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 1h00_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEXXYGVVYK ARNKLTGEVV ALKKIXXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AXXXXXXXXX XEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.392 32.600 -0.347 0.000 1.302 2 E N 0.416 120.575 120.200 -0.069 0.000 2.401 2 E HA -0.100 4.253 4.350 0.006 0.000 0.199 2 E C 0.634 177.159 176.600 -0.124 0.000 1.023 2 E CA 1.102 57.456 56.400 -0.077 0.000 0.859 2 E CB -0.393 29.266 29.700 -0.068 0.000 0.780 2 E HN 0.514 nan 8.360 nan 0.000 0.523 3 N N -0.072 118.511 118.700 -0.195 0.000 2.461 3 N HA 0.059 4.802 4.740 0.006 0.000 0.188 3 N C -0.664 174.434 175.510 -0.687 0.000 1.134 3 N CA 0.394 53.188 53.050 -0.426 0.000 0.878 3 N CB 0.083 38.241 38.487 -0.547 0.000 0.972 3 N HN 0.089 nan 8.380 nan 0.000 0.456 4 F N 0.232 120.113 119.950 -0.114 0.000 2.551 4 F HA 0.335 4.866 4.527 0.006 0.000 0.316 4 F C 0.259 175.991 175.800 -0.112 0.000 1.089 4 F CA -0.996 56.937 58.000 -0.111 0.000 0.915 4 F CB 1.878 40.798 39.000 -0.134 0.000 1.186 4 F HN -0.275 nan 8.300 nan 0.000 0.456 5 Q N 3.806 123.667 119.800 0.101 0.000 2.357 5 Q HA 0.354 4.698 4.340 0.006 0.000 0.266 5 Q C -1.105 174.905 176.000 0.018 0.000 1.021 5 Q CA -0.805 55.012 55.803 0.022 0.000 0.784 5 Q CB 1.133 29.869 28.738 -0.004 0.000 1.243 5 Q HN 0.602 nan 8.270 nan 0.000 0.465 6 K N 2.194 122.576 120.400 -0.030 0.000 2.382 6 K HA 0.066 4.390 4.320 0.006 0.000 0.275 6 K C 0.302 176.916 176.600 0.024 0.000 1.009 6 K CA -0.205 56.065 56.287 -0.029 0.000 0.970 6 K CB 1.277 33.678 32.500 -0.164 0.000 0.934 6 K HN 0.452 nan 8.250 nan 0.000 0.479 7 V N 1.487 121.435 119.914 0.057 0.000 2.806 7 V HA -0.018 4.106 4.120 0.006 0.000 0.239 7 V C 0.205 176.348 176.094 0.082 0.000 1.113 7 V CA 0.862 63.185 62.300 0.038 0.000 1.137 7 V CB -0.118 31.694 31.823 -0.020 0.000 0.865 7 V HN 0.996 nan 8.190 nan 0.000 0.482 8 E N -0.924 119.360 120.200 0.139 0.000 2.409 8 E HA 0.530 4.884 4.350 0.006 0.000 0.280 8 E C -0.907 175.761 176.600 0.115 0.000 1.079 8 E CA -0.670 55.811 56.400 0.135 0.000 0.840 8 E CB 1.363 31.102 29.700 0.065 0.000 1.309 8 E HN -0.013 nan 8.360 nan 0.000 0.447 9 K N 1.801 122.173 120.400 -0.046 0.000 2.316 9 K HA 0.348 4.672 4.320 0.006 0.000 0.289 9 K C 0.498 176.996 176.600 -0.169 0.000 1.070 9 K CA -0.124 55.954 56.287 -0.349 0.000 0.928 9 K CB -0.363 31.904 32.500 -0.388 0.000 1.039 9 K HN 0.523 nan 8.250 nan 0.000 0.480 10 I N 0.838 121.323 120.570 -0.142 0.000 2.500 10 I HA 0.147 4.321 4.170 0.006 0.000 0.252 10 I C 1.325 177.398 176.117 -0.074 0.000 1.142 10 I CA 1.384 62.660 61.300 -0.039 0.000 1.451 10 I CB 0.245 38.266 38.000 0.035 0.000 1.093 10 I HN 0.900 nan 8.210 nan 0.000 0.430 11 G N -0.329 108.394 108.800 -0.128 0.000 2.360 11 G HA2 0.461 4.424 3.960 0.006 0.000 0.276 11 G HA3 0.461 4.424 3.960 0.006 0.000 0.276 11 G C -1.367 173.466 174.900 -0.112 0.000 1.256 11 G CA 0.001 45.038 45.100 -0.105 0.000 0.890 11 G HN 0.154 nan 8.290 nan 0.000 0.486 16 G N -0.836 107.972 108.800 0.014 0.000 2.362 16 G HA2 0.472 4.435 3.960 0.006 0.000 0.656 16 G HA3 0.472 4.435 3.960 0.006 0.000 0.656 16 G C -0.737 174.184 174.900 0.033 0.000 1.376 16 G CA 0.126 45.241 45.100 0.026 0.000 0.971 16 G HN 1.648 nan 8.290 nan 0.000 0.636 17 V N -0.189 119.761 119.914 0.059 0.000 2.775 17 V HA 0.664 4.787 4.120 0.006 0.000 0.299 17 V C 0.329 176.470 176.094 0.078 0.000 1.062 17 V CA -0.107 62.213 62.300 0.034 0.000 1.063 17 V CB 1.363 33.231 31.823 0.075 0.000 0.994 17 V HN 1.150 nan 8.190 nan 0.000 0.483 18 V N 6.846 126.735 119.914 -0.042 0.000 2.540 18 V HA 0.538 4.661 4.120 0.006 0.000 0.302 18 V C -1.115 174.937 176.094 -0.070 0.000 1.035 18 V CA -0.604 61.723 62.300 0.046 0.000 0.873 18 V CB 1.562 33.405 31.823 0.032 0.000 0.992 18 V HN 0.845 nan 8.190 nan 0.000 0.428 19 Y N 1.970 122.309 120.300 0.065 0.000 2.524 19 Y HA 0.522 5.075 4.550 0.005 0.000 0.344 19 Y C 0.218 176.145 175.900 0.045 0.000 1.012 19 Y CA -1.000 57.129 58.100 0.048 0.000 1.068 19 Y CB 1.848 40.325 38.460 0.028 0.000 1.249 19 Y HN 0.489 nan 8.280 nan 0.000 0.468 20 K N 1.873 122.381 120.400 0.181 0.000 2.234 20 K HA 0.797 5.121 4.320 0.006 0.000 0.282 20 K C -1.112 175.488 176.600 -0.000 0.000 1.039 20 K CA -0.177 56.116 56.287 0.011 0.000 0.928 20 K CB 0.474 32.897 32.500 -0.129 0.000 1.039 20 K HN 0.822 nan 8.250 nan 0.000 0.470 21 A N 4.159 126.950 122.820 -0.048 0.000 2.566 21 A HA 0.578 4.902 4.320 0.006 0.000 0.292 21 A C -1.384 176.213 177.584 0.022 0.000 1.112 21 A CA -0.901 51.139 52.037 0.005 0.000 0.707 21 A CB 1.528 20.541 19.000 0.022 0.000 1.302 21 A HN 0.808 nan 8.150 nan 0.000 0.409 22 R N 0.999 121.549 120.500 0.084 0.000 2.494 22 R HA 0.308 4.651 4.340 0.006 0.000 0.305 22 R C -0.848 175.536 176.300 0.140 0.000 0.959 22 R CA -0.670 55.474 56.100 0.073 0.000 0.864 22 R CB 1.031 31.334 30.300 0.006 0.000 1.159 22 R HN 0.797 nan 8.270 nan 0.000 0.446 23 N N 3.447 122.206 118.700 0.098 0.000 2.399 23 N HA -0.007 4.736 4.740 0.006 0.000 0.259 23 N C 0.122 175.525 175.510 -0.177 0.000 1.160 23 N CA 0.345 53.307 53.050 -0.148 0.000 0.946 23 N CB 0.948 39.383 38.487 -0.087 0.000 1.156 23 N HN 0.594 nan 8.380 nan 0.000 0.489 24 K N 2.889 123.146 120.400 -0.238 0.000 2.286 24 K HA -0.198 4.126 4.320 0.006 0.000 0.203 24 K C 1.792 178.307 176.600 -0.141 0.000 1.045 24 K CA 1.649 57.840 56.287 -0.161 0.000 0.935 24 K CB -0.166 32.235 32.500 -0.166 0.000 0.737 24 K HN 0.491 nan 8.250 nan 0.000 0.460 25 L N 0.217 121.334 121.223 -0.176 0.000 2.185 25 L HA -0.010 4.334 4.340 0.006 0.000 0.198 25 L C 2.563 179.380 176.870 -0.088 0.000 1.079 25 L CA 1.975 56.739 54.840 -0.127 0.000 0.780 25 L CB -1.771 40.203 42.059 -0.143 0.000 0.955 25 L HN 0.411 nan 8.230 nan 0.000 0.462 26 T N -4.223 110.279 114.554 -0.085 0.000 3.054 26 T HA 0.332 4.686 4.350 0.006 0.000 0.259 26 T C 1.736 176.419 174.700 -0.029 0.000 1.092 26 T CA 1.244 63.317 62.100 -0.045 0.000 1.121 26 T CB -0.082 68.770 68.868 -0.027 0.000 0.912 26 T HN 2.130 nan 8.240 nan 0.000 0.489 27 G N 1.388 110.166 108.800 -0.037 0.000 2.159 27 G HA2 -0.282 3.682 3.960 0.006 0.000 0.256 27 G HA3 -0.282 3.682 3.960 0.006 0.000 0.256 27 G C -0.160 174.740 174.900 -0.000 0.000 0.977 27 G CA 0.267 45.354 45.100 -0.021 0.000 0.652 27 G HN 0.890 nan 8.290 nan 0.000 0.531 28 E N 0.299 120.509 120.200 0.015 0.000 2.360 28 E HA 0.415 4.769 4.350 0.006 0.000 0.269 28 E C 0.217 176.847 176.600 0.050 0.000 1.022 28 E CA -0.482 55.944 56.400 0.043 0.000 0.887 28 E CB 0.765 30.505 29.700 0.066 0.000 0.990 28 E HN 0.118 nan 8.360 nan 0.000 0.426 29 V N 5.966 125.892 119.914 0.020 0.000 2.407 29 V HA 0.316 4.440 4.120 0.006 0.000 0.278 29 V C 0.221 176.311 176.094 -0.007 0.000 1.037 29 V CA -0.241 62.023 62.300 -0.061 0.000 0.900 29 V CB 0.935 32.649 31.823 -0.182 0.000 0.983 29 V HN 0.585 nan 8.190 nan 0.000 0.459 30 V N 2.297 122.205 119.914 -0.009 0.000 3.156 30 V HA 1.020 5.144 4.120 0.006 0.000 0.310 30 V C -0.285 175.886 176.094 0.128 0.000 1.234 30 V CA -1.044 61.319 62.300 0.105 0.000 1.065 30 V CB 2.056 33.931 31.823 0.087 0.000 1.088 30 V HN 0.982 nan 8.190 nan 0.000 0.451 31 A N 1.742 124.712 122.820 0.249 0.000 2.258 31 A HA 0.810 5.133 4.320 0.006 0.000 0.316 31 A C -0.926 176.769 177.584 0.186 0.000 1.279 31 A CA -0.428 51.776 52.037 0.279 0.000 0.876 31 A CB 0.732 19.925 19.000 0.321 0.000 1.170 31 A HN 1.329 nan 8.150 nan 0.000 0.520 32 L N 2.606 123.900 121.223 0.118 0.000 2.265 32 L HA 0.499 4.843 4.340 0.006 0.000 0.289 32 L C 0.042 177.031 176.870 0.200 0.000 1.033 32 L CA -0.063 54.806 54.840 0.048 0.000 0.814 32 L CB 1.047 43.038 42.059 -0.113 0.000 1.203 32 L HN 0.635 nan 8.230 nan 0.000 0.423 33 K N 4.387 124.921 120.400 0.223 0.000 2.293 33 K HA 0.648 4.972 4.320 0.006 0.000 0.267 33 K C -0.735 175.985 176.600 0.199 0.000 1.010 33 K CA -0.502 55.926 56.287 0.236 0.000 0.875 33 K CB 0.903 33.576 32.500 0.288 0.000 1.106 33 K HN 0.581 nan 8.250 nan 0.000 0.450 34 K N 5.902 126.412 120.400 0.182 0.000 2.264 34 K HA 0.238 4.562 4.320 0.006 0.000 0.277 34 K C 0.082 176.653 176.600 -0.048 0.000 1.067 34 K CA -0.589 55.706 56.287 0.012 0.000 0.900 34 K CB 0.072 32.639 32.500 0.111 0.000 1.124 34 K HN 0.467 nan 8.250 nan 0.000 0.469 45 P HA 0.194 nan 4.420 nan 0.000 0.268 45 P C 0.958 178.221 177.300 -0.061 0.000 1.208 45 P CA 0.242 63.322 63.100 -0.034 0.000 0.777 45 P CB 1.016 32.700 31.700 -0.026 0.000 0.875 46 S N 0.108 115.790 115.700 -0.031 0.000 2.362 46 S HA -0.147 4.327 4.470 0.006 0.000 0.221 46 S C 1.999 176.579 174.600 -0.033 0.000 1.032 46 S CA 1.407 59.589 58.200 -0.031 0.000 0.973 46 S CB -1.532 61.666 63.200 -0.002 0.000 0.849 46 S HN 0.662 nan 8.310 nan 0.000 0.465 47 T N 1.961 116.503 114.554 -0.021 0.000 2.760 47 T HA -0.116 4.238 4.350 0.006 0.000 0.269 47 T C 1.809 176.495 174.700 -0.023 0.000 1.047 47 T CA 1.758 63.849 62.100 -0.015 0.000 1.139 47 T CB -0.896 67.968 68.868 -0.007 0.000 0.855 47 T HN 0.585 nan 8.240 nan 0.000 0.471 48 A N 1.492 124.290 122.820 -0.038 0.000 1.873 48 A HA 0.076 4.400 4.320 0.006 0.000 0.215 48 A C 2.280 179.827 177.584 -0.062 0.000 1.186 48 A CA 1.297 53.306 52.037 -0.046 0.000 0.616 48 A CB -0.576 18.387 19.000 -0.062 0.000 0.823 48 A HN 0.543 nan 8.150 nan 0.000 0.442 49 I N 0.301 120.813 120.570 -0.096 0.000 2.264 49 I HA -0.289 3.885 4.170 0.006 0.000 0.248 49 I C 3.169 179.257 176.117 -0.047 0.000 1.111 49 I CA 1.935 63.173 61.300 -0.102 0.000 1.382 49 I CB -1.843 36.082 38.000 -0.126 0.000 1.060 49 I HN 0.530 nan 8.210 nan 0.000 0.418 50 R N 0.935 121.417 120.500 -0.031 0.000 2.066 50 R HA -0.122 4.221 4.340 0.006 0.000 0.232 50 R C 2.399 178.693 176.300 -0.009 0.000 1.131 50 R CA 1.928 58.020 56.100 -0.013 0.000 0.955 50 R CB -1.801 28.495 30.300 -0.007 0.000 0.851 50 R HN 0.544 nan 8.270 nan 0.000 0.432 51 E N 1.154 121.349 120.200 -0.008 0.000 2.077 51 E HA -0.045 4.309 4.350 0.006 0.000 0.193 51 E C 2.064 178.664 176.600 0.001 0.000 0.989 51 E CA 1.363 57.764 56.400 0.001 0.000 0.800 51 E CB -0.350 29.354 29.700 0.007 0.000 0.746 51 E HN 0.515 nan 8.360 nan 0.000 0.452 52 I N 1.573 122.138 120.570 -0.009 0.000 2.226 52 I HA -0.169 4.005 4.170 0.006 0.000 0.245 52 I C 2.577 178.685 176.117 -0.015 0.000 1.100 52 I CA 1.693 62.988 61.300 -0.010 0.000 1.374 52 I CB -1.216 36.769 38.000 -0.026 0.000 1.057 52 I HN 0.210 nan 8.210 nan 0.000 0.413 53 S N 1.006 116.697 115.700 -0.016 0.000 2.400 53 S HA -0.099 4.374 4.470 0.006 0.000 0.232 53 S C 2.099 176.696 174.600 -0.005 0.000 1.025 53 S CA 1.025 59.219 58.200 -0.011 0.000 0.993 53 S CB -0.280 62.917 63.200 -0.005 0.000 0.808 53 S HN 0.388 nan 8.310 nan 0.000 0.478 54 L N 0.900 122.122 121.223 -0.002 0.000 2.093 54 L HA -0.029 4.314 4.340 0.006 0.000 0.208 54 L C 2.072 178.938 176.870 -0.006 0.000 1.085 54 L CA 0.890 55.732 54.840 0.004 0.000 0.755 54 L CB -0.562 41.503 42.059 0.009 0.000 0.904 54 L HN 0.296 nan 8.230 nan 0.000 0.435 55 L N -0.035 121.179 121.223 -0.015 0.000 2.191 55 L HA -0.212 4.132 4.340 0.006 0.000 0.212 55 L C 2.542 179.392 176.870 -0.034 0.000 1.103 55 L CA 1.076 55.892 54.840 -0.039 0.000 0.769 55 L CB -0.531 41.516 42.059 -0.021 0.000 0.908 55 L HN 0.282 nan 8.230 nan 0.000 0.438 56 K N 0.137 120.523 120.400 -0.023 0.000 2.360 56 K HA -0.151 4.173 4.320 0.006 0.000 0.201 56 K C 1.539 178.134 176.600 -0.007 0.000 1.046 56 K CA 0.942 57.215 56.287 -0.023 0.000 0.945 56 K CB 0.275 32.760 32.500 -0.025 0.000 0.750 56 K HN 0.247 nan 8.250 nan 0.000 0.464 57 E N 0.198 120.399 120.200 0.002 0.000 2.452 57 E HA -0.035 4.319 4.350 0.006 0.000 0.197 57 E C 0.070 176.693 176.600 0.038 0.000 1.022 57 E CA 0.047 56.461 56.400 0.024 0.000 0.890 57 E CB 0.188 29.911 29.700 0.037 0.000 0.918 57 E HN 0.121 nan 8.360 nan 0.000 0.496 58 L N 3.351 124.578 121.223 0.007 0.000 2.376 58 L HA 0.099 4.443 4.340 0.006 0.000 0.250 58 L C -0.674 176.231 176.870 0.058 0.000 1.335 58 L CA 0.070 54.928 54.840 0.029 0.000 1.214 58 L CB -0.631 41.368 42.059 -0.101 0.000 1.395 58 L HN -0.191 nan 8.230 nan 0.000 0.424 59 N N 2.750 121.483 118.700 0.055 0.000 2.419 59 N HA 0.355 5.099 4.740 0.006 0.000 0.277 59 N C -1.015 174.315 175.510 -0.301 0.000 1.006 59 N CA -0.338 52.669 53.050 -0.071 0.000 0.923 59 N CB 1.266 39.723 38.487 -0.050 0.000 1.140 59 N HN 0.481 nan 8.380 nan 0.000 0.488 60 H N 2.253 121.066 119.070 -0.429 0.000 3.079 60 H HA 0.189 4.748 4.556 0.006 0.000 0.356 60 H C -2.199 172.953 175.328 -0.293 0.000 1.221 60 H CA -1.140 54.553 56.048 -0.592 0.000 1.185 60 H CB 2.774 31.959 29.762 -0.962 0.000 1.882 60 H HN 0.221 nan 8.280 nan 0.000 0.543 61 P HA -0.094 nan 4.420 nan 0.000 0.221 61 P C -0.031 177.246 177.300 -0.037 0.000 1.145 61 P CA 1.183 64.129 63.100 -0.256 0.000 0.795 61 P CB 0.385 31.883 31.700 -0.336 0.000 0.775 62 N N -0.751 118.076 118.700 0.212 0.000 2.273 62 N HA 0.254 4.998 4.740 0.006 0.000 0.231 62 N C -0.032 175.554 175.510 0.127 0.000 1.134 62 N CA -0.109 53.031 53.050 0.150 0.000 0.856 62 N CB 0.255 38.824 38.487 0.137 0.000 1.068 62 N HN 0.166 nan 8.380 nan 0.000 0.510 63 I N 0.898 121.544 120.570 0.127 0.000 2.466 63 I HA 0.240 4.414 4.170 0.006 0.000 0.289 63 I C -0.265 175.909 176.117 0.096 0.000 1.026 63 I CA -1.130 60.257 61.300 0.146 0.000 1.078 63 I CB 2.229 40.269 38.000 0.067 0.000 1.249 63 I HN -0.232 nan 8.210 nan 0.000 0.429 64 V N 6.465 126.449 119.914 0.115 0.000 2.509 64 V HA -0.063 4.061 4.120 0.006 0.000 0.297 64 V C 0.742 176.940 176.094 0.172 0.000 1.014 64 V CA 0.065 62.418 62.300 0.089 0.000 1.127 64 V CB 0.239 32.065 31.823 0.006 0.000 0.925 64 V HN 0.673 nan 8.190 nan 0.000 0.480 65 K N 4.661 125.149 120.400 0.147 0.000 2.416 65 K HA 0.146 4.470 4.320 0.006 0.000 0.283 65 K C -0.411 176.327 176.600 0.230 0.000 1.037 65 K CA -0.650 55.722 56.287 0.141 0.000 0.995 65 K CB 0.470 33.014 32.500 0.072 0.000 0.938 65 K HN 0.518 nan 8.250 nan 0.000 0.475 66 L N 7.190 128.496 121.223 0.139 0.000 2.295 66 L HA 0.134 4.478 4.340 0.006 0.000 0.288 66 L C 0.474 177.281 176.870 -0.105 0.000 1.079 66 L CA 0.284 55.067 54.840 -0.094 0.000 0.830 66 L CB 0.418 42.402 42.059 -0.124 0.000 1.200 66 L HN 0.834 nan 8.230 nan 0.000 0.438 67 L N 2.830 123.983 121.223 -0.116 0.000 2.023 67 L HA 0.126 4.469 4.340 0.006 0.000 0.205 67 L C 0.258 177.094 176.870 -0.057 0.000 1.073 67 L CA 0.862 55.674 54.840 -0.047 0.000 0.745 67 L CB -0.163 41.896 42.059 0.001 0.000 0.900 67 L HN 0.603 nan 8.230 nan 0.000 0.435 68 D N -1.848 118.489 120.400 -0.106 0.000 2.609 68 D HA 0.358 5.002 4.640 0.006 0.000 0.239 68 D C -1.327 174.913 176.300 -0.100 0.000 1.229 68 D CA -0.239 53.724 54.000 -0.061 0.000 0.808 68 D CB 3.590 44.403 40.800 0.021 0.000 1.448 68 D HN -0.367 nan 8.370 nan 0.000 0.433 69 V N 2.280 122.168 119.914 -0.043 0.000 2.350 69 V HA 0.422 4.546 4.120 0.006 0.000 0.285 69 V C 0.104 176.231 176.094 0.056 0.000 1.014 69 V CA -0.566 61.720 62.300 -0.024 0.000 0.831 69 V CB 1.181 32.987 31.823 -0.029 0.000 1.000 69 V HN 0.362 nan 8.190 nan 0.000 0.433 70 I N 4.768 125.402 120.570 0.108 0.000 2.307 70 I HA 0.340 4.513 4.170 0.006 0.000 0.289 70 I C -0.355 175.919 176.117 0.261 0.000 1.021 70 I CA -0.445 60.961 61.300 0.177 0.000 1.224 70 I CB 0.770 38.886 38.000 0.193 0.000 1.376 70 I HN 0.615 nan 8.210 nan 0.000 0.470 71 H N 6.012 125.137 119.070 0.091 0.000 2.683 71 H HA 0.455 5.014 4.556 0.006 0.000 0.270 71 H C -0.604 174.770 175.328 0.078 0.000 1.201 71 H CA -0.589 55.502 56.048 0.072 0.000 1.277 71 H CB 0.469 30.251 29.762 0.035 0.000 1.400 71 H HN 0.665 nan 8.280 nan 0.000 0.504 72 T N 0.002 114.570 114.554 0.024 0.000 2.901 72 T HA 0.539 4.892 4.350 0.006 0.000 0.293 72 T C 0.554 175.239 174.700 -0.024 0.000 1.084 72 T CA -0.354 61.717 62.100 -0.049 0.000 1.008 72 T CB 1.205 70.102 68.868 0.048 0.000 1.170 72 T HN 0.545 nan 8.240 nan 0.000 0.509 73 E N -1.208 118.968 120.200 -0.041 0.000 2.365 73 E HA -0.275 4.078 4.350 0.006 0.000 0.237 73 E C 0.845 177.440 176.600 -0.007 0.000 1.238 73 E CA 2.019 58.414 56.400 -0.008 0.000 0.718 73 E CB -2.901 26.826 29.700 0.045 0.000 1.218 73 E HN 2.614 nan 8.360 nan 0.000 0.387 74 N N -3.764 114.893 118.700 -0.071 0.000 2.721 74 N HA 0.245 4.989 4.740 0.006 0.000 0.249 74 N C 0.558 176.128 175.510 0.101 0.000 1.072 74 N CA 2.681 55.745 53.050 0.022 0.000 0.710 74 N CB -2.476 36.029 38.487 0.030 0.000 0.993 74 N HN 2.517 nan 8.380 nan 0.000 0.547 75 K N -0.866 119.599 120.400 0.109 0.000 2.435 75 K HA 0.951 5.275 4.320 0.006 0.000 0.251 75 K C -0.695 175.936 176.600 0.052 0.000 0.954 75 K CA -0.162 56.140 56.287 0.024 0.000 0.820 75 K CB 1.743 34.213 32.500 -0.050 0.000 1.292 75 K HN 1.360 nan 8.250 nan 0.000 0.436 76 L N 1.586 122.716 121.223 -0.155 0.000 2.333 76 L HA 0.757 5.101 4.340 0.006 0.000 0.280 76 L C -1.655 175.012 176.870 -0.339 0.000 1.004 76 L CA -0.762 54.004 54.840 -0.123 0.000 0.820 76 L CB 1.155 43.153 42.059 -0.102 0.000 1.247 76 L HN 0.715 nan 8.230 nan 0.000 0.416 77 Y N 4.992 125.308 120.300 0.027 0.000 2.409 77 Y HA 0.633 5.186 4.550 0.005 0.000 0.343 77 Y C -0.651 175.206 175.900 -0.071 0.000 0.973 77 Y CA -0.698 57.392 58.100 -0.017 0.000 1.064 77 Y CB 1.888 40.327 38.460 -0.035 0.000 1.207 77 Y HN 0.361 nan 8.280 nan 0.000 0.452 78 L N 4.211 125.462 121.223 0.047 0.000 2.333 78 L HA 0.645 4.989 4.340 0.006 0.000 0.280 78 L C -1.015 175.701 176.870 -0.256 0.000 1.004 78 L CA -1.136 53.601 54.840 -0.171 0.000 0.820 78 L CB 1.596 43.555 42.059 -0.167 0.000 1.247 78 L HN 0.320 nan 8.230 nan 0.000 0.416 79 V N 3.548 123.234 119.914 -0.381 0.000 2.347 79 V HA 0.424 4.548 4.120 0.006 0.000 0.280 79 V C -0.345 175.534 176.094 -0.358 0.000 1.021 79 V CA -0.311 61.811 62.300 -0.297 0.000 0.847 79 V CB 1.039 32.723 31.823 -0.231 0.000 0.990 79 V HN 0.380 nan 8.190 nan 0.000 0.444 80 F N 2.070 122.026 119.950 0.009 0.000 2.523 80 F HA 0.467 4.997 4.527 0.006 0.000 0.329 80 F C 0.723 176.561 175.800 0.062 0.000 1.061 80 F CA -0.999 57.023 58.000 0.037 0.000 0.967 80 F CB 1.284 40.309 39.000 0.041 0.000 1.218 80 F HN 0.616 nan 8.300 nan 0.000 0.480 81 E N 1.630 122.001 120.200 0.286 0.000 2.415 81 E HA 0.057 4.410 4.350 0.006 0.000 0.262 81 E C -1.430 175.298 176.600 0.213 0.000 1.038 81 E CA -0.285 56.234 56.400 0.198 0.000 0.921 81 E CB 0.688 30.470 29.700 0.137 0.000 0.950 81 E HN 0.483 nan 8.360 nan 0.000 0.438 82 F N 3.965 123.939 119.950 0.040 0.000 2.408 82 F HA 0.420 4.950 4.527 0.005 0.000 0.344 82 F C -1.356 174.413 175.800 -0.051 0.000 1.112 82 F CA -0.756 57.231 58.000 -0.022 0.000 1.096 82 F CB 0.736 39.695 39.000 -0.067 0.000 1.129 82 F HN 0.413 nan 8.300 nan 0.000 0.486 83 L N 5.887 126.571 121.223 -0.898 0.000 2.362 83 L HA 0.339 4.682 4.340 0.006 0.000 0.271 83 L C 0.359 176.575 176.870 -1.089 0.000 1.002 83 L CA -0.440 54.012 54.840 -0.647 0.000 0.818 83 L CB 1.856 43.718 42.059 -0.327 0.000 1.298 83 L HN 0.631 nan 8.230 nan 0.000 0.420 84 H N -0.475 118.274 119.070 -0.534 0.000 2.502 84 H HA 0.134 4.693 4.556 0.006 0.000 0.283 84 H C 0.078 175.286 175.328 -0.199 0.000 1.015 84 H CA 0.704 56.571 56.048 -0.302 0.000 1.298 84 H CB 0.299 30.047 29.762 -0.023 0.000 1.411 84 H HN 0.492 nan 8.280 nan 0.000 0.556 85 Q N 0.581 120.321 119.800 -0.100 0.000 2.418 85 Q HA 0.241 4.585 4.340 0.006 0.000 0.282 85 Q C -1.615 174.315 176.000 -0.116 0.000 1.044 85 Q CA -1.068 54.694 55.803 -0.068 0.000 0.813 85 Q CB 2.061 30.793 28.738 -0.010 0.000 1.428 85 Q HN 0.295 nan 8.270 nan 0.000 0.402 86 D N 0.868 121.222 120.400 -0.077 0.000 2.326 86 D HA 0.184 4.828 4.640 0.006 0.000 0.248 86 D C 0.497 176.776 176.300 -0.035 0.000 1.001 86 D CA -0.738 53.204 54.000 -0.096 0.000 0.961 86 D CB 0.913 41.655 40.800 -0.096 0.000 1.183 86 D HN 0.458 nan 8.370 nan 0.000 0.502 87 L N 0.360 121.545 121.223 -0.063 0.000 2.131 87 L HA -0.062 4.282 4.340 0.006 0.000 0.210 87 L C 1.956 178.884 176.870 0.097 0.000 1.092 87 L CA 1.822 56.679 54.840 0.029 0.000 0.759 87 L CB -0.823 41.207 42.059 -0.048 0.000 0.903 87 L HN 0.577 nan 8.230 nan 0.000 0.435 88 K N 0.365 120.784 120.400 0.031 0.000 2.026 88 K HA -0.246 4.077 4.320 0.006 0.000 0.208 88 K C 2.245 178.884 176.600 0.066 0.000 1.048 88 K CA 2.048 58.361 56.287 0.044 0.000 0.929 88 K CB -0.349 32.156 32.500 0.009 0.000 0.713 88 K HN 0.363 nan 8.250 nan 0.000 0.439 89 K N -1.014 119.427 120.400 0.067 0.000 2.097 89 K HA -0.140 4.183 4.320 0.006 0.000 0.205 89 K C 2.048 178.730 176.600 0.137 0.000 1.050 89 K CA 1.322 57.657 56.287 0.080 0.000 0.938 89 K CB -0.339 32.201 32.500 0.066 0.000 0.718 89 K HN 0.183 nan 8.250 nan 0.000 0.442 90 F N 1.578 121.536 119.950 0.014 0.000 2.186 90 F HA -0.095 4.435 4.527 0.006 0.000 0.299 90 F C 1.965 177.798 175.800 0.055 0.000 1.090 90 F CA 1.403 59.428 58.000 0.041 0.000 1.307 90 F CB -0.118 38.919 39.000 0.062 0.000 1.019 90 F HN -0.002 nan 8.300 nan 0.000 0.489 91 M N -0.225 119.392 119.600 0.028 0.000 2.117 91 M HA -0.208 4.275 4.480 0.006 0.000 0.262 91 M C 1.757 178.006 176.300 -0.084 0.000 1.065 91 M CA 1.716 56.976 55.300 -0.066 0.000 1.114 91 M CB -0.631 31.994 32.600 0.043 0.000 1.361 91 M HN 0.032 nan 8.290 nan 0.000 0.408 92 D N 0.661 121.046 120.400 -0.025 0.000 2.144 92 D HA -0.092 4.552 4.640 0.006 0.000 0.199 92 D C 1.873 178.143 176.300 -0.051 0.000 0.984 92 D CA 1.535 55.523 54.000 -0.020 0.000 0.834 92 D CB -0.159 40.647 40.800 0.011 0.000 0.955 92 D HN 0.335 nan 8.370 nan 0.000 0.465 93 A N 0.145 122.923 122.820 -0.070 0.000 2.119 93 A HA -0.026 4.298 4.320 0.006 0.000 0.217 93 A C 1.981 179.475 177.584 -0.151 0.000 1.153 93 A CA 0.930 52.920 52.037 -0.078 0.000 0.692 93 A CB 0.077 19.059 19.000 -0.030 0.000 0.799 93 A HN 0.100 nan 8.150 nan 0.000 0.458 94 S N -0.805 114.742 115.700 -0.255 0.000 2.593 94 S HA 0.421 4.895 4.470 0.006 0.000 0.236 94 S C 1.641 176.148 174.600 -0.154 0.000 0.991 94 S CA 0.255 58.294 58.200 -0.267 0.000 0.963 94 S CB 0.469 63.368 63.200 -0.501 0.000 0.865 94 S HN 0.686 nan 8.310 nan 0.000 0.488 95 A N 1.674 124.430 122.820 -0.107 0.000 1.933 95 A HA 0.059 4.382 4.320 0.006 0.000 0.218 95 A C 2.367 179.917 177.584 -0.056 0.000 1.175 95 A CA 1.825 53.821 52.037 -0.068 0.000 0.628 95 A CB -1.055 17.918 19.000 -0.045 0.000 0.814 95 A HN 0.622 nan 8.150 nan 0.000 0.444 96 L N -1.667 119.525 121.223 -0.051 0.000 2.156 96 L HA 0.047 4.391 4.340 0.006 0.000 0.208 96 L C 2.669 179.514 176.870 -0.041 0.000 1.095 96 L CA 2.833 57.649 54.840 -0.040 0.000 0.770 96 L CB -1.714 40.327 42.059 -0.030 0.000 0.914 96 L HN 0.587 nan 8.230 nan 0.000 0.439 97 T N -2.306 112.218 114.554 -0.050 0.000 2.969 97 T HA 0.467 4.821 4.350 0.006 0.000 0.250 97 T C 1.021 175.691 174.700 -0.050 0.000 1.021 97 T CA 1.331 63.404 62.100 -0.045 0.000 1.003 97 T CB -0.371 68.472 68.868 -0.042 0.000 1.040 97 T HN 2.321 nan 8.240 nan 0.000 0.492 98 G N 1.483 110.242 108.800 -0.068 0.000 2.767 98 G HA2 -0.121 3.842 3.960 0.006 0.000 0.686 98 G HA3 -0.121 3.842 3.960 0.006 0.000 0.686 98 G C -0.555 174.308 174.900 -0.062 0.000 1.213 98 G CA -0.475 44.587 45.100 -0.063 0.000 0.803 98 G HN 0.595 nan 8.290 nan 0.000 0.603 99 I N 3.119 123.658 120.570 -0.053 0.000 2.598 99 I HA 0.141 4.315 4.170 0.006 0.000 0.284 99 I C -1.413 174.722 176.117 0.030 0.000 1.140 99 I CA -1.339 59.958 61.300 -0.004 0.000 1.420 99 I CB 0.708 38.763 38.000 0.091 0.000 1.387 99 I HN 0.256 nan 8.210 nan 0.000 0.553 100 P HA -0.075 nan 4.420 nan 0.000 0.265 100 P C 0.561 177.878 177.300 0.028 0.000 1.193 100 P CA -0.238 62.873 63.100 0.019 0.000 0.765 100 P CB 0.594 32.300 31.700 0.010 0.000 0.823 101 L N 7.258 128.502 121.223 0.035 0.000 2.043 101 L HA -0.127 4.217 4.340 0.006 0.000 0.212 101 L C -0.941 175.944 176.870 0.026 0.000 1.075 101 L CA 2.567 57.446 54.840 0.066 0.000 0.752 101 L CB -1.981 40.119 42.059 0.068 0.000 0.891 101 L HN 0.412 nan 8.230 nan 0.000 0.432 102 P HA -0.160 nan 4.420 nan 0.000 0.218 102 P C 1.861 179.110 177.300 -0.085 0.000 1.148 102 P CA 1.068 64.129 63.100 -0.065 0.000 0.822 102 P CB -0.059 31.602 31.700 -0.065 0.000 0.784 103 L N -0.952 120.211 121.223 -0.100 0.000 2.109 103 L HA -0.035 4.308 4.340 0.006 0.000 0.207 103 L C 2.116 178.831 176.870 -0.258 0.000 1.086 103 L CA 1.509 56.197 54.840 -0.254 0.000 0.760 103 L CB -1.103 40.809 42.059 -0.245 0.000 0.910 103 L HN -0.130 nan 8.230 nan 0.000 0.437 104 I N -0.368 120.191 120.570 -0.020 0.000 2.163 104 I HA -0.344 3.830 4.170 0.006 0.000 0.243 104 I C 2.544 178.780 176.117 0.199 0.000 1.085 104 I CA 1.655 63.051 61.300 0.160 0.000 1.347 104 I CB -0.382 37.779 38.000 0.268 0.000 1.044 104 I HN 0.308 nan 8.210 nan 0.000 0.408 105 K N 0.506 120.993 120.400 0.146 0.000 2.057 105 K HA -0.215 4.109 4.320 0.006 0.000 0.207 105 K C 2.365 179.085 176.600 0.201 0.000 1.049 105 K CA 1.812 58.191 56.287 0.153 0.000 0.931 105 K CB -0.110 32.302 32.500 -0.147 0.000 0.714 105 K HN 0.137 nan 8.250 nan 0.000 0.440 106 S N -0.494 115.244 115.700 0.064 0.000 2.356 106 S HA -0.158 4.316 4.470 0.006 0.000 0.223 106 S C 1.909 176.653 174.600 0.240 0.000 1.032 106 S CA 1.014 59.267 58.200 0.088 0.000 1.005 106 S CB -0.385 62.794 63.200 -0.036 0.000 0.867 106 S HN 0.393 nan 8.310 nan 0.000 0.449 107 Y N 1.203 121.563 120.300 0.100 0.000 2.145 107 Y HA -0.004 4.550 4.550 0.006 0.000 0.286 107 Y C 2.326 178.263 175.900 0.061 0.000 1.145 107 Y CA 0.609 58.748 58.100 0.066 0.000 1.148 107 Y CB -1.318 37.182 38.460 0.067 0.000 0.981 107 Y HN 0.301 nan 8.280 nan 0.000 0.507 108 L N -0.795 120.590 121.223 0.270 0.000 2.017 108 L HA -0.222 4.122 4.340 0.006 0.000 0.208 108 L C 2.263 179.192 176.870 0.099 0.000 1.073 108 L CA 1.559 56.489 54.840 0.152 0.000 0.745 108 L CB -1.202 40.907 42.059 0.084 0.000 0.894 108 L HN 0.134 nan 8.230 nan 0.000 0.432 109 F N 0.232 120.122 119.950 -0.099 0.000 2.095 109 F HA -0.269 4.262 4.527 0.006 0.000 0.298 109 F C 2.520 178.173 175.800 -0.245 0.000 1.104 109 F CA 2.078 59.784 58.000 -0.490 0.000 1.232 109 F CB -0.377 38.329 39.000 -0.489 0.000 0.987 109 F HN 0.236 nan 8.300 nan 0.000 0.475 110 Q N -0.040 119.751 119.800 -0.015 0.000 2.084 110 Q HA -0.179 4.165 4.340 0.006 0.000 0.202 110 Q C 2.352 178.282 176.000 -0.116 0.000 0.978 110 Q CA 1.818 57.582 55.803 -0.066 0.000 0.844 110 Q CB -0.319 28.459 28.738 0.067 0.000 0.898 110 Q HN 0.466 nan 8.270 nan 0.000 0.426 111 L N 0.213 121.385 121.223 -0.086 0.000 2.093 111 L HA -0.180 4.164 4.340 0.006 0.000 0.208 111 L C 2.221 178.999 176.870 -0.152 0.000 1.085 111 L CA 0.791 55.567 54.840 -0.108 0.000 0.755 111 L CB -0.316 41.691 42.059 -0.086 0.000 0.904 111 L HN 0.255 nan 8.230 nan 0.000 0.435 112 L N -0.844 120.264 121.223 -0.191 0.000 2.141 112 L HA -0.200 4.143 4.340 0.006 0.000 0.209 112 L C 2.659 179.369 176.870 -0.266 0.000 1.094 112 L CA 1.089 55.803 54.840 -0.211 0.000 0.763 112 L CB -0.374 41.546 42.059 -0.231 0.000 0.908 112 L HN 0.335 nan 8.230 nan 0.000 0.437 113 Q N -0.403 119.189 119.800 -0.347 0.000 2.079 113 Q HA -0.135 4.209 4.340 0.006 0.000 0.200 113 Q C 2.327 178.148 176.000 -0.298 0.000 0.974 113 Q CA 1.421 57.050 55.803 -0.290 0.000 0.840 113 Q CB -0.366 28.218 28.738 -0.257 0.000 0.898 113 Q HN 0.597 nan 8.270 nan 0.000 0.430 114 G N 0.953 109.577 108.800 -0.293 0.000 2.418 114 G HA2 -0.224 3.740 3.960 0.006 0.000 0.217 114 G HA3 -0.224 3.740 3.960 0.006 0.000 0.217 114 G C 1.405 176.175 174.900 -0.217 0.000 1.158 114 G CA 0.485 45.370 45.100 -0.359 0.000 0.771 114 G HN 0.164 nan 8.290 nan 0.000 0.545 115 L N 0.568 121.658 121.223 -0.222 0.000 2.056 115 L HA -0.041 4.303 4.340 0.006 0.000 0.207 115 L C 3.432 180.042 176.870 -0.435 0.000 1.078 115 L CA 0.931 55.535 54.840 -0.392 0.000 0.749 115 L CB -0.437 41.387 42.059 -0.391 0.000 0.901 115 L HN 0.324 nan 8.230 nan 0.000 0.433 116 A N -0.068 122.627 122.820 -0.208 0.000 1.908 116 A HA -0.285 4.038 4.320 0.006 0.000 0.218 116 A C 2.147 179.733 177.584 0.003 0.000 1.181 116 A CA 1.661 53.660 52.037 -0.062 0.000 0.627 116 A CB -0.796 18.182 19.000 -0.036 0.000 0.818 116 A HN 0.400 nan 8.150 nan 0.000 0.445 117 F N 0.481 120.316 119.950 -0.192 0.000 2.051 117 F HA -0.230 4.300 4.527 0.006 0.000 0.296 117 F C 2.553 178.332 175.800 -0.035 0.000 1.122 117 F CA 1.736 59.657 58.000 -0.131 0.000 1.201 117 F CB -0.816 37.949 39.000 -0.392 0.000 0.978 117 F HN 0.308 nan 8.300 nan 0.000 0.472 118 C N 0.279 119.543 119.300 -0.059 0.000 2.413 118 C HA -0.237 4.227 4.460 0.006 0.000 0.276 118 C C 2.689 177.741 174.990 0.103 0.000 1.236 118 C CA 1.671 60.670 59.018 -0.033 0.000 1.735 118 C CB -1.891 25.964 27.740 0.192 0.000 2.031 118 C HN 0.562 nan 8.230 nan 0.000 0.474 119 H N 0.736 119.838 119.070 0.054 0.000 2.421 119 H HA -0.122 4.437 4.556 0.006 0.000 0.298 119 H C 2.415 177.756 175.328 0.021 0.000 1.087 119 H CA 1.389 57.471 56.048 0.057 0.000 1.330 119 H CB -0.066 29.736 29.762 0.068 0.000 1.388 119 H HN 0.623 nan 8.280 nan 0.000 0.526 120 S N 0.242 116.011 115.700 0.116 0.000 2.481 120 S HA -0.133 4.341 4.470 0.006 0.000 0.231 120 S C 1.089 175.640 174.600 -0.083 0.000 0.996 120 S CA 0.917 59.130 58.200 0.020 0.000 0.942 120 S CB -0.145 63.057 63.200 0.003 0.000 0.768 120 S HN 0.485 nan 8.310 nan 0.000 0.520 121 H N 1.111 120.074 119.070 -0.177 0.000 2.520 121 H HA 0.460 5.019 4.556 0.006 0.000 0.284 121 H C 0.148 175.435 175.328 -0.068 0.000 1.037 121 H CA -0.258 55.687 56.048 -0.171 0.000 1.168 121 H CB 0.126 29.712 29.762 -0.293 0.000 1.497 121 H HN 0.298 nan 8.280 nan 0.000 0.547 122 R N -1.279 119.262 120.500 0.068 0.000 3.641 122 R HA -0.125 4.219 4.340 0.006 0.000 0.286 122 R C -1.005 175.355 176.300 0.100 0.000 1.153 122 R CA 0.514 56.653 56.100 0.065 0.000 0.775 122 R CB -2.746 27.566 30.300 0.021 0.000 1.215 122 R HN 0.049 nan 8.270 nan 0.000 0.474 123 V N 1.602 121.609 119.914 0.155 0.000 2.417 123 V HA 0.479 4.603 4.120 0.006 0.000 0.291 123 V C 0.582 176.868 176.094 0.319 0.000 1.024 123 V CA -0.723 61.687 62.300 0.184 0.000 0.861 123 V CB 1.647 33.545 31.823 0.124 0.000 0.985 123 V HN 0.175 nan 8.190 nan 0.000 0.436 124 L N 3.402 124.801 121.223 0.295 0.000 2.334 124 L HA 0.555 4.898 4.340 0.006 0.000 0.272 124 L C 1.195 178.273 176.870 0.347 0.000 1.020 124 L CA -0.800 54.251 54.840 0.352 0.000 0.812 124 L CB 1.420 43.641 42.059 0.270 0.000 1.264 124 L HN 0.672 nan 8.230 nan 0.000 0.439 125 H N 1.936 121.126 119.070 0.200 0.000 2.344 125 H HA 0.072 4.631 4.556 0.006 0.000 0.307 125 H C 0.857 176.205 175.328 0.033 0.000 1.057 125 H CA 1.505 57.532 56.048 -0.036 0.000 1.373 125 H CB 0.616 30.168 29.762 -0.351 0.000 1.421 125 H HN 0.662 nan 8.280 nan 0.000 0.532 126 R N -0.899 119.771 120.500 0.285 0.000 3.590 126 R HA -0.186 4.158 4.340 0.006 0.000 0.463 126 R C -0.383 176.024 176.300 0.178 0.000 0.657 126 R CA 1.457 57.679 56.100 0.203 0.000 1.512 126 R CB -1.487 28.942 30.300 0.214 0.000 2.154 126 R HN 0.353 nan 8.270 nan 0.000 0.409 127 D N 0.426 121.034 120.400 0.346 0.000 2.997 127 D HA 0.275 4.919 4.640 0.006 0.000 0.362 127 D C -0.657 175.658 176.300 0.024 0.000 1.298 127 D CA -0.221 53.893 54.000 0.190 0.000 0.756 127 D CB 0.358 41.248 40.800 0.149 0.000 1.216 127 D HN 0.106 nan 8.370 nan 0.000 0.496 128 L N 1.762 122.854 121.223 -0.218 0.000 2.453 128 L HA 0.288 4.631 4.340 0.006 0.000 0.272 128 L C 0.564 177.211 176.870 -0.372 0.000 1.182 128 L CA 0.463 54.999 54.840 -0.506 0.000 0.858 128 L CB 0.459 42.246 42.059 -0.453 0.000 1.120 128 L HN 0.179 nan 8.230 nan 0.000 0.474 129 K N 1.853 121.974 120.400 -0.466 0.000 2.597 129 K HA 0.382 4.706 4.320 0.006 0.000 0.282 129 K C -2.805 173.518 176.600 -0.461 0.000 0.975 129 K CA -1.622 54.275 56.287 -0.650 0.000 0.867 129 K CB 1.358 33.645 32.500 -0.356 0.000 1.465 129 K HN -0.058 nan 8.250 nan 0.000 0.417 130 P HA -0.207 nan 4.420 nan 0.000 0.217 130 P C 0.736 177.938 177.300 -0.163 0.000 1.148 130 P CA 1.501 64.471 63.100 -0.217 0.000 0.828 130 P CB 0.164 31.807 31.700 -0.096 0.000 0.783 131 Q N -0.600 119.108 119.800 -0.153 0.000 2.226 131 Q HA -0.131 4.213 4.340 0.006 0.000 0.204 131 Q C 0.997 176.913 176.000 -0.140 0.000 0.975 131 Q CA 1.437 57.167 55.803 -0.121 0.000 0.866 131 Q CB -0.845 27.831 28.738 -0.103 0.000 0.915 131 Q HN 0.482 nan 8.270 nan 0.000 0.440 132 N N -0.597 117.998 118.700 -0.174 0.000 2.273 132 N HA 0.129 4.872 4.740 0.006 0.000 0.231 132 N C -0.843 174.545 175.510 -0.202 0.000 1.134 132 N CA -0.003 52.945 53.050 -0.170 0.000 0.856 132 N CB 0.280 38.693 38.487 -0.125 0.000 1.068 132 N HN 0.053 nan 8.380 nan 0.000 0.510 133 L N 1.091 122.187 121.223 -0.212 0.000 2.294 133 L HA 0.482 4.826 4.340 0.006 0.000 0.283 133 L C -0.616 176.122 176.870 -0.220 0.000 1.015 133 L CA -0.747 53.957 54.840 -0.226 0.000 0.831 133 L CB 1.303 43.217 42.059 -0.242 0.000 1.217 133 L HN 0.036 nan 8.230 nan 0.000 0.420 134 L N 5.215 126.309 121.223 -0.216 0.000 2.322 134 L HA 0.649 4.992 4.340 0.006 0.000 0.279 134 L C -0.051 176.670 176.870 -0.249 0.000 1.036 134 L CA -0.700 54.008 54.840 -0.220 0.000 0.807 134 L CB 1.805 43.739 42.059 -0.208 0.000 1.226 134 L HN 0.546 nan 8.230 nan 0.000 0.433 135 I N -0.149 120.269 120.570 -0.252 0.000 2.846 135 I HA 0.684 4.858 4.170 0.006 0.000 0.307 135 I C -0.993 175.025 176.117 -0.165 0.000 1.053 135 I CA -0.707 60.435 61.300 -0.264 0.000 1.050 135 I CB 2.210 39.982 38.000 -0.381 0.000 1.239 135 I HN 0.653 nan 8.210 nan 0.000 0.439 136 N N 0.277 118.907 118.700 -0.117 0.000 2.629 136 N HA 0.329 5.072 4.740 0.006 0.000 0.279 136 N C 0.459 175.932 175.510 -0.062 0.000 1.344 136 N CA -0.181 52.830 53.050 -0.065 0.000 0.789 136 N CB 0.837 39.309 38.487 -0.026 0.000 1.508 136 N HN 0.735 nan 8.380 nan 0.000 0.516 137 T N -3.251 111.271 114.554 -0.054 0.000 2.977 137 T HA -0.059 4.295 4.350 0.006 0.000 0.271 137 T C 0.645 175.332 174.700 -0.023 0.000 1.105 137 T CA 0.952 63.022 62.100 -0.049 0.000 1.116 137 T CB -0.321 68.513 68.868 -0.057 0.000 0.878 137 T HN 0.532 nan 8.240 nan 0.000 0.509 138 E N 1.186 121.379 120.200 -0.013 0.000 2.481 138 E HA 0.181 4.535 4.350 0.006 0.000 0.195 138 E C 1.713 178.320 176.600 0.012 0.000 1.047 138 E CA 0.620 57.020 56.400 -0.001 0.000 0.867 138 E CB -0.213 29.487 29.700 0.000 0.000 0.858 138 E HN 0.771 nan 8.360 nan 0.000 0.513 139 G N 1.011 109.825 108.800 0.024 0.000 2.144 139 G HA2 -0.235 3.729 3.960 0.006 0.000 0.218 139 G HA3 -0.235 3.729 3.960 0.006 0.000 0.218 139 G C 0.378 175.365 174.900 0.145 0.000 0.988 139 G CA 0.112 45.254 45.100 0.070 0.000 0.659 139 G HN 0.510 nan 8.290 nan 0.000 0.522 140 A N -0.410 122.455 122.820 0.074 0.000 2.293 140 A HA 0.879 5.203 4.320 0.006 0.000 0.302 140 A C -0.059 177.503 177.584 -0.036 0.000 1.119 140 A CA -0.062 52.003 52.037 0.047 0.000 0.823 140 A CB 1.141 20.142 19.000 0.002 0.000 1.097 140 A HN 1.403 nan 8.150 nan 0.000 0.491 141 I N 0.292 120.809 120.570 -0.089 0.000 2.647 141 I HA 0.543 4.717 4.170 0.006 0.000 0.295 141 I C -0.976 175.052 176.117 -0.148 0.000 1.078 141 I CA -0.566 60.577 61.300 -0.262 0.000 1.048 141 I CB 1.835 39.508 38.000 -0.545 0.000 1.239 141 I HN 0.713 nan 8.210 nan 0.000 0.421 142 K N 7.073 127.381 120.400 -0.152 0.000 2.426 142 K HA 0.538 4.861 4.320 0.006 0.000 0.251 142 K C -1.538 175.016 176.600 -0.078 0.000 0.941 142 K CA -0.839 55.404 56.287 -0.075 0.000 0.808 142 K CB 2.560 35.035 32.500 -0.042 0.000 1.265 142 K HN 0.472 nan 8.250 nan 0.000 0.432 143 L N 2.168 123.394 121.223 0.005 0.000 2.319 143 L HA 0.435 4.779 4.340 0.006 0.000 0.280 143 L C 0.083 177.018 176.870 0.108 0.000 1.099 143 L CA -0.180 54.658 54.840 -0.003 0.000 0.828 143 L CB 1.051 43.149 42.059 0.065 0.000 1.150 143 L HN 0.749 nan 8.230 nan 0.000 0.442 144 A N 1.767 124.578 122.820 -0.016 0.000 2.387 144 A HA 0.527 4.851 4.320 0.006 0.000 0.303 144 A C -0.253 177.337 177.584 0.011 0.000 1.145 144 A CA -0.516 51.499 52.037 -0.036 0.000 0.801 144 A CB 1.014 19.902 19.000 -0.188 0.000 1.342 144 A HN 0.756 nan 8.150 nan 0.000 0.440 145 D N -0.773 119.544 120.400 -0.138 0.000 2.802 145 D HA -0.168 4.476 4.640 0.006 0.000 0.229 145 D C -0.225 175.949 176.300 -0.210 0.000 1.203 145 D CA 0.902 54.836 54.000 -0.111 0.000 0.712 145 D CB -1.167 39.572 40.800 -0.102 0.000 0.973 145 D HN 0.432 nan 8.370 nan 0.000 0.407 146 F N -0.050 119.704 119.950 -0.327 0.000 2.142 146 F HA 0.355 4.886 4.527 0.006 0.000 0.199 146 F C 2.491 178.060 175.800 -0.386 0.000 0.732 146 F CA 0.519 58.196 58.000 -0.538 0.000 1.126 146 F CB -0.365 38.543 39.000 -0.153 0.000 2.153 146 F HN 0.146 nan 8.300 nan 0.000 0.646 147 G N 0.751 109.784 108.800 0.388 0.000 2.773 147 G HA2 -0.199 3.765 3.960 0.006 0.000 0.208 147 G HA3 -0.199 3.765 3.960 0.006 0.000 0.208 147 G C 1.047 176.013 174.900 0.109 0.000 1.154 147 G CA 0.708 45.936 45.100 0.213 0.000 0.769 147 G HN 0.371 nan 8.290 nan 0.000 0.555 148 L N -0.570 120.703 121.223 0.083 0.000 2.478 148 L HA 0.115 4.459 4.340 0.006 0.000 0.223 148 L C 2.973 179.866 176.870 0.038 0.000 1.140 148 L CA 0.591 55.471 54.840 0.066 0.000 0.842 148 L CB -0.257 41.851 42.059 0.080 0.000 0.953 148 L HN 0.256 nan 8.230 nan 0.000 0.452 149 A N 0.780 123.614 122.820 0.024 0.000 2.066 149 A HA -0.057 4.267 4.320 0.006 0.000 0.218 149 A C 2.675 180.295 177.584 0.060 0.000 1.157 149 A CA 1.481 53.542 52.037 0.040 0.000 0.670 149 A CB -0.493 18.537 19.000 0.050 0.000 0.804 149 A HN 0.412 nan 8.150 nan 0.000 0.453 150 R N -0.524 120.014 120.500 0.062 0.000 2.206 150 R HA 0.659 5.003 4.340 0.006 0.000 0.198 150 R C 1.351 177.674 176.300 0.038 0.000 0.986 150 R CA 1.143 57.276 56.100 0.055 0.000 1.029 150 R CB -1.193 29.146 30.300 0.064 0.000 0.966 150 R HN 0.773 nan 8.270 nan 0.000 0.487 163 V N 0.917 120.802 119.914 -0.048 0.000 2.432 163 V HA 0.642 4.766 4.120 0.006 0.000 0.271 163 V C 1.146 177.194 176.094 -0.077 0.000 1.046 163 V CA -0.021 62.247 62.300 -0.053 0.000 0.945 163 V CB 0.422 32.214 31.823 -0.050 0.000 0.992 163 V HN 1.389 nan 8.190 nan 0.000 0.471 164 V N 3.976 123.853 119.914 -0.062 0.000 2.585 164 V HA 0.348 4.472 4.120 0.006 0.000 0.296 164 V C 0.824 176.855 176.094 -0.104 0.000 1.035 164 V CA 0.386 62.645 62.300 -0.069 0.000 1.084 164 V CB 0.791 32.592 31.823 -0.036 0.000 0.953 164 V HN 0.881 nan 8.190 nan 0.000 0.483 165 T N 5.015 119.475 114.554 -0.157 0.000 2.901 165 T HA 0.477 4.831 4.350 0.006 0.000 0.301 165 T C 0.861 175.494 174.700 -0.112 0.000 1.012 165 T CA 0.206 62.138 62.100 -0.279 0.000 1.135 165 T CB 0.086 68.693 68.868 -0.435 0.000 0.936 165 T HN 0.566 nan 8.240 nan 0.000 0.539 166 L N 3.825 125.011 121.223 -0.062 0.000 2.693 166 L HA 0.211 4.554 4.340 0.006 0.000 0.235 166 L C 1.530 178.504 176.870 0.174 0.000 1.127 166 L CA -0.379 54.503 54.840 0.071 0.000 0.914 166 L CB -0.036 42.067 42.059 0.073 0.000 1.193 166 L HN 0.669 nan 8.230 nan 0.000 0.502 167 W N 0.083 121.279 121.300 -0.173 0.000 2.341 167 W HA -0.194 4.470 4.660 0.006 0.000 0.283 167 W C 1.472 177.698 176.519 -0.489 0.000 1.215 167 W CA 0.680 57.777 57.345 -0.414 0.000 1.211 167 W CB -1.000 28.000 29.460 -0.768 0.000 1.131 167 W HN 0.238 nan 8.180 nan 0.000 0.552 168 Y N -1.052 119.465 120.300 0.361 0.000 2.584 168 Y HA 0.285 4.839 4.550 0.005 0.000 0.254 168 Y C 1.163 177.266 175.900 0.339 0.000 1.177 168 Y CA -0.931 57.371 58.100 0.336 0.000 1.216 168 Y CB -0.529 38.051 38.460 0.200 0.000 1.172 168 Y HN -0.308 nan 8.280 nan 0.000 0.529 169 R N 1.919 122.592 120.500 0.289 0.000 2.389 169 R HA 0.531 4.875 4.340 0.006 0.000 0.295 169 R C 0.225 176.456 176.300 -0.117 0.000 1.075 169 R CA -0.171 55.987 56.100 0.097 0.000 1.005 169 R CB 0.425 30.734 30.300 0.015 0.000 0.987 169 R HN 0.246 nan 8.270 nan 0.000 0.452 170 A N 6.517 129.135 122.820 -0.336 0.000 2.445 170 A HA 0.191 4.515 4.320 0.006 0.000 0.242 170 A C -1.509 175.680 177.584 -0.659 0.000 1.075 170 A CA -1.240 50.241 52.037 -0.928 0.000 0.777 170 A CB 0.153 18.861 19.000 -0.487 0.000 1.013 170 A HN 0.768 nan 8.150 nan 0.000 0.493 171 P HA -0.228 nan 4.420 nan 0.000 0.216 171 P C 1.017 178.385 177.300 0.113 0.000 1.150 171 P CA 1.660 64.636 63.100 -0.206 0.000 0.837 171 P CB 0.032 31.743 31.700 0.017 0.000 0.786 172 E N 0.500 120.800 120.200 0.167 0.000 2.204 172 E HA -0.133 4.220 4.350 0.006 0.000 0.195 172 E C 2.147 178.831 176.600 0.140 0.000 0.990 172 E CA 0.933 57.529 56.400 0.326 0.000 0.821 172 E CB -1.096 28.823 29.700 0.364 0.000 0.750 172 E HN 0.321 nan 8.360 nan 0.000 0.477 173 I N 0.937 121.499 120.570 -0.014 0.000 2.286 173 I HA -0.195 3.979 4.170 0.006 0.000 0.245 173 I C 2.612 178.725 176.117 -0.006 0.000 1.104 173 I CA 0.705 61.976 61.300 -0.049 0.000 1.397 173 I CB -0.224 37.640 38.000 -0.227 0.000 1.072 173 I HN 0.022 nan 8.210 nan 0.000 0.417 174 L N 0.314 121.518 121.223 -0.031 0.000 2.191 174 L HA -0.163 4.181 4.340 0.006 0.000 0.212 174 L C 2.090 178.982 176.870 0.038 0.000 1.103 174 L CA 1.081 55.906 54.840 -0.024 0.000 0.769 174 L CB -0.323 41.688 42.059 -0.080 0.000 0.908 174 L HN 0.286 nan 8.230 nan 0.000 0.438 175 L N -0.444 120.836 121.223 0.096 0.000 2.612 175 L HA 0.172 4.516 4.340 0.006 0.000 0.230 175 L C 1.328 178.258 176.870 0.100 0.000 1.140 175 L CA 0.467 55.392 54.840 0.141 0.000 0.896 175 L CB -0.196 41.963 42.059 0.167 0.000 1.065 175 L HN 0.466 nan 8.230 nan 0.000 0.447 176 G N -0.666 108.180 108.800 0.076 0.000 2.157 176 G HA2 -0.295 3.668 3.960 0.006 0.000 0.239 176 G HA3 -0.295 3.668 3.960 0.006 0.000 0.239 176 G C 0.328 175.258 174.900 0.050 0.000 0.982 176 G CA -0.036 45.095 45.100 0.053 0.000 0.650 176 G HN 0.331 nan 8.290 nan 0.000 0.527 177 C N 1.279 120.637 119.300 0.097 0.000 2.651 177 C HA 0.586 5.050 4.460 0.006 0.000 0.410 177 C C 2.043 177.074 174.990 0.069 0.000 1.372 177 C CA 1.424 60.507 59.018 0.108 0.000 1.707 177 C CB -0.196 27.670 27.740 0.209 0.000 2.501 177 C HN 0.945 nan 8.230 nan 0.000 0.598 178 K N 3.814 124.125 120.400 -0.148 0.000 2.186 178 K HA 0.069 4.393 4.320 0.006 0.000 0.202 178 K C 0.413 176.641 176.600 -0.621 0.000 1.052 178 K CA 1.077 57.106 56.287 -0.430 0.000 0.965 178 K CB -0.206 31.844 32.500 -0.750 0.000 0.746 178 K HN 0.866 nan 8.250 nan 0.000 0.457 179 Y N 1.394 121.661 120.300 -0.055 0.000 2.723 179 Y HA 0.317 4.871 4.550 0.007 0.000 0.374 179 Y C -0.037 175.810 175.900 -0.088 0.000 1.062 179 Y CA -2.628 55.384 58.100 -0.147 0.000 1.321 179 Y CB -1.134 37.286 38.460 -0.067 0.000 1.405 179 Y HN 0.353 nan 8.280 nan 0.000 0.583 180 Y N -0.945 119.432 120.300 0.128 0.000 2.296 180 Y HA 0.575 5.129 4.550 0.006 0.000 0.343 180 Y C 0.729 176.686 175.900 0.095 0.000 1.292 180 Y CA -1.262 56.903 58.100 0.109 0.000 1.490 180 Y CB 0.253 38.761 38.460 0.079 0.000 1.359 180 Y HN 0.227 nan 8.280 nan 0.000 0.599 181 S N -1.184 114.706 115.700 0.317 0.000 2.776 181 S HA 0.287 4.760 4.470 0.006 0.000 0.306 181 S C 1.022 175.699 174.600 0.128 0.000 1.114 181 S CA -0.217 58.083 58.200 0.167 0.000 0.973 181 S CB 0.661 63.919 63.200 0.096 0.000 1.250 181 S HN 0.937 nan 8.310 nan 0.000 0.549 182 T N -1.706 112.813 114.554 -0.058 0.000 2.897 182 T HA -0.047 4.307 4.350 0.006 0.000 0.271 182 T C 1.896 176.513 174.700 -0.137 0.000 1.084 182 T CA 1.167 63.056 62.100 -0.351 0.000 1.123 182 T CB -1.085 67.272 68.868 -0.851 0.000 0.865 182 T HN 0.932 nan 8.240 nan 0.000 0.496 183 A N 1.887 124.714 122.820 0.011 0.000 2.024 183 A HA 0.042 4.366 4.320 0.006 0.000 0.220 183 A C 2.690 180.366 177.584 0.154 0.000 1.164 183 A CA 1.660 53.757 52.037 0.100 0.000 0.643 183 A CB -1.110 17.949 19.000 0.098 0.000 0.806 183 A HN 0.830 nan 8.150 nan 0.000 0.451 184 V N -2.043 117.945 119.914 0.125 0.000 2.490 184 V HA -0.210 3.914 4.120 0.006 0.000 0.250 184 V C 1.654 177.859 176.094 0.186 0.000 1.061 184 V CA 2.369 64.728 62.300 0.100 0.000 1.064 184 V CB -0.788 30.987 31.823 -0.079 0.000 0.670 184 V HN 0.404 nan 8.190 nan 0.000 0.461 185 D N 0.594 121.116 120.400 0.204 0.000 2.149 185 D HA -0.024 4.620 4.640 0.006 0.000 0.201 185 D C 2.220 178.645 176.300 0.208 0.000 0.972 185 D CA 1.286 55.416 54.000 0.216 0.000 0.835 185 D CB -0.075 40.919 40.800 0.324 0.000 0.966 185 D HN 0.414 nan 8.370 nan 0.000 0.476 186 I N 0.535 121.250 120.570 0.242 0.000 2.286 186 I HA -0.209 3.965 4.170 0.006 0.000 0.248 186 I C 2.345 178.581 176.117 0.199 0.000 1.115 186 I CA 0.703 62.122 61.300 0.199 0.000 1.392 186 I CB -0.980 37.138 38.000 0.197 0.000 1.065 186 I HN 0.270 nan 8.210 nan 0.000 0.418 187 W N 2.197 123.549 121.300 0.086 0.000 2.354 187 W HA -0.214 4.449 4.660 0.006 0.000 0.315 187 W C 2.549 179.145 176.519 0.128 0.000 1.206 187 W CA 1.844 59.245 57.345 0.093 0.000 1.290 187 W CB -0.433 29.071 29.460 0.073 0.000 1.152 187 W HN 0.090 nan 8.180 nan 0.000 0.489 188 S N 1.408 117.346 115.700 0.397 0.000 2.370 188 S HA -0.249 4.225 4.470 0.006 0.000 0.226 188 S C 1.729 176.405 174.600 0.128 0.000 1.033 188 S CA 1.660 60.045 58.200 0.309 0.000 1.011 188 S CB -0.953 62.372 63.200 0.208 0.000 0.852 188 S HN 0.248 nan 8.310 nan 0.000 0.457 189 L N 2.100 123.363 121.223 0.067 0.000 2.141 189 L HA 0.060 4.404 4.340 0.006 0.000 0.209 189 L C 2.237 179.145 176.870 0.064 0.000 1.094 189 L CA 1.770 56.626 54.840 0.027 0.000 0.763 189 L CB -1.326 40.741 42.059 0.013 0.000 0.908 189 L HN 0.307 nan 8.230 nan 0.000 0.437 190 G N -1.380 107.433 108.800 0.021 0.000 2.418 190 G HA2 -0.268 3.696 3.960 0.006 0.000 0.217 190 G HA3 -0.268 3.696 3.960 0.006 0.000 0.217 190 G C 1.604 176.468 174.900 -0.059 0.000 1.158 190 G CA 0.983 46.082 45.100 -0.001 0.000 0.771 190 G HN 0.520 nan 8.290 nan 0.000 0.545 191 C N 0.333 119.567 119.300 -0.109 0.000 2.425 191 C HA 0.055 4.519 4.460 0.006 0.000 0.277 191 C C 2.830 177.878 174.990 0.096 0.000 1.280 191 C CA 0.426 59.412 59.018 -0.054 0.000 1.744 191 C CB -0.939 26.899 27.740 0.165 0.000 1.989 191 C HN 0.472 nan 8.230 nan 0.000 0.491 192 I N -0.009 120.655 120.570 0.156 0.000 2.315 192 I HA -0.162 4.012 4.170 0.006 0.000 0.248 192 I C 2.428 178.643 176.117 0.164 0.000 1.117 192 I CA 1.287 62.662 61.300 0.125 0.000 1.404 192 I CB -0.545 37.446 38.000 -0.014 0.000 1.071 192 I HN 0.242 nan 8.210 nan 0.000 0.419 193 F N 2.398 122.337 119.950 -0.018 0.000 2.069 193 F HA -0.255 4.275 4.527 0.006 0.000 0.298 193 F C 2.477 178.243 175.800 -0.055 0.000 1.113 193 F CA 1.408 59.401 58.000 -0.012 0.000 1.214 193 F CB -0.897 38.082 39.000 -0.035 0.000 0.978 193 F HN 0.029 nan 8.300 nan 0.000 0.474 194 A N -0.121 122.558 122.820 -0.234 0.000 1.908 194 A HA -0.259 4.065 4.320 0.006 0.000 0.218 194 A C 2.301 179.741 177.584 -0.240 0.000 1.181 194 A CA 1.841 53.636 52.037 -0.402 0.000 0.627 194 A CB -1.090 17.641 19.000 -0.448 0.000 0.818 194 A HN 0.595 nan 8.150 nan 0.000 0.445 195 E N -0.759 119.375 120.200 -0.111 0.000 2.106 195 E HA -0.166 4.188 4.350 0.006 0.000 0.192 195 E C 2.063 178.659 176.600 -0.007 0.000 0.984 195 E CA 1.218 57.590 56.400 -0.047 0.000 0.806 195 E CB -0.179 29.563 29.700 0.070 0.000 0.750 195 E HN 0.667 nan 8.360 nan 0.000 0.458 196 M N -0.091 119.541 119.600 0.054 0.000 2.117 196 M HA -0.155 4.328 4.480 0.006 0.000 0.262 196 M C 2.281 178.604 176.300 0.039 0.000 1.065 196 M CA 0.988 56.346 55.300 0.096 0.000 1.114 196 M CB 0.021 32.748 32.600 0.213 0.000 1.361 196 M HN 0.092 nan 8.290 nan 0.000 0.408 197 V N 0.094 119.994 119.914 -0.022 0.000 2.307 197 V HA -0.208 3.916 4.120 0.006 0.000 0.245 197 V C 2.516 178.551 176.094 -0.097 0.000 1.045 197 V CA 2.314 64.569 62.300 -0.075 0.000 1.024 197 V CB -1.045 30.651 31.823 -0.213 0.000 0.651 197 V HN 0.625 nan 8.190 nan 0.000 0.449 198 T N -3.194 111.280 114.554 -0.134 0.000 3.057 198 T HA 0.062 4.416 4.350 0.006 0.000 0.254 198 T C 1.084 175.723 174.700 -0.101 0.000 1.094 198 T CA 0.261 62.282 62.100 -0.132 0.000 1.088 198 T CB -0.061 68.698 68.868 -0.182 0.000 0.934 198 T HN 0.407 nan 8.240 nan 0.000 0.497 199 R N -0.202 120.252 120.500 -0.077 0.000 3.776 199 R HA -0.100 4.244 4.340 0.006 0.000 0.312 199 R C 0.001 176.263 176.300 -0.064 0.000 1.181 199 R CA 0.840 56.907 56.100 -0.056 0.000 0.836 199 R CB -1.993 28.275 30.300 -0.055 0.000 1.324 199 R HN 0.622 nan 8.270 nan 0.000 0.501 200 R N -0.284 120.162 120.500 -0.091 0.000 2.604 200 R HA 0.634 4.978 4.340 0.006 0.000 0.270 200 R C -1.072 175.129 176.300 -0.166 0.000 1.052 200 R CA -0.041 55.987 56.100 -0.121 0.000 0.902 200 R CB 1.431 31.640 30.300 -0.150 0.000 1.233 200 R HN 0.150 nan 8.270 nan 0.000 0.455 201 A N 3.197 125.896 122.820 -0.203 0.000 2.531 201 A HA 0.076 4.400 4.320 0.006 0.000 0.236 201 A C 0.788 178.119 177.584 -0.422 0.000 1.062 201 A CA -0.229 51.635 52.037 -0.288 0.000 0.760 201 A CB 0.338 18.994 19.000 -0.573 0.000 0.995 201 A HN 0.738 nan 8.150 nan 0.000 0.501 202 L N 1.677 122.610 121.223 -0.483 0.000 2.023 202 L HA 0.188 4.532 4.340 0.006 0.000 0.205 202 L C 0.124 176.481 176.870 -0.854 0.000 1.073 202 L CA 1.853 56.228 54.840 -0.775 0.000 0.745 202 L CB -0.301 41.137 42.059 -1.035 0.000 0.900 202 L HN 0.596 nan 8.230 nan 0.000 0.435 203 F N 1.245 120.986 119.950 -0.348 0.000 2.550 203 F HA 0.404 4.934 4.527 0.006 0.000 0.348 203 F C -2.134 173.315 175.800 -0.584 0.000 1.219 203 F CA -2.822 54.973 58.000 -0.341 0.000 1.203 203 F CB 0.256 39.165 39.000 -0.151 0.000 1.436 203 F HN 0.028 nan 8.300 nan 0.000 0.541 204 P HA 0.157 nan 4.420 nan 0.000 0.225 204 P C 0.546 177.483 177.300 -0.605 0.000 1.813 204 P CA 0.250 62.426 63.100 -1.540 0.000 1.013 204 P CB 0.441 31.208 31.700 -1.554 0.000 1.961 205 G N 2.161 110.845 108.800 -0.192 0.000 2.503 205 G HA2 0.203 4.167 3.960 0.006 0.000 0.257 205 G HA3 0.203 4.167 3.960 0.006 0.000 0.257 205 G C 0.424 175.449 174.900 0.209 0.000 1.214 205 G CA -0.413 44.701 45.100 0.024 0.000 0.839 205 G HN 0.347 nan 8.290 nan 0.000 0.559 206 D N -1.728 118.736 120.400 0.106 0.000 2.501 206 D HA 0.162 4.806 4.640 0.006 0.000 0.224 206 D C 0.504 176.828 176.300 0.041 0.000 1.202 206 D CA 0.128 54.197 54.000 0.115 0.000 0.829 206 D CB 0.137 40.996 40.800 0.098 0.000 1.023 206 D HN 0.489 nan 8.370 nan 0.000 0.499 207 S N -1.643 114.061 115.700 0.006 0.000 2.587 207 S HA 0.262 4.735 4.470 0.006 0.000 0.269 207 S C 0.440 174.996 174.600 -0.073 0.000 1.154 207 S CA -0.772 57.406 58.200 -0.036 0.000 0.824 207 S CB 1.637 64.804 63.200 -0.056 0.000 1.118 207 S HN -0.137 nan 8.310 nan 0.000 0.462 208 E N -0.045 120.101 120.200 -0.089 0.000 2.077 208 E HA -0.117 4.237 4.350 0.006 0.000 0.193 208 E C 1.484 177.949 176.600 -0.226 0.000 0.989 208 E CA 1.408 57.735 56.400 -0.121 0.000 0.800 208 E CB -0.210 29.434 29.700 -0.094 0.000 0.746 208 E HN 0.575 nan 8.360 nan 0.000 0.452 209 I N 1.339 121.736 120.570 -0.288 0.000 2.500 209 I HA -0.180 3.993 4.170 0.006 0.000 0.252 209 I C 1.808 177.564 176.117 -0.602 0.000 1.142 209 I CA 1.277 62.245 61.300 -0.553 0.000 1.451 209 I CB -0.025 37.638 38.000 -0.562 0.000 1.093 209 I HN -0.040 nan 8.210 nan 0.000 0.430 210 D N -0.620 119.590 120.400 -0.317 0.000 2.144 210 D HA -0.257 4.386 4.640 0.006 0.000 0.200 210 D C 2.131 178.319 176.300 -0.188 0.000 0.978 210 D CA 1.091 54.974 54.000 -0.195 0.000 0.833 210 D CB 0.015 40.758 40.800 -0.096 0.000 0.961 210 D HN 0.293 nan 8.370 nan 0.000 0.470 211 Q N -0.262 119.429 119.800 -0.183 0.000 2.046 211 Q HA -0.074 4.270 4.340 0.006 0.000 0.200 211 Q C 2.012 177.844 176.000 -0.281 0.000 0.975 211 Q CA 1.102 56.811 55.803 -0.156 0.000 0.836 211 Q CB -0.643 28.043 28.738 -0.086 0.000 0.896 211 Q HN 0.375 nan 8.270 nan 0.000 0.428 212 L N -0.493 120.493 121.223 -0.394 0.000 2.017 212 L HA -0.109 4.234 4.340 0.006 0.000 0.208 212 L C 1.904 178.329 176.870 -0.742 0.000 1.073 212 L CA 1.724 56.188 54.840 -0.626 0.000 0.745 212 L CB -0.709 40.913 42.059 -0.729 0.000 0.894 212 L HN 0.258 nan 8.230 nan 0.000 0.432 213 F N -0.062 119.478 119.950 -0.683 0.000 2.234 213 F HA -0.073 4.458 4.527 0.007 0.000 0.299 213 F C 2.636 178.122 175.800 -0.524 0.000 1.087 213 F CA 0.868 58.536 58.000 -0.553 0.000 1.340 213 F CB -0.967 37.868 39.000 -0.274 0.000 1.031 213 F HN 0.137 nan 8.300 nan 0.000 0.500 214 R N 0.063 120.432 120.500 -0.218 0.000 2.092 214 R HA -0.107 4.237 4.340 0.006 0.000 0.231 214 R C 2.268 178.424 176.300 -0.241 0.000 1.119 214 R CA 1.252 57.234 56.100 -0.197 0.000 0.970 214 R CB -0.410 29.833 30.300 -0.096 0.000 0.864 214 R HN 0.250 nan 8.270 nan 0.000 0.440 215 I N 0.018 120.317 120.570 -0.452 0.000 2.179 215 I HA -0.269 3.904 4.170 0.006 0.000 0.242 215 I C 1.765 177.926 176.117 0.073 0.000 1.088 215 I CA 1.091 62.026 61.300 -0.608 0.000 1.357 215 I CB -0.256 37.477 38.000 -0.445 0.000 1.051 215 I HN 0.053 nan 8.210 nan 0.000 0.409 216 F N 1.307 121.247 119.950 -0.016 0.000 2.171 216 F HA -0.137 4.395 4.527 0.007 0.000 0.300 216 F C 2.646 178.460 175.800 0.024 0.000 1.090 216 F CA 1.210 59.295 58.000 0.142 0.000 1.293 216 F CB -1.185 37.959 39.000 0.239 0.000 1.013 216 F HN 0.024 nan 8.300 nan 0.000 0.486 217 R N -0.842 119.570 120.500 -0.147 0.000 2.189 217 R HA -0.087 4.257 4.340 0.006 0.000 0.223 217 R C 1.922 178.179 176.300 -0.073 0.000 1.092 217 R CA 1.627 57.493 56.100 -0.390 0.000 0.989 217 R CB -0.443 29.434 30.300 -0.706 0.000 0.876 217 R HN 0.229 nan 8.270 nan 0.000 0.457 218 T N 0.351 114.935 114.554 0.051 0.000 3.004 218 T HA 0.137 4.491 4.350 0.006 0.000 0.243 218 T C 1.552 176.350 174.700 0.163 0.000 1.020 218 T CA 0.487 62.652 62.100 0.109 0.000 1.145 218 T CB 0.247 69.263 68.868 0.247 0.000 0.876 218 T HN 0.078 nan 8.240 nan 0.000 0.449 219 L N 0.709 122.075 121.223 0.239 0.000 2.607 219 L HA 0.391 4.734 4.340 0.006 0.000 0.228 219 L C 1.084 178.192 176.870 0.397 0.000 1.123 219 L CA -0.256 54.757 54.840 0.289 0.000 0.890 219 L CB -0.416 41.743 42.059 0.167 0.000 1.103 219 L HN 0.417 nan 8.230 nan 0.000 0.468 220 G N 0.309 109.327 108.800 0.362 0.000 2.719 220 G HA2 -0.192 3.772 3.960 0.006 0.000 0.686 220 G HA3 -0.192 3.772 3.960 0.006 0.000 0.686 220 G C -0.252 174.789 174.900 0.236 0.000 1.201 220 G CA -0.865 44.423 45.100 0.312 0.000 0.768 220 G HN -0.054 nan 8.290 nan 0.000 0.629 221 T N 5.041 119.634 114.554 0.065 0.000 2.817 221 T HA 0.445 4.799 4.350 0.006 0.000 0.295 221 T C -1.171 173.291 174.700 -0.397 0.000 0.958 221 T CA 0.320 62.182 62.100 -0.398 0.000 1.157 221 T CB 1.005 69.723 68.868 -0.250 0.000 0.898 221 T HN 0.652 nan 8.240 nan 0.000 0.536 222 P HA 0.252 nan 4.420 nan 0.000 0.271 222 P C -0.918 176.240 177.300 -0.236 0.000 1.218 222 P CA -0.337 62.451 63.100 -0.521 0.000 0.780 222 P CB 0.809 32.028 31.700 -0.801 0.000 0.901 223 D N -0.050 120.281 120.400 -0.115 0.000 2.732 223 D HA 0.177 4.821 4.640 0.006 0.000 0.292 223 D C 0.790 177.048 176.300 -0.070 0.000 1.135 223 D CA -0.608 53.334 54.000 -0.095 0.000 1.071 223 D CB 0.168 40.939 40.800 -0.047 0.000 1.457 223 D HN 0.104 nan 8.370 nan 0.000 0.547 224 E N -0.454 119.693 120.200 -0.089 0.000 2.268 224 E HA -0.043 4.310 4.350 0.006 0.000 0.195 224 E C 1.970 178.575 176.600 0.009 0.000 0.995 224 E CA 0.500 56.862 56.400 -0.062 0.000 0.836 224 E CB -0.107 29.545 29.700 -0.081 0.000 0.763 224 E HN 0.353 nan 8.360 nan 0.000 0.491 225 V N 1.132 121.057 119.914 0.019 0.000 2.270 225 V HA -0.201 3.923 4.120 0.006 0.000 0.245 225 V C 2.580 178.719 176.094 0.075 0.000 1.043 225 V CA 1.863 64.187 62.300 0.040 0.000 1.014 225 V CB -0.615 31.229 31.823 0.035 0.000 0.645 225 V HN 0.241 nan 8.190 nan 0.000 0.447 226 V N -4.800 115.180 119.914 0.109 0.000 3.052 226 V HA 0.079 4.203 4.120 0.006 0.000 0.254 226 V C 0.742 176.980 176.094 0.240 0.000 1.100 226 V CA 0.398 62.793 62.300 0.160 0.000 1.112 226 V CB 0.022 31.971 31.823 0.210 0.000 0.738 226 V HN 0.587 nan 8.190 nan 0.000 0.469 227 W N 2.400 123.698 121.300 -0.004 0.000 2.330 227 W HA 0.608 5.272 4.660 0.006 0.000 0.286 227 W C -3.380 173.114 176.519 -0.042 0.000 1.019 227 W CA -3.365 53.977 57.345 -0.004 0.000 1.485 227 W CB 0.936 30.383 29.460 -0.023 0.000 1.457 227 W HN 0.100 nan 8.180 nan 0.000 0.359 228 P HA 0.231 nan 4.420 nan 0.000 0.263 228 P C 0.860 178.176 177.300 0.027 0.000 1.195 228 P CA 2.309 65.467 63.100 0.095 0.000 0.762 228 P CB 0.795 32.554 31.700 0.098 0.000 0.799 229 G N 2.006 110.731 108.800 -0.125 0.000 2.217 229 G HA2 -0.309 3.655 3.960 0.006 0.000 0.246 229 G HA3 -0.309 3.655 3.960 0.006 0.000 0.246 229 G C 1.025 175.664 174.900 -0.435 0.000 0.990 229 G CA 0.148 45.128 45.100 -0.199 0.000 0.627 229 G HN 0.502 nan 8.290 nan 0.000 0.522 230 V N 1.957 121.445 119.914 -0.709 0.000 2.392 230 V HA -0.104 4.020 4.120 0.006 0.000 0.249 230 V C 2.976 178.525 176.094 -0.908 0.000 1.059 230 V CA 3.827 65.499 62.300 -1.047 0.000 1.051 230 V CB -0.512 30.607 31.823 -1.172 0.000 0.658 230 V HN 1.118 nan 8.190 nan 0.000 0.455 231 T N -3.559 110.452 114.554 -0.905 0.000 3.163 231 T HA -0.010 4.344 4.350 0.006 0.000 0.260 231 T C 1.477 175.847 174.700 -0.551 0.000 1.156 231 T CA 1.225 62.592 62.100 -1.222 0.000 1.072 231 T CB -0.095 68.316 68.868 -0.762 0.000 0.937 231 T HN 0.431 nan 8.240 nan 0.000 0.528 232 S N 0.595 116.076 115.700 -0.365 0.000 2.554 232 S HA 0.409 4.883 4.470 0.006 0.000 0.226 232 S C 0.590 175.121 174.600 -0.115 0.000 0.980 232 S CA -0.483 57.613 58.200 -0.173 0.000 0.939 232 S CB -0.109 63.011 63.200 -0.135 0.000 0.832 232 S HN 0.430 nan 8.310 nan 0.000 0.486 233 M N 2.038 121.550 119.600 -0.146 0.000 2.248 233 M HA 0.155 4.638 4.480 0.006 0.000 0.337 233 M C -1.594 174.720 176.300 0.023 0.000 1.121 233 M CA -1.703 53.560 55.300 -0.062 0.000 1.155 233 M CB -0.360 32.183 32.600 -0.095 0.000 1.514 233 M HN -0.133 nan 8.290 nan 0.000 0.452 234 P HA -0.191 nan 4.420 nan 0.000 0.217 234 P C 0.257 177.580 177.300 0.038 0.000 1.158 234 P CA 1.587 64.702 63.100 0.025 0.000 0.887 234 P CB 0.178 31.888 31.700 0.016 0.000 0.792 235 D N -3.343 117.100 120.400 0.072 0.000 2.368 235 D HA 0.035 4.679 4.640 0.006 0.000 0.218 235 D C 0.135 176.507 176.300 0.119 0.000 1.112 235 D CA -0.227 53.823 54.000 0.082 0.000 0.834 235 D CB -0.423 40.435 40.800 0.098 0.000 0.953 235 D HN 0.232 nan 8.370 nan 0.000 0.505 236 Y N 2.236 122.530 120.300 -0.010 0.000 2.359 236 Y HA 0.161 4.714 4.550 0.006 0.000 0.330 236 Y C -0.096 175.551 175.900 -0.422 0.000 1.143 236 Y CA -0.065 57.982 58.100 -0.089 0.000 1.318 236 Y CB 0.536 38.948 38.460 -0.080 0.000 1.234 236 Y HN -0.373 nan 8.280 nan 0.000 0.522 237 K N 7.710 126.958 120.400 -1.920 0.000 2.426 237 K HA 0.277 4.601 4.320 0.006 0.000 0.254 237 K C -2.374 173.376 176.600 -1.416 0.000 0.936 237 K CA -2.102 53.365 56.287 -1.365 0.000 0.801 237 K CB 1.627 33.467 32.500 -1.100 0.000 1.139 237 K HN 0.393 nan 8.250 nan 0.000 0.424 238 P HA -0.155 nan 4.420 nan 0.000 0.221 238 P C 0.880 178.029 177.300 -0.251 0.000 1.145 238 P CA 1.164 64.105 63.100 -0.266 0.000 0.795 238 P CB 0.299 31.951 31.700 -0.079 0.000 0.775 239 S N -2.587 112.934 115.700 -0.298 0.000 2.607 239 S HA 0.015 4.489 4.470 0.006 0.000 0.224 239 S C 0.560 175.133 174.600 -0.045 0.000 0.969 239 S CA -0.203 57.906 58.200 -0.151 0.000 0.927 239 S CB -1.112 62.022 63.200 -0.111 0.000 0.772 239 S HN -0.140 nan 8.310 nan 0.000 0.533 240 F N 3.518 123.381 119.950 -0.145 0.000 2.607 240 F HA 0.358 4.889 4.527 0.006 0.000 0.374 240 F C -1.946 173.688 175.800 -0.277 0.000 1.104 240 F CA -2.568 55.381 58.000 -0.085 0.000 1.296 240 F CB -0.648 38.362 39.000 0.015 0.000 1.085 240 F HN 0.053 nan 8.300 nan 0.000 0.584 241 P HA 0.104 nan 4.420 nan 0.000 0.272 241 P C -1.037 175.815 177.300 -0.748 0.000 1.223 241 P CA -0.260 62.374 63.100 -0.776 0.000 0.784 241 P CB 0.496 31.300 31.700 -1.493 0.000 0.923 242 K N 2.162 122.198 120.400 -0.608 0.000 2.347 242 K HA 0.253 4.577 4.320 0.006 0.000 0.262 242 K C -0.666 175.737 176.600 -0.328 0.000 1.052 242 K CA -0.315 55.765 56.287 -0.344 0.000 0.946 242 K CB 0.770 33.159 32.500 -0.184 0.000 1.220 242 K HN 0.476 nan 8.250 nan 0.000 0.450 243 W N 1.231 122.509 121.300 -0.037 0.000 2.449 243 W HA 0.440 5.104 4.660 0.007 0.000 0.331 243 W C 0.348 176.879 176.519 0.020 0.000 1.119 243 W CA -1.042 56.301 57.345 -0.003 0.000 1.240 243 W CB 1.390 30.863 29.460 0.020 0.000 1.251 243 W HN 0.466 nan 8.180 nan 0.000 0.576 244 A N 2.882 125.864 122.820 0.269 0.000 2.302 244 A HA 0.475 4.798 4.320 0.006 0.000 0.285 244 A C 0.202 177.901 177.584 0.192 0.000 1.105 244 A CA -0.589 51.555 52.037 0.179 0.000 0.816 244 A CB 0.509 19.587 19.000 0.129 0.000 1.067 244 A HN 0.684 nan 8.150 nan 0.000 0.489 245 R N 0.828 121.432 120.500 0.173 0.000 2.594 245 R HA 0.244 4.588 4.340 0.006 0.000 0.272 245 R C -0.409 175.978 176.300 0.145 0.000 1.074 245 R CA 0.060 56.270 56.100 0.184 0.000 1.105 245 R CB 0.354 30.774 30.300 0.200 0.000 1.008 245 R HN 0.851 nan 8.270 nan 0.000 0.472 246 Q N 1.459 121.342 119.800 0.138 0.000 2.226 246 Q HA 0.199 4.543 4.340 0.006 0.000 0.256 246 Q C -1.015 175.068 176.000 0.138 0.000 0.962 246 Q CA -0.883 54.978 55.803 0.097 0.000 0.887 246 Q CB 1.756 30.517 28.738 0.038 0.000 1.282 246 Q HN 0.568 nan 8.270 nan 0.000 0.449 247 D N 1.042 121.507 120.400 0.109 0.000 2.350 247 D HA 0.015 4.658 4.640 0.006 0.000 0.249 247 D C 0.400 176.805 176.300 0.175 0.000 1.119 247 D CA 0.157 54.248 54.000 0.152 0.000 0.886 247 D CB 0.668 41.519 40.800 0.084 0.000 1.195 247 D HN 0.442 nan 8.370 nan 0.000 0.437 248 F N 1.139 121.052 119.950 -0.062 0.000 2.333 248 F HA -0.176 4.356 4.527 0.007 0.000 0.300 248 F C 2.660 178.396 175.800 -0.107 0.000 1.083 248 F CA 0.650 58.589 58.000 -0.103 0.000 1.395 248 F CB -0.580 38.345 39.000 -0.126 0.000 1.056 248 F HN 0.297 nan 8.300 nan 0.000 0.529 249 S N -0.507 115.247 115.700 0.091 0.000 2.442 249 S HA -0.231 4.243 4.470 0.006 0.000 0.236 249 S C 1.993 176.575 174.600 -0.031 0.000 1.007 249 S CA 1.247 59.456 58.200 0.016 0.000 0.965 249 S CB -0.473 62.737 63.200 0.017 0.000 0.773 249 S HN 0.530 nan 8.310 nan 0.000 0.504 250 K N 0.759 121.136 120.400 -0.038 0.000 2.242 250 K HA 0.163 4.487 4.320 0.006 0.000 0.200 250 K C 1.720 178.238 176.600 -0.137 0.000 1.050 250 K CA 0.668 56.912 56.287 -0.072 0.000 0.981 250 K CB 0.047 32.518 32.500 -0.048 0.000 0.795 250 K HN 0.302 nan 8.250 nan 0.000 0.477 251 V N 1.266 121.057 119.914 -0.204 0.000 2.346 251 V HA -0.094 4.030 4.120 0.006 0.000 0.244 251 V C 1.217 177.112 176.094 -0.333 0.000 1.037 251 V CA 1.299 63.401 62.300 -0.330 0.000 1.029 251 V CB 0.562 32.040 31.823 -0.574 0.000 0.663 251 V HN 0.328 nan 8.190 nan 0.000 0.454 252 V N -3.508 116.226 119.914 -0.299 0.000 2.405 252 V HA 0.442 4.566 4.120 0.006 0.000 0.253 252 V C -1.993 173.992 176.094 -0.180 0.000 0.963 252 V CA -1.544 60.590 62.300 -0.276 0.000 1.003 252 V CB 0.571 32.174 31.823 -0.365 0.000 1.251 252 V HN 0.183 nan 8.190 nan 0.000 0.520 253 P HA -0.066 nan 4.420 nan 0.000 0.216 253 P C -1.418 175.835 177.300 -0.078 0.000 1.157 253 P CA 2.280 65.325 63.100 -0.092 0.000 0.880 253 P CB -0.924 30.726 31.700 -0.083 0.000 0.791 254 P HA -0.095 nan 4.420 nan 0.000 0.219 254 P C 0.386 177.658 177.300 -0.048 0.000 1.146 254 P CA 0.789 63.853 63.100 -0.061 0.000 0.808 254 P CB -0.196 31.464 31.700 -0.067 0.000 0.779 255 L N 1.056 122.228 121.223 -0.086 0.000 2.360 255 L HA 0.138 4.481 4.340 0.006 0.000 0.276 255 L C 0.416 177.266 176.870 -0.032 0.000 1.121 255 L CA -0.645 54.151 54.840 -0.075 0.000 0.845 255 L CB -0.140 41.792 42.059 -0.212 0.000 1.143 255 L HN -0.077 nan 8.230 nan 0.000 0.452 256 D N 1.786 122.205 120.400 0.032 0.000 2.363 256 D HA -0.037 4.607 4.640 0.006 0.000 0.240 256 D C 0.862 177.175 176.300 0.022 0.000 1.236 256 D CA -0.159 53.868 54.000 0.045 0.000 0.927 256 D CB 0.489 41.347 40.800 0.097 0.000 1.150 256 D HN 0.583 nan 8.370 nan 0.000 0.458 257 E N -0.352 119.866 120.200 0.029 0.000 2.160 257 E HA -0.223 4.131 4.350 0.006 0.000 0.195 257 E C 1.034 177.654 176.600 0.033 0.000 0.991 257 E CA 1.506 57.916 56.400 0.017 0.000 0.810 257 E CB -0.278 29.434 29.700 0.020 0.000 0.742 257 E HN 0.478 nan 8.360 nan 0.000 0.466 258 D N -0.795 119.665 120.400 0.099 0.000 2.097 258 D HA -0.087 4.557 4.640 0.006 0.000 0.197 258 D C 1.833 178.106 176.300 -0.046 0.000 0.984 258 D CA 1.488 55.605 54.000 0.195 0.000 0.826 258 D CB -0.594 40.419 40.800 0.355 0.000 0.973 258 D HN 0.387 nan 8.370 nan 0.000 0.460 259 G N 0.914 109.560 108.800 -0.256 0.000 2.418 259 G HA2 -0.256 3.708 3.960 0.006 0.000 0.217 259 G HA3 -0.256 3.708 3.960 0.006 0.000 0.217 259 G C 1.721 176.386 174.900 -0.392 0.000 1.158 259 G CA 0.287 44.909 45.100 -0.797 0.000 0.771 259 G HN 0.218 nan 8.290 nan 0.000 0.545 260 R N 0.329 120.704 120.500 -0.208 0.000 2.092 260 R HA -0.020 4.323 4.340 0.006 0.000 0.231 260 R C 2.871 179.069 176.300 -0.170 0.000 1.119 260 R CA 1.254 57.288 56.100 -0.110 0.000 0.970 260 R CB -0.495 29.788 30.300 -0.030 0.000 0.864 260 R HN 0.410 nan 8.270 nan 0.000 0.440 261 S N 1.236 116.849 115.700 -0.145 0.000 2.356 261 S HA -0.138 4.336 4.470 0.006 0.000 0.223 261 S C 1.942 176.440 174.600 -0.171 0.000 1.032 261 S CA 1.103 59.240 58.200 -0.105 0.000 1.005 261 S CB -0.167 63.091 63.200 0.097 0.000 0.867 261 S HN 0.233 nan 8.310 nan 0.000 0.449 262 L N 1.427 122.422 121.223 -0.380 0.000 2.017 262 L HA 0.061 4.404 4.340 0.006 0.000 0.208 262 L C 2.208 178.949 176.870 -0.216 0.000 1.073 262 L CA 1.845 56.360 54.840 -0.542 0.000 0.745 262 L CB -1.041 40.475 42.059 -0.906 0.000 0.894 262 L HN 0.467 nan 8.230 nan 0.000 0.432 263 L N -0.949 120.211 121.223 -0.105 0.000 2.042 263 L HA -0.195 4.149 4.340 0.006 0.000 0.210 263 L C 2.698 179.550 176.870 -0.030 0.000 1.076 263 L CA 2.148 57.000 54.840 0.019 0.000 0.749 263 L CB -1.005 41.048 42.059 -0.010 0.000 0.893 263 L HN 0.474 nan 8.230 nan 0.000 0.432 264 S N -1.244 114.312 115.700 -0.240 0.000 2.382 264 S HA -0.239 4.234 4.470 0.006 0.000 0.228 264 S C 1.925 176.181 174.600 -0.575 0.000 1.027 264 S CA 1.578 59.426 58.200 -0.587 0.000 0.991 264 S CB -0.228 62.410 63.200 -0.936 0.000 0.823 264 S HN 0.701 nan 8.310 nan 0.000 0.469 265 Q N -0.360 119.202 119.800 -0.397 0.000 2.230 265 Q HA 0.109 4.453 4.340 0.006 0.000 0.202 265 Q C 2.047 177.974 176.000 -0.122 0.000 0.963 265 Q CA 1.028 56.645 55.803 -0.310 0.000 0.866 265 Q CB -0.122 28.607 28.738 -0.014 0.000 0.931 265 Q HN 0.601 nan 8.270 nan 0.000 0.452 266 M N -0.172 119.371 119.600 -0.095 0.000 2.506 266 M HA -0.006 4.478 4.480 0.006 0.000 0.260 266 M C 1.064 177.331 176.300 -0.055 0.000 1.104 266 M CA 0.886 56.177 55.300 -0.016 0.000 1.112 266 M CB 0.423 33.021 32.600 -0.003 0.000 1.401 266 M HN 0.119 nan 8.290 nan 0.000 0.473 267 L N -0.783 120.344 121.223 -0.160 0.000 2.872 267 L HA 0.184 4.528 4.340 0.006 0.000 0.245 267 L C 0.065 176.941 176.870 0.011 0.000 1.211 267 L CA -0.458 54.233 54.840 -0.247 0.000 1.013 267 L CB -0.409 41.443 42.059 -0.345 0.000 1.326 267 L HN 0.151 nan 8.230 nan 0.000 0.525 268 H N -0.653 118.460 119.070 0.072 0.000 2.928 268 H HA -0.027 4.533 4.556 0.006 0.000 0.338 268 H C 0.558 175.912 175.328 0.043 0.000 1.047 268 H CA 0.509 56.583 56.048 0.043 0.000 1.435 268 H CB 0.917 30.691 29.762 0.021 0.000 1.428 268 H HN 0.039 nan 8.280 nan 0.000 0.590 269 Y N 0.676 121.052 120.300 0.126 0.000 2.114 269 Y HA -0.190 4.363 4.550 0.006 0.000 0.284 269 Y C 1.425 176.697 175.900 -1.045 0.000 1.143 269 Y CA 1.462 59.385 58.100 -0.296 0.000 1.135 269 Y CB -0.049 38.361 38.460 -0.084 0.000 0.980 269 Y HN 0.573 nan 8.280 nan 0.000 0.499 270 D N 0.562 120.571 120.400 -0.652 0.000 2.382 270 D HA 0.013 4.656 4.640 0.006 0.000 0.259 270 D C -1.968 174.116 176.300 -0.361 0.000 1.224 270 D CA -1.762 51.752 54.000 -0.810 0.000 0.894 270 D CB 1.217 41.843 40.800 -0.290 0.000 1.127 270 D HN 0.049 nan 8.370 nan 0.000 0.487 271 P HA -0.111 nan 4.420 nan 0.000 0.218 271 P C 0.837 178.143 177.300 0.009 0.000 1.146 271 P CA 0.859 63.927 63.100 -0.054 0.000 0.813 271 P CB 0.276 32.000 31.700 0.040 0.000 0.778 272 N N -0.899 117.805 118.700 0.007 0.000 2.457 272 N HA -0.037 4.706 4.740 0.006 0.000 0.180 272 N C 1.293 176.807 175.510 0.007 0.000 1.050 272 N CA 0.844 53.910 53.050 0.027 0.000 0.906 272 N CB 0.003 38.517 38.487 0.045 0.000 0.968 272 N HN 0.322 nan 8.380 nan 0.000 0.445 273 K N 0.522 120.901 120.400 -0.035 0.000 2.334 273 K HA 0.097 4.421 4.320 0.006 0.000 0.195 273 K C 0.819 177.433 176.600 0.024 0.000 1.045 273 K CA -0.227 56.010 56.287 -0.082 0.000 1.004 273 K CB 0.544 32.886 32.500 -0.264 0.000 0.837 273 K HN 0.010 nan 8.250 nan 0.000 0.510 274 R N 2.179 122.738 120.500 0.097 0.000 2.585 274 R HA 0.052 4.396 4.340 0.006 0.000 0.275 274 R C -0.010 176.390 176.300 0.166 0.000 1.018 274 R CA -0.007 56.212 56.100 0.198 0.000 1.072 274 R CB 0.216 30.619 30.300 0.171 0.000 0.953 274 R HN 0.096 nan 8.270 nan 0.000 0.419 275 I N 3.257 123.938 120.570 0.184 0.000 2.752 275 I HA -0.069 4.105 4.170 0.006 0.000 0.287 275 I C 0.324 176.527 176.117 0.142 0.000 1.188 275 I CA 0.455 61.848 61.300 0.155 0.000 1.427 275 I CB 0.777 38.869 38.000 0.153 0.000 1.365 275 I HN 0.815 nan 8.210 nan 0.000 0.585 276 S N 5.706 121.486 115.700 0.134 0.000 2.632 276 S HA 0.442 4.916 4.470 0.006 0.000 0.267 276 S C 1.000 175.688 174.600 0.146 0.000 1.276 276 S CA -0.201 58.084 58.200 0.142 0.000 0.998 276 S CB 1.658 64.932 63.200 0.123 0.000 0.953 276 S HN 0.809 nan 8.310 nan 0.000 0.547 277 A N 1.882 124.800 122.820 0.164 0.000 1.902 277 A HA 0.065 4.389 4.320 0.006 0.000 0.217 277 A C 2.411 180.034 177.584 0.064 0.000 1.181 277 A CA 2.101 54.197 52.037 0.098 0.000 0.623 277 A CB -1.841 17.190 19.000 0.053 0.000 0.818 277 A HN 1.224 nan 8.150 nan 0.000 0.443 278 K N -0.472 119.976 120.400 0.079 0.000 2.032 278 K HA 0.111 4.434 4.320 0.006 0.000 0.209 278 K C 2.380 179.035 176.600 0.091 0.000 1.048 278 K CA 2.094 58.420 56.287 0.065 0.000 0.927 278 K CB -1.436 31.107 32.500 0.072 0.000 0.712 278 K HN 0.949 nan 8.250 nan 0.000 0.441 279 A N 0.794 123.682 122.820 0.114 0.000 1.969 279 A HA 0.341 4.665 4.320 0.006 0.000 0.218 279 A C 2.759 180.461 177.584 0.196 0.000 1.169 279 A CA 1.777 53.897 52.037 0.139 0.000 0.635 279 A CB -0.686 18.392 19.000 0.131 0.000 0.810 279 A HN 0.893 nan 8.150 nan 0.000 0.445 280 A N -0.087 122.853 122.820 0.200 0.000 1.933 280 A HA -0.031 4.293 4.320 0.006 0.000 0.218 280 A C 2.066 179.898 177.584 0.414 0.000 1.175 280 A CA 1.379 53.589 52.037 0.289 0.000 0.628 280 A CB -0.583 18.550 19.000 0.221 0.000 0.814 280 A HN 0.475 nan 8.150 nan 0.000 0.444 281 L N -1.039 120.314 121.223 0.217 0.000 2.191 281 L HA -0.167 4.176 4.340 0.006 0.000 0.212 281 L C 2.658 179.752 176.870 0.374 0.000 1.103 281 L CA 0.943 55.877 54.840 0.156 0.000 0.769 281 L CB -0.300 41.721 42.059 -0.063 0.000 0.908 281 L HN 0.436 nan 8.230 nan 0.000 0.438 282 A N -2.371 120.637 122.820 0.313 0.000 2.275 282 A HA -0.033 4.291 4.320 0.006 0.000 0.212 282 A C 0.900 178.662 177.584 0.297 0.000 1.201 282 A CA -0.179 52.020 52.037 0.270 0.000 0.843 282 A CB -0.560 18.542 19.000 0.169 0.000 0.873 282 A HN 0.299 nan 8.150 nan 0.000 0.492 283 H N 0.757 120.019 119.070 0.319 0.000 2.897 283 H HA 0.083 4.643 4.556 0.007 0.000 0.347 283 H C -1.784 173.661 175.328 0.195 0.000 1.068 283 H CA -1.113 55.074 56.048 0.230 0.000 1.426 283 H CB 1.098 30.987 29.762 0.212 0.000 1.410 283 H HN -0.003 nan 8.280 nan 0.000 0.597 284 P HA -0.194 nan 4.420 nan 0.000 0.218 284 P C 1.348 178.750 177.300 0.171 0.000 1.146 284 P CA 0.965 64.078 63.100 0.022 0.000 0.820 284 P CB -0.195 31.438 31.700 -0.111 0.000 0.778 285 F N -0.754 119.301 119.950 0.176 0.000 2.250 285 F HA -0.138 4.392 4.527 0.006 0.000 0.301 285 F C 1.317 176.917 175.800 -0.333 0.000 1.077 285 F CA 1.317 59.219 58.000 -0.164 0.000 1.348 285 F CB -0.579 38.140 39.000 -0.468 0.000 1.040 285 F HN -0.160 nan 8.300 nan 0.000 0.509 286 F N -0.203 119.783 119.950 0.059 0.000 2.693 286 F HA 0.166 4.697 4.527 0.006 0.000 0.303 286 F C 2.152 177.831 175.800 -0.202 0.000 1.097 286 F CA 0.033 57.925 58.000 -0.180 0.000 1.330 286 F CB -1.116 37.851 39.000 -0.056 0.000 1.067 286 F HN 0.042 nan 8.300 nan 0.000 0.565 287 Q N 1.168 120.971 119.800 0.006 0.000 2.181 287 Q HA -0.205 4.139 4.340 0.006 0.000 0.205 287 Q C 0.732 176.687 176.000 -0.074 0.000 0.980 287 Q CA 1.905 57.698 55.803 -0.017 0.000 0.862 287 Q CB -0.011 28.722 28.738 -0.009 0.000 0.905 287 Q HN 0.441 nan 8.270 nan 0.000 0.429 288 D N -0.630 119.696 120.400 -0.124 0.000 2.593 288 D HA 0.044 4.688 4.640 0.006 0.000 0.241 288 D C -0.046 176.147 176.300 -0.179 0.000 1.257 288 D CA -0.337 53.583 54.000 -0.134 0.000 0.828 288 D CB -0.075 40.654 40.800 -0.117 0.000 1.049 288 D HN 0.037 nan 8.370 nan 0.000 0.490 289 V N 1.380 121.157 119.914 -0.229 0.000 2.740 289 V HA 0.412 4.536 4.120 0.006 0.000 0.303 289 V C 0.335 176.291 176.094 -0.229 0.000 1.054 289 V CA 0.820 62.954 62.300 -0.278 0.000 1.106 289 V CB 0.903 32.421 31.823 -0.508 0.000 0.957 289 V HN 0.624 nan 8.190 nan 0.000 0.486 290 T N 3.122 117.573 114.554 -0.171 0.000 2.804 290 T HA 0.482 4.836 4.350 0.006 0.000 0.290 290 T C -0.665 173.985 174.700 -0.084 0.000 1.099 290 T CA -0.882 61.149 62.100 -0.114 0.000 1.011 290 T CB 1.631 70.447 68.868 -0.088 0.000 1.291 290 T HN 0.656 nan 8.240 nan 0.000 0.523 291 K N 1.840 122.208 120.400 -0.053 0.000 2.562 291 K HA 0.454 4.778 4.320 0.006 0.000 0.206 291 K C -2.644 173.934 176.600 -0.037 0.000 1.033 291 K CA -1.680 54.589 56.287 -0.030 0.000 1.029 291 K CB 0.321 32.821 32.500 0.000 0.000 1.393 291 K HN 0.404 nan 8.250 nan 0.000 0.539 292 P HA 0.039 nan 4.420 nan 0.000 0.274 292 P C -0.929 176.344 177.300 -0.046 0.000 1.246 292 P CA -0.715 62.353 63.100 -0.054 0.000 0.795 292 P CB 0.819 32.477 31.700 -0.070 0.000 1.006 293 V N -1.188 118.715 119.914 -0.019 0.000 2.427 293 V HA 0.599 4.723 4.120 0.006 0.000 0.286 293 V C -2.082 174.022 176.094 0.018 0.000 1.034 293 V CA -2.039 60.259 62.300 -0.002 0.000 0.893 293 V CB 0.759 32.589 31.823 0.011 0.000 0.982 293 V HN 0.484 nan 8.190 nan 0.000 0.452 294 P HA 0.270 nan 4.420 nan 0.000 0.276 294 P C -1.148 176.241 177.300 0.149 0.000 1.252 294 P CA -0.189 62.951 63.100 0.066 0.000 0.802 294 P CB 0.762 32.377 31.700 -0.142 0.000 1.035 295 H N 1.279 120.449 119.070 0.167 0.000 2.741 295 H HA 0.415 4.975 4.556 0.006 0.000 0.282 295 H C -0.681 174.759 175.328 0.187 0.000 1.122 295 H CA -0.244 55.886 56.048 0.137 0.000 1.293 295 H CB -0.831 29.004 29.762 0.122 0.000 1.415 295 H HN 0.187 nan 8.280 nan 0.000 0.472 296 L N 4.415 125.542 121.223 -0.160 0.000 2.307 296 L HA 0.605 4.948 4.340 0.006 0.000 0.284 296 L C 0.563 177.295 176.870 -0.229 0.000 1.023 296 L CA -0.903 53.862 54.840 -0.125 0.000 0.810 296 L CB 1.315 43.323 42.059 -0.085 0.000 1.231 296 L HN 0.648 nan 8.230 nan 0.000 0.423 297 R N 4.930 125.347 120.500 -0.137 0.000 2.247 297 R HA 0.674 5.017 4.340 0.006 0.000 0.329 297 R C -0.824 175.459 176.300 -0.028 0.000 1.014 297 R CA -0.334 55.704 56.100 -0.102 0.000 0.907 297 R CB 0.079 30.343 30.300 -0.061 0.000 1.146 297 R HN 0.605 nan 8.270 nan 0.000 0.499 298 L N 0.000 121.204 121.223 -0.032 0.000 2.949 298 L HA 0.000 4.344 4.340 0.006 0.000 0.249 298 L CA 0.000 54.848 54.840 0.013 0.000 0.813 298 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502