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 1mi5_1_D DATA FIRST_RESID 2 DATA SEQUENCE KTTQXPNSME SNEEEPVHLP cNHSTISGDY IHWYRQLPSQ GPEYVIHGLT DATA SEQUENCE SXNVNNRXXM ASLAIAEDRK SSTLILHRAT LRDAAVYYcI LPLAGGTSYX DATA SEQUENCE GKLTFGQGTI LTVHPNIQNP DPAVYQLRDS KSSDKSVcLF TDFDSQTNVS DATA SEQUENCE QSKDSDVYIT DKTVLDMRSM DFKSNSAVAW SNKSDFAcAN AFNNSIIPED DATA SEQUENCE TFFPS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.611 176.600 0.019 0.000 0.988 2 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 2 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 3 T N -0.598 113.967 114.554 0.018 0.000 2.887 3 T HA 0.877 5.367 4.350 0.233 0.000 0.292 3 T C -0.708 174.010 174.700 0.029 0.000 1.087 3 T CA -0.299 61.826 62.100 0.043 0.000 1.009 3 T CB 1.680 70.571 68.868 0.038 0.000 1.203 3 T HN 0.821 nan 8.240 nan 0.000 0.518 4 T N -0.348 114.225 114.554 0.032 0.000 2.912 4 T HA 0.779 5.268 4.350 0.233 0.000 0.299 4 T C -0.989 173.735 174.700 0.039 0.000 1.052 4 T CA -0.821 61.297 62.100 0.030 0.000 0.996 4 T CB 1.956 70.839 68.868 0.025 0.000 1.070 4 T HN 1.054 nan 8.240 nan 0.000 0.465 8 N N 0.321 119.046 118.700 0.041 0.000 2.244 8 N HA -0.027 4.853 4.740 0.233 0.000 0.183 8 N C -0.001 175.530 175.510 0.036 0.000 1.016 8 N CA 1.324 54.395 53.050 0.035 0.000 0.866 8 N CB 0.413 38.919 38.487 0.032 0.000 0.980 8 N HN 0.561 nan 8.380 nan 0.000 0.430 9 S N -0.995 114.729 115.700 0.042 0.000 2.588 9 S HA 0.612 5.221 4.470 0.233 0.000 0.269 9 S C -0.910 173.716 174.600 0.044 0.000 1.157 9 S CA -0.955 57.271 58.200 0.044 0.000 0.824 9 S CB 2.685 65.911 63.200 0.042 0.000 1.126 9 S HN 0.128 nan 8.310 nan 0.000 0.464 10 M N 1.154 120.778 119.600 0.041 0.000 2.520 10 M HA 0.562 5.182 4.480 0.233 0.000 0.280 10 M C -2.055 174.263 176.300 0.031 0.000 1.232 10 M CA -0.254 55.066 55.300 0.033 0.000 0.892 10 M CB 2.047 34.657 32.600 0.016 0.000 1.728 10 M HN 0.844 nan 8.290 nan 0.000 0.475 11 E N 1.512 121.739 120.200 0.045 0.000 2.281 11 E HA 0.822 5.312 4.350 0.233 0.000 0.262 11 E C -1.357 175.277 176.600 0.057 0.000 0.933 11 E CA -0.525 55.917 56.400 0.071 0.000 0.809 11 E CB 2.188 31.984 29.700 0.159 0.000 1.242 11 E HN 0.746 nan 8.360 nan 0.000 0.418 12 S N 0.977 116.721 115.700 0.074 0.000 2.597 12 S HA 0.386 4.996 4.470 0.233 0.000 0.274 12 S C -1.219 173.425 174.600 0.074 0.000 1.132 12 S CA -1.049 57.183 58.200 0.054 0.000 0.835 12 S CB 1.097 64.299 63.200 0.004 0.000 1.092 12 S HN 0.362 nan 8.310 nan 0.000 0.457 13 N N 1.525 120.261 118.700 0.061 0.000 2.456 13 N HA 0.336 5.216 4.740 0.233 0.000 0.296 13 N C -0.321 175.204 175.510 0.025 0.000 1.102 13 N CA -0.558 52.527 53.050 0.059 0.000 0.924 13 N CB 1.489 40.005 38.487 0.049 0.000 1.186 13 N HN 0.864 nan 8.380 nan 0.000 0.492 14 E N 0.552 120.762 120.200 0.017 0.000 2.461 14 E HA -0.078 4.412 4.350 0.233 0.000 0.263 14 E C -0.401 176.202 176.600 0.004 0.000 1.143 14 E CA 0.004 56.405 56.400 0.003 0.000 0.994 14 E CB 0.287 29.984 29.700 -0.005 0.000 0.973 14 E HN 0.541 nan 8.360 nan 0.000 0.457 15 E N -1.048 119.153 120.200 0.003 0.000 3.547 15 E HA -0.260 4.230 4.350 0.233 0.000 0.300 15 E C -0.856 175.750 176.600 0.011 0.000 0.857 15 E CA 1.419 57.822 56.400 0.006 0.000 1.039 15 E CB -0.891 28.812 29.700 0.004 0.000 1.524 15 E HN 0.572 nan 8.360 nan 0.000 0.457 16 E N 0.597 120.803 120.200 0.010 0.000 2.227 16 E HA 0.323 4.813 4.350 0.233 0.000 0.268 16 E C -2.502 174.108 176.600 0.016 0.000 0.907 16 E CA -2.368 54.042 56.400 0.017 0.000 0.786 16 E CB 1.665 31.375 29.700 0.017 0.000 1.191 16 E HN -0.089 nan 8.360 nan 0.000 0.411 17 P HA 0.051 nan 4.420 nan 0.000 0.276 17 P C -0.587 176.741 177.300 0.047 0.000 1.230 17 P CA -0.124 63.002 63.100 0.043 0.000 0.776 17 P CB 0.834 32.607 31.700 0.121 0.000 0.888 18 V N 4.817 124.691 119.914 -0.065 0.000 2.459 18 V HA 0.226 4.485 4.120 0.233 0.000 0.295 18 V C -0.117 175.873 176.094 -0.173 0.000 1.029 18 V CA -0.459 61.793 62.300 -0.079 0.000 0.874 18 V CB 0.844 32.561 31.823 -0.176 0.000 0.985 18 V HN 0.526 nan 8.190 nan 0.000 0.438 19 H N 4.719 123.687 119.070 -0.170 0.000 2.673 19 H HA 0.532 5.228 4.556 0.232 0.000 0.293 19 H C -0.513 174.711 175.328 -0.173 0.000 1.065 19 H CA -0.269 55.675 56.048 -0.174 0.000 1.236 19 H CB 0.803 30.502 29.762 -0.106 0.000 1.389 19 H HN 0.474 nan 8.280 nan 0.000 0.481 20 L N 6.373 127.463 121.223 -0.221 0.000 2.255 20 L HA 0.357 4.837 4.340 0.233 0.000 0.289 20 L C -2.136 174.713 176.870 -0.034 0.000 1.046 20 L CA -1.872 52.871 54.840 -0.161 0.000 0.816 20 L CB 1.001 42.851 42.059 -0.348 0.000 1.197 20 L HN 0.413 nan 8.230 nan 0.000 0.427 21 P HA 0.259 nan 4.420 nan 0.000 0.281 21 P C -1.072 176.406 177.300 0.297 0.000 1.264 21 P CA -0.574 62.626 63.100 0.166 0.000 0.824 21 P CB 2.345 34.104 31.700 0.098 0.000 1.092 22 c N 1.607 120.357 118.600 0.250 0.000 3.113 22 c HA 0.465 5.175 4.570 0.233 0.000 0.376 22 c C -1.530 172.566 174.090 0.009 0.000 1.077 22 c CA -0.342 56.108 56.329 0.203 0.000 1.253 22 c CB 0.258 42.977 42.510 0.349 0.000 1.637 22 c HN 0.651 nan 8.230 nan 0.000 0.535 23 N N 2.213 120.884 118.700 -0.047 0.000 2.342 23 N HA 0.702 5.581 4.740 0.233 0.000 0.293 23 N C -1.425 174.002 175.510 -0.139 0.000 1.026 23 N CA -0.482 52.452 53.050 -0.193 0.000 0.857 23 N CB 0.961 39.396 38.487 -0.086 0.000 1.256 23 N HN 0.847 nan 8.380 nan 0.000 0.484 24 H N -0.782 118.306 119.070 0.030 0.000 2.538 24 H HA 0.340 5.036 4.556 0.233 0.000 0.239 24 H C 0.392 175.730 175.328 0.016 0.000 1.401 24 H CA -0.800 55.257 56.048 0.015 0.000 1.499 24 H CB 0.598 30.368 29.762 0.013 0.000 1.624 24 H HN 0.377 nan 8.280 nan 0.000 0.524 25 S N 1.740 117.474 115.700 0.058 0.000 2.353 25 S HA -0.176 4.434 4.470 0.233 0.000 0.222 25 S C 1.730 176.367 174.600 0.063 0.000 1.035 25 S CA 1.987 60.212 58.200 0.042 0.000 1.025 25 S CB -0.419 62.792 63.200 0.019 0.000 0.902 25 S HN 0.827 nan 8.310 nan 0.000 0.440 26 T N 0.071 114.661 114.554 0.060 0.000 3.366 26 T HA 0.365 4.854 4.350 0.233 0.000 0.249 26 T C 0.504 175.232 174.700 0.047 0.000 1.028 26 T CA -0.319 61.808 62.100 0.044 0.000 0.938 26 T CB -0.833 68.051 68.868 0.027 0.000 1.046 26 T HN 0.448 nan 8.240 nan 0.000 0.587 27 I N 1.602 122.218 120.570 0.076 0.000 2.892 27 I HA 0.149 4.458 4.170 0.233 0.000 0.287 27 I C 0.299 176.431 176.117 0.024 0.000 1.205 27 I CA 0.011 61.340 61.300 0.048 0.000 1.409 27 I CB 0.876 38.921 38.000 0.075 0.000 1.367 27 I HN 0.227 nan 8.210 nan 0.000 0.597 28 S N 3.821 119.522 115.700 0.002 0.000 2.730 28 S HA 0.367 4.977 4.470 0.233 0.000 0.284 28 S C 0.687 175.279 174.600 -0.014 0.000 1.153 28 S CA -0.214 57.985 58.200 -0.002 0.000 0.995 28 S CB 1.559 64.757 63.200 -0.003 0.000 1.058 28 S HN 0.832 nan 8.310 nan 0.000 0.552 29 G N 0.980 109.771 108.800 -0.015 0.000 3.340 29 G HA2 0.216 4.315 3.960 0.233 0.000 0.240 29 G HA3 0.216 4.315 3.960 0.233 0.000 0.240 29 G C -0.482 174.385 174.900 -0.055 0.000 1.327 29 G CA -0.208 44.874 45.100 -0.029 0.000 1.170 29 G HN 0.722 nan 8.290 nan 0.000 0.520 30 D N -1.804 118.572 120.400 -0.040 0.000 10.791 30 D HA -0.177 4.603 4.640 0.233 0.000 0.339 30 D C -0.632 175.653 176.300 -0.025 0.000 3.085 30 D CA 1.089 55.090 54.000 0.001 0.000 2.681 30 D CB -0.151 40.636 40.800 -0.022 0.000 1.164 30 D HN 0.321 nan 8.370 nan 0.000 0.922 31 Y N 0.741 121.096 120.300 0.093 0.000 2.361 31 Y HA 0.428 5.118 4.550 0.233 0.000 0.332 31 Y C 0.889 176.922 175.900 0.221 0.000 1.101 31 Y CA -0.892 57.319 58.100 0.185 0.000 1.137 31 Y CB 1.124 39.821 38.460 0.396 0.000 1.207 31 Y HN 0.217 nan 8.280 nan 0.000 0.463 32 I N 4.429 125.199 120.570 0.333 0.000 2.307 32 I HA 0.183 4.493 4.170 0.233 0.000 0.289 32 I C -0.090 176.263 176.117 0.392 0.000 1.021 32 I CA -0.352 61.088 61.300 0.233 0.000 1.224 32 I CB -0.033 38.055 38.000 0.145 0.000 1.376 32 I HN 0.621 nan 8.210 nan 0.000 0.470 33 H N 4.668 123.841 119.070 0.171 0.000 2.573 33 H HA 0.360 5.056 4.556 0.233 0.000 0.351 33 H C -1.339 174.083 175.328 0.157 0.000 1.163 33 H CA -0.614 55.601 56.048 0.278 0.000 1.205 33 H CB 2.233 32.170 29.762 0.291 0.000 1.605 33 H HN 0.457 nan 8.280 nan 0.000 0.525 34 W N 1.675 123.115 121.300 0.233 0.000 2.839 34 W HA 0.325 5.125 4.660 0.233 0.000 0.334 34 W C -1.228 175.374 176.519 0.139 0.000 1.064 34 W CA -0.407 57.058 57.345 0.200 0.000 1.236 34 W CB 1.090 30.607 29.460 0.095 0.000 1.405 34 W HN 0.453 nan 8.180 nan 0.000 0.478 35 Y N 2.071 122.589 120.300 0.363 0.000 2.602 35 Y HA 0.677 5.366 4.550 0.233 0.000 0.342 35 Y C 0.245 176.384 175.900 0.398 0.000 1.029 35 Y CA -1.574 56.722 58.100 0.327 0.000 1.080 35 Y CB 2.199 40.853 38.460 0.322 0.000 1.284 35 Y HN 0.420 nan 8.280 nan 0.000 0.485 36 R N 0.888 121.601 120.500 0.356 0.000 2.836 36 R HA 0.680 5.160 4.340 0.233 0.000 0.269 36 R C -1.826 174.554 176.300 0.134 0.000 1.010 36 R CA -1.161 54.961 56.100 0.037 0.000 0.930 36 R CB 2.241 32.251 30.300 -0.483 0.000 1.218 36 R HN 0.672 nan 8.270 nan 0.000 0.473 37 Q N 2.444 122.272 119.800 0.045 0.000 2.337 37 Q HA 0.285 4.765 4.340 0.233 0.000 0.260 37 Q C -1.546 174.447 176.000 -0.012 0.000 0.982 37 Q CA -0.765 55.081 55.803 0.072 0.000 0.734 37 Q CB 1.500 30.337 28.738 0.165 0.000 1.272 37 Q HN 0.590 nan 8.270 nan 0.000 0.461 38 L N 5.143 126.356 121.223 -0.016 0.000 2.452 38 L HA 0.335 4.814 4.340 0.233 0.000 0.267 38 L C -2.058 174.811 176.870 -0.002 0.000 1.188 38 L CA -1.247 53.583 54.840 -0.017 0.000 0.821 38 L CB 0.126 42.181 42.059 -0.006 0.000 1.102 38 L HN 0.582 nan 8.230 nan 0.000 0.470 39 P HA -0.111 nan 4.420 nan 0.000 0.257 39 P C 0.303 177.607 177.300 0.006 0.000 1.162 39 P CA 0.614 63.717 63.100 0.006 0.000 0.762 39 P CB 0.335 32.040 31.700 0.009 0.000 0.753 40 S N 1.044 116.747 115.700 0.004 0.000 3.587 40 S HA -0.189 4.421 4.470 0.233 0.000 0.337 40 S C 0.143 174.743 174.600 0.000 0.000 1.119 40 S CA 0.954 59.155 58.200 0.001 0.000 0.976 40 S CB -1.194 62.009 63.200 0.005 0.000 0.922 40 S HN 0.534 nan 8.310 nan 0.000 0.503 41 Q N -0.570 119.230 119.800 0.000 0.000 2.552 41 Q HA 0.652 5.132 4.340 0.233 0.000 0.289 41 Q C 0.519 176.518 176.000 -0.000 0.000 1.097 41 Q CA -0.360 55.445 55.803 0.004 0.000 0.812 41 Q CB 1.516 30.261 28.738 0.012 0.000 1.460 41 Q HN 0.370 nan 8.270 nan 0.000 0.452 42 G N 0.970 109.775 108.800 0.009 0.000 2.507 42 G HA2 0.475 4.575 3.960 0.233 0.000 0.271 42 G HA3 0.475 4.575 3.960 0.233 0.000 0.271 42 G C -2.446 172.478 174.900 0.040 0.000 1.189 42 G CA -0.796 44.308 45.100 0.007 0.000 0.859 42 G HN 0.236 nan 8.290 nan 0.000 0.542 43 P HA 0.175 nan 4.420 nan 0.000 0.269 43 P C -0.337 177.131 177.300 0.280 0.000 1.209 43 P CA 0.015 63.211 63.100 0.160 0.000 0.776 43 P CB 0.790 32.559 31.700 0.114 0.000 0.876 44 E N 1.620 122.011 120.200 0.318 0.000 2.340 44 E HA 0.269 4.759 4.350 0.233 0.000 0.273 44 E C -1.395 175.246 176.600 0.070 0.000 0.891 44 E CA -1.008 55.531 56.400 0.233 0.000 0.757 44 E CB 1.013 30.784 29.700 0.118 0.000 1.231 44 E HN 0.306 nan 8.360 nan 0.000 0.439 45 Y N 2.645 122.763 120.300 -0.303 0.000 2.411 45 Y HA 0.171 4.861 4.550 0.234 0.000 0.333 45 Y C 0.030 175.752 175.900 -0.297 0.000 1.186 45 Y CA 0.443 58.103 58.100 -0.733 0.000 1.381 45 Y CB 1.103 39.253 38.460 -0.516 0.000 1.273 45 Y HN 0.403 nan 8.280 nan 0.000 0.546 46 V N 6.337 125.685 119.914 -0.943 0.000 2.948 46 V HA 0.287 4.547 4.120 0.233 0.000 0.234 46 V C 0.031 175.651 176.094 -0.789 0.000 1.205 46 V CA 0.436 62.404 62.300 -0.554 0.000 1.234 46 V CB 0.324 32.056 31.823 -0.152 0.000 1.020 46 V HN 0.760 nan 8.190 nan 0.000 0.491 47 I N -0.473 119.505 120.570 -0.987 0.000 2.809 47 I HA 0.382 4.692 4.170 0.233 0.000 0.301 47 I C -2.400 173.672 176.117 -0.075 0.000 1.660 47 I CA -0.617 60.400 61.300 -0.472 0.000 0.950 47 I CB 2.182 40.079 38.000 -0.172 0.000 1.388 47 I HN 0.505 nan 8.210 nan 0.000 0.569 48 H N 3.147 122.202 119.070 -0.025 0.000 3.038 48 H HA 0.822 5.518 4.556 0.233 0.000 0.362 48 H C -1.636 173.724 175.328 0.052 0.000 1.167 48 H CA -0.371 55.642 56.048 -0.058 0.000 1.197 48 H CB 1.649 31.096 29.762 -0.526 0.000 1.840 48 H HN 0.853 nan 8.280 nan 0.000 0.540 49 G N 0.918 109.711 108.800 -0.013 0.000 2.684 49 G HA2 0.437 4.536 3.960 0.233 0.000 0.290 49 G HA3 0.437 4.536 3.960 0.233 0.000 0.290 49 G C -0.944 174.000 174.900 0.073 0.000 1.425 49 G CA -0.400 44.690 45.100 -0.017 0.000 0.822 49 G HN 0.633 nan 8.290 nan 0.000 0.482 50 L N -0.927 120.250 121.223 -0.077 0.000 2.924 50 L HA 0.349 4.829 4.340 0.233 0.000 0.172 50 L C 2.502 179.301 176.870 -0.117 0.000 1.292 50 L CA 1.718 56.407 54.840 -0.250 0.000 0.870 50 L CB 0.281 42.029 42.059 -0.518 0.000 1.305 50 L HN 0.769 nan 8.230 nan 0.000 0.535 51 T N -3.211 111.289 114.554 -0.091 0.000 3.311 51 T HA 0.222 4.711 4.350 0.233 0.000 0.239 51 T C 1.072 175.763 174.700 -0.016 0.000 0.976 51 T CA 0.416 62.492 62.100 -0.041 0.000 1.283 51 T CB -0.850 67.992 68.868 -0.044 0.000 1.113 51 T HN 0.441 nan 8.240 nan 0.000 0.392 55 V N 2.689 122.596 119.914 -0.013 0.000 2.318 55 V HA 0.303 4.563 4.120 0.233 0.000 0.271 55 V C 0.022 176.111 176.094 -0.009 0.000 1.030 55 V CA -0.547 61.743 62.300 -0.016 0.000 0.844 55 V CB 0.534 32.336 31.823 -0.035 0.000 1.015 55 V HN 0.521 nan 8.190 nan 0.000 0.460 56 N N 3.971 122.677 118.700 0.009 0.000 2.495 56 N HA 0.634 5.513 4.740 0.233 0.000 0.280 56 N C -0.434 175.098 175.510 0.036 0.000 1.168 56 N CA -0.544 52.526 53.050 0.034 0.000 0.978 56 N CB 1.126 39.633 38.487 0.033 0.000 1.191 56 N HN 0.770 nan 8.380 nan 0.000 0.497 57 N N -0.885 117.855 118.700 0.066 0.000 3.043 57 N HA 0.183 5.062 4.740 0.233 0.000 0.243 57 N C -1.283 174.281 175.510 0.089 0.000 1.347 57 N CA -0.849 52.233 53.050 0.054 0.000 0.896 57 N CB 1.097 39.603 38.487 0.030 0.000 1.501 57 N HN 0.519 nan 8.380 nan 0.000 0.504 62 A N 1.250 124.000 122.820 -0.117 0.000 2.422 62 A HA 0.917 5.377 4.320 0.233 0.000 0.302 62 A C -0.774 176.673 177.584 -0.228 0.000 1.041 62 A CA -0.460 51.401 52.037 -0.293 0.000 0.708 62 A CB 1.776 20.626 19.000 -0.250 0.000 1.257 62 A HN 0.302 nan 8.150 nan 0.000 0.414 63 S N 0.068 115.561 115.700 -0.345 0.000 2.638 63 S HA 0.788 5.397 4.470 0.233 0.000 0.302 63 S C -1.214 173.248 174.600 -0.230 0.000 1.096 63 S CA -0.472 57.632 58.200 -0.160 0.000 0.953 63 S CB 1.586 64.797 63.200 0.019 0.000 1.107 63 S HN 0.963 nan 8.310 nan 0.000 0.503 64 L N 1.974 123.115 121.223 -0.136 0.000 2.381 64 L HA 0.833 5.313 4.340 0.233 0.000 0.274 64 L C -0.828 176.011 176.870 -0.052 0.000 0.988 64 L CA -0.347 54.416 54.840 -0.129 0.000 0.824 64 L CB 1.165 43.182 42.059 -0.070 0.000 1.263 64 L HN 0.741 nan 8.230 nan 0.000 0.410 65 A N 6.249 129.045 122.820 -0.041 0.000 2.318 65 A HA 0.823 5.282 4.320 0.233 0.000 0.324 65 A C -0.865 176.754 177.584 0.057 0.000 1.170 65 A CA -0.411 51.630 52.037 0.008 0.000 0.810 65 A CB 0.534 19.537 19.000 0.006 0.000 1.198 65 A HN 0.673 nan 8.150 nan 0.000 0.484 66 I N 2.256 122.866 120.570 0.065 0.000 2.406 66 I HA 0.477 4.787 4.170 0.233 0.000 0.290 66 I C 0.849 177.012 176.117 0.078 0.000 0.999 66 I CA -0.503 60.858 61.300 0.101 0.000 1.124 66 I CB 1.919 39.978 38.000 0.098 0.000 1.289 66 I HN 0.759 nan 8.210 nan 0.000 0.441 67 A N 4.639 127.511 122.820 0.087 0.000 2.520 67 A HA 0.023 4.483 4.320 0.233 0.000 0.235 67 A C 1.328 178.943 177.584 0.052 0.000 1.065 67 A CA 0.091 52.162 52.037 0.057 0.000 0.764 67 A CB 0.180 19.206 19.000 0.043 0.000 1.002 67 A HN 0.937 nan 8.150 nan 0.000 0.502 68 E N 0.452 120.672 120.200 0.034 0.000 2.070 68 E HA -0.258 4.232 4.350 0.233 0.000 0.197 68 E C 1.089 177.706 176.600 0.029 0.000 1.004 68 E CA 1.799 58.215 56.400 0.026 0.000 0.805 68 E CB 0.002 29.713 29.700 0.018 0.000 0.744 68 E HN 0.872 nan 8.360 nan 0.000 0.451 69 D N -0.575 119.844 120.400 0.031 0.000 2.349 69 D HA -0.126 4.654 4.640 0.233 0.000 0.224 69 D C 0.152 176.484 176.300 0.053 0.000 1.029 69 D CA 0.224 54.243 54.000 0.032 0.000 0.879 69 D CB -0.126 40.688 40.800 0.024 0.000 0.906 69 D HN 0.121 nan 8.370 nan 0.000 0.528 70 R N -0.406 120.140 120.500 0.077 0.000 3.875 70 R HA -0.180 4.299 4.340 0.233 0.000 0.321 70 R C 0.248 176.685 176.300 0.228 0.000 1.196 70 R CA 0.984 57.171 56.100 0.146 0.000 0.868 70 R CB -2.233 28.126 30.300 0.099 0.000 1.333 70 R HN 0.374 nan 8.270 nan 0.000 0.522 71 K N 0.834 121.293 120.400 0.099 0.000 2.387 71 K HA 0.079 4.538 4.320 0.233 0.000 0.198 71 K C 0.396 176.822 176.600 -0.289 0.000 1.022 71 K CA 0.664 56.964 56.287 0.022 0.000 1.128 71 K CB 0.765 33.268 32.500 0.006 0.000 0.853 71 K HN 0.360 nan 8.250 nan 0.000 0.523 72 S N -0.366 115.138 115.700 -0.327 0.000 2.552 72 S HA 0.503 5.112 4.470 0.233 0.000 0.272 72 S C -0.892 173.656 174.600 -0.088 0.000 1.150 72 S CA -0.848 57.102 58.200 -0.416 0.000 0.849 72 S CB 1.816 64.922 63.200 -0.156 0.000 1.113 72 S HN 0.087 nan 8.310 nan 0.000 0.458 73 S N 0.628 116.361 115.700 0.055 0.000 2.625 73 S HA 0.885 5.495 4.470 0.233 0.000 0.271 73 S C -1.152 173.592 174.600 0.240 0.000 1.161 73 S CA -0.836 57.517 58.200 0.255 0.000 0.820 73 S CB 1.538 65.041 63.200 0.505 0.000 1.137 73 S HN 0.984 nan 8.310 nan 0.000 0.470 74 T N 1.658 116.297 114.554 0.143 0.000 2.916 74 T HA 0.592 5.082 4.350 0.233 0.000 0.298 74 T C -1.358 173.181 174.700 -0.269 0.000 1.031 74 T CA -0.507 61.587 62.100 -0.010 0.000 0.993 74 T CB 1.383 70.242 68.868 -0.016 0.000 1.045 74 T HN 0.739 nan 8.240 nan 0.000 0.454 75 L N 4.138 124.968 121.223 -0.654 0.000 2.282 75 L HA 0.681 5.161 4.340 0.233 0.000 0.288 75 L C -1.192 175.247 176.870 -0.718 0.000 1.033 75 L CA -0.391 53.859 54.840 -0.984 0.000 0.807 75 L CB 0.350 41.296 42.059 -1.855 0.000 1.209 75 L HN 0.633 nan 8.230 nan 0.000 0.423 76 I N 6.652 126.840 120.570 -0.637 0.000 2.382 76 I HA 0.298 4.607 4.170 0.233 0.000 0.285 76 I C -0.789 174.897 176.117 -0.720 0.000 1.007 76 I CA -0.504 60.376 61.300 -0.699 0.000 1.142 76 I CB 1.311 38.908 38.000 -0.672 0.000 1.289 76 I HN 0.465 nan 8.210 nan 0.000 0.453 77 L N 6.003 126.875 121.223 -0.585 0.000 2.257 77 L HA 0.316 4.795 4.340 0.233 0.000 0.290 77 L C 1.224 177.872 176.870 -0.368 0.000 1.044 77 L CA -0.683 53.885 54.840 -0.454 0.000 0.810 77 L CB 0.656 42.526 42.059 -0.315 0.000 1.193 77 L HN 0.606 nan 8.230 nan 0.000 0.425 78 H N 2.905 121.899 119.070 -0.127 0.000 2.545 78 H HA 0.034 4.730 4.556 0.233 0.000 0.282 78 H C 0.597 175.894 175.328 -0.052 0.000 1.020 78 H CA 0.678 56.676 56.048 -0.084 0.000 1.243 78 H CB 0.220 29.942 29.762 -0.067 0.000 1.377 78 H HN 0.477 nan 8.280 nan 0.000 0.581 79 R N 0.366 120.884 120.500 0.031 0.000 3.189 79 R HA 0.333 4.813 4.340 0.233 0.000 0.222 79 R C -1.046 175.251 176.300 -0.005 0.000 1.735 79 R CA -0.155 55.957 56.100 0.019 0.000 1.129 79 R CB 0.234 30.553 30.300 0.033 0.000 1.549 79 R HN 0.119 nan 8.270 nan 0.000 0.525 80 A N 1.735 124.542 122.820 -0.022 0.000 2.555 80 A HA 0.335 4.795 4.320 0.233 0.000 0.233 80 A C 0.398 177.977 177.584 -0.008 0.000 1.060 80 A CA 0.849 52.872 52.037 -0.024 0.000 0.759 80 A CB 0.317 19.297 19.000 -0.033 0.000 0.995 80 A HN 0.716 nan 8.150 nan 0.000 0.506 81 T N -1.022 113.530 114.554 -0.003 0.000 2.841 81 T HA 0.526 5.015 4.350 0.233 0.000 0.296 81 T C 0.840 175.539 174.700 -0.002 0.000 1.166 81 T CA -0.523 61.576 62.100 -0.002 0.000 1.007 81 T CB 0.510 69.380 68.868 0.003 0.000 1.253 81 T HN 0.349 nan 8.240 nan 0.000 0.511 82 L N 0.094 121.312 121.223 -0.008 0.000 2.079 82 L HA -0.031 4.449 4.340 0.233 0.000 0.210 82 L C 3.064 179.934 176.870 0.001 0.000 1.081 82 L CA 1.239 56.072 54.840 -0.012 0.000 0.752 82 L CB -0.487 41.560 42.059 -0.020 0.000 0.896 82 L HN 0.661 nan 8.230 nan 0.000 0.433 83 R N -0.175 120.329 120.500 0.008 0.000 2.237 83 R HA -0.126 4.353 4.340 0.233 0.000 0.219 83 R C 1.152 177.472 176.300 0.034 0.000 1.080 83 R CA 0.802 56.912 56.100 0.016 0.000 0.995 83 R CB -0.177 30.133 30.300 0.016 0.000 0.875 83 R HN 0.367 nan 8.270 nan 0.000 0.462 84 D N 0.397 120.826 120.400 0.047 0.000 2.349 84 D HA 0.029 4.809 4.640 0.233 0.000 0.224 84 D C -0.040 176.350 176.300 0.150 0.000 1.029 84 D CA 0.250 54.313 54.000 0.105 0.000 0.879 84 D CB 0.232 41.078 40.800 0.077 0.000 0.906 84 D HN 0.115 nan 8.370 nan 0.000 0.528 85 A N 0.640 123.505 122.820 0.074 0.000 2.444 85 A HA 0.556 5.016 4.320 0.233 0.000 0.273 85 A C 0.352 177.968 177.584 0.053 0.000 1.136 85 A CA 0.331 52.407 52.037 0.065 0.000 0.799 85 A CB 0.155 19.157 19.000 0.004 0.000 1.081 85 A HN 0.180 nan 8.150 nan 0.000 0.509 86 A N 1.960 124.826 122.820 0.077 0.000 2.375 86 A HA 0.556 5.016 4.320 0.233 0.000 0.299 86 A C -1.091 176.446 177.584 -0.078 0.000 1.044 86 A CA -0.307 51.705 52.037 -0.042 0.000 0.585 86 A CB 0.016 18.929 19.000 -0.144 0.000 1.438 86 A HN 1.322 nan 8.150 nan 0.000 0.574 87 V N 0.778 120.586 119.914 -0.177 0.000 2.432 87 V HA 0.498 4.757 4.120 0.233 0.000 0.275 87 V C -0.960 174.863 176.094 -0.452 0.000 1.043 87 V CA -0.045 62.110 62.300 -0.241 0.000 0.925 87 V CB 0.449 32.117 31.823 -0.258 0.000 0.985 87 V HN 0.633 nan 8.190 nan 0.000 0.466 88 Y N 3.745 123.940 120.300 -0.174 0.000 2.360 88 Y HA 0.650 5.339 4.550 0.232 0.000 0.337 88 Y C -0.470 175.368 175.900 -0.102 0.000 1.039 88 Y CA -0.501 57.645 58.100 0.076 0.000 1.109 88 Y CB 1.664 40.293 38.460 0.281 0.000 1.201 88 Y HN 0.543 nan 8.280 nan 0.000 0.458 89 Y N 1.187 121.713 120.300 0.376 0.000 2.391 89 Y HA 0.457 5.147 4.550 0.234 0.000 0.341 89 Y C -0.436 175.238 175.900 -0.376 0.000 0.965 89 Y CA -1.163 56.991 58.100 0.091 0.000 1.067 89 Y CB 1.616 40.219 38.460 0.238 0.000 1.199 89 Y HN 0.588 nan 8.280 nan 0.000 0.450 90 c N 6.229 124.488 118.600 -0.569 0.000 2.273 90 c HA 0.845 5.555 4.570 0.233 0.000 0.328 90 c C -0.466 173.363 174.090 -0.435 0.000 1.275 90 c CA -0.573 55.120 56.329 -1.061 0.000 1.704 90 c CB -1.814 40.112 42.510 -0.973 0.000 2.326 90 c HN 0.741 nan 8.230 nan 0.000 0.517 91 I N 5.673 126.025 120.570 -0.363 0.000 2.769 91 I HA 0.427 4.736 4.170 0.233 0.000 0.298 91 I C -1.086 174.929 176.117 -0.170 0.000 1.128 91 I CA -0.684 60.471 61.300 -0.243 0.000 1.031 91 I CB 1.979 39.783 38.000 -0.327 0.000 1.235 91 I HN 0.242 nan 8.210 nan 0.000 0.423 92 L N 6.644 127.762 121.223 -0.175 0.000 2.502 92 L HA 0.397 4.876 4.340 0.233 0.000 0.247 92 L C -1.834 174.924 176.870 -0.187 0.000 1.180 92 L CA -1.337 53.423 54.840 -0.133 0.000 0.956 92 L CB 0.397 42.390 42.059 -0.110 0.000 1.282 92 L HN 0.298 nan 8.230 nan 0.000 0.470 93 P HA -0.132 nan 4.420 nan 0.000 0.216 93 P C 1.575 178.733 177.300 -0.236 0.000 1.150 93 P CA 1.378 64.275 63.100 -0.339 0.000 0.843 93 P CB 0.302 31.694 31.700 -0.514 0.000 0.787 94 L N -1.976 119.169 121.223 -0.130 0.000 2.395 94 L HA 0.142 4.622 4.340 0.233 0.000 0.218 94 L C 1.124 177.959 176.870 -0.059 0.000 1.130 94 L CA 0.435 55.241 54.840 -0.057 0.000 0.826 94 L CB -1.046 41.045 42.059 0.053 0.000 0.941 94 L HN -0.070 nan 8.230 nan 0.000 0.451 95 A N 0.877 123.654 122.820 -0.072 0.000 2.640 95 A HA -0.144 4.315 4.320 0.233 0.000 0.300 95 A C 1.468 179.035 177.584 -0.029 0.000 1.499 95 A CA 0.783 52.785 52.037 -0.060 0.000 0.759 95 A CB -1.915 17.035 19.000 -0.084 0.000 1.048 95 A HN 0.967 nan 8.150 nan 0.000 0.450 96 G N -2.141 106.652 108.800 -0.012 0.000 2.189 96 G HA2 0.197 4.297 3.960 0.233 0.000 0.267 96 G HA3 0.197 4.297 3.960 0.233 0.000 0.267 96 G C 1.142 176.047 174.900 0.009 0.000 0.975 96 G CA 1.027 46.127 45.100 -0.000 0.000 0.644 96 G HN 2.990 nan 8.290 nan 0.000 0.537 97 G N -2.216 106.591 108.800 0.012 0.000 2.192 97 G HA2 0.016 4.116 3.960 0.233 0.000 0.193 97 G HA3 0.016 4.116 3.960 0.233 0.000 0.193 97 G C 1.301 176.212 174.900 0.019 0.000 0.999 97 G CA 1.390 46.505 45.100 0.024 0.000 0.659 97 G HN 2.079 nan 8.290 nan 0.000 0.503 98 T N -2.206 112.348 114.554 -0.000 0.000 3.081 98 T HA 0.555 5.045 4.350 0.233 0.000 0.255 98 T C 1.088 175.777 174.700 -0.019 0.000 1.113 98 T CA 1.348 63.446 62.100 -0.003 0.000 1.082 98 T CB 0.676 69.536 68.868 -0.013 0.000 0.939 98 T HN 0.672 nan 8.240 nan 0.000 0.506 99 S N 0.313 115.980 115.700 -0.055 0.000 2.751 99 S HA 0.730 5.340 4.470 0.233 0.000 0.310 99 S C -1.366 173.182 174.600 -0.087 0.000 1.128 99 S CA -1.021 57.083 58.200 -0.160 0.000 0.931 99 S CB 1.014 64.052 63.200 -0.271 0.000 1.177 99 S HN 0.519 nan 8.310 nan 0.000 0.530 103 K N 1.870 122.007 120.400 -0.438 0.000 2.543 103 K HA 0.121 4.581 4.320 0.233 0.000 0.279 103 K C -0.237 176.147 176.600 -0.360 0.000 1.001 103 K CA 0.151 56.221 56.287 -0.362 0.000 1.088 103 K CB 0.083 32.247 32.500 -0.561 0.000 0.863 103 K HN 0.162 nan 8.250 nan 0.000 0.488 104 L N 4.501 125.520 121.223 -0.340 0.000 2.305 104 L HA 0.178 4.657 4.340 0.233 0.000 0.281 104 L C 0.062 176.687 176.870 -0.409 0.000 1.085 104 L CA -0.473 54.055 54.840 -0.519 0.000 0.813 104 L CB 1.535 43.077 42.059 -0.861 0.000 1.157 104 L HN 0.724 nan 8.230 nan 0.000 0.436 105 T N 3.249 117.555 114.554 -0.413 0.000 3.336 105 T HA 0.360 4.850 4.350 0.233 0.000 0.384 105 T C -0.137 174.445 174.700 -0.196 0.000 1.704 105 T CA -0.437 61.533 62.100 -0.217 0.000 1.334 105 T CB -0.554 68.219 68.868 -0.159 0.000 1.131 105 T HN 0.088 nan 8.240 nan 0.000 0.684 106 F N 1.605 121.412 119.950 -0.239 0.000 2.572 106 F HA 0.443 5.109 4.527 0.233 0.000 0.370 106 F C 1.511 177.291 175.800 -0.033 0.000 1.103 106 F CA -0.212 57.647 58.000 -0.235 0.000 1.286 106 F CB 0.255 38.841 39.000 -0.690 0.000 1.105 106 F HN 0.465 nan 8.300 nan 0.000 0.583 107 G N 1.169 110.146 108.800 0.294 0.000 3.086 107 G HA2 0.105 4.205 3.960 0.233 0.000 0.159 107 G HA3 0.105 4.205 3.960 0.233 0.000 0.159 107 G C 0.560 175.626 174.900 0.277 0.000 1.654 107 G CA -0.032 45.187 45.100 0.200 0.000 1.078 107 G HN 0.504 nan 8.290 nan 0.000 0.558 108 Q N -0.786 119.126 119.800 0.186 0.000 2.250 108 Q HA 0.311 4.791 4.340 0.233 0.000 0.200 108 Q C 1.320 177.382 176.000 0.103 0.000 0.941 108 Q CA 1.224 57.118 55.803 0.151 0.000 0.872 108 Q CB -0.419 28.366 28.738 0.078 0.000 0.965 108 Q HN 1.210 nan 8.270 nan 0.000 0.480 109 G N -0.802 108.029 108.800 0.052 0.000 2.741 109 G HA2 -0.208 3.892 3.960 0.233 0.000 0.222 109 G HA3 -0.208 3.892 3.960 0.233 0.000 0.222 109 G C -0.714 174.128 174.900 -0.096 0.000 1.364 109 G CA -0.224 44.763 45.100 -0.187 0.000 0.866 109 G HN 0.250 nan 8.290 nan 0.000 0.555 110 T N 0.480 114.991 114.554 -0.072 0.000 2.812 110 T HA 0.590 5.080 4.350 0.233 0.000 0.282 110 T C 0.390 175.122 174.700 0.053 0.000 0.990 110 T CA -0.345 61.781 62.100 0.042 0.000 0.960 110 T CB 1.323 70.273 68.868 0.137 0.000 0.948 110 T HN 0.642 nan 8.240 nan 0.000 0.438 111 I N 3.759 124.351 120.570 0.038 0.000 2.322 111 I HA 0.251 4.560 4.170 0.233 0.000 0.292 111 I C -0.264 175.901 176.117 0.079 0.000 1.060 111 I CA -0.650 60.677 61.300 0.045 0.000 1.309 111 I CB 0.669 38.683 38.000 0.023 0.000 1.415 111 I HN 0.342 nan 8.210 nan 0.000 0.492 112 L N 7.613 128.921 121.223 0.141 0.000 2.255 112 L HA 0.403 4.883 4.340 0.233 0.000 0.289 112 L C -0.039 176.853 176.870 0.037 0.000 1.046 112 L CA 0.456 55.358 54.840 0.104 0.000 0.816 112 L CB 1.002 43.162 42.059 0.167 0.000 1.197 112 L HN 0.461 nan 8.230 nan 0.000 0.427 113 T N 4.633 119.165 114.554 -0.036 0.000 2.799 113 T HA 0.467 4.957 4.350 0.233 0.000 0.286 113 T C -0.337 174.228 174.700 -0.224 0.000 0.973 113 T CA -0.339 61.672 62.100 -0.149 0.000 1.035 113 T CB 1.272 70.007 68.868 -0.222 0.000 0.932 113 T HN 0.343 nan 8.240 nan 0.000 0.469 114 V N 4.873 124.658 119.914 -0.215 0.000 2.293 114 V HA 0.237 4.497 4.120 0.233 0.000 0.275 114 V C -0.178 175.806 176.094 -0.183 0.000 1.021 114 V CA -0.854 61.354 62.300 -0.153 0.000 0.815 114 V CB -0.120 31.668 31.823 -0.058 0.000 1.025 114 V HN 0.894 nan 8.190 nan 0.000 0.448 115 H N 6.300 125.371 119.070 0.002 0.000 2.683 115 H HA 0.290 4.989 4.556 0.240 0.000 0.339 115 H C -2.144 173.167 175.328 -0.028 0.000 1.081 115 H CA -1.270 54.773 56.048 -0.009 0.000 1.432 115 H CB 1.093 30.857 29.762 0.003 0.000 1.462 115 H HN 0.439 nan 8.280 nan 0.000 0.557 116 P HA -0.015 nan 4.420 nan 0.000 0.276 116 P C -0.638 176.653 177.300 -0.016 0.000 1.244 116 P CA -0.566 62.527 63.100 -0.010 0.000 0.801 116 P CB 0.979 32.635 31.700 -0.073 0.000 1.006 117 N N 2.330 121.009 118.700 -0.034 0.000 2.645 117 N HA 0.175 5.055 4.740 0.233 0.000 0.233 117 N C -0.166 175.305 175.510 -0.064 0.000 1.058 117 N CA -0.300 52.730 53.050 -0.033 0.000 0.942 117 N CB 0.083 38.558 38.487 -0.019 0.000 1.210 117 N HN 0.296 nan 8.380 nan 0.000 0.512 118 I N 1.855 122.375 120.570 -0.083 0.000 2.389 118 I HA 0.004 4.314 4.170 0.233 0.000 0.295 118 I C 1.481 177.565 176.117 -0.055 0.000 1.117 118 I CA 0.366 61.599 61.300 -0.112 0.000 1.317 118 I CB 0.294 38.203 38.000 -0.151 0.000 1.431 118 I HN 0.396 nan 8.210 nan 0.000 0.521 119 Q N 4.833 124.612 119.800 -0.034 0.000 2.322 119 Q HA 0.114 4.594 4.340 0.233 0.000 0.203 119 Q C 0.068 176.078 176.000 0.017 0.000 0.923 119 Q CA 0.343 56.143 55.803 -0.004 0.000 0.949 119 Q CB 0.338 29.077 28.738 0.002 0.000 1.039 119 Q HN 0.538 nan 8.270 nan 0.000 0.496 120 N N 0.821 119.537 118.700 0.027 0.000 2.604 120 N HA 0.187 5.067 4.740 0.233 0.000 0.284 120 N C -2.731 172.813 175.510 0.057 0.000 1.716 120 N CA -0.730 52.352 53.050 0.054 0.000 0.859 120 N CB 1.138 39.683 38.487 0.096 0.000 1.403 120 N HN 0.124 nan 8.380 nan 0.000 0.501 121 P HA -0.017 nan 4.420 nan 0.000 0.269 121 P C -0.142 177.189 177.300 0.052 0.000 1.185 121 P CA 0.834 63.952 63.100 0.029 0.000 0.769 121 P CB 0.534 32.252 31.700 0.031 0.000 0.809 122 D N 0.228 120.664 120.400 0.060 0.000 3.937 122 D HA 0.090 4.870 4.640 0.233 0.000 0.250 122 D C -2.717 173.640 176.300 0.094 0.000 1.434 122 D CA -0.948 53.098 54.000 0.076 0.000 0.834 122 D CB -0.149 40.700 40.800 0.081 0.000 1.395 122 D HN 0.094 nan 8.370 nan 0.000 0.778 123 P HA 0.391 nan 4.420 nan 0.000 0.265 123 P C -0.591 176.769 177.300 0.101 0.000 1.187 123 P CA 0.059 63.233 63.100 0.124 0.000 0.766 123 P CB 1.249 33.080 31.700 0.217 0.000 0.820 124 A N 2.170 125.006 122.820 0.026 0.000 2.597 124 A HA 0.548 5.007 4.320 0.233 0.000 0.292 124 A C -1.563 175.813 177.584 -0.347 0.000 1.057 124 A CA -0.543 51.336 52.037 -0.264 0.000 0.674 124 A CB 1.283 20.049 19.000 -0.388 0.000 1.278 124 A HN 0.239 nan 8.150 nan 0.000 0.416 125 V N 2.104 121.604 119.914 -0.690 0.000 2.398 125 V HA 0.427 4.687 4.120 0.233 0.000 0.282 125 V C -1.296 174.555 176.094 -0.405 0.000 1.014 125 V CA -0.311 61.751 62.300 -0.396 0.000 0.838 125 V CB 0.296 31.875 31.823 -0.407 0.000 1.018 125 V HN 0.733 nan 8.190 nan 0.000 0.432 126 Y N 1.957 122.280 120.300 0.038 0.000 2.432 126 Y HA 0.602 5.303 4.550 0.251 0.000 0.322 126 Y C 0.516 176.467 175.900 0.085 0.000 1.246 126 Y CA -0.742 57.381 58.100 0.038 0.000 1.268 126 Y CB 1.026 39.528 38.460 0.070 0.000 1.276 126 Y HN 0.571 nan 8.280 nan 0.000 0.499 127 Q N 1.573 121.519 119.800 0.244 0.000 2.348 127 Q HA 0.532 5.012 4.340 0.233 0.000 0.265 127 Q C -2.141 173.957 176.000 0.162 0.000 0.998 127 Q CA -0.730 55.181 55.803 0.180 0.000 0.831 127 Q CB 0.718 29.528 28.738 0.121 0.000 1.251 127 Q HN 0.603 nan 8.270 nan 0.000 0.456 128 L N 4.454 125.773 121.223 0.160 0.000 2.295 128 L HA 0.520 5.000 4.340 0.233 0.000 0.285 128 L C 0.057 176.984 176.870 0.095 0.000 1.035 128 L CA -0.248 54.661 54.840 0.116 0.000 0.806 128 L CB 1.392 43.518 42.059 0.112 0.000 1.214 128 L HN 0.670 nan 8.230 nan 0.000 0.426 129 R N 0.489 121.031 120.500 0.069 0.000 2.543 129 R HA 0.460 4.940 4.340 0.233 0.000 0.268 129 R C -0.421 175.902 176.300 0.038 0.000 1.067 129 R CA -0.936 55.197 56.100 0.056 0.000 1.142 129 R CB 0.764 31.092 30.300 0.046 0.000 1.110 129 R HN 0.420 nan 8.270 nan 0.000 0.549 130 D N -0.336 120.082 120.400 0.030 0.000 2.360 130 D HA 0.002 4.782 4.640 0.233 0.000 0.242 130 D C 0.507 176.814 176.300 0.011 0.000 1.184 130 D CA 0.228 54.236 54.000 0.014 0.000 0.930 130 D CB 1.230 42.036 40.800 0.011 0.000 1.161 130 D HN 0.682 nan 8.370 nan 0.000 0.447 131 S N 0.615 116.318 115.700 0.004 0.000 2.505 131 S HA 0.025 4.634 4.470 0.233 0.000 0.216 131 S C 1.175 175.776 174.600 0.002 0.000 1.018 131 S CA -0.044 58.158 58.200 0.003 0.000 0.911 131 S CB 0.744 63.944 63.200 -0.000 0.000 0.818 131 S HN 0.407 nan 8.310 nan 0.000 0.497 132 K N 1.984 122.384 120.400 -0.000 0.000 2.354 132 K HA 0.427 4.887 4.320 0.233 0.000 0.210 132 K C 1.216 177.817 176.600 0.002 0.000 1.184 132 K CA 0.685 56.971 56.287 -0.001 0.000 0.880 132 K CB -0.488 32.009 32.500 -0.006 0.000 1.328 132 K HN 0.156 nan 8.250 nan 0.000 0.466 133 S N -0.885 114.815 115.700 0.002 0.000 2.587 133 S HA 0.167 4.777 4.470 0.233 0.000 0.252 133 S C 1.073 175.681 174.600 0.013 0.000 1.282 133 S CA 0.447 58.651 58.200 0.006 0.000 0.977 133 S CB 0.264 63.468 63.200 0.006 0.000 1.015 133 S HN 0.450 nan 8.310 nan 0.000 0.557 134 S N -1.078 114.632 115.700 0.017 0.000 2.882 134 S HA 0.275 4.885 4.470 0.233 0.000 0.258 134 S C -0.362 174.256 174.600 0.030 0.000 1.081 134 S CA -0.159 58.054 58.200 0.022 0.000 0.886 134 S CB -0.043 63.169 63.200 0.019 0.000 0.855 134 S HN 0.669 nan 8.310 nan 0.000 0.467 135 D N 2.039 122.459 120.400 0.033 0.000 2.892 135 D HA 0.340 5.120 4.640 0.233 0.000 0.291 135 D C -0.906 175.427 176.300 0.055 0.000 1.341 135 D CA -0.027 54.000 54.000 0.045 0.000 0.844 135 D CB 0.690 41.516 40.800 0.042 0.000 1.093 135 D HN 0.376 nan 8.370 nan 0.000 0.480 136 K N 0.319 120.750 120.400 0.051 0.000 2.274 136 K HA 0.535 4.995 4.320 0.233 0.000 0.262 136 K C -0.467 176.179 176.600 0.076 0.000 0.961 136 K CA -0.475 55.846 56.287 0.056 0.000 0.833 136 K CB 2.599 35.113 32.500 0.022 0.000 1.102 136 K HN -0.164 nan 8.250 nan 0.000 0.436 137 S N 1.639 117.412 115.700 0.122 0.000 2.570 137 S HA 0.666 5.276 4.470 0.233 0.000 0.286 137 S C -1.365 173.371 174.600 0.226 0.000 1.099 137 S CA -0.653 57.644 58.200 0.160 0.000 0.913 137 S CB 1.500 64.811 63.200 0.184 0.000 1.085 137 S HN 0.260 nan 8.310 nan 0.000 0.480 138 V N 2.088 122.142 119.914 0.232 0.000 2.760 138 V HA 0.465 4.725 4.120 0.233 0.000 0.309 138 V C -0.728 175.556 176.094 0.317 0.000 1.077 138 V CA -0.748 61.736 62.300 0.306 0.000 0.910 138 V CB 1.715 33.663 31.823 0.208 0.000 1.008 138 V HN 1.043 nan 8.190 nan 0.000 0.424 139 c N 5.110 123.942 118.600 0.388 0.000 2.319 139 c HA 0.695 5.405 4.570 0.233 0.000 0.335 139 c C -0.097 174.264 174.090 0.451 0.000 1.274 139 c CA -0.538 56.005 56.329 0.357 0.000 1.806 139 c CB 0.716 43.399 42.510 0.287 0.000 2.329 139 c HN 0.692 nan 8.230 nan 0.000 0.524 140 L N 4.743 126.218 121.223 0.419 0.000 2.345 140 L HA 0.554 5.034 4.340 0.233 0.000 0.274 140 L C -0.887 176.219 176.870 0.393 0.000 0.999 140 L CA -0.171 54.923 54.840 0.425 0.000 0.849 140 L CB 0.394 42.665 42.059 0.353 0.000 1.220 140 L HN 0.618 nan 8.230 nan 0.000 0.422 141 F N 4.970 125.008 119.950 0.146 0.000 2.371 141 F HA 0.700 5.304 4.527 0.130 0.000 0.363 141 F C -0.059 175.837 175.800 0.160 0.000 1.122 141 F CA -0.037 57.866 58.000 -0.162 0.000 1.129 141 F CB 0.838 39.236 39.000 -1.003 0.000 1.173 141 F HN 0.582 nan 8.300 nan 0.000 0.489 142 T N 3.628 118.149 114.554 -0.056 0.000 2.812 142 T HA 0.345 4.835 4.350 0.233 0.000 0.294 142 T C -0.648 173.946 174.700 -0.176 0.000 1.159 142 T CA -0.255 61.779 62.100 -0.111 0.000 1.008 142 T CB 1.106 70.012 68.868 0.063 0.000 1.289 142 T HN 0.565 nan 8.240 nan 0.000 0.514 143 D N -0.159 120.051 120.400 -0.316 0.000 3.079 143 D HA -0.141 4.639 4.640 0.233 0.000 0.214 143 D C -0.083 176.061 176.300 -0.260 0.000 1.145 143 D CA 1.326 55.195 54.000 -0.217 0.000 0.958 143 D CB -1.927 38.898 40.800 0.043 0.000 1.117 143 D HN 0.500 nan 8.370 nan 0.000 0.416 144 F N 1.273 121.029 119.950 -0.325 0.000 2.382 144 F HA 0.409 4.966 4.527 0.050 0.000 0.331 144 F C 1.040 176.734 175.800 -0.175 0.000 1.121 144 F CA -1.360 56.478 58.000 -0.269 0.000 1.183 144 F CB 0.526 39.246 39.000 -0.467 0.000 1.207 144 F HN -0.204 nan 8.300 nan 0.000 0.555 145 D N 0.827 121.268 120.400 0.068 0.000 2.371 145 D HA -0.002 4.777 4.640 0.233 0.000 0.242 145 D C 0.562 176.904 176.300 0.071 0.000 1.218 145 D CA -0.360 53.642 54.000 0.003 0.000 0.945 145 D CB 1.142 41.954 40.800 0.019 0.000 1.137 145 D HN 0.608 nan 8.370 nan 0.000 0.464 146 S N -0.039 115.651 115.700 -0.017 0.000 2.547 146 S HA -0.119 4.490 4.470 0.233 0.000 0.235 146 S C 1.638 176.160 174.600 -0.129 0.000 0.980 146 S CA 0.399 58.562 58.200 -0.062 0.000 0.941 146 S CB -0.067 63.078 63.200 -0.091 0.000 0.763 146 S HN 0.391 nan 8.310 nan 0.000 0.532 147 Q N 1.109 120.881 119.800 -0.045 0.000 2.079 147 Q HA 0.044 4.523 4.340 0.233 0.000 0.200 147 Q C 0.813 176.800 176.000 -0.021 0.000 0.974 147 Q CA 0.807 56.580 55.803 -0.051 0.000 0.840 147 Q CB -1.248 27.483 28.738 -0.011 0.000 0.898 147 Q HN 0.369 nan 8.270 nan 0.000 0.430 148 T N 3.003 117.588 114.554 0.050 0.000 2.888 148 T HA 0.139 4.629 4.350 0.233 0.000 0.301 148 T C 0.232 174.946 174.700 0.023 0.000 1.001 148 T CA -0.115 62.010 62.100 0.041 0.000 1.147 148 T CB 0.233 69.135 68.868 0.057 0.000 0.931 148 T HN 0.076 nan 8.240 nan 0.000 0.541 149 N N 1.717 120.414 118.700 -0.005 0.000 2.314 149 N HA 0.472 5.352 4.740 0.233 0.000 0.304 149 N C -0.987 174.523 175.510 -0.000 0.000 1.073 149 N CA -0.578 52.486 53.050 0.023 0.000 0.822 149 N CB 1.957 40.464 38.487 0.033 0.000 1.280 149 N HN 0.256 nan 8.380 nan 0.000 0.489 150 V N 1.417 121.354 119.914 0.039 0.000 2.370 150 V HA 0.373 4.633 4.120 0.233 0.000 0.283 150 V C 0.165 176.317 176.094 0.097 0.000 1.023 150 V CA -0.500 61.838 62.300 0.062 0.000 0.857 150 V CB 1.092 32.986 31.823 0.119 0.000 0.985 150 V HN 0.596 nan 8.190 nan 0.000 0.443 151 S N 3.795 119.546 115.700 0.086 0.000 2.651 151 S HA 0.469 5.079 4.470 0.233 0.000 0.291 151 S C -0.337 174.307 174.600 0.073 0.000 1.141 151 S CA -0.813 57.428 58.200 0.069 0.000 1.027 151 S CB 1.348 64.572 63.200 0.040 0.000 1.043 151 S HN 0.679 nan 8.310 nan 0.000 0.530 152 Q N 2.009 121.835 119.800 0.044 0.000 2.352 152 Q HA 0.192 4.672 4.340 0.233 0.000 0.260 152 Q C 0.592 176.582 176.000 -0.015 0.000 0.976 152 Q CA -0.091 55.721 55.803 0.015 0.000 0.881 152 Q CB 0.724 29.466 28.738 0.008 0.000 1.235 152 Q HN 0.883 nan 8.270 nan 0.000 0.419 153 S N 1.279 116.945 115.700 -0.058 0.000 2.580 153 S HA -0.007 4.603 4.470 0.233 0.000 0.261 153 S C 0.783 175.343 174.600 -0.066 0.000 1.366 153 S CA -0.062 58.090 58.200 -0.080 0.000 0.996 153 S CB 0.533 63.649 63.200 -0.140 0.000 0.902 153 S HN 0.652 nan 8.310 nan 0.000 0.566 154 K N -0.803 119.560 120.400 -0.062 0.000 2.404 154 K HA 0.213 4.672 4.320 0.233 0.000 0.194 154 K C -0.323 176.237 176.600 -0.067 0.000 1.023 154 K CA -0.100 56.156 56.287 -0.051 0.000 1.094 154 K CB -0.089 32.388 32.500 -0.039 0.000 0.841 154 K HN 0.544 nan 8.250 nan 0.000 0.523 155 D N 0.575 120.916 120.400 -0.098 0.000 2.185 155 D HA 0.186 4.966 4.640 0.233 0.000 0.247 155 D C -0.092 176.105 176.300 -0.172 0.000 1.027 155 D CA -0.636 53.289 54.000 -0.125 0.000 0.861 155 D CB 2.073 42.789 40.800 -0.140 0.000 1.202 155 D HN -0.059 nan 8.370 nan 0.000 0.453 156 S N 1.492 117.100 115.700 -0.153 0.000 2.593 156 S HA -0.006 4.604 4.470 0.233 0.000 0.217 156 S C 0.457 174.882 174.600 -0.292 0.000 0.966 156 S CA 0.003 58.109 58.200 -0.156 0.000 0.914 156 S CB 0.162 63.317 63.200 -0.074 0.000 0.776 156 S HN 0.458 nan 8.310 nan 0.000 0.523 157 D N 0.853 121.040 120.400 -0.355 0.000 2.360 157 D HA 0.145 4.924 4.640 0.233 0.000 0.210 157 D C -0.088 175.734 176.300 -0.797 0.000 1.047 157 D CA 0.308 54.023 54.000 -0.474 0.000 0.854 157 D CB 0.489 41.117 40.800 -0.288 0.000 0.936 157 D HN 0.141 nan 8.370 nan 0.000 0.514 158 V N 1.601 121.055 119.914 -0.766 0.000 2.417 158 V HA 0.296 4.556 4.120 0.233 0.000 0.291 158 V C -0.865 174.711 176.094 -0.864 0.000 1.024 158 V CA -0.900 60.893 62.300 -0.846 0.000 0.861 158 V CB 1.018 32.542 31.823 -0.498 0.000 0.985 158 V HN -0.067 nan 8.190 nan 0.000 0.436 159 Y N 4.617 124.469 120.300 -0.746 0.000 2.360 159 Y HA 0.739 5.427 4.550 0.231 0.000 0.337 159 Y C 0.132 175.592 175.900 -0.734 0.000 1.039 159 Y CA -1.344 56.268 58.100 -0.815 0.000 1.109 159 Y CB 1.483 39.166 38.460 -1.295 0.000 1.201 159 Y HN 0.417 nan 8.280 nan 0.000 0.458 160 I N 2.591 123.010 120.570 -0.253 0.000 2.569 160 I HA 0.320 4.629 4.170 0.233 0.000 0.290 160 I C -0.051 176.084 176.117 0.030 0.000 1.088 160 I CA -0.938 60.305 61.300 -0.094 0.000 1.047 160 I CB 2.438 40.418 38.000 -0.032 0.000 1.237 160 I HN 0.675 nan 8.210 nan 0.000 0.421 161 T N 0.356 115.002 114.554 0.154 0.000 2.788 161 T HA 0.304 4.793 4.350 0.233 0.000 0.280 161 T C -0.115 174.700 174.700 0.192 0.000 0.984 161 T CA -0.727 61.486 62.100 0.189 0.000 0.972 161 T CB 1.087 70.113 68.868 0.263 0.000 1.039 161 T HN 0.349 nan 8.240 nan 0.000 0.530 162 D N 0.659 121.159 120.400 0.167 0.000 2.348 162 D HA 0.247 5.027 4.640 0.233 0.000 0.249 162 D C 0.228 176.646 176.300 0.197 0.000 1.110 162 D CA -0.489 53.608 54.000 0.162 0.000 0.967 162 D CB 0.937 41.812 40.800 0.125 0.000 1.139 162 D HN 0.721 nan 8.370 nan 0.000 0.466 163 K N -0.877 119.654 120.400 0.218 0.000 2.350 163 K HA 0.354 4.814 4.320 0.233 0.000 0.279 163 K C -0.264 176.440 176.600 0.174 0.000 1.027 163 K CA -0.398 56.047 56.287 0.263 0.000 0.969 163 K CB 0.276 33.000 32.500 0.374 0.000 0.954 163 K HN 0.370 nan 8.250 nan 0.000 0.474 164 T N -1.246 113.387 114.554 0.130 0.000 2.900 164 T HA 0.368 4.858 4.350 0.233 0.000 0.295 164 T C -0.315 174.390 174.700 0.008 0.000 1.044 164 T CA -1.064 61.078 62.100 0.069 0.000 0.995 164 T CB 1.470 70.382 68.868 0.072 0.000 1.072 164 T HN 0.322 nan 8.240 nan 0.000 0.473 165 V N 3.758 123.663 119.914 -0.015 0.000 2.498 165 V HA 0.461 4.720 4.120 0.233 0.000 0.279 165 V C 0.017 176.075 176.094 -0.059 0.000 1.048 165 V CA -0.909 61.352 62.300 -0.066 0.000 0.967 165 V CB 1.166 32.951 31.823 -0.064 0.000 0.988 165 V HN 0.833 nan 8.190 nan 0.000 0.473 166 L N 4.555 125.723 121.223 -0.093 0.000 2.346 166 L HA 0.689 5.169 4.340 0.233 0.000 0.276 166 L C -1.200 175.617 176.870 -0.089 0.000 1.006 166 L CA -0.186 54.617 54.840 -0.062 0.000 0.817 166 L CB 1.742 43.777 42.059 -0.040 0.000 1.272 166 L HN 0.855 nan 8.230 nan 0.000 0.421 167 D N 4.804 125.178 120.400 -0.044 0.000 2.469 167 D HA 0.274 5.053 4.640 0.233 0.000 0.251 167 D C 0.039 176.350 176.300 0.018 0.000 1.173 167 D CA -0.244 53.734 54.000 -0.038 0.000 0.882 167 D CB 0.943 41.721 40.800 -0.037 0.000 1.129 167 D HN 0.550 nan 8.370 nan 0.000 0.549 168 M N 3.844 123.488 119.600 0.072 0.000 3.722 168 M HA 0.056 4.676 4.480 0.233 0.000 0.183 168 M C 1.711 178.053 176.300 0.071 0.000 1.485 168 M CA 0.004 55.364 55.300 0.100 0.000 1.685 168 M CB -0.217 32.493 32.600 0.183 0.000 1.198 168 M HN 0.530 nan 8.290 nan 0.000 0.494 169 R N 0.587 121.111 120.500 0.041 0.000 2.459 169 R HA -0.370 4.110 4.340 0.233 0.000 0.216 169 R C 2.046 178.365 176.300 0.031 0.000 0.939 169 R CA 2.958 59.076 56.100 0.029 0.000 0.742 169 R CB -0.892 29.419 30.300 0.019 0.000 0.901 169 R HN 0.647 nan 8.270 nan 0.000 0.382 170 S N -1.117 114.601 115.700 0.030 0.000 2.371 170 S HA -0.101 4.509 4.470 0.233 0.000 0.224 170 S C 1.709 176.328 174.600 0.032 0.000 1.029 170 S CA 1.406 59.620 58.200 0.025 0.000 0.978 170 S CB -0.061 63.149 63.200 0.016 0.000 0.833 170 S HN 0.322 nan 8.310 nan 0.000 0.466 171 M N 1.677 121.304 119.600 0.045 0.000 2.618 171 M HA 0.280 4.899 4.480 0.233 0.000 0.240 171 M C 0.439 176.796 176.300 0.095 0.000 1.123 171 M CA 0.262 55.596 55.300 0.056 0.000 1.060 171 M CB -1.057 31.569 32.600 0.044 0.000 1.535 171 M HN 0.279 nan 8.290 nan 0.000 0.507 172 D N 0.191 120.639 120.400 0.080 0.000 2.702 172 D HA -0.276 4.504 4.640 0.233 0.000 0.233 172 D C -0.734 175.626 176.300 0.101 0.000 1.164 172 D CA 0.459 54.498 54.000 0.066 0.000 0.638 172 D CB -0.857 39.967 40.800 0.040 0.000 1.041 172 D HN 0.387 nan 8.370 nan 0.000 0.422 173 F N 1.171 121.108 119.950 -0.022 0.000 2.334 173 F HA 0.362 5.022 4.527 0.221 0.000 0.365 173 F C 0.256 176.034 175.800 -0.037 0.000 1.124 173 F CA -0.723 57.259 58.000 -0.029 0.000 1.166 173 F CB 0.310 39.292 39.000 -0.029 0.000 1.355 173 F HN -0.199 nan 8.300 nan 0.000 0.532 174 K N 3.904 124.003 120.400 -0.501 0.000 2.174 174 K HA 0.583 5.043 4.320 0.233 0.000 0.275 174 K C -0.426 175.698 176.600 -0.793 0.000 1.015 174 K CA -0.582 55.421 56.287 -0.473 0.000 0.933 174 K CB 1.397 33.738 32.500 -0.266 0.000 1.025 174 K HN 0.655 nan 8.250 nan 0.000 0.463 175 S N 1.563 116.911 115.700 -0.586 0.000 2.537 175 S HA 0.394 5.004 4.470 0.233 0.000 0.270 175 S C -1.046 173.304 174.600 -0.417 0.000 1.142 175 S CA -1.193 56.666 58.200 -0.569 0.000 0.870 175 S CB 1.212 64.083 63.200 -0.547 0.000 1.112 175 S HN 0.470 nan 8.310 nan 0.000 0.466 176 N N 1.366 119.714 118.700 -0.588 0.000 2.495 176 N HA 0.772 5.652 4.740 0.233 0.000 0.280 176 N C -0.646 174.446 175.510 -0.697 0.000 1.168 176 N CA -0.254 52.382 53.050 -0.690 0.000 0.978 176 N CB 1.636 39.430 38.487 -1.155 0.000 1.191 176 N HN 1.004 nan 8.380 nan 0.000 0.497 177 S N -1.504 114.030 115.700 -0.276 0.000 2.558 177 S HA 0.787 5.397 4.470 0.233 0.000 0.277 177 S C -1.518 173.240 174.600 0.263 0.000 1.143 177 S CA -1.028 57.193 58.200 0.035 0.000 0.865 177 S CB 1.201 64.420 63.200 0.032 0.000 1.102 177 S HN 0.720 nan 8.310 nan 0.000 0.454 178 A N 1.297 124.333 122.820 0.360 0.000 2.469 178 A HA 0.939 5.399 4.320 0.233 0.000 0.299 178 A C -1.160 176.726 177.584 0.502 0.000 1.098 178 A CA -0.919 51.366 52.037 0.413 0.000 0.737 178 A CB 1.807 21.079 19.000 0.453 0.000 1.312 178 A HN 1.412 nan 8.150 nan 0.000 0.414 179 V N 0.086 120.305 119.914 0.509 0.000 2.735 179 V HA 0.837 5.097 4.120 0.233 0.000 0.310 179 V C 0.137 176.517 176.094 0.477 0.000 1.061 179 V CA -0.073 62.547 62.300 0.533 0.000 0.913 179 V CB 1.639 33.748 31.823 0.476 0.000 1.005 179 V HN 1.578 nan 8.190 nan 0.000 0.428 180 A N 3.593 126.660 122.820 0.413 0.000 2.498 180 A HA 1.060 5.520 4.320 0.233 0.000 0.298 180 A C -1.558 176.256 177.584 0.382 0.000 1.075 180 A CA -0.578 51.542 52.037 0.139 0.000 0.714 180 A CB 1.857 20.711 19.000 -0.244 0.000 1.299 180 A HN 1.627 nan 8.150 nan 0.000 0.407 181 W N 0.107 121.404 121.300 -0.005 0.000 2.982 181 W HA 0.764 5.562 4.660 0.229 0.000 0.344 181 W C -0.670 175.554 176.519 -0.492 0.000 1.215 181 W CA -0.032 57.250 57.345 -0.106 0.000 1.182 181 W CB 0.470 29.961 29.460 0.051 0.000 1.437 181 W HN 1.096 nan 8.180 nan 0.000 0.570 182 S N -0.490 115.045 115.700 -0.275 0.000 2.973 182 S HA 0.482 5.092 4.470 0.233 0.000 0.317 182 S C -0.571 174.010 174.600 -0.032 0.000 1.196 182 S CA -0.459 57.483 58.200 -0.430 0.000 0.894 182 S CB 1.030 63.663 63.200 -0.944 0.000 1.292 182 S HN 0.602 nan 8.310 nan 0.000 0.614 183 N N -0.107 118.538 118.700 -0.091 0.000 2.168 183 N HA 0.234 5.114 4.740 0.233 0.000 0.216 183 N C -0.514 174.991 175.510 -0.008 0.000 1.259 183 N CA -0.065 52.991 53.050 0.010 0.000 0.902 183 N CB 0.451 38.954 38.487 0.026 0.000 1.079 183 N HN 0.296 nan 8.380 nan 0.000 0.507 184 K N 0.814 121.180 120.400 -0.056 0.000 2.362 184 K HA 0.350 4.810 4.320 0.233 0.000 0.245 184 K C 0.013 176.654 176.600 0.069 0.000 1.040 184 K CA -0.237 56.047 56.287 -0.006 0.000 0.961 184 K CB 0.837 33.320 32.500 -0.029 0.000 1.252 184 K HN -0.213 nan 8.250 nan 0.000 0.503 185 S N 0.996 116.747 115.700 0.086 0.000 2.592 185 S HA 0.156 4.766 4.470 0.233 0.000 0.151 185 S C -1.419 173.232 174.600 0.084 0.000 1.280 185 S CA -0.395 57.873 58.200 0.113 0.000 1.187 185 S CB -0.194 63.055 63.200 0.082 0.000 1.471 185 S HN 0.555 nan 8.310 nan 0.000 0.409 186 D N 2.176 122.643 120.400 0.112 0.000 3.710 186 D HA 0.140 4.919 4.640 0.233 0.000 0.274 186 D C -1.383 174.998 176.300 0.136 0.000 1.572 186 D CA -0.037 54.005 54.000 0.070 0.000 0.782 186 D CB 0.054 40.880 40.800 0.043 0.000 1.393 186 D HN 0.421 nan 8.370 nan 0.000 0.671 187 F N 1.443 121.377 119.950 -0.027 0.000 2.828 187 F HA 0.669 5.336 4.527 0.233 0.000 0.355 187 F C -1.095 174.699 175.800 -0.009 0.000 1.200 187 F CA -0.407 57.573 58.000 -0.033 0.000 1.062 187 F CB 0.922 39.898 39.000 -0.040 0.000 1.351 187 F HN -0.003 nan 8.300 nan 0.000 0.504 188 A N 3.090 125.593 122.820 -0.530 0.000 2.347 188 A HA 0.563 5.023 4.320 0.233 0.000 0.301 188 A C 0.352 177.563 177.584 -0.621 0.000 1.163 188 A CA -0.426 51.370 52.037 -0.403 0.000 0.860 188 A CB 0.658 19.540 19.000 -0.196 0.000 1.367 188 A HN 0.865 nan 8.150 nan 0.000 0.461 189 c N -0.586 117.841 118.600 -0.287 0.000 2.563 189 c HA 0.283 4.993 4.570 0.233 0.000 0.268 189 c C 2.850 176.971 174.090 0.053 0.000 1.365 189 c CA 0.637 56.873 56.329 -0.155 0.000 1.754 189 c CB -1.335 41.186 42.510 0.019 0.000 1.932 189 c HN 0.860 nan 8.230 nan 0.000 0.536 190 A N 2.720 125.548 122.820 0.014 0.000 2.019 190 A HA -0.169 4.290 4.320 0.233 0.000 0.219 190 A C 1.983 179.507 177.584 -0.100 0.000 1.164 190 A CA 1.996 54.005 52.037 -0.048 0.000 0.644 190 A CB -0.441 18.408 19.000 -0.252 0.000 0.805 190 A HN 0.790 nan 8.150 nan 0.000 0.449 191 N N -0.684 117.926 118.700 -0.150 0.000 2.282 191 N HA 0.187 5.066 4.740 0.233 0.000 0.185 191 N C 1.587 177.011 175.510 -0.143 0.000 1.099 191 N CA 0.942 53.907 53.050 -0.141 0.000 0.878 191 N CB -0.300 38.097 38.487 -0.150 0.000 0.993 191 N HN 0.251 nan 8.380 nan 0.000 0.481 192 A N 1.591 124.264 122.820 -0.245 0.000 1.881 192 A HA -0.164 4.296 4.320 0.233 0.000 0.219 192 A C 0.947 178.291 177.584 -0.399 0.000 1.215 192 A CA 1.404 53.234 52.037 -0.346 0.000 0.648 192 A CB -1.111 17.594 19.000 -0.491 0.000 0.832 192 A HN 0.295 nan 8.150 nan 0.000 0.455 193 F N -0.093 119.812 119.950 -0.075 0.000 2.916 193 F HA 0.231 4.931 4.527 0.288 0.000 0.294 193 F C 1.299 177.024 175.800 -0.126 0.000 1.189 193 F CA -0.493 57.429 58.000 -0.130 0.000 1.369 193 F CB -0.273 38.544 39.000 -0.305 0.000 0.961 193 F HN 0.105 nan 8.300 nan 0.000 0.508 194 N N 0.643 119.355 118.700 0.020 0.000 2.289 194 N HA -0.206 4.674 4.740 0.233 0.000 0.184 194 N C 1.431 176.935 175.510 -0.010 0.000 1.016 194 N CA 0.933 53.978 53.050 -0.009 0.000 0.872 194 N CB -0.275 38.190 38.487 -0.037 0.000 0.973 194 N HN 0.279 nan 8.380 nan 0.000 0.433 195 N N -0.038 118.660 118.700 -0.003 0.000 2.362 195 N HA 0.063 4.942 4.740 0.233 0.000 0.204 195 N C -1.081 174.434 175.510 0.008 0.000 1.166 195 N CA -0.056 52.991 53.050 -0.004 0.000 0.831 195 N CB 0.234 38.715 38.487 -0.011 0.000 1.008 195 N HN -0.118 nan 8.380 nan 0.000 0.472 196 S N -0.482 115.223 115.700 0.007 0.000 2.568 196 S HA 0.475 5.085 4.470 0.233 0.000 0.293 196 S C -0.445 174.129 174.600 -0.043 0.000 1.089 196 S CA -0.709 57.484 58.200 -0.011 0.000 0.945 196 S CB 1.502 64.697 63.200 -0.009 0.000 1.077 196 S HN 0.088 nan 8.310 nan 0.000 0.485 197 I N 3.849 124.394 120.570 -0.040 0.000 2.281 197 I HA 0.338 4.648 4.170 0.233 0.000 0.293 197 I C -0.132 175.953 176.117 -0.054 0.000 1.085 197 I CA -0.171 61.108 61.300 -0.036 0.000 1.257 197 I CB -0.106 37.884 38.000 -0.017 0.000 1.430 197 I HN 0.513 nan 8.210 nan 0.000 0.489 198 I N 4.849 125.375 120.570 -0.073 0.000 2.910 198 I HA 0.667 4.977 4.170 0.233 0.000 0.310 198 I C -2.513 173.613 176.117 0.015 0.000 1.043 198 I CA -2.769 58.491 61.300 -0.067 0.000 1.053 198 I CB 1.161 38.999 38.000 -0.271 0.000 1.242 198 I HN 0.185 nan 8.210 nan 0.000 0.452 199 P HA 0.034 nan 4.420 nan 0.000 0.261 199 P C 0.245 177.598 177.300 0.088 0.000 1.183 199 P CA 0.080 63.233 63.100 0.089 0.000 0.761 199 P CB 0.423 32.199 31.700 0.127 0.000 0.785 200 E N 2.244 122.486 120.200 0.070 0.000 2.267 200 E HA -0.188 4.301 4.350 0.233 0.000 0.197 200 E C 0.890 177.551 176.600 0.102 0.000 0.998 200 E CA 1.242 57.685 56.400 0.072 0.000 0.830 200 E CB -0.138 29.591 29.700 0.048 0.000 0.751 200 E HN 0.657 nan 8.360 nan 0.000 0.491 201 D N 0.227 120.691 120.400 0.107 0.000 2.336 201 D HA -0.029 4.751 4.640 0.233 0.000 0.228 201 D C -0.103 176.296 176.300 0.164 0.000 1.120 201 D CA -0.046 54.029 54.000 0.124 0.000 0.839 201 D CB -0.265 40.592 40.800 0.095 0.000 0.932 201 D HN -0.261 nan 8.370 nan 0.000 0.509 202 T N 1.766 116.425 114.554 0.175 0.000 2.871 202 T HA -0.009 4.481 4.350 0.233 0.000 0.296 202 T C -0.280 174.521 174.700 0.167 0.000 0.998 202 T CA -0.158 62.023 62.100 0.136 0.000 1.162 202 T CB 0.040 68.942 68.868 0.057 0.000 0.947 202 T HN 0.122 nan 8.240 nan 0.000 0.536 203 F N 5.034 124.934 119.950 -0.083 0.000 2.445 203 F HA 0.481 5.130 4.527 0.204 0.000 0.359 203 F C -1.019 174.649 175.800 -0.220 0.000 1.101 203 F CA -1.785 56.181 58.000 -0.056 0.000 1.177 203 F CB -0.060 38.910 39.000 -0.050 0.000 1.110 203 F HN 0.404 nan 8.300 nan 0.000 0.522 204 F N 7.415 127.005 119.950 -0.601 0.000 2.366 204 F HA 0.436 5.117 4.527 0.256 0.000 0.366 204 F C -1.890 173.441 175.800 -0.781 0.000 1.096 204 F CA -2.120 55.509 58.000 -0.619 0.000 1.060 204 F CB 0.390 39.226 39.000 -0.274 0.000 1.282 204 F HN 0.433 nan 8.300 nan 0.000 0.450 205 P HA 0.026 nan 4.420 nan 0.000 0.270 205 P C -0.096 177.151 177.300 -0.089 0.000 1.216 205 P CA -0.063 62.789 63.100 -0.414 0.000 0.788 205 P CB 0.492 32.101 31.700 -0.153 0.000 0.883 206 S N 0.000 115.717 115.700 0.028 0.000 2.498 206 S HA 0.000 4.610 4.470 0.233 0.000 0.327 206 S CA 0.000 58.224 58.200 0.040 0.000 1.107 206 S CB 0.000 63.240 63.200 0.068 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517