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 3i6y_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIENLSSNKS FGGWHKQYSH VSNTLNCAXR FAIYLPPQAS TGAKVPVLYW DATA SEQUENCE LSGLTCSDEN FXQKAGAQRL AAELGIAIVA PDTSPRGEGV ADDEGYDLGQ DATA SEQUENCE GAGFYVNATQ APWNRHYQXY DYVVNELPEL IESXFPVSDK RAIAGHSXGG DATA SEQUENCE HGALTIALRN PERYQSVSAF SPINNPVNCP WGQKAFTAYL GKDTDTWREY DATA SEQUENCE DASLLXRAAK QYVPALVDQG EADNFLAEQL KPEVLEAAAS SNNYPLELRS DATA SEQUENCE HEGYDHSYYF IASFIEDHLR FHSNYLNA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.695 174.600 0.159 0.000 1.055 2 S CA 0.000 58.261 58.200 0.101 0.000 1.107 2 S CB 0.000 63.255 63.200 0.092 0.000 0.593 3 I N 1.823 122.478 120.570 0.142 0.000 2.722 3 I HA 0.578 4.740 4.170 -0.014 0.000 0.292 3 I C -1.804 174.417 176.117 0.174 0.000 1.267 3 I CA -0.157 61.263 61.300 0.199 0.000 1.036 3 I CB 2.053 40.158 38.000 0.175 0.000 1.281 3 I HN 0.202 nan 8.210 nan 0.000 0.423 4 E N 5.249 125.574 120.200 0.208 0.000 2.260 4 E HA 0.315 4.656 4.350 -0.014 0.000 0.266 4 E C -1.415 175.219 176.600 0.056 0.000 0.887 4 E CA -0.806 55.665 56.400 0.117 0.000 0.777 4 E CB 1.241 30.971 29.700 0.051 0.000 1.205 4 E HN 0.576 nan 8.360 nan 0.000 0.414 5 N N 4.526 123.189 118.700 -0.061 0.000 2.452 5 N HA 0.075 4.806 4.740 -0.014 0.000 0.266 5 N C 0.255 175.572 175.510 -0.320 0.000 1.175 5 N CA 0.298 53.051 53.050 -0.496 0.000 0.945 5 N CB 0.707 38.962 38.487 -0.387 0.000 1.063 5 N HN 0.641 nan 8.380 nan 0.000 0.472 6 L N 1.265 122.267 121.223 -0.370 0.000 2.357 6 L HA 0.198 4.530 4.340 -0.014 0.000 0.211 6 L C 0.515 177.284 176.870 -0.168 0.000 1.075 6 L CA 0.223 54.941 54.840 -0.203 0.000 0.830 6 L CB -0.184 41.779 42.059 -0.159 0.000 0.996 6 L HN 0.653 nan 8.230 nan 0.000 0.467 7 S N -2.018 113.549 115.700 -0.222 0.000 2.565 7 S HA 0.571 5.032 4.470 -0.014 0.000 0.269 7 S C -0.746 173.778 174.600 -0.126 0.000 1.153 7 S CA -0.627 57.503 58.200 -0.117 0.000 0.835 7 S CB 2.285 65.460 63.200 -0.042 0.000 1.122 7 S HN -0.085 nan 8.310 nan 0.000 0.462 8 S N 1.454 117.157 115.700 0.006 0.000 2.653 8 S HA 0.488 4.950 4.470 -0.014 0.000 0.268 8 S C -2.079 172.698 174.600 0.295 0.000 1.153 8 S CA -0.659 57.610 58.200 0.115 0.000 1.036 8 S CB 0.056 63.270 63.200 0.023 0.000 1.103 8 S HN 0.709 nan 8.310 nan 0.000 0.466 9 N N 3.642 122.577 118.700 0.390 0.000 2.399 9 N HA 0.256 4.987 4.740 -0.014 0.000 0.280 9 N C -0.935 174.697 175.510 0.204 0.000 1.008 9 N CA -0.711 52.517 53.050 0.298 0.000 0.894 9 N CB 1.972 40.607 38.487 0.246 0.000 1.273 9 N HN 0.584 nan 8.380 nan 0.000 0.486 10 K N 0.815 121.153 120.400 -0.103 0.000 2.401 10 K HA 0.137 4.448 4.320 -0.014 0.000 0.278 10 K C -0.447 175.968 176.600 -0.309 0.000 1.018 10 K CA 0.203 56.070 56.287 -0.701 0.000 0.981 10 K CB 0.465 32.459 32.500 -0.844 0.000 0.933 10 K HN 0.485 nan 8.250 nan 0.000 0.477 11 S N 4.278 119.835 115.700 -0.238 0.000 2.706 11 S HA 0.313 4.774 4.470 -0.014 0.000 0.270 11 S C -0.867 173.853 174.600 0.200 0.000 1.163 11 S CA -0.672 57.539 58.200 0.019 0.000 1.042 11 S CB 0.000 63.330 63.200 0.216 0.000 1.079 11 S HN 0.679 nan 8.310 nan 0.000 0.474 12 F N 3.101 123.001 119.950 -0.083 0.000 3.004 12 F HA -0.212 4.306 4.527 -0.016 0.000 0.264 12 F C 1.625 177.403 175.800 -0.036 0.000 0.979 12 F CA 1.460 59.429 58.000 -0.053 0.000 0.896 12 F CB -1.370 37.605 39.000 -0.042 0.000 0.813 12 F HN 1.265 nan 8.300 nan 0.000 0.804 13 G N -1.319 107.454 108.800 -0.045 0.000 2.184 13 G HA2 -0.096 3.855 3.960 -0.014 0.000 0.264 13 G HA3 -0.096 3.855 3.960 -0.014 0.000 0.264 13 G C 0.762 175.578 174.900 -0.141 0.000 0.975 13 G CA 0.213 45.263 45.100 -0.084 0.000 0.642 13 G HN 1.346 nan 8.290 nan 0.000 0.536 14 G N -1.601 107.117 108.800 -0.137 0.000 3.119 14 G HA2 0.609 4.560 3.960 -0.014 0.000 0.206 14 G HA3 0.609 4.560 3.960 -0.014 0.000 0.206 14 G C -1.148 173.401 174.900 -0.584 0.000 1.313 14 G CA -0.760 44.196 45.100 -0.239 0.000 1.010 14 G HN 0.446 nan 8.290 nan 0.000 0.578 15 W N -0.409 120.841 121.300 -0.085 0.000 2.900 15 W HA 0.417 5.078 4.660 0.001 0.000 0.336 15 W C -0.544 176.052 176.519 0.129 0.000 1.064 15 W CA -0.756 56.617 57.345 0.047 0.000 1.237 15 W CB 1.470 30.929 29.460 -0.000 0.000 1.391 15 W HN 0.535 nan 8.180 nan 0.000 0.468 16 H N 3.953 123.259 119.070 0.393 0.000 2.552 16 H HA 0.481 5.029 4.556 -0.013 0.000 0.311 16 H C -0.980 174.502 175.328 0.257 0.000 1.071 16 H CA -0.028 56.221 56.048 0.336 0.000 1.307 16 H CB 0.847 30.763 29.762 0.257 0.000 1.416 16 H HN 0.495 nan 8.280 nan 0.000 0.464 17 K N 4.732 124.924 120.400 -0.348 0.000 2.427 17 K HA 0.258 4.569 4.320 -0.014 0.000 0.252 17 K C -0.689 175.646 176.600 -0.441 0.000 0.931 17 K CA -0.787 55.301 56.287 -0.332 0.000 0.793 17 K CB 2.864 35.341 32.500 -0.038 0.000 1.211 17 K HN 0.615 nan 8.250 nan 0.000 0.426 18 Q N 1.690 121.203 119.800 -0.478 0.000 2.245 18 Q HA 0.413 4.744 4.340 -0.014 0.000 0.256 18 Q C -1.214 174.423 176.000 -0.605 0.000 0.942 18 Q CA -0.671 54.916 55.803 -0.360 0.000 0.896 18 Q CB 1.368 29.996 28.738 -0.184 0.000 1.272 18 Q HN 0.441 nan 8.270 nan 0.000 0.442 19 Y N -0.433 119.602 120.300 -0.443 0.000 2.545 19 Y HA 0.440 4.979 4.550 -0.020 0.000 0.348 19 Y C -0.081 175.633 175.900 -0.310 0.000 1.002 19 Y CA -0.679 57.144 58.100 -0.463 0.000 1.039 19 Y CB 2.541 40.479 38.460 -0.870 0.000 1.271 19 Y HN 0.523 nan 8.280 nan 0.000 0.467 20 S N 0.918 116.651 115.700 0.055 0.000 2.607 20 S HA 0.771 5.232 4.470 -0.014 0.000 0.303 20 S C -1.536 173.246 174.600 0.303 0.000 1.086 20 S CA -0.382 57.898 58.200 0.135 0.000 0.995 20 S CB 0.717 63.951 63.200 0.057 0.000 1.084 20 S HN 0.850 nan 8.310 nan 0.000 0.507 21 H N -1.368 117.798 119.070 0.159 0.000 3.037 21 H HA 0.562 5.109 4.556 -0.014 0.000 0.336 21 H C -1.759 173.647 175.328 0.130 0.000 1.323 21 H CA -1.120 55.031 56.048 0.172 0.000 1.159 21 H CB 0.261 30.186 29.762 0.271 0.000 1.882 21 H HN 0.362 nan 8.280 nan 0.000 0.535 22 V N 2.514 122.418 119.914 -0.017 0.000 2.405 22 V HA 0.165 4.277 4.120 -0.014 0.000 0.264 22 V C 0.608 176.635 176.094 -0.113 0.000 1.048 22 V CA 0.111 62.357 62.300 -0.091 0.000 0.966 22 V CB 0.571 32.399 31.823 0.008 0.000 1.015 22 V HN 0.784 nan 8.190 nan 0.000 0.477 23 S N 3.881 119.431 115.700 -0.249 0.000 2.523 23 S HA 0.119 4.580 4.470 -0.014 0.000 0.275 23 S C 1.289 175.931 174.600 0.070 0.000 1.281 23 S CA -0.148 58.022 58.200 -0.051 0.000 1.050 23 S CB 0.450 63.578 63.200 -0.119 0.000 0.937 23 S HN 0.944 nan 8.310 nan 0.000 0.492 24 N N 3.461 122.248 118.700 0.145 0.000 2.250 24 N HA -0.139 4.593 4.740 -0.014 0.000 0.181 24 N C 1.547 177.120 175.510 0.105 0.000 1.017 24 N CA 1.860 54.976 53.050 0.109 0.000 0.866 24 N CB -0.554 37.995 38.487 0.103 0.000 0.985 24 N HN 0.655 nan 8.380 nan 0.000 0.429 25 T N -1.637 113.006 114.554 0.148 0.000 2.942 25 T HA 0.079 4.420 4.350 -0.014 0.000 0.265 25 T C 1.696 176.462 174.700 0.109 0.000 1.062 25 T CA 0.741 62.925 62.100 0.140 0.000 1.139 25 T CB -0.377 68.607 68.868 0.193 0.000 0.883 25 T HN 0.207 nan 8.240 nan 0.000 0.468 26 L N 0.483 121.757 121.223 0.085 0.000 2.554 26 L HA 0.299 4.630 4.340 -0.014 0.000 0.225 26 L C 0.204 177.154 176.870 0.133 0.000 1.104 26 L CA -0.185 54.676 54.840 0.036 0.000 0.866 26 L CB -0.543 41.446 42.059 -0.116 0.000 1.047 26 L HN 0.241 nan 8.230 nan 0.000 0.468 27 N N 1.308 120.069 118.700 0.101 0.000 2.696 27 N HA -0.176 4.556 4.740 -0.014 0.000 0.256 27 N C -0.474 175.134 175.510 0.163 0.000 1.031 27 N CA 1.083 54.213 53.050 0.134 0.000 0.730 27 N CB -1.519 37.039 38.487 0.118 0.000 0.894 27 N HN 0.593 nan 8.380 nan 0.000 0.544 28 C N -4.417 114.882 119.300 -0.001 0.000 3.165 28 C HA 0.782 5.233 4.460 -0.014 0.000 0.345 28 C C 0.647 175.543 174.990 -0.156 0.000 1.367 28 C CA -0.585 58.364 59.018 -0.115 0.000 1.205 28 C CB 0.876 28.448 27.740 -0.280 0.000 1.447 28 C HN 0.575 nan 8.230 nan 0.000 0.451 32 F N -0.429 119.695 119.950 0.290 0.000 2.631 32 F HA 0.931 5.448 4.527 -0.017 0.000 0.308 32 F C -1.363 174.594 175.800 0.261 0.000 1.097 32 F CA -1.119 57.051 58.000 0.283 0.000 0.952 32 F CB 1.663 40.852 39.000 0.316 0.000 1.307 32 F HN 0.609 nan 8.300 nan 0.000 0.450 33 A N 3.079 126.133 122.820 0.390 0.000 2.337 33 A HA 0.865 5.176 4.320 -0.014 0.000 0.331 33 A C -1.465 176.329 177.584 0.349 0.000 1.137 33 A CA -0.918 51.272 52.037 0.255 0.000 0.807 33 A CB 1.383 20.554 19.000 0.284 0.000 1.250 33 A HN 1.093 nan 8.150 nan 0.000 0.468 34 I N 0.409 121.102 120.570 0.205 0.000 2.647 34 I HA 0.566 4.727 4.170 -0.014 0.000 0.295 34 I C -1.931 174.279 176.117 0.155 0.000 1.078 34 I CA -0.846 60.521 61.300 0.111 0.000 1.048 34 I CB 1.955 39.853 38.000 -0.171 0.000 1.239 34 I HN 0.719 nan 8.210 nan 0.000 0.421 35 Y N 7.567 127.902 120.300 0.059 0.000 2.334 35 Y HA 0.617 5.161 4.550 -0.011 0.000 0.336 35 Y C -1.627 174.294 175.900 0.035 0.000 0.960 35 Y CA -0.764 57.396 58.100 0.100 0.000 1.164 35 Y CB 1.149 39.682 38.460 0.123 0.000 1.155 35 Y HN 0.404 nan 8.280 nan 0.000 0.478 36 L N 9.617 130.459 121.223 -0.635 0.000 2.282 36 L HA 0.517 4.848 4.340 -0.014 0.000 0.288 36 L C -2.106 174.293 176.870 -0.786 0.000 1.033 36 L CA -1.983 52.558 54.840 -0.499 0.000 0.807 36 L CB 1.368 43.335 42.059 -0.153 0.000 1.209 36 L HN 0.527 nan 8.230 nan 0.000 0.423 37 P HA 0.214 nan 4.420 nan 0.000 0.276 37 P C -2.376 174.890 177.300 -0.057 0.000 1.261 37 P CA -1.644 61.338 63.100 -0.198 0.000 0.800 37 P CB 0.441 32.158 31.700 0.028 0.000 1.066 38 P HA -0.188 nan 4.420 nan 0.000 0.216 38 P C 1.595 178.929 177.300 0.055 0.000 1.150 38 P CA 1.778 64.909 63.100 0.053 0.000 0.843 38 P CB -0.197 31.541 31.700 0.063 0.000 0.787 39 Q N -0.389 119.437 119.800 0.043 0.000 2.181 39 Q HA -0.126 4.205 4.340 -0.014 0.000 0.205 39 Q C 2.200 178.224 176.000 0.041 0.000 0.980 39 Q CA 1.895 57.722 55.803 0.040 0.000 0.862 39 Q CB -1.397 27.361 28.738 0.034 0.000 0.905 39 Q HN 0.218 nan 8.270 nan 0.000 0.429 40 A N 0.308 123.152 122.820 0.039 0.000 2.125 40 A HA -0.128 4.184 4.320 -0.014 0.000 0.219 40 A C 2.046 179.673 177.584 0.071 0.000 1.156 40 A CA 1.455 53.521 52.037 0.049 0.000 0.671 40 A CB -0.511 18.512 19.000 0.038 0.000 0.794 40 A HN 0.397 nan 8.150 nan 0.000 0.459 41 S N -0.969 114.785 115.700 0.089 0.000 2.575 41 S HA -0.032 4.430 4.470 -0.014 0.000 0.215 41 S C 1.497 176.139 174.600 0.070 0.000 0.966 41 S CA 1.135 59.396 58.200 0.101 0.000 0.911 41 S CB -0.627 62.668 63.200 0.159 0.000 0.780 41 S HN 0.694 nan 8.310 nan 0.000 0.514 42 T N -3.768 110.819 114.554 0.055 0.000 3.022 42 T HA 0.536 4.877 4.350 -0.014 0.000 0.250 42 T C 1.583 176.302 174.700 0.032 0.000 1.060 42 T CA 0.789 62.914 62.100 0.042 0.000 1.013 42 T CB 0.127 69.018 68.868 0.038 0.000 0.982 42 T HN 1.081 nan 8.240 nan 0.000 0.508 43 G N 1.207 110.025 108.800 0.031 0.000 2.253 43 G HA2 0.038 3.989 3.960 -0.014 0.000 0.209 43 G HA3 0.038 3.989 3.960 -0.014 0.000 0.209 43 G C 0.383 175.297 174.900 0.022 0.000 0.997 43 G CA -0.177 44.936 45.100 0.023 0.000 0.640 43 G HN 1.098 nan 8.290 nan 0.000 0.496 44 A N 0.536 123.371 122.820 0.025 0.000 2.445 44 A HA 0.601 4.912 4.320 -0.014 0.000 0.242 44 A C 0.494 178.093 177.584 0.024 0.000 1.075 44 A CA 0.666 52.717 52.037 0.023 0.000 0.777 44 A CB 0.273 19.288 19.000 0.024 0.000 1.013 44 A HN 0.437 nan 8.150 nan 0.000 0.493 45 K N 0.325 120.737 120.400 0.020 0.000 2.130 45 K HA 0.522 4.833 4.320 -0.014 0.000 0.268 45 K C -0.386 176.226 176.600 0.019 0.000 0.983 45 K CA -0.535 55.765 56.287 0.021 0.000 0.893 45 K CB 1.698 34.209 32.500 0.017 0.000 1.066 45 K HN 0.632 nan 8.250 nan 0.000 0.450 46 V N -0.267 119.658 119.914 0.018 0.000 2.864 46 V HA 0.642 4.753 4.120 -0.014 0.000 0.314 46 V C -2.603 173.496 176.094 0.008 0.000 1.073 46 V CA -2.646 59.662 62.300 0.014 0.000 0.956 46 V CB 1.650 33.479 31.823 0.010 0.000 1.023 46 V HN 0.640 nan 8.190 nan 0.000 0.435 47 P HA 0.401 nan 4.420 nan 0.000 0.276 47 P C -0.938 176.351 177.300 -0.019 0.000 1.261 47 P CA -0.343 62.763 63.100 0.009 0.000 0.800 47 P CB 1.528 33.246 31.700 0.029 0.000 1.066 48 V N 1.617 121.505 119.914 -0.044 0.000 2.487 48 V HA 0.248 4.359 4.120 -0.014 0.000 0.298 48 V C 0.105 176.102 176.094 -0.162 0.000 1.028 48 V CA -0.791 61.407 62.300 -0.169 0.000 0.860 48 V CB 1.472 33.092 31.823 -0.338 0.000 0.991 48 V HN 0.389 nan 8.190 nan 0.000 0.427 49 L N 5.928 127.048 121.223 -0.173 0.000 2.257 49 L HA 0.533 4.865 4.340 -0.014 0.000 0.290 49 L C -0.878 175.848 176.870 -0.239 0.000 1.044 49 L CA 0.094 54.852 54.840 -0.137 0.000 0.810 49 L CB 0.468 42.493 42.059 -0.056 0.000 1.193 49 L HN 0.544 nan 8.230 nan 0.000 0.425 50 Y N 4.992 125.290 120.300 -0.002 0.000 2.336 50 Y HA 0.228 4.770 4.550 -0.015 0.000 0.335 50 Y C -0.223 175.661 175.900 -0.028 0.000 1.046 50 Y CA 0.157 58.248 58.100 -0.014 0.000 1.198 50 Y CB 0.760 39.202 38.460 -0.029 0.000 1.182 50 Y HN 0.605 nan 8.280 nan 0.000 0.502 51 W N 7.219 128.442 121.300 -0.129 0.000 2.532 51 W HA 0.594 5.245 4.660 -0.015 0.000 0.321 51 W C -2.222 174.195 176.519 -0.171 0.000 1.037 51 W CA -1.132 56.046 57.345 -0.277 0.000 1.220 51 W CB 1.062 30.077 29.460 -0.742 0.000 1.361 51 W HN 0.433 nan 8.180 nan 0.000 0.468 52 L N 5.904 126.543 121.223 -0.973 0.000 2.313 52 L HA 0.345 4.676 4.340 -0.014 0.000 0.283 52 L C 0.509 176.931 176.870 -0.746 0.000 1.013 52 L CA -0.483 53.957 54.840 -0.666 0.000 0.816 52 L CB 1.886 43.431 42.059 -0.856 0.000 1.236 52 L HN 0.273 nan 8.230 nan 0.000 0.419 53 S N 0.693 116.322 115.700 -0.118 0.000 2.730 53 S HA 0.680 5.141 4.470 -0.014 0.000 0.284 53 S C 0.345 175.045 174.600 0.166 0.000 1.153 53 S CA -0.420 57.883 58.200 0.170 0.000 0.995 53 S CB 1.846 65.296 63.200 0.418 0.000 1.058 53 S HN 0.749 nan 8.310 nan 0.000 0.552 54 G N -0.272 108.660 108.800 0.220 0.000 2.568 54 G HA2 0.568 4.520 3.960 -0.014 0.000 0.293 54 G HA3 0.568 4.520 3.960 -0.014 0.000 0.293 54 G C -0.598 174.290 174.900 -0.020 0.000 1.347 54 G CA -0.982 44.142 45.100 0.040 0.000 1.039 54 G HN 0.610 nan 8.290 nan 0.000 0.523 55 L N 0.811 121.916 121.223 -0.196 0.000 2.559 55 L HA 0.066 4.397 4.340 -0.014 0.000 0.282 55 L C 1.857 178.717 176.870 -0.018 0.000 1.232 55 L CA 1.597 56.312 54.840 -0.208 0.000 0.885 55 L CB 0.509 42.323 42.059 -0.409 0.000 1.131 55 L HN 1.156 nan 8.230 nan 0.000 0.498 56 T N -0.916 113.646 114.554 0.013 0.000 7.776 56 T HA -0.240 4.101 4.350 -0.014 0.000 0.302 56 T C 0.361 175.110 174.700 0.081 0.000 2.093 56 T CA 0.635 62.778 62.100 0.071 0.000 3.360 56 T CB -2.061 66.871 68.868 0.108 0.000 1.793 56 T HN 0.558 nan 8.240 nan 0.000 1.076 57 C N 3.497 122.857 119.300 0.099 0.000 2.604 57 C HA 0.742 5.194 4.460 -0.014 0.000 0.396 57 C C 1.758 176.814 174.990 0.110 0.000 1.282 57 C CA 0.054 59.148 59.018 0.126 0.000 2.292 57 C CB 0.963 28.828 27.740 0.208 0.000 2.633 57 C HN 0.961 nan 8.230 nan 0.000 0.620 58 S N 1.007 116.768 115.700 0.103 0.000 2.690 58 S HA 0.297 4.758 4.470 -0.014 0.000 0.285 58 S C 0.635 175.329 174.600 0.156 0.000 1.135 58 S CA 0.014 58.278 58.200 0.106 0.000 1.020 58 S CB 0.561 63.807 63.200 0.077 0.000 1.159 58 S HN 0.793 nan 8.310 nan 0.000 0.534 59 D N -0.767 119.733 120.400 0.167 0.000 2.352 59 D HA 0.037 4.668 4.640 -0.014 0.000 0.232 59 D C 0.852 177.280 176.300 0.213 0.000 1.055 59 D CA 0.402 54.537 54.000 0.224 0.000 0.891 59 D CB -0.124 40.824 40.800 0.247 0.000 0.897 59 D HN 0.475 nan 8.370 nan 0.000 0.529 60 E N -0.193 120.092 120.200 0.142 0.000 2.447 60 E HA 0.058 4.400 4.350 -0.014 0.000 0.204 60 E C 1.088 177.680 176.600 -0.013 0.000 0.977 60 E CA 0.055 56.508 56.400 0.090 0.000 0.950 60 E CB 0.070 29.802 29.700 0.055 0.000 0.975 60 E HN 0.289 nan 8.360 nan 0.000 0.496 61 N N 0.788 119.468 118.700 -0.033 0.000 2.043 61 N HA -0.120 4.611 4.740 -0.014 0.000 0.193 61 N C 0.936 176.178 175.510 -0.448 0.000 1.037 61 N CA 0.651 53.545 53.050 -0.260 0.000 0.851 61 N CB -0.318 38.007 38.487 -0.271 0.000 1.027 61 N HN 0.099 nan 8.380 nan 0.000 0.422 65 K N 0.367 120.493 120.400 -0.456 0.000 2.387 65 K HA 0.341 4.652 4.320 -0.014 0.000 0.197 65 K C 1.699 178.044 176.600 -0.426 0.000 1.127 65 K CA 0.747 56.767 56.287 -0.444 0.000 0.950 65 K CB 0.511 32.689 32.500 -0.537 0.000 1.017 65 K HN 0.107 nan 8.250 nan 0.000 0.519 66 A N 1.165 123.629 122.820 -0.594 0.000 2.067 66 A HA 0.072 4.384 4.320 -0.014 0.000 0.219 66 A C 1.488 178.690 177.584 -0.637 0.000 1.158 66 A CA 1.133 52.739 52.037 -0.718 0.000 0.661 66 A CB -0.844 17.274 19.000 -1.470 0.000 0.801 66 A HN 0.388 nan 8.150 nan 0.000 0.452 67 G N -1.677 106.785 108.800 -0.564 0.000 2.273 67 G HA2 -0.047 3.904 3.960 -0.014 0.000 0.280 67 G HA3 -0.047 3.904 3.960 -0.014 0.000 0.280 67 G C 0.833 175.430 174.900 -0.505 0.000 1.047 67 G CA 0.735 45.570 45.100 -0.442 0.000 0.869 67 G HN 1.422 nan 8.290 nan 0.000 0.502 68 A N -1.218 121.229 122.820 -0.622 0.000 2.123 68 A HA 0.284 4.595 4.320 -0.014 0.000 0.214 68 A C 2.157 179.436 177.584 -0.509 0.000 1.152 68 A CA 1.828 53.571 52.037 -0.490 0.000 0.728 68 A CB -0.073 18.670 19.000 -0.428 0.000 0.814 68 A HN 0.526 nan 8.150 nan 0.000 0.464 69 Q N -0.221 119.159 119.800 -0.699 0.000 2.124 69 Q HA -0.111 4.220 4.340 -0.014 0.000 0.202 69 Q C 2.140 177.532 176.000 -1.012 0.000 0.977 69 Q CA 1.670 56.886 55.803 -0.979 0.000 0.850 69 Q CB -0.303 27.863 28.738 -0.953 0.000 0.901 69 Q HN 0.689 nan 8.270 nan 0.000 0.429 70 R N -0.075 119.613 120.500 -1.354 0.000 2.097 70 R HA -0.196 4.136 4.340 -0.014 0.000 0.236 70 R C 1.838 177.823 176.300 -0.525 0.000 1.135 70 R CA 1.570 56.894 56.100 -1.293 0.000 0.934 70 R CB -0.355 29.409 30.300 -0.894 0.000 0.846 70 R HN 0.263 nan 8.270 nan 0.000 0.431 71 L N 0.214 121.222 121.223 -0.359 0.000 2.179 71 L HA 0.087 4.419 4.340 -0.014 0.000 0.208 71 L C 2.266 179.087 176.870 -0.082 0.000 1.096 71 L CA 1.645 56.387 54.840 -0.164 0.000 0.779 71 L CB -0.406 41.590 42.059 -0.106 0.000 0.922 71 L HN 0.286 nan 8.230 nan 0.000 0.443 72 A N -0.498 122.266 122.820 -0.095 0.000 1.908 72 A HA -0.210 4.101 4.320 -0.014 0.000 0.218 72 A C 2.447 180.108 177.584 0.128 0.000 1.181 72 A CA 1.915 53.984 52.037 0.055 0.000 0.627 72 A CB -1.023 18.048 19.000 0.119 0.000 0.818 72 A HN 0.472 nan 8.150 nan 0.000 0.445 73 A N 0.560 123.443 122.820 0.106 0.000 1.898 73 A HA -0.159 4.152 4.320 -0.014 0.000 0.216 73 A C 1.949 179.580 177.584 0.078 0.000 1.181 73 A CA 1.609 53.743 52.037 0.162 0.000 0.620 73 A CB -0.508 18.602 19.000 0.183 0.000 0.819 73 A HN 0.704 nan 8.150 nan 0.000 0.442 74 E N 0.144 120.359 120.200 0.025 0.000 2.208 74 E HA -0.057 4.285 4.350 -0.014 0.000 0.193 74 E C 1.652 178.269 176.600 0.029 0.000 0.988 74 E CA 0.864 57.279 56.400 0.023 0.000 0.828 74 E CB -0.350 29.352 29.700 0.005 0.000 0.763 74 E HN 0.638 nan 8.360 nan 0.000 0.478 75 L N 0.253 121.497 121.223 0.034 0.000 2.477 75 L HA 0.211 4.543 4.340 -0.014 0.000 0.220 75 L C 1.152 178.051 176.870 0.049 0.000 1.106 75 L CA 0.392 55.256 54.840 0.041 0.000 0.851 75 L CB -0.064 42.025 42.059 0.050 0.000 0.994 75 L HN 0.271 nan 8.230 nan 0.000 0.462 76 G N 1.735 110.571 108.800 0.060 0.000 2.289 76 G HA2 -0.259 3.692 3.960 -0.014 0.000 0.280 76 G HA3 -0.259 3.692 3.960 -0.014 0.000 0.280 76 G C -0.208 174.725 174.900 0.055 0.000 1.089 76 G CA -0.157 44.976 45.100 0.055 0.000 0.939 76 G HN 0.270 nan 8.290 nan 0.000 0.499 77 I N 0.537 121.155 120.570 0.080 0.000 2.433 77 I HA 0.649 4.810 4.170 -0.014 0.000 0.292 77 I C 0.711 176.880 176.117 0.086 0.000 1.001 77 I CA -0.791 60.554 61.300 0.074 0.000 1.119 77 I CB 1.955 40.012 38.000 0.095 0.000 1.289 77 I HN 0.348 nan 8.210 nan 0.000 0.438 78 A N 7.528 130.358 122.820 0.016 0.000 2.316 78 A HA 0.786 5.097 4.320 -0.014 0.000 0.284 78 A C -0.452 177.120 177.584 -0.020 0.000 1.115 78 A CA -0.289 51.735 52.037 -0.022 0.000 0.812 78 A CB 0.396 19.329 19.000 -0.111 0.000 1.064 78 A HN 0.673 nan 8.150 nan 0.000 0.489 79 I N 2.079 122.677 120.570 0.046 0.000 2.436 79 I HA 0.381 4.542 4.170 -0.014 0.000 0.289 79 I C -0.944 175.162 176.117 -0.019 0.000 1.010 79 I CA -0.757 60.559 61.300 0.025 0.000 1.098 79 I CB 2.046 40.154 38.000 0.180 0.000 1.266 79 I HN 0.270 nan 8.210 nan 0.000 0.434 80 V N 5.175 124.999 119.914 -0.150 0.000 2.448 80 V HA 0.648 4.759 4.120 -0.014 0.000 0.295 80 V C 0.048 176.203 176.094 0.102 0.000 1.025 80 V CA -0.483 61.782 62.300 -0.058 0.000 0.859 80 V CB 1.707 33.381 31.823 -0.248 0.000 0.988 80 V HN 0.827 nan 8.190 nan 0.000 0.431 81 A N 8.045 131.008 122.820 0.239 0.000 2.431 81 A HA 0.795 5.106 4.320 -0.014 0.000 0.318 81 A C -2.503 175.306 177.584 0.376 0.000 1.330 81 A CA -1.588 50.629 52.037 0.300 0.000 0.804 81 A CB 0.793 19.979 19.000 0.309 0.000 1.135 81 A HN 0.572 nan 8.150 nan 0.000 0.483 82 P HA 0.124 nan 4.420 nan 0.000 0.274 82 P C -0.486 177.026 177.300 0.353 0.000 1.246 82 P CA -0.143 63.221 63.100 0.441 0.000 0.795 82 P CB 0.873 32.855 31.700 0.470 0.000 1.006 83 D N -0.387 120.193 120.400 0.301 0.000 2.369 83 D HA 0.020 4.651 4.640 -0.014 0.000 0.241 83 D C 1.150 177.545 176.300 0.159 0.000 1.271 83 D CA 0.428 54.542 54.000 0.189 0.000 0.942 83 D CB 0.472 41.336 40.800 0.106 0.000 1.129 83 D HN 0.329 nan 8.370 nan 0.000 0.476 84 T N -2.610 111.993 114.554 0.081 0.000 3.086 84 T HA 0.227 4.569 4.350 -0.014 0.000 0.250 84 T C 0.588 175.194 174.700 -0.157 0.000 1.074 84 T CA 0.211 62.303 62.100 -0.013 0.000 0.988 84 T CB -0.215 68.651 68.868 -0.002 0.000 0.988 84 T HN 0.364 nan 8.240 nan 0.000 0.530 85 S N 0.053 115.677 115.700 -0.126 0.000 2.615 85 S HA 0.557 5.018 4.470 -0.014 0.000 0.268 85 S C -3.452 170.988 174.600 -0.266 0.000 1.146 85 S CA -1.414 56.653 58.200 -0.222 0.000 0.818 85 S CB 0.956 64.087 63.200 -0.115 0.000 1.111 85 S HN 0.027 nan 8.310 nan 0.000 0.465 86 P HA 0.319 nan 4.420 nan 0.000 0.268 86 P C -0.925 176.231 177.300 -0.240 0.000 1.208 86 P CA -0.201 62.673 63.100 -0.377 0.000 0.777 86 P CB 0.260 31.657 31.700 -0.506 0.000 0.875 87 R N 0.433 120.831 120.500 -0.170 0.000 2.867 87 R HA 0.756 5.088 4.340 -0.014 0.000 0.268 87 R C 0.213 176.460 176.300 -0.089 0.000 1.014 87 R CA -0.273 55.775 56.100 -0.086 0.000 0.946 87 R CB 1.988 32.256 30.300 -0.053 0.000 1.208 87 R HN 0.907 nan 8.270 nan 0.000 0.477 88 G N 1.220 109.993 108.800 -0.045 0.000 2.434 88 G HA2 -0.155 3.796 3.960 -0.014 0.000 0.671 88 G HA3 -0.155 3.796 3.960 -0.014 0.000 0.671 88 G C -1.409 173.471 174.900 -0.033 0.000 1.280 88 G CA -0.902 44.172 45.100 -0.045 0.000 0.975 88 G HN 0.402 nan 8.290 nan 0.000 0.510 89 E N -0.000 120.180 120.200 -0.032 0.000 2.313 89 E HA 0.530 4.872 4.350 -0.014 0.000 0.276 89 E C 1.100 177.669 176.600 -0.052 0.000 1.031 89 E CA 1.369 57.752 56.400 -0.027 0.000 0.857 89 E CB 1.152 30.842 29.700 -0.016 0.000 1.040 89 E HN 2.117 nan 8.360 nan 0.000 0.408 90 G N 1.540 110.312 108.800 -0.046 0.000 2.307 90 G HA2 -0.217 3.734 3.960 -0.014 0.000 0.210 90 G HA3 -0.217 3.734 3.960 -0.014 0.000 0.210 90 G C -0.143 174.696 174.900 -0.102 0.000 1.005 90 G CA -0.094 44.966 45.100 -0.067 0.000 0.634 90 G HN 0.432 nan 8.290 nan 0.000 0.496 91 V N 2.133 121.985 119.914 -0.103 0.000 2.435 91 V HA 0.796 4.908 4.120 -0.014 0.000 0.290 91 V C 0.953 177.111 176.094 0.107 0.000 1.030 91 V CA -0.383 61.886 62.300 -0.051 0.000 0.881 91 V CB 1.292 33.031 31.823 -0.139 0.000 0.983 91 V HN 1.178 nan 8.190 nan 0.000 0.445 92 A N 3.482 126.424 122.820 0.203 0.000 2.466 92 A HA 0.467 4.778 4.320 -0.014 0.000 0.238 92 A C -0.109 177.652 177.584 0.294 0.000 1.074 92 A CA 0.417 52.497 52.037 0.071 0.000 0.774 92 A CB 0.218 19.042 19.000 -0.294 0.000 1.015 92 A HN 0.877 nan 8.150 nan 0.000 0.498 93 D N -1.128 119.389 120.400 0.195 0.000 2.615 93 D HA 0.545 5.176 4.640 -0.014 0.000 0.267 93 D C -1.790 174.714 176.300 0.339 0.000 1.236 93 D CA -0.295 53.912 54.000 0.345 0.000 0.839 93 D CB 1.980 42.905 40.800 0.209 0.000 1.380 93 D HN 0.545 nan 8.370 nan 0.000 0.433 94 D N -0.675 119.913 120.400 0.315 0.000 2.527 94 D HA 0.346 4.977 4.640 -0.014 0.000 0.233 94 D C 0.128 176.506 176.300 0.129 0.000 1.063 94 D CA -0.291 53.840 54.000 0.217 0.000 0.880 94 D CB 1.639 42.553 40.800 0.189 0.000 1.457 94 D HN 0.150 nan 8.370 nan 0.000 0.475 95 E N 0.425 120.684 120.200 0.098 0.000 2.274 95 E HA 0.175 4.516 4.350 -0.014 0.000 0.194 95 E C 0.794 177.448 176.600 0.090 0.000 0.996 95 E CA 0.301 56.752 56.400 0.085 0.000 0.840 95 E CB 0.106 29.850 29.700 0.072 0.000 0.772 95 E HN 0.405 nan 8.360 nan 0.000 0.491 96 G N -0.136 108.704 108.800 0.067 0.000 2.467 96 G HA2 0.091 4.042 3.960 -0.014 0.000 0.257 96 G HA3 0.091 4.042 3.960 -0.014 0.000 0.257 96 G C 0.307 175.227 174.900 0.034 0.000 1.227 96 G CA -0.251 44.884 45.100 0.058 0.000 0.835 96 G HN 0.310 nan 8.290 nan 0.000 0.556 97 Y N 0.081 120.386 120.300 0.010 0.000 2.497 97 Y HA -0.046 4.495 4.550 -0.015 0.000 0.292 97 Y C 1.518 177.376 175.900 -0.070 0.000 1.137 97 Y CA 1.024 59.115 58.100 -0.015 0.000 1.285 97 Y CB -0.026 38.429 38.460 -0.008 0.000 0.991 97 Y HN 0.418 nan 8.280 nan 0.000 0.556 98 D N -0.234 119.611 120.400 -0.925 0.000 2.340 98 D HA 0.209 4.841 4.640 -0.014 0.000 0.217 98 D C -0.195 175.852 176.300 -0.421 0.000 1.081 98 D CA 0.117 53.606 54.000 -0.852 0.000 0.842 98 D CB 0.234 40.410 40.800 -1.040 0.000 0.934 98 D HN 0.372 nan 8.370 nan 0.000 0.511 99 L N -0.848 120.196 121.223 -0.300 0.000 2.518 99 L HA 0.597 4.928 4.340 -0.014 0.000 0.257 99 L C 0.731 177.515 176.870 -0.143 0.000 0.980 99 L CA 0.629 55.282 54.840 -0.312 0.000 0.837 99 L CB 1.689 43.514 42.059 -0.390 0.000 1.410 99 L HN 0.220 nan 8.230 nan 0.000 0.410 100 G N 2.415 111.092 108.800 -0.204 0.000 2.536 100 G HA2 -0.252 3.699 3.960 -0.014 0.000 0.280 100 G HA3 -0.252 3.699 3.960 -0.014 0.000 0.280 100 G C -0.312 174.779 174.900 0.320 0.000 1.152 100 G CA 0.283 45.437 45.100 0.090 0.000 0.970 100 G HN 0.813 nan 8.290 nan 0.000 0.549 101 Q N 1.444 121.435 119.800 0.318 0.000 2.337 101 Q HA 0.404 4.735 4.340 -0.014 0.000 0.270 101 Q C 1.308 177.379 176.000 0.118 0.000 1.002 101 Q CA 0.949 56.886 55.803 0.222 0.000 0.888 101 Q CB 0.707 29.546 28.738 0.169 0.000 1.222 101 Q HN 2.296 nan 8.270 nan 0.000 0.400 102 G N 1.461 110.302 108.800 0.068 0.000 2.162 102 G HA2 -0.261 3.691 3.960 -0.014 0.000 0.260 102 G HA3 -0.261 3.691 3.960 -0.014 0.000 0.260 102 G C 0.275 175.159 174.900 -0.027 0.000 0.976 102 G CA 0.146 45.262 45.100 0.026 0.000 0.655 102 G HN 0.842 nan 8.290 nan 0.000 0.533 103 A N -0.521 122.301 122.820 0.002 0.000 2.897 103 A HA 0.726 5.037 4.320 -0.014 0.000 0.230 103 A C 1.498 179.175 177.584 0.155 0.000 0.896 103 A CA 1.024 53.051 52.037 -0.016 0.000 1.114 103 A CB -0.089 18.902 19.000 -0.015 0.000 1.230 103 A HN 1.484 nan 8.150 nan 0.000 0.481 104 G N -1.267 107.529 108.800 -0.007 0.000 2.598 104 G HA2 0.155 4.106 3.960 -0.014 0.000 0.215 104 G HA3 0.155 4.106 3.960 -0.014 0.000 0.215 104 G C 0.685 175.621 174.900 0.060 0.000 1.131 104 G CA 0.708 45.815 45.100 0.012 0.000 0.785 104 G HN 0.715 nan 8.290 nan 0.000 0.539 105 F N -2.083 117.751 119.950 -0.194 0.000 3.079 105 F HA -0.313 4.206 4.527 -0.014 0.000 0.285 105 F C 0.656 176.585 175.800 0.215 0.000 0.819 105 F CA 0.771 58.799 58.000 0.046 0.000 1.067 105 F CB -2.251 36.833 39.000 0.140 0.000 1.263 105 F HN 0.328 nan 8.300 nan 0.000 0.458 106 Y N -3.258 117.186 120.300 0.241 0.000 3.721 106 Y HA -0.218 4.323 4.550 -0.015 0.000 0.218 106 Y C 0.811 176.861 175.900 0.251 0.000 1.188 106 Y CA 0.228 58.449 58.100 0.202 0.000 1.607 106 Y CB -2.147 36.373 38.460 0.101 0.000 1.496 106 Y HN 0.240 nan 8.280 nan 0.000 0.626 107 V N -3.113 116.873 119.914 0.121 0.000 3.267 107 V HA 0.681 4.792 4.120 -0.014 0.000 0.317 107 V C 0.365 176.450 176.094 -0.015 0.000 1.131 107 V CA -1.330 60.846 62.300 -0.207 0.000 1.031 107 V CB 2.105 33.498 31.823 -0.717 0.000 1.159 107 V HN 0.121 nan 8.190 nan 0.000 0.454 108 N N 2.016 120.713 118.700 -0.006 0.000 2.527 108 N HA 0.618 5.349 4.740 -0.014 0.000 0.236 108 N C -0.025 175.501 175.510 0.027 0.000 0.999 108 N CA 0.132 53.236 53.050 0.091 0.000 0.935 108 N CB 1.196 39.788 38.487 0.176 0.000 1.132 108 N HN 1.129 nan 8.380 nan 0.000 0.511 109 A N 1.200 124.025 122.820 0.008 0.000 2.462 109 A HA 0.283 4.594 4.320 -0.014 0.000 0.243 109 A C 1.244 178.886 177.584 0.097 0.000 1.076 109 A CA 0.072 52.132 52.037 0.038 0.000 0.773 109 A CB 0.126 19.140 19.000 0.022 0.000 1.010 109 A HN 0.664 nan 8.150 nan 0.000 0.493 110 T N -1.046 113.580 114.554 0.120 0.000 2.975 110 T HA 0.180 4.521 4.350 -0.014 0.000 0.257 110 T C 0.251 175.026 174.700 0.124 0.000 1.003 110 T CA -0.104 62.063 62.100 0.111 0.000 0.932 110 T CB 0.165 69.095 68.868 0.103 0.000 1.087 110 T HN 0.579 nan 8.240 nan 0.000 0.512 111 Q N 1.673 121.580 119.800 0.178 0.000 2.271 111 Q HA 0.729 5.061 4.340 -0.014 0.000 0.258 111 Q C -0.299 175.814 176.000 0.188 0.000 0.936 111 Q CA -0.466 55.451 55.803 0.191 0.000 0.909 111 Q CB 1.654 30.535 28.738 0.239 0.000 1.253 111 Q HN 0.472 nan 8.270 nan 0.000 0.440 112 A N 4.377 127.246 122.820 0.082 0.000 2.498 112 A HA 0.274 4.585 4.320 -0.014 0.000 0.239 112 A C -1.193 176.316 177.584 -0.124 0.000 1.068 112 A CA -0.721 51.306 52.037 -0.016 0.000 0.766 112 A CB -0.098 18.885 19.000 -0.028 0.000 1.003 112 A HN 0.564 nan 8.150 nan 0.000 0.497 113 P HA -0.003 nan 4.420 nan 0.000 0.245 113 P C 0.617 177.760 177.300 -0.261 0.000 1.206 113 P CA 0.457 63.350 63.100 -0.345 0.000 0.781 113 P CB 0.012 31.432 31.700 -0.466 0.000 0.994 114 W N 2.728 124.028 121.300 -0.001 0.000 2.374 114 W HA -0.154 4.497 4.660 -0.015 0.000 0.288 114 W C 2.219 178.769 176.519 0.052 0.000 1.218 114 W CA 0.921 58.232 57.345 -0.056 0.000 1.245 114 W CB -1.317 28.055 29.460 -0.147 0.000 1.126 114 W HN 0.082 nan 8.180 nan 0.000 0.545 115 N N 1.769 120.592 118.700 0.205 0.000 2.443 115 N HA -0.152 4.579 4.740 -0.014 0.000 0.184 115 N C 1.358 176.891 175.510 0.038 0.000 1.037 115 N CA 1.198 54.322 53.050 0.123 0.000 0.896 115 N CB -0.790 37.748 38.487 0.085 0.000 0.959 115 N HN 0.289 nan 8.380 nan 0.000 0.442 116 R N -0.623 119.858 120.500 -0.032 0.000 2.120 116 R HA -0.010 4.321 4.340 -0.014 0.000 0.234 116 R C 0.975 176.949 176.300 -0.544 0.000 1.123 116 R CA 1.352 57.278 56.100 -0.290 0.000 0.975 116 R CB -0.202 29.898 30.300 -0.334 0.000 0.866 116 R HN 0.505 nan 8.270 nan 0.000 0.446 117 H N -2.997 116.150 119.070 0.128 0.000 3.771 117 H HA 0.107 4.654 4.556 -0.014 0.000 0.260 117 H C -0.245 175.040 175.328 -0.072 0.000 1.158 117 H CA -0.158 55.898 56.048 0.013 0.000 1.170 117 H CB 0.470 30.201 29.762 -0.051 0.000 1.539 117 H HN 0.110 nan 8.280 nan 0.000 0.634 118 Y N 3.299 123.635 120.300 0.060 0.000 2.735 118 Y HA 0.146 4.688 4.550 -0.013 0.000 0.354 118 Y C 0.589 176.444 175.900 -0.075 0.000 1.288 118 Y CA -0.199 57.859 58.100 -0.069 0.000 1.836 118 Y CB 0.155 38.479 38.460 -0.226 0.000 1.920 118 Y HN 0.031 nan 8.280 nan 0.000 0.438 122 D N 0.667 121.255 120.400 0.313 0.000 2.144 122 D HA -0.162 4.470 4.640 -0.014 0.000 0.199 122 D C 1.647 177.997 176.300 0.082 0.000 0.984 122 D CA 1.923 56.026 54.000 0.172 0.000 0.834 122 D CB -0.487 40.437 40.800 0.206 0.000 0.955 122 D HN 0.483 nan 8.370 nan 0.000 0.465 123 Y N 1.529 121.849 120.300 0.034 0.000 2.081 123 Y HA -0.272 4.269 4.550 -0.015 0.000 0.280 123 Y C 2.235 178.112 175.900 -0.039 0.000 1.163 123 Y CA 1.382 59.494 58.100 0.020 0.000 1.135 123 Y CB -0.467 38.022 38.460 0.049 0.000 0.970 123 Y HN -0.176 nan 8.280 nan 0.000 0.498 124 V N -1.234 118.631 119.914 -0.081 0.000 2.379 124 V HA -0.249 3.862 4.120 -0.014 0.000 0.245 124 V C 2.278 178.157 176.094 -0.359 0.000 1.044 124 V CA 1.600 63.758 62.300 -0.237 0.000 1.036 124 V CB -0.694 31.084 31.823 -0.076 0.000 0.664 124 V HN 0.332 nan 8.190 nan 0.000 0.453 125 V N 0.552 120.256 119.914 -0.350 0.000 2.407 125 V HA -0.150 3.961 4.120 -0.014 0.000 0.245 125 V C 1.813 177.757 176.094 -0.250 0.000 1.041 125 V CA 2.374 64.477 62.300 -0.329 0.000 1.040 125 V CB -0.685 30.833 31.823 -0.508 0.000 0.671 125 V HN 0.618 nan 8.190 nan 0.000 0.455 126 N N -0.770 117.804 118.700 -0.210 0.000 2.724 126 N HA 0.004 4.735 4.740 -0.014 0.000 0.226 126 N C 1.850 177.253 175.510 -0.179 0.000 1.030 126 N CA 0.488 53.448 53.050 -0.150 0.000 1.038 126 N CB 0.040 38.489 38.487 -0.062 0.000 1.475 126 N HN 0.355 nan 8.380 nan 0.000 0.472 127 E N 0.789 120.880 120.200 -0.182 0.000 2.047 127 E HA -0.143 4.198 4.350 -0.014 0.000 0.191 127 E C 1.832 178.245 176.600 -0.312 0.000 0.987 127 E CA 0.793 57.093 56.400 -0.167 0.000 0.799 127 E CB 0.066 29.747 29.700 -0.030 0.000 0.752 127 E HN 0.125 nan 8.360 nan 0.000 0.449 128 L N 1.280 122.156 121.223 -0.579 0.000 1.994 128 L HA -0.078 4.253 4.340 -0.014 0.000 0.208 128 L C -1.122 175.524 176.870 -0.374 0.000 1.071 128 L CA 1.876 56.332 54.840 -0.640 0.000 0.745 128 L CB -0.979 40.566 42.059 -0.856 0.000 0.892 128 L HN 0.126 nan 8.230 nan 0.000 0.431 129 P HA -0.138 nan 4.420 nan 0.000 0.217 129 P C 1.292 178.522 177.300 -0.116 0.000 1.150 129 P CA 1.283 64.270 63.100 -0.190 0.000 0.832 129 P CB -0.129 31.382 31.700 -0.316 0.000 0.787 130 E N -0.283 119.825 120.200 -0.153 0.000 2.051 130 E HA -0.164 4.177 4.350 -0.014 0.000 0.192 130 E C 2.044 178.581 176.600 -0.105 0.000 0.991 130 E CA 0.853 57.188 56.400 -0.108 0.000 0.799 130 E CB -1.050 28.592 29.700 -0.098 0.000 0.748 130 E HN 0.180 nan 8.360 nan 0.000 0.449 131 L N 1.148 122.282 121.223 -0.149 0.000 1.994 131 L HA -0.168 4.163 4.340 -0.014 0.000 0.208 131 L C 2.212 179.002 176.870 -0.134 0.000 1.071 131 L CA 1.364 56.102 54.840 -0.170 0.000 0.745 131 L CB -0.470 41.424 42.059 -0.276 0.000 0.892 131 L HN 0.039 nan 8.230 nan 0.000 0.431 132 I N -0.099 120.410 120.570 -0.102 0.000 2.163 132 I HA -0.290 3.871 4.170 -0.014 0.000 0.243 132 I C 2.512 178.698 176.117 0.115 0.000 1.085 132 I CA 1.523 62.877 61.300 0.090 0.000 1.347 132 I CB -1.331 36.704 38.000 0.059 0.000 1.044 132 I HN 0.441 nan 8.210 nan 0.000 0.408 133 E N 0.718 120.936 120.200 0.029 0.000 2.150 133 E HA -0.111 4.231 4.350 -0.014 0.000 0.193 133 E C 1.374 177.957 176.600 -0.028 0.000 0.985 133 E CA 0.852 57.260 56.400 0.014 0.000 0.814 133 E CB -0.011 29.685 29.700 -0.006 0.000 0.752 133 E HN 0.556 nan 8.360 nan 0.000 0.466 137 P HA 0.273 nan 4.420 nan 0.000 0.237 137 P C -0.885 176.457 177.300 0.071 0.000 1.788 137 P CA 0.007 63.157 63.100 0.082 0.000 1.061 137 P CB -0.122 31.619 31.700 0.068 0.000 1.967 138 V N -0.697 119.257 119.914 0.066 0.000 2.960 138 V HA 0.798 4.909 4.120 -0.014 0.000 0.315 138 V C 0.438 176.547 176.094 0.025 0.000 1.087 138 V CA -1.016 61.308 62.300 0.041 0.000 0.982 138 V CB 1.771 33.619 31.823 0.042 0.000 1.039 138 V HN 0.315 nan 8.190 nan 0.000 0.437 139 S N 0.965 116.674 115.700 0.016 0.000 2.632 139 S HA 0.291 4.752 4.470 -0.014 0.000 0.267 139 S C 0.504 175.108 174.600 0.007 0.000 1.193 139 S CA 0.341 58.546 58.200 0.009 0.000 1.003 139 S CB 0.888 64.093 63.200 0.009 0.000 1.073 139 S HN 1.098 nan 8.310 nan 0.000 0.553 140 D N -1.124 119.274 120.400 -0.003 0.000 2.342 140 D HA 0.149 4.781 4.640 -0.014 0.000 0.221 140 D C -0.296 175.992 176.300 -0.019 0.000 1.101 140 D CA -0.185 53.806 54.000 -0.015 0.000 0.837 140 D CB -0.134 40.649 40.800 -0.028 0.000 0.938 140 D HN 0.139 nan 8.370 nan 0.000 0.508 141 K N 1.485 121.886 120.400 0.001 0.000 2.227 141 K HA 0.399 4.710 4.320 -0.014 0.000 0.280 141 K C 0.565 177.186 176.600 0.035 0.000 1.041 141 K CA -0.351 55.943 56.287 0.012 0.000 0.905 141 K CB 1.919 34.434 32.500 0.024 0.000 1.068 141 K HN 0.379 nan 8.250 nan 0.000 0.470 142 R N 0.189 120.716 120.500 0.044 0.000 2.740 142 R HA 0.836 5.167 4.340 -0.014 0.000 0.273 142 R C -1.329 175.095 176.300 0.208 0.000 0.998 142 R CA -1.004 55.174 56.100 0.130 0.000 0.900 142 R CB 1.648 32.068 30.300 0.201 0.000 1.223 142 R HN 0.463 nan 8.270 nan 0.000 0.466 143 A N 2.120 125.101 122.820 0.269 0.000 2.485 143 A HA 0.832 5.143 4.320 -0.014 0.000 0.292 143 A C -1.363 176.359 177.584 0.231 0.000 1.147 143 A CA -1.025 51.166 52.037 0.258 0.000 0.750 143 A CB 1.892 20.913 19.000 0.035 0.000 1.331 143 A HN 0.761 nan 8.150 nan 0.000 0.419 144 I N -0.675 119.917 120.570 0.036 0.000 2.722 144 I HA 0.720 4.881 4.170 -0.014 0.000 0.295 144 I C -0.490 175.590 176.117 -0.062 0.000 1.161 144 I CA -0.430 60.819 61.300 -0.085 0.000 1.032 144 I CB 2.009 39.758 38.000 -0.418 0.000 1.244 144 I HN 1.070 nan 8.210 nan 0.000 0.421 145 A N 4.211 126.994 122.820 -0.062 0.000 2.587 145 A HA 1.001 5.313 4.320 -0.014 0.000 0.293 145 A C -0.878 176.442 177.584 -0.440 0.000 1.087 145 A CA -0.079 51.974 52.037 0.026 0.000 0.692 145 A CB 1.785 21.054 19.000 0.449 0.000 1.291 145 A HN 1.029 nan 8.150 nan 0.000 0.407 146 G N -0.922 107.518 108.800 -0.601 0.000 2.550 146 G HA2 0.549 4.500 3.960 -0.014 0.000 0.293 146 G HA3 0.549 4.500 3.960 -0.014 0.000 0.293 146 G C -1.896 172.633 174.900 -0.619 0.000 1.402 146 G CA -0.405 43.942 45.100 -1.256 0.000 0.784 146 G HN 1.549 nan 8.290 nan 0.000 0.482 147 H N -0.079 118.651 119.070 -0.566 0.000 2.529 147 H HA 0.737 5.284 4.556 -0.014 0.000 0.348 147 H C 0.343 175.657 175.328 -0.023 0.000 1.079 147 H CA 0.735 56.744 56.048 -0.066 0.000 1.198 147 H CB 1.493 31.310 29.762 0.091 0.000 1.521 147 H HN 1.208 nan 8.280 nan 0.000 0.514 151 G N 0.660 109.335 108.800 -0.208 0.000 2.394 151 G HA2 -0.070 3.882 3.960 -0.014 0.000 0.215 151 G HA3 -0.070 3.882 3.960 -0.014 0.000 0.215 151 G C 1.383 176.246 174.900 -0.062 0.000 1.165 151 G CA 1.840 46.867 45.100 -0.122 0.000 0.784 151 G HN 0.655 nan 8.290 nan 0.000 0.535 152 H N 0.808 119.852 119.070 -0.043 0.000 2.289 152 H HA -0.040 4.507 4.556 -0.014 0.000 0.296 152 H C 2.601 177.940 175.328 0.019 0.000 1.091 152 H CA 2.396 58.472 56.048 0.046 0.000 1.274 152 H CB -0.780 29.066 29.762 0.141 0.000 1.364 152 H HN 0.193 nan 8.280 nan 0.000 0.490 153 G N 0.110 108.603 108.800 -0.512 0.000 2.491 153 G HA2 -0.317 3.634 3.960 -0.014 0.000 0.218 153 G HA3 -0.317 3.634 3.960 -0.014 0.000 0.218 153 G C 1.968 176.573 174.900 -0.493 0.000 1.180 153 G CA 1.583 46.291 45.100 -0.653 0.000 0.774 153 G HN 0.713 nan 8.290 nan 0.000 0.562 154 A N 0.375 122.922 122.820 -0.455 0.000 1.873 154 A HA 0.127 4.439 4.320 -0.014 0.000 0.215 154 A C 2.496 179.928 177.584 -0.253 0.000 1.186 154 A CA 1.392 53.211 52.037 -0.363 0.000 0.616 154 A CB -0.461 18.363 19.000 -0.292 0.000 0.823 154 A HN 0.348 nan 8.150 nan 0.000 0.442 155 L N -0.084 121.038 121.223 -0.168 0.000 2.056 155 L HA -0.168 4.163 4.340 -0.014 0.000 0.207 155 L C 3.062 179.884 176.870 -0.080 0.000 1.078 155 L CA 1.878 56.661 54.840 -0.096 0.000 0.749 155 L CB -0.925 41.104 42.059 -0.050 0.000 0.901 155 L HN 0.664 nan 8.230 nan 0.000 0.433 156 T N -2.037 112.467 114.554 -0.084 0.000 2.777 156 T HA -0.142 4.199 4.350 -0.014 0.000 0.266 156 T C 1.780 176.500 174.700 0.034 0.000 1.040 156 T CA 0.881 62.980 62.100 -0.001 0.000 1.141 156 T CB -0.389 68.501 68.868 0.037 0.000 0.868 156 T HN -0.010 nan 8.240 nan 0.000 0.444 157 I N 2.879 123.423 120.570 -0.043 0.000 2.179 157 I HA 0.029 4.190 4.170 -0.014 0.000 0.242 157 I C 3.053 179.097 176.117 -0.121 0.000 1.088 157 I CA 0.672 61.920 61.300 -0.086 0.000 1.357 157 I CB -1.379 36.433 38.000 -0.314 0.000 1.051 157 I HN 0.374 nan 8.210 nan 0.000 0.409 158 A N 0.192 122.880 122.820 -0.221 0.000 1.877 158 A HA -0.163 4.149 4.320 -0.014 0.000 0.216 158 A C 2.360 179.990 177.584 0.075 0.000 1.186 158 A CA 1.539 53.516 52.037 -0.099 0.000 0.620 158 A CB -1.029 17.916 19.000 -0.093 0.000 0.822 158 A HN 0.404 nan 8.150 nan 0.000 0.443 159 L N -1.510 119.748 121.223 0.058 0.000 2.079 159 L HA -0.185 4.146 4.340 -0.014 0.000 0.210 159 L C 2.785 179.715 176.870 0.099 0.000 1.081 159 L CA 1.585 56.481 54.840 0.094 0.000 0.752 159 L CB -0.314 41.768 42.059 0.038 0.000 0.896 159 L HN 0.264 nan 8.230 nan 0.000 0.433 160 R N -0.318 120.243 120.500 0.100 0.000 2.200 160 R HA 0.060 4.391 4.340 -0.014 0.000 0.208 160 R C 0.395 176.773 176.300 0.129 0.000 1.033 160 R CA 0.558 56.724 56.100 0.110 0.000 1.000 160 R CB 0.129 30.520 30.300 0.152 0.000 0.906 160 R HN 0.306 nan 8.270 nan 0.000 0.462 161 N N 0.696 119.491 118.700 0.158 0.000 2.735 161 N HA 0.126 4.858 4.740 -0.014 0.000 0.312 161 N C -2.278 173.345 175.510 0.188 0.000 1.843 161 N CA -0.942 52.209 53.050 0.168 0.000 0.945 161 N CB 1.422 40.040 38.487 0.219 0.000 1.299 161 N HN 0.082 nan 8.380 nan 0.000 0.489 162 P HA -0.086 nan 4.420 nan 0.000 0.221 162 P C 0.913 178.265 177.300 0.088 0.000 1.150 162 P CA 1.143 64.323 63.100 0.134 0.000 0.800 162 P CB 0.590 32.349 31.700 0.099 0.000 0.787 163 E N -0.195 120.029 120.200 0.041 0.000 2.274 163 E HA -0.062 4.279 4.350 -0.014 0.000 0.194 163 E C 2.034 178.601 176.600 -0.056 0.000 0.996 163 E CA 0.563 56.960 56.400 -0.004 0.000 0.840 163 E CB -0.220 29.471 29.700 -0.016 0.000 0.772 163 E HN 0.303 nan 8.360 nan 0.000 0.491 164 R N -0.235 120.206 120.500 -0.099 0.000 2.210 164 R HA 0.064 4.396 4.340 -0.014 0.000 0.203 164 R C 0.174 176.108 176.300 -0.610 0.000 1.010 164 R CA 0.356 56.236 56.100 -0.367 0.000 1.008 164 R CB 0.173 30.184 30.300 -0.482 0.000 0.923 164 R HN 0.167 nan 8.270 nan 0.000 0.469 165 Y N 0.119 120.421 120.300 0.004 0.000 2.391 165 Y HA 0.216 4.758 4.550 -0.014 0.000 0.341 165 Y C 1.146 177.063 175.900 0.028 0.000 0.965 165 Y CA -0.843 57.271 58.100 0.024 0.000 1.067 165 Y CB 1.687 40.163 38.460 0.027 0.000 1.199 165 Y HN -0.262 nan 8.280 nan 0.000 0.450 166 Q N 1.198 121.099 119.800 0.169 0.000 2.297 166 Q HA 0.054 4.385 4.340 -0.014 0.000 0.204 166 Q C -0.100 175.905 176.000 0.007 0.000 0.962 166 Q CA 0.723 56.586 55.803 0.099 0.000 0.879 166 Q CB 0.156 28.977 28.738 0.137 0.000 0.947 166 Q HN 0.726 nan 8.270 nan 0.000 0.462 167 S N -2.020 113.761 115.700 0.135 0.000 2.611 167 S HA 0.580 5.041 4.470 -0.014 0.000 0.270 167 S C -1.235 173.600 174.600 0.392 0.000 1.131 167 S CA -0.916 57.356 58.200 0.120 0.000 0.826 167 S CB 1.832 65.041 63.200 0.014 0.000 1.095 167 S HN -0.026 nan 8.310 nan 0.000 0.461 168 V N 1.073 121.272 119.914 0.475 0.000 3.012 168 V HA 0.942 5.053 4.120 -0.014 0.000 0.307 168 V C -1.000 175.329 176.094 0.391 0.000 1.166 168 V CA 0.531 63.082 62.300 0.418 0.000 0.974 168 V CB 1.922 33.839 31.823 0.156 0.000 1.040 168 V HN 1.921 nan 8.190 nan 0.000 0.428 169 S N 4.373 120.286 115.700 0.355 0.000 2.638 169 S HA 1.023 5.485 4.470 -0.014 0.000 0.274 169 S C -0.744 173.968 174.600 0.186 0.000 1.157 169 S CA -0.170 58.120 58.200 0.151 0.000 0.826 169 S CB 1.940 65.202 63.200 0.103 0.000 1.139 169 S HN 2.365 nan 8.310 nan 0.000 0.474 170 A N 0.531 123.426 122.820 0.126 0.000 2.604 170 A HA 0.779 5.091 4.320 -0.014 0.000 0.295 170 A C -1.965 175.642 177.584 0.039 0.000 1.067 170 A CA -0.723 51.384 52.037 0.117 0.000 0.683 170 A CB 0.869 19.895 19.000 0.044 0.000 1.281 170 A HN 0.729 nan 8.150 nan 0.000 0.407 171 F N 1.430 121.472 119.950 0.153 0.000 2.444 171 F HA 0.463 4.981 4.527 -0.015 0.000 0.342 171 F C 1.157 177.132 175.800 0.292 0.000 1.121 171 F CA 0.403 58.526 58.000 0.206 0.000 0.997 171 F CB 1.986 41.051 39.000 0.108 0.000 1.130 171 F HN 0.752 nan 8.300 nan 0.000 0.454 172 S N 1.770 117.777 115.700 0.511 0.000 3.549 172 S HA -0.143 4.318 4.470 -0.014 0.000 0.366 172 S C -2.521 172.242 174.600 0.273 0.000 1.012 172 S CA -0.265 58.191 58.200 0.426 0.000 1.141 172 S CB -2.148 61.369 63.200 0.529 0.000 0.910 172 S HN 0.404 nan 8.310 nan 0.000 0.471 173 P HA 0.248 nan 4.420 nan 0.000 0.269 173 P C 0.255 177.662 177.300 0.177 0.000 1.215 173 P CA -0.282 62.908 63.100 0.149 0.000 0.780 173 P CB 0.441 32.207 31.700 0.109 0.000 0.898 174 I N 2.833 123.519 120.570 0.194 0.000 2.372 174 I HA 0.032 4.194 4.170 -0.014 0.000 0.298 174 I C 1.344 177.571 176.117 0.185 0.000 1.137 174 I CA 0.234 61.650 61.300 0.194 0.000 1.314 174 I CB -0.860 37.262 38.000 0.203 0.000 1.444 174 I HN 0.297 nan 8.210 nan 0.000 0.541 175 N N 3.846 122.630 118.700 0.140 0.000 2.333 175 N HA -0.066 4.665 4.740 -0.014 0.000 0.178 175 N C 0.815 176.408 175.510 0.137 0.000 1.018 175 N CA 0.555 53.681 53.050 0.127 0.000 0.882 175 N CB 0.131 38.668 38.487 0.082 0.000 0.984 175 N HN 0.573 nan 8.380 nan 0.000 0.434 176 N N 0.209 118.980 118.700 0.119 0.000 2.723 176 N HA 0.166 4.897 4.740 -0.014 0.000 0.290 176 N C -2.258 173.317 175.510 0.110 0.000 1.882 176 N CA -1.580 51.543 53.050 0.121 0.000 0.851 176 N CB 0.899 39.437 38.487 0.084 0.000 1.234 176 N HN -0.041 nan 8.380 nan 0.000 0.491 177 P HA -0.128 nan 4.420 nan 0.000 0.220 177 P C 1.612 178.876 177.300 -0.061 0.000 1.148 177 P CA 0.966 64.028 63.100 -0.064 0.000 0.803 177 P CB 0.059 31.638 31.700 -0.203 0.000 0.782 178 V N -2.351 117.719 119.914 0.261 0.000 2.913 178 V HA -0.041 4.070 4.120 -0.014 0.000 0.260 178 V C 1.182 177.441 176.094 0.274 0.000 1.098 178 V CA 1.637 64.213 62.300 0.460 0.000 1.121 178 V CB -1.894 30.291 31.823 0.602 0.000 0.714 178 V HN 0.027 nan 8.190 nan 0.000 0.487 179 N N 0.204 118.986 118.700 0.136 0.000 2.275 179 N HA 0.339 5.071 4.740 -0.014 0.000 0.236 179 N C -0.017 175.499 175.510 0.011 0.000 1.154 179 N CA 0.321 53.418 53.050 0.077 0.000 0.866 179 N CB 0.758 39.285 38.487 0.065 0.000 1.093 179 N HN 0.803 nan 8.380 nan 0.000 0.515 180 C N -3.025 116.255 119.300 -0.034 0.000 2.994 180 C HA 0.554 5.006 4.460 -0.014 0.000 0.304 180 C C -1.858 173.052 174.990 -0.135 0.000 1.273 180 C CA -1.969 56.993 59.018 -0.093 0.000 1.537 180 C CB 2.114 29.788 27.740 -0.111 0.000 2.001 180 C HN -0.040 nan 8.230 nan 0.000 0.471 181 P HA -0.082 nan 4.420 nan 0.000 0.216 181 P C 1.302 178.534 177.300 -0.115 0.000 1.153 181 P CA 1.837 64.853 63.100 -0.140 0.000 0.858 181 P CB -0.044 31.567 31.700 -0.149 0.000 0.789 182 W N -0.029 121.129 121.300 -0.236 0.000 2.355 182 W HA 0.001 4.653 4.660 -0.014 0.000 0.309 182 W C 2.641 178.746 176.519 -0.689 0.000 1.206 182 W CA 1.710 58.876 57.345 -0.300 0.000 1.284 182 W CB -2.013 27.403 29.460 -0.073 0.000 1.145 182 W HN -0.008 nan 8.180 nan 0.000 0.502 183 G N -0.332 108.182 108.800 -0.478 0.000 2.402 183 G HA2 -0.252 3.699 3.960 -0.014 0.000 0.216 183 G HA3 -0.252 3.699 3.960 -0.014 0.000 0.216 183 G C 1.454 175.565 174.900 -1.316 0.000 1.162 183 G CA 0.915 45.293 45.100 -1.203 0.000 0.777 183 G HN 0.294 nan 8.290 nan 0.000 0.539 184 Q N -0.150 119.239 119.800 -0.684 0.000 2.084 184 Q HA -0.070 4.262 4.340 -0.014 0.000 0.202 184 Q C 2.502 178.186 176.000 -0.526 0.000 0.978 184 Q CA 1.494 57.001 55.803 -0.493 0.000 0.844 184 Q CB -0.146 28.535 28.738 -0.096 0.000 0.898 184 Q HN 0.473 nan 8.270 nan 0.000 0.426 185 K N 0.200 120.311 120.400 -0.482 0.000 2.002 185 K HA -0.176 4.136 4.320 -0.014 0.000 0.209 185 K C 2.029 178.203 176.600 -0.709 0.000 1.048 185 K CA 1.282 57.291 56.287 -0.464 0.000 0.930 185 K CB -0.158 32.126 32.500 -0.360 0.000 0.714 185 K HN 0.186 nan 8.250 nan 0.000 0.438 186 A N 0.636 122.828 122.820 -1.047 0.000 1.873 186 A HA -0.115 4.197 4.320 -0.014 0.000 0.215 186 A C 1.924 178.880 177.584 -1.047 0.000 1.186 186 A CA 1.199 52.414 52.037 -1.369 0.000 0.616 186 A CB -0.667 17.181 19.000 -1.919 0.000 0.823 186 A HN 0.315 nan 8.150 nan 0.000 0.442 187 F N 0.910 120.188 119.950 -1.121 0.000 2.186 187 F HA -0.084 4.435 4.527 -0.015 0.000 0.299 187 F C 2.740 178.086 175.800 -0.755 0.000 1.090 187 F CA 1.322 58.634 58.000 -1.147 0.000 1.307 187 F CB -1.622 36.132 39.000 -2.076 0.000 1.019 187 F HN 0.155 nan 8.300 nan 0.000 0.489 188 T N 0.263 114.589 114.554 -0.379 0.000 2.708 188 T HA -0.158 4.183 4.350 -0.014 0.000 0.266 188 T C 2.311 176.978 174.700 -0.055 0.000 1.037 188 T CA 1.526 63.643 62.100 0.028 0.000 1.146 188 T CB -0.629 68.273 68.868 0.057 0.000 0.865 188 T HN 0.249 nan 8.240 nan 0.000 0.435 189 A N 0.548 123.197 122.820 -0.285 0.000 1.873 189 A HA -0.045 4.266 4.320 -0.014 0.000 0.215 189 A C 2.062 179.581 177.584 -0.107 0.000 1.186 189 A CA 1.314 53.194 52.037 -0.262 0.000 0.616 189 A CB -0.813 17.809 19.000 -0.629 0.000 0.823 189 A HN 0.519 nan 8.150 nan 0.000 0.442 190 Y N -0.747 119.372 120.300 -0.302 0.000 2.365 190 Y HA 0.212 4.753 4.550 -0.014 0.000 0.293 190 Y C 1.868 177.737 175.900 -0.052 0.000 1.119 190 Y CA 0.401 58.367 58.100 -0.222 0.000 1.203 190 Y CB -0.269 38.001 38.460 -0.316 0.000 1.026 190 Y HN 0.154 nan 8.280 nan 0.000 0.549 191 L N -1.829 119.458 121.223 0.108 0.000 2.701 191 L HA 0.438 4.769 4.340 -0.014 0.000 0.238 191 L C 0.922 177.934 176.870 0.237 0.000 1.106 191 L CA 0.345 55.271 54.840 0.143 0.000 0.898 191 L CB 0.130 42.232 42.059 0.073 0.000 1.188 191 L HN 0.237 nan 8.230 nan 0.000 0.508 192 G N 0.947 109.891 108.800 0.241 0.000 2.757 192 G HA2 -0.243 3.708 3.960 -0.014 0.000 0.638 192 G HA3 -0.243 3.708 3.960 -0.014 0.000 0.638 192 G C 0.068 175.175 174.900 0.345 0.000 1.344 192 G CA -0.198 45.044 45.100 0.237 0.000 0.855 192 G HN 0.106 nan 8.290 nan 0.000 0.537 193 K N -0.344 120.174 120.400 0.196 0.000 2.365 193 K HA 0.009 4.320 4.320 -0.014 0.000 0.199 193 K C 0.824 177.380 176.600 -0.072 0.000 1.045 193 K CA 0.730 57.088 56.287 0.117 0.000 0.962 193 K CB 0.078 32.609 32.500 0.053 0.000 0.759 193 K HN 0.486 nan 8.250 nan 0.000 0.469 194 D N 1.265 121.630 120.400 -0.058 0.000 2.359 194 D HA -0.041 4.591 4.640 -0.014 0.000 0.250 194 D C 0.910 176.969 176.300 -0.402 0.000 1.264 194 D CA 0.122 54.019 54.000 -0.171 0.000 0.911 194 D CB 1.044 41.802 40.800 -0.069 0.000 1.056 194 D HN 0.159 nan 8.370 nan 0.000 0.499 195 T N 0.372 114.499 114.554 -0.712 0.000 3.051 195 T HA -0.141 4.200 4.350 -0.014 0.000 0.269 195 T C 1.195 175.584 174.700 -0.518 0.000 1.127 195 T CA 0.485 61.859 62.100 -1.210 0.000 1.107 195 T CB 0.037 68.226 68.868 -1.132 0.000 0.898 195 T HN 0.159 nan 8.240 nan 0.000 0.517 196 D N 2.303 122.537 120.400 -0.278 0.000 2.182 196 D HA -0.093 4.539 4.640 -0.014 0.000 0.201 196 D C 2.478 178.751 176.300 -0.045 0.000 0.986 196 D CA 1.922 55.849 54.000 -0.122 0.000 0.847 196 D CB -0.593 40.154 40.800 -0.088 0.000 0.942 196 D HN 0.738 nan 8.370 nan 0.000 0.467 197 T N -2.706 111.843 114.554 -0.009 0.000 3.035 197 T HA -0.130 4.212 4.350 -0.014 0.000 0.268 197 T C 1.561 176.413 174.700 0.253 0.000 1.109 197 T CA 0.403 62.574 62.100 0.118 0.000 1.119 197 T CB -0.351 68.622 68.868 0.176 0.000 0.900 197 T HN 0.104 nan 8.240 nan 0.000 0.503 198 W N 1.924 123.188 121.300 -0.059 0.000 2.658 198 W HA 0.401 5.053 4.660 -0.014 0.000 0.263 198 W C 2.387 178.856 176.519 -0.084 0.000 1.274 198 W CA -1.145 56.114 57.345 -0.144 0.000 1.343 198 W CB -0.702 28.724 29.460 -0.057 0.000 1.106 198 W HN 0.285 nan 8.180 nan 0.000 0.615 199 R N 0.982 121.573 120.500 0.152 0.000 2.117 199 R HA -0.208 4.124 4.340 -0.014 0.000 0.243 199 R C 1.730 178.027 176.300 -0.004 0.000 1.143 199 R CA 2.036 58.182 56.100 0.078 0.000 0.968 199 R CB -0.699 29.614 30.300 0.022 0.000 0.863 199 R HN 0.397 nan 8.270 nan 0.000 0.444 200 E N -0.571 119.532 120.200 -0.161 0.000 2.511 200 E HA -0.127 4.214 4.350 -0.014 0.000 0.196 200 E C 0.049 176.355 176.600 -0.491 0.000 1.066 200 E CA 0.623 56.814 56.400 -0.349 0.000 0.871 200 E CB 0.196 29.592 29.700 -0.508 0.000 0.863 200 E HN 0.443 nan 8.360 nan 0.000 0.520 201 Y N 0.529 120.818 120.300 -0.018 0.000 2.682 201 Y HA 0.284 4.825 4.550 -0.015 0.000 0.251 201 Y C -0.180 175.922 175.900 0.336 0.000 1.172 201 Y CA -0.874 57.276 58.100 0.083 0.000 1.186 201 Y CB 0.762 39.108 38.460 -0.190 0.000 1.216 201 Y HN 0.029 nan 8.280 nan 0.000 0.540 202 D N 0.438 121.039 120.400 0.334 0.000 2.440 202 D HA 0.411 5.043 4.640 -0.014 0.000 0.239 202 D C 0.861 177.292 176.300 0.219 0.000 1.084 202 D CA 0.071 54.278 54.000 0.345 0.000 0.843 202 D CB 2.068 43.051 40.800 0.305 0.000 1.097 202 D HN 0.217 nan 8.370 nan 0.000 0.531 203 A N 3.089 126.049 122.820 0.233 0.000 1.902 203 A HA -0.144 4.168 4.320 -0.014 0.000 0.217 203 A C 2.163 179.774 177.584 0.045 0.000 1.181 203 A CA 1.471 53.575 52.037 0.113 0.000 0.623 203 A CB -0.193 18.870 19.000 0.106 0.000 0.818 203 A HN 0.558 nan 8.150 nan 0.000 0.443 204 S N -0.280 115.461 115.700 0.069 0.000 2.356 204 S HA -0.091 4.370 4.470 -0.014 0.000 0.223 204 S C 1.857 176.477 174.600 0.032 0.000 1.032 204 S CA 1.459 59.679 58.200 0.033 0.000 1.005 204 S CB -0.459 62.772 63.200 0.052 0.000 0.867 204 S HN 0.512 nan 8.310 nan 0.000 0.449 205 L N 0.968 122.230 121.223 0.065 0.000 2.017 205 L HA -0.054 4.278 4.340 -0.014 0.000 0.208 205 L C 1.182 178.073 176.870 0.034 0.000 1.073 205 L CA 0.666 55.540 54.840 0.055 0.000 0.745 205 L CB -0.660 41.446 42.059 0.078 0.000 0.894 205 L HN 0.228 nan 8.230 nan 0.000 0.432 209 A N 1.144 124.003 122.820 0.064 0.000 2.267 209 A HA 0.581 4.892 4.320 -0.014 0.000 0.213 209 A C 0.734 178.368 177.584 0.084 0.000 1.192 209 A CA 0.447 52.522 52.037 0.062 0.000 0.851 209 A CB 0.184 19.206 19.000 0.036 0.000 0.881 209 A HN 0.360 nan 8.150 nan 0.000 0.494 210 A N 0.601 123.500 122.820 0.133 0.000 2.566 210 A HA 0.201 4.512 4.320 -0.014 0.000 0.245 210 A C 0.914 178.566 177.584 0.113 0.000 1.056 210 A CA 0.466 52.606 52.037 0.171 0.000 0.757 210 A CB 0.013 19.207 19.000 0.323 0.000 0.979 210 A HN 0.471 nan 8.150 nan 0.000 0.508 211 K N 0.733 121.152 120.400 0.032 0.000 2.361 211 K HA 0.077 4.388 4.320 -0.014 0.000 0.194 211 K C 0.216 176.717 176.600 -0.164 0.000 1.032 211 K CA 0.633 56.884 56.287 -0.060 0.000 1.048 211 K CB 0.329 32.807 32.500 -0.036 0.000 0.842 211 K HN 0.828 nan 8.250 nan 0.000 0.526 212 Q N -0.074 119.658 119.800 -0.113 0.000 2.359 212 Q HA 0.290 4.621 4.340 -0.014 0.000 0.274 212 Q C -1.566 174.419 176.000 -0.024 0.000 1.074 212 Q CA -0.881 54.821 55.803 -0.169 0.000 0.810 212 Q CB 1.855 30.560 28.738 -0.054 0.000 1.342 212 Q HN -0.046 nan 8.270 nan 0.000 0.427 213 Y N 0.336 120.602 120.300 -0.057 0.000 2.308 213 Y HA 0.417 4.958 4.550 -0.015 0.000 0.329 213 Y C 0.047 175.886 175.900 -0.103 0.000 1.111 213 Y CA -0.977 56.996 58.100 -0.210 0.000 1.179 213 Y CB 1.206 39.421 38.460 -0.409 0.000 1.201 213 Y HN 0.247 nan 8.280 nan 0.000 0.483 214 V N 5.566 125.580 119.914 0.167 0.000 2.409 214 V HA 0.366 4.477 4.120 -0.014 0.000 0.291 214 V C -2.323 173.803 176.094 0.053 0.000 1.020 214 V CA -2.496 59.868 62.300 0.107 0.000 0.848 214 V CB 1.600 33.534 31.823 0.185 0.000 0.990 214 V HN 0.582 nan 8.190 nan 0.000 0.430 215 P HA 0.286 nan 4.420 nan 0.000 0.265 215 P C -0.614 176.819 177.300 0.221 0.000 1.193 215 P CA 0.391 63.429 63.100 -0.103 0.000 0.765 215 P CB 0.629 31.993 31.700 -0.560 0.000 0.823 216 A N 3.215 126.204 122.820 0.282 0.000 2.414 216 A HA 0.731 5.043 4.320 -0.014 0.000 0.306 216 A C -1.622 175.866 177.584 -0.161 0.000 1.054 216 A CA -0.590 51.547 52.037 0.167 0.000 0.724 216 A CB 1.126 20.231 19.000 0.175 0.000 1.267 216 A HN 0.502 nan 8.150 nan 0.000 0.418 217 L N 2.258 123.144 121.223 -0.561 0.000 2.385 217 L HA 0.816 5.147 4.340 -0.014 0.000 0.273 217 L C -1.445 175.137 176.870 -0.481 0.000 0.990 217 L CA -0.415 53.957 54.840 -0.780 0.000 0.821 217 L CB 2.057 43.116 42.059 -1.667 0.000 1.279 217 L HN 0.479 nan 8.230 nan 0.000 0.412 218 V N 3.967 123.688 119.914 -0.322 0.000 2.638 218 V HA 0.563 4.674 4.120 -0.014 0.000 0.306 218 V C -1.170 174.836 176.094 -0.148 0.000 1.052 218 V CA -0.665 61.529 62.300 -0.177 0.000 0.885 218 V CB 1.990 33.763 31.823 -0.083 0.000 0.999 218 V HN 0.712 nan 8.190 nan 0.000 0.424 219 D N 3.238 123.566 120.400 -0.120 0.000 2.278 219 D HA 0.577 5.208 4.640 -0.014 0.000 0.245 219 D C -0.649 175.863 176.300 0.353 0.000 1.052 219 D CA -0.309 53.724 54.000 0.055 0.000 0.834 219 D CB 2.490 43.205 40.800 -0.142 0.000 1.194 219 D HN 0.513 nan 8.370 nan 0.000 0.481 220 Q N 0.519 120.552 119.800 0.388 0.000 2.323 220 Q HA 0.559 4.890 4.340 -0.014 0.000 0.271 220 Q C -0.707 175.339 176.000 0.076 0.000 1.048 220 Q CA -0.834 55.142 55.803 0.288 0.000 0.792 220 Q CB 1.866 30.683 28.738 0.132 0.000 1.280 220 Q HN 0.465 nan 8.270 nan 0.000 0.441 221 G N 2.738 111.330 108.800 -0.346 0.000 2.355 221 G HA2 0.196 4.147 3.960 -0.014 0.000 0.276 221 G HA3 0.196 4.147 3.960 -0.014 0.000 0.276 221 G C -0.039 174.801 174.900 -0.100 0.000 1.198 221 G CA -0.343 44.481 45.100 -0.461 0.000 0.876 221 G HN 0.877 nan 8.290 nan 0.000 0.478 222 E N 1.837 122.028 120.200 -0.016 0.000 2.274 222 E HA -0.062 4.279 4.350 -0.014 0.000 0.194 222 E C 2.171 178.766 176.600 -0.009 0.000 0.996 222 E CA 0.843 57.243 56.400 0.001 0.000 0.840 222 E CB 0.226 29.936 29.700 0.017 0.000 0.772 222 E HN 0.537 nan 8.360 nan 0.000 0.491 223 A N 1.307 124.118 122.820 -0.014 0.000 2.415 223 A HA -0.007 4.304 4.320 -0.014 0.000 0.248 223 A C 0.267 177.837 177.584 -0.024 0.000 1.299 223 A CA -0.275 51.747 52.037 -0.025 0.000 0.899 223 A CB 0.128 19.110 19.000 -0.030 0.000 0.997 223 A HN -0.006 nan 8.150 nan 0.000 0.506 224 D N 0.378 120.777 120.400 -0.002 0.000 2.338 224 D HA 0.061 4.693 4.640 -0.014 0.000 0.255 224 D C 0.667 176.923 176.300 -0.073 0.000 1.237 224 D CA 0.070 54.099 54.000 0.048 0.000 0.883 224 D CB 0.077 40.981 40.800 0.173 0.000 1.087 224 D HN 0.395 nan 8.370 nan 0.000 0.485 225 N N 2.451 120.997 118.700 -0.257 0.000 2.430 225 N HA -0.161 4.571 4.740 -0.014 0.000 0.186 225 N C 0.609 175.814 175.510 -0.508 0.000 1.032 225 N CA 0.753 53.536 53.050 -0.444 0.000 0.893 225 N CB 0.047 38.168 38.487 -0.610 0.000 0.957 225 N HN 0.407 nan 8.380 nan 0.000 0.442 226 F N 0.127 120.009 119.950 -0.113 0.000 2.727 226 F HA 0.228 4.747 4.527 -0.014 0.000 0.302 226 F C 1.706 177.421 175.800 -0.141 0.000 1.097 226 F CA -0.302 57.574 58.000 -0.208 0.000 1.330 226 F CB -0.343 38.464 39.000 -0.321 0.000 1.084 226 F HN -0.012 nan 8.300 nan 0.000 0.578 227 L N 0.486 121.747 121.223 0.065 0.000 1.971 227 L HA -0.276 4.055 4.340 -0.014 0.000 0.215 227 L C 2.579 179.460 176.870 0.019 0.000 1.072 227 L CA 1.947 56.826 54.840 0.065 0.000 0.758 227 L CB -0.469 41.617 42.059 0.045 0.000 0.889 227 L HN 0.173 nan 8.230 nan 0.000 0.433 228 A N -0.937 121.874 122.820 -0.015 0.000 1.873 228 A HA -0.257 4.054 4.320 -0.014 0.000 0.215 228 A C 2.240 179.797 177.584 -0.045 0.000 1.186 228 A CA 1.741 53.763 52.037 -0.026 0.000 0.616 228 A CB -0.642 18.338 19.000 -0.034 0.000 0.823 228 A HN 0.639 nan 8.150 nan 0.000 0.442 229 E N -1.293 118.862 120.200 -0.074 0.000 2.112 229 E HA -0.149 4.192 4.350 -0.014 0.000 0.190 229 E C 1.715 178.213 176.600 -0.169 0.000 0.979 229 E CA 1.083 57.411 56.400 -0.119 0.000 0.814 229 E CB 0.026 29.640 29.700 -0.144 0.000 0.762 229 E HN 0.578 nan 8.360 nan 0.000 0.460 230 Q N -0.835 118.849 119.800 -0.193 0.000 2.369 230 Q HA 0.161 4.492 4.340 -0.014 0.000 0.254 230 Q C 2.061 178.032 176.000 -0.047 0.000 0.858 230 Q CA 0.150 55.798 55.803 -0.259 0.000 0.961 230 Q CB 0.886 29.205 28.738 -0.699 0.000 1.119 230 Q HN 0.324 nan 8.270 nan 0.000 0.538 231 L N 0.171 121.404 121.223 0.017 0.000 2.435 231 L HA 0.193 4.525 4.340 -0.014 0.000 0.195 231 L C 0.094 177.008 176.870 0.074 0.000 1.072 231 L CA 0.023 54.921 54.840 0.097 0.000 0.833 231 L CB -0.031 42.126 42.059 0.163 0.000 1.081 231 L HN -0.024 nan 8.230 nan 0.000 0.485 232 K N 0.017 120.446 120.400 0.049 0.000 3.619 232 K HA -0.146 4.166 4.320 -0.014 0.000 0.275 232 K C -2.035 174.589 176.600 0.042 0.000 0.993 232 K CA 0.219 56.528 56.287 0.036 0.000 0.787 232 K CB -1.073 31.443 32.500 0.028 0.000 1.431 232 K HN 0.241 nan 8.250 nan 0.000 0.451 233 P HA -0.254 nan 4.420 nan 0.000 0.220 233 P C 1.325 178.635 177.300 0.016 0.000 1.148 233 P CA 1.516 64.637 63.100 0.034 0.000 0.803 233 P CB 0.114 31.835 31.700 0.034 0.000 0.782 234 E N 0.618 120.826 120.200 0.013 0.000 2.153 234 E HA -0.098 4.243 4.350 -0.014 0.000 0.194 234 E C 1.863 178.468 176.600 0.009 0.000 0.988 234 E CA 1.114 57.518 56.400 0.006 0.000 0.811 234 E CB -1.568 28.134 29.700 0.004 0.000 0.746 234 E HN 0.117 nan 8.360 nan 0.000 0.466 235 V N 1.222 121.145 119.914 0.016 0.000 2.379 235 V HA -0.201 3.910 4.120 -0.014 0.000 0.245 235 V C 2.548 178.651 176.094 0.015 0.000 1.044 235 V CA 1.421 63.733 62.300 0.020 0.000 1.036 235 V CB -0.613 31.228 31.823 0.030 0.000 0.664 235 V HN 0.147 nan 8.190 nan 0.000 0.453 236 L N 0.281 121.511 121.223 0.012 0.000 2.017 236 L HA -0.157 4.174 4.340 -0.014 0.000 0.208 236 L C 2.448 179.307 176.870 -0.017 0.000 1.073 236 L CA 1.944 56.780 54.840 -0.007 0.000 0.745 236 L CB -0.638 41.417 42.059 -0.007 0.000 0.894 236 L HN 0.353 nan 8.230 nan 0.000 0.432 237 E N -0.678 119.517 120.200 -0.009 0.000 2.085 237 E HA -0.259 4.082 4.350 -0.014 0.000 0.194 237 E C 2.154 178.754 176.600 0.000 0.000 0.994 237 E CA 1.163 57.558 56.400 -0.008 0.000 0.801 237 E CB -0.314 29.381 29.700 -0.009 0.000 0.743 237 E HN 0.647 nan 8.360 nan 0.000 0.453 238 A N 1.575 124.397 122.820 0.004 0.000 1.877 238 A HA -0.147 4.165 4.320 -0.014 0.000 0.216 238 A C 2.421 180.014 177.584 0.015 0.000 1.186 238 A CA 1.792 53.835 52.037 0.010 0.000 0.620 238 A CB -0.733 18.274 19.000 0.012 0.000 0.822 238 A HN 0.303 nan 8.150 nan 0.000 0.443 239 A N -0.080 122.746 122.820 0.008 0.000 1.883 239 A HA 0.093 4.404 4.320 -0.014 0.000 0.217 239 A C 2.551 180.148 177.584 0.021 0.000 1.186 239 A CA 2.458 54.500 52.037 0.008 0.000 0.624 239 A CB -1.182 17.808 19.000 -0.016 0.000 0.822 239 A HN 1.136 nan 8.150 nan 0.000 0.444 240 A N -0.670 122.155 122.820 0.007 0.000 1.883 240 A HA -0.114 4.197 4.320 -0.014 0.000 0.217 240 A C 2.462 180.088 177.584 0.069 0.000 1.186 240 A CA 2.241 54.313 52.037 0.059 0.000 0.624 240 A CB -1.019 18.009 19.000 0.045 0.000 0.822 240 A HN 0.469 nan 8.150 nan 0.000 0.444 241 S N 0.060 115.783 115.700 0.038 0.000 2.382 241 S HA -0.109 4.353 4.470 -0.014 0.000 0.228 241 S C 2.205 176.830 174.600 0.041 0.000 1.027 241 S CA 1.469 59.688 58.200 0.030 0.000 0.991 241 S CB -0.269 62.942 63.200 0.018 0.000 0.823 241 S HN 0.635 nan 8.310 nan 0.000 0.469 242 S N 1.437 117.166 115.700 0.048 0.000 2.428 242 S HA 0.042 4.504 4.470 -0.014 0.000 0.230 242 S C 1.413 176.060 174.600 0.079 0.000 1.014 242 S CA 0.683 58.915 58.200 0.053 0.000 0.957 242 S CB -0.192 63.035 63.200 0.045 0.000 0.784 242 S HN 0.449 nan 8.310 nan 0.000 0.499 243 N N 1.325 120.093 118.700 0.113 0.000 2.234 243 N HA 0.117 4.848 4.740 -0.014 0.000 0.227 243 N C -0.687 174.948 175.510 0.209 0.000 1.151 243 N CA -0.147 53.012 53.050 0.182 0.000 0.865 243 N CB -0.381 38.250 38.487 0.240 0.000 1.066 243 N HN 0.007 nan 8.380 nan 0.000 0.515 244 N N 0.076 118.838 118.700 0.104 0.000 2.710 244 N HA -0.301 4.430 4.740 -0.014 0.000 0.249 244 N C -0.944 174.429 175.510 -0.228 0.000 1.059 244 N CA 0.627 53.682 53.050 0.009 0.000 0.720 244 N CB -2.064 36.466 38.487 0.071 0.000 0.983 244 N HN 0.456 nan 8.380 nan 0.000 0.544 245 Y N 1.838 121.982 120.300 -0.259 0.000 2.359 245 Y HA 0.239 4.781 4.550 -0.015 0.000 0.330 245 Y C -1.583 174.083 175.900 -0.391 0.000 1.143 245 Y CA -1.864 55.960 58.100 -0.460 0.000 1.318 245 Y CB 0.888 39.251 38.460 -0.161 0.000 1.234 245 Y HN 0.003 nan 8.280 nan 0.000 0.522 246 P HA 0.070 nan 4.420 nan 0.000 0.237 246 P C -1.231 176.061 177.300 -0.013 0.000 1.788 246 P CA 0.086 62.973 63.100 -0.354 0.000 1.061 246 P CB -0.141 31.295 31.700 -0.440 0.000 1.967 247 L N 1.047 122.335 121.223 0.108 0.000 2.325 247 L HA 0.468 4.800 4.340 -0.014 0.000 0.281 247 L C -0.242 176.629 176.870 0.003 0.000 1.004 247 L CA -0.679 54.225 54.840 0.107 0.000 0.823 247 L CB 1.780 43.906 42.059 0.113 0.000 1.236 247 L HN 0.056 nan 8.230 nan 0.000 0.415 248 E N 5.497 125.665 120.200 -0.054 0.000 2.092 248 E HA 0.330 4.672 4.350 -0.014 0.000 0.271 248 E C -1.649 174.872 176.600 -0.131 0.000 0.919 248 E CA -0.552 55.794 56.400 -0.091 0.000 0.760 248 E CB 1.130 30.767 29.700 -0.105 0.000 1.106 248 E HN 0.771 nan 8.360 nan 0.000 0.408 249 L N 5.594 126.757 121.223 -0.099 0.000 2.280 249 L HA 0.483 4.814 4.340 -0.014 0.000 0.287 249 L C -0.676 176.117 176.870 -0.129 0.000 1.023 249 L CA -0.510 54.267 54.840 -0.104 0.000 0.819 249 L CB 0.600 42.620 42.059 -0.065 0.000 1.212 249 L HN 0.535 nan 8.230 nan 0.000 0.420 250 R N 3.185 123.583 120.500 -0.171 0.000 2.445 250 R HA 0.441 4.772 4.340 -0.014 0.000 0.308 250 R C -0.808 175.255 176.300 -0.396 0.000 0.961 250 R CA -0.565 55.358 56.100 -0.295 0.000 0.862 250 R CB 1.989 32.093 30.300 -0.326 0.000 1.144 250 R HN 0.484 nan 8.270 nan 0.000 0.447 251 S N 1.926 117.368 115.700 -0.429 0.000 2.451 251 S HA 0.338 4.799 4.470 -0.014 0.000 0.301 251 S C -0.941 173.372 174.600 -0.478 0.000 1.116 251 S CA -0.704 57.300 58.200 -0.327 0.000 1.093 251 S CB 0.503 63.613 63.200 -0.151 0.000 1.017 251 S HN 0.523 nan 8.310 nan 0.000 0.482 252 H N 2.937 121.996 119.070 -0.018 0.000 2.800 252 H HA 0.243 4.790 4.556 -0.014 0.000 0.322 252 H C -0.256 175.178 175.328 0.177 0.000 0.979 252 H CA -0.594 55.504 56.048 0.083 0.000 1.277 252 H CB 1.054 30.836 29.762 0.033 0.000 1.484 252 H HN 0.629 nan 8.280 nan 0.000 0.512 253 E N 1.327 121.672 120.200 0.241 0.000 2.452 253 E HA 0.006 4.347 4.350 -0.014 0.000 0.261 253 E C 1.030 177.715 176.600 0.141 0.000 0.987 253 E CA 1.322 57.812 56.400 0.149 0.000 0.926 253 E CB 0.598 30.358 29.700 0.100 0.000 0.934 253 E HN 1.043 nan 8.360 nan 0.000 0.452 254 G N 3.833 112.653 108.800 0.033 0.000 2.267 254 G HA2 -0.323 3.629 3.960 -0.014 0.000 0.257 254 G HA3 -0.323 3.629 3.960 -0.014 0.000 0.257 254 G C -0.032 174.771 174.900 -0.163 0.000 0.998 254 G CA 0.507 45.556 45.100 -0.085 0.000 0.620 254 G HN 0.537 nan 8.290 nan 0.000 0.529 255 Y N 2.696 123.000 120.300 0.008 0.000 2.304 255 Y HA 0.481 5.022 4.550 -0.014 0.000 0.327 255 Y C 1.130 176.930 175.900 -0.168 0.000 1.209 255 Y CA -0.066 58.001 58.100 -0.055 0.000 1.299 255 Y CB 0.955 39.335 38.460 -0.132 0.000 1.249 255 Y HN 0.428 nan 8.280 nan 0.000 0.519 256 D N -0.550 119.905 120.400 0.092 0.000 2.509 256 D HA 0.079 4.710 4.640 -0.014 0.000 0.275 256 D C 0.372 176.798 176.300 0.209 0.000 1.189 256 D CA -0.146 53.921 54.000 0.112 0.000 1.098 256 D CB -0.068 40.822 40.800 0.151 0.000 1.177 256 D HN 0.632 nan 8.370 nan 0.000 0.599 257 H N -1.538 117.698 119.070 0.276 0.000 2.551 257 H HA 0.260 4.808 4.556 -0.014 0.000 0.271 257 H C 0.256 175.885 175.328 0.502 0.000 0.984 257 H CA 0.373 56.712 56.048 0.485 0.000 1.164 257 H CB 0.061 30.180 29.762 0.595 0.000 1.437 257 H HN 0.346 nan 8.280 nan 0.000 0.550 258 S N -1.412 114.550 115.700 0.436 0.000 2.655 258 S HA -0.033 4.429 4.470 -0.014 0.000 0.265 258 S C 0.925 175.565 174.600 0.067 0.000 1.240 258 S CA -0.624 57.770 58.200 0.323 0.000 0.986 258 S CB 0.337 63.800 63.200 0.438 0.000 0.985 258 S HN 0.286 nan 8.310 nan 0.000 0.562 259 Y N 0.146 120.391 120.300 -0.092 0.000 2.483 259 Y HA -0.058 4.484 4.550 -0.014 0.000 0.291 259 Y C 1.807 177.532 175.900 -0.293 0.000 1.143 259 Y CA 1.265 59.184 58.100 -0.303 0.000 1.289 259 Y CB -0.837 37.395 38.460 -0.379 0.000 0.983 259 Y HN 0.711 nan 8.280 nan 0.000 0.556 260 Y N -2.159 118.202 120.300 0.102 0.000 2.181 260 Y HA -0.299 4.243 4.550 -0.014 0.000 0.288 260 Y C 2.311 178.320 175.900 0.182 0.000 1.146 260 Y CA 1.521 59.687 58.100 0.109 0.000 1.164 260 Y CB -0.934 37.610 38.460 0.140 0.000 0.982 260 Y HN 0.185 nan 8.280 nan 0.000 0.515 261 F N 0.280 120.370 119.950 0.233 0.000 2.113 261 F HA -0.170 4.349 4.527 -0.014 0.000 0.297 261 F C 1.885 177.677 175.800 -0.014 0.000 1.103 261 F CA 0.980 59.116 58.000 0.227 0.000 1.248 261 F CB -0.854 38.314 39.000 0.281 0.000 0.999 261 F HN -0.072 nan 8.300 nan 0.000 0.475 262 I N 1.319 121.529 120.570 -0.599 0.000 2.163 262 I HA -0.252 3.910 4.170 -0.014 0.000 0.243 262 I C 2.759 178.398 176.117 -0.797 0.000 1.085 262 I CA 1.697 62.241 61.300 -1.261 0.000 1.347 262 I CB -1.592 35.507 38.000 -1.501 0.000 1.044 262 I HN 0.226 nan 8.210 nan 0.000 0.408 263 A N -0.667 121.851 122.820 -0.503 0.000 1.972 263 A HA -0.183 4.128 4.320 -0.014 0.000 0.219 263 A C 2.470 179.862 177.584 -0.320 0.000 1.169 263 A CA 2.003 53.814 52.037 -0.377 0.000 0.635 263 A CB -0.899 17.931 19.000 -0.283 0.000 0.810 263 A HN 0.422 nan 8.150 nan 0.000 0.446 264 S N -1.344 114.163 115.700 -0.321 0.000 2.419 264 S HA -0.055 4.406 4.470 -0.014 0.000 0.233 264 S C 0.671 174.684 174.600 -0.978 0.000 1.016 264 S CA 1.301 59.151 58.200 -0.584 0.000 0.974 264 S CB -0.324 62.505 63.200 -0.618 0.000 0.786 264 S HN 0.612 nan 8.310 nan 0.000 0.492 265 F N -1.184 118.653 119.950 -0.187 0.000 2.825 265 F HA 0.435 4.954 4.527 -0.015 0.000 0.322 265 F C 1.088 176.971 175.800 0.138 0.000 1.127 265 F CA -0.733 57.238 58.000 -0.048 0.000 1.164 265 F CB -0.024 38.903 39.000 -0.121 0.000 1.101 265 F HN 0.039 nan 8.300 nan 0.000 0.529 266 I N 0.984 121.611 120.570 0.095 0.000 2.394 266 I HA -0.184 3.977 4.170 -0.014 0.000 0.251 266 I C 2.074 178.295 176.117 0.174 0.000 1.136 266 I CA 1.882 63.249 61.300 0.112 0.000 1.425 266 I CB -0.270 37.605 38.000 -0.209 0.000 1.079 266 I HN 0.139 nan 8.210 nan 0.000 0.425 267 E N 0.154 120.395 120.200 0.068 0.000 2.110 267 E HA -0.240 4.101 4.350 -0.014 0.000 0.193 267 E C 1.689 178.383 176.600 0.156 0.000 0.988 267 E CA 1.382 57.824 56.400 0.070 0.000 0.804 267 E CB -0.212 29.484 29.700 -0.007 0.000 0.745 267 E HN 0.536 nan 8.360 nan 0.000 0.458 268 D N 0.021 120.548 120.400 0.212 0.000 2.123 268 D HA -0.159 4.472 4.640 -0.014 0.000 0.196 268 D C 1.814 178.241 176.300 0.212 0.000 0.992 268 D CA 1.109 55.233 54.000 0.207 0.000 0.833 268 D CB -0.346 40.591 40.800 0.228 0.000 0.954 268 D HN 0.390 nan 8.370 nan 0.000 0.455 269 H N -0.070 119.103 119.070 0.171 0.000 2.363 269 H HA 0.033 4.580 4.556 -0.015 0.000 0.301 269 H C 2.412 177.949 175.328 0.349 0.000 1.074 269 H CA 0.535 56.718 56.048 0.224 0.000 1.354 269 H CB 0.060 30.035 29.762 0.355 0.000 1.397 269 H HN 0.124 nan 8.280 nan 0.000 0.516 270 L N 0.452 121.928 121.223 0.421 0.000 2.042 270 L HA -0.191 4.140 4.340 -0.014 0.000 0.210 270 L C 2.769 179.790 176.870 0.252 0.000 1.076 270 L CA 1.190 56.227 54.840 0.328 0.000 0.749 270 L CB -0.298 41.878 42.059 0.194 0.000 0.893 270 L HN 0.180 nan 8.230 nan 0.000 0.432 271 R N -0.868 119.748 120.500 0.194 0.000 2.092 271 R HA -0.157 4.175 4.340 -0.014 0.000 0.231 271 R C 2.300 178.678 176.300 0.130 0.000 1.119 271 R CA 1.446 57.624 56.100 0.130 0.000 0.970 271 R CB -0.519 29.840 30.300 0.098 0.000 0.864 271 R HN 0.245 nan 8.270 nan 0.000 0.440 272 F N 1.542 121.489 119.950 -0.004 0.000 2.075 272 F HA -0.238 4.281 4.527 -0.015 0.000 0.297 272 F C 2.399 178.215 175.800 0.026 0.000 1.113 272 F CA 1.675 59.640 58.000 -0.058 0.000 1.218 272 F CB -0.264 38.607 39.000 -0.215 0.000 0.984 272 F HN 0.032 nan 8.300 nan 0.000 0.472 273 H N -0.975 118.237 119.070 0.237 0.000 2.353 273 H HA -0.128 4.420 4.556 -0.014 0.000 0.300 273 H C 2.649 178.016 175.328 0.064 0.000 1.090 273 H CA 1.444 57.581 56.048 0.148 0.000 1.327 273 H CB -0.914 29.005 29.762 0.261 0.000 1.383 273 H HN 0.329 nan 8.280 nan 0.000 0.508 274 S N 0.623 116.425 115.700 0.169 0.000 2.374 274 S HA -0.171 4.290 4.470 -0.014 0.000 0.227 274 S C 1.959 176.540 174.600 -0.032 0.000 1.037 274 S CA 1.329 59.572 58.200 0.073 0.000 1.024 274 S CB -0.045 63.191 63.200 0.060 0.000 0.861 274 S HN 0.418 nan 8.310 nan 0.000 0.456 275 N N -0.032 118.579 118.700 -0.149 0.000 2.149 275 N HA -0.079 4.652 4.740 -0.014 0.000 0.188 275 N C 1.257 176.490 175.510 -0.461 0.000 1.019 275 N CA 1.493 54.330 53.050 -0.355 0.000 0.857 275 N CB -0.485 37.671 38.487 -0.552 0.000 0.997 275 N HN 0.577 nan 8.380 nan 0.000 0.426 276 Y N 0.222 120.435 120.300 -0.146 0.000 2.476 276 Y HA 0.243 4.784 4.550 -0.015 0.000 0.283 276 Y C 2.092 177.972 175.900 -0.034 0.000 1.109 276 Y CA 0.056 58.090 58.100 -0.108 0.000 1.246 276 Y CB -0.216 38.145 38.460 -0.165 0.000 1.068 276 Y HN -0.065 nan 8.280 nan 0.000 0.552 277 L N -0.187 121.109 121.223 0.122 0.000 2.141 277 L HA -0.135 4.197 4.340 -0.014 0.000 0.209 277 L C 0.197 177.095 176.870 0.047 0.000 1.094 277 L CA 0.588 55.484 54.840 0.093 0.000 0.763 277 L CB -0.403 41.714 42.059 0.097 0.000 0.908 277 L HN 0.123 nan 8.230 nan 0.000 0.437 278 N N 0.918 119.627 118.700 0.015 0.000 2.497 278 N HA 0.388 5.120 4.740 -0.014 0.000 0.271 278 N C 0.322 175.827 175.510 -0.007 0.000 1.142 278 N CA 0.810 53.859 53.050 -0.002 0.000 0.965 278 N CB 1.021 39.495 38.487 -0.021 0.000 1.077 278 N HN 0.259 nan 8.380 nan 0.000 0.462 279 A N 0.000 122.820 122.820 -0.000 0.000 2.254 279 A HA 0.000 4.311 4.320 -0.014 0.000 0.244 279 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 279 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486