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_C 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 0.000 176.056 176.300 -0.407 0.000 1.140 1 M CA 0.000 55.122 55.300 -0.297 0.000 0.988 1 M CB 0.000 32.462 32.600 -0.230 0.000 1.302 2 L N 5.886 126.822 121.223 -0.478 0.000 2.276 2 L HA 0.750 5.092 4.340 0.003 0.000 0.286 2 L C -1.948 174.541 176.870 -0.634 0.000 1.061 2 L CA 0.264 54.842 54.840 -0.437 0.000 0.807 2 L CB 0.573 42.438 42.059 -0.324 0.000 1.177 2 L HN 0.704 nan 8.230 nan 0.000 0.429 3 Y N 2.872 123.030 120.300 -0.236 0.000 2.536 3 Y HA 0.479 5.031 4.550 0.003 0.000 0.347 3 Y C -0.623 175.111 175.900 -0.276 0.000 1.000 3 Y CA -0.615 57.373 58.100 -0.187 0.000 1.051 3 Y CB 1.690 40.103 38.460 -0.078 0.000 1.259 3 Y HN 0.548 nan 8.280 nan 0.000 0.468 4 H N 2.265 121.448 119.070 0.188 0.000 2.718 4 H HA 0.346 4.904 4.556 0.003 0.000 0.295 4 H C -1.264 174.121 175.328 0.095 0.000 1.051 4 H CA -0.731 55.346 56.048 0.047 0.000 1.260 4 H CB 1.086 30.860 29.762 0.020 0.000 1.403 4 H HN 0.342 nan 8.280 nan 0.000 0.488 5 L N 4.785 126.094 121.223 0.142 0.000 2.261 5 L HA 0.340 4.681 4.340 0.003 0.000 0.289 5 L C -1.367 175.657 176.870 0.257 0.000 1.059 5 L CA -0.196 54.779 54.840 0.224 0.000 0.816 5 L CB -0.606 41.542 42.059 0.149 0.000 1.191 5 L HN 0.319 nan 8.230 nan 0.000 0.431 6 F N 3.842 123.950 119.950 0.262 0.000 2.371 6 F HA 0.351 4.879 4.527 0.002 0.000 0.329 6 F C 0.653 176.542 175.800 0.148 0.000 1.107 6 F CA -0.352 57.783 58.000 0.224 0.000 1.137 6 F CB 1.010 40.068 39.000 0.096 0.000 1.214 6 F HN 0.244 nan 8.300 nan 0.000 0.536 7 V N 4.126 124.053 119.914 0.021 0.000 2.788 7 V HA -0.001 4.121 4.120 0.003 0.000 0.307 7 V C 0.396 176.341 176.094 -0.249 0.000 1.069 7 V CA -0.267 61.666 62.300 -0.612 0.000 1.173 7 V CB 0.012 31.450 31.823 -0.642 0.000 0.925 7 V HN 0.880 nan 8.190 nan 0.000 0.492 8 N N 3.825 122.350 118.700 -0.293 0.000 2.735 8 N HA -0.209 4.533 4.740 0.003 0.000 0.248 8 N C -0.287 175.194 175.510 -0.048 0.000 1.083 8 N CA 1.568 54.534 53.050 -0.140 0.000 0.703 8 N CB -1.270 37.141 38.487 -0.127 0.000 1.005 8 N HN 0.943 nan 8.380 nan 0.000 0.550 9 N N -0.802 117.905 118.700 0.011 0.000 3.316 9 N HA 0.451 5.193 4.740 0.003 0.000 0.300 9 N C -1.236 174.328 175.510 0.090 0.000 1.567 9 N CA -0.544 52.540 53.050 0.057 0.000 0.821 9 N CB 1.223 39.772 38.487 0.104 0.000 1.748 9 N HN 0.221 nan 8.380 nan 0.000 0.603 10 Q N -0.916 118.937 119.800 0.088 0.000 2.854 10 Q HA 0.661 5.003 4.340 0.003 0.000 0.331 10 Q C -1.766 174.269 176.000 0.058 0.000 0.859 10 Q CA -0.926 54.913 55.803 0.060 0.000 0.787 10 Q CB 1.991 30.734 28.738 0.008 0.000 1.410 10 Q HN 0.323 nan 8.270 nan 0.000 0.510 11 V N -2.518 117.381 119.914 -0.025 0.000 2.777 11 V HA 0.591 4.713 4.120 0.003 0.000 0.306 11 V C -1.244 174.757 176.094 -0.154 0.000 1.112 11 V CA -0.923 61.342 62.300 -0.059 0.000 0.917 11 V CB 1.770 33.530 31.823 -0.105 0.000 1.018 11 V HN 0.753 nan 8.190 nan 0.000 0.426 12 K N 4.216 124.568 120.400 -0.081 0.000 2.276 12 K HA 0.591 4.913 4.320 0.003 0.000 0.285 12 K C -0.560 175.974 176.600 -0.110 0.000 1.062 12 K CA -0.484 55.762 56.287 -0.068 0.000 0.918 12 K CB 1.252 33.757 32.500 0.008 0.000 1.055 12 K HN 0.705 nan 8.250 nan 0.000 0.477 13 L N 3.071 124.203 121.223 -0.151 0.000 2.439 13 L HA -0.001 4.341 4.340 0.003 0.000 0.269 13 L C 1.671 178.607 176.870 0.109 0.000 1.179 13 L CA -0.209 54.569 54.840 -0.104 0.000 0.828 13 L CB 0.678 42.705 42.059 -0.054 0.000 1.106 13 L HN 0.654 nan 8.230 nan 0.000 0.467 14 Q N 2.799 122.749 119.800 0.249 0.000 2.079 14 Q HA -0.059 4.283 4.340 0.003 0.000 0.200 14 Q C -0.171 175.904 176.000 0.126 0.000 0.974 14 Q CA 1.672 57.582 55.803 0.178 0.000 0.840 14 Q CB 0.179 29.021 28.738 0.173 0.000 0.898 14 Q HN 0.738 nan 8.270 nan 0.000 0.430 15 N N 0.174 118.959 118.700 0.141 0.000 2.312 15 N HA 0.231 4.973 4.740 0.003 0.000 0.296 15 N C -1.513 174.078 175.510 0.135 0.000 1.193 15 N CA -0.913 52.205 53.050 0.114 0.000 0.773 15 N CB 1.202 39.750 38.487 0.102 0.000 1.435 15 N HN 0.010 nan 8.380 nan 0.000 0.484 16 D N 0.676 121.149 120.400 0.122 0.000 2.372 16 D HA 0.029 4.671 4.640 0.003 0.000 0.243 16 D C -0.682 175.748 176.300 0.217 0.000 1.121 16 D CA 0.386 54.481 54.000 0.159 0.000 0.898 16 D CB 0.672 41.547 40.800 0.126 0.000 1.202 16 D HN 0.266 nan 8.370 nan 0.000 0.428 17 F N 2.472 122.501 119.950 0.132 0.000 2.434 17 F HA 0.126 4.655 4.527 0.003 0.000 0.358 17 F C 0.791 176.687 175.800 0.160 0.000 1.136 17 F CA -0.208 57.897 58.000 0.175 0.000 1.157 17 F CB 0.049 39.219 39.000 0.284 0.000 1.167 17 F HN 0.193 nan 8.300 nan 0.000 0.539 18 K N 5.577 125.873 120.400 -0.173 0.000 2.263 18 K HA 0.687 5.009 4.320 0.003 0.000 0.249 18 K C -3.114 173.336 176.600 -0.251 0.000 1.076 18 K CA -2.456 53.756 56.287 -0.124 0.000 0.884 18 K CB 0.985 33.459 32.500 -0.044 0.000 1.394 18 K HN 0.101 nan 8.250 nan 0.000 0.476 19 P HA -0.060 nan 4.420 nan 0.000 0.260 19 P C -0.647 176.546 177.300 -0.178 0.000 1.172 19 P CA 0.948 63.944 63.100 -0.172 0.000 0.760 19 P CB 0.287 31.924 31.700 -0.105 0.000 0.773 20 E N -0.708 119.365 120.200 -0.211 0.000 4.207 20 E HA -0.123 4.229 4.350 0.003 0.000 0.382 20 E C 0.008 176.474 176.600 -0.223 0.000 0.552 20 E CA 0.799 57.095 56.400 -0.172 0.000 1.616 20 E CB -1.918 27.721 29.700 -0.101 0.000 1.908 20 E HN 0.432 nan 8.360 nan 0.000 0.413 21 S N 0.871 116.346 115.700 -0.375 0.000 2.560 21 S HA 0.332 4.804 4.470 0.003 0.000 0.284 21 S C 0.382 174.759 174.600 -0.372 0.000 1.327 21 S CA 0.136 58.044 58.200 -0.486 0.000 1.055 21 S CB 1.301 63.860 63.200 -1.068 0.000 0.868 21 S HN 0.150 nan 8.310 nan 0.000 0.506 22 V N 1.669 121.613 119.914 0.051 0.000 2.709 22 V HA 0.772 4.894 4.120 0.003 0.000 0.308 22 V C -0.205 176.211 176.094 0.536 0.000 1.062 22 V CA -0.879 61.574 62.300 0.255 0.000 0.901 22 V CB 1.685 33.553 31.823 0.076 0.000 1.003 22 V HN 0.944 nan 8.190 nan 0.000 0.425 23 A N 3.260 126.377 122.820 0.494 0.000 2.319 23 A HA 0.901 5.223 4.320 0.003 0.000 0.310 23 A C -0.099 177.573 177.584 0.146 0.000 1.152 23 A CA -0.327 51.900 52.037 0.316 0.000 0.783 23 A CB 1.334 20.435 19.000 0.168 0.000 1.184 23 A HN 1.426 nan 8.150 nan 0.000 0.474 24 A N 3.695 126.585 122.820 0.116 0.000 2.316 24 A HA 0.647 4.969 4.320 0.003 0.000 0.324 24 A C -0.413 177.137 177.584 -0.057 0.000 1.375 24 A CA -0.290 51.761 52.037 0.022 0.000 0.882 24 A CB -0.240 18.801 19.000 0.067 0.000 1.152 24 A HN 0.735 nan 8.150 nan 0.000 0.512 25 I N 2.534 123.011 120.570 -0.154 0.000 2.325 25 I HA 0.372 4.544 4.170 0.003 0.000 0.291 25 I C 0.378 176.345 176.117 -0.250 0.000 1.019 25 I CA -0.038 61.108 61.300 -0.257 0.000 1.302 25 I CB 0.998 38.700 38.000 -0.496 0.000 1.401 25 I HN 0.582 nan 8.210 nan 0.000 0.485 26 R N 4.089 124.470 120.500 -0.198 0.000 2.532 26 R HA 0.454 4.796 4.340 0.003 0.000 0.297 26 R C -0.790 175.419 176.300 -0.151 0.000 0.984 26 R CA -0.581 55.417 56.100 -0.170 0.000 0.884 26 R CB 2.360 32.604 30.300 -0.093 0.000 1.182 26 R HN 0.631 nan 8.270 nan 0.000 0.442 27 S N 0.237 115.832 115.700 -0.175 0.000 2.646 27 S HA 0.189 4.661 4.470 0.003 0.000 0.276 27 S C 0.938 175.552 174.600 0.024 0.000 1.222 27 S CA -0.506 57.658 58.200 -0.059 0.000 1.014 27 S CB 1.138 64.319 63.200 -0.032 0.000 0.991 27 S HN 0.675 nan 8.310 nan 0.000 0.533 28 S N 1.739 117.482 115.700 0.071 0.000 2.539 28 S HA 0.495 4.967 4.470 0.003 0.000 0.221 28 S C 0.801 175.465 174.600 0.106 0.000 0.987 28 S CA 0.147 58.389 58.200 0.070 0.000 0.929 28 S CB 0.463 63.691 63.200 0.048 0.000 0.832 28 S HN 0.905 nan 8.310 nan 0.000 0.492 29 A N 0.586 123.505 122.820 0.164 0.000 1.857 29 A HA 0.576 4.898 4.320 0.003 0.000 0.198 29 A C 0.337 178.098 177.584 0.294 0.000 1.775 29 A CA -0.175 51.971 52.037 0.183 0.000 1.281 29 A CB -0.131 18.944 19.000 0.125 0.000 1.355 29 A HN 0.891 nan 8.150 nan 0.000 0.417 30 F N 1.695 121.748 119.950 0.171 0.000 2.110 30 F HA -0.173 4.356 4.527 0.003 0.000 0.384 30 F C -1.253 174.601 175.800 0.090 0.000 1.145 30 F CA 0.010 58.117 58.000 0.178 0.000 1.279 30 F CB -1.032 38.075 39.000 0.178 0.000 1.963 30 F HN 0.365 nan 8.300 nan 0.000 0.745 31 N N 5.399 123.816 118.700 -0.472 0.000 2.527 31 N HA 0.209 4.951 4.740 0.003 0.000 0.236 31 N C 1.069 176.157 175.510 -0.704 0.000 0.999 31 N CA 0.303 53.094 53.050 -0.431 0.000 0.935 31 N CB 1.520 39.864 38.487 -0.239 0.000 1.132 31 N HN 0.633 nan 8.380 nan 0.000 0.511 32 S N 2.057 117.364 115.700 -0.655 0.000 2.441 32 S HA -0.185 4.287 4.470 0.003 0.000 0.242 32 S C 0.938 175.383 174.600 -0.259 0.000 1.018 32 S CA 1.109 59.026 58.200 -0.471 0.000 0.988 32 S CB -0.087 63.045 63.200 -0.113 0.000 0.778 32 S HN 0.479 nan 8.310 nan 0.000 0.498 33 K N 1.456 121.719 120.400 -0.229 0.000 2.593 33 K HA 0.317 4.639 4.320 0.003 0.000 0.208 33 K C 0.687 177.173 176.600 -0.189 0.000 1.051 33 K CA -0.066 56.121 56.287 -0.165 0.000 1.111 33 K CB 0.774 33.206 32.500 -0.112 0.000 0.849 33 K HN 0.398 nan 8.250 nan 0.000 0.479 34 G N 0.103 108.749 108.800 -0.256 0.000 2.476 34 G HA2 0.398 4.360 3.960 0.003 0.000 0.269 34 G HA3 0.398 4.360 3.960 0.003 0.000 0.269 34 G C 0.318 175.070 174.900 -0.248 0.000 1.195 34 G CA -0.436 44.515 45.100 -0.250 0.000 0.843 34 G HN 0.206 nan 8.290 nan 0.000 0.545 35 G N -0.707 107.962 108.800 -0.218 0.000 2.531 35 G HA2 0.427 4.389 3.960 0.003 0.000 0.253 35 G HA3 0.427 4.389 3.960 0.003 0.000 0.253 35 G C 0.288 175.046 174.900 -0.237 0.000 1.439 35 G CA -0.284 44.689 45.100 -0.211 0.000 1.056 35 G HN 0.669 nan 8.290 nan 0.000 0.555 36 T N 0.944 115.378 114.554 -0.201 0.000 2.866 36 T HA 0.343 4.695 4.350 0.003 0.000 0.293 36 T C -0.058 174.531 174.700 -0.185 0.000 1.005 36 T CA 0.752 62.740 62.100 -0.187 0.000 1.162 36 T CB 0.052 68.834 68.868 -0.142 0.000 0.968 36 T HN 0.417 nan 8.240 nan 0.000 0.530 37 T N 3.726 118.170 114.554 -0.184 0.000 2.841 37 T HA 0.545 4.897 4.350 0.003 0.000 0.285 37 T C -0.354 174.284 174.700 -0.104 0.000 0.991 37 T CA -0.624 61.376 62.100 -0.166 0.000 0.966 37 T CB 1.348 70.070 68.868 -0.243 0.000 0.962 37 T HN 0.329 nan 8.240 nan 0.000 0.438 38 V N 3.333 123.155 119.914 -0.154 0.000 2.715 38 V HA 0.693 4.814 4.120 0.003 0.000 0.310 38 V C -1.127 174.790 176.094 -0.296 0.000 1.054 38 V CA -0.903 61.327 62.300 -0.116 0.000 0.928 38 V CB 1.783 33.617 31.823 0.018 0.000 1.007 38 V HN 0.849 nan 8.190 nan 0.000 0.437 39 F N 2.268 122.292 119.950 0.123 0.000 2.539 39 F HA 0.542 5.071 4.527 0.003 0.000 0.318 39 F C 0.098 175.982 175.800 0.141 0.000 1.135 39 F CA -0.596 57.474 58.000 0.116 0.000 0.915 39 F CB 1.998 41.056 39.000 0.096 0.000 1.176 39 F HN 0.360 nan 8.300 nan 0.000 0.440 40 N N 3.289 122.136 118.700 0.245 0.000 2.399 40 N HA 0.349 5.091 4.740 0.003 0.000 0.280 40 N C -1.437 174.121 175.510 0.080 0.000 1.008 40 N CA -0.484 52.709 53.050 0.239 0.000 0.894 40 N CB 1.703 40.316 38.487 0.210 0.000 1.273 40 N HN 0.299 nan 8.380 nan 0.000 0.486 41 F N 2.119 122.066 119.950 -0.005 0.000 2.390 41 F HA 0.384 4.913 4.527 0.002 0.000 0.361 41 F C 0.492 176.300 175.800 0.012 0.000 1.124 41 F CA -0.457 57.500 58.000 -0.073 0.000 1.149 41 F CB 0.598 39.472 39.000 -0.211 0.000 1.160 41 F HN 0.135 nan 8.300 nan 0.000 0.501 42 L N 3.682 124.962 121.223 0.095 0.000 2.307 42 L HA 0.444 4.786 4.340 0.003 0.000 0.284 42 L C 0.575 177.508 176.870 0.105 0.000 1.023 42 L CA -0.764 54.132 54.840 0.093 0.000 0.810 42 L CB 1.607 43.689 42.059 0.038 0.000 1.231 42 L HN 0.651 nan 8.230 nan 0.000 0.423 43 S N 2.183 117.952 115.700 0.116 0.000 2.633 43 S HA 0.281 4.753 4.470 0.003 0.000 0.257 43 S C 1.268 175.912 174.600 0.074 0.000 1.265 43 S CA 0.082 58.350 58.200 0.113 0.000 0.980 43 S CB 1.076 64.341 63.200 0.109 0.000 1.017 43 S HN 0.686 nan 8.310 nan 0.000 0.577 44 A N 0.442 123.303 122.820 0.067 0.000 1.898 44 A HA 0.207 4.529 4.320 0.003 0.000 0.216 44 A C 2.035 179.639 177.584 0.035 0.000 1.181 44 A CA 1.336 53.401 52.037 0.048 0.000 0.620 44 A CB -1.634 17.395 19.000 0.047 0.000 0.819 44 A HN 1.202 nan 8.150 nan 0.000 0.442 45 G N -1.521 107.300 108.800 0.035 0.000 3.210 45 G HA2 0.323 4.284 3.960 0.003 0.000 0.220 45 G HA3 0.323 4.284 3.960 0.003 0.000 0.220 45 G C 0.298 175.207 174.900 0.014 0.000 1.200 45 G CA 0.567 45.681 45.100 0.022 0.000 0.834 45 G HN 0.591 nan 8.290 nan 0.000 0.524 46 E N -1.071 119.141 120.200 0.020 0.000 3.413 46 E HA -0.152 4.200 4.350 0.003 0.000 0.300 46 E C -0.384 176.219 176.600 0.005 0.000 0.891 46 E CA 0.111 56.517 56.400 0.010 0.000 1.050 46 E CB -1.249 28.448 29.700 -0.006 0.000 1.534 46 E HN 0.461 nan 8.360 nan 0.000 0.436 47 N N 0.858 119.572 118.700 0.023 0.000 2.520 47 N HA 0.176 4.918 4.740 0.003 0.000 0.273 47 N C 0.242 175.783 175.510 0.052 0.000 1.155 47 N CA 0.208 53.269 53.050 0.019 0.000 0.967 47 N CB 0.535 39.047 38.487 0.040 0.000 1.092 47 N HN 0.136 nan 8.380 nan 0.000 0.457 48 I N 3.638 124.221 120.570 0.022 0.000 2.293 48 I HA 0.006 4.178 4.170 0.003 0.000 0.299 48 I C 1.602 177.827 176.117 0.181 0.000 1.153 48 I CA -0.134 61.220 61.300 0.091 0.000 1.302 48 I CB 0.204 38.218 38.000 0.023 0.000 1.460 48 I HN 0.362 nan 8.210 nan 0.000 0.552 49 L N 5.537 126.897 121.223 0.229 0.000 2.072 49 L HA 0.026 4.368 4.340 0.003 0.000 0.205 49 L C 0.433 177.505 176.870 0.337 0.000 1.079 49 L CA 1.071 56.103 54.840 0.321 0.000 0.752 49 L CB -0.158 42.127 42.059 0.377 0.000 0.906 49 L HN 0.448 nan 8.230 nan 0.000 0.436 50 L N -0.567 120.761 121.223 0.174 0.000 2.476 50 L HA 0.381 4.723 4.340 0.003 0.000 0.269 50 L C -0.855 176.136 176.870 0.202 0.000 0.965 50 L CA -0.262 54.587 54.840 0.015 0.000 0.845 50 L CB 1.391 43.073 42.059 -0.630 0.000 1.259 50 L HN -0.011 nan 8.230 nan 0.000 0.403 51 H N 6.156 125.282 119.070 0.093 0.000 2.539 51 H HA 0.536 5.093 4.556 0.003 0.000 0.332 51 H C -1.319 174.005 175.328 -0.006 0.000 1.031 51 H CA -0.754 55.376 56.048 0.137 0.000 1.206 51 H CB 1.462 31.390 29.762 0.278 0.000 1.446 51 H HN 0.633 nan 8.280 nan 0.000 0.496 52 I N 4.577 124.965 120.570 -0.303 0.000 2.405 52 I HA 0.037 4.209 4.170 0.003 0.000 0.280 52 I C 0.049 175.865 176.117 -0.501 0.000 1.027 52 I CA -0.338 60.717 61.300 -0.408 0.000 1.161 52 I CB 1.560 39.568 38.000 0.013 0.000 1.300 52 I HN 0.386 nan 8.210 nan 0.000 0.463 53 S N 7.791 123.059 115.700 -0.720 0.000 2.466 53 S HA 0.521 4.993 4.470 0.003 0.000 0.313 53 S C -0.206 174.233 174.600 -0.268 0.000 1.078 53 S CA -0.533 57.384 58.200 -0.471 0.000 1.115 53 S CB -0.120 62.799 63.200 -0.469 0.000 1.006 53 S HN 0.416 nan 8.310 nan 0.000 0.487 54 I N 5.504 126.002 120.570 -0.120 0.000 2.379 54 I HA 0.326 4.498 4.170 0.003 0.000 0.290 54 I C 0.552 176.584 176.117 -0.141 0.000 1.063 54 I CA -0.041 61.242 61.300 -0.029 0.000 1.351 54 I CB 0.501 38.580 38.000 0.131 0.000 1.410 54 I HN 0.384 nan 8.210 nan 0.000 0.505 55 R N 8.072 128.461 120.500 -0.185 0.000 2.402 55 R HA 0.245 4.587 4.340 0.003 0.000 0.290 55 R C -1.859 174.180 176.300 -0.435 0.000 1.321 55 R CA -1.449 54.495 56.100 -0.259 0.000 1.283 55 R CB 0.911 31.104 30.300 -0.178 0.000 1.111 55 R HN 0.419 nan 8.270 nan 0.000 0.578 56 P HA -0.187 nan 4.420 nan 0.000 0.218 56 P C 1.194 178.220 177.300 -0.456 0.000 1.148 56 P CA 1.417 63.920 63.100 -0.994 0.000 0.822 56 P CB 0.329 31.541 31.700 -0.813 0.000 0.784 57 G N -0.181 108.440 108.800 -0.298 0.000 2.509 57 G HA2 -0.193 3.769 3.960 0.003 0.000 0.218 57 G HA3 -0.193 3.769 3.960 0.003 0.000 0.218 57 G C 1.377 176.198 174.900 -0.132 0.000 1.124 57 G CA 0.227 45.221 45.100 -0.178 0.000 0.776 57 G HN 0.362 nan 8.290 nan 0.000 0.547 58 E N -0.095 120.018 120.200 -0.145 0.000 2.583 58 E HA 0.055 4.407 4.350 0.003 0.000 0.213 58 E C 0.638 177.204 176.600 -0.057 0.000 0.989 58 E CA -0.349 56.000 56.400 -0.086 0.000 0.991 58 E CB 0.002 29.654 29.700 -0.080 0.000 1.040 58 E HN 0.200 nan 8.360 nan 0.000 0.481 59 N N 0.618 119.269 118.700 -0.082 0.000 2.707 59 N HA -0.196 4.546 4.740 0.003 0.000 0.253 59 N C -1.547 174.023 175.510 0.099 0.000 0.998 59 N CA 0.915 53.987 53.050 0.037 0.000 0.751 59 N CB -0.932 37.602 38.487 0.079 0.000 0.920 59 N HN 0.146 nan 8.380 nan 0.000 0.539 60 V N 0.254 120.201 119.914 0.055 0.000 3.147 60 V HA 0.680 4.802 4.120 0.003 0.000 0.306 60 V C -0.927 175.205 176.094 0.062 0.000 1.209 60 V CA -0.941 61.407 62.300 0.080 0.000 1.023 60 V CB 2.017 33.861 31.823 0.034 0.000 1.059 60 V HN 0.147 nan 8.190 nan 0.000 0.435 61 I N 4.191 124.805 120.570 0.072 0.000 2.447 61 I HA 0.512 4.684 4.170 0.003 0.000 0.287 61 I C -0.836 175.208 176.117 -0.121 0.000 1.023 61 I CA -0.858 60.421 61.300 -0.034 0.000 1.083 61 I CB 1.990 39.995 38.000 0.009 0.000 1.245 61 I HN 0.282 nan 8.210 nan 0.000 0.434 62 V N 6.767 126.499 119.914 -0.303 0.000 2.435 62 V HA 0.454 4.575 4.120 0.003 0.000 0.290 62 V C -0.571 175.194 176.094 -0.547 0.000 1.030 62 V CA -0.421 61.724 62.300 -0.259 0.000 0.881 62 V CB 1.532 33.243 31.823 -0.187 0.000 0.983 62 V HN 0.361 nan 8.190 nan 0.000 0.445 63 F N 3.842 123.733 119.950 -0.099 0.000 2.508 63 F HA 0.682 5.210 4.527 0.003 0.000 0.325 63 F C 0.412 176.049 175.800 -0.271 0.000 1.090 63 F CA -0.372 57.474 58.000 -0.257 0.000 0.945 63 F CB 1.784 40.610 39.000 -0.291 0.000 1.156 63 F HN 0.477 nan 8.300 nan 0.000 0.463 64 N N -0.229 118.366 118.700 -0.175 0.000 3.387 64 N HA 0.548 5.290 4.740 0.003 0.000 0.294 64 N C -1.846 173.881 175.510 0.361 0.000 1.519 64 N CA -0.483 52.668 53.050 0.169 0.000 0.875 64 N CB 2.136 40.799 38.487 0.293 0.000 1.657 64 N HN 0.510 nan 8.380 nan 0.000 0.527 65 S N -0.546 115.539 115.700 0.641 0.000 2.565 65 S HA 0.778 5.249 4.470 0.003 0.000 0.269 65 S C -1.526 173.285 174.600 0.352 0.000 1.153 65 S CA -0.830 57.682 58.200 0.522 0.000 0.835 65 S CB 2.604 66.123 63.200 0.531 0.000 1.122 65 S HN 0.761 nan 8.310 nan 0.000 0.462 66 R N 0.580 121.121 120.500 0.069 0.000 2.725 66 R HA 0.424 4.766 4.340 0.003 0.000 0.254 66 R C -2.120 174.084 176.300 -0.161 0.000 1.076 66 R CA -0.855 55.152 56.100 -0.156 0.000 0.940 66 R CB 0.098 30.018 30.300 -0.634 0.000 1.260 66 R HN 0.504 nan 8.270 nan 0.000 0.466 67 L N 3.950 125.108 121.223 -0.109 0.000 2.426 67 L HA 0.169 4.510 4.340 0.003 0.000 0.271 67 L C 1.959 178.745 176.870 -0.139 0.000 1.169 67 L CA -0.239 54.554 54.840 -0.078 0.000 0.836 67 L CB 0.869 42.905 42.059 -0.039 0.000 1.112 67 L HN 0.883 nan 8.230 nan 0.000 0.465 68 K N 2.490 122.828 120.400 -0.104 0.000 2.097 68 K HA -0.241 4.080 4.320 0.003 0.000 0.214 68 K C 0.674 177.202 176.600 -0.120 0.000 1.052 68 K CA 2.031 58.250 56.287 -0.113 0.000 0.932 68 K CB 0.037 32.500 32.500 -0.062 0.000 0.716 68 K HN 0.647 nan 8.250 nan 0.000 0.455 69 N N 0.518 119.166 118.700 -0.086 0.000 2.376 69 N HA 0.135 4.877 4.740 0.003 0.000 0.249 69 N C -0.110 175.355 175.510 -0.075 0.000 1.140 69 N CA 0.329 53.335 53.050 -0.073 0.000 0.870 69 N CB 1.203 39.664 38.487 -0.044 0.000 1.124 69 N HN 0.325 nan 8.380 nan 0.000 0.505 70 G N -1.024 107.708 108.800 -0.113 0.000 3.015 70 G HA2 0.741 4.702 3.960 0.003 0.000 0.281 70 G HA3 0.741 4.702 3.960 0.003 0.000 0.281 70 G C -1.314 173.491 174.900 -0.157 0.000 1.386 70 G CA -0.489 44.552 45.100 -0.098 0.000 0.959 70 G HN 0.162 nan 8.290 nan 0.000 0.522 71 A N -1.135 121.624 122.820 -0.101 0.000 2.281 71 A HA 0.711 5.033 4.320 0.003 0.000 0.329 71 A C -0.800 176.751 177.584 -0.055 0.000 1.122 71 A CA -0.735 51.243 52.037 -0.098 0.000 0.850 71 A CB 0.519 19.531 19.000 0.019 0.000 1.207 71 A HN 0.606 nan 8.150 nan 0.000 0.495 72 W N 0.364 121.688 121.300 0.040 0.000 2.170 72 W HA 0.400 5.062 4.660 0.003 0.000 0.342 72 W C 1.091 177.664 176.519 0.090 0.000 1.294 72 W CA 0.940 58.323 57.345 0.063 0.000 1.246 72 W CB 0.579 30.071 29.460 0.053 0.000 1.156 72 W HN 0.912 nan 8.180 nan 0.000 0.572 73 G N 2.274 111.333 108.800 0.432 0.000 2.532 73 G HA2 0.514 4.476 3.960 0.003 0.000 0.291 73 G HA3 0.514 4.476 3.960 0.003 0.000 0.291 73 G C -2.388 172.682 174.900 0.284 0.000 1.349 73 G CA -1.301 43.980 45.100 0.301 0.000 1.038 73 G HN 0.253 nan 8.290 nan 0.000 0.518 74 P HA 0.130 nan 4.420 nan 0.000 0.270 74 P C -0.555 176.880 177.300 0.225 0.000 1.223 74 P CA 0.095 63.307 63.100 0.187 0.000 0.785 74 P CB 1.080 32.870 31.700 0.149 0.000 0.923 75 E N 0.841 121.144 120.200 0.171 0.000 2.266 75 E HA 0.203 4.555 4.350 0.003 0.000 0.277 75 E C -0.039 176.691 176.600 0.217 0.000 1.018 75 E CA -0.506 55.998 56.400 0.173 0.000 0.840 75 E CB 0.956 30.706 29.700 0.082 0.000 1.082 75 E HN 0.394 nan 8.360 nan 0.000 0.395 76 E N 2.718 123.096 120.200 0.295 0.000 2.134 76 E HA 0.288 4.639 4.350 0.003 0.000 0.278 76 E C -0.638 176.165 176.600 0.337 0.000 0.959 76 E CA -0.349 56.251 56.400 0.334 0.000 0.783 76 E CB 1.326 31.308 29.700 0.470 0.000 1.095 76 E HN 0.284 nan 8.360 nan 0.000 0.399 77 R N 2.309 122.958 120.500 0.248 0.000 2.686 77 R HA 0.588 4.929 4.340 0.003 0.000 0.286 77 R C -0.535 175.890 176.300 0.209 0.000 0.969 77 R CA -0.793 55.439 56.100 0.220 0.000 0.898 77 R CB 1.356 31.735 30.300 0.131 0.000 1.183 77 R HN 0.416 nan 8.270 nan 0.000 0.456 78 I N -1.412 119.295 120.570 0.227 0.000 2.913 78 I HA 0.538 4.710 4.170 0.003 0.000 0.302 78 I C -2.881 173.325 176.117 0.149 0.000 1.246 78 I CA -3.057 58.354 61.300 0.185 0.000 1.010 78 I CB 1.720 39.854 38.000 0.224 0.000 1.259 78 I HN 0.334 nan 8.210 nan 0.000 0.434 79 P HA 0.002 nan 4.420 nan 0.000 0.265 79 P C -0.437 176.920 177.300 0.094 0.000 1.187 79 P CA 0.329 63.486 63.100 0.096 0.000 0.766 79 P CB 0.220 31.957 31.700 0.062 0.000 0.820 80 Y N 4.643 124.941 120.300 -0.004 0.000 2.201 80 Y HA 0.204 4.756 4.550 0.003 0.000 0.292 80 Y C 1.064 176.965 175.900 0.002 0.000 1.119 80 Y CA 0.808 58.900 58.100 -0.013 0.000 1.127 80 Y CB -0.663 37.812 38.460 0.024 0.000 1.019 80 Y HN 0.392 nan 8.280 nan 0.000 0.514 81 A N 1.664 124.481 122.820 -0.005 0.000 2.603 81 A HA -0.041 4.280 4.320 0.003 0.000 0.235 81 A C 0.541 178.016 177.584 -0.182 0.000 1.035 81 A CA 0.770 52.754 52.037 -0.088 0.000 0.755 81 A CB -0.716 18.309 19.000 0.043 0.000 0.954 81 A HN 0.671 nan 8.150 nan 0.000 0.511 82 E N 0.420 120.501 120.200 -0.198 0.000 2.389 82 E HA -0.204 4.148 4.350 0.003 0.000 0.243 82 E C 0.352 176.839 176.600 -0.188 0.000 1.154 82 E CA 0.845 57.113 56.400 -0.220 0.000 0.723 82 E CB -0.750 28.826 29.700 -0.207 0.000 1.261 82 E HN 0.639 nan 8.360 nan 0.000 0.390 83 K N -0.836 119.399 120.400 -0.275 0.000 2.387 83 K HA 0.210 4.532 4.320 0.003 0.000 0.197 83 K C 0.297 176.628 176.600 -0.448 0.000 1.127 83 K CA 0.657 56.697 56.287 -0.412 0.000 0.950 83 K CB 0.575 32.534 32.500 -0.902 0.000 1.017 83 K HN 0.038 nan 8.250 nan 0.000 0.519 84 F N 1.028 120.937 119.950 -0.069 0.000 2.492 84 F HA 0.437 4.965 4.527 0.003 0.000 0.327 84 F C 0.571 176.314 175.800 -0.095 0.000 1.079 84 F CA -0.988 56.965 58.000 -0.079 0.000 0.967 84 F CB 1.483 40.421 39.000 -0.103 0.000 1.169 84 F HN -0.340 nan 8.300 nan 0.000 0.472 85 R N 4.598 125.119 120.500 0.035 0.000 2.288 85 R HA 0.412 4.754 4.340 0.003 0.000 0.326 85 R C -2.894 173.309 176.300 -0.162 0.000 0.959 85 R CA -1.885 54.215 56.100 -0.001 0.000 0.834 85 R CB 1.179 31.393 30.300 -0.143 0.000 1.157 85 R HN 0.288 nan 8.270 nan 0.000 0.470 86 P HA 0.188 nan 4.420 nan 0.000 0.276 86 P C -2.249 175.063 177.300 0.020 0.000 1.244 86 P CA -1.161 61.859 63.100 -0.134 0.000 0.801 86 P CB 1.233 32.922 31.700 -0.019 0.000 1.006 87 P HA 0.124 nan 4.420 nan 0.000 0.261 87 P C -0.298 177.091 177.300 0.148 0.000 1.268 87 P CA 0.416 63.610 63.100 0.157 0.000 0.833 87 P CB 0.224 32.000 31.700 0.128 0.000 1.231 88 N N 2.005 120.748 118.700 0.071 0.000 2.886 88 N HA 0.215 4.957 4.740 0.003 0.000 0.285 88 N C -2.611 172.899 175.510 -0.000 0.000 1.706 88 N CA -1.503 51.574 53.050 0.045 0.000 0.904 88 N CB 1.006 39.503 38.487 0.017 0.000 1.224 88 N HN 0.218 nan 8.380 nan 0.000 0.488 89 P HA 0.027 nan 4.420 nan 0.000 0.270 89 P C -0.338 176.913 177.300 -0.083 0.000 1.223 89 P CA 0.127 63.240 63.100 0.022 0.000 0.785 89 P CB 1.308 33.105 31.700 0.160 0.000 0.923 90 S N 0.781 116.479 115.700 -0.004 0.000 2.651 90 S HA 0.788 5.260 4.470 0.003 0.000 0.279 90 S C -0.954 173.653 174.600 0.011 0.000 1.148 90 S CA -0.815 57.328 58.200 -0.095 0.000 0.837 90 S CB 1.250 64.388 63.200 -0.103 0.000 1.138 90 S HN 0.339 nan 8.310 nan 0.000 0.478 91 I N 1.247 121.749 120.570 -0.113 0.000 2.610 91 I HA 0.376 4.548 4.170 0.003 0.000 0.289 91 I C -1.013 174.989 176.117 -0.191 0.000 1.163 91 I CA -0.419 60.809 61.300 -0.121 0.000 1.044 91 I CB 2.654 40.596 38.000 -0.095 0.000 1.251 91 I HN 0.665 nan 8.210 nan 0.000 0.424 92 T N 5.222 119.650 114.554 -0.210 0.000 2.807 92 T HA 0.616 4.968 4.350 0.003 0.000 0.279 92 T C -0.515 174.097 174.700 -0.147 0.000 0.993 92 T CA -0.519 61.496 62.100 -0.142 0.000 0.970 92 T CB 2.233 71.028 68.868 -0.122 0.000 0.950 92 T HN 0.182 nan 8.240 nan 0.000 0.441 93 V N 4.615 124.496 119.914 -0.054 0.000 2.588 93 V HA 0.587 4.709 4.120 0.003 0.000 0.304 93 V C -0.582 175.584 176.094 0.120 0.000 1.042 93 V CA -0.776 61.490 62.300 -0.058 0.000 0.877 93 V CB 1.702 33.378 31.823 -0.245 0.000 0.996 93 V HN 0.792 nan 8.190 nan 0.000 0.425 94 I N 3.218 123.827 120.570 0.066 0.000 2.498 94 I HA 0.383 4.554 4.170 0.003 0.000 0.290 94 I C -0.829 175.218 176.117 -0.118 0.000 1.032 94 I CA -0.516 60.754 61.300 -0.049 0.000 1.073 94 I CB 2.225 40.076 38.000 -0.249 0.000 1.251 94 I HN 0.525 nan 8.210 nan 0.000 0.426 95 D N 5.627 125.915 120.400 -0.186 0.000 2.365 95 D HA 0.102 4.744 4.640 0.003 0.000 0.237 95 D C 0.310 176.390 176.300 -0.367 0.000 1.190 95 D CA 0.075 53.940 54.000 -0.225 0.000 0.867 95 D CB 0.587 41.222 40.800 -0.275 0.000 1.050 95 D HN 0.461 nan 8.370 nan 0.000 0.491 96 H N 2.997 121.997 119.070 -0.116 0.000 2.537 96 H HA 0.214 4.772 4.556 0.003 0.000 0.295 96 H C 1.567 176.819 175.328 -0.125 0.000 1.054 96 H CA 0.516 56.511 56.048 -0.089 0.000 1.156 96 H CB 0.670 30.415 29.762 -0.029 0.000 1.468 96 H HN 0.761 nan 8.280 nan 0.000 0.551 97 G N 2.010 110.749 108.800 -0.102 0.000 4.365 97 G HA2 -0.367 3.595 3.960 0.003 0.000 0.214 97 G HA3 -0.367 3.595 3.960 0.003 0.000 0.214 97 G C 1.139 175.958 174.900 -0.135 0.000 1.450 97 G CA 0.467 45.506 45.100 -0.103 0.000 0.937 97 G HN 0.515 nan 8.290 nan 0.000 0.625 98 D N 1.381 121.717 120.400 -0.107 0.000 2.392 98 D HA 0.159 4.801 4.640 0.003 0.000 0.206 98 D C 1.201 177.411 176.300 -0.150 0.000 1.046 98 D CA 1.068 54.999 54.000 -0.115 0.000 0.865 98 D CB 0.197 40.949 40.800 -0.079 0.000 0.969 98 D HN 0.976 nan 8.370 nan 0.000 0.509 99 R N -1.119 119.289 120.500 -0.152 0.000 2.734 99 R HA 0.543 4.885 4.340 0.003 0.000 0.271 99 R C -1.597 174.640 176.300 -0.105 0.000 1.021 99 R CA -0.880 55.150 56.100 -0.116 0.000 0.893 99 R CB 0.504 30.823 30.300 0.032 0.000 1.244 99 R HN -0.192 nan 8.270 nan 0.000 0.464 100 F N 0.689 120.746 119.950 0.178 0.000 2.422 100 F HA 0.354 4.883 4.527 0.002 0.000 0.333 100 F C 0.484 176.353 175.800 0.115 0.000 1.095 100 F CA -0.601 57.471 58.000 0.121 0.000 1.038 100 F CB 2.021 41.060 39.000 0.066 0.000 1.156 100 F HN 0.400 nan 8.300 nan 0.000 0.483 101 Q N 3.547 123.504 119.800 0.260 0.000 2.322 101 Q HA 0.582 4.924 4.340 0.003 0.000 0.265 101 Q C -1.659 174.233 176.000 -0.180 0.000 0.985 101 Q CA -0.772 54.999 55.803 -0.052 0.000 0.849 101 Q CB 1.355 30.190 28.738 0.161 0.000 1.274 101 Q HN 0.648 nan 8.270 nan 0.000 0.449 102 I N 3.642 123.989 120.570 -0.372 0.000 2.389 102 I HA 0.461 4.633 4.170 0.003 0.000 0.288 102 I C -0.300 175.468 176.117 -0.581 0.000 0.999 102 I CA -0.292 60.765 61.300 -0.404 0.000 1.129 102 I CB 1.750 39.565 38.000 -0.308 0.000 1.288 102 I HN 0.462 nan 8.210 nan 0.000 0.444 103 R N 5.071 125.235 120.500 -0.560 0.000 2.562 103 R HA 0.682 5.023 4.340 0.003 0.000 0.298 103 R C -0.952 174.952 176.300 -0.661 0.000 0.961 103 R CA -0.601 55.180 56.100 -0.532 0.000 0.881 103 R CB 1.849 31.980 30.300 -0.282 0.000 1.159 103 R HN 0.389 nan 8.270 nan 0.000 0.450 104 F N 0.020 119.863 119.950 -0.177 0.000 2.690 104 F HA 0.231 4.760 4.527 0.003 0.000 0.332 104 F C 1.674 177.313 175.800 -0.269 0.000 1.215 104 F CA -0.614 57.222 58.000 -0.274 0.000 1.086 104 F CB 0.471 39.144 39.000 -0.545 0.000 1.828 104 F HN 0.420 nan 8.300 nan 0.000 0.519 105 D N -1.345 118.985 120.400 -0.117 0.000 2.183 105 D HA -0.007 4.634 4.640 0.003 0.000 0.205 105 D C -0.255 175.736 176.300 -0.514 0.000 0.962 105 D CA 1.523 55.305 54.000 -0.363 0.000 0.849 105 D CB 0.115 40.619 40.800 -0.495 0.000 0.978 105 D HN 0.212 nan 8.370 nan 0.000 0.488 106 Y N -0.500 119.756 120.300 -0.074 0.000 2.686 106 Y HA 0.485 5.037 4.550 0.003 0.000 0.330 106 Y C 1.281 177.156 175.900 -0.042 0.000 1.082 106 Y CA -0.665 57.397 58.100 -0.063 0.000 1.158 106 Y CB 1.003 39.414 38.460 -0.081 0.000 1.333 106 Y HN 0.063 nan 8.280 nan 0.000 0.519 107 G N 0.168 109.063 108.800 0.159 0.000 2.750 107 G HA2 -0.191 3.771 3.960 0.003 0.000 0.228 107 G HA3 -0.191 3.771 3.960 0.003 0.000 0.228 107 G C -0.313 174.618 174.900 0.052 0.000 1.367 107 G CA -0.289 44.861 45.100 0.083 0.000 0.871 107 G HN 0.737 nan 8.290 nan 0.000 0.560 108 T N -0.285 114.295 114.554 0.043 0.000 2.882 108 T HA 0.585 4.937 4.350 0.003 0.000 0.287 108 T C 1.162 175.849 174.700 -0.022 0.000 1.014 108 T CA 0.667 62.781 62.100 0.023 0.000 1.049 108 T CB 0.350 69.244 68.868 0.042 0.000 1.001 108 T HN 1.066 nan 8.240 nan 0.000 0.525 109 S N 1.668 117.314 115.700 -0.090 0.000 2.614 109 S HA 0.470 4.942 4.470 0.003 0.000 0.265 109 S C -0.361 174.012 174.600 -0.378 0.000 1.303 109 S CA -0.547 57.484 58.200 -0.283 0.000 1.000 109 S CB 0.288 63.246 63.200 -0.404 0.000 0.935 109 S HN 0.518 nan 8.310 nan 0.000 0.551 110 I N 1.298 121.536 120.570 -0.552 0.000 2.433 110 I HA 0.374 4.546 4.170 0.003 0.000 0.292 110 I C -1.135 174.564 176.117 -0.695 0.000 1.001 110 I CA -0.330 60.656 61.300 -0.523 0.000 1.119 110 I CB 0.944 38.563 38.000 -0.635 0.000 1.289 110 I HN 0.480 nan 8.210 nan 0.000 0.438 111 Y N 5.297 125.527 120.300 -0.116 0.000 2.352 111 Y HA 0.513 5.064 4.550 0.003 0.000 0.339 111 Y C -0.880 175.040 175.900 0.034 0.000 0.992 111 Y CA -0.670 57.415 58.100 -0.025 0.000 1.100 111 Y CB 1.507 39.949 38.460 -0.030 0.000 1.192 111 Y HN 0.452 nan 8.280 nan 0.000 0.458 112 Y N 3.311 123.668 120.300 0.095 0.000 2.363 112 Y HA 0.416 4.967 4.550 0.003 0.000 0.325 112 Y C -0.922 175.087 175.900 0.182 0.000 0.984 112 Y CA -1.529 56.643 58.100 0.120 0.000 1.248 112 Y CB 0.557 39.095 38.460 0.130 0.000 1.116 112 Y HN 0.635 nan 8.280 nan 0.000 0.470 113 N N 5.721 124.264 118.700 -0.262 0.000 2.434 113 N HA 0.037 4.779 4.740 0.003 0.000 0.268 113 N C -0.747 174.600 175.510 -0.272 0.000 1.256 113 N CA 0.177 53.097 53.050 -0.218 0.000 0.914 113 N CB 0.488 38.868 38.487 -0.179 0.000 1.088 113 N HN 0.508 nan 8.380 nan 0.000 0.478 114 K N 1.943 122.280 120.400 -0.105 0.000 2.561 114 K HA -0.088 4.234 4.320 0.003 0.000 0.280 114 K C 0.777 177.382 176.600 0.008 0.000 0.975 114 K CA 0.654 56.949 56.287 0.013 0.000 1.024 114 K CB 0.678 33.127 32.500 -0.086 0.000 0.883 114 K HN 0.553 nan 8.250 nan 0.000 0.496 115 R N 1.379 121.947 120.500 0.113 0.000 2.369 115 R HA 0.260 4.602 4.340 0.003 0.000 0.210 115 R C 0.113 176.475 176.300 0.104 0.000 0.881 115 R CA 0.014 56.169 56.100 0.092 0.000 1.031 115 R CB 0.513 30.898 30.300 0.141 0.000 1.184 115 R HN 0.450 nan 8.270 nan 0.000 0.581 116 I N 2.852 123.507 120.570 0.142 0.000 2.406 116 I HA 0.160 4.332 4.170 0.003 0.000 0.290 116 I C -0.195 175.985 176.117 0.106 0.000 0.999 116 I CA -0.834 60.538 61.300 0.120 0.000 1.124 116 I CB 1.924 40.011 38.000 0.145 0.000 1.289 116 I HN -0.061 nan 8.210 nan 0.000 0.441 117 K N 5.958 126.400 120.400 0.070 0.000 2.142 117 K HA 0.474 4.796 4.320 0.003 0.000 0.250 117 K C -0.616 176.023 176.600 0.066 0.000 1.148 117 K CA -0.229 56.089 56.287 0.052 0.000 1.040 117 K CB 0.489 33.006 32.500 0.029 0.000 1.569 117 K HN 0.593 nan 8.250 nan 0.000 0.361 118 E N 1.515 121.773 120.200 0.097 0.000 2.412 118 E HA 0.259 4.610 4.350 0.003 0.000 0.279 118 E C -1.063 175.631 176.600 0.156 0.000 0.984 118 E CA -1.006 55.460 56.400 0.111 0.000 0.788 118 E CB 1.759 31.529 29.700 0.116 0.000 1.277 118 E HN 0.422 nan 8.360 nan 0.000 0.455 119 N N 0.017 118.809 118.700 0.154 0.000 2.476 119 N HA 0.507 5.249 4.740 0.003 0.000 0.276 119 N C -0.889 174.776 175.510 0.258 0.000 1.204 119 N CA -0.397 52.779 53.050 0.209 0.000 0.974 119 N CB 1.343 39.923 38.487 0.155 0.000 1.204 119 N HN 0.448 nan 8.380 nan 0.000 0.543 120 A N -0.225 122.811 122.820 0.360 0.000 2.301 120 A HA 0.601 4.923 4.320 0.003 0.000 0.298 120 A C 0.540 178.257 177.584 0.221 0.000 1.185 120 A CA -0.391 51.841 52.037 0.325 0.000 0.830 120 A CB 0.364 19.645 19.000 0.468 0.000 1.112 120 A HN 0.723 nan 8.150 nan 0.000 0.508 121 A N 1.581 124.477 122.820 0.127 0.000 2.303 121 A HA 0.664 4.986 4.320 0.003 0.000 0.217 121 A C 0.802 178.388 177.584 0.005 0.000 1.205 121 A CA 0.979 53.059 52.037 0.073 0.000 0.875 121 A CB -0.156 18.881 19.000 0.061 0.000 0.910 121 A HN 2.244 nan 8.150 nan 0.000 0.501 122 A N -0.878 121.922 122.820 -0.034 0.000 2.586 122 A HA 0.673 4.995 4.320 0.003 0.000 0.291 122 A C -1.639 175.804 177.584 -0.236 0.000 1.062 122 A CA -0.432 51.526 52.037 -0.133 0.000 0.666 122 A CB 0.450 19.402 19.000 -0.080 0.000 1.281 122 A HN 0.268 nan 8.150 nan 0.000 0.421 123 I N 0.584 120.960 120.570 -0.323 0.000 2.498 123 I HA 0.636 4.808 4.170 0.003 0.000 0.290 123 I C 0.358 176.366 176.117 -0.182 0.000 1.032 123 I CA -0.551 60.483 61.300 -0.442 0.000 1.073 123 I CB 2.070 39.624 38.000 -0.742 0.000 1.251 123 I HN 0.892 nan 8.210 nan 0.000 0.426 124 A N 5.237 128.007 122.820 -0.084 0.000 2.311 124 A HA 0.771 5.092 4.320 0.003 0.000 0.334 124 A C -1.704 175.937 177.584 0.095 0.000 1.139 124 A CA -0.374 51.678 52.037 0.025 0.000 0.830 124 A CB 1.331 20.346 19.000 0.025 0.000 1.234 124 A HN 0.607 nan 8.150 nan 0.000 0.483 125 Y N 2.242 122.479 120.300 -0.106 0.000 2.346 125 Y HA 0.500 5.052 4.550 0.003 0.000 0.332 125 Y C -1.353 174.412 175.900 -0.224 0.000 0.985 125 Y CA -2.073 55.846 58.100 -0.302 0.000 1.112 125 Y CB 1.422 39.797 38.460 -0.142 0.000 1.170 125 Y HN 0.674 nan 8.280 nan 0.000 0.447 126 N N 4.187 122.770 118.700 -0.195 0.000 2.249 126 N HA 0.849 5.591 4.740 0.003 0.000 0.296 126 N C -1.705 173.639 175.510 -0.277 0.000 1.051 126 N CA -0.453 52.457 53.050 -0.234 0.000 0.815 126 N CB 2.157 40.585 38.487 -0.098 0.000 1.487 126 N HN 0.749 nan 8.380 nan 0.000 0.475 127 A N 1.045 123.689 122.820 -0.293 0.000 2.572 127 A HA 0.272 4.594 4.320 0.003 0.000 0.303 127 A C 0.110 177.569 177.584 -0.207 0.000 1.059 127 A CA -0.563 51.328 52.037 -0.244 0.000 0.788 127 A CB 0.527 19.361 19.000 -0.277 0.000 1.282 127 A HN 0.642 nan 8.150 nan 0.000 0.397 128 E N 0.992 121.099 120.200 -0.156 0.000 2.170 128 E HA -0.024 4.328 4.350 0.003 0.000 0.191 128 E C 0.453 176.976 176.600 -0.128 0.000 0.981 128 E CA 1.078 57.402 56.400 -0.127 0.000 0.830 128 E CB 0.181 29.820 29.700 -0.101 0.000 0.775 128 E HN 0.519 nan 8.360 nan 0.000 0.470 129 N N 0.723 119.337 118.700 -0.144 0.000 2.722 129 N HA 0.027 4.769 4.740 0.003 0.000 0.242 129 N C -1.635 173.769 175.510 -0.177 0.000 1.398 129 N CA -0.104 52.861 53.050 -0.142 0.000 0.755 129 N CB 1.292 39.702 38.487 -0.128 0.000 1.268 129 N HN -0.077 nan 8.380 nan 0.000 0.522 130 S N 1.641 117.233 115.700 -0.179 0.000 2.562 130 S HA 0.162 4.634 4.470 0.003 0.000 0.281 130 S C 1.246 175.697 174.600 -0.249 0.000 1.333 130 S CA -0.420 57.660 58.200 -0.202 0.000 1.052 130 S CB 0.384 63.507 63.200 -0.128 0.000 0.884 130 S HN 0.478 nan 8.310 nan 0.000 0.506 131 L N 4.682 125.637 121.223 -0.446 0.000 2.217 131 L HA 0.261 4.603 4.340 0.003 0.000 0.211 131 L C 0.345 176.959 176.870 -0.427 0.000 1.107 131 L CA 1.380 55.843 54.840 -0.628 0.000 0.783 131 L CB -0.769 40.693 42.059 -0.995 0.000 0.919 131 L HN 0.647 nan 8.230 nan 0.000 0.442 132 F N -2.132 117.864 119.950 0.076 0.000 2.611 132 F HA 0.430 4.959 4.527 0.003 0.000 0.374 132 F C 1.109 177.008 175.800 0.165 0.000 1.110 132 F CA -1.166 56.922 58.000 0.146 0.000 1.090 132 F CB 0.552 39.670 39.000 0.197 0.000 1.388 132 F HN -0.288 nan 8.300 nan 0.000 0.501 133 S N -0.562 115.373 115.700 0.391 0.000 2.652 133 S HA 0.468 4.939 4.470 0.003 0.000 0.270 133 S C -0.516 174.262 174.600 0.297 0.000 1.243 133 S CA -0.667 57.679 58.200 0.242 0.000 0.999 133 S CB 1.565 64.852 63.200 0.145 0.000 0.973 133 S HN 0.558 nan 8.310 nan 0.000 0.544 134 S N 2.313 118.116 115.700 0.172 0.000 2.640 134 S HA 0.593 5.065 4.470 0.003 0.000 0.320 134 S C -2.268 172.295 174.600 -0.062 0.000 1.097 134 S CA -1.290 56.995 58.200 0.141 0.000 1.092 134 S CB 0.478 63.750 63.200 0.120 0.000 0.988 134 S HN 0.767 nan 8.310 nan 0.000 0.470 135 P HA 0.534 nan 4.420 nan 0.000 0.317 135 P C -0.722 176.552 177.300 -0.042 0.000 1.307 135 P CA -0.580 62.338 63.100 -0.302 0.000 0.749 135 P CB 0.552 31.692 31.700 -0.932 0.000 1.377 136 V N -4.479 115.426 119.914 -0.016 0.000 2.715 136 V HA 0.517 4.639 4.120 0.003 0.000 0.310 136 V C 0.068 176.150 176.094 -0.019 0.000 1.054 136 V CA -0.609 61.665 62.300 -0.043 0.000 0.928 136 V CB 0.974 32.700 31.823 -0.162 0.000 1.007 136 V HN 0.459 nan 8.190 nan 0.000 0.437 137 T N 3.306 117.852 114.554 -0.013 0.000 2.884 137 T HA 0.541 4.893 4.350 0.003 0.000 0.298 137 T C -0.247 174.416 174.700 -0.062 0.000 0.998 137 T CA 0.010 62.107 62.100 -0.005 0.000 1.124 137 T CB 0.984 69.854 68.868 0.002 0.000 0.931 137 T HN 0.739 nan 8.240 nan 0.000 0.531 138 V N 4.566 124.448 119.914 -0.054 0.000 2.447 138 V HA 0.322 4.444 4.120 0.003 0.000 0.292 138 V C -0.553 175.559 176.094 0.029 0.000 1.021 138 V CA -0.991 61.294 62.300 -0.024 0.000 0.850 138 V CB 1.860 33.672 31.823 -0.018 0.000 1.005 138 V HN 0.821 nan 8.190 nan 0.000 0.426 139 D N 3.660 124.072 120.400 0.020 0.000 2.329 139 D HA 0.450 5.092 4.640 0.003 0.000 0.232 139 D C -0.538 175.792 176.300 0.050 0.000 1.088 139 D CA -0.043 53.947 54.000 -0.017 0.000 0.835 139 D CB 2.558 43.344 40.800 -0.023 0.000 1.078 139 D HN 0.295 nan 8.370 nan 0.000 0.495 140 V N 4.269 124.215 119.914 0.053 0.000 2.394 140 V HA 0.257 4.378 4.120 0.003 0.000 0.282 140 V C 0.210 176.304 176.094 0.001 0.000 1.031 140 V CA -0.647 61.773 62.300 0.200 0.000 0.881 140 V CB 1.493 33.538 31.823 0.369 0.000 0.982 140 V HN 0.478 nan 8.190 nan 0.000 0.451 141 H N 2.916 122.092 119.070 0.176 0.000 2.621 141 H HA 0.357 4.915 4.556 0.003 0.000 0.360 141 H C 0.928 176.286 175.328 0.049 0.000 1.163 141 H CA -0.196 55.905 56.048 0.088 0.000 1.194 141 H CB 2.445 32.238 29.762 0.051 0.000 1.649 141 H HN 0.730 nan 8.280 nan 0.000 0.532 142 G N 1.608 110.492 108.800 0.139 0.000 2.712 142 G HA2 0.198 4.160 3.960 0.003 0.000 0.212 142 G HA3 0.198 4.160 3.960 0.003 0.000 0.212 142 G C 0.354 175.263 174.900 0.016 0.000 1.142 142 G CA 0.335 45.466 45.100 0.051 0.000 0.789 142 G HN 0.536 nan 8.290 nan 0.000 0.535 143 L N -4.203 117.050 121.223 0.050 0.000 2.866 143 L HA 0.461 4.802 4.340 0.003 0.000 0.262 143 L C -0.900 175.959 176.870 -0.018 0.000 0.986 143 L CA -1.298 53.539 54.840 -0.004 0.000 0.925 143 L CB 1.022 43.076 42.059 -0.007 0.000 1.484 143 L HN -0.211 nan 8.230 nan 0.000 0.414 144 L N 3.490 124.676 121.223 -0.061 0.000 2.667 144 L HA 0.155 4.497 4.340 0.003 0.000 0.278 144 L C -1.644 175.164 176.870 -0.103 0.000 1.217 144 L CA -0.755 54.019 54.840 -0.110 0.000 0.935 144 L CB 0.475 42.492 42.059 -0.069 0.000 1.193 144 L HN 0.578 nan 8.230 nan 0.000 0.493 145 P HA 0.282 nan 4.420 nan 0.000 0.276 145 P C -2.594 174.669 177.300 -0.062 0.000 1.252 145 P CA -1.585 61.459 63.100 -0.093 0.000 0.802 145 P CB -0.196 31.418 31.700 -0.143 0.000 1.035 146 P HA 0.085 nan 4.420 nan 0.000 0.261 146 P C -0.345 176.937 177.300 -0.030 0.000 1.183 146 P CA 0.604 63.692 63.100 -0.021 0.000 0.761 146 P CB 0.125 31.821 31.700 -0.007 0.000 0.785 147 L N 5.768 126.973 121.223 -0.030 0.000 2.350 147 L HA 0.420 4.762 4.340 0.003 0.000 0.275 147 L C -1.302 175.555 176.870 -0.023 0.000 1.099 147 L CA -1.886 52.934 54.840 -0.032 0.000 0.808 147 L CB 0.327 42.366 42.059 -0.032 0.000 1.149 147 L HN 0.322 nan 8.230 nan 0.000 0.442 148 P HA 0.306 nan 4.420 nan 0.000 0.276 148 P C -2.310 174.980 177.300 -0.016 0.000 1.244 148 P CA -1.387 61.703 63.100 -0.016 0.000 0.801 148 P CB 0.451 32.141 31.700 -0.016 0.000 1.006 149 P HA 0.012 nan 4.420 nan 0.000 0.222 149 P C -0.641 176.651 177.300 -0.013 0.000 1.147 149 P CA 1.318 64.411 63.100 -0.011 0.000 0.790 149 P CB 0.069 31.764 31.700 -0.009 0.000 0.780 150 A N 0.000 122.812 122.820 -0.014 0.000 2.254 150 A HA 0.000 4.322 4.320 0.003 0.000 0.244 150 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 150 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486