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 1sfr_1_C DATA FIRST_RESID 8 DATA SEQUENCE VEYLQVPSPS MGRDIKVQFQ SGGANSPALY LLDGLRAQDD FSGWDINTPA DATA SEQUENCE FEWYDQSGLS VVMPVGGQSS FYSDWYQPAc GKAGcQTYKW ETFLTSELPG DATA SEQUENCE WLQANRHVKP TGSAVVGLSM AASSALTLAI YHPQQFVYAG AMSGLLDPSQ DATA SEQUENCE AMGPTLIGLA MGDAGGYKAS DMWGPKEDPA WQRNDPLLNV GKLIANNTRV DATA SEQUENCE WVYCGNGKPS DLGGNNLPAK FLEGFVRTSN IKFQDAYNAG GGHNGVFDFP DATA SEQUENCE DSGTHSWEYW GAQLNAMKPD LQRALGAT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.986 176.094 -0.180 0.000 1.182 8 V CA 0.000 62.068 62.300 -0.387 0.000 1.235 8 V CB 0.000 31.421 31.823 -0.670 0.000 1.184 9 E N 2.750 122.921 120.200 -0.049 0.000 2.267 9 E HA 0.532 4.882 4.350 -0.001 0.000 0.258 9 E C -1.188 175.536 176.600 0.206 0.000 1.074 9 E CA -0.800 55.670 56.400 0.116 0.000 0.915 9 E CB 1.944 31.777 29.700 0.221 0.000 1.186 9 E HN 0.651 nan 8.360 nan 0.000 0.439 10 Y N 1.087 121.440 120.300 0.089 0.000 2.577 10 Y HA 0.192 4.742 4.550 -0.001 0.000 0.307 10 Y C -1.044 174.896 175.900 0.067 0.000 0.940 10 Y CA -0.757 57.402 58.100 0.098 0.000 1.132 10 Y CB -0.040 38.483 38.460 0.105 0.000 1.184 10 Y HN 0.382 nan 8.280 nan 0.000 0.611 11 L N -0.151 121.096 121.223 0.039 0.000 2.483 11 L HA 0.300 4.639 4.340 -0.001 0.000 0.275 11 L C -0.338 176.388 176.870 -0.241 0.000 1.220 11 L CA -0.060 54.759 54.840 -0.035 0.000 0.833 11 L CB 0.276 42.366 42.059 0.050 0.000 1.102 11 L HN 0.293 nan 8.230 nan 0.000 0.490 12 Q N 1.453 121.099 119.800 -0.257 0.000 2.325 12 Q HA 0.637 4.976 4.340 -0.001 0.000 0.262 12 Q C -1.191 174.486 176.000 -0.538 0.000 0.968 12 Q CA -0.782 54.828 55.803 -0.322 0.000 0.877 12 Q CB 2.305 30.931 28.738 -0.187 0.000 1.253 12 Q HN 0.567 nan 8.270 nan 0.000 0.448 13 V N 4.811 124.381 119.914 -0.573 0.000 2.370 13 V HA 0.345 4.464 4.120 -0.001 0.000 0.283 13 V C -2.020 173.827 176.094 -0.412 0.000 1.023 13 V CA -2.043 59.808 62.300 -0.748 0.000 0.857 13 V CB 1.285 32.783 31.823 -0.542 0.000 0.985 13 V HN 0.679 nan 8.190 nan 0.000 0.443 14 P HA 0.102 nan 4.420 nan 0.000 0.271 14 P C -0.414 176.831 177.300 -0.092 0.000 1.226 14 P CA 0.052 63.046 63.100 -0.176 0.000 0.765 14 P CB 1.222 32.870 31.700 -0.087 0.000 0.835 15 S N 4.254 119.866 115.700 -0.147 0.000 2.426 15 S HA 0.399 4.868 4.470 -0.001 0.000 0.236 15 S C -1.700 172.846 174.600 -0.089 0.000 1.368 15 S CA -1.896 56.239 58.200 -0.108 0.000 1.154 15 S CB 0.401 63.383 63.200 -0.362 0.000 1.037 15 S HN 0.115 nan 8.310 nan 0.000 0.481 16 P HA -0.163 nan 4.420 nan 0.000 0.216 16 P C 1.750 179.032 177.300 -0.030 0.000 1.150 16 P CA 1.465 64.552 63.100 -0.023 0.000 0.843 16 P CB 0.021 31.724 31.700 0.006 0.000 0.787 17 S N -1.312 114.376 115.700 -0.020 0.000 2.368 17 S HA -0.135 4.334 4.470 -0.001 0.000 0.225 17 S C 1.792 176.354 174.600 -0.064 0.000 1.030 17 S CA 1.324 59.512 58.200 -0.020 0.000 0.999 17 S CB -1.262 61.943 63.200 0.009 0.000 0.844 17 S HN 0.097 nan 8.310 nan 0.000 0.459 18 M N 0.979 120.498 119.600 -0.135 0.000 2.495 18 M HA 0.263 4.742 4.480 -0.001 0.000 0.237 18 M C 1.287 177.492 176.300 -0.157 0.000 1.131 18 M CA 0.377 55.565 55.300 -0.187 0.000 1.032 18 M CB -0.013 32.375 32.600 -0.353 0.000 1.513 18 M HN 0.576 nan 8.290 nan 0.000 0.488 19 G N 3.543 112.271 108.800 -0.120 0.000 2.341 19 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.292 19 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.292 19 G C -0.032 174.798 174.900 -0.116 0.000 1.021 19 G CA 0.967 46.009 45.100 -0.097 0.000 0.905 19 G HN 0.653 nan 8.290 nan 0.000 0.508 20 R N -2.146 118.259 120.500 -0.157 0.000 2.765 20 R HA 0.501 4.841 4.340 -0.001 0.000 0.277 20 R C -1.864 174.303 176.300 -0.223 0.000 1.028 20 R CA -1.027 54.974 56.100 -0.165 0.000 0.860 20 R CB 0.305 30.508 30.300 -0.162 0.000 1.270 20 R HN -0.024 nan 8.270 nan 0.000 0.484 21 D N 0.904 121.182 120.400 -0.203 0.000 2.304 21 D HA 0.369 5.008 4.640 -0.001 0.000 0.247 21 D C -0.174 175.940 176.300 -0.311 0.000 1.089 21 D CA -0.032 53.819 54.000 -0.249 0.000 0.910 21 D CB 0.870 41.555 40.800 -0.192 0.000 1.199 21 D HN 0.304 nan 8.370 nan 0.000 0.426 22 I N 1.987 122.313 120.570 -0.407 0.000 2.404 22 I HA 0.180 4.349 4.170 -0.001 0.000 0.293 22 I C 0.329 176.268 176.117 -0.297 0.000 0.992 22 I CA -0.934 60.108 61.300 -0.431 0.000 1.149 22 I CB 1.174 38.656 38.000 -0.864 0.000 1.315 22 I HN 0.054 nan 8.210 nan 0.000 0.446 23 K N 5.007 125.270 120.400 -0.229 0.000 2.350 23 K HA 0.428 4.747 4.320 -0.001 0.000 0.279 23 K C -0.620 175.828 176.600 -0.253 0.000 1.027 23 K CA -0.292 55.794 56.287 -0.335 0.000 0.969 23 K CB 1.338 33.645 32.500 -0.321 0.000 0.954 23 K HN 0.339 nan 8.250 nan 0.000 0.474 24 V N 3.682 123.395 119.914 -0.336 0.000 2.577 24 V HA 0.103 4.222 4.120 -0.001 0.000 0.294 24 V C -0.437 175.622 176.094 -0.058 0.000 1.052 24 V CA -0.875 61.354 62.300 -0.119 0.000 0.891 24 V CB 1.633 33.423 31.823 -0.055 0.000 1.017 24 V HN 0.639 nan 8.190 nan 0.000 0.436 25 Q N 3.845 123.712 119.800 0.112 0.000 2.293 25 Q HA 0.463 4.802 4.340 -0.001 0.000 0.263 25 Q C -0.994 175.264 176.000 0.430 0.000 1.002 25 Q CA 0.070 56.056 55.803 0.305 0.000 0.910 25 Q CB 1.335 30.396 28.738 0.537 0.000 1.185 25 Q HN 0.613 nan 8.270 nan 0.000 0.401 26 F N 1.873 121.909 119.950 0.142 0.000 2.556 26 F HA 0.363 4.889 4.527 -0.001 0.000 0.327 26 F C -0.732 175.139 175.800 0.119 0.000 1.059 26 F CA -0.818 57.279 58.000 0.161 0.000 0.953 26 F CB 1.810 40.883 39.000 0.122 0.000 1.227 26 F HN 0.404 nan 8.300 nan 0.000 0.478 27 Q N 3.927 123.203 119.800 -0.873 0.000 3.660 27 Q HA 0.191 4.531 4.340 -0.001 0.000 0.194 27 Q C -1.077 174.401 176.000 -0.870 0.000 0.872 27 Q CA -0.231 55.187 55.803 -0.642 0.000 0.756 27 Q CB 1.185 29.899 28.738 -0.040 0.000 1.443 27 Q HN 0.830 nan 8.270 nan 0.000 0.460 28 S N 0.378 115.392 115.700 -1.144 0.000 2.542 28 S HA 0.082 4.551 4.470 -0.001 0.000 0.287 28 S C 0.988 175.487 174.600 -0.169 0.000 1.315 28 S CA 1.446 59.367 58.200 -0.465 0.000 1.037 28 S CB 0.438 63.623 63.200 -0.025 0.000 0.822 28 S HN 0.753 nan 8.310 nan 0.000 0.513 29 G N 1.440 110.224 108.800 -0.026 0.000 3.441 29 G HA2 0.577 4.537 3.960 -0.001 0.000 0.263 29 G HA3 0.577 4.537 3.960 -0.001 0.000 0.263 29 G C 0.475 175.397 174.900 0.036 0.000 1.014 29 G CA 0.386 45.492 45.100 0.010 0.000 0.833 29 G HN 1.400 nan 8.290 nan 0.000 0.514 30 G N -0.925 107.908 108.800 0.055 0.000 2.334 30 G HA2 0.504 4.464 3.960 -0.001 0.000 0.315 30 G HA3 0.504 4.464 3.960 -0.001 0.000 0.315 30 G C -0.682 174.269 174.900 0.084 0.000 1.284 30 G CA -0.185 44.949 45.100 0.056 0.000 0.985 30 G HN 1.145 nan 8.290 nan 0.000 0.504 31 A N -0.129 122.723 122.820 0.053 0.000 2.328 31 A HA 0.659 4.979 4.320 -0.001 0.000 0.284 31 A C 1.006 178.620 177.584 0.049 0.000 1.160 31 A CA 0.555 52.621 52.037 0.047 0.000 0.818 31 A CB -0.004 18.974 19.000 -0.037 0.000 1.087 31 A HN 1.714 nan 8.150 nan 0.000 0.504 32 N N 0.459 119.207 118.700 0.081 0.000 2.714 32 N HA -0.157 4.582 4.740 -0.001 0.000 0.252 32 N C -0.005 175.542 175.510 0.062 0.000 1.014 32 N CA 1.311 54.402 53.050 0.068 0.000 0.735 32 N CB -0.943 37.565 38.487 0.036 0.000 0.924 32 N HN 0.985 nan 8.380 nan 0.000 0.540 33 S N -0.373 115.377 115.700 0.083 0.000 2.565 33 S HA 0.647 5.117 4.470 -0.001 0.000 0.290 33 S C -2.352 172.300 174.600 0.088 0.000 1.150 33 S CA -1.332 56.913 58.200 0.075 0.000 1.058 33 S CB 2.748 65.993 63.200 0.075 0.000 1.032 33 S HN 0.033 nan 8.310 nan 0.000 0.510 34 P HA 0.174 nan 4.420 nan 0.000 0.266 34 P C -0.606 176.756 177.300 0.103 0.000 1.195 34 P CA 0.017 63.160 63.100 0.072 0.000 0.768 34 P CB 0.317 32.046 31.700 0.049 0.000 0.838 35 A N 3.457 126.361 122.820 0.139 0.000 2.310 35 A HA 0.512 4.832 4.320 -0.001 0.000 0.299 35 A C -0.591 177.112 177.584 0.198 0.000 1.147 35 A CA -0.542 51.635 52.037 0.234 0.000 0.818 35 A CB 0.290 19.533 19.000 0.406 0.000 1.096 35 A HN 0.553 nan 8.150 nan 0.000 0.495 36 L N 2.903 124.223 121.223 0.162 0.000 2.353 36 L HA 0.528 4.868 4.340 -0.001 0.000 0.270 36 L C -1.787 175.114 176.870 0.053 0.000 1.003 36 L CA -0.461 54.379 54.840 0.000 0.000 0.862 36 L CB 0.356 42.273 42.059 -0.236 0.000 1.221 36 L HN 0.550 nan 8.230 nan 0.000 0.430 37 Y N 5.388 125.569 120.300 -0.198 0.000 2.336 37 Y HA 0.471 5.020 4.550 -0.001 0.000 0.335 37 Y C -0.078 175.595 175.900 -0.380 0.000 1.046 37 Y CA -0.698 57.264 58.100 -0.230 0.000 1.198 37 Y CB 0.929 39.264 38.460 -0.209 0.000 1.182 37 Y HN 0.428 nan 8.280 nan 0.000 0.502 38 L N 5.788 126.830 121.223 -0.301 0.000 2.298 38 L HA 0.475 4.814 4.340 -0.001 0.000 0.284 38 L C -0.686 176.062 176.870 -0.203 0.000 1.013 38 L CA -0.525 54.017 54.840 -0.497 0.000 0.824 38 L CB 1.072 42.571 42.059 -0.934 0.000 1.221 38 L HN 0.420 nan 8.230 nan 0.000 0.418 39 L N 2.371 123.527 121.223 -0.111 0.000 2.325 39 L HA 0.420 4.760 4.340 -0.001 0.000 0.279 39 L C 0.174 177.237 176.870 0.322 0.000 1.054 39 L CA -0.594 54.176 54.840 -0.115 0.000 0.804 39 L CB 1.437 43.207 42.059 -0.481 0.000 1.200 39 L HN 0.519 nan 8.230 nan 0.000 0.436 40 D N 0.932 121.552 120.400 0.365 0.000 2.377 40 D HA 0.268 4.908 4.640 -0.001 0.000 0.245 40 D C 0.191 176.530 176.300 0.065 0.000 1.196 40 D CA 0.071 54.228 54.000 0.261 0.000 0.962 40 D CB 1.761 42.680 40.800 0.198 0.000 1.127 40 D HN 0.611 nan 8.370 nan 0.000 0.471 41 G N 0.218 108.969 108.800 -0.082 0.000 2.535 41 G HA2 0.168 4.127 3.960 -0.001 0.000 0.282 41 G HA3 0.168 4.127 3.960 -0.001 0.000 0.282 41 G C 1.022 175.793 174.900 -0.215 0.000 1.350 41 G CA -0.419 44.528 45.100 -0.255 0.000 1.039 41 G HN 0.466 nan 8.290 nan 0.000 0.509 42 L N -0.589 120.497 121.223 -0.227 0.000 2.034 42 L HA -0.116 4.223 4.340 -0.001 0.000 0.217 42 L C 1.753 178.533 176.870 -0.149 0.000 1.077 42 L CA 1.726 56.430 54.840 -0.227 0.000 0.769 42 L CB -0.440 41.556 42.059 -0.105 0.000 0.890 42 L HN 0.467 nan 8.230 nan 0.000 0.435 43 R N 0.295 120.770 120.500 -0.042 0.000 2.522 43 R HA 0.544 4.883 4.340 -0.001 0.000 0.290 43 R C -0.412 175.896 176.300 0.013 0.000 1.216 43 R CA 0.247 56.351 56.100 0.007 0.000 1.250 43 R CB 0.500 30.842 30.300 0.070 0.000 1.143 43 R HN 0.335 nan 8.270 nan 0.000 0.553 44 A N 3.019 125.807 122.820 -0.054 0.000 2.260 44 A HA 0.252 4.571 4.320 -0.001 0.000 0.308 44 A C -0.138 177.443 177.584 -0.006 0.000 1.254 44 A CA -0.644 51.370 52.037 -0.037 0.000 0.874 44 A CB 0.591 19.503 19.000 -0.146 0.000 1.153 44 A HN 0.600 nan 8.150 nan 0.000 0.527 45 Q N 1.068 120.889 119.800 0.036 0.000 2.299 45 Q HA 0.165 4.504 4.340 -0.001 0.000 0.246 45 Q C -0.374 175.646 176.000 0.034 0.000 0.935 45 Q CA -0.505 55.322 55.803 0.040 0.000 0.887 45 Q CB 1.116 29.887 28.738 0.055 0.000 1.223 45 Q HN 0.689 nan 8.270 nan 0.000 0.439 46 D N 1.159 121.573 120.400 0.023 0.000 2.349 46 D HA -0.084 4.555 4.640 -0.001 0.000 0.224 46 D C 0.462 176.745 176.300 -0.030 0.000 1.029 46 D CA 0.598 54.609 54.000 0.017 0.000 0.879 46 D CB 0.262 41.074 40.800 0.020 0.000 0.906 46 D HN 0.566 nan 8.370 nan 0.000 0.528 47 D N -0.504 119.862 120.400 -0.057 0.000 2.129 47 D HA -0.039 4.600 4.640 -0.001 0.000 0.220 47 D C -0.175 175.895 176.300 -0.383 0.000 0.988 47 D CA 0.839 54.707 54.000 -0.220 0.000 0.904 47 D CB 0.359 41.108 40.800 -0.085 0.000 1.018 47 D HN -0.115 nan 8.370 nan 0.000 0.444 48 F N -0.611 119.412 119.950 0.122 0.000 2.629 48 F HA 0.377 4.903 4.527 -0.001 0.000 0.316 48 F C 0.098 175.962 175.800 0.108 0.000 1.081 48 F CA -1.177 56.917 58.000 0.157 0.000 0.954 48 F CB 1.713 40.774 39.000 0.102 0.000 1.337 48 F HN -0.184 nan 8.300 nan 0.000 0.474 49 S N 0.255 116.174 115.700 0.366 0.000 2.549 49 S HA 0.331 4.801 4.470 -0.001 0.000 0.279 49 S C 1.265 175.924 174.600 0.099 0.000 1.321 49 S CA 0.083 58.425 58.200 0.237 0.000 1.054 49 S CB 0.841 64.208 63.200 0.279 0.000 0.899 49 S HN 0.891 nan 8.310 nan 0.000 0.497 50 G N 3.147 111.936 108.800 -0.018 0.000 2.535 50 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.218 50 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.218 50 G C 0.758 175.124 174.900 -0.890 0.000 1.122 50 G CA 0.123 44.938 45.100 -0.474 0.000 0.769 50 G HN 0.887 nan 8.290 nan 0.000 0.549 51 W N -0.509 120.648 121.300 -0.238 0.000 2.905 51 W HA 0.236 4.895 4.660 -0.001 0.000 0.251 51 W C 1.900 178.299 176.519 -0.198 0.000 1.305 51 W CA 0.440 57.697 57.345 -0.146 0.000 1.465 51 W CB 0.483 29.921 29.460 -0.036 0.000 1.122 51 W HN 0.200 nan 8.180 nan 0.000 0.659 52 D N -0.685 119.726 120.400 0.018 0.000 2.463 52 D HA 0.006 4.646 4.640 -0.001 0.000 0.237 52 D C 1.885 178.112 176.300 -0.121 0.000 1.013 52 D CA 0.756 54.770 54.000 0.024 0.000 0.910 52 D CB -0.141 40.775 40.800 0.192 0.000 1.080 52 D HN -0.024 nan 8.370 nan 0.000 0.498 53 I N 0.574 121.031 120.570 -0.188 0.000 2.614 53 I HA -0.107 4.063 4.170 -0.001 0.000 0.258 53 I C 1.208 177.120 176.117 -0.340 0.000 1.189 53 I CA 0.860 62.015 61.300 -0.242 0.000 1.462 53 I CB -0.069 37.803 38.000 -0.214 0.000 1.092 53 I HN 0.099 nan 8.210 nan 0.000 0.442 54 N N -0.485 117.928 118.700 -0.478 0.000 2.168 54 N HA 0.076 4.816 4.740 -0.001 0.000 0.216 54 N C 0.404 175.779 175.510 -0.224 0.000 1.259 54 N CA 0.430 53.206 53.050 -0.457 0.000 0.902 54 N CB 1.334 39.265 38.487 -0.926 0.000 1.079 54 N HN 0.315 nan 8.380 nan 0.000 0.507 55 T N -1.573 112.884 114.554 -0.161 0.000 2.883 55 T HA 0.397 4.746 4.350 -0.001 0.000 0.301 55 T C -2.948 171.628 174.700 -0.207 0.000 1.158 55 T CA -1.512 60.549 62.100 -0.066 0.000 1.007 55 T CB 3.055 72.085 68.868 0.270 0.000 1.186 55 T HN -0.226 nan 8.240 nan 0.000 0.499 56 P HA 0.302 nan 4.420 nan 0.000 0.228 56 P C 1.160 178.112 177.300 -0.579 0.000 1.764 56 P CA -0.280 62.421 63.100 -0.665 0.000 0.929 56 P CB -0.399 30.689 31.700 -1.019 0.000 1.675 57 A N 0.908 123.636 122.820 -0.152 0.000 1.852 57 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 57 A C 1.749 179.391 177.584 0.096 0.000 1.215 57 A CA 1.597 53.700 52.037 0.109 0.000 0.641 57 A CB -1.804 17.145 19.000 -0.084 0.000 0.838 57 A HN 0.142 nan 8.150 nan 0.000 0.450 58 F N 0.100 120.073 119.950 0.037 0.000 2.147 58 F HA -0.229 4.298 4.527 -0.001 0.000 0.301 58 F C 2.384 178.199 175.800 0.026 0.000 1.084 58 F CA 1.907 59.918 58.000 0.018 0.000 1.268 58 F CB -0.526 38.453 39.000 -0.035 0.000 1.009 58 F HN 0.516 nan 8.300 nan 0.000 0.486 59 E N -0.538 119.737 120.200 0.126 0.000 2.015 59 E HA -0.218 4.132 4.350 -0.001 0.000 0.191 59 E C 2.290 178.953 176.600 0.106 0.000 0.991 59 E CA 1.445 57.858 56.400 0.022 0.000 0.802 59 E CB -0.352 29.255 29.700 -0.156 0.000 0.759 59 E HN 0.354 nan 8.360 nan 0.000 0.447 60 W N 0.038 121.378 121.300 0.068 0.000 2.321 60 W HA -0.204 4.455 4.660 -0.002 0.000 0.306 60 W C 1.264 177.682 176.519 -0.167 0.000 1.217 60 W CA 0.948 58.269 57.345 -0.040 0.000 1.257 60 W CB -0.931 28.521 29.460 -0.012 0.000 1.145 60 W HN 0.252 nan 8.180 nan 0.000 0.509 61 Y N 0.299 120.709 120.300 0.183 0.000 2.718 61 Y HA 0.107 4.657 4.550 -0.001 0.000 0.322 61 Y C 0.075 176.005 175.900 0.050 0.000 1.122 61 Y CA -0.609 57.531 58.100 0.067 0.000 1.348 61 Y CB -0.853 37.605 38.460 -0.003 0.000 1.174 61 Y HN -0.253 nan 8.280 nan 0.000 0.523 62 D N 0.831 121.310 120.400 0.132 0.000 2.317 62 D HA 0.031 4.670 4.640 -0.001 0.000 0.252 62 D C 0.584 176.908 176.300 0.040 0.000 1.174 62 D CA 0.354 54.403 54.000 0.082 0.000 0.866 62 D CB 0.507 41.342 40.800 0.057 0.000 1.127 62 D HN 0.229 nan 8.370 nan 0.000 0.467 63 Q N 2.347 122.166 119.800 0.031 0.000 2.461 63 Q HA -0.288 4.052 4.340 -0.001 0.000 0.273 63 Q C 0.075 176.082 176.000 0.012 0.000 1.163 63 Q CA 0.896 56.709 55.803 0.015 0.000 0.929 63 Q CB -1.390 27.352 28.738 0.006 0.000 1.334 63 Q HN 0.596 nan 8.270 nan 0.000 0.499 64 S N -2.578 113.136 115.700 0.024 0.000 2.562 64 S HA 0.292 4.761 4.470 -0.001 0.000 0.221 64 S C 1.398 176.010 174.600 0.019 0.000 0.975 64 S CA 0.964 59.164 58.200 0.001 0.000 0.918 64 S CB 0.865 64.057 63.200 -0.013 0.000 0.772 64 S HN 1.128 nan 8.310 nan 0.000 0.531 65 G N 0.032 108.852 108.800 0.032 0.000 2.194 65 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.236 65 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.236 65 G C -0.353 174.576 174.900 0.049 0.000 0.987 65 G CA 0.110 45.230 45.100 0.033 0.000 0.635 65 G HN 0.451 nan 8.290 nan 0.000 0.520 66 L N 1.712 122.976 121.223 0.068 0.000 2.346 66 L HA 0.707 5.046 4.340 -0.001 0.000 0.276 66 L C 0.372 177.274 176.870 0.054 0.000 1.006 66 L CA -0.677 54.205 54.840 0.071 0.000 0.817 66 L CB 2.051 44.161 42.059 0.085 0.000 1.272 66 L HN 0.075 nan 8.230 nan 0.000 0.421 67 S N 1.985 117.725 115.700 0.067 0.000 2.416 67 S HA 0.396 4.866 4.470 -0.001 0.000 0.287 67 S C 0.004 174.633 174.600 0.047 0.000 1.139 67 S CA -0.580 57.646 58.200 0.044 0.000 1.058 67 S CB 0.609 63.956 63.200 0.246 0.000 0.967 67 S HN 0.293 nan 8.310 nan 0.000 0.495 68 V N 4.804 124.690 119.914 -0.046 0.000 2.508 68 V HA 0.217 4.336 4.120 -0.001 0.000 0.281 68 V C 0.110 176.244 176.094 0.067 0.000 1.041 68 V CA -0.293 61.960 62.300 -0.078 0.000 1.016 68 V CB 1.038 32.745 31.823 -0.192 0.000 0.984 68 V HN 0.630 nan 8.190 nan 0.000 0.478 69 V N 6.905 126.807 119.914 -0.020 0.000 2.444 69 V HA 0.482 4.601 4.120 -0.001 0.000 0.294 69 V C -0.092 175.921 176.094 -0.135 0.000 1.022 69 V CA -0.425 61.852 62.300 -0.038 0.000 0.850 69 V CB 1.608 33.168 31.823 -0.438 0.000 0.992 69 V HN 0.830 nan 8.190 nan 0.000 0.426 70 M N 6.958 126.570 119.600 0.019 0.000 2.018 70 M HA 0.401 4.880 4.480 -0.001 0.000 0.311 70 M C -2.853 173.509 176.300 0.104 0.000 0.928 70 M CA -1.552 53.773 55.300 0.042 0.000 0.911 70 M CB 2.195 34.872 32.600 0.128 0.000 1.447 70 M HN 0.319 nan 8.290 nan 0.000 0.407 71 P HA 0.179 nan 4.420 nan 0.000 0.271 71 P C -0.848 176.575 177.300 0.204 0.000 1.218 71 P CA -0.318 62.912 63.100 0.217 0.000 0.780 71 P CB 0.901 32.805 31.700 0.339 0.000 0.901 72 V N 2.714 122.741 119.914 0.187 0.000 2.459 72 V HA 0.749 4.868 4.120 -0.001 0.000 0.295 72 V C 0.656 176.838 176.094 0.146 0.000 1.029 72 V CA 0.458 62.839 62.300 0.135 0.000 0.874 72 V CB 0.580 32.438 31.823 0.058 0.000 0.985 72 V HN 1.006 nan 8.190 nan 0.000 0.438 73 G N 3.223 112.059 108.800 0.060 0.000 2.698 73 G HA2 0.407 4.367 3.960 -0.001 0.000 0.225 73 G HA3 0.407 4.367 3.960 -0.001 0.000 0.225 73 G C 0.499 175.250 174.900 -0.248 0.000 1.345 73 G CA -0.290 44.821 45.100 0.018 0.000 0.871 73 G HN 2.345 nan 8.290 nan 0.000 0.540 74 G N -1.195 107.500 108.800 -0.175 0.000 2.325 74 G HA2 0.127 4.086 3.960 -0.001 0.000 0.248 74 G HA3 0.127 4.086 3.960 -0.001 0.000 0.248 74 G C 0.253 174.725 174.900 -0.713 0.000 1.108 74 G CA 1.287 45.987 45.100 -0.666 0.000 0.881 74 G HN 1.347 nan 8.290 nan 0.000 0.494 75 Q N -0.088 119.531 119.800 -0.302 0.000 2.361 75 Q HA 0.420 4.759 4.340 -0.001 0.000 0.276 75 Q C 1.318 177.096 176.000 -0.370 0.000 1.022 75 Q CA 0.745 56.386 55.803 -0.271 0.000 0.898 75 Q CB 0.158 28.868 28.738 -0.047 0.000 1.246 75 Q HN 0.940 nan 8.270 nan 0.000 0.410 76 S N 0.926 116.418 115.700 -0.346 0.000 3.402 76 S HA -0.230 4.240 4.470 -0.001 0.000 0.329 76 S C 0.830 175.384 174.600 -0.077 0.000 1.194 76 S CA 0.975 59.041 58.200 -0.223 0.000 0.951 76 S CB -1.623 61.552 63.200 -0.042 0.000 0.975 76 S HN 0.880 nan 8.310 nan 0.000 0.574 77 S N -0.206 115.233 115.700 -0.434 0.000 2.478 77 S HA 0.224 4.694 4.470 -0.001 0.000 0.222 77 S C 0.847 175.422 174.600 -0.042 0.000 1.008 77 S CA 0.573 58.535 58.200 -0.398 0.000 0.928 77 S CB -0.571 61.671 63.200 -1.596 0.000 0.781 77 S HN 0.693 nan 8.310 nan 0.000 0.518 78 F N -0.056 119.660 119.950 -0.389 0.000 3.048 78 F HA -0.274 4.253 4.527 -0.001 0.000 0.287 78 F C -0.019 175.778 175.800 -0.005 0.000 0.796 78 F CA 0.657 58.554 58.000 -0.172 0.000 1.111 78 F CB -2.622 36.281 39.000 -0.161 0.000 1.320 78 F HN 0.250 nan 8.300 nan 0.000 0.430 79 Y N -1.217 119.014 120.300 -0.115 0.000 3.225 79 Y HA -0.259 4.291 4.550 -0.001 0.000 0.211 79 Y C 0.798 176.866 175.900 0.281 0.000 1.223 79 Y CA 0.553 58.634 58.100 -0.031 0.000 1.284 79 Y CB -1.769 36.675 38.460 -0.026 0.000 1.367 79 Y HN 0.429 nan 8.280 nan 0.000 0.566 80 S N -2.471 113.509 115.700 0.468 0.000 2.704 80 S HA 0.740 5.209 4.470 -0.001 0.000 0.296 80 S C -0.738 174.193 174.600 0.551 0.000 1.138 80 S CA -1.195 57.306 58.200 0.501 0.000 0.875 80 S CB 2.519 66.052 63.200 0.555 0.000 1.151 80 S HN 0.025 nan 8.310 nan 0.000 0.500 81 D N 1.268 121.911 120.400 0.405 0.000 2.325 81 D HA 0.370 5.009 4.640 -0.001 0.000 0.251 81 D C -1.077 175.447 176.300 0.372 0.000 1.196 81 D CA 0.177 54.387 54.000 0.350 0.000 0.866 81 D CB 0.148 41.063 40.800 0.191 0.000 1.101 81 D HN 0.449 nan 8.370 nan 0.000 0.476 82 W N 2.025 123.398 121.300 0.121 0.000 2.237 82 W HA 0.148 4.807 4.660 -0.001 0.000 0.335 82 W C 1.058 177.624 176.519 0.079 0.000 1.230 82 W CA -0.573 56.820 57.345 0.079 0.000 1.253 82 W CB 0.058 29.612 29.460 0.156 0.000 1.129 82 W HN 0.499 nan 8.180 nan 0.000 0.590 83 Y N 0.582 121.046 120.300 0.274 0.000 2.153 83 Y HA -0.149 4.400 4.550 -0.001 0.000 0.289 83 Y C 1.613 177.636 175.900 0.205 0.000 1.127 83 Y CA 1.490 59.703 58.100 0.188 0.000 1.131 83 Y CB -0.420 38.111 38.460 0.119 0.000 0.995 83 Y HN 0.152 nan 8.280 nan 0.000 0.505 84 Q N -0.284 119.776 119.800 0.434 0.000 2.194 84 Q HA 0.364 4.703 4.340 -0.001 0.000 0.245 84 Q C -2.491 173.708 176.000 0.331 0.000 0.993 84 Q CA -2.525 53.468 55.803 0.317 0.000 0.930 84 Q CB -0.176 28.721 28.738 0.266 0.000 1.238 84 Q HN -0.031 nan 8.270 nan 0.000 0.486 85 P HA 0.133 nan 4.420 nan 0.000 0.275 85 P C -1.058 176.261 177.300 0.032 0.000 1.227 85 P CA -0.033 63.102 63.100 0.059 0.000 0.781 85 P CB 0.480 32.188 31.700 0.013 0.000 0.906 86 A N 2.939 125.566 122.820 -0.323 0.000 2.797 86 A HA 0.200 4.520 4.320 -0.001 0.000 0.296 86 A C 0.152 177.674 177.584 -0.102 0.000 1.580 86 A CA -0.083 51.608 52.037 -0.577 0.000 1.277 86 A CB -1.153 16.711 19.000 -1.894 0.000 1.101 86 A HN 0.545 nan 8.150 nan 0.000 0.562 87 c N 1.646 120.278 118.600 0.052 0.000 2.401 87 c HA 0.852 5.422 4.570 -0.001 0.000 0.365 87 c C 1.199 175.057 174.090 -0.386 0.000 1.250 87 c CA 0.386 56.659 56.329 -0.093 0.000 2.131 87 c CB 0.636 43.124 42.510 -0.036 0.000 2.445 87 c HN 1.026 nan 8.230 nan 0.000 0.550 88 G N 1.894 110.352 108.800 -0.569 0.000 2.782 88 G HA2 0.452 4.411 3.960 -0.001 0.000 0.304 88 G HA3 0.452 4.411 3.960 -0.001 0.000 0.304 88 G C -0.106 174.568 174.900 -0.378 0.000 1.315 88 G CA -0.346 44.282 45.100 -0.786 0.000 0.791 88 G HN 0.437 nan 8.290 nan 0.000 0.519 89 K N 0.125 120.348 120.400 -0.295 0.000 2.020 89 K HA 0.004 4.323 4.320 -0.001 0.000 0.212 89 K C 2.748 179.272 176.600 -0.126 0.000 1.050 89 K CA 2.211 58.407 56.287 -0.153 0.000 0.929 89 K CB -0.793 31.648 32.500 -0.098 0.000 0.714 89 K HN 0.513 nan 8.250 nan 0.000 0.443 90 A N -0.255 122.490 122.820 -0.123 0.000 2.131 90 A HA 0.180 4.499 4.320 -0.001 0.000 0.220 90 A C 1.084 178.618 177.584 -0.085 0.000 1.158 90 A CA 1.710 53.700 52.037 -0.077 0.000 0.665 90 A CB -0.623 18.354 19.000 -0.039 0.000 0.795 90 A HN 0.434 nan 8.150 nan 0.000 0.460 91 G N -3.155 105.569 108.800 -0.128 0.000 2.280 91 G HA2 0.156 4.116 3.960 -0.001 0.000 0.277 91 G HA3 0.156 4.116 3.960 -0.001 0.000 0.277 91 G C -0.556 174.266 174.900 -0.130 0.000 1.288 91 G CA -0.473 44.562 45.100 -0.108 0.000 1.075 91 G HN 0.764 nan 8.290 nan 0.000 0.480 92 c N 0.195 118.734 118.600 -0.101 0.000 2.486 92 c HA 0.993 5.563 4.570 -0.001 0.000 0.348 92 c C 0.050 174.060 174.090 -0.132 0.000 1.203 92 c CA -0.302 55.959 56.329 -0.113 0.000 1.911 92 c CB 0.936 43.397 42.510 -0.081 0.000 2.340 92 c HN 1.094 nan 8.230 nan 0.000 0.511 93 Q N -0.608 119.069 119.800 -0.205 0.000 2.594 93 Q HA 0.475 4.814 4.340 -0.001 0.000 0.278 93 Q C -1.209 174.594 176.000 -0.329 0.000 0.961 93 Q CA -0.547 55.116 55.803 -0.232 0.000 0.844 93 Q CB 0.940 29.543 28.738 -0.224 0.000 1.475 93 Q HN 0.730 nan 8.270 nan 0.000 0.389 94 T N -0.676 113.747 114.554 -0.217 0.000 2.832 94 T HA 0.437 4.786 4.350 -0.001 0.000 0.296 94 T C -0.775 173.852 174.700 -0.123 0.000 0.968 94 T CA -0.222 61.777 62.100 -0.168 0.000 1.107 94 T CB 0.229 69.045 68.868 -0.085 0.000 0.916 94 T HN 0.409 nan 8.240 nan 0.000 0.517 95 Y N 2.880 123.031 120.300 -0.249 0.000 2.369 95 Y HA 0.460 5.010 4.550 -0.001 0.000 0.337 95 Y C 0.523 176.389 175.900 -0.057 0.000 0.961 95 Y CA -1.787 56.157 58.100 -0.261 0.000 1.186 95 Y CB 1.536 39.651 38.460 -0.576 0.000 1.139 95 Y HN 0.631 nan 8.280 nan 0.000 0.494 96 K N 3.424 123.808 120.400 -0.026 0.000 3.278 96 K HA 0.084 4.404 4.320 -0.001 0.000 0.200 96 K C 0.472 177.109 176.600 0.061 0.000 1.107 96 K CA -0.299 56.028 56.287 0.067 0.000 0.923 96 K CB -0.159 32.352 32.500 0.018 0.000 0.787 96 K HN 0.695 nan 8.250 nan 0.000 0.481 97 W N 1.407 122.803 121.300 0.159 0.000 2.342 97 W HA -0.110 4.550 4.660 -0.001 0.000 0.297 97 W C 2.020 178.712 176.519 0.289 0.000 1.213 97 W CA 1.116 58.605 57.345 0.239 0.000 1.251 97 W CB 0.114 29.681 29.460 0.178 0.000 1.136 97 W HN 0.416 nan 8.180 nan 0.000 0.526 98 E N -0.376 120.087 120.200 0.439 0.000 2.072 98 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 98 E C 1.936 178.652 176.600 0.193 0.000 0.985 98 E CA 1.828 58.414 56.400 0.311 0.000 0.801 98 E CB -0.136 29.735 29.700 0.284 0.000 0.750 98 E HN 0.119 nan 8.360 nan 0.000 0.452 99 T N 0.772 115.436 114.554 0.184 0.000 2.746 99 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 99 T C 1.396 176.168 174.700 0.121 0.000 1.039 99 T CA 1.324 63.497 62.100 0.122 0.000 1.142 99 T CB -0.410 68.524 68.868 0.111 0.000 0.866 99 T HN 0.230 nan 8.240 nan 0.000 0.444 100 F N 1.809 121.771 119.950 0.019 0.000 2.075 100 F HA 0.030 4.556 4.527 -0.001 0.000 0.297 100 F C 1.908 177.762 175.800 0.090 0.000 1.113 100 F CA 1.103 59.100 58.000 -0.004 0.000 1.218 100 F CB -0.661 38.267 39.000 -0.121 0.000 0.984 100 F HN 0.034 nan 8.300 nan 0.000 0.472 101 L N -0.115 121.091 121.223 -0.028 0.000 2.191 101 L HA -0.149 4.191 4.340 -0.001 0.000 0.212 101 L C 1.992 178.868 176.870 0.009 0.000 1.103 101 L CA 1.730 56.571 54.840 0.000 0.000 0.769 101 L CB -0.919 41.301 42.059 0.268 0.000 0.908 101 L HN 0.422 nan 8.230 nan 0.000 0.438 102 T N -6.906 107.591 114.554 -0.096 0.000 3.044 102 T HA 0.137 4.487 4.350 -0.001 0.000 0.260 102 T C 1.212 175.802 174.700 -0.183 0.000 1.019 102 T CA 0.420 62.366 62.100 -0.258 0.000 0.921 102 T CB 0.881 69.350 68.868 -0.666 0.000 1.053 102 T HN 0.129 nan 8.240 nan 0.000 0.533 103 S N 0.597 116.231 115.700 -0.111 0.000 3.952 103 S HA 0.207 4.676 4.470 -0.001 0.000 0.211 103 S C 1.320 175.892 174.600 -0.047 0.000 1.098 103 S CA 0.259 58.425 58.200 -0.057 0.000 0.954 103 S CB -0.000 63.195 63.200 -0.008 0.000 1.222 103 S HN 0.389 nan 8.310 nan 0.000 0.585 104 E N 1.687 121.863 120.200 -0.040 0.000 2.007 104 E HA -0.061 4.288 4.350 -0.001 0.000 0.194 104 E C 2.079 178.634 176.600 -0.075 0.000 0.999 104 E CA 1.360 57.762 56.400 0.004 0.000 0.811 104 E CB -0.382 29.407 29.700 0.149 0.000 0.762 104 E HN 0.375 nan 8.360 nan 0.000 0.450 105 L N 1.233 122.190 121.223 -0.445 0.000 1.971 105 L HA -0.149 4.190 4.340 -0.001 0.000 0.215 105 L C -0.508 176.325 176.870 -0.061 0.000 1.072 105 L CA 1.686 56.268 54.840 -0.431 0.000 0.758 105 L CB -1.167 40.367 42.059 -0.875 0.000 0.889 105 L HN 0.178 nan 8.230 nan 0.000 0.433 106 P HA -0.137 nan 4.420 nan 0.000 0.217 106 P C 1.476 178.786 177.300 0.017 0.000 1.150 106 P CA 2.050 65.177 63.100 0.044 0.000 0.832 106 P CB -0.269 31.416 31.700 -0.024 0.000 0.787 107 G N -1.430 107.377 108.800 0.012 0.000 2.422 107 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 107 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 107 G C 1.485 176.398 174.900 0.021 0.000 1.140 107 G CA 0.271 45.376 45.100 0.009 0.000 0.775 107 G HN 0.254 nan 8.290 nan 0.000 0.545 108 W N 0.933 122.173 121.300 -0.100 0.000 2.444 108 W HA 0.165 4.825 4.660 -0.000 0.000 0.308 108 W C 2.225 178.647 176.519 -0.161 0.000 1.183 108 W CA 0.717 57.994 57.345 -0.112 0.000 1.340 108 W CB -0.267 29.136 29.460 -0.094 0.000 1.138 108 W HN 0.040 nan 8.180 nan 0.000 0.510 109 L N 0.781 122.069 121.223 0.109 0.000 2.551 109 L HA -0.224 4.115 4.340 -0.001 0.000 0.230 109 L C 2.379 179.129 176.870 -0.201 0.000 1.163 109 L CA 1.369 56.140 54.840 -0.115 0.000 0.826 109 L CB -0.630 41.383 42.059 -0.077 0.000 0.943 109 L HN 0.306 nan 8.230 nan 0.000 0.452 110 Q N -0.225 119.468 119.800 -0.178 0.000 2.274 110 Q HA -0.038 4.301 4.340 -0.001 0.000 0.198 110 Q C 2.275 178.096 176.000 -0.299 0.000 0.955 110 Q CA 0.923 56.632 55.803 -0.157 0.000 0.859 110 Q CB 0.061 28.752 28.738 -0.079 0.000 0.956 110 Q HN 0.399 nan 8.270 nan 0.000 0.516 111 A N 0.610 123.227 122.820 -0.339 0.000 2.066 111 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 111 A C 1.191 178.421 177.584 -0.590 0.000 1.157 111 A CA 1.486 53.284 52.037 -0.398 0.000 0.670 111 A CB -0.240 18.580 19.000 -0.299 0.000 0.804 111 A HN 0.495 nan 8.150 nan 0.000 0.453 112 N N -1.700 116.538 118.700 -0.769 0.000 2.273 112 N HA 0.117 4.856 4.740 -0.001 0.000 0.192 112 N C 1.043 176.167 175.510 -0.644 0.000 1.132 112 N CA 0.246 52.770 53.050 -0.877 0.000 0.887 112 N CB 0.483 37.969 38.487 -1.669 0.000 1.048 112 N HN 0.134 nan 8.380 nan 0.000 0.490 113 R N 0.015 120.200 120.500 -0.526 0.000 2.549 113 R HA 0.183 4.522 4.340 -0.001 0.000 0.399 113 R C -0.740 175.544 176.300 -0.027 0.000 0.964 113 R CA -0.355 55.615 56.100 -0.216 0.000 1.173 113 R CB -0.310 29.846 30.300 -0.240 0.000 1.535 113 R HN 0.254 nan 8.270 nan 0.000 0.551 114 H N -0.339 118.682 119.070 -0.082 0.000 2.604 114 H HA -0.136 4.419 4.556 -0.000 0.000 0.321 114 H C -0.312 175.030 175.328 0.022 0.000 1.132 114 H CA 0.730 56.759 56.048 -0.031 0.000 1.129 114 H CB -1.800 27.955 29.762 -0.011 0.000 1.526 114 H HN -0.108 nan 8.280 nan 0.000 0.415 115 V N 1.114 121.080 119.914 0.087 0.000 2.481 115 V HA 0.105 4.225 4.120 -0.001 0.000 0.286 115 V C 1.137 177.286 176.094 0.090 0.000 1.042 115 V CA -0.972 61.406 62.300 0.130 0.000 0.928 115 V CB 2.049 33.965 31.823 0.154 0.000 0.986 115 V HN 0.126 nan 8.190 nan 0.000 0.462 116 K N 6.887 127.344 120.400 0.095 0.000 2.367 116 K HA 0.041 4.360 4.320 -0.001 0.000 0.275 116 K C -1.280 175.342 176.600 0.036 0.000 1.125 116 K CA -1.040 55.281 56.287 0.057 0.000 1.133 116 K CB 0.862 33.396 32.500 0.056 0.000 0.875 116 K HN 0.453 nan 8.250 nan 0.000 0.467 117 P HA -0.098 nan 4.420 nan 0.000 0.226 117 P C 0.306 177.544 177.300 -0.104 0.000 1.153 117 P CA 0.881 63.959 63.100 -0.038 0.000 0.777 117 P CB 0.274 31.950 31.700 -0.040 0.000 0.794 118 T N -6.342 108.166 114.554 -0.077 0.000 2.888 118 T HA 0.581 4.931 4.350 -0.001 0.000 0.288 118 T C 0.751 175.417 174.700 -0.058 0.000 1.063 118 T CA -0.126 61.911 62.100 -0.105 0.000 1.010 118 T CB 1.098 69.923 68.868 -0.073 0.000 1.214 118 T HN 0.061 nan 8.240 nan 0.000 0.533 119 G N 0.878 109.649 108.800 -0.047 0.000 2.249 119 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.273 119 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.273 119 G C 0.156 175.076 174.900 0.032 0.000 1.036 119 G CA 0.300 45.405 45.100 0.008 0.000 0.824 119 G HN 0.982 nan 8.290 nan 0.000 0.504 120 S N -0.816 114.897 115.700 0.022 0.000 2.694 120 S HA 0.905 5.375 4.470 -0.001 0.000 0.278 120 S C 0.510 175.216 174.600 0.176 0.000 1.152 120 S CA 0.076 58.327 58.200 0.086 0.000 1.010 120 S CB 1.816 65.037 63.200 0.036 0.000 1.104 120 S HN 1.753 nan 8.310 nan 0.000 0.547 121 A N 0.253 123.143 122.820 0.117 0.000 2.475 121 A HA 0.733 5.052 4.320 -0.001 0.000 0.301 121 A C -1.509 175.986 177.584 -0.149 0.000 1.059 121 A CA -0.598 51.451 52.037 0.020 0.000 0.710 121 A CB 1.309 20.183 19.000 -0.209 0.000 1.288 121 A HN 0.532 nan 8.150 nan 0.000 0.408 122 V N 1.903 121.672 119.914 -0.242 0.000 2.525 122 V HA 0.564 4.684 4.120 -0.001 0.000 0.299 122 V C -0.685 175.264 176.094 -0.243 0.000 1.034 122 V CA -0.508 61.554 62.300 -0.396 0.000 0.863 122 V CB 1.565 32.918 31.823 -0.783 0.000 0.999 122 V HN 0.748 nan 8.190 nan 0.000 0.423 123 V N 3.203 122.955 119.914 -0.270 0.000 2.604 123 V HA 0.979 5.098 4.120 -0.001 0.000 0.305 123 V C 0.467 176.461 176.094 -0.168 0.000 1.043 123 V CA -0.236 61.933 62.300 -0.218 0.000 0.888 123 V CB 1.843 33.459 31.823 -0.346 0.000 0.995 123 V HN 1.002 nan 8.190 nan 0.000 0.429 124 G N 3.880 112.645 108.800 -0.057 0.000 2.660 124 G HA2 0.765 4.724 3.960 -0.001 0.000 0.294 124 G HA3 0.765 4.724 3.960 -0.001 0.000 0.294 124 G C -1.501 173.371 174.900 -0.046 0.000 1.369 124 G CA -0.650 44.449 45.100 -0.000 0.000 0.912 124 G HN 0.699 nan 8.290 nan 0.000 0.479 125 L N -0.443 120.646 121.223 -0.223 0.000 2.333 125 L HA 0.891 5.231 4.340 -0.001 0.000 0.263 125 L C 0.794 177.274 176.870 -0.650 0.000 1.014 125 L CA -0.471 53.961 54.840 -0.681 0.000 0.820 125 L CB 0.385 41.476 42.059 -1.614 0.000 1.352 125 L HN 1.131 nan 8.230 nan 0.000 0.421 126 S N 1.182 116.532 115.700 -0.584 0.000 4.046 126 S HA -0.397 4.072 4.470 -0.001 0.000 0.572 126 S C 1.465 175.999 174.600 -0.110 0.000 2.022 126 S CA 2.445 60.520 58.200 -0.210 0.000 4.201 126 S CB -1.094 61.924 63.200 -0.302 0.000 0.438 126 S HN 1.080 nan 8.310 nan 0.000 0.618 127 M N 1.349 120.841 119.600 -0.180 0.000 2.113 127 M HA -0.230 4.250 4.480 -0.001 0.000 0.255 127 M C 1.889 178.084 176.300 -0.175 0.000 1.073 127 M CA 3.031 58.128 55.300 -0.338 0.000 1.091 127 M CB -0.813 31.364 32.600 -0.705 0.000 1.309 127 M HN 0.716 nan 8.290 nan 0.000 0.407 128 A N -0.370 122.380 122.820 -0.116 0.000 2.235 128 A HA 0.261 4.581 4.320 -0.001 0.000 0.208 128 A C 2.148 179.751 177.584 0.033 0.000 1.172 128 A CA 1.126 53.198 52.037 0.059 0.000 0.786 128 A CB -0.820 18.260 19.000 0.134 0.000 0.804 128 A HN 0.718 nan 8.150 nan 0.000 0.479 129 A N 0.778 123.596 122.820 -0.004 0.000 1.851 129 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 129 A C 2.556 180.165 177.584 0.042 0.000 1.195 129 A CA 2.351 54.390 52.037 0.004 0.000 0.622 129 A CB -1.080 17.926 19.000 0.009 0.000 0.831 129 A HN 1.028 nan 8.150 nan 0.000 0.444 130 S N -0.494 115.274 115.700 0.113 0.000 2.402 130 S HA -0.105 4.365 4.470 -0.001 0.000 0.229 130 S C 1.982 176.681 174.600 0.166 0.000 1.021 130 S CA 1.545 59.824 58.200 0.133 0.000 0.974 130 S CB -0.655 62.671 63.200 0.210 0.000 0.800 130 S HN 0.445 nan 8.310 nan 0.000 0.484 131 S N 2.552 118.385 115.700 0.221 0.000 2.370 131 S HA 0.029 4.498 4.470 -0.001 0.000 0.226 131 S C 2.333 177.004 174.600 0.117 0.000 1.033 131 S CA 1.130 59.474 58.200 0.240 0.000 1.011 131 S CB -0.893 62.492 63.200 0.310 0.000 0.852 131 S HN 0.813 nan 8.310 nan 0.000 0.457 132 A N 1.676 124.511 122.820 0.026 0.000 1.877 132 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 132 A C 2.153 179.721 177.584 -0.026 0.000 1.186 132 A CA 1.206 53.197 52.037 -0.077 0.000 0.620 132 A CB -0.830 18.108 19.000 -0.102 0.000 0.822 132 A HN 0.433 nan 8.150 nan 0.000 0.443 133 L N -0.770 120.462 121.223 0.014 0.000 1.989 133 L HA -0.206 4.133 4.340 -0.001 0.000 0.211 133 L C 2.842 179.771 176.870 0.098 0.000 1.071 133 L CA 1.944 56.810 54.840 0.043 0.000 0.749 133 L CB -1.141 40.931 42.059 0.023 0.000 0.890 133 L HN 0.355 nan 8.230 nan 0.000 0.431 134 T N 0.410 115.048 114.554 0.139 0.000 2.699 134 T HA -0.212 4.138 4.350 -0.001 0.000 0.268 134 T C 1.949 176.827 174.700 0.296 0.000 1.036 134 T CA 1.441 63.673 62.100 0.220 0.000 1.147 134 T CB -0.330 68.688 68.868 0.251 0.000 0.862 134 T HN 0.190 nan 8.240 nan 0.000 0.446 135 L N 0.566 121.939 121.223 0.251 0.000 2.083 135 L HA -0.088 4.251 4.340 -0.001 0.000 0.209 135 L C 2.956 180.089 176.870 0.438 0.000 1.083 135 L CA 1.249 56.308 54.840 0.366 0.000 0.752 135 L CB -0.575 41.553 42.059 0.115 0.000 0.899 135 L HN 0.238 nan 8.230 nan 0.000 0.433 136 A N -0.097 122.871 122.820 0.246 0.000 1.968 136 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 136 A C 2.217 179.877 177.584 0.126 0.000 1.169 136 A CA 1.074 53.254 52.037 0.239 0.000 0.638 136 A CB -0.532 18.552 19.000 0.139 0.000 0.812 136 A HN 0.346 nan 8.150 nan 0.000 0.446 137 I N -2.099 118.494 120.570 0.039 0.000 2.226 137 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 137 I C 1.805 177.702 176.117 -0.367 0.000 1.100 137 I CA 1.376 62.561 61.300 -0.190 0.000 1.374 137 I CB -0.204 37.600 38.000 -0.326 0.000 1.057 137 I HN 0.412 nan 8.210 nan 0.000 0.413 138 Y N -1.397 118.884 120.300 -0.032 0.000 2.449 138 Y HA 0.159 4.709 4.550 -0.001 0.000 0.254 138 Y C 0.649 176.211 175.900 -0.563 0.000 1.140 138 Y CA 0.144 58.086 58.100 -0.264 0.000 1.272 138 Y CB 0.239 38.514 38.460 -0.308 0.000 1.114 138 Y HN 0.149 nan 8.280 nan 0.000 0.525 139 H N -0.100 119.078 119.070 0.180 0.000 2.616 139 H HA 0.199 4.755 4.556 -0.001 0.000 0.229 139 H C -2.047 173.305 175.328 0.041 0.000 1.418 139 H CA -1.445 54.656 56.048 0.088 0.000 1.248 139 H CB 0.616 30.427 29.762 0.081 0.000 1.822 139 H HN 0.153 nan 8.280 nan 0.000 0.522 140 P HA -0.155 nan 4.420 nan 0.000 0.218 140 P C 1.243 178.558 177.300 0.025 0.000 1.149 140 P CA 1.036 64.171 63.100 0.058 0.000 0.817 140 P CB 0.740 32.451 31.700 0.019 0.000 0.785 141 Q N 0.222 120.020 119.800 -0.004 0.000 2.016 141 Q HA -0.164 4.175 4.340 -0.001 0.000 0.200 141 Q C 2.585 178.527 176.000 -0.096 0.000 0.978 141 Q CA 1.788 57.571 55.803 -0.033 0.000 0.833 141 Q CB -0.994 27.725 28.738 -0.032 0.000 0.895 141 Q HN 0.374 nan 8.270 nan 0.000 0.427 142 Q N -0.919 118.759 119.800 -0.204 0.000 2.046 142 Q HA -0.076 4.264 4.340 -0.001 0.000 0.200 142 Q C -0.562 175.117 176.000 -0.535 0.000 0.975 142 Q CA 0.807 56.319 55.803 -0.485 0.000 0.836 142 Q CB 0.202 28.443 28.738 -0.828 0.000 0.896 142 Q HN 0.232 nan 8.270 nan 0.000 0.428 143 F N 0.458 120.390 119.950 -0.030 0.000 2.347 143 F HA 0.287 4.813 4.527 -0.001 0.000 0.366 143 F C 0.313 176.123 175.800 0.016 0.000 1.107 143 F CA -0.913 57.066 58.000 -0.035 0.000 1.058 143 F CB 1.813 40.787 39.000 -0.044 0.000 1.236 143 F HN -0.187 nan 8.300 nan 0.000 0.456 144 V N 2.691 122.727 119.914 0.204 0.000 3.590 144 V HA 0.023 4.142 4.120 -0.001 0.000 0.265 144 V C -0.665 175.535 176.094 0.177 0.000 1.239 144 V CA 0.258 62.646 62.300 0.146 0.000 1.117 144 V CB -0.683 31.206 31.823 0.111 0.000 0.818 144 V HN 0.579 nan 8.190 nan 0.000 0.451 145 Y N 0.617 120.959 120.300 0.070 0.000 2.442 145 Y HA 0.756 5.305 4.550 -0.001 0.000 0.344 145 Y C -0.409 175.485 175.900 -0.010 0.000 0.976 145 Y CA -1.363 56.755 58.100 0.029 0.000 1.040 145 Y CB 1.759 40.227 38.460 0.014 0.000 1.228 145 Y HN -0.055 nan 8.280 nan 0.000 0.451 146 A N 3.448 126.370 122.820 0.171 0.000 2.381 146 A HA 0.753 5.072 4.320 -0.001 0.000 0.299 146 A C -0.802 176.854 177.584 0.119 0.000 1.049 146 A CA -0.183 51.922 52.037 0.113 0.000 0.715 146 A CB 0.818 19.826 19.000 0.013 0.000 1.222 146 A HN 1.108 nan 8.150 nan 0.000 0.428 147 G N 0.532 109.408 108.800 0.127 0.000 2.415 147 G HA2 0.747 4.706 3.960 -0.001 0.000 0.327 147 G HA3 0.747 4.706 3.960 -0.001 0.000 0.327 147 G C -0.448 174.482 174.900 0.050 0.000 1.182 147 G CA 0.052 45.230 45.100 0.130 0.000 0.924 147 G HN 1.727 nan 8.290 nan 0.000 0.470 148 A N 2.739 125.613 122.820 0.089 0.000 2.385 148 A HA 0.721 5.040 4.320 -0.001 0.000 0.290 148 A C -0.348 177.327 177.584 0.152 0.000 1.094 148 A CA -0.549 51.518 52.037 0.051 0.000 0.729 148 A CB 0.970 19.943 19.000 -0.045 0.000 1.194 148 A HN 0.630 nan 8.150 nan 0.000 0.442 149 M N 2.031 121.711 119.600 0.133 0.000 2.114 149 M HA 0.317 4.796 4.480 -0.001 0.000 0.332 149 M C 0.382 176.808 176.300 0.210 0.000 1.014 149 M CA -0.335 55.137 55.300 0.286 0.000 0.956 149 M CB 1.408 34.170 32.600 0.270 0.000 1.551 149 M HN 0.790 nan 8.290 nan 0.000 0.427 150 S N 1.266 117.168 115.700 0.338 0.000 3.559 150 S HA -0.136 4.333 4.470 -0.001 0.000 0.369 150 S C 0.208 174.986 174.600 0.297 0.000 0.987 150 S CA 0.544 58.951 58.200 0.345 0.000 1.187 150 S CB -1.295 62.270 63.200 0.607 0.000 0.914 150 S HN 1.034 nan 8.310 nan 0.000 0.480 151 G N -0.355 108.549 108.800 0.173 0.000 2.597 151 G HA2 0.662 4.621 3.960 -0.001 0.000 0.317 151 G HA3 0.662 4.621 3.960 -0.001 0.000 0.317 151 G C -0.593 174.394 174.900 0.145 0.000 1.230 151 G CA -0.971 44.221 45.100 0.153 0.000 0.996 151 G HN 0.382 nan 8.290 nan 0.000 0.490 152 L N 1.505 122.836 121.223 0.179 0.000 2.312 152 L HA 0.257 4.596 4.340 -0.001 0.000 0.287 152 L C 0.850 177.818 176.870 0.165 0.000 1.091 152 L CA -0.378 54.572 54.840 0.183 0.000 0.846 152 L CB 0.691 42.894 42.059 0.240 0.000 1.219 152 L HN 0.466 nan 8.230 nan 0.000 0.439 153 L N 2.722 124.017 121.223 0.120 0.000 2.599 153 L HA 0.006 4.345 4.340 -0.001 0.000 0.230 153 L C 0.156 177.132 176.870 0.175 0.000 1.141 153 L CA 0.288 55.198 54.840 0.117 0.000 0.877 153 L CB -0.271 41.823 42.059 0.059 0.000 1.009 153 L HN 0.663 nan 8.230 nan 0.000 0.447 154 D N -2.299 118.199 120.400 0.163 0.000 2.938 154 D HA 0.111 4.751 4.640 -0.001 0.000 0.369 154 D C -1.718 174.687 176.300 0.175 0.000 1.301 154 D CA -1.746 52.347 54.000 0.155 0.000 0.805 154 D CB 0.123 40.995 40.800 0.119 0.000 1.161 154 D HN -0.071 nan 8.370 nan 0.000 0.474 155 P HA -0.249 nan 4.420 nan 0.000 0.218 155 P C 1.171 178.697 177.300 0.376 0.000 1.146 155 P CA 1.313 64.596 63.100 0.305 0.000 0.820 155 P CB 0.158 32.056 31.700 0.330 0.000 0.778 156 S N -3.027 112.859 115.700 0.309 0.000 2.575 156 S HA 0.066 4.536 4.470 -0.001 0.000 0.215 156 S C 0.980 175.633 174.600 0.088 0.000 0.966 156 S CA -0.323 58.040 58.200 0.272 0.000 0.911 156 S CB -0.358 63.004 63.200 0.270 0.000 0.780 156 S HN 0.038 nan 8.310 nan 0.000 0.514 157 Q N 0.775 120.630 119.800 0.092 0.000 2.248 157 Q HA 0.730 5.070 4.340 -0.001 0.000 0.263 157 Q C 0.878 176.903 176.000 0.042 0.000 1.007 157 Q CA 0.232 56.064 55.803 0.048 0.000 0.877 157 Q CB 1.428 30.198 28.738 0.053 0.000 1.315 157 Q HN 0.339 nan 8.270 nan 0.000 0.454 158 A N 1.485 124.317 122.820 0.019 0.000 5.481 158 A HA -0.319 4.000 4.320 -0.001 0.000 0.318 158 A C 0.831 178.437 177.584 0.036 0.000 1.837 158 A CA 1.855 53.908 52.037 0.027 0.000 0.717 158 A CB -1.232 17.793 19.000 0.040 0.000 1.349 158 A HN 0.682 nan 8.150 nan 0.000 0.388 159 M N 1.538 121.191 119.600 0.089 0.000 2.639 159 M HA 0.269 4.748 4.480 -0.001 0.000 0.220 159 M C 1.587 177.958 176.300 0.119 0.000 1.155 159 M CA 1.240 56.602 55.300 0.104 0.000 1.003 159 M CB -1.243 31.464 32.600 0.177 0.000 1.725 159 M HN 0.850 nan 8.290 nan 0.000 0.489 160 G N 1.273 110.141 108.800 0.113 0.000 2.464 160 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.214 160 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.214 160 G C -0.865 174.112 174.900 0.127 0.000 1.218 160 G CA 0.398 45.589 45.100 0.152 0.000 0.794 160 G HN 0.401 nan 8.290 nan 0.000 0.542 161 P HA -0.059 nan 4.420 nan 0.000 0.221 161 P C 1.518 178.794 177.300 -0.040 0.000 1.145 161 P CA 1.491 64.493 63.100 -0.163 0.000 0.795 161 P CB -0.206 30.990 31.700 -0.839 0.000 0.775 162 T N 0.361 114.902 114.554 -0.022 0.000 2.770 162 T HA -0.053 4.297 4.350 -0.001 0.000 0.263 162 T C 2.025 176.750 174.700 0.042 0.000 1.039 162 T CA 0.937 63.039 62.100 0.003 0.000 1.142 162 T CB -0.838 68.031 68.868 0.003 0.000 0.868 162 T HN 0.044 nan 8.240 nan 0.000 0.435 163 L N 0.684 121.940 121.223 0.054 0.000 2.017 163 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 163 L C 2.475 179.414 176.870 0.116 0.000 1.073 163 L CA 0.986 55.855 54.840 0.049 0.000 0.745 163 L CB -0.567 41.506 42.059 0.024 0.000 0.894 163 L HN 0.199 nan 8.230 nan 0.000 0.432 164 I N -0.099 120.576 120.570 0.175 0.000 2.248 164 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 164 I C 2.578 178.806 176.117 0.185 0.000 1.107 164 I CA 1.796 63.223 61.300 0.212 0.000 1.373 164 I CB -2.087 36.016 38.000 0.171 0.000 1.055 164 I HN 0.324 nan 8.210 nan 0.000 0.418 165 G N 1.131 110.027 108.800 0.160 0.000 2.421 165 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.216 165 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.216 165 G C 1.844 176.815 174.900 0.119 0.000 1.171 165 G CA 0.390 45.571 45.100 0.134 0.000 0.775 165 G HN 0.301 nan 8.290 nan 0.000 0.543 166 L N 0.728 122.008 121.223 0.094 0.000 1.994 166 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 166 L C 3.477 180.405 176.870 0.098 0.000 1.071 166 L CA 1.226 56.113 54.840 0.077 0.000 0.745 166 L CB -0.644 41.444 42.059 0.047 0.000 0.892 166 L HN 0.312 nan 8.230 nan 0.000 0.431 167 A N -0.057 122.831 122.820 0.113 0.000 1.892 167 A HA -0.279 4.040 4.320 -0.001 0.000 0.218 167 A C 2.296 179.971 177.584 0.152 0.000 1.188 167 A CA 2.218 54.330 52.037 0.125 0.000 0.631 167 A CB -0.615 18.474 19.000 0.147 0.000 0.822 167 A HN 0.389 nan 8.150 nan 0.000 0.447 168 M N -0.793 118.926 119.600 0.199 0.000 2.213 168 M HA -0.102 4.377 4.480 -0.001 0.000 0.263 168 M C 2.237 178.689 176.300 0.253 0.000 1.062 168 M CA 1.340 56.790 55.300 0.249 0.000 1.105 168 M CB -0.478 32.289 32.600 0.279 0.000 1.385 168 M HN 0.533 nan 8.290 nan 0.000 0.417 169 G N -0.624 108.285 108.800 0.180 0.000 2.403 169 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.216 169 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.216 169 G C 1.202 176.169 174.900 0.111 0.000 1.154 169 G CA 0.725 45.907 45.100 0.138 0.000 0.784 169 G HN 0.463 nan 8.290 nan 0.000 0.538 170 D N 0.547 121.011 120.400 0.106 0.000 2.340 170 D HA 0.223 4.862 4.640 -0.001 0.000 0.220 170 D C 1.006 177.365 176.300 0.099 0.000 1.039 170 D CA 0.203 54.255 54.000 0.086 0.000 0.866 170 D CB 0.164 41.007 40.800 0.072 0.000 0.913 170 D HN 0.196 nan 8.370 nan 0.000 0.523 171 A N -0.319 122.583 122.820 0.136 0.000 3.165 171 A HA 0.564 4.883 4.320 -0.001 0.000 0.331 171 A C 0.899 178.626 177.584 0.238 0.000 1.034 171 A CA 0.098 52.221 52.037 0.144 0.000 0.906 171 A CB 0.220 19.285 19.000 0.108 0.000 1.054 171 A HN 0.163 nan 8.150 nan 0.000 0.484 172 G N -0.507 108.409 108.800 0.193 0.000 2.192 172 G HA2 0.193 4.152 3.960 -0.001 0.000 0.193 172 G HA3 0.193 4.152 3.960 -0.001 0.000 0.193 172 G C 1.365 176.233 174.900 -0.052 0.000 0.999 172 G CA 0.576 45.793 45.100 0.194 0.000 0.659 172 G HN 2.313 nan 8.290 nan 0.000 0.503 173 G N -0.838 107.987 108.800 0.041 0.000 2.246 173 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.273 173 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.273 173 G C 0.185 175.034 174.900 -0.085 0.000 1.055 173 G CA 0.703 45.783 45.100 -0.034 0.000 0.851 173 G HN 1.256 nan 8.290 nan 0.000 0.500 174 Y N -0.550 119.820 120.300 0.116 0.000 2.307 174 Y HA 0.524 5.074 4.550 -0.001 0.000 0.324 174 Y C 0.954 176.963 175.900 0.183 0.000 1.238 174 Y CA -0.374 57.836 58.100 0.184 0.000 1.280 174 Y CB 1.107 39.747 38.460 0.300 0.000 1.248 174 Y HN 0.085 nan 8.280 nan 0.000 0.508 175 K N 1.672 122.291 120.400 0.366 0.000 2.253 175 K HA 0.470 4.789 4.320 -0.001 0.000 0.277 175 K C 0.529 177.217 176.600 0.146 0.000 1.053 175 K CA -0.115 56.304 56.287 0.220 0.000 0.892 175 K CB 0.962 33.565 32.500 0.173 0.000 1.102 175 K HN 0.905 nan 8.250 nan 0.000 0.469 176 A N 2.635 125.507 122.820 0.087 0.000 1.948 176 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 176 A C 1.832 179.384 177.584 -0.053 0.000 1.177 176 A CA 2.273 54.289 52.037 -0.035 0.000 0.636 176 A CB -0.612 18.465 19.000 0.129 0.000 0.815 176 A HN 0.837 nan 8.150 nan 0.000 0.449 177 S N -0.373 115.377 115.700 0.084 0.000 2.507 177 S HA -0.127 4.342 4.470 -0.001 0.000 0.235 177 S C 1.089 175.735 174.600 0.078 0.000 0.988 177 S CA 1.228 59.505 58.200 0.129 0.000 0.944 177 S CB -0.316 62.961 63.200 0.128 0.000 0.762 177 S HN 0.553 nan 8.310 nan 0.000 0.526 178 D N 0.801 121.209 120.400 0.013 0.000 2.289 178 D HA 0.118 4.757 4.640 -0.001 0.000 0.207 178 D C 1.625 177.852 176.300 -0.122 0.000 0.966 178 D CA 0.613 54.680 54.000 0.112 0.000 0.868 178 D CB -0.107 40.917 40.800 0.375 0.000 0.943 178 D HN 0.494 nan 8.370 nan 0.000 0.514 179 M N -0.921 118.158 119.600 -0.869 0.000 2.131 179 M HA -0.068 4.411 4.480 -0.001 0.000 0.253 179 M C 0.373 176.255 176.300 -0.696 0.000 1.107 179 M CA 1.256 55.581 55.300 -1.625 0.000 1.147 179 M CB 0.387 31.516 32.600 -2.452 0.000 1.279 179 M HN -0.097 nan 8.290 nan 0.000 0.432 180 W N 1.874 122.843 121.300 -0.552 0.000 2.926 180 W HA 0.507 5.166 4.660 -0.001 0.000 0.419 180 W C 0.736 177.359 176.519 0.172 0.000 0.993 180 W CA 0.063 57.153 57.345 -0.424 0.000 2.025 180 W CB -1.331 27.426 29.460 -1.171 0.000 1.152 180 W HN 0.676 nan 8.180 nan 0.000 0.659 181 G N 1.657 110.748 108.800 0.485 0.000 2.697 181 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.240 181 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.240 181 G C -2.668 172.517 174.900 0.476 0.000 1.346 181 G CA -1.124 44.193 45.100 0.360 0.000 0.887 181 G HN -0.118 nan 8.290 nan 0.000 0.569 182 P HA 0.147 nan 4.420 nan 0.000 0.268 182 P C 1.026 178.398 177.300 0.120 0.000 1.208 182 P CA 0.286 63.489 63.100 0.171 0.000 0.777 182 P CB 0.533 32.278 31.700 0.075 0.000 0.875 183 K N 2.527 122.824 120.400 -0.172 0.000 2.144 183 K HA -0.232 4.087 4.320 -0.001 0.000 0.209 183 K C 1.120 177.494 176.600 -0.377 0.000 1.047 183 K CA 1.731 57.671 56.287 -0.578 0.000 0.927 183 K CB -0.012 32.244 32.500 -0.407 0.000 0.716 183 K HN 0.506 nan 8.250 nan 0.000 0.454 184 E N 0.747 120.880 120.200 -0.111 0.000 2.403 184 E HA -0.013 4.336 4.350 -0.001 0.000 0.188 184 E C -0.349 176.301 176.600 0.084 0.000 1.056 184 E CA -0.003 56.386 56.400 -0.019 0.000 0.892 184 E CB -0.246 29.442 29.700 -0.021 0.000 1.049 184 E HN 0.244 nan 8.360 nan 0.000 0.465 185 D N 2.652 123.174 120.400 0.203 0.000 2.302 185 D HA 0.058 4.698 4.640 -0.001 0.000 0.248 185 D C -1.240 175.226 176.300 0.276 0.000 1.094 185 D CA -1.975 52.175 54.000 0.250 0.000 0.897 185 D CB 1.985 42.985 40.800 0.333 0.000 1.200 185 D HN -0.139 nan 8.370 nan 0.000 0.429 186 P HA -0.198 nan 4.420 nan 0.000 0.217 186 P C 1.076 178.421 177.300 0.076 0.000 1.148 186 P CA 1.085 64.257 63.100 0.121 0.000 0.828 186 P CB 0.093 31.846 31.700 0.088 0.000 0.783 187 A N -1.045 121.831 122.820 0.092 0.000 2.032 187 A HA -0.169 4.151 4.320 -0.001 0.000 0.221 187 A C 2.130 179.422 177.584 -0.487 0.000 1.165 187 A CA 1.430 53.353 52.037 -0.190 0.000 0.645 187 A CB -1.758 17.170 19.000 -0.121 0.000 0.807 187 A HN 0.208 nan 8.150 nan 0.000 0.453 188 W N -0.219 120.962 121.300 -0.199 0.000 2.378 188 W HA -0.123 4.536 4.660 -0.001 0.000 0.313 188 W C 2.682 179.039 176.519 -0.270 0.000 1.197 188 W CA 1.560 58.758 57.345 -0.245 0.000 1.304 188 W CB -0.445 29.002 29.460 -0.022 0.000 1.148 188 W HN 0.392 nan 8.180 nan 0.000 0.494 189 Q N -0.017 119.833 119.800 0.083 0.000 2.297 189 Q HA -0.134 4.206 4.340 -0.001 0.000 0.204 189 Q C 2.299 178.284 176.000 -0.025 0.000 0.962 189 Q CA 0.662 56.488 55.803 0.039 0.000 0.879 189 Q CB -0.323 28.453 28.738 0.063 0.000 0.947 189 Q HN 0.147 nan 8.270 nan 0.000 0.462 190 R N 1.531 121.968 120.500 -0.106 0.000 2.081 190 R HA -0.084 4.256 4.340 -0.001 0.000 0.235 190 R C 0.625 176.865 176.300 -0.101 0.000 1.131 190 R CA 1.183 57.227 56.100 -0.094 0.000 0.960 190 R CB -0.089 30.066 30.300 -0.242 0.000 0.856 190 R HN 0.276 nan 8.270 nan 0.000 0.436 191 N N 1.567 120.021 118.700 -0.410 0.000 2.327 191 N HA -0.027 4.713 4.740 -0.001 0.000 0.231 191 N C -0.761 174.612 175.510 -0.229 0.000 1.130 191 N CA 0.083 52.876 53.050 -0.429 0.000 0.845 191 N CB 0.298 38.105 38.487 -1.133 0.000 1.073 191 N HN 0.180 nan 8.380 nan 0.000 0.496 192 D N 0.993 121.350 120.400 -0.071 0.000 2.454 192 D HA 0.216 4.855 4.640 -0.001 0.000 0.225 192 D C -1.779 174.587 176.300 0.109 0.000 1.081 192 D CA -2.067 51.959 54.000 0.043 0.000 0.864 192 D CB 2.029 42.871 40.800 0.069 0.000 1.040 192 D HN -0.049 nan 8.370 nan 0.000 0.517 193 P HA -0.150 nan 4.420 nan 0.000 0.216 193 P C 1.866 179.358 177.300 0.321 0.000 1.153 193 P CA 0.544 63.790 63.100 0.243 0.000 0.858 193 P CB 0.453 32.295 31.700 0.237 0.000 0.789 194 L N -0.839 120.577 121.223 0.321 0.000 2.013 194 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 194 L C 1.962 178.895 176.870 0.105 0.000 1.073 194 L CA 1.796 56.785 54.840 0.248 0.000 0.753 194 L CB -0.690 41.489 42.059 0.201 0.000 0.890 194 L HN -0.006 nan 8.230 nan 0.000 0.432 195 L N -0.641 120.638 121.223 0.094 0.000 2.622 195 L HA -0.097 4.242 4.340 -0.001 0.000 0.233 195 L C 1.140 178.032 176.870 0.036 0.000 1.156 195 L CA 0.446 55.317 54.840 0.052 0.000 0.866 195 L CB -0.426 41.666 42.059 0.054 0.000 0.980 195 L HN 0.408 nan 8.230 nan 0.000 0.448 196 N N -1.167 117.562 118.700 0.048 0.000 2.170 196 N HA 0.007 4.746 4.740 -0.001 0.000 0.222 196 N C 1.545 177.059 175.510 0.006 0.000 1.218 196 N CA 0.150 53.203 53.050 0.005 0.000 0.889 196 N CB 1.392 39.864 38.487 -0.026 0.000 1.083 196 N HN 0.030 nan 8.380 nan 0.000 0.520 197 V N 1.244 121.171 119.914 0.021 0.000 2.546 197 V HA -0.176 3.943 4.120 -0.001 0.000 0.254 197 V C 2.111 178.190 176.094 -0.024 0.000 1.076 197 V CA 2.417 64.714 62.300 -0.005 0.000 1.087 197 V CB -0.703 31.008 31.823 -0.187 0.000 0.674 197 V HN 0.334 nan 8.190 nan 0.000 0.470 198 G N -0.540 108.230 108.800 -0.049 0.000 2.450 198 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.220 198 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.220 198 G C 1.601 176.470 174.900 -0.051 0.000 1.130 198 G CA 1.027 46.091 45.100 -0.061 0.000 0.760 198 G HN 0.578 nan 8.290 nan 0.000 0.557 199 K N -0.230 120.138 120.400 -0.052 0.000 2.116 199 K HA 0.192 4.512 4.320 -0.001 0.000 0.203 199 K C 2.439 179.021 176.600 -0.029 0.000 1.052 199 K CA 0.373 56.620 56.287 -0.067 0.000 0.952 199 K CB -0.221 32.194 32.500 -0.142 0.000 0.729 199 K HN 0.244 nan 8.250 nan 0.000 0.446 200 L N 1.008 122.245 121.223 0.023 0.000 2.083 200 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 200 L C 2.341 179.265 176.870 0.090 0.000 1.083 200 L CA 1.177 56.075 54.840 0.096 0.000 0.752 200 L CB -0.412 41.780 42.059 0.223 0.000 0.899 200 L HN 0.172 nan 8.230 nan 0.000 0.433 201 I N -0.271 120.317 120.570 0.030 0.000 2.252 201 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 201 I C 2.795 178.874 176.117 -0.063 0.000 1.102 201 I CA 1.125 62.370 61.300 -0.091 0.000 1.385 201 I CB -0.459 37.418 38.000 -0.205 0.000 1.064 201 I HN 0.185 nan 8.210 nan 0.000 0.414 202 A N 0.848 123.643 122.820 -0.041 0.000 1.930 202 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 202 A C 1.860 179.435 177.584 -0.016 0.000 1.175 202 A CA 1.577 53.599 52.037 -0.026 0.000 0.627 202 A CB -0.514 18.468 19.000 -0.029 0.000 0.815 202 A HN 0.413 nan 8.150 nan 0.000 0.443 203 N N 0.026 118.716 118.700 -0.017 0.000 2.383 203 N HA -0.063 4.676 4.740 -0.001 0.000 0.192 203 N C 0.192 175.696 175.510 -0.010 0.000 1.141 203 N CA 0.588 53.633 53.050 -0.009 0.000 0.851 203 N CB -0.339 38.144 38.487 -0.007 0.000 0.976 203 N HN 0.521 nan 8.380 nan 0.000 0.465 204 N N 0.679 119.359 118.700 -0.035 0.000 2.714 204 N HA -0.171 4.568 4.740 -0.001 0.000 0.252 204 N C -1.108 174.372 175.510 -0.049 0.000 1.014 204 N CA 0.567 53.563 53.050 -0.089 0.000 0.735 204 N CB -1.322 37.115 38.487 -0.084 0.000 0.924 204 N HN 0.033 nan 8.380 nan 0.000 0.540 205 T N 1.274 115.824 114.554 -0.007 0.000 2.901 205 T HA 0.061 4.411 4.350 -0.001 0.000 0.301 205 T C 0.533 175.197 174.700 -0.059 0.000 1.012 205 T CA -0.324 61.774 62.100 -0.002 0.000 1.135 205 T CB 0.732 69.619 68.868 0.032 0.000 0.936 205 T HN 0.156 nan 8.240 nan 0.000 0.539 206 R N 3.095 123.518 120.500 -0.128 0.000 2.316 206 R HA 0.307 4.647 4.340 -0.001 0.000 0.314 206 R C -1.248 174.764 176.300 -0.480 0.000 1.069 206 R CA -0.121 55.797 56.100 -0.304 0.000 0.959 206 R CB -0.001 30.082 30.300 -0.362 0.000 0.987 206 R HN 0.400 nan 8.270 nan 0.000 0.446 207 V N 6.025 125.674 119.914 -0.441 0.000 2.495 207 V HA 0.388 4.508 4.120 -0.001 0.000 0.298 207 V C -0.577 175.237 176.094 -0.467 0.000 1.031 207 V CA -0.939 61.106 62.300 -0.425 0.000 0.871 207 V CB 2.172 33.758 31.823 -0.395 0.000 0.988 207 V HN 0.667 nan 8.190 nan 0.000 0.432 208 W N 5.950 126.970 121.300 -0.467 0.000 2.499 208 W HA 0.719 5.378 4.660 -0.001 0.000 0.320 208 W C -1.802 174.561 176.519 -0.259 0.000 1.010 208 W CA -0.672 56.464 57.345 -0.348 0.000 1.267 208 W CB 1.820 31.225 29.460 -0.092 0.000 1.316 208 W HN 0.348 nan 8.180 nan 0.000 0.431 209 V N 7.992 127.742 119.914 -0.274 0.000 2.487 209 V HA 0.332 4.452 4.120 -0.001 0.000 0.298 209 V C -1.119 174.981 176.094 0.011 0.000 1.028 209 V CA -0.735 61.548 62.300 -0.028 0.000 0.860 209 V CB 1.588 33.441 31.823 0.050 0.000 0.991 209 V HN 0.375 nan 8.190 nan 0.000 0.427 210 Y N 4.347 124.732 120.300 0.142 0.000 2.499 210 Y HA 0.803 5.353 4.550 -0.001 0.000 0.347 210 Y C -0.641 175.458 175.900 0.331 0.000 0.987 210 Y CA -0.945 57.254 58.100 0.164 0.000 1.044 210 Y CB 2.008 40.641 38.460 0.288 0.000 1.245 210 Y HN 0.807 nan 8.280 nan 0.000 0.461 211 C N 4.652 123.422 119.300 -0.883 0.000 3.146 211 C HA 0.716 5.175 4.460 -0.001 0.000 0.405 211 C C 0.281 174.920 174.990 -0.586 0.000 1.012 211 C CA 0.069 58.738 59.018 -0.581 0.000 1.217 211 C CB 0.179 27.926 27.740 0.012 0.000 1.599 211 C HN 1.285 nan 8.230 nan 0.000 0.567 212 G N 3.299 111.823 108.800 -0.459 0.000 2.588 212 G HA2 0.314 4.273 3.960 -0.001 0.000 0.278 212 G HA3 0.314 4.273 3.960 -0.001 0.000 0.278 212 G C 0.655 175.481 174.900 -0.123 0.000 1.307 212 G CA 0.260 45.230 45.100 -0.216 0.000 1.016 212 G HN 1.070 nan 8.290 nan 0.000 0.503 213 N N -1.226 117.420 118.700 -0.090 0.000 2.204 213 N HA 0.195 4.934 4.740 -0.001 0.000 0.219 213 N C 1.327 176.803 175.510 -0.057 0.000 1.151 213 N CA 0.818 53.828 53.050 -0.067 0.000 0.867 213 N CB 0.742 39.207 38.487 -0.037 0.000 1.043 213 N HN 1.225 nan 8.380 nan 0.000 0.516 214 G N 0.786 109.545 108.800 -0.068 0.000 2.268 214 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.240 214 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.240 214 G C -0.238 174.651 174.900 -0.019 0.000 1.010 214 G CA 0.065 45.145 45.100 -0.034 0.000 0.618 214 G HN 0.435 nan 8.290 nan 0.000 0.516 215 K N 2.845 123.230 120.400 -0.024 0.000 2.284 215 K HA 0.394 4.714 4.320 -0.001 0.000 0.287 215 K C -2.115 174.484 176.600 -0.001 0.000 1.081 215 K CA -1.504 54.785 56.287 0.003 0.000 0.910 215 K CB 1.711 34.220 32.500 0.014 0.000 1.088 215 K HN 0.250 nan 8.250 nan 0.000 0.478 216 P HA -0.049 nan 4.420 nan 0.000 0.271 216 P C -0.377 177.008 177.300 0.142 0.000 1.233 216 P CA -0.089 63.078 63.100 0.111 0.000 0.789 216 P CB 1.203 32.980 31.700 0.128 0.000 0.951 217 S N -0.110 115.734 115.700 0.239 0.000 3.516 217 S HA 0.291 4.761 4.470 -0.001 0.000 0.288 217 S C 0.741 175.418 174.600 0.128 0.000 1.051 217 S CA -0.282 58.023 58.200 0.176 0.000 1.109 217 S CB -0.235 63.092 63.200 0.212 0.000 1.338 217 S HN 0.246 nan 8.310 nan 0.000 0.743 218 D N 1.297 121.751 120.400 0.091 0.000 2.144 218 D HA 0.086 4.726 4.640 -0.001 0.000 0.200 218 D C 1.838 178.137 176.300 -0.001 0.000 0.978 218 D CA 0.922 54.948 54.000 0.043 0.000 0.833 218 D CB -0.520 40.301 40.800 0.034 0.000 0.961 218 D HN 0.358 nan 8.370 nan 0.000 0.470 219 L N -0.120 121.075 121.223 -0.047 0.000 2.189 219 L HA -0.033 4.306 4.340 -0.001 0.000 0.214 219 L C 1.500 178.242 176.870 -0.212 0.000 1.097 219 L CA 1.133 55.842 54.840 -0.218 0.000 0.764 219 L CB -0.900 40.820 42.059 -0.564 0.000 0.900 219 L HN 0.305 nan 8.230 nan 0.000 0.436 220 G N -1.824 106.929 108.800 -0.078 0.000 2.378 220 G HA2 0.133 4.093 3.960 -0.001 0.000 0.198 220 G HA3 0.133 4.093 3.960 -0.001 0.000 0.198 220 G C 0.311 175.261 174.900 0.084 0.000 1.223 220 G CA -0.495 44.599 45.100 -0.011 0.000 1.088 220 G HN 0.702 nan 8.290 nan 0.000 0.530 221 G N -0.895 107.943 108.800 0.063 0.000 2.351 221 G HA2 0.040 4.000 3.960 -0.001 0.000 0.297 221 G HA3 0.040 4.000 3.960 -0.001 0.000 0.297 221 G C 0.004 174.977 174.900 0.122 0.000 1.054 221 G CA 1.226 46.389 45.100 0.104 0.000 1.123 221 G HN 2.002 nan 8.290 nan 0.000 0.512 222 N N 0.470 119.224 118.700 0.089 0.000 2.817 222 N HA 0.499 5.238 4.740 -0.001 0.000 0.234 222 N C -0.013 175.538 175.510 0.068 0.000 1.066 222 N CA -0.271 52.828 53.050 0.081 0.000 0.926 222 N CB 0.149 38.678 38.487 0.070 0.000 1.176 222 N HN 0.802 nan 8.380 nan 0.000 0.506 223 N N 0.948 119.693 118.700 0.075 0.000 2.396 223 N HA 0.220 4.960 4.740 -0.001 0.000 0.275 223 N C 0.125 175.684 175.510 0.081 0.000 1.218 223 N CA -0.948 52.143 53.050 0.070 0.000 0.812 223 N CB 0.981 39.510 38.487 0.070 0.000 1.592 223 N HN 0.017 nan 8.380 nan 0.000 0.480 224 L N 0.897 122.163 121.223 0.071 0.000 1.990 224 L HA 0.047 4.387 4.340 -0.001 0.000 0.213 224 L C -1.001 175.947 176.870 0.130 0.000 1.072 224 L CA 2.207 57.096 54.840 0.083 0.000 0.755 224 L CB -1.183 40.900 42.059 0.040 0.000 0.889 224 L HN 0.682 nan 8.230 nan 0.000 0.432 225 P HA -0.235 nan 4.420 nan 0.000 0.215 225 P C 1.512 178.912 177.300 0.167 0.000 1.163 225 P CA 2.324 65.514 63.100 0.150 0.000 0.894 225 P CB -0.222 31.548 31.700 0.116 0.000 0.791 226 A N -0.587 122.320 122.820 0.145 0.000 1.902 226 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 226 A C 2.088 179.745 177.584 0.122 0.000 1.181 226 A CA 1.804 53.932 52.037 0.152 0.000 0.623 226 A CB -1.010 18.060 19.000 0.117 0.000 0.818 226 A HN 0.136 nan 8.150 nan 0.000 0.443 227 K N -1.478 118.992 120.400 0.117 0.000 2.002 227 K HA -0.103 4.216 4.320 -0.001 0.000 0.209 227 K C 1.841 178.519 176.600 0.130 0.000 1.048 227 K CA 1.593 57.941 56.287 0.101 0.000 0.930 227 K CB -0.408 32.156 32.500 0.105 0.000 0.714 227 K HN 0.462 nan 8.250 nan 0.000 0.438 228 F N 2.085 122.055 119.950 0.033 0.000 2.010 228 F HA -0.246 4.281 4.527 -0.001 0.000 0.296 228 F C 2.102 177.935 175.800 0.055 0.000 1.146 228 F CA 1.167 59.192 58.000 0.042 0.000 1.181 228 F CB -0.857 38.158 39.000 0.025 0.000 0.965 228 F HN -0.111 nan 8.300 nan 0.000 0.480 229 L N 1.014 122.133 121.223 -0.172 0.000 2.030 229 L HA -0.298 4.041 4.340 -0.001 0.000 0.222 229 L C 2.390 179.093 176.870 -0.278 0.000 1.082 229 L CA 2.577 57.212 54.840 -0.341 0.000 0.785 229 L CB -1.233 40.674 42.059 -0.253 0.000 0.895 229 L HN 0.423 nan 8.230 nan 0.000 0.439 230 E N -0.768 119.357 120.200 -0.126 0.000 2.038 230 E HA -0.147 4.202 4.350 -0.001 0.000 0.195 230 E C 2.115 178.675 176.600 -0.066 0.000 1.000 230 E CA 1.630 58.027 56.400 -0.005 0.000 0.803 230 E CB -0.956 28.779 29.700 0.057 0.000 0.750 230 E HN 0.513 nan 8.360 nan 0.000 0.448 231 G N -0.668 108.077 108.800 -0.092 0.000 2.448 231 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.219 231 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.219 231 G C 1.510 176.311 174.900 -0.164 0.000 1.127 231 G CA 0.754 45.791 45.100 -0.106 0.000 0.766 231 G HN 0.360 nan 8.290 nan 0.000 0.552 232 F N 0.731 120.438 119.950 -0.406 0.000 2.074 232 F HA 0.040 4.566 4.527 -0.001 0.000 0.293 232 F C 2.501 178.154 175.800 -0.244 0.000 1.116 232 F CA 1.377 59.126 58.000 -0.418 0.000 1.212 232 F CB -0.389 38.182 39.000 -0.715 0.000 0.998 232 F HN -0.016 nan 8.300 nan 0.000 0.471 233 V N 1.876 121.815 119.914 0.042 0.000 3.241 233 V HA -0.197 3.923 4.120 -0.001 0.000 0.269 233 V C 2.453 178.492 176.094 -0.090 0.000 1.151 233 V CA 1.615 63.931 62.300 0.027 0.000 1.158 233 V CB -0.885 30.998 31.823 0.100 0.000 0.764 233 V HN 0.410 nan 8.190 nan 0.000 0.508 234 R N -0.574 119.833 120.500 -0.155 0.000 2.092 234 R HA -0.143 4.196 4.340 -0.001 0.000 0.231 234 R C 2.195 178.333 176.300 -0.270 0.000 1.119 234 R CA 2.064 58.041 56.100 -0.205 0.000 0.970 234 R CB -0.487 29.690 30.300 -0.206 0.000 0.864 234 R HN 0.556 nan 8.270 nan 0.000 0.440 235 T N 0.506 114.893 114.554 -0.279 0.000 2.635 235 T HA -0.226 4.123 4.350 -0.001 0.000 0.267 235 T C 1.889 176.466 174.700 -0.204 0.000 1.040 235 T CA 2.105 64.045 62.100 -0.267 0.000 1.156 235 T CB -0.415 68.263 68.868 -0.317 0.000 0.863 235 T HN 0.548 nan 8.240 nan 0.000 0.430 236 S N 2.096 117.701 115.700 -0.158 0.000 2.399 236 S HA -0.145 4.324 4.470 -0.001 0.000 0.231 236 S C 1.949 176.542 174.600 -0.011 0.000 1.022 236 S CA 1.076 59.245 58.200 -0.053 0.000 0.983 236 S CB -0.604 62.599 63.200 0.006 0.000 0.803 236 S HN 0.456 nan 8.310 nan 0.000 0.480 237 N N 1.472 120.125 118.700 -0.077 0.000 2.166 237 N HA 0.037 4.776 4.740 -0.001 0.000 0.186 237 N C 1.776 177.191 175.510 -0.158 0.000 1.019 237 N CA 1.641 54.662 53.050 -0.049 0.000 0.856 237 N CB -0.304 38.132 38.487 -0.085 0.000 0.993 237 N HN 0.492 nan 8.380 nan 0.000 0.426 238 I N 1.569 121.907 120.570 -0.387 0.000 2.286 238 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 238 I C 2.256 178.275 176.117 -0.163 0.000 1.104 238 I CA 0.929 61.987 61.300 -0.404 0.000 1.397 238 I CB -0.074 37.684 38.000 -0.403 0.000 1.072 238 I HN 0.017 nan 8.210 nan 0.000 0.417 239 K N 0.329 120.673 120.400 -0.093 0.000 2.057 239 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 239 K C 2.165 178.778 176.600 0.021 0.000 1.049 239 K CA 1.628 57.892 56.287 -0.040 0.000 0.931 239 K CB -0.366 32.122 32.500 -0.019 0.000 0.714 239 K HN 0.203 nan 8.250 nan 0.000 0.440 240 F N 2.490 122.418 119.950 -0.037 0.000 2.134 240 F HA -0.228 4.298 4.527 -0.001 0.000 0.299 240 F C 2.702 178.511 175.800 0.015 0.000 1.097 240 F CA 1.564 59.587 58.000 0.039 0.000 1.264 240 F CB -0.187 38.878 39.000 0.108 0.000 1.001 240 F HN 0.063 nan 8.300 nan 0.000 0.479 241 Q N 0.248 120.098 119.800 0.084 0.000 2.020 241 Q HA -0.232 4.107 4.340 -0.001 0.000 0.202 241 Q C 1.849 177.676 176.000 -0.289 0.000 0.982 241 Q CA 2.133 57.694 55.803 -0.403 0.000 0.838 241 Q CB -0.326 28.087 28.738 -0.541 0.000 0.899 241 Q HN 0.405 nan 8.270 nan 0.000 0.423 242 D N 0.305 120.596 120.400 -0.182 0.000 2.104 242 D HA -0.170 4.469 4.640 -0.001 0.000 0.194 242 D C 1.762 177.989 176.300 -0.122 0.000 0.994 242 D CA 1.420 55.340 54.000 -0.134 0.000 0.830 242 D CB -0.311 40.425 40.800 -0.106 0.000 0.959 242 D HN 0.414 nan 8.370 nan 0.000 0.452 243 A N 0.308 123.045 122.820 -0.138 0.000 1.902 243 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 243 A C 2.204 179.684 177.584 -0.174 0.000 1.181 243 A CA 1.319 53.262 52.037 -0.155 0.000 0.623 243 A CB -1.049 17.843 19.000 -0.180 0.000 0.818 243 A HN 0.312 nan 8.150 nan 0.000 0.443 244 Y N 1.361 121.455 120.300 -0.344 0.000 2.145 244 Y HA -0.210 4.340 4.550 -0.001 0.000 0.286 244 Y C 2.309 178.146 175.900 -0.105 0.000 1.145 244 Y CA 2.126 60.078 58.100 -0.246 0.000 1.148 244 Y CB -0.184 38.188 38.460 -0.146 0.000 0.981 244 Y HN 0.335 nan 8.280 nan 0.000 0.507 245 N N 0.288 118.972 118.700 -0.026 0.000 2.106 245 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 245 N C 1.999 177.446 175.510 -0.105 0.000 1.029 245 N CA 1.427 54.447 53.050 -0.050 0.000 0.848 245 N CB -0.796 37.681 38.487 -0.017 0.000 1.007 245 N HN 0.472 nan 8.380 nan 0.000 0.423 246 A N 0.644 123.402 122.820 -0.104 0.000 1.972 246 A HA -0.012 4.307 4.320 -0.001 0.000 0.219 246 A C 2.034 179.551 177.584 -0.111 0.000 1.169 246 A CA 1.688 53.668 52.037 -0.094 0.000 0.635 246 A CB -0.893 18.055 19.000 -0.086 0.000 0.810 246 A HN 0.348 nan 8.150 nan 0.000 0.446 247 G N -1.664 107.042 108.800 -0.157 0.000 3.262 247 G HA2 0.385 4.344 3.960 -0.001 0.000 0.228 247 G HA3 0.385 4.344 3.960 -0.001 0.000 0.228 247 G C 1.073 175.864 174.900 -0.181 0.000 1.197 247 G CA 0.439 45.440 45.100 -0.164 0.000 0.819 247 G HN 1.551 nan 8.290 nan 0.000 0.531 248 G N -0.803 107.901 108.800 -0.161 0.000 2.179 248 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.257 248 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.257 248 G C 0.733 175.547 174.900 -0.143 0.000 1.010 248 G CA 0.175 45.204 45.100 -0.118 0.000 0.736 248 G HN 1.109 nan 8.290 nan 0.000 0.513 249 G N 0.797 109.344 108.800 -0.421 0.000 2.354 249 G HA2 0.552 4.512 3.960 -0.001 0.000 0.266 249 G HA3 0.552 4.512 3.960 -0.001 0.000 0.266 249 G C 0.227 174.956 174.900 -0.285 0.000 1.242 249 G CA 0.332 44.950 45.100 -0.804 0.000 0.923 249 G HN 0.964 nan 8.290 nan 0.000 0.476 250 H N 0.806 119.815 119.070 -0.102 0.000 2.710 250 H HA 0.532 5.087 4.556 -0.001 0.000 0.361 250 H C 0.220 175.658 175.328 0.183 0.000 1.175 250 H CA -1.322 54.775 56.048 0.082 0.000 1.206 250 H CB 1.584 31.360 29.762 0.023 0.000 1.750 250 H HN 0.473 nan 8.280 nan 0.000 0.553 251 N N -0.697 118.076 118.700 0.121 0.000 2.924 251 N HA -0.106 4.634 4.740 -0.001 0.000 0.246 251 N C -1.148 174.343 175.510 -0.031 0.000 1.120 251 N CA 1.028 54.081 53.050 0.005 0.000 0.691 251 N CB -1.208 37.204 38.487 -0.125 0.000 1.036 251 N HN 1.242 nan 8.380 nan 0.000 0.557 252 G N -0.952 107.826 108.800 -0.036 0.000 2.667 252 G HA2 0.668 4.627 3.960 -0.001 0.000 0.298 252 G HA3 0.668 4.627 3.960 -0.001 0.000 0.298 252 G C -1.124 173.460 174.900 -0.528 0.000 1.377 252 G CA -0.277 44.591 45.100 -0.387 0.000 0.964 252 G HN 0.314 nan 8.290 nan 0.000 0.493 253 V N 0.881 120.262 119.914 -0.889 0.000 2.555 253 V HA 0.684 4.804 4.120 -0.001 0.000 0.302 253 V C -1.140 174.160 176.094 -1.323 0.000 1.038 253 V CA -0.682 61.054 62.300 -0.939 0.000 0.887 253 V CB 1.427 32.579 31.823 -1.119 0.000 0.991 253 V HN 0.587 nan 8.190 nan 0.000 0.434 254 F N 1.995 121.617 119.950 -0.548 0.000 2.507 254 F HA 0.537 5.064 4.527 -0.001 0.000 0.328 254 F C -0.254 175.075 175.800 -0.785 0.000 1.136 254 F CA -0.700 56.889 58.000 -0.683 0.000 0.930 254 F CB 1.841 40.571 39.000 -0.450 0.000 1.166 254 F HN 0.398 nan 8.300 nan 0.000 0.436 255 D N 3.482 123.430 120.400 -0.753 0.000 2.454 255 D HA 0.384 5.023 4.640 -0.001 0.000 0.247 255 D C -1.352 174.681 176.300 -0.444 0.000 1.129 255 D CA -0.288 53.479 54.000 -0.389 0.000 0.877 255 D CB 0.454 41.260 40.800 0.010 0.000 1.082 255 D HN 0.168 nan 8.370 nan 0.000 0.537 256 F N 4.693 124.682 119.950 0.064 0.000 2.531 256 F HA 0.337 4.863 4.527 -0.001 0.000 0.333 256 F C -1.742 174.063 175.800 0.008 0.000 1.292 256 F CA -1.858 56.129 58.000 -0.021 0.000 1.184 256 F CB 0.656 39.636 39.000 -0.032 0.000 1.426 256 F HN 0.088 nan 8.300 nan 0.000 0.559 257 P HA 0.118 nan 4.420 nan 0.000 0.273 257 P C -0.150 177.207 177.300 0.095 0.000 1.250 257 P CA -0.194 62.992 63.100 0.143 0.000 0.793 257 P CB 1.521 33.332 31.700 0.184 0.000 1.011 258 D N -0.494 119.950 120.400 0.075 0.000 2.538 258 D HA 0.117 4.756 4.640 -0.001 0.000 0.234 258 D C 0.501 176.822 176.300 0.035 0.000 1.191 258 D CA 0.334 54.361 54.000 0.045 0.000 0.828 258 D CB -0.044 40.781 40.800 0.042 0.000 0.981 258 D HN 0.398 nan 8.370 nan 0.000 0.490 259 S N -1.658 114.059 115.700 0.028 0.000 2.643 259 S HA 0.714 5.184 4.470 -0.001 0.000 0.270 259 S C -0.128 174.392 174.600 -0.134 0.000 1.166 259 S CA -0.398 57.798 58.200 -0.007 0.000 0.815 259 S CB 2.411 65.655 63.200 0.072 0.000 1.139 259 S HN 0.300 nan 8.310 nan 0.000 0.472 260 G N 0.216 108.768 108.800 -0.413 0.000 2.911 260 G HA2 0.422 4.381 3.960 -0.001 0.000 0.686 260 G HA3 0.422 4.381 3.960 -0.001 0.000 0.686 260 G C -0.411 174.067 174.900 -0.705 0.000 1.136 260 G CA 0.080 44.483 45.100 -1.162 0.000 0.764 260 G HN 2.120 nan 8.290 nan 0.000 0.626 261 T N -1.330 112.750 114.554 -0.790 0.000 2.742 261 T HA 0.628 4.978 4.350 -0.001 0.000 0.282 261 T C 0.163 174.781 174.700 -0.138 0.000 1.025 261 T CA -0.508 61.460 62.100 -0.219 0.000 1.020 261 T CB 1.865 70.711 68.868 -0.036 0.000 1.317 261 T HN 1.016 nan 8.240 nan 0.000 0.538 262 H N 0.678 119.681 119.070 -0.111 0.000 3.220 262 H HA 0.617 5.172 4.556 -0.001 0.000 0.225 262 H C -0.220 174.896 175.328 -0.352 0.000 1.869 262 H CA 0.451 56.438 56.048 -0.101 0.000 1.428 262 H CB -0.762 29.054 29.762 0.089 0.000 1.792 262 H HN 0.613 nan 8.280 nan 0.000 0.595 263 S N 0.594 115.836 115.700 -0.763 0.000 2.549 263 S HA 0.088 4.558 4.470 -0.001 0.000 0.280 263 S C 0.371 174.293 174.600 -1.130 0.000 1.109 263 S CA -0.868 56.919 58.200 -0.689 0.000 0.905 263 S CB 0.483 63.606 63.200 -0.128 0.000 1.081 263 S HN 0.652 nan 8.310 nan 0.000 0.477 264 W N 1.805 122.726 121.300 -0.632 0.000 2.341 264 W HA -0.116 4.544 4.660 -0.001 0.000 0.283 264 W C 1.827 178.210 176.519 -0.227 0.000 1.215 264 W CA 1.197 58.391 57.345 -0.251 0.000 1.211 264 W CB -0.087 29.356 29.460 -0.029 0.000 1.131 264 W HN 0.793 nan 8.180 nan 0.000 0.552 265 E N -0.888 119.256 120.200 -0.093 0.000 2.038 265 E HA -0.256 4.094 4.350 -0.001 0.000 0.195 265 E C 1.646 178.081 176.600 -0.275 0.000 1.000 265 E CA 2.002 58.274 56.400 -0.214 0.000 0.803 265 E CB -0.940 28.490 29.700 -0.450 0.000 0.750 265 E HN 0.383 nan 8.360 nan 0.000 0.448 266 Y N -0.949 119.228 120.300 -0.205 0.000 2.242 266 Y HA -0.187 4.363 4.550 -0.001 0.000 0.291 266 Y C 2.056 177.850 175.900 -0.177 0.000 1.137 266 Y CA 0.853 58.822 58.100 -0.218 0.000 1.181 266 Y CB -0.437 37.880 38.460 -0.239 0.000 0.989 266 Y HN 0.159 nan 8.280 nan 0.000 0.527 267 W N -0.080 121.256 121.300 0.060 0.000 2.363 267 W HA -0.035 4.625 4.660 -0.001 0.000 0.296 267 W C 2.463 179.104 176.519 0.204 0.000 1.212 267 W CA 1.192 58.545 57.345 0.013 0.000 1.260 267 W CB -1.488 27.808 29.460 -0.273 0.000 1.131 267 W HN 0.135 nan 8.180 nan 0.000 0.530 268 G N 0.522 109.596 108.800 0.456 0.000 2.404 268 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.215 268 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.215 268 G C 1.826 176.910 174.900 0.306 0.000 1.174 268 G CA 2.012 47.448 45.100 0.560 0.000 0.780 268 G HN 0.225 nan 8.290 nan 0.000 0.537 269 A N 0.104 123.006 122.820 0.136 0.000 1.873 269 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 269 A C 2.388 179.906 177.584 -0.110 0.000 1.193 269 A CA 2.215 54.234 52.037 -0.031 0.000 0.629 269 A CB -0.597 18.385 19.000 -0.031 0.000 0.826 269 A HN 0.324 nan 8.150 nan 0.000 0.447 270 Q N -1.005 118.756 119.800 -0.065 0.000 2.014 270 Q HA -0.225 4.115 4.340 -0.001 0.000 0.207 270 Q C 2.148 178.048 176.000 -0.166 0.000 0.993 270 Q CA 1.783 57.526 55.803 -0.098 0.000 0.850 270 Q CB -0.879 27.796 28.738 -0.105 0.000 0.916 270 Q HN 0.590 nan 8.270 nan 0.000 0.417 271 L N 1.623 122.818 121.223 -0.048 0.000 2.129 271 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 271 L C 1.865 178.611 176.870 -0.207 0.000 1.087 271 L CA 1.947 56.709 54.840 -0.129 0.000 0.757 271 L CB -0.866 41.219 42.059 0.044 0.000 0.896 271 L HN 0.328 nan 8.230 nan 0.000 0.434 272 N N -0.971 117.476 118.700 -0.423 0.000 2.062 272 N HA -0.189 4.551 4.740 -0.001 0.000 0.191 272 N C 1.848 177.070 175.510 -0.480 0.000 1.042 272 N CA 1.128 53.707 53.050 -0.785 0.000 0.845 272 N CB -0.131 37.594 38.487 -1.271 0.000 1.024 272 N HN 0.462 nan 8.380 nan 0.000 0.424 273 A N 1.645 124.265 122.820 -0.334 0.000 2.032 273 A HA -0.159 4.160 4.320 -0.001 0.000 0.221 273 A C 1.952 179.418 177.584 -0.197 0.000 1.165 273 A CA 1.662 53.589 52.037 -0.182 0.000 0.645 273 A CB -0.651 18.333 19.000 -0.027 0.000 0.807 273 A HN 0.666 nan 8.150 nan 0.000 0.453 274 M N -2.096 117.244 119.600 -0.433 0.000 2.493 274 M HA 0.314 4.793 4.480 -0.001 0.000 0.244 274 M C 1.268 177.361 176.300 -0.346 0.000 1.182 274 M CA 0.659 55.562 55.300 -0.662 0.000 0.981 274 M CB 0.006 31.681 32.600 -1.541 0.000 1.551 274 M HN 0.232 nan 8.290 nan 0.000 0.476 275 K N 2.403 122.649 120.400 -0.257 0.000 2.001 275 K HA -0.006 4.314 4.320 -0.001 0.000 0.208 275 K C -0.681 175.818 176.600 -0.168 0.000 1.048 275 K CA 1.463 57.598 56.287 -0.252 0.000 0.932 275 K CB -0.883 31.279 32.500 -0.564 0.000 0.715 275 K HN 0.233 nan 8.250 nan 0.000 0.437 276 P HA -0.184 nan 4.420 nan 0.000 0.216 276 P C 0.626 177.929 177.300 0.004 0.000 1.150 276 P CA 1.681 64.745 63.100 -0.059 0.000 0.837 276 P CB -0.047 31.630 31.700 -0.038 0.000 0.786 277 D N -0.200 120.228 120.400 0.047 0.000 2.097 277 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 277 D C 2.201 178.581 176.300 0.134 0.000 0.989 277 D CA 0.937 55.035 54.000 0.164 0.000 0.827 277 D CB -0.744 40.279 40.800 0.372 0.000 0.966 277 D HN 0.035 nan 8.370 nan 0.000 0.456 278 L N -0.003 121.198 121.223 -0.037 0.000 2.046 278 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 278 L C 2.644 179.475 176.870 -0.064 0.000 1.077 278 L CA 1.252 55.967 54.840 -0.208 0.000 0.747 278 L CB -0.390 41.459 42.059 -0.350 0.000 0.896 278 L HN 0.189 nan 8.230 nan 0.000 0.432 279 Q N -0.670 119.115 119.800 -0.024 0.000 2.079 279 Q HA -0.241 4.099 4.340 -0.001 0.000 0.200 279 Q C 2.266 178.281 176.000 0.025 0.000 0.974 279 Q CA 1.368 57.170 55.803 -0.001 0.000 0.840 279 Q CB -0.286 28.443 28.738 -0.016 0.000 0.898 279 Q HN 0.412 nan 8.270 nan 0.000 0.430 280 R N 0.675 121.200 120.500 0.042 0.000 2.120 280 R HA -0.098 4.242 4.340 -0.001 0.000 0.234 280 R C 1.968 178.318 176.300 0.082 0.000 1.123 280 R CA 1.237 57.372 56.100 0.059 0.000 0.975 280 R CB -0.139 30.202 30.300 0.069 0.000 0.866 280 R HN 0.230 nan 8.270 nan 0.000 0.446 281 A N 0.269 123.161 122.820 0.120 0.000 2.072 281 A HA 0.083 4.403 4.320 -0.001 0.000 0.216 281 A C 1.838 179.494 177.584 0.121 0.000 1.156 281 A CA 0.580 52.712 52.037 0.160 0.000 0.701 281 A CB 0.053 19.247 19.000 0.323 0.000 0.816 281 A HN 0.312 nan 8.150 nan 0.000 0.458 282 L N -2.491 118.779 121.223 0.078 0.000 2.488 282 L HA 0.492 4.832 4.340 -0.001 0.000 0.186 282 L C 1.377 178.273 176.870 0.043 0.000 1.124 282 L CA 0.563 55.436 54.840 0.055 0.000 0.838 282 L CB -0.441 41.634 42.059 0.027 0.000 1.107 282 L HN 0.539 nan 8.230 nan 0.000 0.494 283 G N -0.923 107.897 108.800 0.034 0.000 2.270 283 G HA2 0.378 4.337 3.960 -0.001 0.000 0.268 283 G HA3 0.378 4.337 3.960 -0.001 0.000 0.268 283 G C -0.822 174.093 174.900 0.024 0.000 1.312 283 G CA -0.301 44.817 45.100 0.029 0.000 1.050 283 G HN 0.972 nan 8.290 nan 0.000 0.474 284 A N -2.585 120.249 122.820 0.022 0.000 4.772 284 A HA 0.446 4.766 4.320 -0.001 0.000 0.553 284 A C 1.385 178.978 177.584 0.014 0.000 1.107 284 A CA 1.364 53.413 52.037 0.020 0.000 0.419 284 A CB -2.268 16.748 19.000 0.027 0.000 3.151 284 A HN 2.928 nan 8.150 nan 0.000 0.491 285 T N 0.000 114.561 114.554 0.012 0.000 3.816 285 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 285 T CA 0.000 62.103 62.100 0.006 0.000 1.349 285 T CB 0.000 68.871 68.868 0.006 0.000 0.612 285 T HN 0.000 nan 8.240 nan 0.000 0.658