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 3df1_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 0.000 176.380 176.300 0.133 0.000 1.140 8 M CA 0.000 55.387 55.300 0.145 0.000 0.988 8 M CB 0.000 32.771 32.600 0.285 0.000 1.302 9 L N 1.394 122.668 121.223 0.086 0.000 2.013 9 L HA -0.052 4.288 4.340 -0.000 0.000 0.212 9 L C 2.396 179.316 176.870 0.084 0.000 1.073 9 L CA 2.075 56.965 54.840 0.083 0.000 0.753 9 L CB -1.072 41.020 42.059 0.055 0.000 0.890 9 L HN 0.406 nan 8.230 nan 0.000 0.432 10 K N -0.188 120.241 120.400 0.048 0.000 2.281 10 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 10 K C 2.089 178.748 176.600 0.099 0.000 1.046 10 K CA 1.051 57.363 56.287 0.042 0.000 0.938 10 K CB -0.393 32.097 32.500 -0.016 0.000 0.737 10 K HN 0.369 nan 8.250 nan 0.000 0.458 11 A N 1.168 124.081 122.820 0.155 0.000 2.194 11 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 11 A C 1.946 179.727 177.584 0.330 0.000 1.162 11 A CA 1.589 53.828 52.037 0.337 0.000 0.674 11 A CB -0.754 18.519 19.000 0.455 0.000 0.789 11 A HN 0.405 nan 8.150 nan 0.000 0.470 12 G N -0.959 107.968 108.800 0.212 0.000 3.186 12 G HA2 0.304 4.264 3.960 -0.000 0.000 0.214 12 G HA3 0.304 4.264 3.960 -0.000 0.000 0.214 12 G C 0.240 175.260 174.900 0.201 0.000 1.222 12 G CA 0.753 45.964 45.100 0.185 0.000 0.921 12 G HN 0.471 nan 8.290 nan 0.000 0.504 13 V N 0.867 120.912 119.914 0.218 0.000 2.724 13 V HA 0.291 4.411 4.120 -0.000 0.000 0.341 13 V C 0.462 176.627 176.094 0.119 0.000 1.254 13 V CA -0.072 62.327 62.300 0.164 0.000 1.261 13 V CB -0.789 31.098 31.823 0.108 0.000 1.445 13 V HN 0.685 nan 8.190 nan 0.000 0.652 14 H N -0.580 118.390 119.070 -0.167 0.000 1.989 14 H HA -0.059 4.497 4.556 -0.000 0.000 0.131 14 H C 0.998 175.802 175.328 -0.872 0.000 0.960 14 H CA 0.615 56.360 56.048 -0.505 0.000 0.529 14 H CB -0.365 29.281 29.762 -0.194 0.000 0.442 14 H HN 0.331 nan 8.280 nan 0.000 0.320 15 F N 2.531 122.057 119.950 -0.707 0.000 3.274 15 F HA -0.240 4.286 4.527 -0.000 0.000 0.259 15 F C 1.171 176.743 175.800 -0.379 0.000 1.213 15 F CA 1.253 58.947 58.000 -0.512 0.000 1.327 15 F CB -1.692 37.187 39.000 -0.201 0.000 0.656 15 F HN 0.371 nan 8.300 nan 0.000 0.586 16 G N -1.182 107.834 108.800 0.360 0.000 2.543 16 G HA2 0.504 4.464 3.960 -0.000 0.000 0.267 16 G HA3 0.504 4.464 3.960 -0.000 0.000 0.267 16 G C -1.477 173.616 174.900 0.322 0.000 1.406 16 G CA 0.306 45.570 45.100 0.273 0.000 1.048 16 G HN 1.296 nan 8.290 nan 0.000 0.548 17 H N -2.900 116.271 119.070 0.168 0.000 2.894 17 H HA 0.397 4.953 4.556 -0.000 0.000 0.282 17 H C -1.232 174.179 175.328 0.137 0.000 1.448 17 H CA -0.317 55.812 56.048 0.134 0.000 1.158 17 H CB 0.626 30.431 29.762 0.071 0.000 1.818 17 H HN 0.591 nan 8.280 nan 0.000 0.493 18 Q N -0.069 119.410 119.800 -0.535 0.000 3.120 18 Q HA -0.132 4.208 4.340 -0.000 0.000 0.056 18 Q C 0.721 176.656 176.000 -0.108 0.000 1.648 18 Q CA 1.273 56.847 55.803 -0.382 0.000 0.302 18 Q CB -0.849 27.776 28.738 -0.188 0.000 0.588 18 Q HN 0.954 nan 8.270 nan 0.000 0.322 19 T N 1.728 116.107 114.554 -0.293 0.000 2.472 19 T HA -0.114 4.236 4.350 -0.000 0.000 0.249 19 T C 0.833 175.398 174.700 -0.225 0.000 1.205 19 T CA 1.930 63.861 62.100 -0.281 0.000 1.268 19 T CB 0.142 68.777 68.868 -0.388 0.000 0.872 19 T HN 0.483 nan 8.240 nan 0.000 0.393 20 R N -0.527 119.830 120.500 -0.239 0.000 2.592 20 R HA 0.207 4.546 4.340 -0.000 0.000 0.439 20 R C 0.870 177.518 176.300 0.580 0.000 0.995 20 R CA -0.122 56.075 56.100 0.161 0.000 1.141 20 R CB -0.051 30.271 30.300 0.036 0.000 1.495 20 R HN 0.503 nan 8.270 nan 0.000 0.579 21 Y N 0.441 121.009 120.300 0.446 0.000 2.269 21 Y HA -0.058 4.492 4.550 -0.000 0.000 0.294 21 Y C 1.735 177.791 175.900 0.260 0.000 1.120 21 Y CA -0.454 57.816 58.100 0.283 0.000 1.159 21 Y CB -0.772 37.756 38.460 0.114 0.000 1.024 21 Y HN 0.152 nan 8.280 nan 0.000 0.532 22 W N 1.762 123.122 121.300 0.100 0.000 1.904 22 W HA -0.384 4.276 4.660 -0.000 0.000 0.198 22 W C -0.017 176.493 176.519 -0.015 0.000 0.789 22 W CA 0.718 58.009 57.345 -0.089 0.000 1.692 22 W CB -1.428 27.787 29.460 -0.409 0.000 1.429 22 W HN 0.389 nan 8.180 nan 0.000 0.681 23 N N 0.582 119.107 118.700 -0.292 0.000 3.270 23 N HA 0.160 4.900 4.740 -0.000 0.000 0.227 23 N C -2.549 172.704 175.510 -0.428 0.000 1.071 23 N CA -0.626 52.113 53.050 -0.518 0.000 1.073 23 N CB 1.372 39.753 38.487 -0.177 0.000 1.633 23 N HN -0.152 nan 8.380 nan 0.000 0.664 24 P HA -0.109 nan 4.420 nan 0.000 0.231 24 P C 0.282 177.586 177.300 0.007 0.000 1.154 24 P CA 1.068 64.031 63.100 -0.230 0.000 0.762 24 P CB 0.144 31.689 31.700 -0.258 0.000 0.790 25 K N -1.640 118.759 120.400 -0.001 0.000 2.242 25 K HA 0.180 4.500 4.320 -0.000 0.000 0.200 25 K C 1.510 178.234 176.600 0.207 0.000 1.050 25 K CA 0.756 57.084 56.287 0.069 0.000 0.981 25 K CB 0.010 32.530 32.500 0.033 0.000 0.795 25 K HN 0.108 nan 8.250 nan 0.000 0.477 26 M N 1.217 120.971 119.600 0.257 0.000 2.495 26 M HA 0.031 4.511 4.480 -0.000 0.000 0.237 26 M C 1.618 178.132 176.300 0.357 0.000 1.131 26 M CA 0.561 56.140 55.300 0.465 0.000 1.032 26 M CB 0.051 32.836 32.600 0.309 0.000 1.513 26 M HN 0.013 nan 8.290 nan 0.000 0.488 27 K N 1.936 122.462 120.400 0.211 0.000 2.044 27 K HA -0.135 4.184 4.320 -0.000 0.000 0.210 27 K C -1.203 175.291 176.600 -0.176 0.000 1.049 27 K CA 1.504 57.853 56.287 0.104 0.000 0.927 27 K CB -1.256 31.367 32.500 0.205 0.000 0.713 27 K HN 0.156 nan 8.250 nan 0.000 0.443 28 P HA -0.063 nan 4.420 nan 0.000 0.250 28 P C -0.624 176.041 177.300 -1.057 0.000 1.239 28 P CA 0.777 63.376 63.100 -0.834 0.000 0.756 28 P CB -0.332 30.750 31.700 -1.029 0.000 1.013 29 F N -1.069 118.879 119.950 -0.003 0.000 2.619 29 F HA 0.377 4.904 4.527 -0.000 0.000 0.382 29 F C 0.182 175.985 175.800 0.004 0.000 1.466 29 F CA -0.606 57.383 58.000 -0.018 0.000 1.137 29 F CB 0.190 39.181 39.000 -0.014 0.000 1.205 29 F HN -0.241 nan 8.300 nan 0.000 0.525 30 I N 0.591 121.208 120.570 0.078 0.000 2.468 30 I HA 0.187 4.357 4.170 -0.000 0.000 0.284 30 I C 0.436 176.628 176.117 0.124 0.000 1.038 30 I CA -0.578 60.788 61.300 0.109 0.000 1.083 30 I CB 2.006 40.045 38.000 0.064 0.000 1.223 30 I HN 0.245 nan 8.210 nan 0.000 0.443 31 F N 4.586 124.558 119.950 0.036 0.000 2.075 31 F HA 0.002 4.529 4.527 -0.000 0.000 0.297 31 F C 1.449 177.247 175.800 -0.004 0.000 1.113 31 F CA 1.444 59.455 58.000 0.017 0.000 1.218 31 F CB 0.441 39.457 39.000 0.027 0.000 0.984 31 F HN 0.530 nan 8.300 nan 0.000 0.472 32 G N -2.123 106.823 108.800 0.243 0.000 2.753 32 G HA2 0.523 4.483 3.960 -0.000 0.000 0.303 32 G HA3 0.523 4.483 3.960 -0.000 0.000 0.303 32 G C -1.479 173.430 174.900 0.015 0.000 1.242 32 G CA -0.076 45.072 45.100 0.080 0.000 0.810 32 G HN 0.281 nan 8.290 nan 0.000 0.515 33 A N -0.128 122.650 122.820 -0.071 0.000 2.639 33 A HA 0.469 4.789 4.320 -0.000 0.000 0.221 33 A C 0.589 178.077 177.584 -0.160 0.000 0.879 33 A CA 0.151 52.093 52.037 -0.160 0.000 1.189 33 A CB -0.361 18.465 19.000 -0.289 0.000 1.231 33 A HN 1.016 nan 8.150 nan 0.000 0.457 34 R N 0.423 120.847 120.500 -0.127 0.000 2.758 34 R HA 0.122 4.462 4.340 -0.000 0.000 0.263 34 R C 0.232 176.458 176.300 -0.124 0.000 1.010 34 R CA 0.782 56.806 56.100 -0.127 0.000 1.114 34 R CB -0.279 29.936 30.300 -0.141 0.000 0.985 34 R HN 0.366 nan 8.270 nan 0.000 0.439 35 N N 1.473 120.107 118.700 -0.109 0.000 2.707 35 N HA -0.308 4.432 4.740 -0.000 0.000 0.253 35 N C -0.516 174.933 175.510 -0.102 0.000 0.998 35 N CA 1.247 54.241 53.050 -0.093 0.000 0.751 35 N CB -0.255 38.181 38.487 -0.085 0.000 0.920 35 N HN 0.871 nan 8.380 nan 0.000 0.539 36 K N -3.158 117.163 120.400 -0.131 0.000 10.062 36 K HA -0.265 4.055 4.320 -0.000 0.000 0.515 36 K C 0.461 176.912 176.600 -0.249 0.000 0.373 36 K CA 1.849 58.033 56.287 -0.171 0.000 1.953 36 K CB -1.300 31.124 32.500 -0.126 0.000 0.729 36 K HN 0.210 nan 8.250 nan 0.000 1.124 37 V N 4.220 124.031 119.914 -0.171 0.000 2.752 37 V HA -0.089 4.031 4.120 -0.000 0.000 0.306 37 V C 0.736 176.742 176.094 -0.146 0.000 1.099 37 V CA 0.493 62.712 62.300 -0.135 0.000 1.240 37 V CB 0.283 32.107 31.823 0.002 0.000 0.887 37 V HN 0.320 nan 8.190 nan 0.000 0.499 38 H N 6.105 125.136 119.070 -0.065 0.000 2.355 38 H HA 0.478 5.034 4.556 -0.000 0.000 0.367 38 H C -0.015 175.330 175.328 0.029 0.000 1.912 38 H CA 0.198 56.215 56.048 -0.052 0.000 1.424 38 H CB 0.266 29.991 29.762 -0.060 0.000 1.612 38 H HN 0.532 nan 8.280 nan 0.000 0.557 39 I N 1.097 121.797 120.570 0.216 0.000 2.563 39 I HA 0.125 4.295 4.170 -0.000 0.000 0.285 39 I C -0.514 175.748 176.117 0.241 0.000 1.123 39 I CA -0.393 61.027 61.300 0.201 0.000 1.059 39 I CB 1.163 39.231 38.000 0.114 0.000 1.229 39 I HN 0.451 nan 8.210 nan 0.000 0.442 40 I N 4.888 125.590 120.570 0.219 0.000 2.664 40 I HA -0.109 4.061 4.170 -0.000 0.000 0.284 40 I C 1.084 177.348 176.117 0.245 0.000 1.154 40 I CA 0.228 61.648 61.300 0.199 0.000 1.402 40 I CB -0.119 37.975 38.000 0.157 0.000 1.395 40 I HN 0.513 nan 8.210 nan 0.000 0.545 41 N N 7.179 125.994 118.700 0.191 0.000 2.416 41 N HA -0.005 4.735 4.740 -0.000 0.000 0.291 41 N C 0.948 176.463 175.510 0.009 0.000 1.257 41 N CA 0.104 53.174 53.050 0.033 0.000 1.043 41 N CB 0.222 38.656 38.487 -0.089 0.000 1.441 41 N HN 0.530 nan 8.380 nan 0.000 0.490 42 L N 1.395 122.718 121.223 0.167 0.000 2.261 42 L HA -0.151 4.188 4.340 -0.000 0.000 0.216 42 L C 1.702 178.596 176.870 0.039 0.000 1.114 42 L CA 1.051 55.987 54.840 0.160 0.000 0.777 42 L CB -0.377 41.884 42.059 0.336 0.000 0.910 42 L HN 0.557 nan 8.230 nan 0.000 0.440 43 E N 0.497 120.621 120.200 -0.127 0.000 2.150 43 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 43 E C 1.804 178.355 176.600 -0.081 0.000 0.985 43 E CA 0.871 57.189 56.400 -0.137 0.000 0.814 43 E CB 0.037 29.536 29.700 -0.335 0.000 0.752 43 E HN 0.173 nan 8.360 nan 0.000 0.466 44 K N 0.137 120.486 120.400 -0.085 0.000 2.358 44 K HA 0.081 4.400 4.320 -0.000 0.000 0.197 44 K C 1.397 177.970 176.600 -0.045 0.000 1.025 44 K CA 0.489 56.763 56.287 -0.022 0.000 1.104 44 K CB 0.324 32.843 32.500 0.031 0.000 0.855 44 K HN -0.075 nan 8.250 nan 0.000 0.531 45 T N -0.494 113.974 114.554 -0.144 0.000 2.978 45 T HA -0.077 4.273 4.350 -0.000 0.000 0.262 45 T C 1.712 176.081 174.700 -0.551 0.000 1.063 45 T CA 1.077 62.925 62.100 -0.421 0.000 1.140 45 T CB -0.080 68.446 68.868 -0.570 0.000 0.886 45 T HN 0.114 nan 8.240 nan 0.000 0.470 46 V N 2.601 122.428 119.914 -0.145 0.000 2.295 46 V HA -0.054 4.066 4.120 -0.000 0.000 0.246 46 V C -0.903 175.306 176.094 0.192 0.000 1.049 46 V CA 1.482 63.914 62.300 0.219 0.000 1.024 46 V CB -1.328 30.638 31.823 0.238 0.000 0.648 46 V HN 0.275 nan 8.190 nan 0.000 0.447 47 P HA -0.184 nan 4.420 nan 0.000 0.214 47 P C 2.155 179.543 177.300 0.146 0.000 1.163 47 P CA 2.715 65.882 63.100 0.112 0.000 0.889 47 P CB -0.292 31.452 31.700 0.073 0.000 0.790 48 M N -4.550 115.112 119.600 0.103 0.000 2.394 48 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 48 M C 1.629 178.096 176.300 0.278 0.000 1.073 48 M CA 1.568 56.962 55.300 0.157 0.000 1.111 48 M CB -1.198 31.441 32.600 0.064 0.000 1.401 48 M HN -0.220 nan 8.290 nan 0.000 0.448 49 F N 3.494 123.541 119.950 0.162 0.000 2.043 49 F HA -0.266 4.261 4.527 -0.000 0.000 0.297 49 F C 2.662 178.625 175.800 0.270 0.000 1.121 49 F CA 1.962 60.088 58.000 0.211 0.000 1.199 49 F CB -0.999 38.061 39.000 0.100 0.000 0.968 49 F HN 0.438 nan 8.300 nan 0.000 0.478 50 N N -0.173 118.763 118.700 0.394 0.000 2.176 50 N HA -0.158 4.582 4.740 -0.000 0.000 0.187 50 N C 1.845 177.473 175.510 0.196 0.000 1.043 50 N CA 1.065 54.257 53.050 0.236 0.000 0.851 50 N CB -1.177 37.411 38.487 0.170 0.000 1.018 50 N HN 0.210 nan 8.380 nan 0.000 0.436 51 E N 1.610 121.930 120.200 0.200 0.000 2.095 51 E HA -0.246 4.104 4.350 -0.000 0.000 0.212 51 E C 1.860 178.603 176.600 0.238 0.000 1.044 51 E CA 2.067 58.587 56.400 0.199 0.000 0.857 51 E CB -0.403 29.422 29.700 0.207 0.000 0.764 51 E HN 0.469 nan 8.360 nan 0.000 0.462 52 A N 0.924 123.939 122.820 0.324 0.000 1.877 52 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 52 A C 2.261 179.892 177.584 0.077 0.000 1.186 52 A CA 1.596 53.834 52.037 0.334 0.000 0.620 52 A CB -0.724 18.617 19.000 0.567 0.000 0.822 52 A HN 0.353 nan 8.150 nan 0.000 0.443 53 L N -0.028 121.273 121.223 0.130 0.000 2.046 53 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 53 L C 2.635 179.426 176.870 -0.131 0.000 1.077 53 L CA 2.199 57.010 54.840 -0.048 0.000 0.747 53 L CB -1.057 41.007 42.059 0.009 0.000 0.896 53 L HN 0.361 nan 8.230 nan 0.000 0.432 54 A N -0.744 122.053 122.820 -0.038 0.000 1.917 54 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 54 A C 2.115 179.643 177.584 -0.092 0.000 1.182 54 A CA 1.813 53.822 52.037 -0.046 0.000 0.633 54 A CB -0.656 18.355 19.000 0.017 0.000 0.819 54 A HN 0.547 nan 8.150 nan 0.000 0.448 55 E N -0.275 119.858 120.200 -0.112 0.000 2.160 55 E HA -0.190 4.159 4.350 -0.000 0.000 0.195 55 E C 1.896 178.365 176.600 -0.219 0.000 0.991 55 E CA 1.059 57.379 56.400 -0.133 0.000 0.810 55 E CB -0.454 29.113 29.700 -0.223 0.000 0.742 55 E HN 0.567 nan 8.360 nan 0.000 0.466 56 L N 2.127 123.107 121.223 -0.405 0.000 2.017 56 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 56 L C 2.243 178.950 176.870 -0.271 0.000 1.073 56 L CA 1.668 56.206 54.840 -0.503 0.000 0.745 56 L CB -1.078 40.584 42.059 -0.663 0.000 0.894 56 L HN 0.227 nan 8.230 nan 0.000 0.432 57 N N 0.099 118.675 118.700 -0.207 0.000 2.137 57 N HA -0.262 4.478 4.740 -0.000 0.000 0.190 57 N C 1.667 177.123 175.510 -0.090 0.000 1.017 57 N CA 1.347 54.318 53.050 -0.131 0.000 0.859 57 N CB 0.010 38.437 38.487 -0.100 0.000 1.002 57 N HN 0.294 nan 8.380 nan 0.000 0.428 58 K N 0.885 121.238 120.400 -0.077 0.000 1.974 58 K HA -0.185 4.135 4.320 -0.000 0.000 0.231 58 K C 2.308 178.889 176.600 -0.033 0.000 1.035 58 K CA 1.768 58.032 56.287 -0.038 0.000 1.044 58 K CB -1.002 31.488 32.500 -0.016 0.000 0.738 58 K HN 0.271 nan 8.250 nan 0.000 0.447 59 I N 1.556 122.109 120.570 -0.029 0.000 2.335 59 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 59 I C 2.436 178.538 176.117 -0.025 0.000 1.129 59 I CA 1.450 62.741 61.300 -0.014 0.000 1.402 59 I CB -0.740 37.261 38.000 0.002 0.000 1.069 59 I HN 0.229 nan 8.210 nan 0.000 0.424 60 A N 0.099 122.885 122.820 -0.056 0.000 2.024 60 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 60 A C 2.504 180.064 177.584 -0.039 0.000 1.164 60 A CA 2.169 54.173 52.037 -0.056 0.000 0.643 60 A CB -0.875 18.066 19.000 -0.100 0.000 0.806 60 A HN 0.458 nan 8.150 nan 0.000 0.451 61 S N 0.174 115.852 115.700 -0.037 0.000 2.359 61 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 61 S C 0.997 175.587 174.600 -0.017 0.000 1.035 61 S CA 1.474 59.657 58.200 -0.028 0.000 1.018 61 S CB -0.260 62.926 63.200 -0.023 0.000 0.876 61 S HN 0.695 nan 8.310 nan 0.000 0.448 62 R N 2.015 122.509 120.500 -0.009 0.000 3.701 62 R HA 0.373 4.713 4.340 -0.000 0.000 0.210 62 R C -0.158 176.147 176.300 0.008 0.000 1.598 62 R CA -0.149 55.950 56.100 -0.001 0.000 1.427 62 R CB -0.877 29.424 30.300 0.002 0.000 1.339 62 R HN 0.124 nan 8.270 nan 0.000 0.720 63 K N 0.844 121.247 120.400 0.006 0.000 3.078 63 K HA -0.184 4.135 4.320 -0.000 0.000 0.261 63 K C 0.205 176.832 176.600 0.045 0.000 0.947 63 K CA 0.868 57.167 56.287 0.019 0.000 0.702 63 K CB -1.208 31.311 32.500 0.032 0.000 1.318 63 K HN 0.938 nan 8.250 nan 0.000 0.473 64 G N 1.770 110.586 108.800 0.027 0.000 2.209 64 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.271 64 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.271 64 G C 0.125 175.085 174.900 0.099 0.000 1.111 64 G CA -0.159 44.964 45.100 0.039 0.000 1.092 64 G HN 0.254 nan 8.290 nan 0.000 0.416 65 K N 3.169 123.669 120.400 0.167 0.000 2.146 65 K HA 0.030 4.349 4.320 -0.000 0.000 0.220 65 K C 0.448 177.229 176.600 0.302 0.000 1.227 65 K CA -0.118 56.378 56.287 0.348 0.000 1.185 65 K CB 0.104 32.786 32.500 0.304 0.000 1.333 65 K HN 0.361 nan 8.250 nan 0.000 0.242 66 I N 3.132 123.849 120.570 0.245 0.000 2.406 66 I HA 0.001 4.171 4.170 -0.000 0.000 0.293 66 I C 0.415 176.736 176.117 0.340 0.000 1.101 66 I CA -0.041 61.350 61.300 0.151 0.000 1.334 66 I CB -0.161 37.836 38.000 -0.005 0.000 1.421 66 I HN 0.373 nan 8.210 nan 0.000 0.513 67 L N 7.312 128.713 121.223 0.296 0.000 2.278 67 L HA 0.313 4.653 4.340 -0.000 0.000 0.287 67 L C -0.463 176.644 176.870 0.394 0.000 1.072 67 L CA -0.393 54.709 54.840 0.436 0.000 0.819 67 L CB 0.459 42.726 42.059 0.346 0.000 1.176 67 L HN 0.272 nan 8.230 nan 0.000 0.435 68 F N 3.732 123.918 119.950 0.394 0.000 2.379 68 F HA 0.505 5.032 4.527 -0.000 0.000 0.332 68 F C 0.385 176.444 175.800 0.431 0.000 1.096 68 F CA -0.463 57.791 58.000 0.424 0.000 1.105 68 F CB 1.446 40.669 39.000 0.373 0.000 1.189 68 F HN 0.031 nan 8.300 nan 0.000 0.515 69 V N 0.148 120.375 119.914 0.522 0.000 3.074 69 V HA 0.974 5.094 4.120 -0.000 0.000 0.314 69 V C -0.130 176.185 176.094 0.370 0.000 1.117 69 V CA -1.099 61.469 62.300 0.448 0.000 1.014 69 V CB 1.800 33.819 31.823 0.327 0.000 1.057 69 V HN 0.975 nan 8.190 nan 0.000 0.438 70 G N 0.378 109.387 108.800 0.349 0.000 2.362 70 G HA2 0.175 4.135 3.960 -0.000 0.000 0.189 70 G HA3 0.175 4.135 3.960 -0.000 0.000 0.189 70 G C -0.264 174.818 174.900 0.304 0.000 1.374 70 G CA 0.024 45.305 45.100 0.301 0.000 1.140 70 G HN 0.678 nan 8.290 nan 0.000 0.611 71 T N 1.133 115.871 114.554 0.308 0.000 3.037 71 T HA 0.091 4.441 4.350 -0.000 0.000 0.251 71 T C 1.396 176.224 174.700 0.214 0.000 1.079 71 T CA 0.703 62.961 62.100 0.262 0.000 1.067 71 T CB -0.023 68.996 68.868 0.251 0.000 0.948 71 T HN 0.875 nan 8.240 nan 0.000 0.496 72 K N 2.365 122.899 120.400 0.223 0.000 2.527 72 K HA 0.095 4.415 4.320 -0.000 0.000 0.278 72 K C 1.276 177.922 176.600 0.075 0.000 0.981 72 K CA -0.241 56.098 56.287 0.085 0.000 1.009 72 K CB 0.887 33.406 32.500 0.031 0.000 0.895 72 K HN -0.140 nan 8.250 nan 0.000 0.493 73 R N 3.534 124.058 120.500 0.040 0.000 2.234 73 R HA -0.350 3.990 4.340 -0.000 0.000 0.241 73 R C 1.943 178.274 176.300 0.051 0.000 1.115 73 R CA 2.988 59.111 56.100 0.038 0.000 0.913 73 R CB -1.346 28.968 30.300 0.024 0.000 0.911 73 R HN 0.920 nan 8.270 nan 0.000 0.430 74 A N -0.007 122.840 122.820 0.045 0.000 1.842 74 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 74 A C 2.510 180.133 177.584 0.066 0.000 1.206 74 A CA 2.997 55.062 52.037 0.047 0.000 0.630 74 A CB -1.632 17.390 19.000 0.036 0.000 0.839 74 A HN 0.729 nan 8.150 nan 0.000 0.447 75 A N -1.001 121.871 122.820 0.087 0.000 1.859 75 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 75 A C 2.436 180.097 177.584 0.127 0.000 1.209 75 A CA 3.000 55.107 52.037 0.117 0.000 0.639 75 A CB -1.528 17.566 19.000 0.157 0.000 0.835 75 A HN 0.846 nan 8.150 nan 0.000 0.450 76 S N -0.713 115.081 115.700 0.156 0.000 2.432 76 S HA -0.372 4.097 4.470 -0.000 0.000 0.266 76 S C 2.020 176.717 174.600 0.163 0.000 1.076 76 S CA 2.411 60.729 58.200 0.196 0.000 1.320 76 S CB -0.665 62.636 63.200 0.169 0.000 1.222 76 S HN 0.679 nan 8.310 nan 0.000 0.439 77 E N 0.227 120.501 120.200 0.122 0.000 2.273 77 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 77 E C 1.853 178.463 176.600 0.017 0.000 1.002 77 E CA 1.188 57.638 56.400 0.082 0.000 0.828 77 E CB -0.329 29.409 29.700 0.063 0.000 0.747 77 E HN 0.602 nan 8.360 nan 0.000 0.491 78 A N -0.059 122.768 122.820 0.012 0.000 1.956 78 A HA 0.039 4.359 4.320 -0.000 0.000 0.212 78 A C 2.286 179.803 177.584 -0.111 0.000 1.188 78 A CA 0.455 52.468 52.037 -0.040 0.000 0.675 78 A CB -0.156 18.842 19.000 -0.004 0.000 0.845 78 A HN 0.160 nan 8.150 nan 0.000 0.455 79 V N 2.091 121.972 119.914 -0.055 0.000 2.317 79 V HA -0.414 3.706 4.120 -0.000 0.000 0.251 79 V C 2.561 178.300 176.094 -0.592 0.000 1.065 79 V CA 2.642 64.873 62.300 -0.114 0.000 1.049 79 V CB -1.124 30.794 31.823 0.159 0.000 0.651 79 V HN 0.842 nan 8.190 nan 0.000 0.450 80 K N 0.608 120.549 120.400 -0.766 0.000 2.020 80 K HA -0.244 4.076 4.320 -0.000 0.000 0.212 80 K C 1.745 177.841 176.600 -0.840 0.000 1.050 80 K CA 2.207 57.668 56.287 -1.376 0.000 0.929 80 K CB -0.748 31.429 32.500 -0.538 0.000 0.714 80 K HN 0.465 nan 8.250 nan 0.000 0.443 81 D N 1.504 121.630 120.400 -0.458 0.000 2.087 81 D HA -0.187 4.453 4.640 -0.000 0.000 0.192 81 D C 2.239 178.321 176.300 -0.364 0.000 0.993 81 D CA 1.785 55.592 54.000 -0.321 0.000 0.828 81 D CB -0.364 40.315 40.800 -0.202 0.000 0.968 81 D HN 0.415 nan 8.370 nan 0.000 0.448 82 A N 1.585 124.180 122.820 -0.374 0.000 1.873 82 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 82 A C 2.383 179.573 177.584 -0.657 0.000 1.193 82 A CA 2.870 54.660 52.037 -0.411 0.000 0.629 82 A CB -0.843 17.963 19.000 -0.323 0.000 0.826 82 A HN 0.294 nan 8.150 nan 0.000 0.447 83 A N -0.800 121.465 122.820 -0.925 0.000 1.872 83 A HA 0.044 4.363 4.320 -0.000 0.000 0.214 83 A C 2.106 179.379 177.584 -0.517 0.000 1.187 83 A CA 1.358 52.746 52.037 -1.082 0.000 0.614 83 A CB -0.672 17.806 19.000 -0.869 0.000 0.826 83 A HN 0.750 nan 8.150 nan 0.000 0.442 84 L N 0.374 121.332 121.223 -0.442 0.000 2.651 84 L HA -0.083 4.257 4.340 -0.000 0.000 0.236 84 L C 1.722 178.459 176.870 -0.223 0.000 1.173 84 L CA 1.060 55.754 54.840 -0.243 0.000 0.843 84 L CB -0.208 41.725 42.059 -0.210 0.000 0.964 84 L HN 0.276 nan 8.230 nan 0.000 0.454 85 S N -1.195 114.344 115.700 -0.268 0.000 2.537 85 S HA -0.084 4.386 4.470 -0.000 0.000 0.240 85 S C 0.541 175.041 174.600 -0.166 0.000 0.981 85 S CA 0.650 58.727 58.200 -0.205 0.000 0.948 85 S CB -0.626 62.443 63.200 -0.217 0.000 0.759 85 S HN 0.728 nan 8.310 nan 0.000 0.531 86 C N -1.098 118.095 119.300 -0.179 0.000 3.270 86 C HA 0.078 4.537 4.460 -0.000 0.000 0.328 86 C C 1.136 176.001 174.990 -0.208 0.000 1.458 86 C CA -0.463 58.462 59.018 -0.155 0.000 1.138 86 C CB 0.037 27.703 27.740 -0.123 0.000 1.639 86 C HN 0.377 nan 8.230 nan 0.000 0.410 87 D N 0.592 120.870 120.400 -0.203 0.000 2.203 87 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 87 D C 0.417 176.415 176.300 -0.503 0.000 0.997 87 D CA 1.529 55.332 54.000 -0.328 0.000 0.863 87 D CB -0.196 40.510 40.800 -0.157 0.000 0.928 87 D HN 0.722 nan 8.370 nan 0.000 0.458 88 Q N 0.437 120.117 119.800 -0.201 0.000 2.751 88 Q HA -0.007 4.333 4.340 -0.000 0.000 0.338 88 Q C -0.255 175.735 176.000 -0.017 0.000 1.085 88 Q CA 0.173 55.991 55.803 0.025 0.000 1.123 88 Q CB -0.320 28.461 28.738 0.071 0.000 0.975 88 Q HN 0.192 nan 8.270 nan 0.000 0.399 89 F N 3.038 123.172 119.950 0.306 0.000 2.368 89 F HA 0.598 5.125 4.527 -0.000 0.000 0.308 89 F C 0.385 176.491 175.800 0.511 0.000 1.198 89 F CA -0.565 57.617 58.000 0.304 0.000 1.130 89 F CB 0.597 39.704 39.000 0.179 0.000 1.300 89 F HN 0.564 nan 8.300 nan 0.000 0.537 90 F N -2.133 118.054 119.950 0.395 0.000 2.773 90 F HA 0.773 5.300 4.527 -0.000 0.000 0.314 90 F C -2.131 173.818 175.800 0.248 0.000 1.160 90 F CA -1.422 56.786 58.000 0.347 0.000 0.920 90 F CB 1.318 40.441 39.000 0.205 0.000 1.323 90 F HN 0.142 nan 8.300 nan 0.000 0.457 91 V N 2.545 122.625 119.914 0.277 0.000 2.624 91 V HA 0.266 4.386 4.120 -0.000 0.000 0.294 91 V C -1.009 175.300 176.094 0.359 0.000 1.077 91 V CA -0.625 61.735 62.300 0.101 0.000 0.905 91 V CB 1.439 33.277 31.823 0.024 0.000 1.025 91 V HN 0.903 nan 8.190 nan 0.000 0.440 92 N N 1.133 120.069 118.700 0.393 0.000 2.177 92 N HA 0.152 4.892 4.740 -0.000 0.000 0.218 92 N C -0.071 175.717 175.510 0.464 0.000 1.182 92 N CA -0.243 53.079 53.050 0.454 0.000 0.882 92 N CB 0.160 38.950 38.487 0.506 0.000 1.052 92 N HN 0.636 nan 8.380 nan 0.000 0.519 93 H N 2.446 121.596 119.070 0.134 0.000 2.530 93 H HA 0.338 4.894 4.556 -0.000 0.000 0.246 93 H C -0.321 175.052 175.328 0.076 0.000 1.346 93 H CA -0.688 55.417 56.048 0.095 0.000 1.424 93 H CB 0.496 30.288 29.762 0.050 0.000 1.445 93 H HN 0.133 nan 8.280 nan 0.000 0.511 94 R N 0.673 121.268 120.500 0.158 0.000 1.723 94 R HA -0.230 4.110 4.340 -0.000 0.000 0.346 94 R C -0.982 175.411 176.300 0.155 0.000 1.264 94 R CA 0.175 56.360 56.100 0.141 0.000 1.267 94 R CB -1.596 28.757 30.300 0.088 0.000 3.519 94 R HN 0.519 nan 8.270 nan 0.000 0.481 95 W N 3.126 124.417 121.300 -0.014 0.000 2.293 95 W HA 0.096 4.756 4.660 -0.000 0.000 0.342 95 W C 0.829 177.326 176.519 -0.037 0.000 1.274 95 W CA 0.202 57.531 57.345 -0.027 0.000 1.290 95 W CB 0.330 29.751 29.460 -0.065 0.000 1.176 95 W HN 0.467 nan 8.180 nan 0.000 0.570 96 L N 3.357 124.548 121.223 -0.054 0.000 2.421 96 L HA 0.325 4.665 4.340 -0.000 0.000 0.263 96 L C 1.051 177.969 176.870 0.080 0.000 1.122 96 L CA -0.257 54.561 54.840 -0.036 0.000 0.804 96 L CB 0.410 42.372 42.059 -0.160 0.000 1.150 96 L HN 0.603 nan 8.230 nan 0.000 0.457 97 G N 0.306 109.139 108.800 0.055 0.000 2.821 97 G HA2 0.416 4.376 3.960 -0.000 0.000 0.289 97 G HA3 0.416 4.376 3.960 -0.000 0.000 0.289 97 G C 0.769 175.708 174.900 0.066 0.000 0.771 97 G CA 0.521 45.669 45.100 0.080 0.000 1.908 97 G HN 1.063 nan 8.290 nan 0.000 0.539 98 G N 2.491 111.363 108.800 0.121 0.000 2.192 98 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.193 98 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.193 98 G C 1.288 176.216 174.900 0.046 0.000 0.999 98 G CA 0.352 45.511 45.100 0.098 0.000 0.659 98 G HN 0.977 nan 8.290 nan 0.000 0.503 99 M N -1.138 118.421 119.600 -0.067 0.000 2.530 99 M HA 0.339 4.819 4.480 -0.000 0.000 0.261 99 M C 1.952 178.228 176.300 -0.039 0.000 1.067 99 M CA 1.737 56.906 55.300 -0.219 0.000 1.071 99 M CB -0.227 32.073 32.600 -0.500 0.000 1.405 99 M HN 0.215 nan 8.290 nan 0.000 0.478 100 L N -0.611 120.698 121.223 0.144 0.000 2.541 100 L HA 0.152 4.492 4.340 -0.000 0.000 0.187 100 L C 2.625 179.657 176.870 0.271 0.000 1.098 100 L CA 1.416 56.441 54.840 0.308 0.000 0.846 100 L CB -0.444 41.913 42.059 0.496 0.000 1.151 100 L HN 0.355 nan 8.230 nan 0.000 0.492 101 T N -1.010 113.676 114.554 0.221 0.000 2.812 101 T HA -0.155 4.195 4.350 -0.000 0.000 0.264 101 T C 1.335 176.122 174.700 0.144 0.000 1.042 101 T CA 1.521 63.713 62.100 0.153 0.000 1.140 101 T CB -0.235 68.703 68.868 0.118 0.000 0.870 101 T HN 0.209 nan 8.240 nan 0.000 0.445 102 N N -0.112 118.664 118.700 0.127 0.000 2.389 102 N HA 0.100 4.840 4.740 -0.000 0.000 0.237 102 N C 0.669 176.233 175.510 0.089 0.000 1.148 102 N CA -0.259 52.843 53.050 0.086 0.000 0.854 102 N CB -0.751 37.759 38.487 0.038 0.000 1.115 102 N HN 0.547 nan 8.380 nan 0.000 0.492 103 W N 1.647 122.929 121.300 -0.030 0.000 2.305 103 W HA -0.323 4.336 4.660 -0.000 0.000 0.308 103 W C 2.036 178.526 176.519 -0.050 0.000 1.226 103 W CA 2.424 59.736 57.345 -0.055 0.000 1.253 103 W CB 0.052 29.480 29.460 -0.054 0.000 1.146 103 W HN 0.281 nan 8.180 nan 0.000 0.507 104 K N -1.952 118.595 120.400 0.244 0.000 2.074 104 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 104 K C 1.661 178.249 176.600 -0.021 0.000 1.048 104 K CA 2.212 58.581 56.287 0.137 0.000 0.926 104 K CB -1.124 31.446 32.500 0.116 0.000 0.713 104 K HN 0.076 nan 8.250 nan 0.000 0.444 105 T N 0.549 115.075 114.554 -0.047 0.000 3.010 105 T HA 0.063 4.412 4.350 -0.000 0.000 0.252 105 T C 1.992 176.597 174.700 -0.160 0.000 1.047 105 T CA 0.543 62.592 62.100 -0.084 0.000 1.140 105 T CB 0.112 68.952 68.868 -0.047 0.000 0.885 105 T HN 0.022 nan 8.240 nan 0.000 0.464 106 V N 3.413 123.199 119.914 -0.213 0.000 2.407 106 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 106 V C 2.707 178.542 176.094 -0.431 0.000 1.055 106 V CA 1.747 63.871 62.300 -0.293 0.000 1.049 106 V CB -0.745 30.890 31.823 -0.314 0.000 0.662 106 V HN 0.542 nan 8.190 nan 0.000 0.455 107 R N 0.437 120.547 120.500 -0.649 0.000 2.139 107 R HA -0.238 4.102 4.340 -0.000 0.000 0.243 107 R C 1.965 178.021 176.300 -0.406 0.000 1.145 107 R CA 1.541 57.177 56.100 -0.773 0.000 0.976 107 R CB -0.670 28.990 30.300 -1.067 0.000 0.866 107 R HN 0.397 nan 8.270 nan 0.000 0.449 108 Q N 1.209 120.842 119.800 -0.279 0.000 2.197 108 Q HA -0.095 4.245 4.340 -0.000 0.000 0.207 108 Q C 2.110 178.013 176.000 -0.161 0.000 0.984 108 Q CA 1.993 57.691 55.803 -0.175 0.000 0.869 108 Q CB -0.305 28.357 28.738 -0.126 0.000 0.906 108 Q HN 0.453 nan 8.270 nan 0.000 0.426 109 S N 0.427 116.014 115.700 -0.188 0.000 2.395 109 S HA 0.022 4.492 4.470 -0.000 0.000 0.225 109 S C 2.064 176.566 174.600 -0.163 0.000 1.027 109 S CA 0.459 58.565 58.200 -0.157 0.000 0.965 109 S CB -0.112 62.991 63.200 -0.161 0.000 0.812 109 S HN 0.297 nan 8.310 nan 0.000 0.482 110 I N 1.954 122.391 120.570 -0.221 0.000 2.127 110 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 110 I C 2.622 178.657 176.117 -0.138 0.000 1.075 110 I CA 1.385 62.566 61.300 -0.199 0.000 1.334 110 I CB -0.384 37.449 38.000 -0.278 0.000 1.040 110 I HN 0.261 nan 8.210 nan 0.000 0.405 111 K N 1.297 121.615 120.400 -0.138 0.000 2.020 111 K HA -0.303 4.017 4.320 -0.000 0.000 0.212 111 K C 2.372 178.928 176.600 -0.072 0.000 1.050 111 K CA 2.155 58.389 56.287 -0.089 0.000 0.929 111 K CB -0.163 32.288 32.500 -0.082 0.000 0.714 111 K HN 0.058 nan 8.250 nan 0.000 0.443 112 R N 1.780 122.233 120.500 -0.079 0.000 2.097 112 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 112 R C 2.473 178.738 176.300 -0.059 0.000 1.135 112 R CA 2.159 58.221 56.100 -0.062 0.000 0.934 112 R CB -1.252 29.009 30.300 -0.065 0.000 0.846 112 R HN 0.457 nan 8.270 nan 0.000 0.431 113 L N 0.151 121.331 121.223 -0.072 0.000 2.043 113 L HA -0.222 4.117 4.340 -0.000 0.000 0.212 113 L C 2.148 178.983 176.870 -0.058 0.000 1.075 113 L CA 2.093 56.892 54.840 -0.067 0.000 0.752 113 L CB -0.426 41.583 42.059 -0.083 0.000 0.891 113 L HN 0.244 nan 8.230 nan 0.000 0.432 114 K N 0.399 120.765 120.400 -0.057 0.000 1.969 114 K HA -0.253 4.067 4.320 -0.000 0.000 0.216 114 K C 1.840 178.416 176.600 -0.041 0.000 1.048 114 K CA 2.244 58.505 56.287 -0.045 0.000 0.948 114 K CB -0.523 31.954 32.500 -0.037 0.000 0.726 114 K HN 0.749 nan 8.250 nan 0.000 0.442 115 D N 0.667 121.046 120.400 -0.036 0.000 2.133 115 D HA -0.228 4.411 4.640 -0.000 0.000 0.195 115 D C 1.924 178.206 176.300 -0.029 0.000 0.997 115 D CA 1.208 55.191 54.000 -0.029 0.000 0.840 115 D CB -0.398 40.388 40.800 -0.023 0.000 0.947 115 D HN 0.143 nan 8.370 nan 0.000 0.452 116 L N -0.136 121.069 121.223 -0.031 0.000 2.141 116 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 116 L C 2.651 179.496 176.870 -0.042 0.000 1.094 116 L CA 1.328 56.152 54.840 -0.025 0.000 0.763 116 L CB -0.397 41.647 42.059 -0.024 0.000 0.908 116 L HN 0.233 nan 8.230 nan 0.000 0.437 117 E N -0.254 119.913 120.200 -0.055 0.000 2.077 117 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 117 E C 1.922 178.459 176.600 -0.104 0.000 0.989 117 E CA 2.043 58.398 56.400 -0.076 0.000 0.800 117 E CB 0.038 29.699 29.700 -0.065 0.000 0.746 117 E HN 0.583 nan 8.360 nan 0.000 0.452 118 T N -0.857 113.649 114.554 -0.081 0.000 2.915 118 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 118 T C 1.862 176.499 174.700 -0.106 0.000 1.071 118 T CA 0.756 62.804 62.100 -0.088 0.000 1.132 118 T CB -0.085 68.753 68.868 -0.050 0.000 0.878 118 T HN 0.061 nan 8.240 nan 0.000 0.479 119 Q N 1.940 121.699 119.800 -0.069 0.000 2.045 119 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 119 Q C 2.857 178.783 176.000 -0.124 0.000 0.991 119 Q CA 2.248 58.044 55.803 -0.012 0.000 0.851 119 Q CB -0.811 27.949 28.738 0.038 0.000 0.911 119 Q HN 0.831 nan 8.270 nan 0.000 0.418 120 S N -0.267 115.244 115.700 -0.315 0.000 2.489 120 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 120 S C 1.833 175.732 174.600 -1.167 0.000 0.995 120 S CA 0.744 58.375 58.200 -0.948 0.000 0.934 120 S CB 0.009 62.965 63.200 -0.407 0.000 0.771 120 S HN 0.327 nan 8.310 nan 0.000 0.522 121 Q N 1.415 120.888 119.800 -0.545 0.000 1.856 121 Q HA -0.076 4.263 4.340 -0.000 0.000 0.233 121 Q C 0.350 176.151 176.000 -0.332 0.000 0.995 121 Q CA 1.560 57.150 55.803 -0.356 0.000 0.877 121 Q CB -0.119 28.508 28.738 -0.184 0.000 0.937 121 Q HN 0.506 nan 8.270 nan 0.000 0.423 122 D N -1.415 118.883 120.400 -0.171 0.000 2.506 122 D HA 0.180 4.820 4.640 -0.000 0.000 0.272 122 D C -0.466 175.906 176.300 0.121 0.000 1.214 122 D CA 0.202 54.185 54.000 -0.029 0.000 1.067 122 D CB 0.504 41.304 40.800 0.000 0.000 1.117 122 D HN 0.483 nan 8.370 nan 0.000 0.578 123 G N -0.493 108.416 108.800 0.181 0.000 2.687 123 G HA2 0.161 4.120 3.960 -0.000 0.000 0.288 123 G HA3 0.161 4.120 3.960 -0.000 0.000 0.288 123 G C 0.573 175.597 174.900 0.206 0.000 0.713 123 G CA 0.513 45.760 45.100 0.245 0.000 2.023 123 G HN 0.358 nan 8.290 nan 0.000 0.529 124 T N 0.494 115.253 114.554 0.342 0.000 3.333 124 T HA 0.087 4.437 4.350 -0.000 0.000 0.289 124 T C 1.340 176.210 174.700 0.283 0.000 0.866 124 T CA 0.363 62.593 62.100 0.216 0.000 0.872 124 T CB -0.425 68.516 68.868 0.121 0.000 1.227 124 T HN 0.459 nan 8.240 nan 0.000 0.676 125 F N 0.372 120.319 119.950 -0.005 0.000 2.582 125 F HA 0.498 5.025 4.527 -0.000 0.000 0.290 125 F C 0.533 176.330 175.800 -0.005 0.000 1.115 125 F CA -0.660 57.336 58.000 -0.006 0.000 1.445 125 F CB -0.168 38.829 39.000 -0.006 0.000 1.126 125 F HN 0.081 nan 8.300 nan 0.000 0.574 126 D N 3.542 123.630 120.400 -0.519 0.000 2.348 126 D HA 0.228 4.867 4.640 -0.000 0.000 0.259 126 D C -0.257 175.924 176.300 -0.198 0.000 1.296 126 D CA 0.154 53.852 54.000 -0.502 0.000 0.931 126 D CB 0.272 40.741 40.800 -0.552 0.000 1.067 126 D HN 0.459 nan 8.370 nan 0.000 0.503 127 K N 2.794 123.109 120.400 -0.141 0.000 4.013 127 K HA 0.173 4.493 4.320 -0.000 0.000 0.473 127 K C -1.161 175.408 176.600 -0.052 0.000 1.041 127 K CA -0.830 55.412 56.287 -0.075 0.000 0.844 127 K CB -0.104 32.370 32.500 -0.042 0.000 1.583 127 K HN 0.286 nan 8.250 nan 0.000 0.617 128 L N 0.532 121.735 121.223 -0.033 0.000 0.592 128 L HA -0.158 4.181 4.340 -0.000 0.000 0.356 128 L C 0.239 177.093 176.870 -0.026 0.000 0.995 128 L CA 1.808 56.634 54.840 -0.023 0.000 1.223 128 L CB -1.246 40.805 42.059 -0.013 0.000 0.013 128 L HN 1.253 nan 8.230 nan 0.000 0.094 129 T N 0.845 115.388 114.554 -0.018 0.000 2.940 129 T HA 0.116 4.466 4.350 -0.000 0.000 0.309 129 T C 1.424 176.114 174.700 -0.018 0.000 1.056 129 T CA -0.021 62.069 62.100 -0.018 0.000 1.137 129 T CB 0.858 69.719 68.868 -0.012 0.000 0.976 129 T HN 0.547 nan 8.240 nan 0.000 0.547 130 K N 1.928 122.316 120.400 -0.019 0.000 2.207 130 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 130 K C 1.948 178.543 176.600 -0.008 0.000 1.046 130 K CA 1.721 57.998 56.287 -0.017 0.000 0.929 130 K CB -0.397 32.094 32.500 -0.015 0.000 0.720 130 K HN 0.815 nan 8.250 nan 0.000 0.463 131 K N 1.023 121.419 120.400 -0.006 0.000 1.965 131 K HA -0.191 4.129 4.320 -0.000 0.000 0.220 131 K C 2.077 178.678 176.600 0.000 0.000 1.046 131 K CA 1.917 58.202 56.287 -0.002 0.000 0.974 131 K CB -0.184 32.315 32.500 -0.003 0.000 0.738 131 K HN 0.058 nan 8.250 nan 0.000 0.444 132 E N -0.548 119.651 120.200 -0.001 0.000 2.265 132 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 132 E C 1.472 178.075 176.600 0.005 0.000 0.996 132 E CA 0.896 57.297 56.400 0.002 0.000 0.832 132 E CB 0.041 29.741 29.700 -0.000 0.000 0.756 132 E HN 0.457 nan 8.360 nan 0.000 0.491 133 A N 0.321 123.141 122.820 -0.000 0.000 1.840 133 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 133 A C 2.052 179.646 177.584 0.016 0.000 1.198 133 A CA 0.907 52.944 52.037 0.001 0.000 0.608 133 A CB -0.530 18.456 19.000 -0.023 0.000 0.839 133 A HN 0.280 nan 8.150 nan 0.000 0.443 134 L N -0.804 120.425 121.223 0.011 0.000 2.291 134 L HA -0.095 4.245 4.340 -0.000 0.000 0.214 134 L C 2.737 179.621 176.870 0.022 0.000 1.120 134 L CA 0.605 55.458 54.840 0.020 0.000 0.799 134 L CB -0.440 41.627 42.059 0.013 0.000 0.925 134 L HN 0.420 nan 8.230 nan 0.000 0.446 135 M N -0.420 119.189 119.600 0.016 0.000 2.108 135 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 135 M C 2.356 178.666 176.300 0.016 0.000 1.066 135 M CA 1.798 57.106 55.300 0.013 0.000 1.107 135 M CB -0.337 32.268 32.600 0.008 0.000 1.356 135 M HN 0.213 nan 8.290 nan 0.000 0.406 136 R N -0.494 120.019 120.500 0.022 0.000 2.189 136 R HA -0.090 4.250 4.340 -0.000 0.000 0.223 136 R C 2.225 178.543 176.300 0.030 0.000 1.092 136 R CA 1.742 57.857 56.100 0.024 0.000 0.989 136 R CB -0.681 29.639 30.300 0.033 0.000 0.876 136 R HN 0.549 nan 8.270 nan 0.000 0.457 137 T N -0.446 114.133 114.554 0.041 0.000 2.737 137 T HA -0.187 4.163 4.350 -0.000 0.000 0.265 137 T C 1.985 176.700 174.700 0.026 0.000 1.038 137 T CA 1.060 63.188 62.100 0.046 0.000 1.144 137 T CB -0.167 68.736 68.868 0.058 0.000 0.866 137 T HN 0.072 nan 8.240 nan 0.000 0.434 138 R N 1.900 122.413 120.500 0.022 0.000 2.134 138 R HA -0.166 4.174 4.340 -0.000 0.000 0.248 138 R C 2.335 178.640 176.300 0.008 0.000 1.143 138 R CA 2.330 58.440 56.100 0.015 0.000 0.957 138 R CB -0.991 29.317 30.300 0.014 0.000 0.867 138 R HN 0.690 nan 8.270 nan 0.000 0.441 139 E N -0.229 119.972 120.200 0.003 0.000 2.048 139 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 139 E C 1.978 178.569 176.600 -0.015 0.000 1.021 139 E CA 2.005 58.400 56.400 -0.008 0.000 0.825 139 E CB -0.359 29.334 29.700 -0.011 0.000 0.756 139 E HN 0.251 nan 8.360 nan 0.000 0.454 140 L N 1.250 122.464 121.223 -0.014 0.000 2.083 140 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 140 L C 2.100 178.957 176.870 -0.021 0.000 1.083 140 L CA 1.527 56.352 54.840 -0.025 0.000 0.752 140 L CB -0.559 41.484 42.059 -0.026 0.000 0.899 140 L HN 0.074 nan 8.230 nan 0.000 0.433 141 E N -0.574 119.623 120.200 -0.005 0.000 2.393 141 E HA -0.221 4.129 4.350 -0.000 0.000 0.201 141 E C 1.702 178.306 176.600 0.007 0.000 1.025 141 E CA 0.670 57.073 56.400 0.005 0.000 0.856 141 E CB 0.070 29.779 29.700 0.016 0.000 0.771 141 E HN 0.266 nan 8.360 nan 0.000 0.526 142 K N -0.145 120.254 120.400 -0.003 0.000 2.485 142 K HA 0.170 4.489 4.320 -0.000 0.000 0.200 142 K C 1.933 178.517 176.600 -0.027 0.000 1.344 142 K CA 0.019 56.308 56.287 0.003 0.000 0.948 142 K CB -0.054 32.452 32.500 0.011 0.000 1.454 142 K HN 0.049 nan 8.250 nan 0.000 0.502 143 L N 1.428 122.627 121.223 -0.041 0.000 2.081 143 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 143 L C 2.080 178.897 176.870 -0.089 0.000 1.080 143 L CA 1.573 56.374 54.840 -0.066 0.000 0.754 143 L CB -0.250 41.770 42.059 -0.065 0.000 0.893 143 L HN 0.186 nan 8.230 nan 0.000 0.433 144 E N 0.239 120.389 120.200 -0.082 0.000 2.274 144 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 144 E C 1.750 178.260 176.600 -0.149 0.000 0.996 144 E CA 0.721 57.060 56.400 -0.101 0.000 0.840 144 E CB -0.005 29.650 29.700 -0.075 0.000 0.772 144 E HN 0.498 nan 8.360 nan 0.000 0.491 145 N N -0.874 117.734 118.700 -0.154 0.000 2.166 145 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 145 N C 1.422 176.758 175.510 -0.291 0.000 1.019 145 N CA 1.382 54.254 53.050 -0.297 0.000 0.856 145 N CB 0.045 38.481 38.487 -0.086 0.000 0.993 145 N HN 0.159 nan 8.380 nan 0.000 0.426 146 S N 0.111 115.722 115.700 -0.149 0.000 2.665 146 S HA 0.195 4.665 4.470 -0.000 0.000 0.240 146 S C 1.753 176.226 174.600 -0.211 0.000 1.081 146 S CA -0.290 57.827 58.200 -0.140 0.000 0.887 146 S CB -0.145 63.004 63.200 -0.085 0.000 0.805 146 S HN 0.078 nan 8.310 nan 0.000 0.486 147 L N 2.041 123.151 121.223 -0.189 0.000 2.418 147 L HA 0.269 4.609 4.340 -0.000 0.000 0.218 147 L C 2.657 179.418 176.870 -0.182 0.000 1.125 147 L CA 0.610 55.332 54.840 -0.196 0.000 0.835 147 L CB -0.959 40.998 42.059 -0.170 0.000 0.953 147 L HN 0.478 nan 8.230 nan 0.000 0.454 148 G N 0.842 109.530 108.800 -0.187 0.000 2.586 148 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 148 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 148 G C 1.352 176.135 174.900 -0.196 0.000 1.216 148 G CA 0.734 45.737 45.100 -0.161 0.000 0.786 148 G HN 0.472 nan 8.290 nan 0.000 0.583 149 G N -0.450 108.075 108.800 -0.459 0.000 3.352 149 G HA2 0.344 4.303 3.960 -0.000 0.000 0.236 149 G HA3 0.344 4.303 3.960 -0.000 0.000 0.236 149 G C 0.667 175.467 174.900 -0.167 0.000 1.324 149 G CA 0.338 45.052 45.100 -0.642 0.000 1.404 149 G HN 0.569 nan 8.290 nan 0.000 0.542 150 I N -1.756 118.792 120.570 -0.038 0.000 5.143 150 I HA 0.077 4.247 4.170 -0.000 0.000 0.390 150 I C 2.091 178.211 176.117 0.005 0.000 1.080 150 I CA 0.240 61.536 61.300 -0.008 0.000 1.551 150 I CB -0.025 37.895 38.000 -0.133 0.000 2.242 150 I HN 0.209 nan 8.210 nan 0.000 0.724 151 K N 0.281 120.678 120.400 -0.005 0.000 2.113 151 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 151 K C 1.021 177.665 176.600 0.075 0.000 1.047 151 K CA 2.254 58.536 56.287 -0.008 0.000 0.928 151 K CB -0.337 32.146 32.500 -0.028 0.000 0.716 151 K HN 0.208 nan 8.250 nan 0.000 0.446 152 D N 0.062 120.569 120.400 0.179 0.000 2.349 152 D HA 0.042 4.681 4.640 -0.000 0.000 0.224 152 D C 0.017 176.517 176.300 0.334 0.000 1.029 152 D CA 0.277 54.424 54.000 0.245 0.000 0.879 152 D CB 0.121 41.069 40.800 0.248 0.000 0.906 152 D HN 0.332 nan 8.370 nan 0.000 0.528 153 M N 0.339 120.032 119.600 0.155 0.000 2.180 153 M HA 0.312 4.792 4.480 -0.000 0.000 0.358 153 M C 0.407 176.741 176.300 0.056 0.000 1.233 153 M CA -0.115 55.032 55.300 -0.254 0.000 1.114 153 M CB 1.315 33.374 32.600 -0.901 0.000 1.594 153 M HN -0.112 nan 8.290 nan 0.000 0.467 154 G N 3.017 111.796 108.800 -0.035 0.000 4.403 154 G HA2 0.564 4.524 3.960 -0.000 0.000 0.297 154 G HA3 0.564 4.524 3.960 -0.000 0.000 0.297 154 G C 0.005 174.654 174.900 -0.418 0.000 1.325 154 G CA 0.187 45.270 45.100 -0.028 0.000 1.378 154 G HN 1.142 nan 8.290 nan 0.000 0.595 155 G N 0.162 108.311 108.800 -1.085 0.000 2.408 155 G HA2 0.102 4.062 3.960 -0.000 0.000 0.682 155 G HA3 0.102 4.062 3.960 -0.000 0.000 0.682 155 G C -0.495 173.727 174.900 -1.130 0.000 1.303 155 G CA -1.208 42.933 45.100 -1.599 0.000 0.966 155 G HN 0.601 nan 8.290 nan 0.000 0.560 156 L N 2.439 123.141 121.223 -0.869 0.000 2.573 156 L HA 0.251 4.591 4.340 -0.000 0.000 0.290 156 L C -0.877 175.823 176.870 -0.283 0.000 1.247 156 L CA 0.188 54.760 54.840 -0.446 0.000 0.876 156 L CB -0.261 41.648 42.059 -0.249 0.000 1.123 156 L HN 0.539 nan 8.230 nan 0.000 0.505 157 P HA 0.063 nan 4.420 nan 0.000 0.271 157 P C -0.320 176.979 177.300 -0.001 0.000 1.218 157 P CA -0.412 62.653 63.100 -0.059 0.000 0.780 157 P CB 0.785 32.508 31.700 0.038 0.000 0.901 158 D N 0.809 121.230 120.400 0.035 0.000 2.149 158 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 158 D C 1.159 177.496 176.300 0.061 0.000 0.990 158 D CA 1.926 55.949 54.000 0.038 0.000 0.839 158 D CB -0.067 40.763 40.800 0.049 0.000 0.948 158 D HN 0.546 nan 8.370 nan 0.000 0.460 159 A N -1.337 121.535 122.820 0.087 0.000 4.208 159 A HA 0.774 5.094 4.320 -0.000 0.000 0.243 159 A C -1.472 176.204 177.584 0.153 0.000 0.946 159 A CA -0.488 51.627 52.037 0.130 0.000 0.652 159 A CB 0.885 19.945 19.000 0.100 0.000 1.617 159 A HN 0.134 nan 8.150 nan 0.000 0.824 160 L N -2.115 119.223 121.223 0.192 0.000 2.947 160 L HA 0.747 5.087 4.340 -0.000 0.000 0.267 160 L C -2.298 174.715 176.870 0.238 0.000 1.004 160 L CA -0.573 54.383 54.840 0.194 0.000 0.937 160 L CB 1.982 44.157 42.059 0.194 0.000 1.496 160 L HN 1.134 nan 8.230 nan 0.000 0.409 161 F N 3.593 123.501 119.950 -0.070 0.000 2.911 161 F HA 0.578 5.105 4.527 -0.000 0.000 0.349 161 F C -1.957 173.812 175.800 -0.052 0.000 1.222 161 F CA -0.425 57.485 58.000 -0.150 0.000 1.164 161 F CB 1.366 39.997 39.000 -0.614 0.000 1.454 161 F HN 0.392 nan 8.300 nan 0.000 0.616 162 V N 7.668 127.388 119.914 -0.324 0.000 2.769 162 V HA 0.465 4.585 4.120 -0.000 0.000 0.312 162 V C 0.485 176.423 176.094 -0.260 0.000 1.058 162 V CA -0.377 61.840 62.300 -0.138 0.000 0.952 162 V CB 1.815 33.592 31.823 -0.077 0.000 1.019 162 V HN 0.856 nan 8.190 nan 0.000 0.445 163 I N 3.293 123.859 120.570 -0.007 0.000 2.094 163 I HA 0.100 4.269 4.170 -0.000 0.000 0.234 163 I C 0.608 176.732 176.117 0.013 0.000 1.063 163 I CA 1.690 63.016 61.300 0.043 0.000 1.328 163 I CB 0.006 38.098 38.000 0.155 0.000 1.058 163 I HN 0.862 nan 8.210 nan 0.000 0.400 164 D N -1.085 119.348 120.400 0.055 0.000 2.696 164 D HA 0.552 5.192 4.640 -0.000 0.000 0.251 164 D C 0.589 176.922 176.300 0.055 0.000 1.188 164 D CA 0.230 54.264 54.000 0.058 0.000 0.876 164 D CB 1.836 42.698 40.800 0.104 0.000 1.334 164 D HN 0.301 nan 8.370 nan 0.000 0.540 165 A N 3.325 126.150 122.820 0.009 0.000 1.930 165 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 165 A C 1.726 179.338 177.584 0.048 0.000 1.175 165 A CA 1.678 53.711 52.037 -0.006 0.000 0.627 165 A CB -0.501 18.475 19.000 -0.041 0.000 0.815 165 A HN 0.711 nan 8.150 nan 0.000 0.443 166 D N -1.940 118.497 120.400 0.061 0.000 2.271 166 D HA -0.240 4.400 4.640 -0.000 0.000 0.207 166 D C 1.654 178.035 176.300 0.136 0.000 0.983 166 D CA 1.727 55.767 54.000 0.067 0.000 0.878 166 D CB -0.040 40.794 40.800 0.058 0.000 0.920 166 D HN 0.667 nan 8.370 nan 0.000 0.479 167 H N -0.696 118.422 119.070 0.081 0.000 2.506 167 H HA 0.233 4.789 4.556 -0.000 0.000 0.289 167 H C 0.788 176.250 175.328 0.224 0.000 1.009 167 H CA 0.608 56.738 56.048 0.136 0.000 1.303 167 H CB 0.381 30.204 29.762 0.102 0.000 1.453 167 H HN -0.055 nan 8.280 nan 0.000 0.526 168 E N 0.570 120.790 120.200 0.033 0.000 2.368 168 E HA -0.001 4.349 4.350 -0.000 0.000 0.188 168 E C 1.165 177.620 176.600 -0.242 0.000 1.061 168 E CA 0.267 56.568 56.400 -0.165 0.000 0.933 168 E CB -0.614 29.002 29.700 -0.141 0.000 1.091 168 E HN 0.822 nan 8.360 nan 0.000 0.458 169 H N -0.154 118.810 119.070 -0.177 0.000 2.297 169 H HA -0.223 4.333 4.556 -0.000 0.000 0.289 169 H C 1.747 176.947 175.328 -0.214 0.000 1.105 169 H CA 1.773 57.725 56.048 -0.159 0.000 1.219 169 H CB -0.292 29.410 29.762 -0.101 0.000 1.351 169 H HN 0.064 nan 8.280 nan 0.000 0.481 170 I N 1.593 121.633 120.570 -0.883 0.000 2.145 170 I HA -0.326 3.844 4.170 -0.000 0.000 0.244 170 I C 2.951 178.706 176.117 -0.604 0.000 1.075 170 I CA 1.507 62.450 61.300 -0.596 0.000 1.332 170 I CB -1.783 35.913 38.000 -0.508 0.000 1.033 170 I HN 0.614 nan 8.210 nan 0.000 0.410 171 A N 1.024 123.254 122.820 -0.984 0.000 1.865 171 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 171 A C 2.273 179.336 177.584 -0.869 0.000 1.191 171 A CA 1.916 52.910 52.037 -1.737 0.000 0.623 171 A CB -0.908 16.937 19.000 -1.926 0.000 0.826 171 A HN 0.315 nan 8.150 nan 0.000 0.444 172 I N 0.292 120.555 120.570 -0.510 0.000 2.118 172 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 172 I C 2.481 178.471 176.117 -0.212 0.000 1.070 172 I CA 2.080 63.212 61.300 -0.279 0.000 1.327 172 I CB -0.456 37.436 38.000 -0.179 0.000 1.034 172 I HN 0.300 nan 8.210 nan 0.000 0.405 173 K N 1.042 121.322 120.400 -0.199 0.000 2.009 173 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 173 K C 1.983 178.526 176.600 -0.095 0.000 1.049 173 K CA 1.969 58.184 56.287 -0.120 0.000 0.929 173 K CB -0.339 32.105 32.500 -0.093 0.000 0.714 173 K HN 0.451 nan 8.250 nan 0.000 0.440 174 E N 0.035 120.163 120.200 -0.121 0.000 2.160 174 E HA -0.197 4.152 4.350 -0.000 0.000 0.195 174 E C 1.916 178.526 176.600 0.016 0.000 0.991 174 E CA 1.050 57.446 56.400 -0.006 0.000 0.810 174 E CB -0.088 29.682 29.700 0.118 0.000 0.742 174 E HN 0.428 nan 8.360 nan 0.000 0.466 175 A N 2.576 125.368 122.820 -0.047 0.000 1.821 175 A HA -0.246 4.074 4.320 -0.000 0.000 0.215 175 A C 1.864 179.445 177.584 -0.004 0.000 1.214 175 A CA 1.864 53.900 52.037 -0.002 0.000 0.608 175 A CB -0.973 18.007 19.000 -0.032 0.000 0.862 175 A HN 0.356 nan 8.150 nan 0.000 0.448 176 N N 0.944 119.625 118.700 -0.031 0.000 2.258 176 N HA -0.223 4.517 4.740 -0.000 0.000 0.187 176 N C 1.310 176.811 175.510 -0.015 0.000 1.012 176 N CA 1.548 54.582 53.050 -0.026 0.000 0.870 176 N CB -0.671 37.789 38.487 -0.044 0.000 0.977 176 N HN 0.627 nan 8.380 nan 0.000 0.434 177 N N 0.664 119.357 118.700 -0.011 0.000 2.309 177 N HA -0.048 4.692 4.740 -0.000 0.000 0.182 177 N C 1.096 176.612 175.510 0.010 0.000 1.018 177 N CA 0.719 53.768 53.050 -0.000 0.000 0.876 177 N CB 0.034 38.524 38.487 0.005 0.000 0.972 177 N HN 0.375 nan 8.380 nan 0.000 0.434 178 L N -0.978 120.256 121.223 0.018 0.000 2.513 178 L HA 0.263 4.603 4.340 -0.000 0.000 0.222 178 L C 0.990 177.867 176.870 0.011 0.000 1.096 178 L CA 0.472 55.324 54.840 0.020 0.000 0.857 178 L CB 0.143 42.222 42.059 0.034 0.000 1.026 178 L HN 0.229 nan 8.230 nan 0.000 0.469 179 G N 1.351 110.157 108.800 0.010 0.000 2.288 179 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.205 179 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.205 179 G C -0.315 174.597 174.900 0.021 0.000 1.071 179 G CA -0.666 44.440 45.100 0.009 0.000 0.788 179 G HN 0.049 nan 8.290 nan 0.000 0.491 180 I N 0.372 120.959 120.570 0.027 0.000 2.362 180 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 180 I C -1.928 174.224 176.117 0.058 0.000 0.994 180 I CA -2.964 58.368 61.300 0.052 0.000 1.158 180 I CB 1.122 39.162 38.000 0.066 0.000 1.315 180 I HN -0.128 nan 8.210 nan 0.000 0.451 181 P HA 0.050 nan 4.420 nan 0.000 0.266 181 P C -0.616 176.712 177.300 0.047 0.000 1.193 181 P CA 0.124 63.265 63.100 0.068 0.000 0.770 181 P CB 0.620 32.447 31.700 0.213 0.000 0.836 182 V N 3.879 123.693 119.914 -0.168 0.000 2.540 182 V HA 0.448 4.568 4.120 -0.000 0.000 0.302 182 V C -0.606 175.296 176.094 -0.321 0.000 1.035 182 V CA -0.295 61.935 62.300 -0.115 0.000 0.873 182 V CB 1.186 32.947 31.823 -0.103 0.000 0.992 182 V HN 0.298 nan 8.190 nan 0.000 0.428 183 F N 3.159 123.096 119.950 -0.021 0.000 2.513 183 F HA 0.814 5.341 4.527 -0.000 0.000 0.358 183 F C 0.381 175.946 175.800 -0.391 0.000 1.118 183 F CA -0.487 57.482 58.000 -0.052 0.000 1.037 183 F CB 1.656 40.722 39.000 0.109 0.000 1.276 183 F HN 0.582 nan 8.300 nan 0.000 0.446 184 A N 2.979 125.719 122.820 -0.133 0.000 2.380 184 A HA 0.871 5.191 4.320 -0.000 0.000 0.315 184 A C -0.261 177.258 177.584 -0.107 0.000 1.101 184 A CA -0.662 51.243 52.037 -0.220 0.000 0.771 184 A CB 0.993 19.908 19.000 -0.141 0.000 1.287 184 A HN 0.706 nan 8.150 nan 0.000 0.436 185 I N 2.331 122.852 120.570 -0.083 0.000 3.261 185 I HA 0.152 4.322 4.170 -0.000 0.000 0.341 185 I C 0.211 176.331 176.117 0.005 0.000 1.355 185 I CA -0.402 60.907 61.300 0.016 0.000 1.070 185 I CB -0.093 37.974 38.000 0.112 0.000 1.742 185 I HN 0.443 nan 8.210 nan 0.000 0.498 186 V N -0.216 119.682 119.914 -0.027 0.000 2.843 186 V HA 0.290 4.409 4.120 -0.000 0.000 0.305 186 V C -0.071 176.027 176.094 0.006 0.000 1.065 186 V CA -0.260 62.036 62.300 -0.006 0.000 1.116 186 V CB 0.878 32.684 31.823 -0.028 0.000 0.968 186 V HN 0.518 nan 8.190 nan 0.000 0.487 187 D N 1.838 122.270 120.400 0.054 0.000 2.619 187 D HA 0.411 5.051 4.640 -0.000 0.000 0.241 187 D C 0.745 177.094 176.300 0.082 0.000 1.087 187 D CA 0.358 54.408 54.000 0.082 0.000 0.851 187 D CB 1.725 42.611 40.800 0.143 0.000 1.474 187 D HN 1.042 nan 8.370 nan 0.000 0.478 188 T N 1.437 116.044 114.554 0.088 0.000 12.282 188 T HA -0.425 3.925 4.350 -0.000 0.000 0.404 188 T C 0.861 175.615 174.700 0.091 0.000 1.460 188 T CA 1.793 63.941 62.100 0.079 0.000 2.303 188 T CB -2.366 66.507 68.868 0.009 0.000 2.746 188 T HN 0.771 nan 8.240 nan 0.000 0.738 189 N N 3.965 122.715 118.700 0.084 0.000 2.892 189 N HA 0.357 5.097 4.740 -0.000 0.000 0.300 189 N C -1.029 174.506 175.510 0.043 0.000 1.211 189 N CA 0.243 53.337 53.050 0.073 0.000 1.158 189 N CB -0.318 38.239 38.487 0.116 0.000 1.455 189 N HN 0.758 nan 8.380 nan 0.000 0.524 190 S N 0.055 115.770 115.700 0.026 0.000 2.542 190 S HA 0.095 4.565 4.470 -0.000 0.000 0.276 190 S C -1.620 172.977 174.600 -0.005 0.000 1.148 190 S CA -1.032 57.174 58.200 0.010 0.000 0.886 190 S CB 1.929 65.139 63.200 0.017 0.000 1.109 190 S HN 0.429 nan 8.310 nan 0.000 0.458 191 D N 3.255 123.643 120.400 -0.020 0.000 2.365 191 D HA 0.239 4.879 4.640 -0.000 0.000 0.237 191 D C -1.325 174.956 176.300 -0.032 0.000 1.190 191 D CA -1.794 52.190 54.000 -0.026 0.000 0.867 191 D CB 1.244 42.023 40.800 -0.035 0.000 1.050 191 D HN 0.164 nan 8.370 nan 0.000 0.491 192 P HA -0.038 nan 4.420 nan 0.000 0.224 192 P C 0.610 177.875 177.300 -0.058 0.000 1.157 192 P CA 0.334 63.401 63.100 -0.055 0.000 0.799 192 P CB 0.589 32.260 31.700 -0.048 0.000 0.809 193 D N 0.667 121.044 120.400 -0.038 0.000 2.271 193 D HA -0.111 4.529 4.640 -0.000 0.000 0.207 193 D C 2.012 178.275 176.300 -0.061 0.000 0.983 193 D CA 1.480 55.453 54.000 -0.045 0.000 0.878 193 D CB -0.633 40.147 40.800 -0.034 0.000 0.920 193 D HN 0.308 nan 8.370 nan 0.000 0.479 194 G N 0.131 108.894 108.800 -0.062 0.000 2.920 194 G HA2 0.142 4.101 3.960 -0.000 0.000 0.208 194 G HA3 0.142 4.101 3.960 -0.000 0.000 0.208 194 G C 0.529 175.376 174.900 -0.088 0.000 1.159 194 G CA 0.001 45.059 45.100 -0.069 0.000 0.784 194 G HN 0.104 nan 8.290 nan 0.000 0.535 195 V N 1.092 120.946 119.914 -0.101 0.000 2.540 195 V HA 0.227 4.347 4.120 -0.000 0.000 0.302 195 V C -0.074 175.923 176.094 -0.163 0.000 1.035 195 V CA -0.664 61.560 62.300 -0.126 0.000 0.873 195 V CB 2.012 33.765 31.823 -0.118 0.000 0.992 195 V HN 0.344 nan 8.190 nan 0.000 0.428 196 D N 1.978 122.254 120.400 -0.206 0.000 2.348 196 D HA 0.047 4.687 4.640 -0.000 0.000 0.211 196 D C -0.067 175.912 176.300 -0.535 0.000 0.998 196 D CA 0.670 54.483 54.000 -0.313 0.000 0.873 196 D CB 0.057 40.695 40.800 -0.269 0.000 0.925 196 D HN 0.365 nan 8.370 nan 0.000 0.524 197 F N 1.032 120.785 119.950 -0.329 0.000 2.769 197 F HA 0.264 4.791 4.527 -0.000 0.000 0.358 197 F C -0.575 175.141 175.800 -0.140 0.000 1.285 197 F CA -1.164 56.685 58.000 -0.253 0.000 1.199 197 F CB 1.295 40.012 39.000 -0.471 0.000 1.558 197 F HN -0.293 nan 8.300 nan 0.000 0.583 198 V N 3.726 123.613 119.914 -0.045 0.000 2.614 198 V HA 0.274 4.394 4.120 -0.000 0.000 0.291 198 V C 0.402 176.447 176.094 -0.083 0.000 1.049 198 V CA -0.283 61.951 62.300 -0.110 0.000 1.038 198 V CB 1.178 32.843 31.823 -0.264 0.000 0.980 198 V HN 0.406 nan 8.190 nan 0.000 0.481 199 I N 5.140 125.670 120.570 -0.067 0.000 2.698 199 I HA 0.303 4.473 4.170 -0.000 0.000 0.276 199 I C -2.476 173.551 176.117 -0.150 0.000 1.166 199 I CA -1.777 59.487 61.300 -0.060 0.000 1.101 199 I CB 1.541 39.657 38.000 0.193 0.000 1.305 199 I HN 0.419 nan 8.210 nan 0.000 0.526 200 P HA 0.115 nan 4.420 nan 0.000 0.257 200 P C 0.123 177.391 177.300 -0.054 0.000 1.189 200 P CA 0.826 63.825 63.100 -0.168 0.000 0.780 200 P CB 0.874 32.444 31.700 -0.216 0.000 0.772 201 G N 2.517 111.338 108.800 0.035 0.000 2.667 201 G HA2 0.173 4.133 3.960 -0.000 0.000 0.294 201 G HA3 0.173 4.133 3.960 -0.000 0.000 0.294 201 G C -1.062 173.944 174.900 0.175 0.000 1.467 201 G CA -0.981 44.211 45.100 0.153 0.000 0.852 201 G HN 0.477 nan 8.290 nan 0.000 0.521 202 N N 0.273 119.148 118.700 0.292 0.000 2.132 202 N HA -0.047 4.693 4.740 -0.000 0.000 0.280 202 N C 1.494 177.071 175.510 0.112 0.000 1.318 202 N CA 0.824 53.967 53.050 0.154 0.000 0.822 202 N CB 0.728 39.218 38.487 0.005 0.000 1.058 202 N HN 0.567 nan 8.380 nan 0.000 0.489 203 D N 1.532 122.027 120.400 0.158 0.000 2.384 203 D HA -0.111 4.529 4.640 -0.000 0.000 0.222 203 D C 0.213 176.567 176.300 0.090 0.000 0.976 203 D CA 1.186 55.264 54.000 0.130 0.000 0.915 203 D CB 0.181 41.078 40.800 0.161 0.000 0.896 203 D HN 0.687 nan 8.370 nan 0.000 0.523 204 D N -0.870 119.553 120.400 0.037 0.000 3.208 204 D HA 0.513 5.153 4.640 -0.000 0.000 0.138 204 D C -1.012 175.266 176.300 -0.037 0.000 1.289 204 D CA 0.886 54.887 54.000 0.003 0.000 1.530 204 D CB 0.163 40.952 40.800 -0.018 0.000 1.601 204 D HN 0.157 nan 8.370 nan 0.000 0.238 205 A N 0.381 123.144 122.820 -0.095 0.000 1.822 205 A HA -0.149 4.171 4.320 -0.000 0.000 0.430 205 A C 1.244 178.806 177.584 -0.037 0.000 0.670 205 A CA 0.451 52.428 52.037 -0.100 0.000 0.445 205 A CB -1.322 17.593 19.000 -0.142 0.000 2.517 205 A HN 0.484 nan 8.150 nan 0.000 0.345 206 I N 1.499 122.055 120.570 -0.024 0.000 2.182 206 I HA -0.297 3.872 4.170 -0.000 0.000 0.248 206 I C 2.357 178.477 176.117 0.005 0.000 1.073 206 I CA 2.694 63.993 61.300 -0.002 0.000 1.335 206 I CB -1.010 36.991 38.000 0.002 0.000 1.031 206 I HN 0.850 nan 8.210 nan 0.000 0.420 207 R N 0.822 121.322 120.500 0.000 0.000 2.064 207 R HA 0.178 4.518 4.340 -0.000 0.000 0.221 207 R C 2.390 178.697 176.300 0.010 0.000 1.136 207 R CA 1.437 57.543 56.100 0.009 0.000 0.980 207 R CB -0.895 29.414 30.300 0.016 0.000 0.876 207 R HN 0.298 nan 8.270 nan 0.000 0.437 208 A N 0.425 123.244 122.820 -0.002 0.000 1.971 208 A HA -0.221 4.099 4.320 -0.000 0.000 0.222 208 A C 2.144 179.750 177.584 0.035 0.000 1.182 208 A CA 2.371 54.395 52.037 -0.023 0.000 0.649 208 A CB -1.111 17.876 19.000 -0.021 0.000 0.818 208 A HN 0.247 nan 8.150 nan 0.000 0.458 209 V N -1.885 118.062 119.914 0.056 0.000 2.239 209 V HA -0.175 3.945 4.120 -0.000 0.000 0.242 209 V C 2.550 178.711 176.094 0.111 0.000 1.038 209 V CA 2.432 64.794 62.300 0.104 0.000 1.002 209 V CB -2.220 29.654 31.823 0.085 0.000 0.641 209 V HN 0.632 nan 8.190 nan 0.000 0.449 210 T N -0.699 113.893 114.554 0.064 0.000 2.803 210 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 210 T C 2.004 176.732 174.700 0.046 0.000 1.052 210 T CA 1.707 63.832 62.100 0.041 0.000 1.136 210 T CB -0.586 68.290 68.868 0.014 0.000 0.864 210 T HN 0.303 nan 8.240 nan 0.000 0.467 211 L N -0.065 121.189 121.223 0.053 0.000 1.921 211 L HA -0.111 4.229 4.340 -0.000 0.000 0.219 211 L C 2.423 179.365 176.870 0.119 0.000 1.081 211 L CA 2.152 57.020 54.840 0.048 0.000 0.771 211 L CB -1.327 40.739 42.059 0.010 0.000 0.888 211 L HN 0.224 nan 8.230 nan 0.000 0.433 212 Y N 0.336 120.628 120.300 -0.013 0.000 2.403 212 Y HA -0.205 4.345 4.550 -0.000 0.000 0.291 212 Y C 2.633 178.569 175.900 0.059 0.000 1.143 212 Y CA 0.807 58.925 58.100 0.030 0.000 1.257 212 Y CB -0.446 38.102 38.460 0.146 0.000 0.984 212 Y HN 0.204 nan 8.280 nan 0.000 0.550 213 L N -1.312 120.019 121.223 0.180 0.000 1.943 213 L HA -0.246 4.094 4.340 -0.000 0.000 0.215 213 L C 2.584 179.434 176.870 -0.033 0.000 1.074 213 L CA 1.833 56.739 54.840 0.109 0.000 0.759 213 L CB -1.115 40.999 42.059 0.092 0.000 0.888 213 L HN 0.273 nan 8.230 nan 0.000 0.433 214 G N -1.597 107.173 108.800 -0.050 0.000 2.448 214 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 214 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 214 G C 1.663 176.500 174.900 -0.104 0.000 1.135 214 G CA 0.657 45.700 45.100 -0.095 0.000 0.784 214 G HN 0.515 nan 8.290 nan 0.000 0.543 215 A N 0.740 123.513 122.820 -0.078 0.000 1.908 215 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 215 A C 2.686 180.148 177.584 -0.204 0.000 1.181 215 A CA 2.597 54.581 52.037 -0.090 0.000 0.627 215 A CB -0.773 18.244 19.000 0.027 0.000 0.818 215 A HN 0.882 nan 8.150 nan 0.000 0.445 216 V N -2.898 116.799 119.914 -0.363 0.000 2.591 216 V HA 0.150 4.270 4.120 -0.000 0.000 0.249 216 V C 2.492 178.384 176.094 -0.336 0.000 1.053 216 V CA 1.421 63.412 62.300 -0.515 0.000 1.068 216 V CB -1.282 29.954 31.823 -0.979 0.000 0.689 216 V HN 0.499 nan 8.190 nan 0.000 0.462 217 A N 0.914 123.607 122.820 -0.212 0.000 1.978 217 A HA 0.014 4.334 4.320 -0.000 0.000 0.220 217 A C 2.468 179.972 177.584 -0.134 0.000 1.170 217 A CA 2.354 54.319 52.037 -0.121 0.000 0.636 217 A CB -1.004 17.893 19.000 -0.171 0.000 0.810 217 A HN 0.981 nan 8.150 nan 0.000 0.448 218 A N 0.109 122.845 122.820 -0.141 0.000 1.842 218 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 218 A C 2.374 179.891 177.584 -0.112 0.000 1.206 218 A CA 2.822 54.791 52.037 -0.114 0.000 0.630 218 A CB -1.730 17.209 19.000 -0.102 0.000 0.839 218 A HN 0.919 nan 8.150 nan 0.000 0.447 219 T N -2.433 112.044 114.554 -0.129 0.000 3.118 219 T HA 0.019 4.369 4.350 -0.000 0.000 0.269 219 T C 1.265 175.887 174.700 -0.130 0.000 1.166 219 T CA 1.322 63.349 62.100 -0.123 0.000 1.073 219 T CB -0.262 68.523 68.868 -0.137 0.000 0.884 219 T HN 0.117 nan 8.240 nan 0.000 0.550 220 V N 1.235 121.069 119.914 -0.132 0.000 2.922 220 V HA 0.148 4.268 4.120 -0.000 0.000 0.242 220 V C 2.653 178.701 176.094 -0.078 0.000 1.094 220 V CA 0.994 63.230 62.300 -0.108 0.000 1.106 220 V CB 0.006 31.777 31.823 -0.086 0.000 0.799 220 V HN 0.574 nan 8.190 nan 0.000 0.474 221 R N 0.438 120.888 120.500 -0.085 0.000 2.121 221 R HA 0.187 4.527 4.340 -0.000 0.000 0.206 221 R C 1.670 177.925 176.300 -0.074 0.000 1.094 221 R CA 0.554 56.604 56.100 -0.083 0.000 1.055 221 R CB -0.332 29.907 30.300 -0.102 0.000 0.964 221 R HN 0.321 nan 8.270 nan 0.000 0.473 222 E N 1.039 121.193 120.200 -0.076 0.000 2.385 222 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 222 E C 1.634 178.199 176.600 -0.059 0.000 1.013 222 E CA 0.936 57.297 56.400 -0.065 0.000 0.866 222 E CB 0.456 30.117 29.700 -0.065 0.000 0.832 222 E HN 0.622 nan 8.360 nan 0.000 0.500 223 G N 1.650 110.410 108.800 -0.067 0.000 2.920 223 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.208 223 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.208 223 G C 0.836 175.704 174.900 -0.052 0.000 1.159 223 G CA -0.374 44.688 45.100 -0.062 0.000 0.784 223 G HN 0.031 nan 8.290 nan 0.000 0.535 224 R N 1.651 122.122 120.500 -0.050 0.000 3.268 224 R HA 0.402 4.741 4.340 -0.000 0.000 0.217 224 R C 0.137 176.417 176.300 -0.033 0.000 1.568 224 R CA 0.013 56.089 56.100 -0.040 0.000 1.322 224 R CB -0.272 30.005 30.300 -0.039 0.000 1.280 224 R HN 0.160 nan 8.270 nan 0.000 0.667 225 S N 0.000 115.683 115.700 -0.029 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 225 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517