.000 0.596 59 I N -0.037 120.537 120.570 0.006 0.000 2.315 59 I HA 0.087 4.256 4.170 -0.000 0.000 0.248 59 I C 2.115 178.229 176.117 -0.005 0.000 1.117 59 I CA 1.728 63.035 61.300 0.012 0.000 1.404 59 I CB -0.860 37.142 38.000 0.004 0.000 1.071 59 I HN -0.007 nan 8.210 nan 0.000 0.419 60 A N 0.702 123.507 122.820 -0.025 0.000 1.933 60 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 60 A C 2.394 179.972 177.584 -0.010 0.000 1.175 60 A CA 2.103 54.127 52.037 -0.022 0.000 0.628 60 A CB -1.181 17.796 19.000 -0.038 0.000 0.814 60 A HN 0.543 nan 8.150 nan 0.000 0.444 61 S N -0.101 115.594 115.700 -0.009 0.000 2.365 61 S HA -0.169 4.301 4.470 -0.000 0.000 0.221 61 S C 1.659 176.260 174.600 0.003 0.000 1.037 61 S CA 1.392 59.590 58.200 -0.004 0.000 1.060 61 S CB -0.353 62.846 63.200 -0.001 0.000 0.974 61 S HN 0.604 nan 8.310 nan 0.000 0.427 62 R N 1.597 122.102 120.500 0.008 0.000 2.526 62 R HA 0.093 4.432 4.340 -0.000 0.000 0.223 62 R C -0.280 176.027 176.300 0.011 0.000 1.250 62 R CA -0.003 56.104 56.100 0.011 0.000 1.227 62 R CB -0.255 30.054 30.300 0.015 0.000 1.109 62 R HN 0.110 nan 8.270 nan 0.000 0.499 63 K N 0.796 121.202 120.400 0.009 0.000 6.012 63 K HA -0.159 4.161 4.320 -0.000 0.000 0.567 63 K C -1.150 175.461 176.600 0.019 0.000 1.451 63 K CA 1.089 57.384 56.287 0.013 0.000 1.465 63 K CB -1.136 31.372 32.500 0.014 0.000 1.828 63 K HN 0.556 nan 8.250 nan 0.000 0.335 64 G N 2.958 111.772 108.800 0.023 0.000 2.718 64 G HA2 0.560 4.520 3.960 -0.000 0.000 0.295 64 G HA3 0.560 4.520 3.960 -0.000 0.000 0.295 64 G C -1.139 173.791 174.900 0.049 0.000 1.421 64 G CA -0.935 44.182 45.100 0.029 0.000 0.902 64 G HN 0.284 nan 8.290 nan 0.000 0.501 65 K N 0.377 120.822 120.400 0.074 0.000 2.107 65 K HA 0.538 4.858 4.320 -0.000 0.000 0.251 65 K C 0.685 177.333 176.600 0.080 0.000 1.012 65 K CA -0.638 55.737 56.287 0.147 0.000 0.920 65 K CB 1.295 33.922 32.500 0.211 0.000 1.033 65 K HN 0.228 nan 8.250 nan 0.000 0.478 66 I N 0.178 120.801 120.570 0.089 0.000 3.578 66 I HA 0.231 4.401 4.170 -0.000 0.000 0.238 66 I C 0.267 176.355 176.117 -0.048 0.000 1.080 66 I CA 0.134 61.385 61.300 -0.081 0.000 1.538 66 I CB -0.331 37.486 38.000 -0.305 0.000 1.477 66 I HN 0.564 nan 8.210 nan 0.000 0.464 67 L N 1.736 122.974 121.223 0.025 0.000 2.219 67 L HA -0.218 4.122 4.340 -0.000 0.000 0.644 67 L C -1.655 175.268 176.870 0.090 0.000 1.007 67 L CA -0.237 54.717 54.840 0.191 0.000 1.349 67 L CB -0.794 41.387 42.059 0.203 0.000 2.072 67 L HN 0.089 nan 8.230 nan 0.000 0.986 68 F N 4.920 125.085 119.950 0.358 0.000 2.377 68 F HA 0.347 4.873 4.527 -0.000 0.000 0.360 68 F C 0.778 176.759 175.800 0.301 0.000 1.147 68 F CA -0.590 57.647 58.000 0.394 0.000 1.170 68 F CB 0.918 40.154 39.000 0.392 0.000 1.339 68 F HN 0.055 nan 8.300 nan 0.000 0.552 69 V N 3.179 123.297 119.914 0.340 0.000 2.415 69 V HA 0.473 4.592 4.120 -0.000 0.000 0.267 69 V C 0.609 176.823 176.094 0.200 0.000 1.042 69 V CA -0.229 62.241 62.300 0.284 0.000 1.000 69 V CB 0.512 32.497 31.823 0.270 0.000 1.015 69 V HN 0.849 nan 8.190 nan 0.000 0.478 70 G N 3.262 112.180 108.800 0.196 0.000 2.824 70 G HA2 0.482 4.442 3.960 -0.000 0.000 0.288 70 G HA3 0.482 4.442 3.960 -0.000 0.000 0.288 70 G C -0.187 174.768 174.900 0.091 0.000 1.554 70 G CA -0.291 44.886 45.100 0.128 0.000 1.107 70 G HN 0.572 nan 8.290 nan 0.000 0.566 71 T N 1.188 115.817 114.554 0.125 0.000 4.022 71 T HA 0.456 4.806 4.350 -0.000 0.000 0.347 71 T C 0.298 175.022 174.700 0.040 0.000 1.227 71 T CA 0.084 62.259 62.100 0.125 0.000 0.898 71 T CB 0.026 69.065 68.868 0.286 0.000 2.033 71 T HN 1.162 nan 8.240 nan 0.000 0.525 72 K N 0.195 120.658 120.400 0.105 0.000 6.958 72 K HA -0.209 4.111 4.320 -0.000 0.000 0.740 72 K C -0.589 176.009 176.600 -0.004 0.000 2.386 72 K CA 0.231 56.531 56.287 0.022 0.000 1.731 72 K CB -0.529 31.872 32.500 -0.164 0.000 1.907 72 K HN 0.454 nan 8.250 nan 0.000 0.304 73 R N 2.821 123.347 120.500 0.042 0.000 4.806 73 R HA 0.135 4.475 4.340 -0.000 0.000 0.194 73 R C 0.251 176.561 176.300 0.018 0.000 2.211 73 R CA 1.007 57.129 56.100 0.037 0.000 1.801 73 R CB -0.390 29.977 30.300 0.111 0.000 1.251 73 R HN 0.634 nan 8.270 nan 0.000 0.747 74 A N -0.142 122.673 122.820 -0.008 0.000 3.106 74 A HA 0.607 4.927 4.320 -0.000 0.000 0.227 74 A C 0.201 177.778 177.584 -0.011 0.000 0.920 74 A CA 0.054 52.088 52.037 -0.005 0.000 1.088 74 A CB 0.367 19.362 19.000 -0.008 0.000 1.233 74 A HN 0.392 nan 8.150 nan 0.000 0.503 75 A N -0.662 122.150 122.820 -0.013 0.000 2.386 75 A HA 0.174 4.494 4.320 -0.000 0.000 0.221 75 A C 1.463 179.043 177.584 -0.007 0.000 2.888 75 A CA 0.918 52.953 52.037 -0.004 0.000 1.612 75 A CB -1.625 17.375 19.000 0.000 0.000 0.163 75 A HN 1.578 nan 8.150 nan 0.000 0.584 76 S N 1.347 117.024 115.700 -0.038 0.000 2.329 76 S HA -0.177 4.293 4.470 -0.000 0.000 0.215 76 S C 1.590 176.190 174.600 0.001 0.000 1.031 76 S CA 1.384 59.538 58.200 -0.075 0.000 0.985 76 S CB -0.746 62.299 63.200 -0.259 0.000 0.917 76 S HN 0.980 nan 8.310 nan 0.000 0.441 77 E N 1.608 121.817 120.200 0.014 0.000 2.511 77 E HA 0.249 4.599 4.350 -0.000 0.000 0.196 77 E C 1.496 178.123 176.600 0.044 0.000 1.066 77 E CA 0.519 56.959 56.400 0.067 0.000 0.871 77 E CB -0.285 29.456 29.700 0.068 0.000 0.863 77 E HN 0.648 nan 8.360 nan 0.000 0.520 78 A N 0.748 123.584 122.820 0.026 0.000 2.238 78 A HA 0.162 4.482 4.320 -0.000 0.000 0.208 78 A C 1.731 179.324 177.584 0.014 0.000 1.177 78 A CA 0.191 52.234 52.037 0.011 0.000 0.804 78 A CB 0.208 19.214 19.000 0.009 0.000 0.823 78 A HN 0.217 nan 8.150 nan 0.000 0.482 79 V N -0.962 118.984 119.914 0.053 0.000 3.572 79 V HA 0.120 4.240 4.120 -0.000 0.000 0.260 79 V C 1.101 177.273 176.094 0.130 0.000 1.324 79 V CA 0.457 62.808 62.300 0.084 0.000 1.068 79 V CB -0.077 31.841 31.823 0.157 0.000 0.837 79 V HN 0.487 nan 8.190 nan 0.000 0.450 80 K N 2.274 122.788 120.400 0.189 0.000 2.111 80 K HA 0.153 4.473 4.320 -0.000 0.000 0.249 80 K C -0.346 176.214 176.600 -0.066 0.000 1.157 80 K CA 0.290 56.654 56.287 0.129 0.000 1.048 80 K CB -0.123 32.582 32.500 0.342 0.000 1.498 80 K HN 0.652 nan 8.250 nan 0.000 0.344 81 D N 1.784 122.084 120.400 -0.167 0.000 3.171 81 D HA 0.045 4.685 4.640 -0.000 0.000 0.125 81 D C 0.667 176.838 176.300 -0.215 0.000 1.374 81 D CA -0.237 53.666 54.000 -0.162 0.000 1.496 81 D CB -0.379 40.340 40.800 -0.135 0.000 1.853 81 D HN 0.071 nan 8.370 nan 0.000 0.273 82 A N -0.180 122.502 122.820 -0.230 0.000 2.238 82 A HA 0.574 4.894 4.320 -0.000 0.000 0.208 82 A C 1.706 179.089 177.584 -0.336 0.000 1.177 82 A CA 1.154 53.046 52.037 -0.241 0.000 0.804 82 A CB -0.848 18.028 19.000 -0.207 0.000 0.823 82 A HN 0.504 nan 8.150 nan 0.000 0.482 83 A N -0.827 121.724 122.820 -0.448 0.000 2.081 83 A HA 0.297 4.617 4.320 -0.000 0.000 0.214 83 A C 1.139 178.520 177.584 -0.339 0.000 1.158 83 A CA 0.490 52.182 52.037 -0.575 0.000 0.724 83 A CB -0.221 18.302 19.000 -0.795 0.000 0.826 83 A HN 0.708 nan 8.150 nan 0.000 0.463 84 L N 1.215 122.182 121.223 -0.427 0.000 2.648 84 L HA 0.349 4.689 4.340 -0.000 0.000 0.238 84 L C 0.722 177.393 176.870 -0.332 0.000 1.316 84 L CA 0.848 55.375 54.840 -0.522 0.000 1.241 84 L CB -0.221 41.464 42.059 -0.624 0.000 1.499 84 L HN 0.325 nan 8.230 nan 0.000 0.411 85 S N -1.292 114.243 115.700 -0.275 0.000 3.984 85 S HA 0.200 4.669 4.470 -0.000 0.000 0.221 85 S C 0.917 175.405 174.600 -0.186 0.000 1.149 85 S CA 0.298 58.376 58.200 -0.203 0.000 0.950 85 S CB -0.377 62.721 63.200 -0.170 0.000 1.216 85 S HN 0.467 nan 8.310 nan 0.000 0.547 86 C N 3.810 123.014 119.300 -0.160 0.000 2.511 86 C HA 0.484 4.944 4.460 -0.000 0.000 0.308 86 C C 1.868 176.743 174.990 -0.191 0.000 2.522 86 C CA 0.432 59.373 59.018 -0.128 0.000 1.834 86 C CB -0.323 27.378 27.740 -0.065 0.000 1.945 86 C HN 0.789 nan 8.230 nan 0.000 0.472 87 D N 0.141 120.468 120.400 -0.122 0.000 2.363 87 D HA -0.036 4.604 4.640 -0.000 0.000 0.226 87 D C 0.144 176.386 176.300 -0.097 0.000 1.020 87 D CA 0.355 54.286 54.000 -0.115 0.000 0.892 87 D CB -0.486 40.324 40.800 0.017 0.000 0.900 87 D HN 0.739 nan 8.370 nan 0.000 0.531 88 Q N -0.111 119.643 119.800 -0.077 0.000 2.259 88 Q HA 0.504 4.844 4.340 -0.000 0.000 0.249 88 Q C -0.772 175.235 176.000 0.013 0.000 0.914 88 Q CA -0.426 55.438 55.803 0.101 0.000 0.904 88 Q CB 0.577 29.448 28.738 0.221 0.000 1.213 88 Q HN 0.004 nan 8.270 nan 0.000 0.428 89 F N 1.229 121.322 119.950 0.238 0.000 2.561 89 F HA 0.736 5.263 4.527 -0.000 0.000 0.384 89 F C -0.077 176.061 175.800 0.563 0.000 1.131 89 F CA -1.117 57.083 58.000 0.333 0.000 1.133 89 F CB 0.961 40.130 39.000 0.282 0.000 1.506 89 F HN 0.648 nan 8.300 nan 0.000 0.499 90 F N -1.966 118.244 119.950 0.433 0.000 2.693 90 F HA 0.768 5.295 4.527 -0.000 0.000 0.309 90 F C -2.104 173.844 175.800 0.247 0.000 1.129 90 F CA -1.364 56.841 58.000 0.342 0.000 0.948 90 F CB 1.689 40.842 39.000 0.253 0.000 1.315 90 F HN 0.108 nan 8.300 nan 0.000 0.447 91 V N 2.872 122.803 119.914 0.030 0.000 2.501 91 V HA 0.188 4.308 4.120 -0.000 0.000 0.277 91 V C -0.372 175.671 176.094 -0.085 0.000 1.004 91 V CA -0.715 61.498 62.300 -0.146 0.000 0.862 91 V CB 1.062 32.898 31.823 0.021 0.000 1.035 91 V HN 0.874 nan 8.190 nan 0.000 0.448 92 N N 2.103 120.657 118.700 -0.244 0.000 2.280 92 N HA 0.084 4.824 4.740 -0.000 0.000 0.192 92 N C 0.176 175.488 175.510 -0.329 0.000 1.109 92 N CA 0.196 53.129 53.050 -0.196 0.000 0.855 92 N CB 0.264 38.631 38.487 -0.199 0.000 0.974 92 N HN 0.753 nan 8.380 nan 0.000 0.482 93 H N -0.745 118.312 119.070 -0.021 0.000 2.906 93 H HA 0.488 5.044 4.556 -0.000 0.000 0.337 93 H C -0.528 174.835 175.328 0.058 0.000 1.257 93 H CA -1.092 54.968 56.048 0.021 0.000 1.192 93 H CB 0.903 30.658 29.762 -0.011 0.000 1.912 93 H HN -0.240 nan 8.280 nan 0.000 0.573 94 R N 0.747 121.392 120.500 0.242 0.000 2.584 94 R HA -0.147 4.193 4.340 -0.000 0.000 0.315 94 R C -0.941 175.466 176.300 0.178 0.000 0.863 94 R CA 0.072 56.284 56.100 0.188 0.000 1.139 94 R CB -0.528 29.851 30.300 0.132 0.000 0.880 94 R HN 0.521 nan 8.270 nan 0.000 0.413 95 W N 7.024 128.352 121.300 0.046 0.000 1.872 95 W HA 0.086 4.746 4.660 -0.000 0.000 0.503 95 W C -0.140 176.394 176.519 0.024 0.000 0.794 95 W CA -0.482 56.884 57.345 0.035 0.000 1.972 95 W CB -0.062 29.417 29.460 0.033 0.000 1.730 95 W HN 0.478 nan 8.180 nan 0.000 0.253 96 L N 5.834 127.049 121.223 -0.013 0.000 2.841 96 L HA -0.082 4.258 4.340 -0.000 0.000 0.282 96 L C 1.542 178.468 176.870 0.094 0.000 1.130 96 L CA 0.280 55.115 54.840 -0.008 0.000 0.996 96 L CB -0.927 41.056 42.059 -0.126 0.000 1.364 96 L HN 0.458 nan 8.230 nan 0.000 0.466 97 G N 2.471 111.440 108.800 0.281 0.000 2.224 97 G HA2 0.298 4.258 3.960 -0.000 0.000 0.239 97 G HA3 0.298 4.258 3.960 -0.000 0.000 0.239 97 G C 1.076 176.150 174.900 0.290 0.000 1.240 97 G CA 0.216 45.556 45.100 0.401 0.000 0.896 97 G HN 1.180 nan 8.290 nan 0.000 0.496 98 G N 2.083 111.156 108.800 0.455 0.000 2.175 98 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 98 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 98 G C 1.180 176.177 174.900 0.162 0.000 0.982 98 G CA 0.927 46.183 45.100 0.260 0.000 0.641 98 G HN 1.643 nan 8.290 nan 0.000 0.527 99 M N -0.727 118.849 119.600 -0.040 0.000 2.740 99 M HA 0.552 5.032 4.480 -0.000 0.000 0.230 99 M C 1.213 177.537 176.300 0.041 0.000 1.100 99 M CA 0.951 56.132 55.300 -0.199 0.000 1.047 99 M CB -0.061 32.185 32.600 -0.590 0.000 1.652 99 M HN 0.188 nan 8.290 nan 0.000 0.528 100 L N -0.807 120.603 121.223 0.312 0.000 3.112 100 L HA 0.177 4.517 4.340 -0.000 0.000 0.166 100 L C 2.140 179.172 176.870 0.270 0.000 1.170 100 L CA 1.403 56.455 54.840 0.353 0.000 0.854 100 L CB -0.436 41.929 42.059 0.510 0.000 1.424 100 L HN 0.341 nan 8.230 nan 0.000 0.542 101 T N 0.076 114.779 114.554 0.248 0.000 2.897 101 T HA -0.177 4.173 4.350 -0.000 0.000 0.271 101 T C 1.074 175.868 174.700 0.158 0.000 1.084 101 T CA 1.466 63.664 62.100 0.163 0.000 1.123 101 T CB -0.376 68.566 68.868 0.123 0.000 0.865 101 T HN 0.299 nan 8.240 nan 0.000 0.496 102 N N -0.613 118.192 118.700 0.174 0.000 2.535 102 N HA 0.112 4.852 4.740 -0.000 0.000 0.294 102 N C 0.434 176.027 175.510 0.138 0.000 1.408 102 N CA -0.421 52.706 53.050 0.127 0.000 0.927 102 N CB -0.011 38.525 38.487 0.082 0.000 1.276 102 N HN 0.429 nan 8.380 nan 0.000 0.505 103 W N 1.313 122.617 121.300 0.006 0.000 2.374 103 W HA -0.104 4.556 4.660 -0.000 0.000 0.288 103 W C 2.100 178.607 176.519 -0.020 0.000 1.218 103 W CA 1.186 58.520 57.345 -0.018 0.000 1.245 103 W CB 0.181 29.632 29.460 -0.015 0.000 1.126 103 W HN 0.127 nan 8.180 nan 0.000 0.545 104 K N -0.890 119.578 120.400 0.114 0.000 2.360 104 K HA -0.101 4.219 4.320 -0.000 0.000 0.201 104 K C 0.764 177.294 176.600 -0.118 0.000 1.046 104 K CA 1.683 57.963 56.287 -0.013 0.000 0.945 104 K CB -0.133 32.402 32.500 0.059 0.000 0.750 104 K HN -0.011 nan 8.250 nan 0.000 0.464 105 T N -0.540 113.950 114.554 -0.106 0.000 3.228 105 T HA 0.176 4.526 4.350 -0.000 0.000 0.278 105 T C 0.321 174.924 174.700 -0.162 0.000 1.014 105 T CA -0.338 61.692 62.100 -0.116 0.000 0.904 105 T CB 0.973 69.807 68.868 -0.056 0.000 1.110 105 T HN -0.056 nan 8.240 nan 0.000 0.541 106 V N 0.073 119.821 119.914 -0.276 0.000 3.426 106 V HA 0.226 4.346 4.120 -0.000 0.000 0.271 106 V C 2.172 177.968 176.094 -0.496 0.000 1.530 106 V CA -0.183 61.932 62.300 -0.309 0.000 1.021 106 V CB 0.255 31.936 31.823 -0.236 0.000 0.824 106 V HN 0.275 nan 8.190 nan 0.000 0.432 107 R N 1.621 121.633 120.500 -0.813 0.000 2.127 107 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 107 R C 2.212 178.221 176.300 -0.485 0.000 1.134 107 R CA 2.294 57.790 56.100 -1.006 0.000 0.975 107 R CB 0.046 29.545 30.300 -1.336 0.000 0.865 107 R HN 0.768 nan 8.270 nan 0.000 0.447 108 Q N -0.500 119.095 119.800 -0.341 0.000 1.990 108 Q HA 0.000 4.340 4.340 -0.000 0.000 0.195 108 Q C 1.755 177.658 176.000 -0.162 0.000 0.977 108 Q CA 1.319 56.999 55.803 -0.206 0.000 0.828 108 Q CB -0.590 28.053 28.738 -0.157 0.000 0.896 108 Q HN 0.151 nan 8.270 nan 0.000 0.447 109 S N 1.094 116.702 115.700 -0.154 0.000 2.490 109 S HA -0.198 4.272 4.470 -0.000 0.000 0.276 109 S C 1.631 176.168 174.600 -0.105 0.000 1.078 109 S CA 1.711 59.840 58.200 -0.118 0.000 1.025 109 S CB -0.306 62.819 63.200 -0.125 0.000 0.778 109 S HN 0.340 nan 8.310 nan 0.000 0.494 110 I N 0.411 120.906 120.570 -0.125 0.000 2.927 110 I HA 0.100 4.270 4.170 -0.000 0.000 0.268 110 I C 2.029 178.106 176.117 -0.067 0.000 1.153 110 I CA 0.686 61.932 61.300 -0.089 0.000 1.459 110 I CB -0.291 37.650 38.000 -0.099 0.000 1.149 110 I HN 0.075 nan 8.210 nan 0.000 0.443 111 K N 0.600 120.950 120.400 -0.084 0.000 2.360 111 K HA -0.215 4.105 4.320 -0.000 0.000 0.201 111 K C 2.223 178.797 176.600 -0.043 0.000 1.046 111 K CA 1.251 57.502 56.287 -0.060 0.000 0.940 111 K CB 0.097 32.555 32.500 -0.070 0.000 0.748 111 K HN 0.106 nan 8.250 nan 0.000 0.465 112 R N -0.004 120.468 120.500 -0.046 0.000 2.140 112 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 112 R C 2.041 178.327 176.300 -0.023 0.000 1.059 112 R CA 0.385 56.465 56.100 -0.033 0.000 1.000 112 R CB -0.065 30.212 30.300 -0.037 0.000 0.910 112 R HN 0.122 nan 8.270 nan 0.000 0.455 113 L N 0.987 122.195 121.223 -0.024 0.000 2.376 113 L HA -0.006 4.334 4.340 -0.000 0.000 0.219 113 L C 1.290 178.158 176.870 -0.003 0.000 1.133 113 L CA 1.697 56.530 54.840 -0.010 0.000 0.816 113 L CB -0.060 41.995 42.059 -0.007 0.000 0.933 113 L HN 0.056 nan 8.230 nan 0.000 0.449 114 K N -0.707 119.687 120.400 -0.009 0.000 2.098 114 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 114 K C 1.440 178.034 176.600 -0.010 0.000 1.051 114 K CA 1.451 57.735 56.287 -0.005 0.000 0.957 114 K CB -0.064 32.432 32.500 -0.006 0.000 0.738 114 K HN 0.274 nan 8.250 nan 0.000 0.447 115 D N 0.453 120.845 120.400 -0.014 0.000 2.348 115 D HA -0.069 4.571 4.640 -0.000 0.000 0.216 115 D C 1.293 177.586 176.300 -0.012 0.000 0.970 115 D CA 0.489 54.480 54.000 -0.014 0.000 0.889 115 D CB 0.289 41.082 40.800 -0.013 0.000 0.912 115 D HN -0.024 nan 8.370 nan 0.000 0.524 116 L N 0.204 121.423 121.223 -0.008 0.000 2.354 116 L HA 0.078 4.418 4.340 -0.000 0.000 0.212 116 L C 1.823 178.689 176.870 -0.006 0.000 1.091 116 L CA 1.199 56.038 54.840 -0.001 0.000 0.828 116 L CB -0.416 41.646 42.059 0.004 0.000 0.973 116 L HN 0.113 nan 8.230 nan 0.000 0.461 117 E N -1.861 118.334 120.200 -0.009 0.000 2.251 117 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 117 E C 0.723 177.303 176.600 -0.034 0.000 0.964 117 E CA 0.324 56.716 56.400 -0.014 0.000 0.868 117 E CB -0.552 29.150 29.700 0.003 0.000 0.828 117 E HN 0.024 nan 8.360 nan 0.000 0.481 118 T N 2.064 116.600 114.554 -0.031 0.000 4.313 118 T HA 0.123 4.473 4.350 -0.000 0.000 0.272 118 T C 0.256 174.918 174.700 -0.064 0.000 1.298 118 T CA 0.302 62.377 62.100 -0.043 0.000 1.124 118 T CB -0.206 68.646 68.868 -0.026 0.000 1.352 118 T HN 0.295 nan 8.240 nan 0.000 1.013 119 Q N 0.106 119.842 119.800 -0.106 0.000 7.107 119 Q HA -0.136 4.204 4.340 -0.000 0.000 0.337 119 Q C 1.360 177.234 176.000 -0.211 0.000 0.907 119 Q CA 0.812 56.523 55.803 -0.152 0.000 0.723 119 Q CB -1.276 27.419 28.738 -0.072 0.000 0.358 119 Q HN 0.452 nan 8.270 nan 0.000 0.948 120 S N 1.103 116.721 115.700 -0.138 0.000 2.393 120 S HA -0.205 4.265 4.470 -0.000 0.000 0.235 120 S C 1.342 175.829 174.600 -0.188 0.000 1.061 120 S CA 2.486 60.630 58.200 -0.093 0.000 1.129 120 S CB 0.009 63.178 63.200 -0.052 0.000 1.011 120 S HN 0.654 nan 8.310 nan 0.000 0.436 121 Q N 0.117 119.709 119.800 -0.348 0.000 2.135 121 Q HA 0.378 4.718 4.340 -0.000 0.000 0.231 121 Q C -1.162 174.233 176.000 -1.009 0.000 0.817 121 Q CA -0.247 55.208 55.803 -0.581 0.000 1.073 121 Q CB -0.114 28.534 28.738 -0.151 0.000 1.176 121 Q HN 0.387 nan 8.270 nan 0.000 0.478 122 D N 0.302 120.156 120.400 -0.911 0.000 2.374 122 D HA 0.600 5.240 4.640 -0.000 0.000 0.239 122 D C 0.759 176.745 176.300 -0.524 0.000 0.991 122 D CA 0.635 54.283 54.000 -0.587 0.000 0.960 122 D CB 1.223 41.859 40.800 -0.274 0.000 1.284 122 D HN 0.160 nan 8.370 nan 0.000 0.512 123 G N 0.507 109.191 108.800 -0.193 0.000 2.632 123 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.322 123 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.322 123 G C 0.093 175.104 174.900 0.186 0.000 1.326 123 G CA 0.709 45.806 45.100 -0.005 0.000 0.986 123 G HN 0.883 nan 8.290 nan 0.000 0.541 124 T N -1.257 113.393 114.554 0.161 0.000 2.784 124 T HA 0.489 4.839 4.350 -0.000 0.000 0.291 124 T C 0.450 175.370 174.700 0.365 0.000 0.942 124 T CA 0.994 63.227 62.100 0.222 0.000 1.161 124 T CB 0.028 68.961 68.868 0.109 0.000 0.885 124 T HN 1.896 nan 8.240 nan 0.000 0.534 125 F N -0.647 119.302 119.950 -0.001 0.000 3.372 125 F HA 0.327 4.854 4.527 -0.000 0.000 0.358 125 F C -0.149 175.651 175.800 -0.001 0.000 1.236 125 F CA -0.759 57.240 58.000 -0.001 0.000 0.789 125 F CB 0.213 39.213 39.000 0.000 0.000 1.797 125 F HN 0.485 nan 8.300 nan 0.000 0.472 126 D N 0.690 120.836 120.400 -0.424 0.000 2.490 126 D HA 0.148 4.788 4.640 -0.000 0.000 0.246 126 D C 0.631 176.810 176.300 -0.202 0.000 1.196 126 D CA 0.222 53.948 54.000 -0.458 0.000 0.812 126 D CB 1.049 41.431 40.800 -0.696 0.000 1.191 126 D HN 0.164 nan 8.370 nan 0.000 0.531 127 K N 0.460 120.795 120.400 -0.109 0.000 2.727 127 K HA 0.305 4.625 4.320 -0.000 0.000 0.299 127 K C 1.128 177.706 176.600 -0.036 0.000 0.996 127 K CA -0.526 55.727 56.287 -0.056 0.000 1.212 127 K CB 0.607 33.093 32.500 -0.023 0.000 1.529 127 K HN -0.171 nan 8.250 nan 0.000 0.646 128 L N -1.148 120.063 121.223 -0.019 0.000 3.730 128 L HA -0.329 4.011 4.340 -0.000 0.000 0.053 128 L C -0.185 176.673 176.870 -0.019 0.000 4.266 128 L CA 2.947 57.779 54.840 -0.013 0.000 0.726 128 L CB -2.477 39.579 42.059 -0.006 0.000 3.467 128 L HN 1.039 nan 8.230 nan 0.000 0.870 129 T N -3.780 110.760 114.554 -0.023 0.000 2.802 129 T HA 0.483 4.833 4.350 -0.000 0.000 0.311 129 T C 0.289 174.969 174.700 -0.033 0.000 1.405 129 T CA -0.390 61.695 62.100 -0.025 0.000 1.016 129 T CB 2.013 70.870 68.868 -0.017 0.000 1.352 129 T HN 0.269 nan 8.240 nan 0.000 0.498 130 K N 0.205 120.585 120.400 -0.033 0.000 2.426 130 K HA 0.150 4.470 4.320 -0.000 0.000 0.193 130 K C 1.682 178.267 176.600 -0.025 0.000 1.028 130 K CA 0.157 56.422 56.287 -0.036 0.000 1.047 130 K CB 0.143 32.620 32.500 -0.037 0.000 0.821 130 K HN 0.626 nan 8.250 nan 0.000 0.513 131 K N 1.679 122.067 120.400 -0.019 0.000 2.098 131 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 131 K C 1.736 178.329 176.600 -0.011 0.000 1.051 131 K CA 1.030 57.309 56.287 -0.013 0.000 0.957 131 K CB 0.195 32.689 32.500 -0.011 0.000 0.738 131 K HN -0.060 nan 8.250 nan 0.000 0.447 132 E N 0.862 121.055 120.200 -0.011 0.000 2.396 132 E HA -0.150 4.200 4.350 -0.000 0.000 0.200 132 E C 1.023 177.620 176.600 -0.005 0.000 1.023 132 E CA 0.932 57.328 56.400 -0.006 0.000 0.857 132 E CB -0.022 29.675 29.700 -0.006 0.000 0.775 132 E HN 0.406 nan 8.360 nan 0.000 0.525 133 A N 0.745 123.558 122.820 -0.013 0.000 2.243 133 A HA -0.073 4.247 4.320 -0.000 0.000 0.195 133 A C 1.907 179.492 177.584 0.001 0.000 1.405 133 A CA 1.048 53.078 52.037 -0.012 0.000 0.651 133 A CB -1.200 17.783 19.000 -0.028 0.000 1.010 133 A HN 0.394 nan 8.150 nan 0.000 0.506 134 L N -1.506 119.716 121.223 -0.002 0.000 2.353 134 L HA 0.014 4.354 4.340 -0.000 0.000 0.220 134 L C 1.451 178.322 176.870 0.002 0.000 1.133 134 L CA 1.656 56.498 54.840 0.003 0.000 0.798 134 L CB -0.597 41.463 42.059 0.001 0.000 0.922 134 L HN 0.389 nan 8.230 nan 0.000 0.445 135 M N -0.968 118.632 119.600 -0.000 0.000 2.723 135 M HA 0.216 4.696 4.480 -0.000 0.000 0.270 135 M C 1.191 177.491 176.300 0.001 0.000 1.282 135 M CA 0.344 55.644 55.300 -0.001 0.000 0.995 135 M CB -0.247 32.351 32.600 -0.004 0.000 1.430 135 M HN 0.109 nan 8.290 nan 0.000 0.477 136 R N -1.777 118.726 120.500 0.006 0.000 2.599 136 R HA 0.095 4.434 4.340 -0.000 0.000 0.248 136 R C 1.391 177.700 176.300 0.015 0.000 0.970 136 R CA 1.235 57.340 56.100 0.009 0.000 1.188 136 R CB 0.195 30.503 30.300 0.013 0.000 1.736 136 R HN 0.391 nan 8.270 nan 0.000 0.504 137 T N -1.070 113.495 114.554 0.019 0.000 3.067 137 T HA -0.057 4.293 4.350 -0.000 0.000 0.261 137 T C 1.780 176.487 174.700 0.013 0.000 1.110 137 T CA 0.781 62.895 62.100 0.024 0.000 1.113 137 T CB -0.133 68.754 68.868 0.032 0.000 0.917 137 T HN 0.368 nan 8.240 nan 0.000 0.499 138 R N 1.332 121.836 120.500 0.006 0.000 2.120 138 R HA 0.040 4.380 4.340 -0.000 0.000 0.234 138 R C 2.383 178.679 176.300 -0.006 0.000 1.123 138 R CA 1.471 57.570 56.100 -0.001 0.000 0.975 138 R CB -0.592 29.706 30.300 -0.004 0.000 0.866 138 R HN 0.484 nan 8.270 nan 0.000 0.446 139 E N 0.810 121.007 120.200 -0.005 0.000 2.058 139 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 139 E C 1.601 178.194 176.600 -0.010 0.000 0.997 139 E CA 1.413 57.807 56.400 -0.010 0.000 0.801 139 E CB 0.003 29.698 29.700 -0.007 0.000 0.746 139 E HN 0.293 nan 8.360 nan 0.000 0.450 140 L N 1.671 122.893 121.223 -0.002 0.000 1.915 140 L HA -0.296 4.044 4.340 -0.000 0.000 0.225 140 L C 2.517 179.385 176.870 -0.004 0.000 1.084 140 L CA 2.440 57.281 54.840 0.001 0.000 0.788 140 L CB -1.174 40.892 42.059 0.013 0.000 0.892 140 L HN 0.258 nan 8.230 nan 0.000 0.434 141 E N -0.272 119.928 120.200 -0.000 0.000 2.200 141 E HA -0.375 3.975 4.350 -0.000 0.000 0.211 141 E C 2.084 178.667 176.600 -0.027 0.000 1.048 141 E CA 1.748 58.145 56.400 -0.005 0.000 0.851 141 E CB -0.622 29.076 29.700 -0.003 0.000 0.747 141 E HN 0.387 nan 8.360 nan 0.000 0.462 142 K N 1.311 121.691 120.400 -0.034 0.000 1.977 142 K HA -0.165 4.155 4.320 -0.000 0.000 0.218 142 K C 2.514 179.078 176.600 -0.059 0.000 1.051 142 K CA 2.018 58.273 56.287 -0.053 0.000 0.953 142 K CB -0.559 31.916 32.500 -0.043 0.000 0.727 142 K HN 0.452 nan 8.250 nan 0.000 0.445 143 L N -0.598 120.599 121.223 -0.043 0.000 2.622 143 L HA 0.082 4.422 4.340 -0.000 0.000 0.233 143 L C 1.706 178.560 176.870 -0.027 0.000 1.156 143 L CA 0.696 55.510 54.840 -0.044 0.000 0.866 143 L CB -0.146 41.888 42.059 -0.042 0.000 0.980 143 L HN -0.021 nan 8.230 nan 0.000 0.448 144 E N 2.152 122.342 120.200 -0.016 0.000 2.112 144 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 144 E C 0.990 177.602 176.600 0.020 0.000 0.979 144 E CA 0.968 57.375 56.400 0.012 0.000 0.814 144 E CB -0.081 29.631 29.700 0.021 0.000 0.762 144 E HN 0.758 nan 8.360 nan 0.000 0.460 145 N N -0.141 118.550 118.700 -0.014 0.000 2.376 145 N HA -0.006 4.734 4.740 -0.000 0.000 0.249 145 N C 0.424 175.935 175.510 0.000 0.000 1.140 145 N CA 0.284 53.341 53.050 0.011 0.000 0.870 145 N CB 0.357 38.789 38.487 -0.091 0.000 1.124 145 N HN -0.061 nan 8.380 nan 0.000 0.505 146 S N -1.461 114.219 115.700 -0.034 0.000 2.661 146 S HA 0.301 4.771 4.470 -0.000 0.000 0.275 146 S C -0.101 174.440 174.600 -0.098 0.000 1.075 146 S CA -0.501 57.666 58.200 -0.054 0.000 1.251 146 S CB 0.307 63.462 63.200 -0.074 0.000 1.167 146 S HN 0.108 nan 8.310 nan 0.000 0.648 147 L N 2.023 123.200 121.223 -0.076 0.000 2.388 147 L HA 0.701 5.041 4.340 -0.000 0.000 0.267 147 L C 0.736 177.603 176.870 -0.005 0.000 0.995 147 L CA -0.217 54.585 54.840 -0.064 0.000 0.864 147 L CB 1.556 43.589 42.059 -0.043 0.000 1.216 147 L HN 0.415 nan 8.230 nan 0.000 0.430 148 G N 1.200 109.985 108.800 -0.025 0.000 2.754 148 G HA2 0.016 3.976 3.960 -0.000 0.000 0.205 148 G HA3 0.016 3.976 3.960 -0.000 0.000 0.205 148 G C 1.079 176.300 174.900 0.535 0.000 1.213 148 G CA 0.587 45.827 45.100 0.233 0.000 0.616 148 G HN 0.603 nan 8.290 nan 0.000 0.900 149 G N 0.361 109.394 108.800 0.389 0.000 3.094 149 G HA2 0.254 4.214 3.960 -0.000 0.000 0.208 149 G HA3 0.254 4.214 3.960 -0.000 0.000 0.208 149 G C 0.862 175.782 174.900 0.034 0.000 1.189 149 G CA 0.708 46.136 45.100 0.546 0.000 0.856 149 G HN 0.479 nan 8.290 nan 0.000 0.510 150 I N -1.318 119.285 120.570 0.055 0.000 4.827 150 I HA 0.120 4.290 4.170 -0.000 0.000 0.362 150 I C 2.245 178.396 176.117 0.058 0.000 1.237 150 I CA 0.098 61.362 61.300 -0.060 0.000 1.366 150 I CB 0.090 38.115 38.000 0.042 0.000 1.742 150 I HN 0.188 nan 8.210 nan 0.000 0.588 151 K N 0.120 120.628 120.400 0.181 0.000 2.107 151 K HA -0.204 4.116 4.320 -0.000 0.000 0.211 151 K C 0.099 176.810 176.600 0.186 0.000 1.049 151 K CA 2.180 58.582 56.287 0.192 0.000 0.927 151 K CB -0.178 32.483 32.500 0.268 0.000 0.714 151 K HN 0.245 nan 8.250 nan 0.000 0.452 152 D N -0.551 120.013 120.400 0.273 0.000 2.712 152 D HA 0.105 4.745 4.640 -0.000 0.000 0.300 152 D C -0.746 175.678 176.300 0.207 0.000 1.521 152 D CA -0.054 54.093 54.000 0.244 0.000 0.790 152 D CB 0.629 41.590 40.800 0.268 0.000 1.155 152 D HN 0.173 nan 8.370 nan 0.000 0.456 153 M N 1.374 120.930 119.600 -0.073 0.000 2.741 153 M HA 0.327 4.807 4.480 -0.000 0.000 0.283 153 M C 0.359 176.622 176.300 -0.062 0.000 1.176 153 M CA -0.297 54.802 55.300 -0.334 0.000 1.139 153 M CB 0.295 32.056 32.600 -1.399 0.000 1.234 153 M HN -0.015 nan 8.290 nan 0.000 0.497 154 G N 1.970 110.830 108.800 0.100 0.000 3.325 154 G HA2 0.386 4.346 3.960 -0.000 0.000 0.242 154 G HA3 0.386 4.346 3.960 -0.000 0.000 0.242 154 G C 0.301 175.132 174.900 -0.115 0.000 1.120 154 G CA 0.025 45.272 45.100 0.245 0.000 1.778 154 G HN 0.754 nan 8.290 nan 0.000 0.610 155 G N -0.489 108.077 108.800 -0.391 0.000 2.708 155 G HA2 0.570 4.530 3.960 -0.000 0.000 0.289 155 G HA3 0.570 4.530 3.960 -0.000 0.000 0.289 155 G C -0.887 173.610 174.900 -0.672 0.000 1.416 155 G CA -1.120 43.692 45.100 -0.481 0.000 0.829 155 G HN 0.692 nan 8.290 nan 0.000 0.480 156 L N -1.008 119.921 121.223 -0.490 0.000 2.264 156 L HA 0.579 4.919 4.340 -0.000 0.000 0.287 156 L C -2.515 174.235 176.870 -0.200 0.000 1.039 156 L CA -1.937 52.668 54.840 -0.391 0.000 0.829 156 L CB 0.932 42.813 42.059 -0.297 0.000 1.211 156 L HN 0.045 nan 8.230 nan 0.000 0.427 157 P HA -0.075 nan 4.420 nan 0.000 0.259 157 P C -0.161 177.131 177.300 -0.013 0.000 1.163 157 P CA 0.356 63.427 63.100 -0.047 0.000 0.760 157 P CB 0.451 32.154 31.700 0.005 0.000 0.762 158 D N 2.018 122.423 120.400 0.009 0.000 2.339 158 D HA 0.225 4.865 4.640 -0.000 0.000 0.217 158 D C 0.080 176.430 176.300 0.082 0.000 1.050 158 D CA -0.016 54.002 54.000 0.030 0.000 0.856 158 D CB 0.404 41.218 40.800 0.023 0.000 0.922 158 D HN 0.317 nan 8.370 nan 0.000 0.518 159 A N 0.594 123.472 122.820 0.097 0.000 2.511 159 A HA 0.430 4.750 4.320 -0.000 0.000 0.292 159 A C -1.814 175.863 177.584 0.156 0.000 1.045 159 A CA -0.774 51.377 52.037 0.190 0.000 0.870 159 A CB 0.795 19.910 19.000 0.191 0.000 1.361 159 A HN 0.106 nan 8.150 nan 0.000 0.396 160 L N 2.232 123.602 121.223 0.245 0.000 2.334 160 L HA 0.931 5.271 4.340 -0.000 0.000 0.275 160 L C -1.003 176.058 176.870 0.318 0.000 1.036 160 L CA -0.692 54.265 54.840 0.195 0.000 0.807 160 L CB 1.357 43.504 42.059 0.145 0.000 1.231 160 L HN 0.699 nan 8.230 nan 0.000 0.438 161 F N 5.634 125.592 119.950 0.013 0.000 2.539 161 F HA 0.676 5.203 4.527 -0.000 0.000 0.318 161 F C -1.090 174.767 175.800 0.094 0.000 1.135 161 F CA -0.647 57.387 58.000 0.056 0.000 0.915 161 F CB 1.587 40.516 39.000 -0.118 0.000 1.176 161 F HN 0.392 nan 8.300 nan 0.000 0.440 162 V N 6.031 125.592 119.914 -0.587 0.000 2.914 162 V HA 0.535 4.655 4.120 -0.000 0.000 0.314 162 V C 0.280 176.031 176.094 -0.572 0.000 1.084 162 V CA -0.663 61.397 62.300 -0.400 0.000 0.963 162 V CB 1.454 33.175 31.823 -0.170 0.000 1.025 162 V HN 1.093 nan 8.190 nan 0.000 0.432 163 I N 0.563 120.964 120.570 -0.281 0.000 2.402 163 I HA 0.093 4.263 4.170 -0.000 0.000 0.221 163 I C 0.876 176.904 176.117 -0.149 0.000 1.059 163 I CA 1.303 62.489 61.300 -0.191 0.000 1.371 163 I CB 0.253 38.224 38.000 -0.049 0.000 1.182 163 I HN 1.010 nan 8.210 nan 0.000 0.403 164 D N 0.185 120.536 120.400 -0.082 0.000 2.277 164 D HA 0.311 4.951 4.640 -0.000 0.000 0.249 164 D C 0.634 176.896 176.300 -0.064 0.000 1.134 164 D CA 0.474 54.438 54.000 -0.060 0.000 0.863 164 D CB 1.840 42.616 40.800 -0.040 0.000 1.143 164 D HN 0.427 nan 8.370 nan 0.000 0.458 165 A N 3.974 126.735 122.820 -0.098 0.000 1.841 165 A HA -0.186 4.134 4.320 -0.000 0.000 0.214 165 A C 1.661 179.136 177.584 -0.181 0.000 1.195 165 A CA 1.971 53.925 52.037 -0.139 0.000 0.611 165 A CB -0.706 18.206 19.000 -0.146 0.000 0.835 165 A HN 0.753 nan 8.150 nan 0.000 0.443 166 D N -1.565 118.722 120.400 -0.189 0.000 2.117 166 D HA -0.222 4.418 4.640 -0.000 0.000 0.198 166 D C 1.640 177.690 176.300 -0.417 0.000 0.982 166 D CA 1.665 55.453 54.000 -0.353 0.000 0.828 166 D CB -0.826 39.827 40.800 -0.245 0.000 0.967 166 D HN 0.657 nan 8.370 nan 0.000 0.464 167 H N 0.590 119.532 119.070 -0.213 0.000 2.426 167 H HA -0.070 4.486 4.556 -0.000 0.000 0.298 167 H C 0.537 175.833 175.328 -0.054 0.000 1.107 167 H CA 1.610 57.610 56.048 -0.080 0.000 1.298 167 H CB 0.084 29.825 29.762 -0.035 0.000 1.377 167 H HN 0.035 nan 8.280 nan 0.000 0.519 168 E N 0.474 120.621 120.200 -0.088 0.000 2.320 168 E HA -0.008 4.342 4.350 -0.000 0.000 0.234 168 E C 0.955 177.432 176.600 -0.204 0.000 1.290 168 E CA -0.143 56.176 56.400 -0.134 0.000 1.545 168 E CB -0.408 29.223 29.700 -0.115 0.000 1.379 168 E HN 0.647 nan 8.360 nan 0.000 0.437 169 H N 1.559 120.520 119.070 -0.182 0.000 2.314 169 H HA -0.247 4.309 4.556 -0.000 0.000 0.288 169 H C 2.105 177.296 175.328 -0.228 0.000 1.091 169 H CA 2.386 58.331 56.048 -0.171 0.000 1.155 169 H CB -0.230 29.447 29.762 -0.141 0.000 1.362 169 H HN 0.334 nan 8.280 nan 0.000 0.530 170 I N -0.227 120.288 120.570 -0.092 0.000 2.163 170 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 170 I C 2.868 178.623 176.117 -0.603 0.000 1.085 170 I CA 1.303 62.458 61.300 -0.242 0.000 1.347 170 I CB -1.074 36.850 38.000 -0.128 0.000 1.044 170 I HN 0.151 nan 8.210 nan 0.000 0.408 171 A N 2.916 125.200 122.820 -0.893 0.000 1.836 171 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 171 A C 2.373 179.564 177.584 -0.655 0.000 1.214 171 A CA 2.364 53.597 52.037 -1.340 0.000 0.636 171 A CB -1.185 17.175 19.000 -1.067 0.000 0.847 171 A HN 0.467 nan 8.150 nan 0.000 0.451 172 I N -0.203 120.129 120.570 -0.397 0.000 2.091 172 I HA -0.401 3.769 4.170 -0.000 0.000 0.240 172 I C 2.620 178.609 176.117 -0.213 0.000 1.046 172 I CA 2.373 63.526 61.300 -0.245 0.000 1.306 172 I CB -0.578 37.301 38.000 -0.202 0.000 1.018 172 I HN 0.506 nan 8.210 nan 0.000 0.404 173 K N 1.054 121.329 120.400 -0.208 0.000 2.089 173 K HA -0.301 4.019 4.320 -0.000 0.000 0.210 173 K C 2.065 178.584 176.600 -0.134 0.000 1.048 173 K CA 2.284 58.482 56.287 -0.148 0.000 0.926 173 K CB -0.170 32.258 32.500 -0.120 0.000 0.714 173 K HN 0.348 nan 8.250 nan 0.000 0.448 174 E N -0.529 119.558 120.200 -0.188 0.000 2.106 174 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 174 E C 1.763 178.326 176.600 -0.061 0.000 0.984 174 E CA 0.997 57.331 56.400 -0.110 0.000 0.806 174 E CB -0.067 29.551 29.700 -0.137 0.000 0.750 174 E HN 0.465 nan 8.360 nan 0.000 0.458 175 A N 0.995 123.760 122.820 -0.092 0.000 1.858 175 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 175 A C 1.833 179.387 177.584 -0.050 0.000 1.190 175 A CA 1.795 53.804 52.037 -0.045 0.000 0.617 175 A CB -0.745 18.226 19.000 -0.050 0.000 0.827 175 A HN 0.235 nan 8.150 nan 0.000 0.443 176 N N 0.809 119.463 118.700 -0.076 0.000 2.000 176 N HA -0.216 4.524 4.740 -0.000 0.000 0.198 176 N C 1.696 177.175 175.510 -0.052 0.000 1.057 176 N CA 1.629 54.634 53.050 -0.074 0.000 0.858 176 N CB -0.612 37.823 38.487 -0.086 0.000 1.057 176 N HN 0.597 nan 8.380 nan 0.000 0.423 177 N N 0.375 119.046 118.700 -0.047 0.000 2.247 177 N HA -0.170 4.570 4.740 -0.000 0.000 0.189 177 N C 1.053 176.553 175.510 -0.015 0.000 1.009 177 N CA 0.846 53.878 53.050 -0.029 0.000 0.872 177 N CB -0.145 38.328 38.487 -0.024 0.000 0.980 177 N HN 0.155 nan 8.380 nan 0.000 0.436 178 L N 0.060 121.276 121.223 -0.012 0.000 2.585 178 L HA 0.286 4.626 4.340 -0.000 0.000 0.226 178 L C 0.924 177.791 176.870 -0.006 0.000 1.113 178 L CA 0.884 55.725 54.840 0.002 0.000 0.876 178 L CB -0.492 41.578 42.059 0.020 0.000 1.072 178 L HN 0.303 nan 8.230 nan 0.000 0.468 179 G N 0.841 109.631 108.800 -0.016 0.000 2.291 179 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.271 179 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.271 179 G C -0.063 174.831 174.900 -0.010 0.000 1.099 179 G CA 0.216 45.305 45.100 -0.018 0.000 0.919 179 G HN 0.123 nan 8.290 nan 0.000 0.496 180 I N 0.481 121.046 120.570 -0.010 0.000 2.466 180 I HA 0.270 4.440 4.170 -0.000 0.000 0.279 180 I C -2.016 174.108 176.117 0.012 0.000 1.033 180 I CA -2.725 58.583 61.300 0.014 0.000 1.123 180 I CB 1.105 39.121 38.000 0.027 0.000 1.237 180 I HN -0.135 nan 8.210 nan 0.000 0.460 181 P HA -0.032 nan 4.420 nan 0.000 0.266 181 P C -0.494 176.822 177.300 0.026 0.000 1.180 181 P CA 0.303 63.385 63.100 -0.029 0.000 0.765 181 P CB 0.644 32.394 31.700 0.082 0.000 0.806 182 V N 3.472 123.294 119.914 -0.155 0.000 2.531 182 V HA 0.414 4.534 4.120 -0.000 0.000 0.301 182 V C -0.449 175.568 176.094 -0.128 0.000 1.034 182 V CA -0.306 61.969 62.300 -0.042 0.000 0.865 182 V CB 1.324 33.087 31.823 -0.101 0.000 0.995 182 V HN 0.313 nan 8.190 nan 0.000 0.424 183 F N 3.308 123.354 119.950 0.159 0.000 2.366 183 F HA 0.801 5.328 4.527 -0.000 0.000 0.366 183 F C 0.450 176.298 175.800 0.079 0.000 1.096 183 F CA -0.410 57.755 58.000 0.275 0.000 1.060 183 F CB 1.606 40.889 39.000 0.472 0.000 1.282 183 F HN 0.601 nan 8.300 nan 0.000 0.450 184 A N 3.847 126.710 122.820 0.073 0.000 2.414 184 A HA 0.784 5.104 4.320 -0.000 0.000 0.306 184 A C -0.666 176.851 177.584 -0.111 0.000 1.054 184 A CA -0.805 51.142 52.037 -0.150 0.000 0.724 184 A CB 1.199 20.102 19.000 -0.162 0.000 1.267 184 A HN 0.800 nan 8.150 nan 0.000 0.418 185 I N 1.267 121.735 120.570 -0.169 0.000 2.322 185 I HA 0.595 4.765 4.170 -0.000 0.000 0.292 185 I C -0.270 175.789 176.117 -0.098 0.000 1.060 185 I CA -0.674 60.561 61.300 -0.108 0.000 1.309 185 I CB 0.788 38.731 38.000 -0.095 0.000 1.415 185 I HN 0.411 nan 8.210 nan 0.000 0.492 186 V N 3.659 123.513 119.914 -0.100 0.000 2.407 186 V HA 0.471 4.591 4.120 -0.000 0.000 0.278 186 V C -0.058 176.001 176.094 -0.058 0.000 1.037 186 V CA -0.440 61.797 62.300 -0.106 0.000 0.900 186 V CB 1.384 33.105 31.823 -0.170 0.000 0.983 186 V HN 0.825 nan 8.190 nan 0.000 0.459 187 D N 3.181 123.570 120.400 -0.018 0.000 2.423 187 D HA 0.181 4.821 4.640 -0.000 0.000 0.255 187 D C 0.802 177.144 176.300 0.069 0.000 1.174 187 D CA 0.268 54.294 54.000 0.044 0.000 1.008 187 D CB 2.052 42.892 40.800 0.067 0.000 1.101 187 D HN 0.916 nan 8.370 nan 0.000 0.516 188 T N -0.276 114.364 114.554 0.144 0.000 4.354 188 T HA 0.067 4.417 4.350 -0.000 0.000 0.234 188 T C 0.481 175.349 174.700 0.282 0.000 0.798 188 T CA 0.043 62.265 62.100 0.205 0.000 0.885 188 T CB -0.901 68.120 68.868 0.256 0.000 1.350 188 T HN 0.573 nan 8.240 nan 0.000 0.755 189 N N -2.260 116.539 118.700 0.165 0.000 2.035 189 N HA -0.016 4.724 4.740 -0.000 0.000 0.290 189 N C -0.308 175.222 175.510 0.034 0.000 1.221 189 N CA -0.319 52.822 53.050 0.152 0.000 0.736 189 N CB 0.040 38.633 38.487 0.177 0.000 1.648 189 N HN 0.206 nan 8.380 nan 0.000 0.648 190 S N 0.415 116.111 115.700 -0.007 0.000 2.600 190 S HA 0.179 4.649 4.470 -0.000 0.000 0.265 190 S C -0.707 173.837 174.600 -0.094 0.000 1.325 190 S CA -0.215 57.944 58.200 -0.068 0.000 1.002 190 S CB 0.715 63.864 63.200 -0.086 0.000 0.921 190 S HN 0.279 nan 8.310 nan 0.000 0.554 191 D N 1.657 121.984 120.400 -0.122 0.000 2.396 191 D HA 0.263 4.903 4.640 -0.000 0.000 0.225 191 D C -1.392 174.823 176.300 -0.142 0.000 1.121 191 D CA -2.119 51.806 54.000 -0.124 0.000 0.853 191 D CB 1.173 41.905 40.800 -0.113 0.000 1.043 191 D HN 0.146 nan 8.370 nan 0.000 0.500 192 P HA -0.123 nan 4.420 nan 0.000 0.228 192 P C 0.941 178.154 177.300 -0.145 0.000 1.151 192 P CA 0.430 63.420 63.100 -0.184 0.000 0.770 192 P CB 0.521 32.072 31.700 -0.249 0.000 0.786 193 D N 1.496 121.826 120.400 -0.118 0.000 2.154 193 D HA -0.186 4.453 4.640 -0.000 0.000 0.190 193 D C 1.944 178.177 176.300 -0.112 0.000 1.003 193 D CA 2.191 56.131 54.000 -0.099 0.000 0.849 193 D CB -1.065 39.684 40.800 -0.085 0.000 0.942 193 D HN 0.174 nan 8.370 nan 0.000 0.446 194 G N -1.005 107.720 108.800 -0.125 0.000 3.189 194 G HA2 0.268 4.228 3.960 -0.000 0.000 0.225 194 G HA3 0.268 4.228 3.960 -0.000 0.000 0.225 194 G C -0.143 174.664 174.900 -0.155 0.000 1.159 194 G CA -0.069 44.952 45.100 -0.132 0.000 0.763 194 G HN 0.221 nan 8.290 nan 0.000 0.549 195 V N 1.241 121.055 119.914 -0.166 0.000 2.350 195 V HA 0.186 4.306 4.120 -0.000 0.000 0.276 195 V C 0.535 176.483 176.094 -0.243 0.000 1.028 195 V CA -0.701 61.487 62.300 -0.186 0.000 0.860 195 V CB 1.545 33.272 31.823 -0.159 0.000 0.990 195 V HN 0.103 nan 8.190 nan 0.000 0.453 196 D N 3.273 123.451 120.400 -0.371 0.000 2.097 196 D HA -0.067 4.573 4.640 -0.000 0.000 0.195 196 D C 0.363 176.252 176.300 -0.685 0.000 0.989 196 D CA 1.890 55.527 54.000 -0.606 0.000 0.827 196 D CB 0.120 40.387 40.800 -0.888 0.000 0.966 196 D HN 0.483 nan 8.370 nan 0.000 0.456 197 F N 0.763 120.535 119.950 -0.297 0.000 2.310 197 F HA 0.259 4.786 4.527 -0.000 0.000 0.365 197 F C 0.382 176.130 175.800 -0.087 0.000 1.080 197 F CA -0.996 56.885 58.000 -0.199 0.000 1.187 197 F CB 0.770 39.574 39.000 -0.327 0.000 1.465 197 F HN -0.362 nan 8.300 nan 0.000 0.496 198 V N 4.930 124.888 119.914 0.073 0.000 2.999 198 V HA 0.269 4.389 4.120 -0.000 0.000 0.307 198 V C 0.060 176.182 176.094 0.048 0.000 1.084 198 V CA 0.146 62.432 62.300 -0.023 0.000 1.155 198 V CB 0.892 32.615 31.823 -0.166 0.000 0.975 198 V HN 0.548 nan 8.190 nan 0.000 0.490 199 I N 7.474 128.029 120.570 -0.025 0.000 2.576 199 I HA 0.317 4.487 4.170 -0.000 0.000 0.279 199 I C -2.127 173.975 176.117 -0.024 0.000 1.114 199 I CA -1.425 59.881 61.300 0.010 0.000 1.076 199 I CB 1.842 39.827 38.000 -0.025 0.000 1.212 199 I HN 0.545 nan 8.210 nan 0.000 0.472 200 P HA 0.020 nan 4.420 nan 0.000 0.316 200 P C 0.524 177.893 177.300 0.115 0.000 1.413 200 P CA 0.648 63.787 63.100 0.064 0.000 0.828 200 P CB 0.172 31.988 31.700 0.194 0.000 1.787 201 G N -1.062 107.846 108.800 0.181 0.000 2.856 201 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.674 201 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.674 201 G C -0.065 174.960 174.900 0.208 0.000 1.519 201 G CA -0.249 45.014 45.100 0.273 0.000 0.940 201 G HN 0.814 nan 8.290 nan 0.000 0.564 202 N N 0.798 119.645 118.700 0.245 0.000 2.294 202 N HA 0.024 4.764 4.740 -0.000 0.000 0.248 202 N C 1.395 176.944 175.510 0.066 0.000 1.242 202 N CA 0.748 53.841 53.050 0.071 0.000 0.848 202 N CB 0.577 39.011 38.487 -0.088 0.000 1.084 202 N HN 0.703 nan 8.380 nan 0.000 0.457 203 D N 0.233 120.662 120.400 0.048 0.000 2.423 203 D HA -0.012 4.628 4.640 -0.000 0.000 0.208 203 D C -0.192 176.124 176.300 0.027 0.000 1.068 203 D CA 0.253 54.269 54.000 0.028 0.000 0.860 203 D CB -0.053 40.756 40.800 0.015 0.000 0.992 203 D HN 0.676 nan 8.370 nan 0.000 0.504 204 D N -0.078 120.368 120.400 0.077 0.000 2.692 204 D HA 0.412 5.052 4.640 -0.000 0.000 0.290 204 D C -0.146 176.239 176.300 0.143 0.000 1.455 204 D CA -0.644 53.403 54.000 0.078 0.000 0.796 204 D CB 0.379 41.207 40.800 0.047 0.000 1.131 204 D HN 0.247 nan 8.370 nan 0.000 0.467 205 A N 1.012 123.910 122.820 0.130 0.000 2.282 205 A HA 0.555 4.875 4.320 -0.000 0.000 0.319 205 A C 1.464 179.090 177.584 0.071 0.000 1.121 205 A CA -0.801 51.326 52.037 0.150 0.000 0.836 205 A CB 0.482 19.521 19.000 0.065 0.000 1.146 205 A HN 0.282 nan 8.150 nan 0.000 0.494 206 I N -1.211 119.397 120.570 0.063 0.000 2.493 206 I HA -0.091 4.079 4.170 -0.000 0.000 0.254 206 I C 1.423 177.551 176.117 0.019 0.000 1.160 206 I CA 1.640 62.961 61.300 0.035 0.000 1.445 206 I CB -0.905 37.112 38.000 0.029 0.000 1.086 206 I HN 0.728 nan 8.210 nan 0.000 0.433 207 R N 0.759 121.266 120.500 0.011 0.000 2.191 207 R HA 0.331 4.671 4.340 -0.000 0.000 0.196 207 R C 2.352 178.641 176.300 -0.017 0.000 0.991 207 R CA 0.898 56.995 56.100 -0.005 0.000 1.075 207 R CB -0.082 30.211 30.300 -0.011 0.000 1.040 207 R HN 0.422 nan 8.270 nan 0.000 0.526 208 A N 1.493 124.300 122.820 -0.022 0.000 2.042 208 A HA -0.177 4.143 4.320 -0.000 0.000 0.222 208 A C 2.055 179.629 177.584 -0.016 0.000 1.167 208 A CA 2.091 54.088 52.037 -0.066 0.000 0.649 208 A CB -0.619 18.381 19.000 -0.000 0.000 0.809 208 A HN 0.195 nan 8.150 nan 0.000 0.457 209 V N -2.535 117.395 119.914 0.027 0.000 2.504 209 V HA -0.070 4.050 4.120 -0.000 0.000 0.215 209 V C 2.426 178.562 176.094 0.069 0.000 1.123 209 V CA 1.772 64.117 62.300 0.074 0.000 1.143 209 V CB -1.995 29.868 31.823 0.066 0.000 0.743 209 V HN 0.634 nan 8.190 nan 0.000 0.494 210 T N -0.108 114.465 114.554 0.032 0.000 2.731 210 T HA -0.375 3.975 4.350 -0.000 0.000 0.263 210 T C 1.769 176.459 174.700 -0.017 0.000 1.033 210 T CA 2.676 64.776 62.100 -0.001 0.000 1.160 210 T CB -1.063 67.796 68.868 -0.015 0.000 0.849 210 T HN 0.315 nan 8.240 nan 0.000 0.469 211 L N -0.198 121.018 121.223 -0.012 0.000 1.932 211 L HA 0.028 4.368 4.340 -0.000 0.000 0.217 211 L C 2.566 179.410 176.870 -0.044 0.000 1.077 211 L CA 2.173 56.990 54.840 -0.038 0.000 0.765 211 L CB -1.032 41.003 42.059 -0.040 0.000 0.888 211 L HN 0.315 nan 8.230 nan 0.000 0.433 212 Y N -1.474 118.773 120.300 -0.089 0.000 2.314 212 Y HA -0.239 4.311 4.550 -0.000 0.000 0.293 212 Y C 2.287 178.146 175.900 -0.068 0.000 1.129 212 Y CA 1.005 59.051 58.100 -0.089 0.000 1.201 212 Y CB 0.086 38.520 38.460 -0.044 0.000 0.999 212 Y HN 0.192 nan 8.280 nan 0.000 0.541 213 L N 0.016 121.353 121.223 0.189 0.000 1.943 213 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 213 L C 2.468 179.290 176.870 -0.080 0.000 1.074 213 L CA 2.541 57.451 54.840 0.116 0.000 0.759 213 L CB -1.355 40.771 42.059 0.112 0.000 0.888 213 L HN 0.208 nan 8.230 nan 0.000 0.433 214 G N -1.507 107.232 108.800 -0.102 0.000 2.470 214 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 214 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 214 G C 1.434 176.228 174.900 -0.175 0.000 1.121 214 G CA 0.699 45.707 45.100 -0.153 0.000 0.766 214 G HN 0.697 nan 8.290 nan 0.000 0.553 215 A N -0.251 122.449 122.820 -0.200 0.000 2.167 215 A HA 0.369 4.689 4.320 -0.000 0.000 0.214 215 A C 2.248 179.640 177.584 -0.320 0.000 1.151 215 A CA 1.015 52.879 52.037 -0.289 0.000 0.735 215 A CB 0.061 18.810 19.000 -0.418 0.000 0.802 215 A HN 0.224 nan 8.150 nan 0.000 0.467 216 V N -1.002 118.759 119.914 -0.255 0.000 2.992 216 V HA 0.006 4.126 4.120 -0.000 0.000 0.250 216 V C 2.725 178.740 176.094 -0.131 0.000 1.090 216 V CA 1.229 63.392 62.300 -0.229 0.000 1.101 216 V CB -0.320 31.325 31.823 -0.298 0.000 0.743 216 V HN 0.520 nan 8.190 nan 0.000 0.468 217 A N 0.276 122.999 122.820 -0.163 0.000 2.119 217 A HA 0.259 4.579 4.320 -0.000 0.000 0.217 217 A C 1.656 179.162 177.584 -0.130 0.000 1.153 217 A CA 1.138 53.083 52.037 -0.153 0.000 0.692 217 A CB -0.266 18.577 19.000 -0.262 0.000 0.799 217 A HN 0.541 nan 8.150 nan 0.000 0.458 218 A N -0.795 121.935 122.820 -0.150 0.000 3.175 218 A HA 0.548 4.868 4.320 -0.000 0.000 0.289 218 A C 0.554 178.054 177.584 -0.140 0.000 1.429 218 A CA 0.643 52.597 52.037 -0.137 0.000 1.155 218 A CB -0.455 18.459 19.000 -0.144 0.000 1.169 218 A HN 0.532 nan 8.150 nan 0.000 0.574 219 T N -1.825 112.657 114.554 -0.120 0.000 4.022 219 T HA -0.113 4.237 4.350 -0.000 0.000 0.322 219 T C 1.282 175.923 174.700 -0.097 0.000 0.840 219 T CA 1.181 63.211 62.100 -0.117 0.000 1.260 219 T CB -0.816 67.961 68.868 -0.152 0.000 0.936 219 T HN 0.196 nan 8.240 nan 0.000 0.474 220 V N 3.690 123.544 119.914 -0.100 0.000 2.626 220 V HA 0.055 4.175 4.120 -0.000 0.000 0.252 220 V C 2.695 178.755 176.094 -0.058 0.000 1.067 220 V CA 2.321 64.568 62.300 -0.088 0.000 1.081 220 V CB -0.882 30.880 31.823 -0.102 0.000 0.686 220 V HN 0.556 nan 8.190 nan 0.000 0.468 221 R N 0.914 121.382 120.500 -0.052 0.000 2.211 221 R HA -0.169 4.171 4.340 -0.000 0.000 0.240 221 R C 0.488 176.759 176.300 -0.047 0.000 1.144 221 R CA 1.359 57.430 56.100 -0.048 0.000 0.992 221 R CB 0.064 30.328 30.300 -0.060 0.000 0.869 221 R HN 0.377 nan 8.270 nan 0.000 0.462 222 E N -0.132 120.038 120.200 -0.050 0.000 2.546 222 E HA 0.164 4.514 4.350 -0.000 0.000 0.227 222 E C -0.142 176.435 176.600 -0.038 0.000 1.009 222 E CA -0.146 56.228 56.400 -0.042 0.000 0.813 222 E CB 1.383 31.057 29.700 -0.044 0.000 1.269 222 E HN 0.458 nan 8.360 nan 0.000 0.432 223 G N 1.825 110.606 108.800 -0.032 0.000 2.662 223 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.207 223 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.207 223 G C 1.216 176.105 174.900 -0.018 0.000 1.154 223 G CA -0.120 44.964 45.100 -0.027 0.000 0.837 223 G HN 0.318 nan 8.290 nan 0.000 0.580 224 R N 0.279 120.771 120.500 -0.015 0.000 2.359 224 R HA 0.449 4.789 4.340 -0.000 0.000 0.231 224 R C 0.425 176.717 176.300 -0.012 0.000 0.913 224 R CA 0.498 56.592 56.100 -0.010 0.000 1.075 224 R CB -0.169 30.128 30.300 -0.006 0.000 1.087 224 R HN 0.091 nan 8.270 nan 0.000 0.515 225 S N 0.000 115.690 115.700 -0.017 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 225 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517