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 1ghf_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRESQDIS NSLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGTGTD YSLTISNLEQ EDFATYFcQQ GNTLPYTFGG DATA SEQUENCE GTKLEIKRAD AAQTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.310 176.300 0.017 0.000 2.045 1 D CA 0.000 54.008 54.000 0.014 0.000 0.868 1 D CB 0.000 40.811 40.800 0.019 0.000 0.688 2 I N 1.398 121.980 120.570 0.020 0.000 2.497 2 I HA 0.288 4.458 4.170 0.000 0.000 0.284 2 I C -1.065 175.067 176.117 0.025 0.000 1.060 2 I CA -0.412 60.900 61.300 0.020 0.000 1.071 2 I CB 1.640 39.649 38.000 0.014 0.000 1.216 2 I HN 0.198 nan 8.210 nan 0.000 0.442 3 Q N 6.243 126.062 119.800 0.031 0.000 2.226 3 Q HA 0.657 4.997 4.340 0.000 0.000 0.256 3 Q C -0.933 175.090 176.000 0.038 0.000 0.962 3 Q CA -0.657 55.170 55.803 0.040 0.000 0.887 3 Q CB 1.917 30.682 28.738 0.046 0.000 1.282 3 Q HN 0.368 nan 8.270 nan 0.000 0.449 4 M N 1.454 121.083 119.600 0.047 0.000 2.167 4 M HA 0.434 4.914 4.480 0.000 0.000 0.333 4 M C -0.947 175.395 176.300 0.070 0.000 1.030 4 M CA -0.363 54.962 55.300 0.042 0.000 0.963 4 M CB 1.251 33.865 32.600 0.024 0.000 1.589 4 M HN 0.553 nan 8.290 nan 0.000 0.431 5 T N 3.348 117.946 114.554 0.073 0.000 2.812 5 T HA 0.479 4.829 4.350 0.000 0.000 0.282 5 T C -0.184 174.576 174.700 0.100 0.000 0.990 5 T CA -0.659 61.491 62.100 0.084 0.000 0.960 5 T CB 1.582 70.493 68.868 0.071 0.000 0.948 5 T HN 0.482 nan 8.240 nan 0.000 0.438 6 Q N 1.644 121.513 119.800 0.114 0.000 2.278 6 Q HA 0.268 4.608 4.340 0.000 0.000 0.257 6 Q C 1.526 177.590 176.000 0.107 0.000 0.928 6 Q CA -0.557 55.328 55.803 0.136 0.000 0.932 6 Q CB 1.450 30.286 28.738 0.163 0.000 1.221 6 Q HN 0.921 nan 8.270 nan 0.000 0.434 7 T N -0.954 113.661 114.554 0.102 0.000 2.649 7 T HA -0.210 4.140 4.350 0.000 0.000 0.268 7 T C 0.984 175.720 174.700 0.060 0.000 1.036 7 T CA 1.834 63.978 62.100 0.074 0.000 1.157 7 T CB -0.475 68.432 68.868 0.066 0.000 0.861 7 T HN 0.703 nan 8.240 nan 0.000 0.445 8 T N -0.665 113.928 114.554 0.064 0.000 2.876 8 T HA 0.655 5.005 4.350 0.000 0.000 0.289 8 T C 1.060 175.794 174.700 0.058 0.000 1.014 8 T CA -0.313 61.818 62.100 0.051 0.000 0.986 8 T CB 2.252 71.146 68.868 0.043 0.000 1.021 8 T HN 0.250 nan 8.240 nan 0.000 0.458 9 S N 1.725 117.453 115.700 0.046 0.000 2.377 9 S HA 0.146 4.616 4.470 0.000 0.000 0.223 9 S C 0.992 175.618 174.600 0.044 0.000 1.030 9 S CA 0.329 58.557 58.200 0.047 0.000 0.970 9 S CB -0.201 63.020 63.200 0.035 0.000 0.830 9 S HN 0.819 nan 8.310 nan 0.000 0.473 10 S N -0.314 115.409 115.700 0.038 0.000 2.566 10 S HA 0.776 5.246 4.470 0.000 0.000 0.298 10 S C -1.323 173.312 174.600 0.057 0.000 1.083 10 S CA -0.868 57.361 58.200 0.049 0.000 0.978 10 S CB 1.449 64.668 63.200 0.031 0.000 1.073 10 S HN 0.479 nan 8.310 nan 0.000 0.491 11 L N 2.773 124.046 121.223 0.084 0.000 2.482 11 L HA 0.624 4.964 4.340 0.000 0.000 0.263 11 L C -1.093 175.860 176.870 0.138 0.000 0.957 11 L CA -0.328 54.564 54.840 0.087 0.000 0.836 11 L CB 2.324 44.419 42.059 0.060 0.000 1.324 11 L HN 0.825 nan 8.230 nan 0.000 0.406 12 S N 2.992 118.774 115.700 0.137 0.000 2.640 12 S HA 0.926 5.396 4.470 0.000 0.000 0.320 12 S C -0.600 174.103 174.600 0.171 0.000 1.097 12 S CA -0.389 57.924 58.200 0.189 0.000 1.092 12 S CB 1.798 65.124 63.200 0.210 0.000 0.988 12 S HN 0.785 nan 8.310 nan 0.000 0.470 13 A N 2.855 125.813 122.820 0.231 0.000 2.483 13 A HA 0.966 5.286 4.320 0.000 0.000 0.286 13 A C -0.186 177.537 177.584 0.232 0.000 1.207 13 A CA -0.918 51.231 52.037 0.187 0.000 0.764 13 A CB 1.236 20.319 19.000 0.138 0.000 1.341 13 A HN 0.806 nan 8.150 nan 0.000 0.428 14 S N -0.759 115.042 115.700 0.168 0.000 2.718 14 S HA 0.639 5.109 4.470 0.000 0.000 0.300 14 S C -0.108 174.619 174.600 0.213 0.000 1.117 14 S CA -0.594 57.684 58.200 0.130 0.000 1.002 14 S CB 0.913 64.138 63.200 0.042 0.000 1.092 14 S HN 0.583 nan 8.310 nan 0.000 0.542 15 L N 1.283 122.602 121.223 0.160 0.000 2.483 15 L HA 0.334 4.674 4.340 0.000 0.000 0.275 15 L C 1.647 178.572 176.870 0.091 0.000 1.220 15 L CA 1.058 56.008 54.840 0.183 0.000 0.833 15 L CB -0.093 42.034 42.059 0.113 0.000 1.102 15 L HN 1.086 nan 8.230 nan 0.000 0.490 16 G N 0.971 109.810 108.800 0.065 0.000 2.353 16 G HA2 -0.309 3.651 3.960 0.000 0.000 0.258 16 G HA3 -0.309 3.651 3.960 0.000 0.000 0.258 16 G C 0.311 175.208 174.900 -0.005 0.000 1.013 16 G CA 0.390 45.500 45.100 0.017 0.000 0.622 16 G HN 0.643 nan 8.290 nan 0.000 0.535 17 D N -0.067 120.340 120.400 0.012 0.000 2.349 17 D HA 0.494 5.134 4.640 0.000 0.000 0.239 17 D C 0.976 177.237 176.300 -0.065 0.000 1.315 17 D CA 0.336 54.329 54.000 -0.012 0.000 0.937 17 D CB 0.282 41.095 40.800 0.022 0.000 1.133 17 D HN 0.586 nan 8.370 nan 0.000 0.489 18 R N -0.116 120.339 120.500 -0.076 0.000 2.575 18 R HA 0.656 4.996 4.340 0.000 0.000 0.293 18 R C -2.034 174.194 176.300 -0.120 0.000 0.983 18 R CA -0.700 55.327 56.100 -0.121 0.000 0.887 18 R CB 1.412 31.648 30.300 -0.106 0.000 1.184 18 R HN 0.242 nan 8.270 nan 0.000 0.445 19 V N 2.555 122.365 119.914 -0.173 0.000 3.049 19 V HA 0.565 4.685 4.120 0.000 0.000 0.309 19 V C -1.179 174.790 176.094 -0.207 0.000 1.148 19 V CA -0.390 61.813 62.300 -0.162 0.000 0.990 19 V CB 2.908 34.636 31.823 -0.159 0.000 1.039 19 V HN 0.935 nan 8.190 nan 0.000 0.430 20 T N 6.067 120.521 114.554 -0.166 0.000 2.824 20 T HA 0.617 4.967 4.350 0.000 0.000 0.282 20 T C -0.945 173.663 174.700 -0.154 0.000 0.993 20 T CA -0.266 61.724 62.100 -0.183 0.000 0.967 20 T CB 1.008 69.798 68.868 -0.130 0.000 0.960 20 T HN 0.378 nan 8.240 nan 0.000 0.441 21 I N 3.147 123.590 120.570 -0.213 0.000 2.377 21 I HA 0.469 4.639 4.170 0.000 0.000 0.293 21 I C 0.618 176.751 176.117 0.028 0.000 0.987 21 I CA -0.757 60.476 61.300 -0.112 0.000 1.185 21 I CB 1.435 39.321 38.000 -0.191 0.000 1.341 21 I HN 0.574 nan 8.210 nan 0.000 0.455 22 S N 4.168 119.964 115.700 0.160 0.000 2.718 22 S HA 0.703 5.173 4.470 0.000 0.000 0.300 22 S C -0.456 174.365 174.600 0.368 0.000 1.117 22 S CA -0.703 57.647 58.200 0.250 0.000 1.002 22 S CB 2.424 65.707 63.200 0.139 0.000 1.092 22 S HN 0.803 nan 8.310 nan 0.000 0.542 23 c N 2.667 121.466 118.600 0.332 0.000 2.924 23 c HA 0.579 5.149 4.570 0.000 0.000 0.400 23 c C -1.243 172.971 174.090 0.206 0.000 1.032 23 c CA -0.622 55.841 56.329 0.223 0.000 1.236 23 c CB 0.149 42.708 42.510 0.083 0.000 1.660 23 c HN 1.070 nan 8.230 nan 0.000 0.510 24 R N 4.103 124.691 120.500 0.146 0.000 2.637 24 R HA 0.777 5.117 4.340 0.000 0.000 0.291 24 R C -0.808 175.556 176.300 0.106 0.000 0.963 24 R CA -0.288 55.898 56.100 0.144 0.000 0.901 24 R CB 1.659 32.020 30.300 0.102 0.000 1.160 24 R HN 0.831 nan 8.270 nan 0.000 0.457 25 E N 0.964 121.233 120.200 0.115 0.000 2.250 25 E HA 0.155 4.505 4.350 0.000 0.000 0.269 25 E C 0.458 177.096 176.600 0.063 0.000 1.018 25 E CA -0.644 55.798 56.400 0.069 0.000 0.873 25 E CB 1.505 31.240 29.700 0.059 0.000 1.134 25 E HN 0.765 nan 8.360 nan 0.000 0.403 26 S N 1.074 116.801 115.700 0.045 0.000 2.515 26 S HA -0.131 4.339 4.470 0.000 0.000 0.231 26 S C 0.428 175.051 174.600 0.038 0.000 0.987 26 S CA 0.388 58.611 58.200 0.039 0.000 0.936 26 S CB -0.399 62.820 63.200 0.032 0.000 0.766 26 S HN 0.577 nan 8.310 nan 0.000 0.528 27 Q N -0.636 119.189 119.800 0.042 0.000 2.647 27 Q HA 0.287 4.627 4.340 0.000 0.000 0.283 27 Q C -2.116 173.914 176.000 0.050 0.000 0.943 27 Q CA -0.994 54.833 55.803 0.040 0.000 0.813 27 Q CB 0.066 28.821 28.738 0.028 0.000 1.477 27 Q HN -0.019 nan 8.270 nan 0.000 0.393 28 D N 1.660 122.091 120.400 0.051 0.000 2.661 28 D HA -0.045 4.595 4.640 0.000 0.000 0.244 28 D C 0.143 176.475 176.300 0.054 0.000 1.196 28 D CA 0.452 54.490 54.000 0.063 0.000 0.881 28 D CB 0.463 41.290 40.800 0.046 0.000 1.141 28 D HN 0.500 nan 8.370 nan 0.000 0.530 29 I N 3.004 123.616 120.570 0.071 0.000 3.856 29 I HA -0.011 4.159 4.170 0.000 0.000 0.333 29 I C 1.425 177.556 176.117 0.023 0.000 1.525 29 I CA 0.043 61.356 61.300 0.020 0.000 1.173 29 I CB -1.605 36.371 38.000 -0.039 0.000 1.175 29 I HN 0.565 nan 8.210 nan 0.000 0.424 30 S N 2.438 118.173 115.700 0.058 0.000 4.050 30 S HA -0.333 4.137 4.470 0.000 0.000 0.602 30 S C 0.980 175.632 174.600 0.088 0.000 2.030 30 S CA 2.041 60.273 58.200 0.053 0.000 4.208 30 S CB -0.756 62.447 63.200 0.004 0.000 0.290 30 S HN 0.589 nan 8.310 nan 0.000 0.615 31 N N 0.828 119.548 118.700 0.033 0.000 2.351 31 N HA 0.272 5.012 4.740 0.000 0.000 0.254 31 N C -0.909 174.588 175.510 -0.022 0.000 1.241 31 N CA 0.347 53.433 53.050 0.060 0.000 0.883 31 N CB 0.546 39.097 38.487 0.107 0.000 1.202 31 N HN 0.394 nan 8.380 nan 0.000 0.512 32 S N 1.427 117.088 115.700 -0.065 0.000 4.069 32 S HA 0.148 4.618 4.470 0.000 0.000 0.192 32 S C -0.071 174.431 174.600 -0.164 0.000 1.441 32 S CA -0.083 58.105 58.200 -0.021 0.000 0.994 32 S CB -0.062 63.122 63.200 -0.027 0.000 1.456 32 S HN 0.278 nan 8.310 nan 0.000 0.458 33 L N 3.195 124.267 121.223 -0.252 0.000 2.356 33 L HA 0.571 4.911 4.340 0.000 0.000 0.277 33 L C -1.124 175.539 176.870 -0.346 0.000 0.996 33 L CA -0.196 54.374 54.840 -0.450 0.000 0.822 33 L CB 1.284 42.832 42.059 -0.851 0.000 1.256 33 L HN 0.254 nan 8.230 nan 0.000 0.413 34 N N 3.909 122.348 118.700 -0.434 0.000 2.362 34 N HA 0.475 5.215 4.740 0.000 0.000 0.299 34 N C -1.583 173.541 175.510 -0.643 0.000 1.170 34 N CA -0.258 52.532 53.050 -0.433 0.000 0.825 34 N CB 1.795 40.013 38.487 -0.448 0.000 1.299 34 N HN 0.492 nan 8.380 nan 0.000 0.502 35 W N 0.607 121.648 121.300 -0.432 0.000 2.702 35 W HA 0.494 5.154 4.660 0.000 0.000 0.331 35 W C -0.750 175.515 176.519 -0.423 0.000 1.049 35 W CA -0.446 56.749 57.345 -0.249 0.000 1.230 35 W CB 0.974 30.413 29.460 -0.036 0.000 1.408 35 W HN 0.394 nan 8.180 nan 0.000 0.492 36 Y N 0.443 121.019 120.300 0.460 0.000 2.605 36 Y HA 0.459 5.009 4.550 0.000 0.000 0.343 36 Y C -0.343 175.771 175.900 0.358 0.000 1.036 36 Y CA -1.539 56.764 58.100 0.337 0.000 1.065 36 Y CB 2.058 40.690 38.460 0.287 0.000 1.288 36 Y HN 0.309 nan 8.280 nan 0.000 0.481 37 Q N 1.868 121.890 119.800 0.370 0.000 2.321 37 Q HA 0.412 4.753 4.340 0.000 0.000 0.270 37 Q C -1.681 174.377 176.000 0.097 0.000 1.032 37 Q CA -0.926 54.932 55.803 0.090 0.000 0.784 37 Q CB 2.225 30.942 28.738 -0.034 0.000 1.264 37 Q HN 0.795 nan 8.270 nan 0.000 0.448 38 Q N 3.033 122.867 119.800 0.057 0.000 2.282 38 Q HA 0.431 4.771 4.340 0.000 0.000 0.260 38 Q C -1.454 174.540 176.000 -0.011 0.000 0.964 38 Q CA -0.480 55.389 55.803 0.111 0.000 0.880 38 Q CB 1.661 30.603 28.738 0.340 0.000 1.286 38 Q HN 0.476 nan 8.270 nan 0.000 0.445 39 K N 3.593 124.001 120.400 0.013 0.000 2.281 39 K HA 0.348 4.668 4.320 0.000 0.000 0.242 39 K C -2.057 174.561 176.600 0.029 0.000 0.971 39 K CA -2.360 53.932 56.287 0.008 0.000 0.834 39 K CB 1.628 34.137 32.500 0.015 0.000 1.181 39 K HN 0.410 nan 8.250 nan 0.000 0.435 40 P HA -0.208 nan 4.420 nan 0.000 0.222 40 P C 0.024 177.345 177.300 0.036 0.000 1.139 40 P CA 1.359 64.485 63.100 0.043 0.000 0.790 40 P CB 0.106 31.833 31.700 0.046 0.000 0.757 41 D N -2.843 117.574 120.400 0.029 0.000 2.388 41 D HA 0.138 4.778 4.640 0.000 0.000 0.221 41 D C 1.449 177.759 176.300 0.017 0.000 1.133 41 D CA 0.230 54.243 54.000 0.022 0.000 0.831 41 D CB -0.605 40.206 40.800 0.019 0.000 0.962 41 D HN 0.194 nan 8.370 nan 0.000 0.502 42 G N 0.850 109.662 108.800 0.021 0.000 2.320 42 G HA2 -0.329 3.631 3.960 0.000 0.000 0.242 42 G HA3 -0.329 3.631 3.960 0.000 0.000 0.242 42 G C 0.645 175.546 174.900 0.002 0.000 1.033 42 G CA 0.508 45.614 45.100 0.010 0.000 0.620 42 G HN 0.748 nan 8.290 nan 0.000 0.517 43 T N -0.102 114.456 114.554 0.007 0.000 2.946 43 T HA 0.506 4.856 4.350 0.000 0.000 0.311 43 T C 0.403 175.111 174.700 0.014 0.000 1.063 43 T CA 0.230 62.332 62.100 0.004 0.000 1.139 43 T CB 2.266 71.141 68.868 0.012 0.000 0.994 43 T HN 1.010 nan 8.240 nan 0.000 0.547 44 V N 2.014 121.931 119.914 0.004 0.000 3.103 44 V HA 0.814 4.934 4.120 0.000 0.000 0.318 44 V C -0.028 176.102 176.094 0.060 0.000 1.114 44 V CA -1.073 61.244 62.300 0.029 0.000 1.020 44 V CB 1.992 33.786 31.823 -0.048 0.000 1.085 44 V HN 1.100 nan 8.190 nan 0.000 0.446 45 K N 1.720 122.202 120.400 0.137 0.000 2.561 45 K HA 0.376 4.696 4.320 0.000 0.000 0.254 45 K C -1.791 174.986 176.600 0.295 0.000 0.942 45 K CA -0.655 55.730 56.287 0.164 0.000 0.818 45 K CB 2.399 34.963 32.500 0.106 0.000 1.306 45 K HN 0.662 nan 8.250 nan 0.000 0.435 46 L N 6.196 127.582 121.223 0.272 0.000 2.455 46 L HA 0.071 4.411 4.340 0.000 0.000 0.272 46 L C 0.563 177.473 176.870 0.065 0.000 1.174 46 L CA 0.183 55.121 54.840 0.163 0.000 0.869 46 L CB 0.555 42.477 42.059 -0.228 0.000 1.130 46 L HN 0.794 nan 8.230 nan 0.000 0.474 47 L N 5.200 126.423 121.223 0.000 0.000 2.453 47 L HA 0.245 4.585 4.340 0.000 0.000 0.190 47 L C -0.185 176.721 176.870 0.060 0.000 1.093 47 L CA 0.304 55.147 54.840 0.004 0.000 0.834 47 L CB 0.424 42.475 42.059 -0.013 0.000 1.090 47 L HN 0.472 nan 8.230 nan 0.000 0.489 48 I N -1.087 119.524 120.570 0.070 0.000 2.647 48 I HA 0.277 4.447 4.170 0.000 0.000 0.295 48 I C -0.971 175.155 176.117 0.016 0.000 1.078 48 I CA -0.589 60.746 61.300 0.057 0.000 1.048 48 I CB 2.043 40.127 38.000 0.139 0.000 1.239 48 I HN -0.028 nan 8.210 nan 0.000 0.421 49 Y N 3.072 123.304 120.300 -0.114 0.000 2.659 49 Y HA 0.615 5.165 4.550 0.000 0.000 0.333 49 Y C -0.605 175.234 175.900 -0.101 0.000 1.064 49 Y CA -1.917 56.033 58.100 -0.251 0.000 1.141 49 Y CB 0.106 38.286 38.460 -0.467 0.000 1.316 49 Y HN 0.450 nan 8.280 nan 0.000 0.509 50 Y N 0.832 121.155 120.300 0.038 0.000 3.007 50 Y HA -0.278 4.272 4.550 0.000 0.000 0.212 50 Y C 1.207 177.074 175.900 -0.056 0.000 1.180 50 Y CA 0.865 58.953 58.100 -0.020 0.000 1.076 50 Y CB -2.585 35.902 38.460 0.044 0.000 1.254 50 Y HN 0.969 nan 8.280 nan 0.000 0.534 51 T N -3.285 111.327 114.554 0.096 0.000 12.127 51 T HA -0.312 4.038 4.350 0.000 0.000 0.407 51 T C 0.905 175.705 174.700 0.167 0.000 1.530 51 T CA 2.681 64.873 62.100 0.153 0.000 2.499 51 T CB -1.439 67.567 68.868 0.230 0.000 2.756 51 T HN 1.100 nan 8.240 nan 0.000 0.804 52 S N -0.452 115.276 115.700 0.047 0.000 2.998 52 S HA 0.350 4.820 4.470 0.000 0.000 0.256 52 S C -0.094 174.437 174.600 -0.115 0.000 0.970 52 S CA -0.724 57.478 58.200 0.003 0.000 1.238 52 S CB 0.651 63.870 63.200 0.031 0.000 1.170 52 S HN 0.381 nan 8.310 nan 0.000 0.663 53 R N 1.908 122.213 120.500 -0.325 0.000 2.298 53 R HA 0.386 4.726 4.340 0.000 0.000 0.310 53 R C -0.311 175.742 176.300 -0.411 0.000 1.068 53 R CA -0.500 55.299 56.100 -0.502 0.000 0.957 53 R CB 0.365 29.998 30.300 -1.112 0.000 1.003 53 R HN 0.414 nan 8.270 nan 0.000 0.454 54 L N 3.669 124.808 121.223 -0.140 0.000 2.331 54 L HA 0.100 4.440 4.340 0.000 0.000 0.278 54 L C 0.730 177.687 176.870 0.145 0.000 1.106 54 L CA -0.383 54.461 54.840 0.007 0.000 0.824 54 L CB 0.444 42.524 42.059 0.034 0.000 1.142 54 L HN 0.548 nan 8.230 nan 0.000 0.443 55 H N 2.450 121.596 119.070 0.127 0.000 2.607 55 H HA 0.043 4.599 4.556 0.000 0.000 0.367 55 H C 0.139 175.528 175.328 0.101 0.000 1.181 55 H CA -0.075 56.108 56.048 0.225 0.000 1.402 55 H CB 1.074 30.933 29.762 0.162 0.000 1.474 55 H HN 0.564 nan 8.280 nan 0.000 0.596 56 S N 1.449 116.895 115.700 -0.425 0.000 2.537 56 S HA 0.324 4.794 4.470 0.000 0.000 0.286 56 S C 1.211 175.611 174.600 -0.334 0.000 1.299 56 S CA 0.880 58.887 58.200 -0.323 0.000 1.067 56 S CB -0.733 62.285 63.200 -0.303 0.000 0.864 56 S HN 1.135 nan 8.310 nan 0.000 0.494 57 G N 3.009 111.722 108.800 -0.144 0.000 2.213 57 G HA2 -0.215 3.745 3.960 0.000 0.000 0.236 57 G HA3 -0.215 3.745 3.960 0.000 0.000 0.236 57 G C 0.076 174.945 174.900 -0.053 0.000 0.991 57 G CA 0.002 45.048 45.100 -0.091 0.000 0.629 57 G HN 0.934 nan 8.290 nan 0.000 0.517 58 V N 2.916 122.800 119.914 -0.050 0.000 2.546 58 V HA 0.501 4.621 4.120 0.000 0.000 0.284 58 V C -1.201 174.910 176.094 0.029 0.000 1.050 58 V CA -1.123 61.136 62.300 -0.068 0.000 0.981 58 V CB 1.395 33.160 31.823 -0.096 0.000 0.990 58 V HN 0.200 nan 8.190 nan 0.000 0.474 59 P HA 0.173 nan 4.420 nan 0.000 0.274 59 P C 0.584 178.020 177.300 0.226 0.000 1.246 59 P CA -0.384 62.825 63.100 0.183 0.000 0.795 59 P CB 0.490 32.341 31.700 0.251 0.000 1.006 60 S N 0.353 116.126 115.700 0.122 0.000 2.603 60 S HA -0.068 4.402 4.470 0.000 0.000 0.229 60 S C 1.225 175.851 174.600 0.045 0.000 0.972 60 S CA 0.237 58.484 58.200 0.078 0.000 0.935 60 S CB -0.676 62.544 63.200 0.034 0.000 0.769 60 S HN 0.345 nan 8.310 nan 0.000 0.536 61 R N -0.157 120.370 120.500 0.045 0.000 2.235 61 R HA 0.171 4.511 4.340 0.000 0.000 0.213 61 R C -0.511 175.559 176.300 -0.385 0.000 1.059 61 R CA 0.417 56.415 56.100 -0.169 0.000 0.997 61 R CB -0.245 29.919 30.300 -0.227 0.000 0.884 61 R HN 0.434 nan 8.270 nan 0.000 0.462 62 F N 0.286 120.186 119.950 -0.083 0.000 2.399 62 F HA 0.349 4.876 4.527 0.000 0.000 0.334 62 F C 0.560 176.290 175.800 -0.116 0.000 1.097 62 F CA -0.572 57.356 58.000 -0.120 0.000 1.076 62 F CB 1.782 40.732 39.000 -0.084 0.000 1.162 62 F HN -0.236 nan 8.300 nan 0.000 0.495 63 S N 1.102 116.780 115.700 -0.036 0.000 2.550 63 S HA 0.864 5.334 4.470 0.000 0.000 0.270 63 S C -0.813 173.726 174.600 -0.101 0.000 1.145 63 S CA -0.362 57.806 58.200 -0.055 0.000 0.852 63 S CB 1.593 64.744 63.200 -0.081 0.000 1.119 63 S HN 1.030 nan 8.310 nan 0.000 0.465 64 G N 0.912 109.691 108.800 -0.034 0.000 2.658 64 G HA2 0.829 4.789 3.960 0.000 0.000 0.292 64 G HA3 0.829 4.789 3.960 0.000 0.000 0.292 64 G C -0.954 173.987 174.900 0.068 0.000 1.320 64 G CA -0.331 44.781 45.100 0.019 0.000 0.933 64 G HN 1.765 nan 8.290 nan 0.000 0.476 65 S N -1.785 114.003 115.700 0.148 0.000 2.586 65 S HA 0.874 5.344 4.470 0.000 0.000 0.277 65 S C -0.384 174.288 174.600 0.120 0.000 1.131 65 S CA 0.009 58.273 58.200 0.107 0.000 0.848 65 S CB 1.421 64.634 63.200 0.022 0.000 1.091 65 S HN 2.611 nan 8.310 nan 0.000 0.453 66 G N 0.289 109.078 108.800 -0.018 0.000 2.352 66 G HA2 0.554 4.514 3.960 0.000 0.000 0.302 66 G HA3 0.554 4.514 3.960 0.000 0.000 0.302 66 G C -1.121 173.522 174.900 -0.429 0.000 1.370 66 G CA 0.087 44.930 45.100 -0.427 0.000 0.918 66 G HN 1.815 nan 8.290 nan 0.000 0.610 67 T N -1.508 112.616 114.554 -0.718 0.000 2.775 67 T HA 0.765 5.115 4.350 0.000 0.000 0.320 67 T C 1.038 175.614 174.700 -0.207 0.000 1.597 67 T CA 0.861 62.812 62.100 -0.247 0.000 1.022 67 T CB 1.017 69.827 68.868 -0.097 0.000 1.485 67 T HN 2.664 nan 8.240 nan 0.000 0.494 68 G N 1.655 110.482 108.800 0.046 0.000 2.846 68 G HA2 -0.356 3.604 3.960 0.000 0.000 0.317 68 G HA3 -0.356 3.604 3.960 0.000 0.000 0.317 68 G C 1.026 176.031 174.900 0.175 0.000 1.210 68 G CA 1.871 47.013 45.100 0.070 0.000 0.972 68 G HN 2.054 nan 8.290 nan 0.000 0.567 69 T N -2.502 112.116 114.554 0.106 0.000 3.016 69 T HA 0.412 4.762 4.350 0.000 0.000 0.271 69 T C -0.033 174.779 174.700 0.187 0.000 0.968 69 T CA 1.010 63.227 62.100 0.195 0.000 0.891 69 T CB 0.690 69.618 68.868 0.102 0.000 1.149 69 T HN 0.473 nan 8.240 nan 0.000 0.524 70 D N 0.996 121.348 120.400 -0.080 0.000 2.375 70 D HA 0.534 5.175 4.640 0.000 0.000 0.247 70 D C -1.333 174.653 176.300 -0.524 0.000 1.061 70 D CA -0.191 53.747 54.000 -0.104 0.000 0.834 70 D CB 1.730 42.479 40.800 -0.085 0.000 1.247 70 D HN 0.258 nan 8.370 nan 0.000 0.489 71 Y N -0.261 120.113 120.300 0.124 0.000 2.609 71 Y HA 0.512 5.062 4.550 0.000 0.000 0.342 71 Y C 0.064 176.137 175.900 0.289 0.000 1.058 71 Y CA -0.842 57.378 58.100 0.200 0.000 1.055 71 Y CB 2.318 40.916 38.460 0.231 0.000 1.292 71 Y HN 0.137 nan 8.280 nan 0.000 0.476 72 S N 1.685 117.621 115.700 0.393 0.000 2.536 72 S HA 0.594 5.064 4.470 0.000 0.000 0.271 72 S C -2.201 172.341 174.600 -0.096 0.000 1.134 72 S CA -0.634 57.666 58.200 0.167 0.000 0.897 72 S CB 1.208 64.421 63.200 0.022 0.000 1.094 72 S HN 0.554 nan 8.310 nan 0.000 0.473 73 L N 3.706 124.573 121.223 -0.592 0.000 2.322 73 L HA 0.728 5.068 4.340 0.000 0.000 0.281 73 L C -1.127 175.414 176.870 -0.548 0.000 1.014 73 L CA -0.083 54.207 54.840 -0.918 0.000 0.815 73 L CB 1.455 42.380 42.059 -1.890 0.000 1.247 73 L HN 0.687 nan 8.230 nan 0.000 0.421 74 T N 6.543 120.854 114.554 -0.405 0.000 2.840 74 T HA 0.555 4.905 4.350 0.000 0.000 0.287 74 T C -0.030 174.434 174.700 -0.394 0.000 0.991 74 T CA -0.220 61.680 62.100 -0.333 0.000 0.964 74 T CB 1.303 70.038 68.868 -0.222 0.000 0.954 74 T HN 0.448 nan 8.240 nan 0.000 0.438 75 I N 2.490 122.782 120.570 -0.462 0.000 2.330 75 I HA 0.240 4.410 4.170 0.000 0.000 0.289 75 I C 1.024 176.891 176.117 -0.416 0.000 1.001 75 I CA -0.399 60.536 61.300 -0.609 0.000 1.193 75 I CB 1.664 39.236 38.000 -0.713 0.000 1.345 75 I HN 0.610 nan 8.210 nan 0.000 0.461 76 S N 3.703 119.191 115.700 -0.354 0.000 2.458 76 S HA -0.032 4.438 4.470 0.000 0.000 0.223 76 S C 0.889 175.383 174.600 -0.178 0.000 1.019 76 S CA 0.593 58.657 58.200 -0.227 0.000 0.937 76 S CB -0.226 62.871 63.200 -0.172 0.000 0.788 76 S HN 0.722 nan 8.310 nan 0.000 0.511 77 N N 1.174 119.761 118.700 -0.188 0.000 2.791 77 N HA 0.250 4.990 4.740 0.000 0.000 0.265 77 N C -0.940 174.498 175.510 -0.120 0.000 1.580 77 N CA -0.191 52.788 53.050 -0.118 0.000 0.809 77 N CB -0.156 38.282 38.487 -0.081 0.000 1.178 77 N HN 0.098 nan 8.380 nan 0.000 0.499 78 L N 1.338 122.477 121.223 -0.140 0.000 2.806 78 L HA -0.151 4.189 4.340 0.000 0.000 0.282 78 L C 0.523 177.380 176.870 -0.021 0.000 1.166 78 L CA 0.874 55.630 54.840 -0.141 0.000 0.969 78 L CB -0.035 41.959 42.059 -0.107 0.000 1.304 78 L HN 0.517 nan 8.230 nan 0.000 0.474 79 E N 1.224 121.412 120.200 -0.021 0.000 2.281 79 E HA 0.140 4.490 4.350 0.000 0.000 0.257 79 E C 0.358 177.074 176.600 0.194 0.000 0.971 79 E CA -0.501 55.947 56.400 0.081 0.000 0.839 79 E CB 1.241 30.975 29.700 0.057 0.000 1.238 79 E HN 0.439 nan 8.360 nan 0.000 0.412 80 Q N 0.189 120.113 119.800 0.207 0.000 2.226 80 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 80 Q C 0.724 176.876 176.000 0.253 0.000 0.975 80 Q CA 1.693 57.655 55.803 0.265 0.000 0.866 80 Q CB 0.215 29.037 28.738 0.139 0.000 0.915 80 Q HN 0.472 nan 8.270 nan 0.000 0.440 81 E N 0.609 120.913 120.200 0.173 0.000 2.152 81 E HA -0.131 4.219 4.350 0.000 0.000 0.192 81 E C 0.824 177.527 176.600 0.171 0.000 0.983 81 E CA 1.165 57.657 56.400 0.153 0.000 0.818 81 E CB 0.072 29.847 29.700 0.125 0.000 0.758 81 E HN 0.382 nan 8.360 nan 0.000 0.467 82 D N 0.236 120.719 120.400 0.139 0.000 2.368 82 D HA -0.083 4.557 4.640 0.000 0.000 0.250 82 D C -0.561 175.704 176.300 -0.060 0.000 1.142 82 D CA 0.508 54.562 54.000 0.090 0.000 0.925 82 D CB -0.339 40.420 40.800 -0.068 0.000 0.896 82 D HN 0.152 nan 8.370 nan 0.000 0.525 83 F N 0.869 120.912 119.950 0.155 0.000 2.344 83 F HA 0.478 5.005 4.527 0.000 0.000 0.344 83 F C 0.707 176.564 175.800 0.094 0.000 1.140 83 F CA -0.592 57.490 58.000 0.136 0.000 1.256 83 F CB 0.517 39.567 39.000 0.084 0.000 1.573 83 F HN -0.145 nan 8.300 nan 0.000 0.547 84 A N 0.515 123.431 122.820 0.160 0.000 2.681 84 A HA 0.821 5.141 4.320 0.000 0.000 0.278 84 A C -0.450 177.043 177.584 -0.151 0.000 1.272 84 A CA -0.575 51.444 52.037 -0.030 0.000 0.750 84 A CB 1.167 20.071 19.000 -0.160 0.000 1.351 84 A HN 0.190 nan 8.150 nan 0.000 0.514 85 T N -0.592 113.774 114.554 -0.314 0.000 2.797 85 T HA 0.669 5.019 4.350 0.000 0.000 0.279 85 T C -1.585 172.721 174.700 -0.657 0.000 0.991 85 T CA -0.212 61.685 62.100 -0.338 0.000 0.979 85 T CB 0.210 68.942 68.868 -0.225 0.000 0.943 85 T HN 0.344 nan 8.240 nan 0.000 0.444 86 Y N 3.131 123.248 120.300 -0.305 0.000 2.420 86 Y HA 0.724 5.274 4.550 0.000 0.000 0.334 86 Y C -0.352 175.376 175.900 -0.285 0.000 1.094 86 Y CA -1.169 56.848 58.100 -0.139 0.000 1.126 86 Y CB 1.353 39.866 38.460 0.088 0.000 1.217 86 Y HN 0.581 nan 8.280 nan 0.000 0.462 87 F N 0.967 121.221 119.950 0.506 0.000 2.588 87 F HA 0.664 5.191 4.527 0.000 0.000 0.314 87 F C -0.317 175.653 175.800 0.282 0.000 1.069 87 F CA -1.280 56.957 58.000 0.395 0.000 0.931 87 F CB 1.493 40.708 39.000 0.358 0.000 1.260 87 F HN 0.608 nan 8.300 nan 0.000 0.465 88 c N 1.214 119.932 118.600 0.197 0.000 2.529 88 c HA 0.903 5.473 4.570 0.000 0.000 0.329 88 c C -0.878 173.144 174.090 -0.112 0.000 1.194 88 c CA -0.450 55.659 56.329 -0.367 0.000 1.779 88 c CB 1.630 43.609 42.510 -0.886 0.000 2.322 88 c HN 0.914 nan 8.230 nan 0.000 0.500 89 Q N 1.542 121.156 119.800 -0.311 0.000 2.435 89 Q HA 0.391 4.732 4.340 0.000 0.000 0.282 89 Q C -1.956 173.810 176.000 -0.390 0.000 1.020 89 Q CA -0.091 55.483 55.803 -0.382 0.000 0.820 89 Q CB 2.397 30.808 28.738 -0.544 0.000 1.436 89 Q HN 0.979 nan 8.270 nan 0.000 0.395 90 Q N 1.221 120.815 119.800 -0.343 0.000 2.309 90 Q HA 0.555 4.895 4.340 0.000 0.000 0.264 90 Q C -0.761 175.080 176.000 -0.264 0.000 1.008 90 Q CA -0.096 55.551 55.803 -0.261 0.000 0.853 90 Q CB 1.730 30.372 28.738 -0.161 0.000 1.314 90 Q HN 0.849 nan 8.270 nan 0.000 0.448 91 G N 3.361 112.037 108.800 -0.206 0.000 3.575 91 G HA2 -0.027 3.933 3.960 0.000 0.000 0.273 91 G HA3 -0.027 3.933 3.960 0.000 0.000 0.273 91 G C 0.659 175.589 174.900 0.050 0.000 1.053 91 G CA -0.248 44.741 45.100 -0.186 0.000 0.803 91 G HN 0.793 nan 8.290 nan 0.000 0.528 92 N N 0.673 119.393 118.700 0.033 0.000 2.376 92 N HA -0.019 4.721 4.740 0.000 0.000 0.177 92 N C -0.105 175.451 175.510 0.075 0.000 1.024 92 N CA 1.290 54.365 53.050 0.042 0.000 0.893 92 N CB 0.460 38.949 38.487 0.003 0.000 0.980 92 N HN 0.332 nan 8.380 nan 0.000 0.439 93 T N -1.545 113.080 114.554 0.118 0.000 2.893 93 T HA 0.310 4.660 4.350 0.000 0.000 0.337 93 T C -0.667 174.056 174.700 0.037 0.000 1.587 93 T CA -0.816 61.325 62.100 0.068 0.000 1.066 93 T CB 1.339 70.222 68.868 0.024 0.000 1.414 93 T HN -0.111 nan 8.240 nan 0.000 0.488 94 L N 2.579 123.753 121.223 -0.082 0.000 2.349 94 L HA 0.463 4.803 4.340 0.000 0.000 0.275 94 L C -1.608 175.210 176.870 -0.087 0.000 1.115 94 L CA -1.756 52.969 54.840 -0.191 0.000 0.820 94 L CB 0.233 42.149 42.059 -0.238 0.000 1.135 94 L HN 0.533 nan 8.230 nan 0.000 0.445 95 P HA 0.113 nan 4.420 nan 0.000 0.275 95 P C -1.129 176.159 177.300 -0.021 0.000 1.228 95 P CA -0.397 62.646 63.100 -0.094 0.000 0.786 95 P CB 0.535 32.215 31.700 -0.032 0.000 0.927 96 Y N 1.055 121.318 120.300 -0.062 0.000 2.425 96 Y HA 0.263 4.814 4.550 0.000 0.000 0.331 96 Y C 1.535 177.348 175.900 -0.145 0.000 1.157 96 Y CA -0.144 57.871 58.100 -0.142 0.000 1.372 96 Y CB 0.115 38.453 38.460 -0.202 0.000 1.253 96 Y HN 0.331 nan 8.280 nan 0.000 0.536 97 T N 1.166 115.702 114.554 -0.030 0.000 2.876 97 T HA 0.801 5.151 4.350 0.000 0.000 0.289 97 T C -0.860 173.780 174.700 -0.100 0.000 1.014 97 T CA -0.750 61.355 62.100 0.007 0.000 0.986 97 T CB 1.065 69.958 68.868 0.042 0.000 1.021 97 T HN 0.177 nan 8.240 nan 0.000 0.458 98 F N 0.473 120.431 119.950 0.013 0.000 2.613 98 F HA 0.819 5.347 4.527 0.000 0.000 0.342 98 F C 1.085 176.918 175.800 0.055 0.000 1.066 98 F CA -0.921 57.092 58.000 0.023 0.000 1.002 98 F CB 1.156 40.156 39.000 0.001 0.000 1.319 98 F HN 0.980 nan 8.300 nan 0.000 0.495 99 G N -0.719 108.281 108.800 0.333 0.000 2.488 99 G HA2 0.431 4.391 3.960 0.000 0.000 0.318 99 G HA3 0.431 4.391 3.960 0.000 0.000 0.318 99 G C 0.871 175.961 174.900 0.317 0.000 1.188 99 G CA -0.379 44.869 45.100 0.247 0.000 0.944 99 G HN 0.920 nan 8.290 nan 0.000 0.495 100 G N -1.012 107.925 108.800 0.229 0.000 2.516 100 G HA2 0.378 4.338 3.960 0.000 0.000 0.221 100 G HA3 0.378 4.338 3.960 0.000 0.000 0.221 100 G C 1.117 176.193 174.900 0.293 0.000 1.107 100 G CA 1.165 46.400 45.100 0.226 0.000 0.747 100 G HN 2.074 nan 8.290 nan 0.000 0.567 101 G N -2.692 106.261 108.800 0.255 0.000 2.661 101 G HA2 0.276 4.236 3.960 0.000 0.000 0.685 101 G HA3 0.276 4.236 3.960 0.000 0.000 0.685 101 G C -0.615 174.274 174.900 -0.019 0.000 1.298 101 G CA -0.304 44.757 45.100 -0.064 0.000 0.855 101 G HN 0.879 nan 8.290 nan 0.000 0.560 102 T N 0.494 114.997 114.554 -0.085 0.000 3.395 102 T HA 0.495 4.845 4.350 0.000 0.000 0.330 102 T C -0.436 174.298 174.700 0.057 0.000 1.076 102 T CA -0.556 61.563 62.100 0.033 0.000 1.070 102 T CB 1.649 70.575 68.868 0.097 0.000 1.119 102 T HN 0.761 nan 8.240 nan 0.000 0.462 103 K N 3.782 124.223 120.400 0.068 0.000 2.159 103 K HA 0.585 4.905 4.320 0.000 0.000 0.266 103 K C -0.732 175.971 176.600 0.173 0.000 0.975 103 K CA -0.844 55.509 56.287 0.110 0.000 0.865 103 K CB 0.831 33.380 32.500 0.080 0.000 1.087 103 K HN 0.478 nan 8.250 nan 0.000 0.446 104 L N 4.689 126.062 121.223 0.251 0.000 2.255 104 L HA 0.290 4.630 4.340 0.000 0.000 0.289 104 L C -0.142 177.024 176.870 0.495 0.000 1.046 104 L CA -0.348 54.688 54.840 0.326 0.000 0.816 104 L CB 1.055 43.250 42.059 0.227 0.000 1.197 104 L HN 0.645 nan 8.230 nan 0.000 0.427 105 E N 3.273 123.709 120.200 0.394 0.000 2.227 105 E HA 0.351 4.701 4.350 0.000 0.000 0.268 105 E C -0.456 176.241 176.600 0.161 0.000 0.907 105 E CA -0.850 55.712 56.400 0.270 0.000 0.786 105 E CB 3.354 33.203 29.700 0.248 0.000 1.191 105 E HN 0.532 nan 8.360 nan 0.000 0.411 106 I N 0.707 121.140 120.570 -0.229 0.000 2.556 106 I HA 0.090 4.260 4.170 0.000 0.000 0.284 106 I C 0.352 176.418 176.117 -0.085 0.000 1.114 106 I CA -0.177 60.877 61.300 -0.410 0.000 1.418 106 I CB 0.484 37.988 38.000 -0.826 0.000 1.394 106 I HN 0.133 nan 8.210 nan 0.000 0.552 107 K N 7.732 128.120 120.400 -0.021 0.000 2.295 107 K HA 0.340 4.660 4.320 0.000 0.000 0.270 107 K C -0.390 176.096 176.600 -0.191 0.000 1.011 107 K CA -0.219 56.076 56.287 0.014 0.000 0.953 107 K CB 0.747 33.286 32.500 0.064 0.000 0.956 107 K HN 0.958 nan 8.250 nan 0.000 0.477 108 R N 0.591 120.851 120.500 -0.400 0.000 2.826 108 R HA 0.533 4.873 4.340 0.000 0.000 0.269 108 R C -1.264 174.779 176.300 -0.428 0.000 1.031 108 R CA -0.936 54.881 56.100 -0.471 0.000 0.900 108 R CB 0.205 30.169 30.300 -0.561 0.000 1.318 108 R HN 0.475 nan 8.270 nan 0.000 0.447 109 A N 0.520 123.176 122.820 -0.273 0.000 2.292 109 A HA 0.335 4.655 4.320 0.000 0.000 0.265 109 A C -0.694 176.890 177.584 0.001 0.000 1.133 109 A CA -0.172 51.808 52.037 -0.094 0.000 0.807 109 A CB -0.155 18.817 19.000 -0.047 0.000 1.102 109 A HN 0.649 nan 8.150 nan 0.000 0.502 110 D N -0.370 120.111 120.400 0.136 0.000 2.283 110 D HA 0.581 5.221 4.640 0.000 0.000 0.248 110 D C -0.339 176.104 176.300 0.238 0.000 1.072 110 D CA 0.694 54.856 54.000 0.270 0.000 0.929 110 D CB 1.475 42.398 40.800 0.204 0.000 1.182 110 D HN 0.757 nan 8.370 nan 0.000 0.433 111 A N 0.528 123.555 122.820 0.346 0.000 2.485 111 A HA 0.633 4.953 4.320 0.000 0.000 0.285 111 A C -0.455 177.324 177.584 0.325 0.000 1.045 111 A CA -0.677 51.523 52.037 0.272 0.000 0.792 111 A CB 1.031 20.168 19.000 0.229 0.000 1.307 111 A HN 0.567 nan 8.150 nan 0.000 0.406 112 A N 2.214 125.174 122.820 0.233 0.000 2.296 112 A HA 0.646 4.966 4.320 0.000 0.000 0.264 112 A C 0.639 178.270 177.584 0.078 0.000 1.097 112 A CA -0.265 51.862 52.037 0.152 0.000 0.811 112 A CB 0.206 19.297 19.000 0.152 0.000 1.072 112 A HN 1.102 nan 8.150 nan 0.000 0.495 113 Q N -0.172 119.619 119.800 -0.015 0.000 2.162 113 Q HA 0.460 4.800 4.340 0.000 0.000 0.197 113 Q C -1.010 175.025 176.000 0.059 0.000 1.013 113 Q CA -0.264 55.588 55.803 0.082 0.000 1.040 113 Q CB -0.138 28.684 28.738 0.140 0.000 1.114 113 Q HN 0.437 nan 8.270 nan 0.000 0.547 114 T N 0.991 115.592 114.554 0.079 0.000 2.788 114 T HA 0.468 4.818 4.350 0.000 0.000 0.296 114 T C -0.492 174.246 174.700 0.064 0.000 1.009 114 T CA -0.535 61.600 62.100 0.058 0.000 0.949 114 T CB 0.795 69.697 68.868 0.057 0.000 0.946 114 T HN 0.378 nan 8.240 nan 0.000 0.453 115 V N 3.383 123.317 119.914 0.033 0.000 2.481 115 V HA 0.681 4.801 4.120 0.000 0.000 0.286 115 V C 0.090 176.180 176.094 -0.006 0.000 1.042 115 V CA -0.655 61.657 62.300 0.021 0.000 0.928 115 V CB 1.591 33.403 31.823 -0.019 0.000 0.986 115 V HN 0.949 nan 8.190 nan 0.000 0.462 116 S N 4.644 120.333 115.700 -0.018 0.000 2.575 116 S HA 0.609 5.079 4.470 0.000 0.000 0.278 116 S C -0.738 173.610 174.600 -0.419 0.000 1.139 116 S CA -0.398 57.676 58.200 -0.210 0.000 0.954 116 S CB 1.842 64.963 63.200 -0.131 0.000 1.054 116 S HN 0.672 nan 8.310 nan 0.000 0.483 117 I N 3.235 123.479 120.570 -0.543 0.000 2.339 117 I HA 0.527 4.697 4.170 0.000 0.000 0.290 117 I C -1.740 173.926 176.117 -0.752 0.000 0.994 117 I CA -0.922 60.103 61.300 -0.458 0.000 1.191 117 I CB 0.432 38.351 38.000 -0.134 0.000 1.343 117 I HN 0.533 nan 8.210 nan 0.000 0.458 118 F N 8.200 128.036 119.950 -0.191 0.000 2.427 118 F HA 0.503 5.030 4.527 0.000 0.000 0.348 118 F C -2.170 173.405 175.800 -0.374 0.000 1.125 118 F CA -2.604 55.240 58.000 -0.260 0.000 0.989 118 F CB 0.883 39.760 39.000 -0.205 0.000 1.165 118 F HN 0.291 nan 8.300 nan 0.000 0.442 119 P HA 0.114 nan 4.420 nan 0.000 0.271 119 P C -2.373 174.777 177.300 -0.249 0.000 1.218 119 P CA -1.012 61.726 63.100 -0.604 0.000 0.780 119 P CB -0.072 31.164 31.700 -0.774 0.000 0.901 120 P HA -0.024 nan 4.420 nan 0.000 0.263 120 P C -0.396 176.803 177.300 -0.168 0.000 1.195 120 P CA 0.207 63.160 63.100 -0.246 0.000 0.762 120 P CB 0.197 31.627 31.700 -0.451 0.000 0.799 121 S N 2.002 117.621 115.700 -0.135 0.000 2.558 121 S HA -0.010 4.460 4.470 0.000 0.000 0.291 121 S C 1.652 176.201 174.600 -0.084 0.000 1.306 121 S CA -0.001 58.143 58.200 -0.094 0.000 1.056 121 S CB -0.096 63.049 63.200 -0.091 0.000 0.836 121 S HN 0.611 nan 8.310 nan 0.000 0.504 122 S N 2.470 118.139 115.700 -0.051 0.000 2.348 122 S HA -0.232 4.238 4.470 0.000 0.000 0.221 122 S C 1.435 176.011 174.600 -0.041 0.000 1.033 122 S CA 1.180 59.359 58.200 -0.035 0.000 1.010 122 S CB -0.976 62.216 63.200 -0.014 0.000 0.891 122 S HN 0.846 nan 8.310 nan 0.000 0.442 123 E N 1.329 121.506 120.200 -0.039 0.000 2.208 123 E HA -0.282 4.068 4.350 0.000 0.000 0.202 123 E C 2.292 178.864 176.600 -0.047 0.000 1.014 123 E CA 1.544 57.922 56.400 -0.038 0.000 0.819 123 E CB -0.276 29.402 29.700 -0.037 0.000 0.735 123 E HN 0.757 nan 8.360 nan 0.000 0.469 124 Q N 0.601 120.362 119.800 -0.066 0.000 2.062 124 Q HA -0.102 4.238 4.340 0.000 0.000 0.196 124 Q C 2.294 178.245 176.000 -0.081 0.000 0.967 124 Q CA 0.535 56.291 55.803 -0.078 0.000 0.832 124 Q CB 0.036 28.711 28.738 -0.106 0.000 0.899 124 Q HN 0.288 nan 8.270 nan 0.000 0.442 125 L N 0.776 121.943 121.223 -0.094 0.000 1.991 125 L HA -0.222 4.118 4.340 0.000 0.000 0.221 125 L C 2.158 179.002 176.870 -0.044 0.000 1.079 125 L CA 1.898 56.686 54.840 -0.086 0.000 0.778 125 L CB -0.863 41.156 42.059 -0.066 0.000 0.893 125 L HN 0.423 nan 8.230 nan 0.000 0.437 126 T N -4.094 110.442 114.554 -0.031 0.000 3.722 126 T HA 0.093 4.443 4.350 0.000 0.000 0.247 126 T C 0.867 175.555 174.700 -0.021 0.000 1.004 126 T CA 0.560 62.650 62.100 -0.017 0.000 0.947 126 T CB 0.136 68.996 68.868 -0.012 0.000 1.114 126 T HN 0.265 nan 8.240 nan 0.000 0.633 127 S N -0.771 114.913 115.700 -0.027 0.000 3.984 127 S HA 0.581 5.051 4.470 0.000 0.000 0.221 127 S C 1.560 176.146 174.600 -0.024 0.000 1.149 127 S CA -0.033 58.151 58.200 -0.027 0.000 0.950 127 S CB 0.493 63.672 63.200 -0.035 0.000 1.216 127 S HN 0.645 nan 8.310 nan 0.000 0.547 128 G N 0.317 109.098 108.800 -0.031 0.000 4.109 128 G HA2 0.429 4.389 3.960 0.000 0.000 0.191 128 G HA3 0.429 4.389 3.960 0.000 0.000 0.191 128 G C 0.194 175.075 174.900 -0.031 0.000 1.163 128 G CA 0.447 45.532 45.100 -0.025 0.000 0.953 128 G HN 0.773 nan 8.290 nan 0.000 0.502 129 G N -0.549 108.218 108.800 -0.054 0.000 3.042 129 G HA2 0.787 4.747 3.960 0.000 0.000 0.278 129 G HA3 0.787 4.747 3.960 0.000 0.000 0.278 129 G C -1.204 173.614 174.900 -0.137 0.000 1.371 129 G CA -0.066 44.990 45.100 -0.074 0.000 1.009 129 G HN 1.357 nan 8.290 nan 0.000 0.523 130 A N -0.149 122.562 122.820 -0.183 0.000 2.497 130 A HA 0.678 4.998 4.320 0.000 0.000 0.280 130 A C -0.464 176.959 177.584 -0.268 0.000 1.065 130 A CA -0.406 51.442 52.037 -0.315 0.000 0.781 130 A CB 1.112 19.742 19.000 -0.618 0.000 1.289 130 A HN 0.822 nan 8.150 nan 0.000 0.415 131 S N 1.081 116.648 115.700 -0.221 0.000 2.480 131 S HA 0.568 5.038 4.470 0.000 0.000 0.286 131 S C 0.057 174.560 174.600 -0.163 0.000 1.180 131 S CA -0.531 57.565 58.200 -0.173 0.000 1.075 131 S CB 1.397 64.514 63.200 -0.139 0.000 0.996 131 S HN 0.653 nan 8.310 nan 0.000 0.487 132 V N 3.686 123.535 119.914 -0.109 0.000 2.427 132 V HA 0.474 4.595 4.120 0.000 0.000 0.286 132 V C -0.188 175.936 176.094 0.049 0.000 1.034 132 V CA -0.626 61.664 62.300 -0.018 0.000 0.893 132 V CB 1.493 33.382 31.823 0.109 0.000 0.982 132 V HN 0.653 nan 8.190 nan 0.000 0.452 133 V N 3.809 123.738 119.914 0.026 0.000 2.487 133 V HA 0.360 4.481 4.120 0.000 0.000 0.298 133 V C -0.413 175.673 176.094 -0.013 0.000 1.028 133 V CA -0.428 61.858 62.300 -0.023 0.000 0.860 133 V CB 1.791 33.485 31.823 -0.215 0.000 0.991 133 V HN 1.009 nan 8.190 nan 0.000 0.427 134 c N 6.693 125.297 118.600 0.006 0.000 2.301 134 c HA 0.670 5.240 4.570 0.000 0.000 0.323 134 c C -0.538 173.567 174.090 0.025 0.000 1.265 134 c CA -0.687 55.624 56.329 -0.030 0.000 1.503 134 c CB -0.432 42.009 42.510 -0.116 0.000 2.195 134 c HN 0.666 nan 8.230 nan 0.000 0.477 135 F N 5.602 125.618 119.950 0.110 0.000 2.408 135 F HA 0.683 5.210 4.527 0.000 0.000 0.344 135 F C 0.069 175.909 175.800 0.066 0.000 1.112 135 F CA -0.819 57.252 58.000 0.118 0.000 1.096 135 F CB 1.248 40.381 39.000 0.222 0.000 1.129 135 F HN 0.313 nan 8.300 nan 0.000 0.486 136 L N 4.590 125.979 121.223 0.276 0.000 2.406 136 L HA 0.446 4.786 4.340 0.000 0.000 0.270 136 L C -0.597 176.462 176.870 0.315 0.000 0.982 136 L CA -0.234 54.728 54.840 0.203 0.000 0.843 136 L CB 1.401 43.521 42.059 0.101 0.000 1.225 136 L HN 0.559 nan 8.230 nan 0.000 0.412 137 N N 2.016 120.865 118.700 0.248 0.000 2.328 137 N HA 0.426 5.166 4.740 0.000 0.000 0.299 137 N C -0.889 174.719 175.510 0.164 0.000 1.179 137 N CA -1.072 52.083 53.050 0.176 0.000 0.793 137 N CB 1.327 39.834 38.487 0.034 0.000 1.366 137 N HN 0.507 nan 8.380 nan 0.000 0.493 138 N N 0.863 119.563 118.700 -0.001 0.000 2.642 138 N HA -0.196 4.544 4.740 0.000 0.000 0.269 138 N C -1.511 174.049 175.510 0.084 0.000 1.073 138 N CA 1.031 54.064 53.050 -0.029 0.000 0.748 138 N CB -1.316 37.169 38.487 -0.003 0.000 0.894 138 N HN 0.426 nan 8.380 nan 0.000 0.548 139 F N -1.581 118.434 119.950 0.109 0.000 2.620 139 F HA 0.837 5.364 4.527 0.000 0.000 0.320 139 F C -0.650 175.348 175.800 0.329 0.000 1.069 139 F CA -1.503 56.559 58.000 0.104 0.000 0.953 139 F CB 1.434 40.326 39.000 -0.180 0.000 1.322 139 F HN 0.026 nan 8.300 nan 0.000 0.479 140 Y N 2.034 122.653 120.300 0.532 0.000 2.519 140 Y HA 0.587 5.137 4.550 0.000 0.000 0.336 140 Y C -3.012 173.186 175.900 0.495 0.000 1.089 140 Y CA -2.211 56.176 58.100 0.478 0.000 1.025 140 Y CB 2.662 41.282 38.460 0.266 0.000 1.318 140 Y HN 0.559 nan 8.280 nan 0.000 0.452 141 P HA 0.136 nan 4.420 nan 0.000 0.279 141 P C -0.072 177.145 177.300 -0.138 0.000 1.276 141 P CA -0.308 62.348 63.100 -0.739 0.000 0.801 141 P CB 1.491 32.846 31.700 -0.575 0.000 1.127 142 K N -0.105 119.990 120.400 -0.507 0.000 2.228 142 K HA -0.155 4.165 4.320 0.000 0.000 0.205 142 K C 0.170 176.729 176.600 -0.068 0.000 1.045 142 K CA 1.259 57.178 56.287 -0.613 0.000 0.931 142 K CB -0.276 31.494 32.500 -1.218 0.000 0.727 142 K HN 0.398 nan 8.250 nan 0.000 0.458 143 D N 1.119 121.467 120.400 -0.087 0.000 2.358 143 D HA 0.141 4.781 4.640 0.000 0.000 0.258 143 D C -0.388 175.936 176.300 0.039 0.000 1.223 143 D CA 0.450 54.416 54.000 -0.057 0.000 0.886 143 D CB 0.632 41.365 40.800 -0.112 0.000 1.120 143 D HN 0.233 nan 8.370 nan 0.000 0.482 144 I N 1.965 122.547 120.570 0.020 0.000 3.093 144 I HA 0.336 4.506 4.170 0.000 0.000 0.308 144 I C -1.803 174.340 176.117 0.043 0.000 1.303 144 I CA -0.745 60.545 61.300 -0.016 0.000 0.975 144 I CB 2.245 40.065 38.000 -0.300 0.000 1.286 144 I HN 0.376 nan 8.210 nan 0.000 0.459 145 N N 3.428 122.139 118.700 0.019 0.000 2.598 145 N HA 0.693 5.433 4.740 0.000 0.000 0.263 145 N C -1.607 173.895 175.510 -0.014 0.000 1.254 145 N CA -0.753 52.331 53.050 0.056 0.000 0.863 145 N CB 2.142 40.656 38.487 0.044 0.000 1.586 145 N HN 0.463 nan 8.380 nan 0.000 0.491 146 V N -2.942 116.957 119.914 -0.025 0.000 2.932 146 V HA 0.698 4.818 4.120 0.000 0.000 0.307 146 V C -1.227 174.769 176.094 -0.163 0.000 1.147 146 V CA -0.769 61.438 62.300 -0.155 0.000 0.951 146 V CB 1.969 33.597 31.823 -0.324 0.000 1.031 146 V HN 0.754 nan 8.190 nan 0.000 0.426 147 K N 3.034 123.322 120.400 -0.186 0.000 2.259 147 K HA 0.580 4.900 4.320 0.000 0.000 0.252 147 K C -1.881 174.635 176.600 -0.141 0.000 0.936 147 K CA -0.396 55.856 56.287 -0.059 0.000 0.810 147 K CB 2.322 34.831 32.500 0.016 0.000 1.143 147 K HN 0.805 nan 8.250 nan 0.000 0.427 148 W N 3.320 124.630 121.300 0.017 0.000 2.295 148 W HA 0.339 4.999 4.660 -0.000 0.000 0.333 148 W C 0.401 176.919 176.519 -0.002 0.000 0.990 148 W CA -0.543 56.814 57.345 0.021 0.000 1.453 148 W CB 0.658 30.137 29.460 0.032 0.000 1.263 148 W HN 0.354 nan 8.180 nan 0.000 0.380 149 K N 4.084 124.574 120.400 0.150 0.000 2.577 149 K HA 0.108 4.428 4.320 0.000 0.000 0.210 149 K C 0.994 177.603 176.600 0.015 0.000 1.048 149 K CA -0.316 56.010 56.287 0.065 0.000 1.188 149 K CB -0.081 32.434 32.500 0.024 0.000 0.910 149 K HN 0.634 nan 8.250 nan 0.000 0.483 150 I N -0.056 120.522 120.570 0.013 0.000 4.130 150 I HA -0.227 3.943 4.170 0.000 0.000 0.355 150 I C -1.267 174.749 176.117 -0.168 0.000 0.998 150 I CA 0.614 61.843 61.300 -0.119 0.000 3.074 150 I CB -1.201 36.641 38.000 -0.264 0.000 1.983 150 I HN 0.293 nan 8.210 nan 0.000 1.453 151 D N 3.217 123.555 120.400 -0.103 0.000 2.800 151 D HA -0.126 4.514 4.640 0.000 0.000 0.232 151 D C 0.881 177.142 176.300 -0.065 0.000 1.137 151 D CA 1.694 55.642 54.000 -0.086 0.000 0.718 151 D CB -1.513 39.222 40.800 -0.108 0.000 1.084 151 D HN 1.218 nan 8.370 nan 0.000 0.432 152 G N -1.683 107.087 108.800 -0.050 0.000 2.151 152 G HA2 0.028 3.988 3.960 0.000 0.000 0.156 152 G HA3 0.028 3.988 3.960 0.000 0.000 0.156 152 G C 0.025 174.903 174.900 -0.036 0.000 1.017 152 G CA -0.056 45.024 45.100 -0.034 0.000 0.686 152 G HN 0.593 nan 8.290 nan 0.000 0.503 153 S N -0.521 115.151 115.700 -0.047 0.000 2.575 153 S HA 0.622 5.092 4.470 0.000 0.000 0.278 153 S C -0.870 173.727 174.600 -0.006 0.000 1.139 153 S CA -0.658 57.510 58.200 -0.052 0.000 0.954 153 S CB 2.157 65.270 63.200 -0.144 0.000 1.054 153 S HN 0.282 nan 8.310 nan 0.000 0.483 154 E N 1.534 121.747 120.200 0.023 0.000 2.256 154 E HA 0.331 4.681 4.350 0.000 0.000 0.243 154 E C -0.589 176.058 176.600 0.078 0.000 0.925 154 E CA -0.446 56.004 56.400 0.083 0.000 0.748 154 E CB 0.602 30.349 29.700 0.077 0.000 1.206 154 E HN 0.184 nan 8.360 nan 0.000 0.428 155 R N 2.174 122.723 120.500 0.081 0.000 4.902 155 R HA 0.046 4.386 4.340 0.000 0.000 0.201 155 R C 0.724 176.970 176.300 -0.091 0.000 2.020 155 R CA 0.114 56.188 56.100 -0.043 0.000 1.674 155 R CB -0.345 29.870 30.300 -0.140 0.000 1.349 155 R HN 0.405 nan 8.270 nan 0.000 0.813 156 Q N 0.594 120.425 119.800 0.052 0.000 2.226 156 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 156 Q C -0.049 175.950 176.000 -0.002 0.000 0.975 156 Q CA 1.086 56.944 55.803 0.092 0.000 0.866 156 Q CB -0.017 28.797 28.738 0.127 0.000 0.915 156 Q HN 0.450 nan 8.270 nan 0.000 0.440 157 N N 0.531 119.214 118.700 -0.029 0.000 2.402 157 N HA 0.239 4.979 4.740 0.000 0.000 0.259 157 N C 0.049 175.508 175.510 -0.086 0.000 1.167 157 N CA 0.790 53.818 53.050 -0.036 0.000 0.949 157 N CB 0.774 39.249 38.487 -0.019 0.000 1.212 157 N HN 0.232 nan 8.380 nan 0.000 0.493 158 G N 0.412 109.158 108.800 -0.089 0.000 2.392 158 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 158 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 158 G C -0.820 173.946 174.900 -0.222 0.000 1.097 158 G CA -0.342 44.684 45.100 -0.123 0.000 0.840 158 G HN 0.521 nan 8.290 nan 0.000 0.492 159 V N 1.007 120.807 119.914 -0.190 0.000 2.914 159 V HA 0.807 4.927 4.120 0.000 0.000 0.314 159 V C -0.369 175.695 176.094 -0.050 0.000 1.084 159 V CA -1.089 61.067 62.300 -0.239 0.000 0.963 159 V CB 2.105 33.818 31.823 -0.184 0.000 1.025 159 V HN 0.303 nan 8.190 nan 0.000 0.432 160 L N 4.351 125.568 121.223 -0.009 0.000 2.471 160 L HA 0.517 4.857 4.340 0.000 0.000 0.263 160 L C -0.300 176.580 176.870 0.017 0.000 0.985 160 L CA -0.526 54.320 54.840 0.011 0.000 0.868 160 L CB 1.270 43.318 42.059 -0.018 0.000 1.203 160 L HN 0.602 nan 8.230 nan 0.000 0.429 161 N N 1.362 120.039 118.700 -0.039 0.000 2.463 161 N HA 0.520 5.260 4.740 0.000 0.000 0.270 161 N C -0.180 175.052 175.510 -0.464 0.000 1.205 161 N CA -0.189 52.692 53.050 -0.283 0.000 0.974 161 N CB 2.287 40.502 38.487 -0.453 0.000 1.197 161 N HN 0.467 nan 8.380 nan 0.000 0.504 162 S N -0.196 115.073 115.700 -0.718 0.000 2.543 162 S HA 0.467 4.937 4.470 0.000 0.000 0.271 162 S C -1.900 172.327 174.600 -0.622 0.000 1.148 162 S CA -0.765 57.151 58.200 -0.474 0.000 0.914 162 S CB 0.647 63.761 63.200 -0.143 0.000 1.096 162 S HN 0.410 nan 8.310 nan 0.000 0.471 163 W N 2.320 123.694 121.300 0.123 0.000 2.606 163 W HA 0.455 5.115 4.660 0.000 0.000 0.332 163 W C 0.569 177.159 176.519 0.119 0.000 1.052 163 W CA -0.557 56.867 57.345 0.132 0.000 1.223 163 W CB 1.861 31.392 29.460 0.119 0.000 1.383 163 W HN 0.556 nan 8.180 nan 0.000 0.524 164 T N 1.665 116.422 114.554 0.338 0.000 2.897 164 T HA 0.278 4.628 4.350 0.000 0.000 0.278 164 T C -0.807 174.057 174.700 0.273 0.000 0.981 164 T CA -0.179 62.048 62.100 0.211 0.000 0.973 164 T CB 1.013 69.944 68.868 0.104 0.000 1.092 164 T HN 0.152 nan 8.240 nan 0.000 0.543 165 D N 1.159 121.642 120.400 0.139 0.000 2.272 165 D HA 0.267 4.907 4.640 0.000 0.000 0.247 165 D C -0.277 175.937 176.300 -0.144 0.000 0.990 165 D CA -0.356 53.702 54.000 0.097 0.000 0.931 165 D CB 0.844 41.688 40.800 0.074 0.000 1.195 165 D HN 0.407 nan 8.370 nan 0.000 0.477 166 Q N 1.241 120.836 119.800 -0.342 0.000 2.604 166 Q HA -0.101 4.239 4.340 0.000 0.000 0.307 166 Q C -0.606 175.205 176.000 -0.316 0.000 1.208 166 Q CA 0.199 55.651 55.803 -0.584 0.000 1.059 166 Q CB -0.015 28.466 28.738 -0.428 0.000 1.127 166 Q HN 0.281 nan 8.270 nan 0.000 0.425 167 D N 1.405 121.625 120.400 -0.300 0.000 2.662 167 D HA -0.113 4.527 4.640 0.000 0.000 0.233 167 D C 0.993 177.201 176.300 -0.154 0.000 1.129 167 D CA 0.805 54.696 54.000 -0.182 0.000 0.851 167 D CB 0.785 41.487 40.800 -0.163 0.000 1.152 167 D HN 0.559 nan 8.370 nan 0.000 0.507 168 S N 4.155 119.789 115.700 -0.109 0.000 2.369 168 S HA -0.366 4.104 4.470 0.000 0.000 0.225 168 S C 1.819 176.365 174.600 -0.091 0.000 1.043 168 S CA 1.575 59.722 58.200 -0.088 0.000 1.074 168 S CB -0.382 62.782 63.200 -0.059 0.000 0.962 168 S HN 0.571 nan 8.310 nan 0.000 0.433 169 K N 2.249 122.600 120.400 -0.081 0.000 1.978 169 K HA -0.161 4.159 4.320 0.000 0.000 0.214 169 K C 1.443 177.990 176.600 -0.089 0.000 1.049 169 K CA 1.998 58.241 56.287 -0.074 0.000 0.939 169 K CB -0.373 32.089 32.500 -0.062 0.000 0.721 169 K HN 0.720 nan 8.250 nan 0.000 0.441 170 D N -1.624 118.715 120.400 -0.101 0.000 2.440 170 D HA 0.119 4.759 4.640 0.000 0.000 0.216 170 D C -0.617 175.598 176.300 -0.142 0.000 1.150 170 D CA 0.005 53.940 54.000 -0.108 0.000 0.832 170 D CB 0.371 41.121 40.800 -0.083 0.000 0.992 170 D HN 0.092 nan 8.370 nan 0.000 0.502 171 S N -0.701 114.894 115.700 -0.174 0.000 3.641 171 S HA -0.176 4.294 4.470 0.000 0.000 0.346 171 S C 0.542 175.004 174.600 -0.230 0.000 1.074 171 S CA 1.103 59.171 58.200 -0.221 0.000 1.026 171 S CB -2.304 60.763 63.200 -0.221 0.000 0.908 171 S HN 0.879 nan 8.310 nan 0.000 0.479 172 T N -2.102 112.293 114.554 -0.264 0.000 2.804 172 T HA 0.832 5.182 4.350 0.000 0.000 0.272 172 T C -0.272 174.072 174.700 -0.593 0.000 0.986 172 T CA -0.717 61.236 62.100 -0.245 0.000 0.999 172 T CB 1.151 69.951 68.868 -0.114 0.000 1.307 172 T HN 0.137 nan 8.240 nan 0.000 0.586 173 Y N -0.983 119.066 120.300 -0.418 0.000 2.686 173 Y HA 0.772 5.322 4.550 0.000 0.000 0.330 173 Y C 0.299 175.838 175.900 -0.601 0.000 1.082 173 Y CA -0.979 56.837 58.100 -0.473 0.000 1.158 173 Y CB 2.159 40.310 38.460 -0.514 0.000 1.333 173 Y HN 0.813 nan 8.280 nan 0.000 0.519 174 S N 1.052 116.692 115.700 -0.100 0.000 2.537 174 S HA 0.628 5.098 4.470 0.000 0.000 0.271 174 S C -1.568 173.152 174.600 0.199 0.000 1.148 174 S CA -0.834 57.381 58.200 0.026 0.000 0.868 174 S CB 1.980 65.172 63.200 -0.013 0.000 1.115 174 S HN 0.600 nan 8.310 nan 0.000 0.461 175 M N 2.701 122.459 119.600 0.263 0.000 2.386 175 M HA 0.602 5.082 4.480 0.000 0.000 0.293 175 M C -1.020 175.343 176.300 0.105 0.000 1.120 175 M CA -0.301 55.043 55.300 0.074 0.000 0.909 175 M CB 1.942 34.608 32.600 0.110 0.000 1.661 175 M HN 0.727 nan 8.290 nan 0.000 0.452 176 S N 2.447 118.155 115.700 0.013 0.000 2.578 176 S HA 0.780 5.250 4.470 0.000 0.000 0.301 176 S C -1.030 173.555 174.600 -0.025 0.000 1.091 176 S CA -0.457 57.818 58.200 0.125 0.000 1.032 176 S CB 1.991 65.296 63.200 0.174 0.000 1.064 176 S HN 0.711 nan 8.310 nan 0.000 0.508 177 S N 1.823 117.556 115.700 0.054 0.000 2.737 177 S HA 0.536 5.006 4.470 0.000 0.000 0.269 177 S C -1.177 173.681 174.600 0.430 0.000 1.150 177 S CA -0.542 57.783 58.200 0.208 0.000 1.077 177 S CB 0.885 64.120 63.200 0.058 0.000 1.075 177 S HN 0.859 nan 8.310 nan 0.000 0.476 178 T N 4.859 119.567 114.554 0.256 0.000 2.794 178 T HA 0.451 4.801 4.350 0.000 0.000 0.280 178 T C -0.492 174.089 174.700 -0.198 0.000 0.987 178 T CA -0.555 61.594 62.100 0.082 0.000 0.993 178 T CB 1.137 69.983 68.868 -0.036 0.000 0.939 178 T HN 0.537 nan 8.240 nan 0.000 0.449 179 L N 4.702 125.698 121.223 -0.377 0.000 2.435 179 L HA 0.353 4.693 4.340 0.000 0.000 0.253 179 L C 0.366 177.045 176.870 -0.319 0.000 1.087 179 L CA -0.395 54.020 54.840 -0.708 0.000 0.950 179 L CB 0.200 41.617 42.059 -1.069 0.000 1.304 179 L HN 0.835 nan 8.230 nan 0.000 0.453 180 T N 1.731 116.141 114.554 -0.240 0.000 2.845 180 T HA 0.607 4.957 4.350 0.000 0.000 0.288 180 T C 0.212 174.838 174.700 -0.123 0.000 0.980 180 T CA -0.430 61.575 62.100 -0.159 0.000 1.071 180 T CB 1.473 70.266 68.868 -0.125 0.000 0.941 180 T HN 0.510 nan 8.240 nan 0.000 0.487 181 L N 1.826 122.998 121.223 -0.086 0.000 3.189 181 L HA 0.874 5.214 4.340 0.000 0.000 0.223 181 L C 0.156 177.016 176.870 -0.018 0.000 1.955 181 L CA -0.806 54.015 54.840 -0.031 0.000 2.201 181 L CB 0.212 42.289 42.059 0.030 0.000 2.141 181 L HN 0.769 nan 8.230 nan 0.000 0.585 182 T N -3.624 110.947 114.554 0.030 0.000 2.916 182 T HA 0.406 4.756 4.350 0.000 0.000 0.292 182 T C 0.365 175.102 174.700 0.063 0.000 1.055 182 T CA -0.332 61.784 62.100 0.027 0.000 1.009 182 T CB 2.218 71.110 68.868 0.040 0.000 1.118 182 T HN 0.691 nan 8.240 nan 0.000 0.497 183 K N 0.655 121.078 120.400 0.039 0.000 2.057 183 K HA -0.166 4.154 4.320 0.000 0.000 0.207 183 K C 1.224 177.914 176.600 0.150 0.000 1.049 183 K CA 2.192 58.530 56.287 0.084 0.000 0.931 183 K CB -0.445 32.083 32.500 0.046 0.000 0.714 183 K HN 0.719 nan 8.250 nan 0.000 0.440 184 D N 0.521 120.975 120.400 0.090 0.000 2.108 184 D HA -0.184 4.456 4.640 0.000 0.000 0.190 184 D C 1.581 177.928 176.300 0.078 0.000 0.995 184 D CA 1.871 55.911 54.000 0.068 0.000 0.834 184 D CB -0.070 40.753 40.800 0.038 0.000 0.967 184 D HN 0.341 nan 8.370 nan 0.000 0.446 185 E N -1.039 119.223 120.200 0.104 0.000 2.333 185 E HA -0.187 4.163 4.350 0.000 0.000 0.198 185 E C 1.499 178.268 176.600 0.282 0.000 1.007 185 E CA 0.445 56.924 56.400 0.132 0.000 0.845 185 E CB -0.054 29.748 29.700 0.170 0.000 0.766 185 E HN 0.477 nan 8.360 nan 0.000 0.507 186 Y N 1.281 121.685 120.300 0.173 0.000 2.301 186 Y HA 0.035 4.585 4.550 0.000 0.000 0.295 186 Y C 1.116 177.149 175.900 0.222 0.000 1.119 186 Y CA 0.613 58.883 58.100 0.284 0.000 1.162 186 Y CB 0.647 39.167 38.460 0.100 0.000 1.046 186 Y HN -0.230 nan 8.280 nan 0.000 0.538 187 E N 2.386 122.716 120.200 0.216 0.000 2.346 187 E HA 0.053 4.403 4.350 0.000 0.000 0.317 187 E C 0.507 177.085 176.600 -0.038 0.000 1.404 187 E CA 0.211 56.648 56.400 0.062 0.000 1.534 187 E CB -0.320 29.455 29.700 0.125 0.000 1.309 187 E HN 0.744 nan 8.360 nan 0.000 0.499 188 R N -1.439 118.988 120.500 -0.121 0.000 2.068 188 R HA 0.033 4.373 4.340 0.000 0.000 0.115 188 R C 0.348 176.481 176.300 -0.278 0.000 0.829 188 R CA -0.068 55.911 56.100 -0.203 0.000 2.308 188 R CB -0.215 29.938 30.300 -0.246 0.000 1.371 188 R HN 0.141 nan 8.270 nan 0.000 0.490 189 H N 1.525 120.545 119.070 -0.083 0.000 2.399 189 H HA 0.287 4.843 4.556 0.000 0.000 0.300 189 H C -0.125 175.021 175.328 -0.303 0.000 1.048 189 H CA 0.881 56.800 56.048 -0.215 0.000 1.370 189 H CB 0.070 29.622 29.762 -0.349 0.000 1.428 189 H HN 0.227 nan 8.280 nan 0.000 0.534 190 N N 0.981 119.613 118.700 -0.114 0.000 2.718 190 N HA -0.200 4.540 4.740 0.000 0.000 0.268 190 N C -1.027 174.354 175.510 -0.216 0.000 0.965 190 N CA 0.598 53.577 53.050 -0.119 0.000 0.817 190 N CB -0.476 37.932 38.487 -0.132 0.000 0.914 190 N HN 0.390 nan 8.380 nan 0.000 0.558 191 S N -1.914 113.532 115.700 -0.424 0.000 2.514 191 S HA 0.075 4.545 4.470 0.000 0.000 0.193 191 S C -0.830 173.522 174.600 -0.413 0.000 0.790 191 S CA -0.850 57.128 58.200 -0.370 0.000 0.958 191 S CB -0.677 62.368 63.200 -0.258 0.000 1.696 191 S HN 0.296 nan 8.310 nan 0.000 0.514 192 Y N 3.074 123.288 120.300 -0.143 0.000 2.531 192 Y HA 0.486 5.037 4.550 0.000 0.000 0.347 192 Y C 1.287 177.233 175.900 0.078 0.000 1.024 192 Y CA -0.457 57.659 58.100 0.026 0.000 1.306 192 Y CB 0.137 38.718 38.460 0.202 0.000 1.149 192 Y HN 0.422 nan 8.280 nan 0.000 0.527 193 T N 0.165 114.820 114.554 0.168 0.000 2.795 193 T HA 0.398 4.748 4.350 0.000 0.000 0.282 193 T C -0.595 174.172 174.700 0.112 0.000 0.980 193 T CA -0.812 61.355 62.100 0.112 0.000 1.012 193 T CB 1.087 69.977 68.868 0.038 0.000 0.936 193 T HN 0.766 nan 8.240 nan 0.000 0.457 194 c N 4.855 123.470 118.600 0.025 0.000 2.409 194 c HA 0.496 5.066 4.570 0.000 0.000 0.297 194 c C 0.253 174.239 174.090 -0.173 0.000 1.083 194 c CA -0.626 55.617 56.329 -0.142 0.000 1.515 194 c CB -1.251 41.169 42.510 -0.150 0.000 1.869 194 c HN 1.100 nan 8.230 nan 0.000 0.413 195 E N 3.457 123.539 120.200 -0.198 0.000 2.313 195 E HA 0.588 4.938 4.350 0.000 0.000 0.276 195 E C -0.431 176.061 176.600 -0.179 0.000 1.031 195 E CA -0.139 56.172 56.400 -0.148 0.000 0.857 195 E CB 1.000 30.636 29.700 -0.107 0.000 1.040 195 E HN 0.815 nan 8.360 nan 0.000 0.408 196 A N 3.957 126.701 122.820 -0.126 0.000 2.569 196 A HA 0.298 4.618 4.320 0.000 0.000 0.282 196 A C -0.725 176.814 177.584 -0.076 0.000 1.165 196 A CA -0.750 51.214 52.037 -0.122 0.000 0.747 196 A CB 1.325 20.239 19.000 -0.144 0.000 1.215 196 A HN 0.570 nan 8.150 nan 0.000 0.431 197 T N 3.520 118.038 114.554 -0.060 0.000 2.727 197 T HA 0.362 4.712 4.350 0.000 0.000 0.295 197 T C -0.305 174.397 174.700 0.003 0.000 0.915 197 T CA 0.492 62.575 62.100 -0.029 0.000 1.066 197 T CB -0.333 68.516 68.868 -0.031 0.000 0.891 197 T HN 0.647 nan 8.240 nan 0.000 0.516 198 H N 2.107 121.109 119.070 -0.114 0.000 2.894 198 H HA 0.274 4.830 4.556 0.000 0.000 0.367 198 H C 0.899 176.185 175.328 -0.069 0.000 1.144 198 H CA -0.773 55.197 56.048 -0.129 0.000 1.180 198 H CB 1.640 31.288 29.762 -0.189 0.000 1.758 198 H HN 0.537 nan 8.280 nan 0.000 0.541 199 K N 1.084 121.123 120.400 -0.601 0.000 2.031 199 K HA -0.273 4.047 4.320 0.000 0.000 0.228 199 K C 1.510 177.997 176.600 -0.187 0.000 1.050 199 K CA 3.530 59.590 56.287 -0.379 0.000 0.980 199 K CB -0.476 31.762 32.500 -0.438 0.000 0.738 199 K HN 0.806 nan 8.250 nan 0.000 0.451 200 T N -1.079 113.393 114.554 -0.138 0.000 2.858 200 T HA -0.176 4.174 4.350 0.000 0.000 0.263 200 T C 1.081 175.796 174.700 0.024 0.000 1.072 200 T CA 1.476 63.591 62.100 0.026 0.000 1.141 200 T CB -0.230 68.732 68.868 0.157 0.000 0.821 200 T HN 0.135 nan 8.240 nan 0.000 0.517 201 S N -0.493 115.212 115.700 0.009 0.000 2.667 201 S HA 0.586 5.056 4.470 0.000 0.000 0.292 201 S C 1.054 175.645 174.600 -0.014 0.000 1.126 201 S CA -0.284 57.920 58.200 0.006 0.000 0.881 201 S CB 2.270 65.481 63.200 0.019 0.000 1.132 201 S HN 0.526 nan 8.310 nan 0.000 0.492 202 T N -2.079 112.469 114.554 -0.010 0.000 2.964 202 T HA 0.142 4.492 4.350 0.000 0.000 0.249 202 T C 0.439 175.132 174.700 -0.012 0.000 1.000 202 T CA -0.084 62.008 62.100 -0.015 0.000 0.992 202 T CB -0.249 68.611 68.868 -0.012 0.000 1.087 202 T HN 0.490 nan 8.240 nan 0.000 0.489 203 S N 3.480 119.176 115.700 -0.007 0.000 2.430 203 S HA 0.414 4.884 4.470 0.000 0.000 0.282 203 S C -2.842 171.752 174.600 -0.010 0.000 1.186 203 S CA -1.152 57.044 58.200 -0.007 0.000 1.060 203 S CB 0.168 63.366 63.200 -0.003 0.000 0.966 203 S HN 0.156 nan 8.310 nan 0.000 0.501 204 P HA 0.147 nan 4.420 nan 0.000 0.263 204 P C -0.150 177.134 177.300 -0.027 0.000 1.247 204 P CA -0.404 62.682 63.100 -0.023 0.000 0.876 204 P CB -0.030 31.654 31.700 -0.026 0.000 0.928 205 I N 5.698 126.252 120.570 -0.027 0.000 2.662 205 I HA 0.031 4.201 4.170 0.000 0.000 0.285 205 I C -0.274 175.815 176.117 -0.047 0.000 1.161 205 I CA -0.003 61.278 61.300 -0.030 0.000 1.415 205 I CB 0.148 38.132 38.000 -0.027 0.000 1.385 205 I HN 0.059 nan 8.210 nan 0.000 0.552 206 V N 8.315 128.207 119.914 -0.037 0.000 2.604 206 V HA 0.701 4.821 4.120 0.000 0.000 0.305 206 V C -0.821 175.256 176.094 -0.028 0.000 1.043 206 V CA -0.569 61.707 62.300 -0.040 0.000 0.888 206 V CB 1.717 33.523 31.823 -0.028 0.000 0.995 206 V HN 0.804 nan 8.190 nan 0.000 0.429 207 K N 3.450 123.833 120.400 -0.029 0.000 2.427 207 K HA 0.881 5.201 4.320 0.000 0.000 0.252 207 K C -0.905 175.718 176.600 0.038 0.000 0.931 207 K CA -0.237 56.044 56.287 -0.009 0.000 0.793 207 K CB 2.345 34.825 32.500 -0.034 0.000 1.211 207 K HN 0.924 nan 8.250 nan 0.000 0.426 208 S N 0.996 116.738 115.700 0.071 0.000 2.661 208 S HA 0.727 5.197 4.470 0.000 0.000 0.268 208 S C -1.918 172.822 174.600 0.235 0.000 1.162 208 S CA -0.799 57.502 58.200 0.168 0.000 0.817 208 S CB 0.657 63.922 63.200 0.109 0.000 1.141 208 S HN 0.477 nan 8.310 nan 0.000 0.477 209 F N 0.119 120.092 119.950 0.039 0.000 2.641 209 F HA 0.747 5.274 4.527 0.000 0.000 0.308 209 F C -1.572 174.279 175.800 0.085 0.000 1.105 209 F CA -0.922 57.106 58.000 0.046 0.000 0.964 209 F CB 0.871 39.897 39.000 0.044 0.000 1.294 209 F HN 0.518 nan 8.300 nan 0.000 0.442 210 N N 3.494 121.922 118.700 -0.452 0.000 2.648 210 N HA 0.536 5.276 4.740 0.000 0.000 0.261 210 N C -1.130 174.186 175.510 -0.324 0.000 1.138 210 N CA -0.756 51.996 53.050 -0.495 0.000 0.804 210 N CB 1.340 39.682 38.487 -0.240 0.000 1.237 210 N HN 0.470 nan 8.380 nan 0.000 0.532 211 R N 0.000 120.267 120.500 -0.388 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.034 56.100 -0.110 0.000 0.921 211 R CB 0.000 30.332 30.300 0.053 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535