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 1ulg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLYHLFVNNQ VKLQNDFKPE SVAAIRSSAF NSKGGTTVFN FLSAGENILL DATA SEQUENCE HISIRPGENV IVFNSRLKNG AWGPEERIPY AEKFRPPNPS ITVIDHGDRF DATA SEQUENCE QIRFDYGTSI YYNKRIKENA AAIAYNAENS LFSSPVTVDV HGLLPPLPPA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.098 176.300 -0.337 0.000 1.140 1 M CA 0.000 55.141 55.300 -0.266 0.000 0.988 1 M CB 0.000 32.482 32.600 -0.196 0.000 1.302 2 L N 5.850 126.813 121.223 -0.433 0.000 2.282 2 L HA 0.794 5.135 4.340 0.003 0.000 0.288 2 L C -2.000 174.533 176.870 -0.561 0.000 1.033 2 L CA 0.165 54.781 54.840 -0.374 0.000 0.807 2 L CB 0.749 42.630 42.059 -0.297 0.000 1.209 2 L HN 0.693 nan 8.230 nan 0.000 0.423 3 Y N 2.812 122.986 120.300 -0.211 0.000 2.536 3 Y HA 0.470 5.022 4.550 0.002 0.000 0.347 3 Y C -0.577 175.206 175.900 -0.195 0.000 1.000 3 Y CA -0.580 57.416 58.100 -0.174 0.000 1.051 3 Y CB 1.720 40.137 38.460 -0.073 0.000 1.259 3 Y HN 0.555 nan 8.280 nan 0.000 0.468 4 H N 2.424 121.592 119.070 0.163 0.000 2.691 4 H HA 0.295 4.853 4.556 0.002 0.000 0.281 4 H C -1.139 174.210 175.328 0.036 0.000 1.121 4 H CA -0.816 55.244 56.048 0.020 0.000 1.254 4 H CB 0.965 30.731 29.762 0.006 0.000 1.390 4 H HN 0.329 nan 8.280 nan 0.000 0.491 5 L N 4.460 125.757 121.223 0.124 0.000 2.325 5 L HA 0.240 4.581 4.340 0.003 0.000 0.284 5 L C -1.202 175.793 176.870 0.210 0.000 1.089 5 L CA 0.029 54.982 54.840 0.189 0.000 0.836 5 L CB -0.704 41.442 42.059 0.146 0.000 1.184 5 L HN 0.347 nan 8.230 nan 0.000 0.444 6 F N 3.988 124.100 119.950 0.270 0.000 2.384 6 F HA 0.320 4.849 4.527 0.003 0.000 0.338 6 F C 0.577 176.451 175.800 0.123 0.000 1.103 6 F CA -0.202 57.924 58.000 0.209 0.000 1.157 6 F CB 1.303 40.359 39.000 0.093 0.000 1.167 6 F HN 0.244 nan 8.300 nan 0.000 0.529 7 V N 5.184 125.100 119.914 0.002 0.000 2.788 7 V HA -0.028 4.093 4.120 0.003 0.000 0.307 7 V C 0.430 176.360 176.094 -0.272 0.000 1.069 7 V CA -0.219 61.687 62.300 -0.657 0.000 1.173 7 V CB -0.014 31.424 31.823 -0.642 0.000 0.925 7 V HN 0.917 nan 8.190 nan 0.000 0.492 8 N N 3.901 122.410 118.700 -0.318 0.000 2.725 8 N HA -0.212 4.529 4.740 0.003 0.000 0.249 8 N C -0.253 175.230 175.510 -0.045 0.000 1.103 8 N CA 1.550 54.512 53.050 -0.147 0.000 0.707 8 N CB -1.280 37.124 38.487 -0.137 0.000 1.043 8 N HN 0.961 nan 8.380 nan 0.000 0.553 9 N N -0.619 118.090 118.700 0.016 0.000 3.344 9 N HA 0.374 5.116 4.740 0.003 0.000 0.296 9 N C -1.713 173.863 175.510 0.109 0.000 1.571 9 N CA -0.562 52.528 53.050 0.066 0.000 0.844 9 N CB 1.260 39.810 38.487 0.105 0.000 1.718 9 N HN 0.190 nan 8.380 nan 0.000 0.589 10 Q N -0.508 119.355 119.800 0.104 0.000 2.648 10 Q HA 0.579 4.921 4.340 0.003 0.000 0.300 10 Q C -1.690 174.353 176.000 0.072 0.000 0.954 10 Q CA -0.949 54.904 55.803 0.083 0.000 0.757 10 Q CB 2.079 30.835 28.738 0.029 0.000 1.482 10 Q HN 0.326 nan 8.270 nan 0.000 0.437 11 V N -1.486 118.428 119.914 0.000 0.000 2.656 11 V HA 0.656 4.778 4.120 0.003 0.000 0.307 11 V C -0.718 175.301 176.094 -0.126 0.000 1.051 11 V CA -0.892 61.392 62.300 -0.027 0.000 0.893 11 V CB 1.667 33.458 31.823 -0.054 0.000 0.999 11 V HN 0.828 nan 8.190 nan 0.000 0.426 12 K N 4.966 125.336 120.400 -0.051 0.000 2.227 12 K HA 0.475 4.797 4.320 0.003 0.000 0.280 12 K C -0.715 175.838 176.600 -0.078 0.000 1.041 12 K CA -0.448 55.810 56.287 -0.048 0.000 0.905 12 K CB 1.168 33.682 32.500 0.023 0.000 1.068 12 K HN 0.903 nan 8.250 nan 0.000 0.470 13 L N 4.057 125.203 121.223 -0.129 0.000 2.416 13 L HA 0.058 4.400 4.340 0.003 0.000 0.272 13 L C 1.500 178.443 176.870 0.122 0.000 1.161 13 L CA -0.277 54.515 54.840 -0.079 0.000 0.845 13 L CB 0.632 42.667 42.059 -0.040 0.000 1.119 13 L HN 0.685 nan 8.230 nan 0.000 0.464 14 Q N 2.161 122.118 119.800 0.263 0.000 2.369 14 Q HA 0.029 4.371 4.340 0.003 0.000 0.206 14 Q C -0.503 175.574 176.000 0.130 0.000 0.963 14 Q CA 1.120 57.029 55.803 0.177 0.000 0.894 14 Q CB 0.198 29.033 28.738 0.162 0.000 0.965 14 Q HN 0.670 nan 8.270 nan 0.000 0.475 15 N N -0.194 118.594 118.700 0.147 0.000 2.277 15 N HA 0.173 4.915 4.740 0.003 0.000 0.286 15 N C -1.806 173.787 175.510 0.138 0.000 1.140 15 N CA -0.810 52.312 53.050 0.120 0.000 0.799 15 N CB 1.442 39.995 38.487 0.110 0.000 1.596 15 N HN -0.062 nan 8.380 nan 0.000 0.473 16 D N 1.224 121.696 120.400 0.120 0.000 2.450 16 D HA -0.033 4.608 4.640 0.003 0.000 0.247 16 D C -0.618 175.801 176.300 0.198 0.000 1.162 16 D CA 0.698 54.788 54.000 0.150 0.000 0.879 16 D CB 0.540 41.407 40.800 0.111 0.000 1.163 16 D HN 0.267 nan 8.370 nan 0.000 0.472 17 F N 3.902 123.927 119.950 0.124 0.000 2.466 17 F HA 0.084 4.613 4.527 0.002 0.000 0.363 17 F C 0.860 176.750 175.800 0.149 0.000 1.109 17 F CA 0.060 58.160 58.000 0.167 0.000 1.161 17 F CB 0.155 39.323 39.000 0.280 0.000 1.117 17 F HN 0.243 nan 8.300 nan 0.000 0.539 18 K N 5.429 125.713 120.400 -0.193 0.000 2.213 18 K HA 0.656 4.977 4.320 0.003 0.000 0.254 18 K C -3.149 173.295 176.600 -0.259 0.000 1.062 18 K CA -2.421 53.788 56.287 -0.129 0.000 0.884 18 K CB 0.912 33.382 32.500 -0.050 0.000 1.437 18 K HN 0.092 nan 8.250 nan 0.000 0.464 19 P HA -0.048 nan 4.420 nan 0.000 0.262 19 P C -0.593 176.590 177.300 -0.195 0.000 1.182 19 P CA 0.902 63.891 63.100 -0.185 0.000 0.761 19 P CB 0.301 31.934 31.700 -0.112 0.000 0.795 20 E N -0.750 119.309 120.200 -0.235 0.000 4.380 20 E HA -0.129 4.223 4.350 0.003 0.000 0.319 20 E C -0.016 176.432 176.600 -0.253 0.000 0.642 20 E CA 0.821 57.100 56.400 -0.201 0.000 1.849 20 E CB -1.955 27.673 29.700 -0.120 0.000 1.830 20 E HN 0.439 nan 8.360 nan 0.000 0.473 21 S N 1.121 116.581 115.700 -0.400 0.000 2.552 21 S HA 0.279 4.751 4.470 0.003 0.000 0.289 21 S C 0.358 174.698 174.600 -0.433 0.000 1.304 21 S CA 0.168 58.048 58.200 -0.535 0.000 1.063 21 S CB 1.189 63.689 63.200 -1.167 0.000 0.848 21 S HN 0.158 nan 8.310 nan 0.000 0.499 22 V N 2.295 122.197 119.914 -0.019 0.000 2.531 22 V HA 0.719 4.841 4.120 0.003 0.000 0.301 22 V C -0.080 176.317 176.094 0.505 0.000 1.034 22 V CA -0.818 61.603 62.300 0.202 0.000 0.865 22 V CB 1.538 33.397 31.823 0.060 0.000 0.995 22 V HN 0.939 nan 8.190 nan 0.000 0.424 23 A N 3.781 126.932 122.820 0.551 0.000 2.291 23 A HA 0.882 5.203 4.320 0.003 0.000 0.311 23 A C 0.001 177.698 177.584 0.189 0.000 1.224 23 A CA -0.348 51.922 52.037 0.388 0.000 0.821 23 A CB 1.143 20.299 19.000 0.260 0.000 1.172 23 A HN 1.317 nan 8.150 nan 0.000 0.494 24 A N 3.760 126.667 122.820 0.145 0.000 2.277 24 A HA 0.656 4.977 4.320 0.003 0.000 0.318 24 A C -0.401 177.164 177.584 -0.032 0.000 1.339 24 A CA -0.297 51.772 52.037 0.054 0.000 0.875 24 A CB -0.196 18.859 19.000 0.092 0.000 1.158 24 A HN 0.738 nan 8.150 nan 0.000 0.514 25 I N 2.715 123.211 120.570 -0.122 0.000 2.331 25 I HA 0.398 4.569 4.170 0.003 0.000 0.292 25 I C 0.365 176.343 176.117 -0.231 0.000 0.998 25 I CA -0.117 61.038 61.300 -0.241 0.000 1.267 25 I CB 1.115 38.829 38.000 -0.477 0.000 1.386 25 I HN 0.606 nan 8.210 nan 0.000 0.476 26 R N 3.893 124.272 120.500 -0.201 0.000 2.621 26 R HA 0.546 4.888 4.340 0.003 0.000 0.292 26 R C -0.939 175.238 176.300 -0.206 0.000 0.969 26 R CA -0.699 55.287 56.100 -0.190 0.000 0.887 26 R CB 2.410 32.648 30.300 -0.104 0.000 1.180 26 R HN 0.597 nan 8.270 nan 0.000 0.450 27 S N 0.181 115.727 115.700 -0.257 0.000 2.509 27 S HA 0.175 4.647 4.470 0.003 0.000 0.297 27 S C 0.722 175.274 174.600 -0.080 0.000 1.118 27 S CA -0.636 57.450 58.200 -0.191 0.000 1.074 27 S CB 1.321 64.313 63.200 -0.346 0.000 1.038 27 S HN 0.671 nan 8.310 nan 0.000 0.498 28 S N 3.051 118.740 115.700 -0.019 0.000 2.634 28 S HA 0.518 4.990 4.470 0.003 0.000 0.221 28 S C 0.779 175.409 174.600 0.050 0.000 0.952 28 S CA 0.149 58.353 58.200 0.006 0.000 0.930 28 S CB 0.134 63.333 63.200 -0.002 0.000 0.780 28 S HN 0.866 nan 8.310 nan 0.000 0.498 29 A N 0.911 123.791 122.820 0.099 0.000 1.730 29 A HA 0.652 4.973 4.320 0.003 0.000 0.160 29 A C 0.159 177.919 177.584 0.292 0.000 1.746 29 A CA 0.069 52.197 52.037 0.152 0.000 1.283 29 A CB -0.053 19.020 19.000 0.120 0.000 0.995 29 A HN 1.186 nan 8.150 nan 0.000 0.764 30 F N 1.204 121.241 119.950 0.145 0.000 2.183 30 F HA -0.098 4.430 4.527 0.001 0.000 0.515 30 F C -1.597 174.259 175.800 0.094 0.000 1.279 30 F CA -0.512 57.596 58.000 0.181 0.000 1.650 30 F CB -1.498 37.586 39.000 0.139 0.000 2.628 30 F HN 0.333 nan 8.300 nan 0.000 0.728 31 N N 5.488 123.995 118.700 -0.321 0.000 2.469 31 N HA 0.234 4.975 4.740 0.003 0.000 0.239 31 N C 1.196 176.368 175.510 -0.563 0.000 1.053 31 N CA 0.392 53.229 53.050 -0.354 0.000 0.937 31 N CB 1.576 39.949 38.487 -0.189 0.000 1.163 31 N HN 0.662 nan 8.380 nan 0.000 0.509 32 S N 2.755 118.119 115.700 -0.559 0.000 2.372 32 S HA -0.229 4.242 4.470 0.003 0.000 0.227 32 S C 1.402 175.850 174.600 -0.254 0.000 1.044 32 S CA 1.121 59.063 58.200 -0.430 0.000 1.050 32 S CB -0.110 62.969 63.200 -0.203 0.000 0.901 32 S HN 0.296 nan 8.310 nan 0.000 0.447 33 K N 2.498 122.782 120.400 -0.194 0.000 2.551 33 K HA 0.340 4.662 4.320 0.003 0.000 0.192 33 K C 0.924 177.426 176.600 -0.164 0.000 1.027 33 K CA 0.247 56.448 56.287 -0.143 0.000 1.059 33 K CB -0.666 31.771 32.500 -0.104 0.000 0.831 33 K HN 0.539 nan 8.250 nan 0.000 0.508 34 G N -0.861 107.807 108.800 -0.221 0.000 2.572 34 G HA2 0.426 4.388 3.960 0.003 0.000 0.261 34 G HA3 0.426 4.388 3.960 0.003 0.000 0.261 34 G C 0.362 175.122 174.900 -0.233 0.000 1.197 34 G CA -0.245 44.718 45.100 -0.228 0.000 0.870 34 G HN 0.281 nan 8.290 nan 0.000 0.548 35 G N -1.167 107.495 108.800 -0.230 0.000 3.039 35 G HA2 0.485 4.446 3.960 0.003 0.000 0.159 35 G HA3 0.485 4.446 3.960 0.003 0.000 0.159 35 G C -0.022 174.712 174.900 -0.276 0.000 1.284 35 G CA -0.311 44.649 45.100 -0.233 0.000 0.996 35 G HN 0.673 nan 8.290 nan 0.000 0.592 36 T N 1.342 115.751 114.554 -0.242 0.000 2.866 36 T HA 0.397 4.748 4.350 0.003 0.000 0.293 36 T C -0.245 174.301 174.700 -0.257 0.000 1.005 36 T CA 0.759 62.711 62.100 -0.246 0.000 1.162 36 T CB 0.103 68.855 68.868 -0.193 0.000 0.968 36 T HN 0.389 nan 8.240 nan 0.000 0.530 37 T N 3.667 118.046 114.554 -0.292 0.000 2.841 37 T HA 0.545 4.896 4.350 0.003 0.000 0.285 37 T C -0.437 174.093 174.700 -0.282 0.000 0.991 37 T CA -0.596 61.319 62.100 -0.309 0.000 0.966 37 T CB 1.457 70.064 68.868 -0.435 0.000 0.962 37 T HN 0.318 nan 8.240 nan 0.000 0.438 38 V N 3.509 123.247 119.914 -0.292 0.000 2.628 38 V HA 0.655 4.776 4.120 0.003 0.000 0.306 38 V C -1.118 174.757 176.094 -0.364 0.000 1.045 38 V CA -0.854 61.296 62.300 -0.249 0.000 0.905 38 V CB 1.725 33.510 31.823 -0.064 0.000 0.997 38 V HN 0.860 nan 8.190 nan 0.000 0.436 39 F N 2.911 122.891 119.950 0.050 0.000 2.518 39 F HA 0.568 5.096 4.527 0.002 0.000 0.323 39 F C 0.224 176.079 175.800 0.092 0.000 1.129 39 F CA -0.586 57.455 58.000 0.068 0.000 0.920 39 F CB 2.042 41.076 39.000 0.056 0.000 1.160 39 F HN 0.386 nan 8.300 nan 0.000 0.440 40 N N 3.011 121.857 118.700 0.243 0.000 2.258 40 N HA 0.377 5.119 4.740 0.003 0.000 0.299 40 N C -1.533 174.009 175.510 0.053 0.000 1.047 40 N CA -0.530 52.658 53.050 0.230 0.000 0.814 40 N CB 2.090 40.714 38.487 0.229 0.000 1.413 40 N HN 0.294 nan 8.380 nan 0.000 0.478 41 F N 1.766 121.706 119.950 -0.018 0.000 2.391 41 F HA 0.428 4.957 4.527 0.002 0.000 0.359 41 F C 0.454 176.258 175.800 0.007 0.000 1.122 41 F CA -0.498 57.455 58.000 -0.078 0.000 1.120 41 F CB 0.726 39.608 39.000 -0.198 0.000 1.142 41 F HN 0.118 nan 8.300 nan 0.000 0.483 42 L N 3.553 124.824 121.223 0.080 0.000 2.309 42 L HA 0.474 4.815 4.340 0.003 0.000 0.282 42 L C 0.471 177.404 176.870 0.106 0.000 1.036 42 L CA -0.755 54.136 54.840 0.086 0.000 0.806 42 L CB 1.616 43.696 42.059 0.034 0.000 1.220 42 L HN 0.652 nan 8.230 nan 0.000 0.429 43 S N 1.631 117.396 115.700 0.110 0.000 2.626 43 S HA 0.326 4.797 4.470 0.003 0.000 0.257 43 S C 1.174 175.818 174.600 0.074 0.000 1.288 43 S CA -0.073 58.192 58.200 0.108 0.000 0.980 43 S CB 1.258 64.517 63.200 0.099 0.000 0.975 43 S HN 0.691 nan 8.310 nan 0.000 0.577 44 A N 0.527 123.388 122.820 0.068 0.000 1.969 44 A HA 0.190 4.512 4.320 0.003 0.000 0.218 44 A C 2.028 179.634 177.584 0.038 0.000 1.169 44 A CA 1.321 53.388 52.037 0.050 0.000 0.635 44 A CB -1.589 17.440 19.000 0.048 0.000 0.810 44 A HN 1.140 nan 8.150 nan 0.000 0.445 45 G N -1.281 107.542 108.800 0.038 0.000 3.026 45 G HA2 0.270 4.231 3.960 0.003 0.000 0.208 45 G HA3 0.270 4.231 3.960 0.003 0.000 0.208 45 G C 0.265 175.177 174.900 0.020 0.000 1.169 45 G CA 0.509 45.624 45.100 0.026 0.000 0.788 45 G HN 0.622 nan 8.290 nan 0.000 0.533 46 E N -0.553 119.663 120.200 0.028 0.000 2.694 46 E HA -0.150 4.202 4.350 0.003 0.000 0.272 46 E C -0.501 176.107 176.600 0.014 0.000 1.040 46 E CA 0.090 56.503 56.400 0.021 0.000 0.809 46 E CB -1.465 28.241 29.700 0.010 0.000 1.389 46 E HN 0.445 nan 8.360 nan 0.000 0.413 47 N N 0.601 119.317 118.700 0.026 0.000 2.524 47 N HA 0.245 4.986 4.740 0.003 0.000 0.283 47 N C -0.022 175.514 175.510 0.043 0.000 1.142 47 N CA -0.343 52.713 53.050 0.010 0.000 0.984 47 N CB 0.673 39.174 38.487 0.023 0.000 1.155 47 N HN -0.025 nan 8.380 nan 0.000 0.467 48 I N 2.976 123.556 120.570 0.016 0.000 2.293 48 I HA 0.026 4.198 4.170 0.003 0.000 0.299 48 I C 1.672 177.882 176.117 0.156 0.000 1.153 48 I CA 0.183 61.539 61.300 0.092 0.000 1.302 48 I CB -0.261 37.784 38.000 0.074 0.000 1.460 48 I HN 0.395 nan 8.210 nan 0.000 0.552 49 L N 4.700 126.036 121.223 0.189 0.000 2.056 49 L HA -0.008 4.334 4.340 0.003 0.000 0.207 49 L C 0.600 177.596 176.870 0.210 0.000 1.078 49 L CA 0.947 55.932 54.840 0.241 0.000 0.749 49 L CB -0.299 41.937 42.059 0.295 0.000 0.901 49 L HN 0.401 nan 8.230 nan 0.000 0.433 50 L N -0.544 120.741 121.223 0.104 0.000 2.482 50 L HA 0.410 4.752 4.340 0.003 0.000 0.269 50 L C -1.012 175.946 176.870 0.147 0.000 0.967 50 L CA -0.450 54.339 54.840 -0.085 0.000 0.851 50 L CB 1.267 42.926 42.059 -0.667 0.000 1.242 50 L HN -0.004 nan 8.230 nan 0.000 0.404 51 H N 5.281 124.388 119.070 0.062 0.000 2.481 51 H HA 0.690 5.248 4.556 0.003 0.000 0.333 51 H C -1.294 174.023 175.328 -0.019 0.000 1.066 51 H CA -0.507 55.617 56.048 0.125 0.000 1.209 51 H CB 1.107 31.049 29.762 0.300 0.000 1.445 51 H HN 0.604 nan 8.280 nan 0.000 0.488 52 I N 4.657 124.982 120.570 -0.408 0.000 2.390 52 I HA 0.156 4.328 4.170 0.003 0.000 0.283 52 I C -0.256 175.514 176.117 -0.578 0.000 1.016 52 I CA -0.528 60.488 61.300 -0.473 0.000 1.151 52 I CB 1.457 39.438 38.000 -0.031 0.000 1.293 52 I HN 0.502 nan 8.210 nan 0.000 0.458 53 S N 7.901 123.166 115.700 -0.725 0.000 2.488 53 S HA 0.527 4.999 4.470 0.003 0.000 0.310 53 S C -0.245 174.165 174.600 -0.317 0.000 1.093 53 S CA -0.543 57.360 58.200 -0.494 0.000 1.129 53 S CB -0.002 62.935 63.200 -0.438 0.000 0.989 53 S HN 0.437 nan 8.310 nan 0.000 0.479 54 I N 5.639 126.074 120.570 -0.225 0.000 2.379 54 I HA 0.300 4.472 4.170 0.003 0.000 0.290 54 I C 0.597 176.544 176.117 -0.283 0.000 1.063 54 I CA -0.027 61.173 61.300 -0.167 0.000 1.351 54 I CB 0.482 38.437 38.000 -0.074 0.000 1.410 54 I HN 0.423 nan 8.210 nan 0.000 0.505 55 R N 8.252 128.558 120.500 -0.323 0.000 2.505 55 R HA 0.239 4.581 4.340 0.003 0.000 0.284 55 R C -1.884 174.085 176.300 -0.552 0.000 1.324 55 R CA -1.484 54.403 56.100 -0.356 0.000 1.432 55 R CB 0.866 31.028 30.300 -0.230 0.000 1.107 55 R HN 0.426 nan 8.270 nan 0.000 0.587 56 P HA -0.195 nan 4.420 nan 0.000 0.212 56 P C 0.927 178.000 177.300 -0.378 0.000 1.178 56 P CA 1.365 63.913 63.100 -0.919 0.000 0.915 56 P CB 0.119 31.483 31.700 -0.561 0.000 0.788 57 G N -0.164 108.487 108.800 -0.249 0.000 3.084 57 G HA2 0.002 3.963 3.960 0.003 0.000 0.254 57 G HA3 0.002 3.963 3.960 0.003 0.000 0.254 57 G C 0.583 175.412 174.900 -0.118 0.000 0.834 57 G CA 0.104 45.121 45.100 -0.139 0.000 1.999 57 G HN 0.476 nan 8.290 nan 0.000 0.611 58 E N 0.021 120.154 120.200 -0.112 0.000 1.916 58 E HA -0.109 4.243 4.350 0.003 0.000 0.163 58 E C 0.649 177.228 176.600 -0.035 0.000 0.816 58 E CA -0.135 56.221 56.400 -0.072 0.000 1.258 58 E CB -0.529 29.114 29.700 -0.095 0.000 2.604 58 E HN 0.283 nan 8.360 nan 0.000 0.627 59 N N 0.842 119.531 118.700 -0.019 0.000 2.698 59 N HA -0.189 4.552 4.740 0.003 0.000 0.258 59 N C -1.631 173.950 175.510 0.119 0.000 0.978 59 N CA 1.257 54.380 53.050 0.121 0.000 0.777 59 N CB -0.785 37.783 38.487 0.135 0.000 0.907 59 N HN 0.165 nan 8.380 nan 0.000 0.543 60 V N 0.892 120.836 119.914 0.051 0.000 3.120 60 V HA 0.659 4.781 4.120 0.003 0.000 0.303 60 V C -1.001 175.102 176.094 0.016 0.000 1.238 60 V CA -0.927 61.408 62.300 0.057 0.000 1.008 60 V CB 1.969 33.801 31.823 0.015 0.000 1.064 60 V HN 0.173 nan 8.190 nan 0.000 0.434 61 I N 5.375 125.972 120.570 0.044 0.000 2.439 61 I HA 0.491 4.663 4.170 0.003 0.000 0.285 61 I C -0.739 175.301 176.117 -0.127 0.000 1.021 61 I CA -0.824 60.442 61.300 -0.057 0.000 1.091 61 I CB 1.963 39.975 38.000 0.021 0.000 1.242 61 I HN 0.298 nan 8.210 nan 0.000 0.439 62 V N 6.672 126.425 119.914 -0.269 0.000 2.427 62 V HA 0.431 4.552 4.120 0.003 0.000 0.286 62 V C -0.540 175.306 176.094 -0.412 0.000 1.034 62 V CA -0.402 61.777 62.300 -0.201 0.000 0.893 62 V CB 1.495 33.234 31.823 -0.139 0.000 0.982 62 V HN 0.361 nan 8.190 nan 0.000 0.452 63 F N 3.962 123.930 119.950 0.029 0.000 2.467 63 F HA 0.642 5.170 4.527 0.002 0.000 0.336 63 F C 0.378 176.254 175.800 0.127 0.000 1.123 63 F CA -0.263 57.707 58.000 -0.051 0.000 0.964 63 F CB 1.671 40.612 39.000 -0.098 0.000 1.136 63 F HN 0.465 nan 8.300 nan 0.000 0.447 64 N N 0.311 119.190 118.700 0.298 0.000 3.106 64 N HA 0.568 5.309 4.740 0.003 0.000 0.253 64 N C -1.685 174.190 175.510 0.608 0.000 1.506 64 N CA -0.484 52.892 53.050 0.544 0.000 0.876 64 N CB 2.385 41.185 38.487 0.521 0.000 1.452 64 N HN 0.481 nan 8.380 nan 0.000 0.542 65 S N -0.524 115.559 115.700 0.638 0.000 2.618 65 S HA 0.878 5.350 4.470 0.003 0.000 0.277 65 S C -1.343 173.367 174.600 0.183 0.000 1.138 65 S CA -0.787 57.669 58.200 0.427 0.000 0.844 65 S CB 2.647 66.086 63.200 0.399 0.000 1.127 65 S HN 0.777 nan 8.310 nan 0.000 0.474 66 R N 0.097 120.556 120.500 -0.069 0.000 3.329 66 R HA 0.333 4.675 4.340 0.003 0.000 0.251 66 R C -2.051 174.098 176.300 -0.250 0.000 1.023 66 R CA -0.846 55.074 56.100 -0.299 0.000 1.009 66 R CB -0.273 29.496 30.300 -0.885 0.000 1.250 66 R HN 0.483 nan 8.270 nan 0.000 0.518 67 L N 3.485 124.599 121.223 -0.182 0.000 2.483 67 L HA 0.098 4.440 4.340 0.003 0.000 0.276 67 L C 1.944 178.706 176.870 -0.181 0.000 1.213 67 L CA -0.004 54.761 54.840 -0.125 0.000 0.843 67 L CB 0.498 42.506 42.059 -0.086 0.000 1.107 67 L HN 0.895 nan 8.230 nan 0.000 0.487 68 K N 2.355 122.684 120.400 -0.119 0.000 2.107 68 K HA -0.259 4.062 4.320 0.003 0.000 0.211 68 K C 1.394 177.911 176.600 -0.138 0.000 1.049 68 K CA 2.299 58.516 56.287 -0.116 0.000 0.927 68 K CB 0.091 32.556 32.500 -0.058 0.000 0.714 68 K HN 0.700 nan 8.250 nan 0.000 0.452 69 N N 0.097 118.728 118.700 -0.114 0.000 2.220 69 N HA -0.035 4.707 4.740 0.003 0.000 0.182 69 N C 1.256 176.684 175.510 -0.136 0.000 1.023 69 N CA 0.912 53.901 53.050 -0.102 0.000 0.856 69 N CB -0.669 37.779 38.487 -0.065 0.000 0.997 69 N HN 0.248 nan 8.380 nan 0.000 0.429 70 G N 0.599 109.309 108.800 -0.150 0.000 2.846 70 G HA2 0.316 4.278 3.960 0.003 0.000 0.257 70 G HA3 0.316 4.278 3.960 0.003 0.000 0.257 70 G C 0.024 174.774 174.900 -0.250 0.000 1.253 70 G CA 0.307 45.310 45.100 -0.162 0.000 0.918 70 G HN 0.399 nan 8.290 nan 0.000 0.597 71 A N -1.090 121.615 122.820 -0.192 0.000 2.247 71 A HA 0.677 4.998 4.320 0.003 0.000 0.313 71 A C -0.863 176.566 177.584 -0.258 0.000 1.109 71 A CA -0.745 51.178 52.037 -0.191 0.000 0.890 71 A CB 0.570 19.555 19.000 -0.025 0.000 1.239 71 A HN 0.638 nan 8.150 nan 0.000 0.506 72 W N -0.301 121.005 121.300 0.010 0.000 2.315 72 W HA 0.498 5.160 4.660 0.004 0.000 0.316 72 W C 0.934 177.486 176.519 0.054 0.000 1.211 72 W CA 0.537 57.897 57.345 0.027 0.000 1.201 72 W CB 0.847 30.317 29.460 0.016 0.000 1.184 72 W HN 0.942 nan 8.180 nan 0.000 0.544 73 G N 3.025 112.021 108.800 0.325 0.000 2.508 73 G HA2 0.402 4.364 3.960 0.003 0.000 0.278 73 G HA3 0.402 4.364 3.960 0.003 0.000 0.278 73 G C -2.297 172.750 174.900 0.246 0.000 1.389 73 G CA -1.187 44.053 45.100 0.232 0.000 1.050 73 G HN 0.286 nan 8.290 nan 0.000 0.522 74 P HA 0.105 nan 4.420 nan 0.000 0.268 74 P C -0.375 177.053 177.300 0.214 0.000 1.204 74 P CA 0.297 63.498 63.100 0.168 0.000 0.768 74 P CB 1.020 32.795 31.700 0.126 0.000 0.842 75 E N 1.917 122.228 120.200 0.185 0.000 2.349 75 E HA 0.177 4.529 4.350 0.003 0.000 0.265 75 E C -0.106 176.633 176.600 0.231 0.000 1.064 75 E CA -0.274 56.250 56.400 0.207 0.000 0.886 75 E CB 0.762 30.540 29.700 0.130 0.000 1.036 75 E HN 0.457 nan 8.360 nan 0.000 0.413 76 E N 2.389 122.782 120.200 0.320 0.000 2.331 76 E HA 0.154 4.505 4.350 0.003 0.000 0.243 76 E C -0.708 176.132 176.600 0.400 0.000 0.925 76 E CA -0.391 56.214 56.400 0.341 0.000 0.760 76 E CB 1.121 31.081 29.700 0.432 0.000 1.254 76 E HN 0.375 nan 8.360 nan 0.000 0.419 77 R N 2.985 123.651 120.500 0.276 0.000 2.758 77 R HA 0.801 5.143 4.340 0.003 0.000 0.265 77 R C -0.020 176.433 176.300 0.254 0.000 1.016 77 R CA -0.785 55.470 56.100 0.258 0.000 1.040 77 R CB 1.341 31.729 30.300 0.146 0.000 1.152 77 R HN 0.411 nan 8.270 nan 0.000 0.503 78 I N -3.724 116.997 120.570 0.253 0.000 2.918 78 I HA 0.482 4.653 4.170 0.003 0.000 0.301 78 I C -2.982 173.243 176.117 0.180 0.000 1.312 78 I CA -3.279 58.155 61.300 0.223 0.000 1.007 78 I CB 2.659 40.836 38.000 0.295 0.000 1.281 78 I HN 0.392 nan 8.210 nan 0.000 0.440 79 P HA 0.002 nan 4.420 nan 0.000 0.266 79 P C -0.528 176.854 177.300 0.138 0.000 1.195 79 P CA 0.260 63.436 63.100 0.127 0.000 0.768 79 P CB 0.266 32.021 31.700 0.091 0.000 0.838 80 Y N 4.279 124.589 120.300 0.016 0.000 2.314 80 Y HA 0.181 4.734 4.550 0.004 0.000 0.294 80 Y C 1.031 176.932 175.900 0.002 0.000 1.119 80 Y CA 0.646 58.742 58.100 -0.007 0.000 1.179 80 Y CB -0.651 37.825 38.460 0.027 0.000 1.025 80 Y HN 0.381 nan 8.280 nan 0.000 0.541 81 A N 2.018 124.800 122.820 -0.064 0.000 2.555 81 A HA 0.020 4.342 4.320 0.003 0.000 0.233 81 A C 0.816 178.314 177.584 -0.145 0.000 1.060 81 A CA 0.488 52.448 52.037 -0.128 0.000 0.759 81 A CB -0.582 18.423 19.000 0.007 0.000 0.995 81 A HN 0.692 nan 8.150 nan 0.000 0.506 82 E N 0.236 120.369 120.200 -0.112 0.000 2.328 82 E HA -0.290 4.062 4.350 0.003 0.000 0.233 82 E C -0.017 176.607 176.600 0.040 0.000 1.219 82 E CA 1.450 57.856 56.400 0.010 0.000 0.717 82 E CB -1.352 28.346 29.700 -0.003 0.000 1.210 82 E HN 0.665 nan 8.360 nan 0.000 0.381 83 K N -0.190 120.066 120.400 -0.239 0.000 2.286 83 K HA 0.247 4.569 4.320 0.003 0.000 0.203 83 K C 0.743 176.926 176.600 -0.694 0.000 1.078 83 K CA 0.757 56.761 56.287 -0.472 0.000 0.957 83 K CB 0.183 32.136 32.500 -0.913 0.000 1.018 83 K HN 0.141 nan 8.250 nan 0.000 0.484 84 F N 1.249 120.970 119.950 -0.381 0.000 2.399 84 F HA 0.398 4.926 4.527 0.001 0.000 0.328 84 F C 0.785 176.211 175.800 -0.624 0.000 1.084 84 F CA -0.863 56.849 58.000 -0.480 0.000 1.053 84 F CB 1.089 39.831 39.000 -0.430 0.000 1.209 84 F HN -0.261 nan 8.300 nan 0.000 0.502 85 R N 3.976 124.205 120.500 -0.451 0.000 2.337 85 R HA 0.388 4.729 4.340 0.003 0.000 0.319 85 R C -2.919 173.199 176.300 -0.305 0.000 0.954 85 R CA -1.954 53.902 56.100 -0.407 0.000 0.840 85 R CB 1.341 31.348 30.300 -0.487 0.000 1.164 85 R HN 0.292 nan 8.270 nan 0.000 0.472 86 P HA 0.180 nan 4.420 nan 0.000 0.276 86 P C -2.188 175.109 177.300 -0.004 0.000 1.244 86 P CA -1.039 61.995 63.100 -0.110 0.000 0.801 86 P CB 1.182 32.948 31.700 0.111 0.000 1.006 87 P HA 0.066 nan 4.420 nan 0.000 0.245 87 P C -0.122 177.211 177.300 0.055 0.000 1.203 87 P CA 0.643 63.798 63.100 0.092 0.000 0.792 87 P CB 0.338 32.088 31.700 0.083 0.000 0.997 88 N N 2.135 120.826 118.700 -0.015 0.000 3.112 88 N HA 0.217 4.958 4.740 0.003 0.000 0.270 88 N C -2.478 172.960 175.510 -0.119 0.000 1.385 88 N CA -1.526 51.493 53.050 -0.052 0.000 0.986 88 N CB 0.876 39.338 38.487 -0.042 0.000 1.261 88 N HN 0.260 nan 8.380 nan 0.000 0.495 89 P HA 0.080 nan 4.420 nan 0.000 0.272 89 P C -0.389 176.764 177.300 -0.245 0.000 1.240 89 P CA -0.007 62.968 63.100 -0.208 0.000 0.791 89 P CB 1.247 32.783 31.700 -0.273 0.000 0.978 90 S N -0.392 115.252 115.700 -0.093 0.000 2.596 90 S HA 0.747 5.219 4.470 0.003 0.000 0.270 90 S C -1.065 173.598 174.600 0.105 0.000 1.155 90 S CA -0.813 57.323 58.200 -0.106 0.000 0.827 90 S CB 0.950 64.094 63.200 -0.093 0.000 1.130 90 S HN 0.312 nan 8.310 nan 0.000 0.467 91 I N 1.177 121.757 120.570 0.018 0.000 2.534 91 I HA 0.447 4.619 4.170 0.003 0.000 0.288 91 I C -1.004 175.084 176.117 -0.049 0.000 1.077 91 I CA -0.468 60.892 61.300 0.100 0.000 1.051 91 I CB 2.679 40.774 38.000 0.159 0.000 1.234 91 I HN 0.695 nan 8.210 nan 0.000 0.425 92 T N 5.223 119.726 114.554 -0.086 0.000 2.809 92 T HA 0.568 4.919 4.350 0.003 0.000 0.284 92 T C -0.408 174.246 174.700 -0.077 0.000 0.992 92 T CA -0.532 61.531 62.100 -0.062 0.000 0.957 92 T CB 1.918 70.749 68.868 -0.062 0.000 0.942 92 T HN 0.174 nan 8.240 nan 0.000 0.439 93 V N 4.862 124.779 119.914 0.004 0.000 2.495 93 V HA 0.597 4.719 4.120 0.003 0.000 0.298 93 V C -0.374 175.825 176.094 0.174 0.000 1.031 93 V CA -0.821 61.478 62.300 -0.001 0.000 0.871 93 V CB 1.630 33.331 31.823 -0.204 0.000 0.988 93 V HN 0.807 nan 8.190 nan 0.000 0.432 94 I N 3.051 123.684 120.570 0.104 0.000 2.498 94 I HA 0.384 4.556 4.170 0.003 0.000 0.290 94 I C -0.866 175.192 176.117 -0.100 0.000 1.032 94 I CA -0.496 60.787 61.300 -0.029 0.000 1.073 94 I CB 2.264 40.121 38.000 -0.238 0.000 1.251 94 I HN 0.522 nan 8.210 nan 0.000 0.426 95 D N 5.421 125.689 120.400 -0.220 0.000 2.380 95 D HA 0.133 4.774 4.640 0.003 0.000 0.230 95 D C 0.419 176.485 176.300 -0.389 0.000 1.154 95 D CA 0.010 53.831 54.000 -0.299 0.000 0.859 95 D CB 0.585 41.188 40.800 -0.328 0.000 1.045 95 D HN 0.465 nan 8.370 nan 0.000 0.495 96 H N 2.764 121.731 119.070 -0.171 0.000 2.538 96 H HA 0.186 4.743 4.556 0.002 0.000 0.286 96 H C 1.592 176.840 175.328 -0.133 0.000 1.035 96 H CA 0.608 56.590 56.048 -0.112 0.000 1.169 96 H CB 0.801 30.541 29.762 -0.037 0.000 1.417 96 H HN 0.758 nan 8.280 nan 0.000 0.567 97 G N 2.023 110.755 108.800 -0.113 0.000 3.206 97 G HA2 -0.382 3.579 3.960 0.003 0.000 0.217 97 G HA3 -0.382 3.579 3.960 0.003 0.000 0.217 97 G C 1.051 175.883 174.900 -0.114 0.000 1.350 97 G CA 0.606 45.645 45.100 -0.102 0.000 0.836 97 G HN 0.523 nan 8.290 nan 0.000 0.548 98 D N 0.797 121.149 120.400 -0.081 0.000 2.407 98 D HA 0.278 4.919 4.640 0.003 0.000 0.208 98 D C 1.114 177.363 176.300 -0.085 0.000 1.083 98 D CA 0.960 54.915 54.000 -0.074 0.000 0.844 98 D CB 0.118 40.889 40.800 -0.048 0.000 0.967 98 D HN 1.062 nan 8.370 nan 0.000 0.506 99 R N -1.489 118.947 120.500 -0.106 0.000 2.712 99 R HA 0.483 4.825 4.340 0.003 0.000 0.272 99 R C -1.727 174.525 176.300 -0.079 0.000 1.032 99 R CA -0.899 55.171 56.100 -0.050 0.000 0.874 99 R CB 0.210 30.556 30.300 0.076 0.000 1.256 99 R HN -0.159 nan 8.270 nan 0.000 0.468 100 F N 0.787 120.845 119.950 0.179 0.000 2.399 100 F HA 0.379 4.907 4.527 0.002 0.000 0.334 100 F C 0.501 176.342 175.800 0.069 0.000 1.097 100 F CA -0.497 57.569 58.000 0.109 0.000 1.076 100 F CB 1.950 40.968 39.000 0.031 0.000 1.162 100 F HN 0.372 nan 8.300 nan 0.000 0.495 101 Q N 3.502 123.430 119.800 0.213 0.000 2.325 101 Q HA 0.564 4.906 4.340 0.003 0.000 0.262 101 Q C -1.577 174.303 176.000 -0.200 0.000 0.968 101 Q CA -0.727 55.004 55.803 -0.119 0.000 0.877 101 Q CB 1.166 29.947 28.738 0.071 0.000 1.253 101 Q HN 0.606 nan 8.270 nan 0.000 0.448 102 I N 3.566 123.912 120.570 -0.374 0.000 2.406 102 I HA 0.471 4.643 4.170 0.003 0.000 0.290 102 I C -0.320 175.471 176.117 -0.543 0.000 0.999 102 I CA -0.339 60.727 61.300 -0.391 0.000 1.124 102 I CB 1.795 39.581 38.000 -0.357 0.000 1.289 102 I HN 0.410 nan 8.210 nan 0.000 0.441 103 R N 5.004 125.205 120.500 -0.500 0.000 2.599 103 R HA 0.678 5.019 4.340 0.003 0.000 0.295 103 R C -0.971 175.023 176.300 -0.510 0.000 0.963 103 R CA -0.616 55.204 56.100 -0.467 0.000 0.883 103 R CB 2.000 32.160 30.300 -0.235 0.000 1.171 103 R HN 0.423 nan 8.270 nan 0.000 0.450 104 F N 0.036 119.917 119.950 -0.116 0.000 2.690 104 F HA 0.226 4.755 4.527 0.002 0.000 0.332 104 F C 1.604 177.276 175.800 -0.213 0.000 1.215 104 F CA -0.719 57.163 58.000 -0.196 0.000 1.086 104 F CB 0.598 39.328 39.000 -0.450 0.000 1.828 104 F HN 0.427 nan 8.300 nan 0.000 0.519 105 D N -1.390 118.943 120.400 -0.113 0.000 2.305 105 D HA 0.023 4.665 4.640 0.003 0.000 0.206 105 D C -0.468 175.656 176.300 -0.294 0.000 0.974 105 D CA 1.239 55.048 54.000 -0.319 0.000 0.871 105 D CB 0.283 40.727 40.800 -0.594 0.000 0.947 105 D HN 0.264 nan 8.370 nan 0.000 0.516 106 Y N -0.604 119.675 120.300 -0.036 0.000 2.634 106 Y HA 0.462 5.015 4.550 0.005 0.000 0.340 106 Y C 1.079 176.968 175.900 -0.019 0.000 1.058 106 Y CA -1.013 57.064 58.100 -0.039 0.000 1.081 106 Y CB 2.146 40.567 38.460 -0.065 0.000 1.295 106 Y HN 0.003 nan 8.280 nan 0.000 0.487 107 G N 0.691 109.591 108.800 0.167 0.000 2.760 107 G HA2 -0.105 3.857 3.960 0.003 0.000 0.246 107 G HA3 -0.105 3.857 3.960 0.003 0.000 0.246 107 G C -0.468 174.466 174.900 0.058 0.000 1.359 107 G CA -0.565 44.590 45.100 0.091 0.000 0.861 107 G HN 0.975 nan 8.290 nan 0.000 0.541 108 T N -1.450 113.132 114.554 0.047 0.000 2.913 108 T HA 0.660 5.011 4.350 0.003 0.000 0.287 108 T C 0.846 175.539 174.700 -0.012 0.000 1.008 108 T CA 0.448 62.569 62.100 0.035 0.000 1.067 108 T CB 1.349 70.253 68.868 0.061 0.000 0.996 108 T HN 1.452 nan 8.240 nan 0.000 0.513 109 S N 1.291 116.955 115.700 -0.061 0.000 2.568 109 S HA 0.278 4.749 4.470 0.003 0.000 0.282 109 S C 0.074 174.500 174.600 -0.291 0.000 1.338 109 S CA -0.521 57.521 58.200 -0.263 0.000 1.045 109 S CB -0.225 62.710 63.200 -0.442 0.000 0.873 109 S HN 0.571 nan 8.310 nan 0.000 0.516 110 I N 2.262 122.583 120.570 -0.415 0.000 2.359 110 I HA 0.314 4.485 4.170 0.003 0.000 0.294 110 I C -0.781 175.059 176.117 -0.461 0.000 0.987 110 I CA -0.262 60.848 61.300 -0.317 0.000 1.225 110 I CB 0.585 38.351 38.000 -0.390 0.000 1.366 110 I HN 0.481 nan 8.210 nan 0.000 0.466 111 Y N 5.903 126.139 120.300 -0.106 0.000 2.331 111 Y HA 0.409 4.960 4.550 0.002 0.000 0.338 111 Y C -0.728 175.178 175.900 0.009 0.000 0.976 111 Y CA -0.546 57.531 58.100 -0.038 0.000 1.137 111 Y CB 1.057 39.491 38.460 -0.043 0.000 1.172 111 Y HN 0.425 nan 8.280 nan 0.000 0.478 112 Y N 4.101 124.426 120.300 0.042 0.000 2.345 112 Y HA 0.381 4.933 4.550 0.003 0.000 0.331 112 Y C -0.289 175.721 175.900 0.183 0.000 0.959 112 Y CA -1.105 57.037 58.100 0.070 0.000 1.204 112 Y CB 0.564 39.034 38.460 0.017 0.000 1.135 112 Y HN 0.644 nan 8.280 nan 0.000 0.477 113 N N 5.852 124.460 118.700 -0.154 0.000 2.492 113 N HA 0.060 4.801 4.740 0.003 0.000 0.262 113 N C -0.751 174.712 175.510 -0.078 0.000 1.202 113 N CA -0.200 52.790 53.050 -0.099 0.000 0.926 113 N CB 0.735 39.144 38.487 -0.130 0.000 1.078 113 N HN 0.503 nan 8.380 nan 0.000 0.454 114 K N 1.996 122.425 120.400 0.048 0.000 2.436 114 K HA 0.026 4.348 4.320 0.003 0.000 0.275 114 K C 0.741 177.398 176.600 0.096 0.000 0.999 114 K CA 0.460 56.844 56.287 0.161 0.000 0.980 114 K CB 0.910 33.442 32.500 0.054 0.000 0.919 114 K HN 0.550 nan 8.250 nan 0.000 0.484 115 R N 1.480 122.083 120.500 0.172 0.000 2.342 115 R HA 0.264 4.605 4.340 0.003 0.000 0.204 115 R C 0.225 176.600 176.300 0.125 0.000 0.882 115 R CA 0.095 56.266 56.100 0.118 0.000 1.041 115 R CB 0.534 30.918 30.300 0.140 0.000 1.188 115 R HN 0.444 nan 8.270 nan 0.000 0.598 116 I N 1.921 122.593 120.570 0.171 0.000 2.389 116 I HA 0.196 4.368 4.170 0.003 0.000 0.288 116 I C -0.259 175.940 176.117 0.138 0.000 0.999 116 I CA -0.744 60.640 61.300 0.141 0.000 1.129 116 I CB 1.998 40.090 38.000 0.152 0.000 1.288 116 I HN -0.125 nan 8.210 nan 0.000 0.444 117 K N 7.321 127.777 120.400 0.094 0.000 2.083 117 K HA 0.274 4.596 4.320 0.003 0.000 0.246 117 K C -0.677 175.975 176.600 0.087 0.000 1.160 117 K CA 0.283 56.618 56.287 0.079 0.000 1.060 117 K CB 0.192 32.722 32.500 0.051 0.000 1.417 117 K HN 0.605 nan 8.250 nan 0.000 0.329 118 E N 1.947 122.219 120.200 0.119 0.000 2.375 118 E HA 0.195 4.547 4.350 0.003 0.000 0.280 118 E C -1.314 175.388 176.600 0.170 0.000 0.972 118 E CA -1.032 55.442 56.400 0.123 0.000 0.782 118 E CB 1.325 31.096 29.700 0.119 0.000 1.229 118 E HN 0.411 nan 8.360 nan 0.000 0.439 119 N N 0.514 119.308 118.700 0.157 0.000 2.515 119 N HA 0.391 5.133 4.740 0.003 0.000 0.279 119 N C -0.699 174.959 175.510 0.247 0.000 1.164 119 N CA -0.231 52.945 53.050 0.209 0.000 0.982 119 N CB 1.323 39.904 38.487 0.157 0.000 1.170 119 N HN 0.516 nan 8.380 nan 0.000 0.474 120 A N 0.326 123.360 122.820 0.356 0.000 2.409 120 A HA 0.527 4.848 4.320 0.003 0.000 0.262 120 A C 0.651 178.366 177.584 0.218 0.000 1.113 120 A CA -0.138 52.089 52.037 0.317 0.000 0.790 120 A CB 0.150 19.423 19.000 0.455 0.000 1.046 120 A HN 0.730 nan 8.150 nan 0.000 0.496 121 A N 1.479 124.371 122.820 0.121 0.000 2.469 121 A HA 0.673 4.995 4.320 0.003 0.000 0.245 121 A C 0.668 178.253 177.584 0.002 0.000 1.221 121 A CA 0.877 52.957 52.037 0.073 0.000 0.946 121 A CB -0.139 18.900 19.000 0.065 0.000 1.049 121 A HN 2.291 nan 8.150 nan 0.000 0.529 122 A N -0.625 122.168 122.820 -0.044 0.000 2.597 122 A HA 0.670 4.992 4.320 0.003 0.000 0.292 122 A C -1.656 175.783 177.584 -0.241 0.000 1.057 122 A CA -0.393 51.564 52.037 -0.134 0.000 0.674 122 A CB 0.492 19.450 19.000 -0.071 0.000 1.278 122 A HN 0.279 nan 8.150 nan 0.000 0.416 123 I N 0.884 121.263 120.570 -0.318 0.000 2.466 123 I HA 0.619 4.791 4.170 0.003 0.000 0.289 123 I C 0.364 176.382 176.117 -0.165 0.000 1.026 123 I CA -0.545 60.494 61.300 -0.435 0.000 1.078 123 I CB 1.968 39.566 38.000 -0.670 0.000 1.249 123 I HN 0.873 nan 8.210 nan 0.000 0.429 124 A N 5.599 128.384 122.820 -0.059 0.000 2.320 124 A HA 0.761 5.082 4.320 0.003 0.000 0.334 124 A C -1.674 176.027 177.584 0.195 0.000 1.147 124 A CA -0.375 51.703 52.037 0.069 0.000 0.820 124 A CB 1.357 20.390 19.000 0.055 0.000 1.218 124 A HN 0.610 nan 8.150 nan 0.000 0.482 125 Y N 2.482 122.778 120.300 -0.008 0.000 2.331 125 Y HA 0.480 5.032 4.550 0.002 0.000 0.326 125 Y C -1.372 174.416 175.900 -0.185 0.000 1.020 125 Y CA -2.096 55.898 58.100 -0.176 0.000 1.136 125 Y CB 1.276 39.743 38.460 0.011 0.000 1.157 125 Y HN 0.667 nan 8.280 nan 0.000 0.444 126 N N 4.208 122.807 118.700 -0.168 0.000 2.269 126 N HA 0.872 5.613 4.740 0.003 0.000 0.304 126 N C -1.543 173.781 175.510 -0.309 0.000 1.072 126 N CA -0.439 52.470 53.050 -0.235 0.000 0.802 126 N CB 2.159 40.587 38.487 -0.100 0.000 1.348 126 N HN 0.754 nan 8.380 nan 0.000 0.484 127 A N 0.685 123.316 122.820 -0.315 0.000 2.580 127 A HA 0.296 4.618 4.320 0.003 0.000 0.301 127 A C -0.119 177.331 177.584 -0.223 0.000 1.054 127 A CA -0.463 51.407 52.037 -0.278 0.000 0.751 127 A CB 0.906 19.704 19.000 -0.337 0.000 1.275 127 A HN 0.487 nan 8.150 nan 0.000 0.403 128 E N 0.425 120.521 120.200 -0.174 0.000 2.276 128 E HA 0.021 4.372 4.350 0.003 0.000 0.193 128 E C 0.075 176.594 176.600 -0.135 0.000 0.983 128 E CA 0.891 57.209 56.400 -0.137 0.000 0.861 128 E CB 0.377 30.009 29.700 -0.112 0.000 0.817 128 E HN 0.583 nan 8.360 nan 0.000 0.485 129 N N 0.331 118.938 118.700 -0.155 0.000 2.666 129 N HA -0.009 4.733 4.740 0.003 0.000 0.253 129 N C -1.264 174.137 175.510 -0.182 0.000 1.621 129 N CA 0.018 52.979 53.050 -0.147 0.000 0.785 129 N CB 0.643 39.050 38.487 -0.133 0.000 1.332 129 N HN -0.216 nan 8.380 nan 0.000 0.514 130 S N 0.515 116.101 115.700 -0.190 0.000 2.553 130 S HA -0.064 4.408 4.470 0.003 0.000 0.293 130 S C 1.158 175.616 174.600 -0.236 0.000 1.296 130 S CA -0.050 58.025 58.200 -0.208 0.000 1.046 130 S CB 0.320 63.448 63.200 -0.120 0.000 0.810 130 S HN 0.512 nan 8.310 nan 0.000 0.505 131 L N 5.096 126.064 121.223 -0.425 0.000 2.558 131 L HA 0.431 4.772 4.340 0.003 0.000 0.225 131 L C -0.109 176.601 176.870 -0.265 0.000 1.128 131 L CA 0.970 55.510 54.840 -0.501 0.000 0.868 131 L CB -0.318 41.294 42.059 -0.745 0.000 1.006 131 L HN 0.660 nan 8.230 nan 0.000 0.454 132 F N -2.175 117.807 119.950 0.053 0.000 2.671 132 F HA 0.443 4.971 4.527 0.001 0.000 0.373 132 F C 0.974 176.847 175.800 0.121 0.000 1.122 132 F CA -1.143 56.921 58.000 0.108 0.000 1.082 132 F CB 0.785 39.865 39.000 0.135 0.000 1.399 132 F HN -0.250 nan 8.300 nan 0.000 0.509 133 S N -0.422 115.486 115.700 0.348 0.000 2.652 133 S HA 0.465 4.937 4.470 0.003 0.000 0.270 133 S C -0.562 174.179 174.600 0.234 0.000 1.243 133 S CA -0.614 57.703 58.200 0.196 0.000 0.999 133 S CB 1.612 64.871 63.200 0.098 0.000 0.973 133 S HN 0.516 nan 8.310 nan 0.000 0.544 134 S N 2.381 118.154 115.700 0.122 0.000 2.707 134 S HA 0.593 5.064 4.470 0.003 0.000 0.312 134 S C -2.341 172.184 174.600 -0.125 0.000 1.116 134 S CA -1.303 56.946 58.200 0.080 0.000 1.078 134 S CB 0.551 63.816 63.200 0.108 0.000 0.997 134 S HN 0.773 nan 8.310 nan 0.000 0.477 135 P HA 0.516 nan 4.420 nan 0.000 0.302 135 P C -0.780 176.443 177.300 -0.129 0.000 1.307 135 P CA -0.565 62.257 63.100 -0.463 0.000 0.754 135 P CB 0.532 31.578 31.700 -1.089 0.000 1.298 136 V N -4.420 115.459 119.914 -0.058 0.000 2.628 136 V HA 0.511 4.633 4.120 0.003 0.000 0.306 136 V C 0.067 176.141 176.094 -0.033 0.000 1.045 136 V CA -0.616 61.643 62.300 -0.068 0.000 0.905 136 V CB 0.976 32.703 31.823 -0.160 0.000 0.997 136 V HN 0.469 nan 8.190 nan 0.000 0.436 137 T N 3.294 117.841 114.554 -0.013 0.000 2.907 137 T HA 0.550 4.902 4.350 0.003 0.000 0.298 137 T C -0.247 174.438 174.700 -0.026 0.000 1.017 137 T CA -0.015 62.117 62.100 0.055 0.000 1.118 137 T CB 1.113 70.010 68.868 0.048 0.000 0.948 137 T HN 0.768 nan 8.240 nan 0.000 0.531 138 V N 4.229 124.141 119.914 -0.004 0.000 2.488 138 V HA 0.308 4.429 4.120 0.003 0.000 0.293 138 V C -0.732 175.394 176.094 0.053 0.000 1.027 138 V CA -0.975 61.323 62.300 -0.003 0.000 0.862 138 V CB 1.915 33.729 31.823 -0.014 0.000 1.008 138 V HN 0.859 nan 8.190 nan 0.000 0.428 139 D N 3.722 124.141 120.400 0.030 0.000 2.303 139 D HA 0.519 5.161 4.640 0.003 0.000 0.236 139 D C -0.726 175.594 176.300 0.034 0.000 1.068 139 D CA -0.136 53.856 54.000 -0.013 0.000 0.830 139 D CB 2.863 43.640 40.800 -0.038 0.000 1.109 139 D HN 0.277 nan 8.370 nan 0.000 0.496 140 V N 3.857 123.785 119.914 0.023 0.000 2.448 140 V HA 0.243 4.364 4.120 0.003 0.000 0.295 140 V C -0.005 176.067 176.094 -0.037 0.000 1.025 140 V CA -0.742 61.657 62.300 0.165 0.000 0.859 140 V CB 1.772 33.797 31.823 0.337 0.000 0.988 140 V HN 0.498 nan 8.190 nan 0.000 0.431 141 H N 2.925 122.082 119.070 0.145 0.000 2.529 141 H HA 0.353 4.911 4.556 0.002 0.000 0.348 141 H C 0.996 176.336 175.328 0.019 0.000 1.152 141 H CA -0.128 55.959 56.048 0.065 0.000 1.202 141 H CB 2.406 32.188 29.762 0.032 0.000 1.562 141 H HN 0.735 nan 8.280 nan 0.000 0.515 142 G N 1.921 110.789 108.800 0.113 0.000 2.464 142 G HA2 0.075 4.036 3.960 0.003 0.000 0.217 142 G HA3 0.075 4.036 3.960 0.003 0.000 0.217 142 G C 0.552 175.449 174.900 -0.006 0.000 1.138 142 G CA 0.478 45.596 45.100 0.030 0.000 0.793 142 G HN 0.534 nan 8.290 nan 0.000 0.539 143 L N -3.335 117.907 121.223 0.032 0.000 2.491 143 L HA 0.619 4.960 4.340 0.003 0.000 0.254 143 L C -0.881 175.974 176.870 -0.025 0.000 1.048 143 L CA -1.427 53.404 54.840 -0.015 0.000 0.855 143 L CB 1.507 43.558 42.059 -0.014 0.000 1.466 143 L HN -0.206 nan 8.230 nan 0.000 0.409 144 L N 3.603 124.786 121.223 -0.067 0.000 2.477 144 L HA 0.366 4.708 4.340 0.003 0.000 0.272 144 L C -1.959 174.855 176.870 -0.094 0.000 1.157 144 L CA -0.713 54.060 54.840 -0.111 0.000 0.889 144 L CB 0.258 42.270 42.059 -0.079 0.000 1.158 144 L HN 0.661 nan 8.230 nan 0.000 0.473 145 P HA 0.351 nan 4.420 nan 0.000 0.276 145 P C -2.694 174.572 177.300 -0.057 0.000 1.244 145 P CA -1.651 61.406 63.100 -0.071 0.000 0.801 145 P CB -0.166 31.489 31.700 -0.074 0.000 1.006 146 P HA 0.073 nan 4.420 nan 0.000 0.264 146 P C -0.371 176.914 177.300 -0.025 0.000 1.183 146 P CA 0.634 63.723 63.100 -0.019 0.000 0.763 146 P CB 0.211 31.907 31.700 -0.007 0.000 0.807 147 L N 5.213 126.422 121.223 -0.024 0.000 2.343 147 L HA 0.494 4.835 4.340 0.003 0.000 0.275 147 L C -1.322 175.540 176.870 -0.013 0.000 1.056 147 L CA -1.865 52.961 54.840 -0.024 0.000 0.804 147 L CB 0.551 42.595 42.059 -0.025 0.000 1.203 147 L HN 0.352 nan 8.230 nan 0.000 0.440 148 P HA 0.353 nan 4.420 nan 0.000 0.278 148 P C -2.286 175.011 177.300 -0.005 0.000 1.266 148 P CA -1.332 61.765 63.100 -0.005 0.000 0.807 148 P CB 0.314 32.012 31.700 -0.003 0.000 1.094 149 P HA 0.036 nan 4.420 nan 0.000 0.220 149 P C -0.646 176.654 177.300 -0.001 0.000 1.148 149 P CA 1.400 64.499 63.100 -0.002 0.000 0.803 149 P CB 0.012 31.712 31.700 -0.001 0.000 0.782 150 A N 0.000 122.820 122.820 -0.001 0.000 2.254 150 A HA 0.000 4.322 4.320 0.003 0.000 0.244 150 A CA 0.000 52.037 52.037 0.001 0.000 0.836 150 A CB 0.000 19.002 19.000 0.003 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486