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 1vqm_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.297 177.300 -0.005 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 Q N 0.268 120.065 119.800 -0.006 0.000 2.398 2 Q HA -0.126 4.214 4.340 0.000 0.000 0.355 2 Q C -2.025 173.971 176.000 -0.006 0.000 1.334 2 Q CA 0.687 56.486 55.803 -0.008 0.000 0.993 2 Q CB -1.027 27.705 28.738 -0.010 0.000 1.112 2 Q HN 0.347 nan 8.270 nan 0.000 0.305 3 P HA 0.097 nan 4.420 nan 0.000 0.269 3 P C -0.050 177.248 177.300 -0.003 0.000 1.215 3 P CA 0.018 63.117 63.100 -0.003 0.000 0.780 3 P CB 0.688 32.388 31.700 -0.001 0.000 0.898 4 S N 1.846 117.545 115.700 -0.002 0.000 2.617 4 S HA 0.428 4.898 4.470 0.000 0.000 0.259 4 S C 0.170 174.770 174.600 -0.000 0.000 1.301 4 S CA -0.224 57.975 58.200 -0.002 0.000 0.984 4 S CB 0.243 63.442 63.200 -0.000 0.000 0.954 4 S HN 0.531 nan 8.310 nan 0.000 0.572 5 R N 0.874 121.374 120.500 0.000 0.000 3.737 5 R HA 0.212 4.552 4.340 0.000 0.000 0.240 5 R C -3.379 172.923 176.300 0.004 0.000 1.044 5 R CA -0.998 55.104 56.100 0.003 0.000 1.164 5 R CB 0.159 30.460 30.300 0.002 0.000 1.244 5 R HN 0.485 nan 8.270 nan 0.000 0.537 6 P HA 0.146 nan 4.420 nan 0.000 0.269 6 P C -0.552 176.756 177.300 0.014 0.000 1.215 6 P CA -0.330 62.778 63.100 0.014 0.000 0.780 6 P CB 0.459 32.171 31.700 0.021 0.000 0.898 7 R N 0.990 121.497 120.500 0.013 0.000 2.822 7 R HA 0.296 4.636 4.340 0.000 0.000 0.277 7 R C -0.284 176.035 176.300 0.033 0.000 1.102 7 R CA -0.506 55.598 56.100 0.006 0.000 1.207 7 R CB 0.076 30.370 30.300 -0.011 0.000 1.139 7 R HN 0.162 nan 8.270 nan 0.000 0.557 8 K N 1.079 121.499 120.400 0.032 0.000 2.263 8 K HA 0.293 4.613 4.320 0.000 0.000 0.282 8 K C 0.194 176.927 176.600 0.222 0.000 1.089 8 K CA 0.513 56.860 56.287 0.099 0.000 0.907 8 K CB 0.681 33.236 32.500 0.091 0.000 1.148 8 K HN 0.928 nan 8.250 nan 0.000 0.470 9 G N 1.334 110.273 108.800 0.232 0.000 2.730 9 G HA2 -0.219 3.741 3.960 0.000 0.000 0.686 9 G HA3 -0.219 3.741 3.960 0.000 0.000 0.686 9 G C -0.601 174.483 174.900 0.306 0.000 1.343 9 G CA -0.521 44.782 45.100 0.338 0.000 0.826 9 G HN 0.502 nan 8.290 nan 0.000 0.582 10 S N -0.818 115.051 115.700 0.281 0.000 2.585 10 S HA 0.587 5.057 4.470 0.000 0.000 0.277 10 S C 1.067 175.893 174.600 0.377 0.000 1.241 10 S CA -0.737 57.635 58.200 0.287 0.000 1.041 10 S CB 1.035 64.429 63.200 0.323 0.000 0.987 10 S HN 0.911 nan 8.310 nan 0.000 0.512 11 L N 4.651 126.029 121.223 0.258 0.000 2.628 11 L HA 0.350 4.690 4.340 0.000 0.000 0.229 11 L C 2.014 178.983 176.870 0.165 0.000 1.137 11 L CA 0.708 55.675 54.840 0.211 0.000 0.909 11 L CB -0.636 41.484 42.059 0.101 0.000 1.137 11 L HN 0.920 nan 8.230 nan 0.000 0.470 12 G N -2.061 106.853 108.800 0.189 0.000 2.880 12 G HA2 -0.091 3.869 3.960 0.000 0.000 0.209 12 G HA3 -0.091 3.869 3.960 0.000 0.000 0.209 12 G C 0.591 175.368 174.900 -0.205 0.000 1.157 12 G CA 0.032 45.115 45.100 -0.028 0.000 0.779 12 G HN 0.261 nan 8.290 nan 0.000 0.539 13 F N 1.234 121.174 119.950 -0.016 0.000 2.908 13 F HA 0.482 5.009 4.527 0.000 0.000 0.328 13 F C 1.104 176.841 175.800 -0.105 0.000 1.211 13 F CA -1.223 56.728 58.000 -0.081 0.000 1.291 13 F CB 0.841 39.760 39.000 -0.135 0.000 0.962 13 F HN 0.068 nan 8.300 nan 0.000 0.505 14 G N 0.396 109.253 108.800 0.094 0.000 2.597 14 G HA2 0.656 4.616 3.960 0.000 0.000 0.317 14 G HA3 0.656 4.616 3.960 0.000 0.000 0.317 14 G C -2.316 172.606 174.900 0.037 0.000 1.230 14 G CA -1.297 43.847 45.100 0.073 0.000 0.996 14 G HN -0.042 nan 8.290 nan 0.000 0.490 15 P HA 0.353 nan 4.420 nan 0.000 0.274 15 P C -0.610 176.709 177.300 0.031 0.000 1.237 15 P CA -0.596 62.548 63.100 0.074 0.000 0.793 15 P CB 1.258 33.005 31.700 0.077 0.000 0.977 16 R N 1.023 121.544 120.500 0.035 0.000 4.164 16 R HA 0.106 4.446 4.340 0.000 0.000 0.195 16 R C 0.681 177.092 176.300 0.184 0.000 1.712 16 R CA 0.045 56.093 56.100 -0.086 0.000 1.457 16 R CB -0.695 29.534 30.300 -0.119 0.000 1.387 16 R HN 0.466 nan 8.270 nan 0.000 0.785 17 K N -0.666 119.851 120.400 0.195 0.000 2.245 17 K HA 0.462 4.782 4.320 0.000 0.000 0.234 17 K C -0.470 176.296 176.600 0.278 0.000 1.021 17 K CA -0.995 55.421 56.287 0.215 0.000 0.898 17 K CB 1.380 33.959 32.500 0.131 0.000 1.163 17 K HN -0.026 nan 8.250 nan 0.000 0.459 18 R N 0.915 121.522 120.500 0.179 0.000 2.489 18 R HA 0.029 4.369 4.340 0.000 0.000 0.287 18 R C 0.048 176.473 176.300 0.207 0.000 1.053 18 R CA -0.108 56.116 56.100 0.208 0.000 1.036 18 R CB 0.844 31.236 30.300 0.153 0.000 0.966 18 R HN 0.616 nan 8.270 nan 0.000 0.432 19 S N 1.362 117.172 115.700 0.184 0.000 2.560 19 S HA -0.043 4.427 4.470 0.000 0.000 0.284 19 S C 1.178 175.829 174.600 0.084 0.000 1.327 19 S CA -0.226 57.996 58.200 0.037 0.000 1.055 19 S CB 0.892 63.963 63.200 -0.215 0.000 0.868 19 S HN 0.610 nan 8.310 nan 0.000 0.506 20 T N 3.746 118.327 114.554 0.045 0.000 2.857 20 T HA 0.043 4.393 4.350 0.000 0.000 0.266 20 T C 0.384 175.108 174.700 0.040 0.000 1.048 20 T CA 0.955 63.085 62.100 0.051 0.000 1.139 20 T CB 0.001 68.889 68.868 0.034 0.000 0.874 20 T HN 0.533 nan 8.240 nan 0.000 0.455 21 S N 0.581 116.278 115.700 -0.005 0.000 2.478 21 S HA 0.294 4.764 4.470 0.000 0.000 0.312 21 S C 0.667 175.223 174.600 -0.072 0.000 1.094 21 S CA -0.698 57.492 58.200 -0.016 0.000 1.081 21 S CB 2.399 65.585 63.200 -0.025 0.000 1.007 21 S HN 0.376 nan 8.310 nan 0.000 0.475 22 E N 2.206 122.385 120.200 -0.035 0.000 2.347 22 E HA -0.043 4.307 4.350 0.000 0.000 0.196 22 E C -0.115 176.416 176.600 -0.116 0.000 1.008 22 E CA 0.643 56.987 56.400 -0.094 0.000 0.852 22 E CB 0.280 30.009 29.700 0.048 0.000 0.783 22 E HN 0.506 nan 8.360 nan 0.000 0.505 23 T N 3.250 117.756 114.554 -0.080 0.000 2.780 23 T HA 0.227 4.577 4.350 0.000 0.000 0.294 23 T C -2.481 172.130 174.700 -0.149 0.000 0.949 23 T CA -1.441 60.599 62.100 -0.101 0.000 1.074 23 T CB 1.425 70.264 68.868 -0.048 0.000 0.910 23 T HN 0.042 nan 8.240 nan 0.000 0.501 24 P HA 0.226 nan 4.420 nan 0.000 0.269 24 P C -0.478 176.637 177.300 -0.308 0.000 1.209 24 P CA -0.431 62.484 63.100 -0.309 0.000 0.776 24 P CB 0.533 31.971 31.700 -0.437 0.000 0.876 25 R N 2.780 123.097 120.500 -0.305 0.000 2.468 25 R HA 0.359 4.699 4.340 0.000 0.000 0.302 25 R C -0.502 175.636 176.300 -0.271 0.000 1.041 25 R CA -0.627 55.351 56.100 -0.205 0.000 0.899 25 R CB 0.120 30.375 30.300 -0.076 0.000 1.167 25 R HN 0.447 nan 8.270 nan 0.000 0.483 26 F N 1.897 121.705 119.950 -0.236 0.000 2.563 26 F HA -0.026 4.501 4.527 0.000 0.000 0.363 26 F C 1.885 177.442 175.800 -0.406 0.000 1.123 26 F CA 0.380 58.120 58.000 -0.434 0.000 1.307 26 F CB 0.658 39.120 39.000 -0.897 0.000 1.115 26 F HN 0.553 nan 8.300 nan 0.000 0.592 27 N N -0.145 118.477 118.700 -0.130 0.000 2.238 27 N HA 0.209 4.949 4.740 0.000 0.000 0.222 27 N C -0.654 174.751 175.510 -0.176 0.000 1.133 27 N CA -0.142 52.831 53.050 -0.127 0.000 0.854 27 N CB 0.572 39.011 38.487 -0.081 0.000 1.041 27 N HN 0.360 nan 8.380 nan 0.000 0.510 28 S N -0.797 114.691 115.700 -0.354 0.000 2.552 28 S HA 0.447 4.917 4.470 0.000 0.000 0.272 28 S C -2.097 172.132 174.600 -0.619 0.000 1.150 28 S CA -0.778 57.228 58.200 -0.323 0.000 0.849 28 S CB 0.678 63.784 63.200 -0.157 0.000 1.113 28 S HN 0.360 nan 8.310 nan 0.000 0.458 29 W N 1.251 122.516 121.300 -0.058 0.000 2.975 29 W HA 0.563 5.223 4.660 0.000 0.000 0.342 29 W C -2.550 173.921 176.519 -0.081 0.000 1.168 29 W CA -1.778 55.507 57.345 -0.100 0.000 1.141 29 W CB 0.203 29.613 29.460 -0.082 0.000 1.445 29 W HN 0.432 nan 8.180 nan 0.000 0.560 30 P HA 0.080 nan 4.420 nan 0.000 0.271 30 P C -0.204 177.141 177.300 0.076 0.000 1.233 30 P CA -0.205 62.951 63.100 0.092 0.000 0.789 30 P CB 0.511 32.253 31.700 0.071 0.000 0.951 31 S N -0.207 115.517 115.700 0.039 0.000 2.617 31 S HA 0.223 4.693 4.470 0.000 0.000 0.269 31 S C -0.225 174.378 174.600 0.005 0.000 1.292 31 S CA -0.783 57.431 58.200 0.023 0.000 1.010 31 S CB 0.344 63.552 63.200 0.014 0.000 0.944 31 S HN 0.264 nan 8.310 nan 0.000 0.536 32 D N 2.009 122.406 120.400 -0.006 0.000 2.343 32 D HA 0.307 4.947 4.640 0.000 0.000 0.255 32 D C -0.009 176.277 176.300 -0.022 0.000 1.187 32 D CA 0.132 54.119 54.000 -0.022 0.000 0.875 32 D CB 1.020 41.804 40.800 -0.027 0.000 1.136 32 D HN 0.582 nan 8.370 nan 0.000 0.469 33 D N 0.903 121.285 120.400 -0.031 0.000 2.756 33 D HA 0.091 4.731 4.640 0.000 0.000 0.148 33 D C 1.210 177.484 176.300 -0.042 0.000 1.444 33 D CA -0.154 53.828 54.000 -0.030 0.000 1.556 33 D CB -0.225 40.562 40.800 -0.022 0.000 1.646 33 D HN 0.399 nan 8.370 nan 0.000 0.205 34 G N 0.967 109.738 108.800 -0.050 0.000 2.443 34 G HA2 0.049 4.009 3.960 0.000 0.000 0.286 34 G HA3 0.049 4.009 3.960 0.000 0.000 0.286 34 G C 0.204 175.053 174.900 -0.085 0.000 1.393 34 G CA -0.091 44.971 45.100 -0.063 0.000 1.080 34 G HN 0.157 nan 8.290 nan 0.000 0.566 35 Q N 0.251 119.987 119.800 -0.108 0.000 2.492 35 Q HA 0.161 4.501 4.340 0.000 0.000 0.238 35 Q C -2.079 173.804 176.000 -0.196 0.000 1.045 35 Q CA -1.129 54.582 55.803 -0.153 0.000 0.934 35 Q CB 0.053 28.684 28.738 -0.178 0.000 1.276 35 Q HN 0.223 nan 8.270 nan 0.000 0.521 36 P HA 0.077 nan 4.420 nan 0.000 0.269 36 P C -0.679 176.450 177.300 -0.285 0.000 1.211 36 P CA 0.267 63.215 63.100 -0.253 0.000 0.781 36 P CB 0.459 31.986 31.700 -0.289 0.000 0.877 37 G N -0.624 108.156 108.800 -0.033 0.000 2.442 37 G HA2 0.335 4.295 3.960 0.000 0.000 0.296 37 G HA3 0.335 4.295 3.960 0.000 0.000 0.296 37 G C -1.499 173.401 174.900 0.000 0.000 1.564 37 G CA -0.619 44.511 45.100 0.051 0.000 0.828 37 G HN 0.324 nan 8.290 nan 0.000 0.571 38 V N 1.066 120.972 119.914 -0.013 0.000 2.521 38 V HA 0.153 4.273 4.120 0.000 0.000 0.286 38 V C 0.890 176.946 176.094 -0.064 0.000 1.034 38 V CA 0.341 62.602 62.300 -0.065 0.000 1.045 38 V CB 1.231 33.029 31.823 -0.041 0.000 0.974 38 V HN 0.740 nan 8.190 nan 0.000 0.480 39 Q N 3.477 123.220 119.800 -0.094 0.000 2.412 39 Q HA 0.480 4.820 4.340 0.000 0.000 0.298 39 Q C 0.602 176.717 176.000 0.192 0.000 0.938 39 Q CA 0.042 55.837 55.803 -0.014 0.000 0.968 39 Q CB 0.710 29.441 28.738 -0.012 0.000 1.187 39 Q HN 0.997 nan 8.270 nan 0.000 0.421 40 G N 0.089 109.039 108.800 0.250 0.000 2.355 40 G HA2 0.403 4.363 3.960 0.000 0.000 0.296 40 G HA3 0.403 4.363 3.960 0.000 0.000 0.296 40 G C -2.150 173.133 174.900 0.638 0.000 1.507 40 G CA -0.651 44.760 45.100 0.518 0.000 0.823 40 G HN 0.118 nan 8.290 nan 0.000 0.569 41 F N -0.280 119.995 119.950 0.542 0.000 2.831 41 F HA 0.861 5.388 4.527 0.000 0.000 0.318 41 F C -0.683 175.381 175.800 0.439 0.000 1.174 41 F CA 0.187 58.442 58.000 0.425 0.000 0.918 41 F CB 1.624 40.870 39.000 0.409 0.000 1.364 41 F HN 1.397 nan 8.300 nan 0.000 0.475 42 A N 0.628 123.355 122.820 -0.155 0.000 2.609 42 A HA 0.933 5.253 4.320 0.000 0.000 0.291 42 A C -1.065 176.528 177.584 0.015 0.000 1.096 42 A CA -0.155 51.883 52.037 0.003 0.000 0.684 42 A CB 1.471 20.355 19.000 -0.193 0.000 1.282 42 A HN 1.713 nan 8.150 nan 0.000 0.412 43 G N -1.322 107.464 108.800 -0.023 0.000 2.606 43 G HA2 0.581 4.541 3.960 0.000 0.000 0.300 43 G HA3 0.581 4.541 3.960 0.000 0.000 0.300 43 G C -2.204 172.498 174.900 -0.331 0.000 1.360 43 G CA -0.449 44.652 45.100 0.001 0.000 0.783 43 G HN 0.658 nan 8.290 nan 0.000 0.484 44 Y N 0.402 120.753 120.300 0.085 0.000 2.364 44 Y HA 0.533 5.083 4.550 0.000 0.000 0.340 44 Y C 0.648 176.530 175.900 -0.030 0.000 0.975 44 Y CA -0.748 57.378 58.100 0.044 0.000 1.089 44 Y CB 2.245 40.766 38.460 0.102 0.000 1.192 44 Y HN 0.479 nan 8.280 nan 0.000 0.454 45 K N 1.746 122.154 120.400 0.013 0.000 2.401 45 K HA 0.418 4.738 4.320 0.000 0.000 0.278 45 K C 0.214 176.546 176.600 -0.447 0.000 1.018 45 K CA 0.540 56.733 56.287 -0.156 0.000 0.981 45 K CB 0.709 33.133 32.500 -0.127 0.000 0.933 45 K HN 0.929 nan 8.250 nan 0.000 0.477 46 A N 3.482 125.856 122.820 -0.743 0.000 1.993 46 A HA 0.436 4.756 4.320 0.000 0.000 0.202 46 A C 0.706 177.645 177.584 -1.075 0.000 1.461 46 A CA 0.959 52.040 52.037 -1.593 0.000 0.824 46 A CB 0.202 18.300 19.000 -1.503 0.000 1.024 46 A HN 0.873 nan 8.150 nan 0.000 0.507 47 G N -1.755 106.613 108.800 -0.721 0.000 2.336 47 G HA2 0.460 4.420 3.960 0.000 0.000 0.286 47 G HA3 0.460 4.420 3.960 0.000 0.000 0.286 47 G C -1.298 173.584 174.900 -0.029 0.000 1.269 47 G CA -0.478 44.498 45.100 -0.206 0.000 0.873 47 G HN 0.205 nan 8.290 nan 0.000 0.494 48 M N 0.403 120.133 119.600 0.217 0.000 2.644 48 M HA 0.737 5.217 4.480 0.000 0.000 0.304 48 M C 0.036 176.476 176.300 0.233 0.000 1.215 48 M CA -0.666 54.737 55.300 0.172 0.000 0.871 48 M CB 2.783 35.441 32.600 0.097 0.000 1.740 48 M HN 1.093 nan 8.290 nan 0.000 0.464 49 T N -2.672 111.978 114.554 0.160 0.000 2.711 49 T HA 0.583 4.933 4.350 0.000 0.000 0.302 49 T C -1.429 173.356 174.700 0.142 0.000 1.373 49 T CA -0.962 61.209 62.100 0.117 0.000 1.000 49 T CB 1.706 70.578 68.868 0.007 0.000 1.483 49 T HN 0.839 nan 8.240 nan 0.000 0.499 50 H N -0.946 118.118 119.070 -0.010 0.000 2.771 50 H HA 0.878 5.434 4.556 0.000 0.000 0.367 50 H C -1.405 173.903 175.328 -0.034 0.000 1.172 50 H CA -1.256 54.792 56.048 0.000 0.000 1.186 50 H CB 1.434 31.213 29.762 0.028 0.000 1.790 50 H HN 0.723 nan 8.280 nan 0.000 0.556 51 V N 1.535 121.478 119.914 0.047 0.000 2.808 51 V HA 0.351 4.471 4.120 0.000 0.000 0.308 51 V C -1.103 175.049 176.094 0.096 0.000 1.099 51 V CA -0.716 61.567 62.300 -0.029 0.000 0.920 51 V CB 1.930 33.732 31.823 -0.035 0.000 1.014 51 V HN 0.660 nan 8.190 nan 0.000 0.425 52 V N 7.505 127.503 119.914 0.141 0.000 2.461 52 V HA 0.493 4.613 4.120 0.000 0.000 0.275 52 V C -0.112 176.044 176.094 0.104 0.000 1.047 52 V CA -0.243 62.153 62.300 0.161 0.000 0.955 52 V CB 1.019 32.967 31.823 0.208 0.000 0.988 52 V HN 0.672 nan 8.190 nan 0.000 0.471 53 L N 4.850 126.121 121.223 0.080 0.000 2.323 53 L HA 0.613 4.953 4.340 0.000 0.000 0.265 53 L C -0.203 176.697 176.870 0.049 0.000 1.012 53 L CA -0.411 54.463 54.840 0.057 0.000 0.820 53 L CB 2.292 44.379 42.059 0.047 0.000 1.334 53 L HN 0.375 nan 8.230 nan 0.000 0.427 54 V N 2.490 122.428 119.914 0.039 0.000 2.385 54 V HA 0.245 4.365 4.120 0.000 0.000 0.269 54 V C 0.373 176.485 176.094 0.030 0.000 1.043 54 V CA -0.891 61.428 62.300 0.032 0.000 0.906 54 V CB 0.977 32.816 31.823 0.027 0.000 0.995 54 V HN 0.729 nan 8.190 nan 0.000 0.467 55 N N 4.188 122.907 118.700 0.031 0.000 2.315 55 N HA -0.118 4.622 4.740 0.000 0.000 0.270 55 N C 0.730 176.257 175.510 0.027 0.000 1.329 55 N CA 0.532 53.600 53.050 0.031 0.000 0.860 55 N CB 0.740 39.245 38.487 0.030 0.000 1.095 55 N HN 0.788 nan 8.380 nan 0.000 0.487 56 D N 2.820 123.237 120.400 0.028 0.000 2.216 56 D HA -0.086 4.554 4.640 0.000 0.000 0.208 56 D C -0.248 176.070 176.300 0.030 0.000 0.960 56 D CA 0.270 54.285 54.000 0.025 0.000 0.861 56 D CB 0.133 40.945 40.800 0.020 0.000 0.985 56 D HN 0.689 nan 8.370 nan 0.000 0.493 57 E N 1.955 122.178 120.200 0.039 0.000 2.905 57 E HA -0.092 4.258 4.350 0.000 0.000 0.240 57 E C -1.569 175.050 176.600 0.032 0.000 0.990 57 E CA -0.802 55.623 56.400 0.042 0.000 0.954 57 E CB 1.009 30.737 29.700 0.047 0.000 0.908 57 E HN 0.198 nan 8.360 nan 0.000 0.532 58 P HA -0.106 nan 4.420 nan 0.000 0.230 58 P C -0.063 177.250 177.300 0.022 0.000 1.158 58 P CA 0.856 63.971 63.100 0.024 0.000 0.769 58 P CB 0.411 32.125 31.700 0.023 0.000 0.807 59 N N -0.759 117.956 118.700 0.024 0.000 2.187 59 N HA 0.037 4.777 4.740 0.000 0.000 0.212 59 N C 0.168 175.690 175.510 0.020 0.000 1.152 59 N CA 0.144 53.207 53.050 0.020 0.000 0.872 59 N CB 0.573 39.072 38.487 0.020 0.000 1.025 59 N HN 0.036 nan 8.380 nan 0.000 0.514 60 S N 1.410 117.123 115.700 0.022 0.000 2.480 60 S HA 0.355 4.825 4.470 0.000 0.000 0.286 60 S C -1.736 172.875 174.600 0.019 0.000 1.180 60 S CA -1.411 56.802 58.200 0.022 0.000 1.075 60 S CB 1.496 64.712 63.200 0.026 0.000 0.996 60 S HN -0.117 nan 8.310 nan 0.000 0.487 61 P HA 0.027 nan 4.420 nan 0.000 0.226 61 P C 0.419 177.728 177.300 0.015 0.000 1.146 61 P CA 0.849 63.957 63.100 0.014 0.000 0.773 61 P CB 0.110 31.818 31.700 0.013 0.000 0.772 62 R N -0.761 119.750 120.500 0.017 0.000 2.468 62 R HA 0.121 4.461 4.340 0.000 0.000 0.280 62 R C 0.446 176.758 176.300 0.020 0.000 0.963 62 R CA -0.270 55.841 56.100 0.018 0.000 1.083 62 R CB 0.071 30.383 30.300 0.020 0.000 1.200 62 R HN 0.279 nan 8.270 nan 0.000 0.541 63 E N 0.927 121.139 120.200 0.019 0.000 2.652 63 E HA -0.079 4.271 4.350 0.000 0.000 0.255 63 E C 0.579 177.190 176.600 0.018 0.000 0.952 63 E CA 1.055 57.467 56.400 0.020 0.000 0.947 63 E CB 0.193 29.904 29.700 0.019 0.000 0.912 63 E HN 0.465 nan 8.360 nan 0.000 0.489 64 G N 3.859 112.671 108.800 0.019 0.000 2.132 64 G HA2 -0.245 3.715 3.960 0.000 0.000 0.234 64 G HA3 -0.245 3.715 3.960 0.000 0.000 0.234 64 G C 0.010 174.921 174.900 0.018 0.000 0.989 64 G CA 0.292 45.402 45.100 0.017 0.000 0.676 64 G HN 0.466 nan 8.290 nan 0.000 0.522 65 M N 0.151 119.764 119.600 0.021 0.000 2.724 65 M HA 0.448 4.928 4.480 0.000 0.000 0.310 65 M C -0.135 176.182 176.300 0.027 0.000 1.217 65 M CA -0.992 54.321 55.300 0.022 0.000 0.894 65 M CB 1.366 33.978 32.600 0.020 0.000 1.719 65 M HN -0.042 nan 8.290 nan 0.000 0.479 66 E N 2.201 122.418 120.200 0.028 0.000 2.415 66 E HA 0.086 4.436 4.350 0.000 0.000 0.263 66 E C -1.021 175.604 176.600 0.042 0.000 0.995 66 E CA 0.567 56.989 56.400 0.037 0.000 0.915 66 E CB 0.526 30.246 29.700 0.033 0.000 0.951 66 E HN 0.465 nan 8.360 nan 0.000 0.449 67 E N 1.301 121.533 120.200 0.054 0.000 2.274 67 E HA 0.202 4.552 4.350 0.000 0.000 0.269 67 E C -1.305 175.342 176.600 0.078 0.000 0.891 67 E CA -0.378 56.056 56.400 0.056 0.000 0.784 67 E CB 1.384 31.113 29.700 0.049 0.000 1.225 67 E HN 0.190 nan 8.360 nan 0.000 0.412 68 T N 2.474 117.078 114.554 0.084 0.000 2.794 68 T HA 0.356 4.706 4.350 0.000 0.000 0.296 68 T C -0.577 174.180 174.700 0.096 0.000 0.949 68 T CA -0.277 61.895 62.100 0.119 0.000 1.101 68 T CB 0.688 69.622 68.868 0.111 0.000 0.905 68 T HN 0.140 nan 8.240 nan 0.000 0.516 69 V N 6.716 126.700 119.914 0.116 0.000 2.638 69 V HA 0.385 4.505 4.120 0.000 0.000 0.306 69 V C -2.433 173.727 176.094 0.111 0.000 1.052 69 V CA -2.311 60.044 62.300 0.091 0.000 0.885 69 V CB 2.021 33.887 31.823 0.073 0.000 0.999 69 V HN 0.651 nan 8.190 nan 0.000 0.424 70 P HA 0.378 nan 4.420 nan 0.000 0.275 70 P C -1.018 176.328 177.300 0.078 0.000 1.227 70 P CA -0.075 63.079 63.100 0.090 0.000 0.781 70 P CB 1.011 32.745 31.700 0.056 0.000 0.906 71 V N 2.893 122.855 119.914 0.080 0.000 2.888 71 V HA 0.362 4.482 4.120 0.000 0.000 0.309 71 V C -0.346 175.779 176.094 0.051 0.000 1.114 71 V CA -0.367 61.968 62.300 0.059 0.000 0.940 71 V CB 2.693 34.544 31.823 0.047 0.000 1.021 71 V HN 0.433 nan 8.190 nan 0.000 0.426 72 T N 3.751 118.326 114.554 0.035 0.000 2.758 72 T HA 0.457 4.807 4.350 0.000 0.000 0.285 72 T C -0.307 174.383 174.700 -0.017 0.000 0.981 72 T CA -0.299 61.803 62.100 0.004 0.000 0.965 72 T CB 1.357 70.220 68.868 -0.007 0.000 0.927 72 T HN 0.360 nan 8.240 nan 0.000 0.448 73 V N 5.826 125.685 119.914 -0.092 0.000 2.427 73 V HA 0.340 4.460 4.120 0.000 0.000 0.268 73 V C 0.156 176.142 176.094 -0.179 0.000 1.046 73 V CA -0.359 61.853 62.300 -0.147 0.000 0.970 73 V CB 0.060 31.703 31.823 -0.301 0.000 1.001 73 V HN 0.761 nan 8.190 nan 0.000 0.476 74 I N 4.425 124.988 120.570 -0.012 0.000 2.406 74 I HA 0.367 4.537 4.170 0.000 0.000 0.290 74 I C 0.347 176.538 176.117 0.123 0.000 0.999 74 I CA -0.490 60.839 61.300 0.048 0.000 1.124 74 I CB 1.730 39.860 38.000 0.217 0.000 1.289 74 I HN 0.563 nan 8.210 nan 0.000 0.441 75 E N 4.908 125.184 120.200 0.127 0.000 2.166 75 E HA 0.133 4.483 4.350 0.000 0.000 0.279 75 E C -0.198 176.555 176.600 0.255 0.000 1.095 75 E CA -0.066 56.458 56.400 0.207 0.000 0.888 75 E CB 0.740 30.583 29.700 0.238 0.000 1.041 75 E HN 0.560 nan 8.360 nan 0.000 0.414 76 T N 1.102 115.793 114.554 0.228 0.000 3.390 76 T HA 0.327 4.677 4.350 0.000 0.000 0.315 76 T C -2.516 172.353 174.700 0.283 0.000 1.799 76 T CA -2.102 60.171 62.100 0.288 0.000 1.553 76 T CB 0.337 69.330 68.868 0.208 0.000 1.002 76 T HN 0.099 nan 8.240 nan 0.000 0.715 77 P HA 0.284 nan 4.420 nan 0.000 0.272 77 P C -2.553 174.886 177.300 0.232 0.000 1.254 77 P CA -1.280 61.928 63.100 0.180 0.000 0.795 77 P CB -0.397 31.387 31.700 0.140 0.000 1.022 78 P HA 0.171 nan 4.420 nan 0.000 0.271 78 P C -0.332 176.962 177.300 -0.010 0.000 1.216 78 P CA 0.680 63.858 63.100 0.130 0.000 0.776 78 P CB 0.318 32.054 31.700 0.061 0.000 0.881 79 M N 2.263 121.758 119.600 -0.175 0.000 2.849 79 M HA 0.499 4.979 4.480 0.000 0.000 0.299 79 M C 0.318 176.454 176.300 -0.273 0.000 1.223 79 M CA -0.700 54.371 55.300 -0.382 0.000 0.856 79 M CB 1.743 33.956 32.600 -0.646 0.000 1.680 79 M HN 0.099 nan 8.290 nan 0.000 0.506 80 R N 0.478 120.828 120.500 -0.251 0.000 2.473 80 R HA 0.499 4.840 4.340 0.000 0.000 0.303 80 R C -1.184 175.168 176.300 0.086 0.000 1.002 80 R CA -0.567 55.518 56.100 -0.024 0.000 0.884 80 R CB 1.601 31.847 30.300 -0.090 0.000 1.173 80 R HN 0.789 nan 8.270 nan 0.000 0.464 81 A N 2.954 125.874 122.820 0.168 0.000 2.475 81 A HA 0.094 4.414 4.320 0.000 0.000 0.293 81 A C 1.032 178.585 177.584 -0.052 0.000 1.252 81 A CA -0.222 51.803 52.037 -0.020 0.000 0.920 81 A CB 0.377 19.230 19.000 -0.243 0.000 1.125 81 A HN 0.595 nan 8.150 nan 0.000 0.528 82 V N 2.026 121.911 119.914 -0.049 0.000 3.406 82 V HA 0.418 4.538 4.120 0.000 0.000 0.263 82 V C 0.990 176.810 176.094 -0.457 0.000 1.172 82 V CA 1.792 64.036 62.300 -0.093 0.000 1.140 82 V CB -0.533 31.355 31.823 0.108 0.000 0.784 82 V HN 1.181 nan 8.190 nan 0.000 0.467 83 A N -0.354 122.138 122.820 -0.547 0.000 2.586 83 A HA 0.638 4.958 4.320 0.000 0.000 0.291 83 A C -1.950 175.393 177.584 -0.402 0.000 1.062 83 A CA -0.393 51.205 52.037 -0.731 0.000 0.666 83 A CB 1.437 19.412 19.000 -1.709 0.000 1.281 83 A HN 0.012 nan 8.150 nan 0.000 0.421 84 L N 1.461 122.509 121.223 -0.292 0.000 2.343 84 L HA 0.673 5.013 4.340 0.000 0.000 0.278 84 L C -0.225 176.586 176.870 -0.099 0.000 0.996 84 L CA -0.274 54.471 54.840 -0.157 0.000 0.831 84 L CB 1.131 43.126 42.059 -0.107 0.000 1.232 84 L HN 0.975 nan 8.230 nan 0.000 0.413 85 R N 4.262 124.719 120.500 -0.072 0.000 2.532 85 R HA 0.833 5.173 4.340 0.000 0.000 0.295 85 R C -1.242 175.032 176.300 -0.043 0.000 0.968 85 R CA -0.405 55.658 56.100 -0.062 0.000 0.916 85 R CB 1.819 32.074 30.300 -0.075 0.000 1.124 85 R HN 0.775 nan 8.270 nan 0.000 0.463 86 A N 3.728 126.495 122.820 -0.087 0.000 2.342 86 A HA 0.524 4.844 4.320 0.000 0.000 0.323 86 A C -1.732 175.783 177.584 -0.115 0.000 1.125 86 A CA -0.580 51.443 52.037 -0.023 0.000 0.785 86 A CB 0.838 19.838 19.000 0.000 0.000 1.221 86 A HN 0.698 nan 8.150 nan 0.000 0.463 87 Y N 0.836 121.143 120.300 0.012 0.000 2.387 87 Y HA 0.462 5.012 4.550 0.000 0.000 0.336 87 Y C 0.713 176.630 175.900 0.028 0.000 1.067 87 Y CA -0.347 57.769 58.100 0.027 0.000 1.114 87 Y CB 1.659 40.136 38.460 0.027 0.000 1.208 87 Y HN 0.817 nan 8.280 nan 0.000 0.458 88 E N 1.026 121.322 120.200 0.160 0.000 2.221 88 E HA 0.389 4.739 4.350 0.000 0.000 0.268 88 E C -1.451 175.220 176.600 0.119 0.000 0.933 88 E CA -1.071 55.397 56.400 0.114 0.000 0.809 88 E CB 1.458 31.205 29.700 0.077 0.000 1.190 88 E HN 0.375 nan 8.360 nan 0.000 0.406 89 D N 1.880 122.333 120.400 0.087 0.000 2.264 89 D HA 0.237 4.877 4.640 0.000 0.000 0.250 89 D C -0.371 175.961 176.300 0.052 0.000 1.113 89 D CA 0.192 54.233 54.000 0.068 0.000 0.871 89 D CB 1.704 42.532 40.800 0.047 0.000 1.167 89 D HN 0.611 nan 8.370 nan 0.000 0.447 90 T N -1.155 113.427 114.554 0.046 0.000 2.865 90 T HA 0.435 4.785 4.350 0.000 0.000 0.294 90 T C -2.219 172.437 174.700 -0.074 0.000 1.119 90 T CA -1.655 60.456 62.100 0.017 0.000 1.007 90 T CB 1.786 70.710 68.868 0.094 0.000 1.225 90 T HN -0.137 nan 8.240 nan 0.000 0.515 91 P HA -0.005 nan 4.420 nan 0.000 0.218 91 P C 0.191 177.167 177.300 -0.540 0.000 1.146 91 P CA 1.166 63.986 63.100 -0.468 0.000 0.813 91 P CB -0.203 31.050 31.700 -0.745 0.000 0.778 92 Y N -1.810 118.510 120.300 0.033 0.000 2.571 92 Y HA 0.465 5.015 4.550 0.000 0.000 0.275 92 Y C 1.568 177.492 175.900 0.041 0.000 1.179 92 Y CA 0.041 58.161 58.100 0.034 0.000 1.242 92 Y CB -0.032 38.448 38.460 0.034 0.000 1.126 92 Y HN -0.049 nan 8.280 nan 0.000 0.524 93 G N 0.322 109.183 108.800 0.102 0.000 2.447 93 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 93 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 93 G C -1.038 173.931 174.900 0.115 0.000 1.261 93 G CA -1.118 44.039 45.100 0.095 0.000 1.000 93 G HN 0.102 nan 8.290 nan 0.000 0.515 94 Q N 0.286 120.159 119.800 0.122 0.000 2.259 94 Q HA 0.638 4.978 4.340 0.000 0.000 0.249 94 Q C 0.206 176.361 176.000 0.258 0.000 0.914 94 Q CA -0.036 55.873 55.803 0.177 0.000 0.904 94 Q CB 1.279 30.096 28.738 0.132 0.000 1.213 94 Q HN 0.494 nan 8.270 nan 0.000 0.428 95 R N 2.271 122.939 120.500 0.280 0.000 2.651 95 R HA 0.417 4.757 4.340 0.000 0.000 0.278 95 R C -2.720 173.623 176.300 0.072 0.000 1.010 95 R CA -2.235 53.990 56.100 0.208 0.000 0.896 95 R CB 1.712 32.090 30.300 0.131 0.000 1.211 95 R HN 0.396 nan 8.270 nan 0.000 0.456 96 P HA -0.010 nan 4.420 nan 0.000 0.266 96 P C -0.165 177.034 177.300 -0.169 0.000 1.195 96 P CA 0.169 63.018 63.100 -0.418 0.000 0.768 96 P CB 0.792 32.306 31.700 -0.311 0.000 0.838 97 L N 2.058 123.186 121.223 -0.158 0.000 2.453 97 L HA 0.245 4.586 4.340 0.000 0.000 0.190 97 L C 0.329 177.183 176.870 -0.027 0.000 1.093 97 L CA 1.018 55.828 54.840 -0.050 0.000 0.834 97 L CB 0.331 42.380 42.059 -0.017 0.000 1.090 97 L HN 0.480 nan 8.230 nan 0.000 0.489 98 T N -2.642 111.895 114.554 -0.029 0.000 2.718 98 T HA 0.460 4.810 4.350 0.000 0.000 0.306 98 T C -1.327 173.403 174.700 0.049 0.000 1.485 98 T CA -0.874 61.245 62.100 0.032 0.000 0.997 98 T CB 2.231 71.137 68.868 0.064 0.000 1.504 98 T HN 0.053 nan 8.240 nan 0.000 0.497 99 E N -0.024 120.265 120.200 0.149 0.000 2.314 99 E HA 0.607 4.957 4.350 0.000 0.000 0.272 99 E C -1.456 175.339 176.600 0.325 0.000 0.884 99 E CA -1.025 55.488 56.400 0.187 0.000 0.753 99 E CB 2.804 32.682 29.700 0.297 0.000 1.213 99 E HN 0.446 nan 8.360 nan 0.000 0.432 100 V N 2.895 122.930 119.914 0.202 0.000 2.328 100 V HA 0.323 4.443 4.120 0.000 0.000 0.278 100 V C -0.707 175.495 176.094 0.180 0.000 1.021 100 V CA -0.641 61.846 62.300 0.312 0.000 0.838 100 V CB -0.018 31.884 31.823 0.132 0.000 0.999 100 V HN 0.623 nan 8.190 nan 0.000 0.447 101 W N 2.816 124.229 121.300 0.188 0.000 2.342 101 W HA 0.724 5.384 4.660 0.000 0.000 0.530 101 W C 0.959 177.568 176.519 0.151 0.000 1.880 101 W CA 0.072 57.461 57.345 0.074 0.000 2.052 101 W CB 0.754 30.130 29.460 -0.140 0.000 2.206 101 W HN 0.616 nan 8.180 nan 0.000 0.741 102 T N -3.580 111.209 114.554 0.393 0.000 2.591 102 T HA 0.370 4.721 4.350 0.000 0.000 0.274 102 T C -0.233 174.408 174.700 -0.098 0.000 0.945 102 T CA -0.503 61.642 62.100 0.075 0.000 1.087 102 T CB 1.594 70.392 68.868 -0.116 0.000 1.416 102 T HN 0.344 nan 8.240 nan 0.000 0.514 103 D N -0.337 119.869 120.400 -0.324 0.000 2.597 103 D HA 0.128 4.768 4.640 0.000 0.000 0.261 103 D C 0.044 175.957 176.300 -0.645 0.000 1.023 103 D CA 0.164 53.966 54.000 -0.331 0.000 0.927 103 D CB 0.379 41.117 40.800 -0.103 0.000 1.168 103 D HN 0.619 nan 8.370 nan 0.000 0.491 104 E N 0.693 120.573 120.200 -0.533 0.000 2.129 104 E HA 0.300 4.650 4.350 0.000 0.000 0.283 104 E C -0.826 175.495 176.600 -0.464 0.000 1.080 104 E CA 0.088 56.271 56.400 -0.360 0.000 0.867 104 E CB 0.581 30.190 29.700 -0.151 0.000 1.056 104 E HN 0.043 nan 8.360 nan 0.000 0.404 105 F N 0.939 120.962 119.950 0.122 0.000 2.546 105 F HA 0.177 4.704 4.527 0.000 0.000 0.320 105 F C 0.720 176.613 175.800 0.154 0.000 1.076 105 F CA -1.179 56.919 58.000 0.162 0.000 0.928 105 F CB 1.226 40.310 39.000 0.140 0.000 1.189 105 F HN 0.439 nan 8.300 nan 0.000 0.465 106 H N 1.486 120.760 119.070 0.341 0.000 2.897 106 H HA -0.022 4.535 4.556 0.000 0.000 0.347 106 H C 1.282 176.716 175.328 0.177 0.000 1.068 106 H CA 0.803 56.994 56.048 0.239 0.000 1.426 106 H CB 1.550 31.496 29.762 0.308 0.000 1.410 106 H HN 0.846 nan 8.280 nan 0.000 0.597 107 S N 2.901 118.389 115.700 -0.355 0.000 2.444 107 S HA -0.206 4.264 4.470 0.000 0.000 0.244 107 S C 0.890 175.517 174.600 0.045 0.000 1.025 107 S CA 1.833 59.949 58.200 -0.140 0.000 0.995 107 S CB -0.055 63.012 63.200 -0.222 0.000 0.781 107 S HN 0.800 nan 8.310 nan 0.000 0.496 108 E N -0.348 120.008 120.200 0.260 0.000 2.693 108 E HA 0.303 4.653 4.350 0.000 0.000 0.214 108 E C 0.788 177.464 176.600 0.128 0.000 0.990 108 E CA -0.228 56.291 56.400 0.198 0.000 1.047 108 E CB 0.406 30.232 29.700 0.210 0.000 1.039 108 E HN 0.328 nan 8.360 nan 0.000 0.475 109 L N 2.047 123.335 121.223 0.108 0.000 2.456 109 L HA -0.099 4.241 4.340 0.000 0.000 0.224 109 L C 1.447 178.270 176.870 -0.078 0.000 1.148 109 L CA 1.584 56.385 54.840 -0.064 0.000 0.825 109 L CB -0.088 41.905 42.059 -0.109 0.000 0.937 109 L HN 0.128 nan 8.230 nan 0.000 0.450 110 D N -1.687 118.688 120.400 -0.042 0.000 2.336 110 D HA -0.130 4.510 4.640 0.000 0.000 0.229 110 D C 1.644 177.921 176.300 -0.038 0.000 1.061 110 D CA 0.132 54.095 54.000 -0.062 0.000 0.875 110 D CB -0.129 40.641 40.800 -0.051 0.000 0.904 110 D HN 0.384 nan 8.370 nan 0.000 0.525 111 R N -0.293 120.194 120.500 -0.020 0.000 2.280 111 R HA 0.114 4.454 4.340 0.000 0.000 0.195 111 R C 1.116 177.407 176.300 -0.015 0.000 0.935 111 R CA 0.629 56.724 56.100 -0.009 0.000 1.033 111 R CB 0.515 30.821 30.300 0.009 0.000 0.964 111 R HN 0.143 nan 8.270 nan 0.000 0.489 112 T N -0.279 114.258 114.554 -0.029 0.000 3.058 112 T HA 0.191 4.541 4.350 0.000 0.000 0.247 112 T C -0.072 174.606 174.700 -0.035 0.000 0.987 112 T CA 0.077 62.164 62.100 -0.023 0.000 1.062 112 T CB 0.356 69.214 68.868 -0.017 0.000 1.048 112 T HN -0.029 nan 8.240 nan 0.000 0.468 113 L N -0.794 120.390 121.223 -0.064 0.000 2.341 113 L HA 0.716 5.056 4.340 0.000 0.000 0.254 113 L C -1.644 175.144 176.870 -0.136 0.000 1.040 113 L CA -1.239 53.550 54.840 -0.086 0.000 0.837 113 L CB 0.600 42.615 42.059 -0.073 0.000 1.425 113 L HN -0.274 nan 8.230 nan 0.000 0.414 114 D N 1.453 121.758 120.400 -0.159 0.000 2.374 114 D HA 0.263 4.903 4.640 0.000 0.000 0.240 114 D C -0.158 175.963 176.300 -0.299 0.000 1.229 114 D CA 0.010 53.898 54.000 -0.188 0.000 0.895 114 D CB 1.341 42.047 40.800 -0.158 0.000 1.046 114 D HN 0.365 nan 8.370 nan 0.000 0.498 115 V N 4.516 124.229 119.914 -0.335 0.000 2.673 115 V HA 0.036 4.156 4.120 0.000 0.000 0.303 115 V C -1.710 174.104 176.094 -0.467 0.000 1.046 115 V CA -1.074 60.900 62.300 -0.543 0.000 1.126 115 V CB 0.099 31.567 31.823 -0.593 0.000 0.934 115 V HN 0.363 nan 8.190 nan 0.000 0.487 116 P HA 0.155 nan 4.420 nan 0.000 0.268 116 P C 0.338 177.593 177.300 -0.075 0.000 1.204 116 P CA 0.128 63.036 63.100 -0.320 0.000 0.768 116 P CB 0.641 32.121 31.700 -0.366 0.000 0.842 117 E N 0.443 120.622 120.200 -0.036 0.000 2.421 117 E HA 0.066 4.416 4.350 0.000 0.000 0.209 117 E C -0.430 176.205 176.600 0.059 0.000 0.871 117 E CA 0.263 56.682 56.400 0.031 0.000 1.064 117 E CB 0.517 30.216 29.700 -0.002 0.000 1.075 117 E HN 0.495 nan 8.360 nan 0.000 0.513 118 D N 0.279 120.708 120.400 0.049 0.000 2.476 118 D HA 0.223 4.863 4.640 0.000 0.000 0.251 118 D C -1.339 175.034 176.300 0.121 0.000 1.291 118 D CA -0.249 53.793 54.000 0.069 0.000 0.939 118 D CB 1.442 42.261 40.800 0.032 0.000 1.221 118 D HN 0.035 nan 8.370 nan 0.000 0.567 119 H N 0.340 119.427 119.070 0.029 0.000 2.961 119 H HA 0.327 4.883 4.556 0.000 0.000 0.371 119 H C -1.738 173.624 175.328 0.057 0.000 1.190 119 H CA -0.593 55.478 56.048 0.039 0.000 1.138 119 H CB 2.015 31.822 29.762 0.074 0.000 1.816 119 H HN 0.036 nan 8.280 nan 0.000 0.551 120 D N 4.472 124.501 120.400 -0.619 0.000 2.462 120 D HA 0.230 4.870 4.640 0.000 0.000 0.249 120 D C -1.994 173.966 176.300 -0.566 0.000 1.117 120 D CA -2.067 51.681 54.000 -0.419 0.000 0.900 120 D CB 1.725 42.401 40.800 -0.206 0.000 1.039 120 D HN 0.391 nan 8.370 nan 0.000 0.516 121 P HA -0.051 nan 4.420 nan 0.000 0.220 121 P C 0.306 177.577 177.300 -0.049 0.000 1.148 121 P CA 0.957 63.997 63.100 -0.099 0.000 0.803 121 P CB 0.531 32.255 31.700 0.041 0.000 0.782 122 D N -0.811 119.552 120.400 -0.062 0.000 2.213 122 D HA -0.022 4.618 4.640 0.000 0.000 0.205 122 D C 2.029 178.312 176.300 -0.029 0.000 0.961 122 D CA 0.981 54.963 54.000 -0.030 0.000 0.853 122 D CB -0.658 40.127 40.800 -0.025 0.000 0.967 122 D HN 0.031 nan 8.370 nan 0.000 0.496 123 A N 1.110 123.897 122.820 -0.054 0.000 1.873 123 A HA 0.038 4.358 4.320 0.000 0.000 0.215 123 A C 2.264 179.841 177.584 -0.011 0.000 1.186 123 A CA 1.784 53.800 52.037 -0.034 0.000 0.616 123 A CB -0.934 18.037 19.000 -0.049 0.000 0.823 123 A HN 0.228 nan 8.150 nan 0.000 0.442 124 A N -0.268 122.545 122.820 -0.012 0.000 1.858 124 A HA -0.209 4.111 4.320 0.000 0.000 0.216 124 A C 2.053 179.661 177.584 0.041 0.000 1.190 124 A CA 1.890 53.954 52.037 0.046 0.000 0.617 124 A CB -0.697 18.376 19.000 0.122 0.000 0.827 124 A HN 0.661 nan 8.150 nan 0.000 0.443 125 E N -0.333 119.886 120.200 0.032 0.000 2.070 125 E HA -0.284 4.066 4.350 0.000 0.000 0.197 125 E C 2.039 178.655 176.600 0.026 0.000 1.004 125 E CA 1.549 57.966 56.400 0.028 0.000 0.805 125 E CB -0.198 29.514 29.700 0.020 0.000 0.744 125 E HN 0.742 nan 8.360 nan 0.000 0.451 126 E N 0.319 120.530 120.200 0.017 0.000 2.049 126 E HA -0.308 4.042 4.350 0.000 0.000 0.198 126 E C 2.229 178.843 176.600 0.024 0.000 1.007 126 E CA 1.621 58.032 56.400 0.017 0.000 0.809 126 E CB -0.126 29.579 29.700 0.008 0.000 0.749 126 E HN 0.317 nan 8.360 nan 0.000 0.450 127 Q N 0.123 119.938 119.800 0.025 0.000 2.135 127 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 127 Q C 2.256 178.278 176.000 0.037 0.000 0.981 127 Q CA 1.551 57.372 55.803 0.029 0.000 0.856 127 Q CB -0.050 28.706 28.738 0.029 0.000 0.902 127 Q HN 0.418 nan 8.270 nan 0.000 0.425 128 I N 0.108 120.702 120.570 0.040 0.000 2.163 128 I HA -0.300 3.870 4.170 0.000 0.000 0.240 128 I C 2.333 178.492 176.117 0.069 0.000 1.081 128 I CA 1.196 62.523 61.300 0.046 0.000 1.353 128 I CB -0.320 37.700 38.000 0.035 0.000 1.054 128 I HN 0.197 nan 8.210 nan 0.000 0.407 129 R N 0.762 121.302 120.500 0.067 0.000 2.139 129 R HA -0.187 4.153 4.340 0.000 0.000 0.243 129 R C 1.664 178.015 176.300 0.085 0.000 1.145 129 R CA 1.512 57.668 56.100 0.094 0.000 0.976 129 R CB -0.591 29.748 30.300 0.065 0.000 0.866 129 R HN 0.453 nan 8.270 nan 0.000 0.449 130 D N 0.952 121.385 120.400 0.055 0.000 2.149 130 D HA -0.062 4.578 4.640 0.000 0.000 0.201 130 D C 1.895 178.225 176.300 0.049 0.000 0.972 130 D CA 1.339 55.362 54.000 0.037 0.000 0.835 130 D CB -0.214 40.602 40.800 0.027 0.000 0.966 130 D HN 0.228 nan 8.370 nan 0.000 0.476 131 A N 0.569 123.430 122.820 0.068 0.000 1.972 131 A HA -0.238 4.082 4.320 0.000 0.000 0.219 131 A C 2.026 179.683 177.584 0.122 0.000 1.169 131 A CA 1.749 53.832 52.037 0.077 0.000 0.635 131 A CB -0.707 18.335 19.000 0.071 0.000 0.810 131 A HN 0.263 nan 8.150 nan 0.000 0.446 132 H N -0.090 118.989 119.070 0.015 0.000 2.372 132 H HA 0.048 4.604 4.556 0.000 0.000 0.301 132 H C 1.811 177.145 175.328 0.010 0.000 1.065 132 H CA 1.750 57.805 56.048 0.013 0.000 1.364 132 H CB -0.254 29.515 29.762 0.011 0.000 1.406 132 H HN 0.589 nan 8.280 nan 0.000 0.521 133 E N -0.287 119.864 120.200 -0.082 0.000 2.160 133 E HA -0.133 4.217 4.350 0.000 0.000 0.195 133 E C 2.022 178.572 176.600 -0.083 0.000 0.991 133 E CA 0.922 57.235 56.400 -0.144 0.000 0.810 133 E CB -0.058 29.601 29.700 -0.068 0.000 0.742 133 E HN 0.582 nan 8.360 nan 0.000 0.466 134 A N -0.028 122.779 122.820 -0.021 0.000 2.123 134 A HA 0.215 4.535 4.320 0.000 0.000 0.214 134 A C 1.757 179.347 177.584 0.010 0.000 1.152 134 A CA 0.850 52.886 52.037 -0.003 0.000 0.728 134 A CB -0.133 18.876 19.000 0.015 0.000 0.814 134 A HN 0.323 nan 8.150 nan 0.000 0.464 135 G N -0.399 108.421 108.800 0.034 0.000 2.160 135 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 135 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 135 G C 0.066 175.006 174.900 0.068 0.000 1.022 135 G CA 0.470 45.609 45.100 0.065 0.000 0.741 135 G HN 0.460 nan 8.290 nan 0.000 0.508 136 D N -0.759 119.683 120.400 0.071 0.000 2.398 136 D HA 0.143 4.783 4.640 0.000 0.000 0.210 136 D C 1.123 177.467 176.300 0.074 0.000 1.094 136 D CA -0.318 53.719 54.000 0.061 0.000 0.839 136 D CB 0.623 41.454 40.800 0.050 0.000 0.963 136 D HN 0.416 nan 8.370 nan 0.000 0.506 137 L N 1.651 122.929 121.223 0.092 0.000 2.418 137 L HA 0.334 4.674 4.340 0.000 0.000 0.274 137 L C 1.136 178.046 176.870 0.068 0.000 1.135 137 L CA 0.164 55.052 54.840 0.080 0.000 0.870 137 L CB 0.895 42.995 42.059 0.069 0.000 1.154 137 L HN -0.045 nan 8.230 nan 0.000 0.462 138 G N 4.093 112.946 108.800 0.090 0.000 3.152 138 G HA2 0.092 4.052 3.960 0.000 0.000 0.157 138 G HA3 0.092 4.052 3.960 0.000 0.000 0.157 138 G C -0.148 174.782 174.900 0.050 0.000 1.786 138 G CA 0.339 45.488 45.100 0.082 0.000 1.055 138 G HN 0.739 nan 8.290 nan 0.000 0.528 139 D N -0.735 119.689 120.400 0.041 0.000 2.539 139 D HA 0.447 5.087 4.640 0.000 0.000 0.276 139 D C -0.459 175.869 176.300 0.046 0.000 1.206 139 D CA -0.496 53.496 54.000 -0.013 0.000 1.081 139 D CB 1.117 41.859 40.800 -0.097 0.000 1.142 139 D HN 0.207 nan 8.370 nan 0.000 0.595 140 L N -0.620 120.591 121.223 -0.020 0.000 2.439 140 L HA 0.511 4.851 4.340 0.000 0.000 0.270 140 L C -0.127 176.704 176.870 -0.066 0.000 0.972 140 L CA -0.732 54.108 54.840 -0.002 0.000 0.836 140 L CB 2.003 44.034 42.059 -0.047 0.000 1.255 140 L HN 0.243 nan 8.230 nan 0.000 0.404 141 R N 3.248 123.745 120.500 -0.006 0.000 2.837 141 R HA 0.761 5.101 4.340 0.000 0.000 0.271 141 R C -1.357 174.897 176.300 -0.076 0.000 0.993 141 R CA -0.969 55.078 56.100 -0.089 0.000 0.931 141 R CB 2.642 32.920 30.300 -0.037 0.000 1.206 141 R HN 0.433 nan 8.270 nan 0.000 0.474 142 L N 2.691 123.840 121.223 -0.123 0.000 2.296 142 L HA 0.427 4.767 4.340 0.000 0.000 0.286 142 L C -0.226 176.592 176.870 -0.087 0.000 1.023 142 L CA -0.989 53.773 54.840 -0.131 0.000 0.812 142 L CB 1.361 43.318 42.059 -0.170 0.000 1.223 142 L HN 0.365 nan 8.230 nan 0.000 0.421 143 I N 2.888 123.381 120.570 -0.128 0.000 2.436 143 I HA 0.164 4.334 4.170 0.000 0.000 0.289 143 I C 0.388 176.472 176.117 -0.055 0.000 1.083 143 I CA 0.494 61.743 61.300 -0.085 0.000 1.372 143 I CB 0.457 38.339 38.000 -0.196 0.000 1.408 143 I HN 0.608 nan 8.210 nan 0.000 0.516 144 T N 6.306 120.884 114.554 0.040 0.000 2.916 144 T HA 0.616 4.966 4.350 0.000 0.000 0.292 144 T C -0.333 174.453 174.700 0.143 0.000 1.055 144 T CA -0.593 61.557 62.100 0.082 0.000 1.009 144 T CB 2.515 71.439 68.868 0.093 0.000 1.118 144 T HN 0.695 nan 8.240 nan 0.000 0.497 145 H N -0.967 118.122 119.070 0.031 0.000 3.008 145 H HA 0.650 5.206 4.556 0.000 0.000 0.354 145 H C -0.961 174.351 175.328 -0.027 0.000 1.252 145 H CA -0.850 55.207 56.048 0.015 0.000 1.117 145 H CB 1.148 30.939 29.762 0.047 0.000 1.857 145 H HN 0.733 nan 8.280 nan 0.000 0.547 146 T N -1.160 113.411 114.554 0.028 0.000 2.912 146 T HA 0.495 4.845 4.350 0.000 0.000 0.280 146 T C 0.070 174.784 174.700 0.023 0.000 0.989 146 T CA -0.739 61.341 62.100 -0.033 0.000 0.995 146 T CB 1.236 70.176 68.868 0.121 0.000 1.077 146 T HN 0.364 nan 8.240 nan 0.000 0.531 147 V N 2.540 122.436 119.914 -0.031 0.000 2.271 147 V HA 0.274 4.394 4.120 0.000 0.000 0.259 147 V C -1.833 174.226 176.094 -0.059 0.000 1.030 147 V CA -1.534 60.690 62.300 -0.127 0.000 0.957 147 V CB 0.188 31.908 31.823 -0.172 0.000 1.186 147 V HN 0.711 nan 8.190 nan 0.000 0.471 148 P HA -0.179 nan 4.420 nan 0.000 0.217 148 P C 1.187 178.412 177.300 -0.126 0.000 1.148 148 P CA 1.383 64.379 63.100 -0.173 0.000 0.834 148 P CB 0.363 31.973 31.700 -0.151 0.000 0.783 149 D N -1.043 119.324 120.400 -0.054 0.000 2.149 149 D HA -0.134 4.506 4.640 0.000 0.000 0.198 149 D C 1.920 178.224 176.300 0.007 0.000 0.990 149 D CA 1.353 55.355 54.000 0.003 0.000 0.839 149 D CB -0.660 40.201 40.800 0.102 0.000 0.948 149 D HN 0.041 nan 8.370 nan 0.000 0.460 150 A N -0.329 122.498 122.820 0.011 0.000 2.172 150 A HA 0.026 4.346 4.320 0.000 0.000 0.216 150 A C 0.703 178.296 177.584 0.015 0.000 1.154 150 A CA 0.464 52.520 52.037 0.032 0.000 0.701 150 A CB 0.173 19.203 19.000 0.049 0.000 0.789 150 A HN 0.083 nan 8.150 nan 0.000 0.465 151 V N 0.474 120.367 119.914 -0.035 0.000 2.313 151 V HA 0.207 4.327 4.120 0.000 0.000 0.278 151 V C -1.887 174.145 176.094 -0.103 0.000 1.017 151 V CA -1.053 61.213 62.300 -0.055 0.000 0.823 151 V CB 1.367 33.126 31.823 -0.107 0.000 1.010 151 V HN 0.164 nan 8.190 nan 0.000 0.443 152 P HA -0.059 nan 4.420 nan 0.000 0.216 152 P C 1.750 178.941 177.300 -0.181 0.000 1.153 152 P CA 1.045 64.084 63.100 -0.101 0.000 0.844 152 P CB 0.308 31.971 31.700 -0.062 0.000 0.787 153 S N -0.955 114.569 115.700 -0.293 0.000 2.442 153 S HA -0.037 4.433 4.470 0.000 0.000 0.236 153 S C 0.942 175.265 174.600 -0.460 0.000 1.007 153 S CA 0.644 58.513 58.200 -0.551 0.000 0.965 153 S CB -0.626 61.785 63.200 -1.315 0.000 0.773 153 S HN -0.055 nan 8.310 nan 0.000 0.504 154 V N 3.120 122.842 119.914 -0.320 0.000 2.406 154 V HA 0.183 4.303 4.120 0.000 0.000 0.272 154 V C -1.616 174.368 176.094 -0.182 0.000 1.043 154 V CA -1.475 60.681 62.300 -0.239 0.000 0.915 154 V CB 1.193 32.798 31.823 -0.362 0.000 0.988 154 V HN 0.139 nan 8.190 nan 0.000 0.466 155 P HA -0.051 nan 4.420 nan 0.000 0.220 155 P C 0.428 177.685 177.300 -0.071 0.000 1.152 155 P CA 0.486 63.536 63.100 -0.085 0.000 0.812 155 P CB 0.119 31.785 31.700 -0.056 0.000 0.792 156 K N 0.713 121.066 120.400 -0.079 0.000 2.414 156 K HA 0.048 4.368 4.320 0.000 0.000 0.272 156 K C 0.226 176.790 176.600 -0.059 0.000 0.993 156 K CA 0.424 56.678 56.287 -0.054 0.000 0.964 156 K CB 0.690 33.169 32.500 -0.035 0.000 0.925 156 K HN -0.045 nan 8.250 nan 0.000 0.487 157 K N 1.088 121.477 120.400 -0.020 0.000 2.474 157 K HA 0.043 4.363 4.320 0.000 0.000 0.204 157 K C -0.077 176.535 176.600 0.021 0.000 1.220 157 K CA -0.184 56.104 56.287 0.002 0.000 0.966 157 K CB 0.624 33.137 32.500 0.022 0.000 1.049 157 K HN 0.538 nan 8.250 nan 0.000 0.554 158 K N 3.193 123.605 120.400 0.020 0.000 2.412 158 K HA 0.086 4.406 4.320 0.000 0.000 0.284 158 K C -2.635 173.992 176.600 0.045 0.000 1.046 158 K CA -1.565 54.739 56.287 0.028 0.000 0.999 158 K CB 0.514 33.029 32.500 0.025 0.000 0.941 158 K HN -0.237 nan 8.250 nan 0.000 0.474 159 P HA 0.080 nan 4.420 nan 0.000 0.274 159 P C -1.278 176.090 177.300 0.112 0.000 1.231 159 P CA -0.235 62.927 63.100 0.104 0.000 0.790 159 P CB 0.646 32.408 31.700 0.103 0.000 0.951 160 D N 0.912 121.406 120.400 0.158 0.000 2.233 160 D HA 0.263 4.903 4.640 0.000 0.000 0.240 160 D C -0.536 175.840 176.300 0.126 0.000 1.074 160 D CA -0.051 54.021 54.000 0.120 0.000 0.838 160 D CB 1.247 42.112 40.800 0.109 0.000 1.124 160 D HN -0.033 nan 8.370 nan 0.000 0.475 161 V N 4.401 124.377 119.914 0.104 0.000 2.398 161 V HA 0.524 4.644 4.120 0.000 0.000 0.286 161 V C 0.383 176.536 176.094 0.098 0.000 1.026 161 V CA -0.565 61.809 62.300 0.122 0.000 0.868 161 V CB 1.347 33.238 31.823 0.114 0.000 0.982 161 V HN 0.483 nan 8.190 nan 0.000 0.443 162 M N 2.497 122.161 119.600 0.107 0.000 2.531 162 M HA 0.680 5.160 4.480 0.000 0.000 0.286 162 M C -1.058 175.328 176.300 0.142 0.000 1.232 162 M CA -0.683 54.689 55.300 0.119 0.000 0.877 162 M CB 2.301 34.968 32.600 0.113 0.000 1.726 162 M HN 0.633 nan 8.290 nan 0.000 0.463 163 E N 1.136 121.445 120.200 0.182 0.000 2.197 163 E HA 0.582 4.932 4.350 0.000 0.000 0.281 163 E C -1.288 175.443 176.600 0.219 0.000 0.995 163 E CA -0.196 56.306 56.400 0.170 0.000 0.808 163 E CB 1.376 31.195 29.700 0.198 0.000 1.093 163 E HN 0.745 nan 8.360 nan 0.000 0.394 164 T N 4.491 119.064 114.554 0.031 0.000 2.881 164 T HA 0.259 4.609 4.350 0.000 0.000 0.291 164 T C -0.211 174.146 174.700 -0.572 0.000 0.990 164 T CA -0.668 61.310 62.100 -0.203 0.000 0.976 164 T CB 1.109 69.984 68.868 0.012 0.000 0.970 164 T HN 0.497 nan 8.240 nan 0.000 0.438 165 R N 2.187 121.896 120.500 -1.318 0.000 2.756 165 R HA 0.370 4.710 4.340 0.000 0.000 0.264 165 R C -0.928 175.022 176.300 -0.584 0.000 1.026 165 R CA -0.027 55.473 56.100 -0.999 0.000 1.121 165 R CB 0.284 29.676 30.300 -1.513 0.000 0.999 165 R HN 0.411 nan 8.270 nan 0.000 0.449 166 V N 3.284 122.986 119.914 -0.353 0.000 2.407 166 V HA 0.532 4.652 4.120 0.000 0.000 0.291 166 V C 0.542 176.539 176.094 -0.161 0.000 1.018 166 V CA -0.376 61.800 62.300 -0.206 0.000 0.842 166 V CB 1.371 33.114 31.823 -0.133 0.000 0.996 166 V HN 0.993 nan 8.190 nan 0.000 0.426 167 G N 1.971 110.695 108.800 -0.127 0.000 2.735 167 G HA2 0.932 4.892 3.960 0.000 0.000 0.301 167 G HA3 0.932 4.892 3.960 0.000 0.000 0.301 167 G C -0.032 174.822 174.900 -0.076 0.000 1.279 167 G CA -0.144 44.900 45.100 -0.094 0.000 1.019 167 G HN 1.308 nan 8.290 nan 0.000 0.497 168 G N -1.610 107.147 108.800 -0.071 0.000 2.366 168 G HA2 0.513 4.473 3.960 0.000 0.000 0.190 168 G HA3 0.513 4.473 3.960 0.000 0.000 0.190 168 G C 0.657 175.515 174.900 -0.071 0.000 1.299 168 G CA 0.398 45.448 45.100 -0.083 0.000 1.056 168 G HN 1.511 nan 8.290 nan 0.000 0.468 169 G N 0.239 108.990 108.800 -0.081 0.000 2.519 169 G HA2 0.468 4.428 3.960 0.000 0.000 0.161 169 G HA3 0.468 4.428 3.960 0.000 0.000 0.161 169 G C 1.108 175.980 174.900 -0.047 0.000 1.671 169 G CA 1.628 46.691 45.100 -0.061 0.000 1.028 169 G HN 2.008 nan 8.290 nan 0.000 0.486 170 S N -0.530 115.148 115.700 -0.036 0.000 2.592 170 S HA 0.240 4.710 4.470 0.000 0.000 0.271 170 S C 1.671 176.242 174.600 -0.048 0.000 1.326 170 S CA -0.003 58.182 58.200 -0.024 0.000 1.024 170 S CB 1.528 64.729 63.200 0.001 0.000 0.921 170 S HN 1.284 nan 8.310 nan 0.000 0.527 171 V N 0.446 120.315 119.914 -0.075 0.000 2.282 171 V HA -0.180 3.940 4.120 0.000 0.000 0.249 171 V C 2.240 178.232 176.094 -0.171 0.000 1.057 171 V CA 2.229 64.434 62.300 -0.159 0.000 1.032 171 V CB -1.992 29.658 31.823 -0.287 0.000 0.645 171 V HN 0.860 nan 8.190 nan 0.000 0.447 172 S N 0.354 115.978 115.700 -0.126 0.000 2.374 172 S HA -0.262 4.208 4.470 0.000 0.000 0.227 172 S C 1.812 176.404 174.600 -0.014 0.000 1.037 172 S CA 2.023 60.209 58.200 -0.024 0.000 1.024 172 S CB -0.692 62.581 63.200 0.121 0.000 0.861 172 S HN 0.745 nan 8.310 nan 0.000 0.456 173 D N 1.002 121.393 120.400 -0.015 0.000 2.117 173 D HA -0.096 4.544 4.640 0.000 0.000 0.198 173 D C 2.218 178.516 176.300 -0.003 0.000 0.982 173 D CA 1.071 55.063 54.000 -0.013 0.000 0.828 173 D CB -0.164 40.618 40.800 -0.029 0.000 0.967 173 D HN 0.551 nan 8.370 nan 0.000 0.464 174 R N 0.855 121.343 120.500 -0.020 0.000 2.193 174 R HA 0.078 4.418 4.340 0.000 0.000 0.213 174 R C 2.418 178.728 176.300 0.016 0.000 1.055 174 R CA 0.343 56.455 56.100 0.020 0.000 0.995 174 R CB -0.631 29.657 30.300 -0.019 0.000 0.893 174 R HN 0.154 nan 8.270 nan 0.000 0.459 175 L N 1.091 122.295 121.223 -0.032 0.000 2.056 175 L HA -0.131 4.209 4.340 0.000 0.000 0.207 175 L C 1.257 178.116 176.870 -0.019 0.000 1.078 175 L CA 1.687 56.500 54.840 -0.045 0.000 0.749 175 L CB -0.215 41.800 42.059 -0.073 0.000 0.901 175 L HN 0.246 nan 8.230 nan 0.000 0.433 176 D N -1.369 119.034 120.400 0.005 0.000 2.149 176 D HA -0.222 4.418 4.640 0.000 0.000 0.201 176 D C 1.857 178.175 176.300 0.030 0.000 0.972 176 D CA 1.152 55.160 54.000 0.014 0.000 0.835 176 D CB -0.075 40.738 40.800 0.023 0.000 0.966 176 D HN 0.484 nan 8.370 nan 0.000 0.476 177 H N 1.277 120.313 119.070 -0.056 0.000 2.387 177 H HA -0.013 4.543 4.556 0.000 0.000 0.299 177 H C 1.850 177.131 175.328 -0.078 0.000 1.090 177 H CA 1.911 57.920 56.048 -0.065 0.000 1.332 177 H CB -0.092 29.627 29.762 -0.072 0.000 1.386 177 H HN 0.051 nan 8.280 nan 0.000 0.516 178 A N 0.599 123.339 122.820 -0.133 0.000 1.855 178 A HA -0.072 4.248 4.320 0.000 0.000 0.215 178 A C 2.615 180.095 177.584 -0.175 0.000 1.191 178 A CA 1.404 53.319 52.037 -0.203 0.000 0.613 178 A CB -0.989 17.936 19.000 -0.125 0.000 0.829 178 A HN 0.455 nan 8.150 nan 0.000 0.442 179 L N -0.230 120.931 121.223 -0.104 0.000 2.043 179 L HA -0.256 4.084 4.340 0.000 0.000 0.212 179 L C 2.239 179.057 176.870 -0.087 0.000 1.075 179 L CA 1.613 56.407 54.840 -0.077 0.000 0.752 179 L CB -0.758 41.278 42.059 -0.038 0.000 0.891 179 L HN 0.416 nan 8.230 nan 0.000 0.432 180 D N 0.301 120.643 120.400 -0.097 0.000 2.087 180 D HA -0.197 4.443 4.640 0.000 0.000 0.192 180 D C 2.227 178.455 176.300 -0.120 0.000 0.993 180 D CA 1.543 55.490 54.000 -0.089 0.000 0.828 180 D CB -0.234 40.523 40.800 -0.071 0.000 0.968 180 D HN 0.305 nan 8.370 nan 0.000 0.448 181 I N 1.112 121.562 120.570 -0.200 0.000 2.068 181 I HA -0.323 3.847 4.170 0.000 0.000 0.238 181 I C 2.648 178.678 176.117 -0.145 0.000 1.046 181 I CA 1.069 62.247 61.300 -0.203 0.000 1.306 181 I CB -0.731 37.077 38.000 -0.320 0.000 1.023 181 I HN -0.105 nan 8.210 nan 0.000 0.399 182 V N 0.770 120.590 119.914 -0.156 0.000 2.233 182 V HA -0.335 3.785 4.120 0.000 0.000 0.252 182 V C 2.545 178.590 176.094 -0.083 0.000 1.063 182 V CA 2.180 64.406 62.300 -0.124 0.000 1.032 182 V CB -0.898 30.847 31.823 -0.131 0.000 0.645 182 V HN 0.433 nan 8.190 nan 0.000 0.446 183 E N 0.461 120.620 120.200 -0.067 0.000 2.045 183 E HA -0.259 4.091 4.350 0.000 0.000 0.212 183 E C 1.911 178.483 176.600 -0.047 0.000 1.039 183 E CA 1.842 58.215 56.400 -0.045 0.000 0.860 183 E CB -0.990 28.689 29.700 -0.035 0.000 0.776 183 E HN 0.695 nan 8.360 nan 0.000 0.467 184 D N -0.651 119.723 120.400 -0.043 0.000 2.421 184 D HA -0.208 4.432 4.640 0.000 0.000 0.195 184 D C 1.629 177.910 176.300 -0.032 0.000 1.022 184 D CA 2.293 56.274 54.000 -0.032 0.000 0.871 184 D CB -0.283 40.502 40.800 -0.025 0.000 1.026 184 D HN 0.478 nan 8.370 nan 0.000 0.462 185 G N -2.961 105.823 108.800 -0.026 0.000 4.225 185 G HA2 0.306 4.266 3.960 0.000 0.000 0.177 185 G HA3 0.306 4.266 3.960 0.000 0.000 0.177 185 G C 0.998 175.906 174.900 0.014 0.000 0.949 185 G CA 0.636 45.728 45.100 -0.014 0.000 0.796 185 G HN 0.643 nan 8.290 nan 0.000 0.504 186 G N 0.391 109.191 108.800 -0.001 0.000 2.184 186 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 186 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 186 G C 0.185 175.174 174.900 0.148 0.000 0.975 186 G CA 0.819 45.923 45.100 0.006 0.000 0.642 186 G HN 0.884 nan 8.290 nan 0.000 0.536 187 E N 1.826 122.106 120.200 0.134 0.000 2.328 187 E HA 0.337 4.687 4.350 0.000 0.000 0.265 187 E C 0.603 177.349 176.600 0.243 0.000 1.057 187 E CA -0.284 56.219 56.400 0.172 0.000 0.916 187 E CB 0.096 29.852 29.700 0.092 0.000 0.993 187 E HN 0.665 nan 8.360 nan 0.000 0.446 188 H N 1.691 120.804 119.070 0.072 0.000 2.946 188 H HA 0.785 5.341 4.556 0.000 0.000 0.365 188 H C -1.341 174.097 175.328 0.184 0.000 1.197 188 H CA -1.093 55.011 56.048 0.094 0.000 1.131 188 H CB 1.121 30.939 29.762 0.092 0.000 1.849 188 H HN 0.414 nan 8.280 nan 0.000 0.555 189 A N 0.947 123.784 122.820 0.028 0.000 2.387 189 A HA 0.450 4.770 4.320 0.000 0.000 0.298 189 A C 1.201 178.348 177.584 -0.728 0.000 1.165 189 A CA -0.512 51.399 52.037 -0.211 0.000 0.814 189 A CB 1.550 20.468 19.000 -0.135 0.000 1.357 189 A HN 0.765 nan 8.150 nan 0.000 0.443 190 M N 0.643 119.600 119.600 -1.072 0.000 2.108 190 M HA -0.158 4.322 4.480 0.000 0.000 0.261 190 M C 1.366 177.400 176.300 -0.443 0.000 1.066 190 M CA 2.106 56.767 55.300 -1.065 0.000 1.107 190 M CB -0.551 31.631 32.600 -0.695 0.000 1.356 190 M HN 0.768 nan 8.290 nan 0.000 0.406 191 N N 0.764 119.277 118.700 -0.310 0.000 2.094 191 N HA -0.191 4.549 4.740 0.000 0.000 0.191 191 N C 1.241 176.666 175.510 -0.142 0.000 1.023 191 N CA 1.871 54.813 53.050 -0.181 0.000 0.857 191 N CB -0.799 37.603 38.487 -0.141 0.000 1.013 191 N HN 0.471 nan 8.380 nan 0.000 0.426 192 D N 0.501 120.819 120.400 -0.137 0.000 2.221 192 D HA -0.083 4.557 4.640 0.000 0.000 0.204 192 D C 1.910 178.149 176.300 -0.102 0.000 0.982 192 D CA 0.751 54.705 54.000 -0.075 0.000 0.857 192 D CB 0.068 40.868 40.800 0.001 0.000 0.934 192 D HN 0.431 nan 8.370 nan 0.000 0.475 193 I N -1.903 118.565 120.570 -0.170 0.000 3.443 193 I HA 0.042 4.212 4.170 0.000 0.000 0.277 193 I C 0.286 176.094 176.117 -0.514 0.000 1.169 193 I CA 0.095 61.198 61.300 -0.328 0.000 1.419 193 I CB 0.330 38.126 38.000 -0.339 0.000 1.331 193 I HN -0.236 nan 8.210 nan 0.000 0.458 194 F N 0.491 120.349 119.950 -0.154 0.000 2.523 194 F HA 0.622 5.149 4.527 0.000 0.000 0.329 194 F C 0.190 175.899 175.800 -0.152 0.000 1.061 194 F CA -0.776 57.138 58.000 -0.143 0.000 0.967 194 F CB 1.199 40.087 39.000 -0.187 0.000 1.218 194 F HN -0.235 nan 8.300 nan 0.000 0.480 195 R N 0.999 121.547 120.500 0.080 0.000 2.561 195 R HA 0.746 5.087 4.340 0.000 0.000 0.297 195 R C -1.060 175.225 176.300 -0.025 0.000 0.969 195 R CA -0.701 55.395 56.100 -0.008 0.000 0.879 195 R CB 1.536 31.820 30.300 -0.026 0.000 1.178 195 R HN 0.826 nan 8.270 nan 0.000 0.445 196 A N 2.353 125.137 122.820 -0.060 0.000 2.584 196 A HA 0.367 4.687 4.320 0.000 0.000 0.239 196 A C 1.267 178.802 177.584 -0.081 0.000 1.043 196 A CA 1.275 53.266 52.037 -0.077 0.000 0.756 196 A CB -0.572 18.385 19.000 -0.072 0.000 0.963 196 A HN 1.334 nan 8.150 nan 0.000 0.511 197 G N 1.702 110.432 108.800 -0.118 0.000 2.213 197 G HA2 -0.174 3.786 3.960 0.000 0.000 0.226 197 G HA3 -0.174 3.786 3.960 0.000 0.000 0.226 197 G C 0.079 174.824 174.900 -0.258 0.000 0.992 197 G CA 0.338 45.339 45.100 -0.165 0.000 0.632 197 G HN 0.861 nan 8.290 nan 0.000 0.511 198 E N -0.602 119.494 120.200 -0.172 0.000 2.342 198 E HA 0.547 4.897 4.350 0.000 0.000 0.257 198 E C -0.721 175.739 176.600 -0.233 0.000 1.150 198 E CA -0.648 55.670 56.400 -0.136 0.000 0.926 198 E CB 0.738 30.473 29.700 0.059 0.000 1.074 198 E HN 0.334 nan 8.360 nan 0.000 0.449 199 Y N 0.107 120.465 120.300 0.097 0.000 2.328 199 Y HA 0.463 5.013 4.550 0.000 0.000 0.337 199 Y C 0.147 176.129 175.900 0.137 0.000 1.008 199 Y CA -0.692 57.462 58.100 0.091 0.000 1.129 199 Y CB 1.576 40.077 38.460 0.069 0.000 1.185 199 Y HN 0.444 nan 8.280 nan 0.000 0.476 200 A N 2.742 125.719 122.820 0.261 0.000 2.380 200 A HA 0.618 4.938 4.320 0.000 0.000 0.315 200 A C -1.276 176.432 177.584 0.207 0.000 1.101 200 A CA -0.925 51.254 52.037 0.237 0.000 0.771 200 A CB 0.930 19.970 19.000 0.067 0.000 1.287 200 A HN 0.635 nan 8.150 nan 0.000 0.436 201 D N 0.925 121.437 120.400 0.188 0.000 2.198 201 D HA 0.481 5.121 4.640 0.000 0.000 0.245 201 D C -0.638 175.772 176.300 0.184 0.000 1.079 201 D CA 0.106 54.198 54.000 0.152 0.000 0.854 201 D CB 1.772 42.639 40.800 0.111 0.000 1.148 201 D HN 0.151 nan 8.370 nan 0.000 0.456 202 V N 1.285 121.256 119.914 0.095 0.000 2.513 202 V HA 0.733 4.853 4.120 0.000 0.000 0.299 202 V C 0.101 176.158 176.094 -0.062 0.000 1.035 202 V CA -0.774 61.496 62.300 -0.050 0.000 0.889 202 V CB 1.591 33.304 31.823 -0.182 0.000 0.988 202 V HN 0.691 nan 8.190 nan 0.000 0.440 203 A N 3.113 125.822 122.820 -0.185 0.000 2.365 203 A HA 1.031 5.351 4.320 0.000 0.000 0.318 203 A C 0.030 177.415 177.584 -0.332 0.000 1.091 203 A CA -0.042 51.809 52.037 -0.310 0.000 0.763 203 A CB 1.872 20.457 19.000 -0.691 0.000 1.248 203 A HN 1.376 nan 8.150 nan 0.000 0.442 204 G N -0.687 107.955 108.800 -0.263 0.000 2.547 204 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 204 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 204 G C -1.699 173.076 174.900 -0.208 0.000 1.471 204 G CA -0.450 44.505 45.100 -0.241 0.000 0.798 204 G HN 0.981 nan 8.290 nan 0.000 0.504 205 V N 2.075 121.852 119.914 -0.228 0.000 2.385 205 V HA 0.423 4.543 4.120 0.000 0.000 0.269 205 V C 1.293 177.267 176.094 -0.201 0.000 1.043 205 V CA 0.020 62.151 62.300 -0.281 0.000 0.906 205 V CB 0.646 32.180 31.823 -0.481 0.000 0.995 205 V HN 1.117 nan 8.190 nan 0.000 0.467 206 T N 3.377 117.842 114.554 -0.148 0.000 2.724 206 T HA 0.117 4.467 4.350 0.000 0.000 0.324 206 T C 0.153 174.825 174.700 -0.046 0.000 1.071 206 T CA -0.446 61.603 62.100 -0.085 0.000 1.061 206 T CB 0.222 69.056 68.868 -0.055 0.000 0.990 206 T HN 0.589 nan 8.240 nan 0.000 0.543 207 K N 0.929 121.316 120.400 -0.023 0.000 2.401 207 K HA 0.390 4.710 4.320 0.000 0.000 0.278 207 K C 0.862 177.469 176.600 0.011 0.000 1.018 207 K CA -0.188 56.105 56.287 0.011 0.000 0.981 207 K CB 0.360 32.857 32.500 -0.005 0.000 0.933 207 K HN 0.797 nan 8.250 nan 0.000 0.477 208 G N 1.868 110.698 108.800 0.050 0.000 2.415 208 G HA2 0.146 4.106 3.960 0.000 0.000 0.269 208 G HA3 0.146 4.106 3.960 0.000 0.000 0.269 208 G C -0.123 174.753 174.900 -0.041 0.000 1.209 208 G CA -0.487 44.614 45.100 0.002 0.000 0.835 208 G HN 0.618 nan 8.290 nan 0.000 0.534 209 K N 1.271 121.634 120.400 -0.061 0.000 2.533 209 K HA 0.335 4.655 4.320 0.000 0.000 0.202 209 K C 1.271 177.840 176.600 -0.052 0.000 1.096 209 K CA 0.127 56.384 56.287 -0.051 0.000 1.056 209 K CB 1.046 33.518 32.500 -0.046 0.000 0.890 209 K HN 0.957 nan 8.250 nan 0.000 0.552 210 G N 1.905 110.665 108.800 -0.067 0.000 2.574 210 G HA2 -0.371 3.589 3.960 0.000 0.000 0.282 210 G HA3 -0.371 3.589 3.960 0.000 0.000 0.282 210 G C 0.058 174.936 174.900 -0.036 0.000 1.257 210 G CA 0.182 45.247 45.100 -0.058 0.000 0.956 210 G HN 0.322 nan 8.290 nan 0.000 0.560 211 T N -1.147 113.395 114.554 -0.021 0.000 2.884 211 T HA 0.626 4.976 4.350 0.000 0.000 0.298 211 T C -0.174 174.526 174.700 -0.001 0.000 0.998 211 T CA 0.144 62.243 62.100 -0.002 0.000 1.124 211 T CB 1.748 70.620 68.868 0.007 0.000 0.931 211 T HN 0.759 nan 8.240 nan 0.000 0.531 212 Q N 1.288 121.093 119.800 0.009 0.000 2.421 212 Q HA 0.576 4.916 4.340 0.000 0.000 0.280 212 Q C 0.192 176.215 176.000 0.038 0.000 1.085 212 Q CA -0.745 55.064 55.803 0.010 0.000 0.807 212 Q CB 2.288 31.019 28.738 -0.012 0.000 1.405 212 Q HN 1.009 nan 8.270 nan 0.000 0.419 213 G N 0.766 109.594 108.800 0.047 0.000 2.580 213 G HA2 0.356 4.316 3.960 0.000 0.000 0.278 213 G HA3 0.356 4.316 3.960 0.000 0.000 0.278 213 G C -1.789 173.184 174.900 0.120 0.000 1.212 213 G CA -1.080 44.069 45.100 0.080 0.000 0.939 213 G HN 0.314 nan 8.290 nan 0.000 0.513 214 P HA -0.137 nan 4.420 nan 0.000 0.216 214 P C 2.092 179.518 177.300 0.210 0.000 1.150 214 P CA 0.643 63.908 63.100 0.275 0.000 0.843 214 P CB 0.087 31.902 31.700 0.193 0.000 0.787 215 V N 0.254 120.244 119.914 0.127 0.000 2.255 215 V HA -0.281 3.839 4.120 0.000 0.000 0.247 215 V C 2.534 178.671 176.094 0.071 0.000 1.051 215 V CA 2.160 64.516 62.300 0.093 0.000 1.018 215 V CB -0.947 30.916 31.823 0.067 0.000 0.641 215 V HN 0.162 nan 8.190 nan 0.000 0.445 216 K N -0.168 120.260 120.400 0.046 0.000 2.044 216 K HA -0.139 4.181 4.320 0.000 0.000 0.204 216 K C 2.438 179.017 176.600 -0.036 0.000 1.049 216 K CA 1.206 57.496 56.287 0.006 0.000 0.945 216 K CB -0.148 32.350 32.500 -0.003 0.000 0.724 216 K HN 0.240 nan 8.250 nan 0.000 0.440 217 R N -0.942 119.526 120.500 -0.053 0.000 2.092 217 R HA -0.119 4.221 4.340 0.000 0.000 0.231 217 R C 0.858 176.903 176.300 -0.426 0.000 1.119 217 R CA 1.743 57.699 56.100 -0.240 0.000 0.970 217 R CB 0.005 30.162 30.300 -0.239 0.000 0.864 217 R HN 0.328 nan 8.270 nan 0.000 0.440 218 W N -1.421 119.880 121.300 0.002 0.000 2.871 218 W HA 0.358 5.018 4.660 0.000 0.000 0.340 218 W C 0.686 177.201 176.519 -0.008 0.000 1.058 218 W CA 0.231 57.573 57.345 -0.005 0.000 1.633 218 W CB 0.933 30.394 29.460 0.002 0.000 1.067 218 W HN 0.256 nan 8.180 nan 0.000 0.554 219 G N 1.849 110.748 108.800 0.166 0.000 2.225 219 G HA2 -0.204 3.756 3.960 0.000 0.000 0.264 219 G HA3 -0.204 3.756 3.960 0.000 0.000 0.264 219 G C -0.005 174.961 174.900 0.110 0.000 1.060 219 G CA 0.062 45.225 45.100 0.105 0.000 0.833 219 G HN 0.392 nan 8.290 nan 0.000 0.498 220 V N -2.831 117.159 119.914 0.127 0.000 2.953 220 V HA 0.691 4.811 4.120 0.000 0.000 0.304 220 V C 0.799 176.931 176.094 0.063 0.000 1.073 220 V CA -0.903 61.448 62.300 0.086 0.000 1.064 220 V CB 1.149 33.019 31.823 0.079 0.000 1.047 220 V HN 0.468 nan 8.190 nan 0.000 0.478 221 Q N 1.396 121.223 119.800 0.045 0.000 2.535 221 Q HA 0.302 4.642 4.340 0.000 0.000 0.228 221 Q C -0.302 175.726 176.000 0.047 0.000 1.062 221 Q CA -0.195 55.632 55.803 0.040 0.000 0.967 221 Q CB 0.623 29.378 28.738 0.029 0.000 1.273 221 Q HN 0.701 nan 8.270 nan 0.000 0.554 222 K N 0.973 121.402 120.400 0.049 0.000 2.109 222 K HA 0.345 4.665 4.320 0.000 0.000 0.243 222 K C -0.135 176.502 176.600 0.063 0.000 1.006 222 K CA -0.738 55.584 56.287 0.059 0.000 0.917 222 K CB 0.771 33.304 32.500 0.055 0.000 1.081 222 K HN 0.365 nan 8.250 nan 0.000 0.468 223 R N 1.468 122.018 120.500 0.083 0.000 2.594 223 R HA 0.130 4.470 4.340 0.000 0.000 0.272 223 R C -0.054 176.312 176.300 0.111 0.000 1.074 223 R CA -0.186 55.974 56.100 0.100 0.000 1.105 223 R CB 0.412 30.798 30.300 0.144 0.000 1.008 223 R HN 0.273 nan 8.270 nan 0.000 0.472 224 K N 1.110 121.592 120.400 0.136 0.000 2.156 224 K HA 0.346 4.666 4.320 0.000 0.000 0.254 224 K C 0.761 177.430 176.600 0.115 0.000 0.950 224 K CA -0.083 56.275 56.287 0.118 0.000 0.849 224 K CB 1.711 34.272 32.500 0.101 0.000 1.100 224 K HN 0.800 nan 8.250 nan 0.000 0.434 225 G N 2.488 111.319 108.800 0.052 0.000 2.634 225 G HA2 -0.439 3.522 3.960 0.000 0.000 0.309 225 G HA3 -0.439 3.522 3.960 0.000 0.000 0.309 225 G C 1.055 175.930 174.900 -0.042 0.000 1.265 225 G CA 0.984 46.083 45.100 -0.001 0.000 0.998 225 G HN 0.684 nan 8.290 nan 0.000 0.551 226 K N -0.304 120.007 120.400 -0.148 0.000 2.152 226 K HA -0.162 4.158 4.320 0.000 0.000 0.206 226 K C 2.195 178.696 176.600 -0.165 0.000 1.048 226 K CA 1.854 58.031 56.287 -0.184 0.000 0.933 226 K CB -0.276 32.063 32.500 -0.269 0.000 0.721 226 K HN 0.645 nan 8.250 nan 0.000 0.447 227 H N -0.861 118.228 119.070 0.032 0.000 2.561 227 H HA -0.024 4.533 4.556 0.000 0.000 0.278 227 H C 1.360 176.738 175.328 0.083 0.000 1.014 227 H CA 1.088 57.159 56.048 0.039 0.000 1.211 227 H CB 0.158 29.925 29.762 0.008 0.000 1.365 227 H HN 0.316 nan 8.280 nan 0.000 0.594 228 A N 0.499 123.405 122.820 0.143 0.000 2.308 228 A HA 0.101 4.421 4.320 0.000 0.000 0.217 228 A C 2.015 179.666 177.584 0.111 0.000 1.216 228 A CA -0.097 52.019 52.037 0.131 0.000 0.864 228 A CB 0.226 19.280 19.000 0.090 0.000 0.902 228 A HN 0.203 nan 8.150 nan 0.000 0.499 229 R N -0.773 119.787 120.500 0.099 0.000 2.437 229 R HA 0.109 4.449 4.340 0.000 0.000 0.257 229 R C 0.783 177.147 176.300 0.105 0.000 0.927 229 R CA -0.036 56.110 56.100 0.077 0.000 1.078 229 R CB 0.285 30.609 30.300 0.040 0.000 1.161 229 R HN 0.309 nan 8.270 nan 0.000 0.529 230 Q N -0.358 119.558 119.800 0.193 0.000 2.432 230 Q HA 0.149 4.489 4.340 0.000 0.000 0.205 230 Q C 1.205 177.379 176.000 0.290 0.000 0.945 230 Q CA 1.094 57.062 55.803 0.275 0.000 0.924 230 Q CB 1.067 30.020 28.738 0.358 0.000 1.016 230 Q HN 0.518 nan 8.270 nan 0.000 0.503 231 G N -1.527 107.378 108.800 0.175 0.000 2.613 231 G HA2 -0.101 3.859 3.960 0.000 0.000 0.199 231 G HA3 -0.101 3.859 3.960 0.000 0.000 0.199 231 G C -0.642 174.019 174.900 -0.399 0.000 0.991 231 G CA -0.727 44.207 45.100 -0.277 0.000 0.756 231 G HN 0.110 nan 8.290 nan 0.000 0.515 232 W N 0.624 121.939 121.300 0.024 0.000 2.538 232 W HA 0.659 5.319 4.660 0.000 0.000 0.322 232 W C 0.512 177.049 176.519 0.031 0.000 1.028 232 W CA -0.750 56.610 57.345 0.024 0.000 1.228 232 W CB 1.308 30.783 29.460 0.024 0.000 1.356 232 W HN 0.035 nan 8.180 nan 0.000 0.452 233 R N 0.800 121.415 120.500 0.191 0.000 2.215 233 R HA 0.159 4.499 4.340 0.000 0.000 0.190 233 R C 1.001 177.370 176.300 0.115 0.000 0.968 233 R CA 0.274 56.453 56.100 0.132 0.000 1.122 233 R CB 0.567 30.912 30.300 0.074 0.000 1.151 233 R HN 0.238 nan 8.270 nan 0.000 0.582 234 R N 1.142 121.705 120.500 0.103 0.000 2.816 234 R HA 0.316 4.656 4.340 0.000 0.000 0.382 234 R C -0.575 175.786 176.300 0.102 0.000 1.140 234 R CA -0.141 56.012 56.100 0.089 0.000 1.050 234 R CB 0.950 31.288 30.300 0.064 0.000 1.396 234 R HN -0.118 nan 8.270 nan 0.000 0.583 235 R N 1.157 121.739 120.500 0.137 0.000 2.670 235 R HA 0.419 4.759 4.340 0.000 0.000 0.289 235 R C 0.345 176.705 176.300 0.100 0.000 0.965 235 R CA -0.836 55.349 56.100 0.142 0.000 0.899 235 R CB 2.012 32.456 30.300 0.240 0.000 1.173 235 R HN 0.143 nan 8.270 nan 0.000 0.456 236 I N -0.975 119.632 120.570 0.061 0.000 3.060 236 I HA 0.221 4.391 4.170 0.000 0.000 0.285 236 I C 1.319 177.424 176.117 -0.021 0.000 1.190 236 I CA -0.019 61.289 61.300 0.014 0.000 1.363 236 I CB 0.640 38.636 38.000 -0.006 0.000 1.396 236 I HN 0.688 nan 8.210 nan 0.000 0.607 237 G N 3.004 111.769 108.800 -0.059 0.000 2.459 237 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 237 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 237 G C 0.484 175.322 174.900 -0.103 0.000 1.183 237 G CA 1.100 46.136 45.100 -0.106 0.000 0.776 237 G HN 1.015 nan 8.290 nan 0.000 0.552 238 N N -1.728 116.927 118.700 -0.075 0.000 2.823 238 N HA 0.176 4.916 4.740 0.000 0.000 0.251 238 N C -0.002 175.474 175.510 -0.055 0.000 1.392 238 N CA -0.701 52.307 53.050 -0.068 0.000 0.864 238 N CB 0.858 39.300 38.487 -0.076 0.000 1.481 238 N HN -0.004 nan 8.380 nan 0.000 0.508 239 L N -0.116 121.077 121.223 -0.051 0.000 2.591 239 L HA 0.365 4.705 4.340 0.000 0.000 0.228 239 L C 1.046 177.888 176.870 -0.047 0.000 1.133 239 L CA 0.472 55.284 54.840 -0.048 0.000 0.880 239 L CB -0.771 41.265 42.059 -0.039 0.000 1.033 239 L HN 0.932 nan 8.230 nan 0.000 0.450 240 G N -0.096 108.678 108.800 -0.044 0.000 2.359 240 G HA2 0.071 4.031 3.960 0.000 0.000 0.314 240 G HA3 0.071 4.031 3.960 0.000 0.000 0.314 240 G C -3.038 171.856 174.900 -0.010 0.000 1.364 240 G CA -0.941 44.142 45.100 -0.029 0.000 0.978 240 G HN -0.173 nan 8.290 nan 0.000 0.615 241 P HA 0.132 nan 4.420 nan 0.000 0.275 241 P C 0.519 177.893 177.300 0.124 0.000 1.266 241 P CA -0.452 62.688 63.100 0.067 0.000 0.793 241 P CB 0.896 32.636 31.700 0.066 0.000 1.074 242 W N 0.826 122.112 121.300 -0.024 0.000 2.335 242 W HA -0.059 4.601 4.660 0.000 0.000 0.311 242 W C -0.119 176.390 176.519 -0.017 0.000 1.213 242 W CA 1.363 58.697 57.345 -0.019 0.000 1.274 242 W CB -0.434 29.015 29.460 -0.018 0.000 1.148 242 W HN 0.304 nan 8.180 nan 0.000 0.498 243 N N 0.523 119.398 118.700 0.292 0.000 2.296 243 N HA 0.204 4.944 4.740 0.000 0.000 0.294 243 N C -2.547 173.012 175.510 0.082 0.000 1.033 243 N CA -1.139 52.005 53.050 0.156 0.000 0.839 243 N CB 1.964 40.502 38.487 0.085 0.000 1.395 243 N HN -0.206 nan 8.380 nan 0.000 0.479 244 P HA 0.084 nan 4.420 nan 0.000 0.268 244 P C -0.299 177.044 177.300 0.071 0.000 1.204 244 P CA -0.083 63.050 63.100 0.056 0.000 0.768 244 P CB 0.573 32.290 31.700 0.029 0.000 0.842 245 S N 3.478 119.228 115.700 0.083 0.000 4.085 245 S HA 0.127 4.597 4.470 0.000 0.000 0.189 245 S C 0.653 175.273 174.600 0.033 0.000 1.392 245 S CA -0.385 57.860 58.200 0.075 0.000 0.972 245 S CB -0.944 62.315 63.200 0.098 0.000 1.482 245 S HN 0.517 nan 8.310 nan 0.000 0.446 246 R N -1.798 118.713 120.500 0.019 0.000 2.728 246 R HA 0.444 4.784 4.340 0.000 0.000 0.274 246 R C -2.034 174.263 176.300 -0.005 0.000 1.032 246 R CA -0.980 55.123 56.100 0.005 0.000 0.866 246 R CB 0.541 30.846 30.300 0.008 0.000 1.263 246 R HN -0.005 nan 8.270 nan 0.000 0.475 247 V N 2.265 122.172 119.914 -0.012 0.000 2.364 247 V HA 0.358 4.478 4.120 0.000 0.000 0.272 247 V C 0.616 176.696 176.094 -0.023 0.000 1.036 247 V CA -0.558 61.730 62.300 -0.021 0.000 0.880 247 V CB 1.060 32.870 31.823 -0.023 0.000 0.991 247 V HN 0.543 nan 8.190 nan 0.000 0.460 248 R N 2.564 123.046 120.500 -0.031 0.000 2.594 248 R HA 0.107 4.447 4.340 0.000 0.000 0.272 248 R C 1.487 177.757 176.300 -0.050 0.000 1.074 248 R CA 0.412 56.491 56.100 -0.035 0.000 1.105 248 R CB 0.763 31.040 30.300 -0.039 0.000 1.008 248 R HN 0.896 nan 8.270 nan 0.000 0.472 249 S N -0.252 115.424 115.700 -0.040 0.000 2.595 249 S HA -0.107 4.363 4.470 0.000 0.000 0.235 249 S C 1.471 176.014 174.600 -0.094 0.000 0.974 249 S CA 1.147 59.321 58.200 -0.043 0.000 0.942 249 S CB -0.197 62.996 63.200 -0.011 0.000 0.766 249 S HN 0.806 nan 8.310 nan 0.000 0.536 250 T N -0.106 114.379 114.554 -0.115 0.000 3.100 250 T HA 0.212 4.562 4.350 0.000 0.000 0.253 250 T C 0.696 175.229 174.700 -0.279 0.000 1.118 250 T CA 0.213 62.205 62.100 -0.179 0.000 1.058 250 T CB -0.718 68.079 68.868 -0.118 0.000 0.953 250 T HN 0.518 nan 8.240 nan 0.000 0.515 251 V N 1.439 121.213 119.914 -0.234 0.000 2.583 251 V HA 0.473 4.593 4.120 0.000 0.000 0.287 251 V C -2.564 173.286 176.094 -0.407 0.000 1.051 251 V CA -2.520 59.625 62.300 -0.259 0.000 1.010 251 V CB 0.625 32.357 31.823 -0.151 0.000 0.988 251 V HN 0.094 nan 8.190 nan 0.000 0.478 252 P HA 0.226 nan 4.420 nan 0.000 0.265 252 P C -0.774 176.366 177.300 -0.267 0.000 1.222 252 P CA 0.314 62.955 63.100 -0.764 0.000 0.767 252 P CB 0.502 31.898 31.700 -0.508 0.000 0.801 253 Q N 0.739 120.484 119.800 -0.092 0.000 2.528 253 Q HA 0.271 4.611 4.340 0.000 0.000 0.289 253 Q C -0.057 176.116 176.000 0.290 0.000 1.091 253 Q CA -1.019 54.852 55.803 0.112 0.000 0.797 253 Q CB 1.876 30.652 28.738 0.063 0.000 1.466 253 Q HN 0.474 nan 8.270 nan 0.000 0.436 254 Q N 0.230 120.143 119.800 0.187 0.000 2.535 254 Q HA 0.438 4.778 4.340 0.000 0.000 0.228 254 Q C -0.332 175.761 176.000 0.155 0.000 1.062 254 Q CA 0.897 56.797 55.803 0.161 0.000 0.967 254 Q CB 0.661 29.460 28.738 0.100 0.000 1.273 254 Q HN 0.805 nan 8.270 nan 0.000 0.554 255 G N 1.143 110.009 108.800 0.111 0.000 2.352 255 G HA2 -0.059 3.901 3.960 0.000 0.000 0.283 255 G HA3 -0.059 3.901 3.960 0.000 0.000 0.283 255 G C -1.507 173.433 174.900 0.065 0.000 1.308 255 G CA -0.828 44.329 45.100 0.096 0.000 0.892 255 G HN 0.544 nan 8.290 nan 0.000 0.504 256 Q N 0.970 120.813 119.800 0.072 0.000 2.274 256 Q HA 0.432 4.772 4.340 0.000 0.000 0.280 256 Q C 0.278 176.315 176.000 0.061 0.000 1.047 256 Q CA 1.048 56.882 55.803 0.053 0.000 0.907 256 Q CB 0.569 29.357 28.738 0.082 0.000 1.171 256 Q HN 1.006 nan 8.270 nan 0.000 0.381 257 T N -0.164 114.378 114.554 -0.020 0.000 2.879 257 T HA 0.734 5.084 4.350 0.000 0.000 0.290 257 T C 0.076 174.681 174.700 -0.158 0.000 0.993 257 T CA 0.006 62.090 62.100 -0.026 0.000 0.975 257 T CB 1.676 70.512 68.868 -0.053 0.000 0.981 257 T HN 0.822 nan 8.240 nan 0.000 0.439 258 G N 1.813 110.423 108.800 -0.316 0.000 2.655 258 G HA2 0.214 4.174 3.960 0.000 0.000 0.680 258 G HA3 0.214 4.174 3.960 0.000 0.000 0.680 258 G C -0.384 174.197 174.900 -0.530 0.000 1.302 258 G CA -0.092 44.816 45.100 -0.319 0.000 0.872 258 G HN 2.057 nan 8.290 nan 0.000 0.540 259 Y N 0.047 120.123 120.300 -0.373 0.000 3.168 259 Y HA -0.219 4.331 4.550 0.000 0.000 0.207 259 Y C 0.513 176.235 175.900 -0.296 0.000 1.280 259 Y CA 1.843 59.779 58.100 -0.274 0.000 1.235 259 Y CB -1.693 36.638 38.460 -0.216 0.000 1.370 259 Y HN 0.891 nan 8.280 nan 0.000 0.537 260 H N -0.379 118.617 119.070 -0.123 0.000 2.622 260 H HA 0.430 4.986 4.556 0.000 0.000 0.363 260 H C -0.170 175.062 175.328 -0.160 0.000 1.151 260 H CA -0.758 55.221 56.048 -0.114 0.000 1.184 260 H CB 1.223 30.955 29.762 -0.050 0.000 1.643 260 H HN 0.384 nan 8.280 nan 0.000 0.531 261 Q N 2.515 122.306 119.800 -0.015 0.000 2.327 261 Q HA 0.241 4.581 4.340 0.000 0.000 0.254 261 Q C -0.694 175.293 176.000 -0.021 0.000 0.952 261 Q CA -0.490 55.261 55.803 -0.088 0.000 0.884 261 Q CB 0.569 29.235 28.738 -0.121 0.000 1.224 261 Q HN 0.494 nan 8.270 nan 0.000 0.422 262 R N 2.377 122.845 120.500 -0.054 0.000 2.604 262 R HA 0.395 4.735 4.340 0.000 0.000 0.281 262 R C -1.386 174.886 176.300 -0.046 0.000 1.020 262 R CA -0.635 55.469 56.100 0.006 0.000 0.899 262 R CB 2.369 32.681 30.300 0.019 0.000 1.205 262 R HN 0.638 nan 8.270 nan 0.000 0.450 263 T N 1.931 116.484 114.554 -0.002 0.000 2.842 263 T HA 0.238 4.588 4.350 0.000 0.000 0.308 263 T C -0.340 174.385 174.700 0.042 0.000 1.041 263 T CA -0.461 61.639 62.100 0.000 0.000 0.964 263 T CB 1.159 70.040 68.868 0.023 0.000 0.972 263 T HN 0.377 nan 8.240 nan 0.000 0.460 264 E N 3.407 123.625 120.200 0.030 0.000 2.146 264 E HA 0.417 4.767 4.350 0.000 0.000 0.282 264 E C -0.636 175.996 176.600 0.054 0.000 0.989 264 E CA -0.742 55.681 56.400 0.038 0.000 0.799 264 E CB 0.473 30.182 29.700 0.015 0.000 1.088 264 E HN 0.274 nan 8.360 nan 0.000 0.397 265 L N 3.775 125.029 121.223 0.051 0.000 2.456 265 L HA 0.223 4.563 4.340 0.000 0.000 0.257 265 L C 0.254 177.154 176.870 0.051 0.000 1.162 265 L CA -0.122 54.748 54.840 0.050 0.000 0.808 265 L CB 0.327 42.401 42.059 0.026 0.000 1.136 265 L HN 0.638 nan 8.230 nan 0.000 0.466 266 N N 0.424 119.161 118.700 0.061 0.000 2.688 266 N HA -0.189 4.551 4.740 0.000 0.000 0.258 266 N C -0.799 174.830 175.510 0.198 0.000 1.016 266 N CA 0.634 53.725 53.050 0.068 0.000 0.747 266 N CB -0.992 37.414 38.487 -0.135 0.000 0.895 266 N HN 0.416 nan 8.380 nan 0.000 0.543 267 K N 1.059 121.596 120.400 0.228 0.000 2.262 267 K HA 0.186 4.506 4.320 0.000 0.000 0.282 267 K C 0.808 177.558 176.600 0.249 0.000 1.066 267 K CA -0.355 56.059 56.287 0.210 0.000 0.901 267 K CB 1.422 34.005 32.500 0.137 0.000 1.089 267 K HN 0.258 nan 8.250 nan 0.000 0.476 268 R N 3.808 124.450 120.500 0.237 0.000 2.347 268 R HA 0.156 4.496 4.340 0.000 0.000 0.304 268 R C -0.286 175.979 176.300 -0.059 0.000 1.072 268 R CA -0.342 55.729 56.100 -0.048 0.000 0.980 268 R CB 0.340 30.568 30.300 -0.120 0.000 0.986 268 R HN 0.491 nan 8.270 nan 0.000 0.448 269 L N 6.655 127.802 121.223 -0.126 0.000 2.325 269 L HA 0.097 4.437 4.340 0.000 0.000 0.284 269 L C 1.294 178.106 176.870 -0.096 0.000 1.089 269 L CA -0.519 54.256 54.840 -0.108 0.000 0.836 269 L CB 0.930 42.890 42.059 -0.166 0.000 1.184 269 L HN 0.691 nan 8.230 nan 0.000 0.444 270 I N 1.232 121.773 120.570 -0.048 0.000 2.406 270 I HA 0.031 4.201 4.170 0.000 0.000 0.249 270 I C 0.506 176.609 176.117 -0.024 0.000 1.122 270 I CA 1.165 62.447 61.300 -0.029 0.000 1.431 270 I CB -0.497 37.507 38.000 0.006 0.000 1.087 270 I HN 0.693 nan 8.210 nan 0.000 0.424 271 D N -0.733 119.655 120.400 -0.020 0.000 2.745 271 D HA 0.390 5.030 4.640 0.000 0.000 0.221 271 D C -1.227 175.026 176.300 -0.079 0.000 1.237 271 D CA -0.352 53.633 54.000 -0.024 0.000 0.781 271 D CB 1.604 42.432 40.800 0.047 0.000 1.575 271 D HN -0.078 nan 8.370 nan 0.000 0.482 272 I N 2.919 123.386 120.570 -0.172 0.000 2.411 272 I HA 0.738 4.908 4.170 0.000 0.000 0.284 272 I C 0.752 176.613 176.117 -0.426 0.000 1.012 272 I CA -0.448 60.668 61.300 -0.305 0.000 1.119 272 I CB 1.601 39.451 38.000 -0.249 0.000 1.261 272 I HN 0.437 nan 8.210 nan 0.000 0.448 273 G N 4.661 112.941 108.800 -0.866 0.000 3.183 273 G HA2 0.703 4.663 3.960 0.000 0.000 0.247 273 G HA3 0.703 4.663 3.960 0.000 0.000 0.247 273 G C -1.571 172.881 174.900 -0.747 0.000 1.211 273 G CA -0.285 44.353 45.100 -0.769 0.000 0.835 273 G HN 0.549 nan 8.290 nan 0.000 0.604 274 E N -1.668 118.315 120.200 -0.361 0.000 2.381 274 E HA 0.500 4.850 4.350 0.000 0.000 0.286 274 E C -0.228 176.472 176.600 0.166 0.000 0.960 274 E CA 0.119 56.496 56.400 -0.039 0.000 0.793 274 E CB 1.433 31.108 29.700 -0.042 0.000 1.225 274 E HN 1.840 nan 8.360 nan 0.000 0.420 275 G N 3.219 112.166 108.800 0.244 0.000 2.255 275 G HA2 -0.053 3.907 3.960 0.000 0.000 0.216 275 G HA3 -0.053 3.907 3.960 0.000 0.000 0.216 275 G C -0.876 174.130 174.900 0.178 0.000 1.307 275 G CA 0.135 45.345 45.100 0.184 0.000 1.162 275 G HN 0.701 nan 8.290 nan 0.000 0.494 276 D N -0.831 119.630 120.400 0.102 0.000 2.599 276 D HA 0.354 4.994 4.640 0.000 0.000 0.249 276 D C 1.046 177.330 176.300 -0.027 0.000 1.313 276 D CA 0.396 54.417 54.000 0.035 0.000 0.815 276 D CB 0.676 41.501 40.800 0.041 0.000 1.077 276 D HN 0.482 nan 8.370 nan 0.000 0.492 277 E N 1.183 121.366 120.200 -0.028 0.000 2.085 277 E HA -0.102 4.248 4.350 0.000 0.000 0.194 277 E C -0.513 175.984 176.600 -0.171 0.000 0.994 277 E CA 1.681 58.041 56.400 -0.066 0.000 0.801 277 E CB -0.625 29.084 29.700 0.016 0.000 0.743 277 E HN 0.392 nan 8.360 nan 0.000 0.453 278 P HA -0.047 nan 4.420 nan 0.000 0.227 278 P C 0.368 177.630 177.300 -0.062 0.000 1.161 278 P CA 0.704 63.638 63.100 -0.276 0.000 0.788 278 P CB 0.117 31.489 31.700 -0.547 0.000 0.822 279 T N 0.797 115.349 114.554 -0.003 0.000 2.906 279 T HA 0.070 4.420 4.350 0.000 0.000 0.329 279 T C 0.151 174.747 174.700 -0.173 0.000 1.091 279 T CA 0.399 62.568 62.100 0.116 0.000 1.127 279 T CB 0.093 69.024 68.868 0.106 0.000 1.035 279 T HN -0.258 nan 8.240 nan 0.000 0.547 280 V N 4.322 123.938 119.914 -0.497 0.000 2.630 280 V HA 0.272 4.392 4.120 0.000 0.000 0.305 280 V C 0.115 176.035 176.094 -0.290 0.000 1.046 280 V CA -0.941 61.063 62.300 -0.494 0.000 0.934 280 V CB 1.979 33.304 31.823 -0.829 0.000 1.003 280 V HN 0.861 nan 8.190 nan 0.000 0.451 281 D N 2.586 122.875 120.400 -0.185 0.000 2.488 281 D HA 0.307 4.947 4.640 0.000 0.000 0.238 281 D C 1.193 177.431 176.300 -0.103 0.000 1.138 281 D CA 1.712 55.646 54.000 -0.109 0.000 0.873 281 D CB 1.141 41.898 40.800 -0.072 0.000 1.183 281 D HN 0.982 nan 8.370 nan 0.000 0.458 282 G N 1.246 110.008 108.800 -0.063 0.000 2.267 282 G HA2 -0.086 3.874 3.960 0.000 0.000 0.257 282 G HA3 -0.086 3.874 3.960 0.000 0.000 0.257 282 G C 0.680 175.561 174.900 -0.032 0.000 0.998 282 G CA 0.305 45.381 45.100 -0.041 0.000 0.620 282 G HN 1.407 nan 8.290 nan 0.000 0.529 283 G N -1.421 107.341 108.800 -0.063 0.000 2.675 283 G HA2 0.254 4.214 3.960 0.000 0.000 0.686 283 G HA3 0.254 4.214 3.960 0.000 0.000 0.686 283 G C -0.281 174.608 174.900 -0.018 0.000 1.215 283 G CA -0.156 44.943 45.100 -0.001 0.000 0.777 283 G HN 1.215 nan 8.290 nan 0.000 0.638 284 F N 0.302 120.309 119.950 0.095 0.000 2.578 284 F HA 0.333 4.860 4.527 0.000 0.000 0.376 284 F C 1.637 177.504 175.800 0.112 0.000 1.085 284 F CA 0.040 58.099 58.000 0.098 0.000 1.260 284 F CB 0.951 40.028 39.000 0.129 0.000 1.095 284 F HN 0.376 nan 8.300 nan 0.000 0.573 285 V N 5.519 125.558 119.914 0.208 0.000 2.617 285 V HA -0.094 4.026 4.120 0.000 0.000 0.304 285 V C 0.732 176.936 176.094 0.183 0.000 1.040 285 V CA -0.139 62.249 62.300 0.147 0.000 1.149 285 V CB -0.075 31.803 31.823 0.092 0.000 0.914 285 V HN 0.942 nan 8.190 nan 0.000 0.487 286 N N 2.319 121.104 118.700 0.142 0.000 2.753 286 N HA -0.260 4.480 4.740 0.000 0.000 0.251 286 N C -0.017 175.614 175.510 0.202 0.000 1.097 286 N CA 1.829 54.958 53.050 0.132 0.000 0.786 286 N CB -0.957 37.595 38.487 0.108 0.000 1.137 286 N HN 0.915 nan 8.380 nan 0.000 0.566 287 Y N -0.854 119.496 120.300 0.085 0.000 3.183 287 Y HA 0.508 5.058 4.550 0.000 0.000 0.200 287 Y C 1.454 177.398 175.900 0.074 0.000 0.912 287 Y CA 1.763 59.907 58.100 0.073 0.000 1.642 287 Y CB 0.352 38.862 38.460 0.084 0.000 1.447 287 Y HN 0.156 nan 8.280 nan 0.000 0.421 288 G N 0.454 109.354 108.800 0.166 0.000 2.347 288 G HA2 0.112 4.072 3.960 0.000 0.000 0.224 288 G HA3 0.112 4.072 3.960 0.000 0.000 0.224 288 G C -1.585 173.466 174.900 0.252 0.000 1.318 288 G CA -0.717 44.412 45.100 0.047 0.000 1.016 288 G HN 0.164 nan 8.290 nan 0.000 0.469 289 E N -0.857 119.432 120.200 0.149 0.000 2.202 289 E HA 0.596 4.946 4.350 0.000 0.000 0.272 289 E C -0.801 175.934 176.600 0.225 0.000 0.951 289 E CA -0.813 55.716 56.400 0.216 0.000 0.813 289 E CB 2.867 32.632 29.700 0.108 0.000 1.151 289 E HN 0.326 nan 8.360 nan 0.000 0.398 290 V N 1.940 122.013 119.914 0.265 0.000 2.472 290 V HA 0.293 4.413 4.120 0.000 0.000 0.290 290 V C -0.617 175.556 176.094 0.131 0.000 1.037 290 V CA -0.256 62.158 62.300 0.191 0.000 0.908 290 V CB 1.564 33.470 31.823 0.139 0.000 0.985 290 V HN 0.768 nan 8.190 nan 0.000 0.454 291 D N 2.769 123.245 120.400 0.127 0.000 3.171 291 D HA 0.505 5.145 4.640 0.000 0.000 0.240 291 D C -0.229 176.145 176.300 0.123 0.000 1.432 291 D CA 0.680 54.748 54.000 0.114 0.000 0.892 291 D CB 0.260 41.109 40.800 0.082 0.000 1.499 291 D HN 0.873 nan 8.370 nan 0.000 0.597 292 G N 0.954 109.857 108.800 0.171 0.000 2.348 292 G HA2 0.407 4.367 3.960 0.000 0.000 0.296 292 G HA3 0.407 4.367 3.960 0.000 0.000 0.296 292 G C -3.007 171.998 174.900 0.175 0.000 1.258 292 G CA -0.804 44.382 45.100 0.143 0.000 0.868 292 G HN 0.029 nan 8.290 nan 0.000 0.488 293 P HA 0.383 nan 4.420 nan 0.000 0.263 293 P C -1.214 176.148 177.300 0.104 0.000 1.195 293 P CA 0.474 63.591 63.100 0.029 0.000 0.762 293 P CB 0.034 31.750 31.700 0.026 0.000 0.799 294 Y N 0.104 120.407 120.300 0.006 0.000 2.615 294 Y HA 0.831 5.381 4.550 0.000 0.000 0.341 294 Y C -1.017 174.855 175.900 -0.047 0.000 1.089 294 Y CA -1.141 56.958 58.100 -0.002 0.000 1.049 294 Y CB 0.811 39.273 38.460 0.004 0.000 1.296 294 Y HN 0.130 nan 8.280 nan 0.000 0.470 295 T N 3.119 117.793 114.554 0.200 0.000 2.893 295 T HA 0.571 4.921 4.350 0.000 0.000 0.293 295 T C -1.140 173.659 174.700 0.164 0.000 1.027 295 T CA -0.690 61.439 62.100 0.050 0.000 0.988 295 T CB 1.337 70.104 68.868 -0.167 0.000 1.043 295 T HN 0.657 nan 8.240 nan 0.000 0.461 296 L N 2.863 124.155 121.223 0.115 0.000 2.301 296 L HA 0.523 4.863 4.340 0.000 0.000 0.278 296 L C -0.460 176.440 176.870 0.049 0.000 1.022 296 L CA -0.943 53.953 54.840 0.094 0.000 0.854 296 L CB 1.243 43.364 42.059 0.104 0.000 1.226 296 L HN 0.338 nan 8.230 nan 0.000 0.429 297 V N 3.270 123.226 119.914 0.069 0.000 2.546 297 V HA 0.155 4.275 4.120 0.000 0.000 0.284 297 V C 0.568 176.698 176.094 0.060 0.000 1.050 297 V CA -0.677 61.669 62.300 0.076 0.000 0.981 297 V CB 1.655 33.556 31.823 0.131 0.000 0.990 297 V HN 0.624 nan 8.190 nan 0.000 0.474 298 K N 3.657 124.092 120.400 0.057 0.000 2.416 298 K HA 0.419 4.739 4.320 0.000 0.000 0.283 298 K C 0.823 177.461 176.600 0.063 0.000 1.037 298 K CA 1.048 57.372 56.287 0.061 0.000 0.995 298 K CB -0.072 32.471 32.500 0.072 0.000 0.938 298 K HN 1.081 nan 8.250 nan 0.000 0.475 299 G N 2.623 111.455 108.800 0.054 0.000 2.525 299 G HA2 -0.286 3.674 3.960 0.000 0.000 0.248 299 G HA3 -0.286 3.674 3.960 0.000 0.000 0.248 299 G C -0.563 174.356 174.900 0.032 0.000 1.238 299 G CA -0.086 45.040 45.100 0.044 0.000 0.926 299 G HN 0.888 nan 8.290 nan 0.000 0.574 300 S N -1.282 114.431 115.700 0.021 0.000 2.617 300 S HA 0.764 5.234 4.470 0.000 0.000 0.283 300 S C -0.395 174.200 174.600 -0.008 0.000 1.189 300 S CA -0.135 58.067 58.200 0.004 0.000 1.036 300 S CB 2.259 65.458 63.200 -0.002 0.000 1.014 300 S HN 1.621 nan 8.310 nan 0.000 0.522 301 V N 3.107 123.004 119.914 -0.029 0.000 2.638 301 V HA 0.496 4.616 4.120 0.000 0.000 0.306 301 V C -2.270 173.782 176.094 -0.070 0.000 1.052 301 V CA -1.954 60.311 62.300 -0.058 0.000 0.885 301 V CB 2.015 33.791 31.823 -0.079 0.000 0.999 301 V HN 0.917 nan 8.190 nan 0.000 0.424 302 P HA 0.358 nan 4.420 nan 0.000 0.267 302 P C 0.141 177.386 177.300 -0.092 0.000 1.200 302 P CA 0.913 63.964 63.100 -0.081 0.000 0.772 302 P CB 0.740 32.387 31.700 -0.088 0.000 0.855 303 G N 2.390 111.147 108.800 -0.071 0.000 2.619 303 G HA2 -0.016 3.944 3.960 0.000 0.000 0.686 303 G HA3 -0.016 3.944 3.960 0.000 0.000 0.686 303 G C -3.282 171.597 174.900 -0.035 0.000 1.256 303 G CA -0.774 44.290 45.100 -0.060 0.000 0.826 303 G HN 0.579 nan 8.290 nan 0.000 0.619 304 P HA 0.394 nan 4.420 nan 0.000 0.281 304 P C -0.728 176.579 177.300 0.010 0.000 1.281 304 P CA -0.582 62.524 63.100 0.009 0.000 0.811 304 P CB 0.942 32.662 31.700 0.033 0.000 1.154 305 D N 0.808 121.220 120.400 0.020 0.000 2.455 305 D HA 0.019 4.659 4.640 0.000 0.000 0.241 305 D C 0.805 177.186 176.300 0.135 0.000 1.138 305 D CA 0.589 54.597 54.000 0.015 0.000 0.877 305 D CB 0.350 41.174 40.800 0.041 0.000 1.187 305 D HN 0.451 nan 8.370 nan 0.000 0.451 306 K N -0.489 120.029 120.400 0.195 0.000 3.595 306 K HA -0.174 4.146 4.320 0.000 0.000 0.264 306 K C 0.672 177.444 176.600 0.287 0.000 1.163 306 K CA 0.612 57.086 56.287 0.312 0.000 1.011 306 K CB -0.643 31.997 32.500 0.232 0.000 1.297 306 K HN 0.372 nan 8.250 nan 0.000 0.520 307 R N 1.686 122.280 120.500 0.157 0.000 2.539 307 R HA 0.227 4.567 4.340 0.000 0.000 0.275 307 R C -0.327 175.986 176.300 0.022 0.000 1.077 307 R CA -0.419 55.742 56.100 0.102 0.000 1.097 307 R CB 0.434 30.744 30.300 0.016 0.000 1.018 307 R HN 0.095 nan 8.270 nan 0.000 0.483 308 L N 5.347 126.522 121.223 -0.081 0.000 2.410 308 L HA 0.188 4.528 4.340 0.000 0.000 0.273 308 L C -0.774 175.906 176.870 -0.317 0.000 1.144 308 L CA 0.103 54.710 54.840 -0.389 0.000 0.863 308 L CB 1.055 42.900 42.059 -0.357 0.000 1.140 308 L HN 0.360 nan 8.230 nan 0.000 0.463 309 V N 3.430 123.122 119.914 -0.369 0.000 2.815 309 V HA 0.731 4.851 4.120 0.000 0.000 0.314 309 V C -0.081 175.755 176.094 -0.431 0.000 1.064 309 V CA -0.996 61.071 62.300 -0.389 0.000 0.952 309 V CB 1.736 33.304 31.823 -0.424 0.000 1.020 309 V HN 0.789 nan 8.190 nan 0.000 0.439 310 R N 1.818 122.058 120.500 -0.434 0.000 2.711 310 R HA 0.692 5.032 4.340 0.000 0.000 0.284 310 R C -1.741 174.469 176.300 -0.149 0.000 0.968 310 R CA -0.418 55.562 56.100 -0.200 0.000 0.924 310 R CB 2.288 32.505 30.300 -0.138 0.000 1.162 310 R HN 0.745 nan 8.270 nan 0.000 0.465 311 F N 1.310 121.461 119.950 0.335 0.000 2.522 311 F HA 0.567 5.094 4.527 0.000 0.000 0.324 311 F C 0.613 176.665 175.800 0.420 0.000 1.077 311 F CA -0.764 57.393 58.000 0.262 0.000 0.944 311 F CB 1.549 40.486 39.000 -0.105 0.000 1.175 311 F HN 0.160 nan 8.300 nan 0.000 0.468 312 R N 2.493 123.278 120.500 0.474 0.000 2.626 312 R HA 0.487 4.827 4.340 0.000 0.000 0.274 312 R C -3.499 173.040 176.300 0.398 0.000 1.031 312 R CA -2.025 54.225 56.100 0.250 0.000 0.898 312 R CB 2.560 32.450 30.300 -0.683 0.000 1.222 312 R HN 0.264 nan 8.270 nan 0.000 0.455 313 P HA 0.059 nan 4.420 nan 0.000 0.267 313 P C -0.721 176.684 177.300 0.176 0.000 1.205 313 P CA 0.137 63.419 63.100 0.303 0.000 0.765 313 P CB 0.810 32.562 31.700 0.085 0.000 0.828 314 A N 3.555 126.494 122.820 0.198 0.000 2.580 314 A HA 0.035 4.355 4.320 0.000 0.000 0.244 314 A C 1.403 179.028 177.584 0.068 0.000 1.045 314 A CA 0.306 52.419 52.037 0.126 0.000 0.761 314 A CB -0.541 18.553 19.000 0.157 0.000 0.962 314 A HN 0.571 nan 8.150 nan 0.000 0.512 315 V N 0.905 120.834 119.914 0.026 0.000 3.406 315 V HA 0.202 4.322 4.120 0.000 0.000 0.263 315 V C 0.823 176.921 176.094 0.007 0.000 1.172 315 V CA 1.137 63.443 62.300 0.010 0.000 1.140 315 V CB -1.015 30.797 31.823 -0.018 0.000 0.784 315 V HN 0.937 nan 8.190 nan 0.000 0.467 316 R N -0.208 120.295 120.500 0.005 0.000 2.754 316 R HA 0.522 4.862 4.340 0.000 0.000 0.255 316 R C -3.336 172.948 176.300 -0.027 0.000 1.723 316 R CA -1.274 54.820 56.100 -0.009 0.000 1.596 316 R CB 0.070 30.361 30.300 -0.015 0.000 1.424 316 R HN 0.250 nan 8.270 nan 0.000 0.662 317 P HA 0.237 nan 4.420 nan 0.000 0.275 317 P C -0.254 176.983 177.300 -0.106 0.000 1.227 317 P CA -0.551 62.499 63.100 -0.083 0.000 0.781 317 P CB 0.915 32.614 31.700 -0.001 0.000 0.906 318 N N 0.542 119.130 118.700 -0.187 0.000 2.402 318 N HA 0.026 4.766 4.740 0.000 0.000 0.174 318 N C -0.149 175.298 175.510 -0.106 0.000 1.027 318 N CA 1.000 53.972 53.050 -0.129 0.000 0.891 318 N CB 0.209 38.614 38.487 -0.135 0.000 1.016 318 N HN 0.497 nan 8.380 nan 0.000 0.439 319 D N 0.358 120.663 120.400 -0.159 0.000 2.419 319 D HA 0.172 4.812 4.640 0.000 0.000 0.234 319 D C -0.173 176.173 176.300 0.078 0.000 1.014 319 D CA -0.452 53.527 54.000 -0.036 0.000 0.919 319 D CB 1.690 42.483 40.800 -0.012 0.000 1.366 319 D HN -0.170 nan 8.370 nan 0.000 0.490 320 Q N 0.763 120.623 119.800 0.100 0.000 2.421 320 Q HA 0.270 4.610 4.340 0.000 0.000 0.255 320 Q C -2.425 173.684 176.000 0.181 0.000 1.013 320 Q CA -0.826 55.047 55.803 0.116 0.000 0.895 320 Q CB 0.388 29.168 28.738 0.070 0.000 1.271 320 Q HN 0.060 nan 8.270 nan 0.000 0.460 321 P HA 0.250 nan 4.420 nan 0.000 0.275 321 P C -1.296 176.028 177.300 0.041 0.000 1.227 321 P CA -0.083 63.071 63.100 0.089 0.000 0.781 321 P CB 0.746 32.478 31.700 0.053 0.000 0.906 322 R N 2.314 122.813 120.500 -0.001 0.000 2.494 322 R HA 0.326 4.666 4.340 0.000 0.000 0.284 322 R C -0.344 175.933 176.300 -0.038 0.000 1.525 322 R CA -0.364 55.733 56.100 -0.005 0.000 1.460 322 R CB 0.089 30.396 30.300 0.012 0.000 1.134 322 R HN 0.431 nan 8.270 nan 0.000 0.592 323 L N 1.810 123.013 121.223 -0.033 0.000 2.499 323 L HA 0.006 4.346 4.340 0.000 0.000 0.281 323 L C 0.067 176.915 176.870 -0.036 0.000 1.234 323 L CA 0.192 55.008 54.840 -0.041 0.000 0.839 323 L CB 0.164 42.206 42.059 -0.030 0.000 1.104 323 L HN 0.634 nan 8.230 nan 0.000 0.500 324 D N 0.604 120.979 120.400 -0.042 0.000 2.980 324 D HA -0.140 4.500 4.640 0.000 0.000 0.218 324 D C -2.320 173.965 176.300 -0.025 0.000 1.225 324 D CA 0.113 54.092 54.000 -0.035 0.000 0.804 324 D CB -0.924 39.859 40.800 -0.029 0.000 0.906 324 D HN 0.322 nan 8.370 nan 0.000 0.396 325 P HA 0.043 nan 4.420 nan 0.000 0.269 325 P C -0.122 177.177 177.300 -0.002 0.000 1.215 325 P CA -0.175 62.917 63.100 -0.013 0.000 0.780 325 P CB 0.629 32.320 31.700 -0.016 0.000 0.898 326 E N 1.488 121.692 120.200 0.008 0.000 2.152 326 E HA 0.222 4.572 4.350 0.000 0.000 0.285 326 E C -1.057 175.557 176.600 0.024 0.000 1.043 326 E CA -0.502 55.907 56.400 0.014 0.000 0.839 326 E CB 0.395 30.105 29.700 0.017 0.000 1.069 326 E HN 0.084 nan 8.360 nan 0.000 0.399 327 V N 6.974 126.904 119.914 0.026 0.000 2.318 327 V HA 0.196 4.316 4.120 0.000 0.000 0.271 327 V C 1.088 177.212 176.094 0.050 0.000 1.030 327 V CA -0.253 62.068 62.300 0.034 0.000 0.844 327 V CB 0.939 32.776 31.823 0.023 0.000 1.015 327 V HN 0.759 nan 8.190 nan 0.000 0.460 328 R N 2.896 123.440 120.500 0.073 0.000 2.246 328 R HA 0.144 4.484 4.340 0.000 0.000 0.199 328 R C -0.338 176.072 176.300 0.183 0.000 0.984 328 R CA 0.568 56.727 56.100 0.098 0.000 1.015 328 R CB 0.395 30.745 30.300 0.083 0.000 0.930 328 R HN 0.634 nan 8.270 nan 0.000 0.475 329 Y N -0.885 119.413 120.300 -0.005 0.000 2.521 329 Y HA 0.274 4.824 4.550 0.000 0.000 0.332 329 Y C -1.779 174.092 175.900 -0.049 0.000 1.121 329 Y CA -1.319 56.767 58.100 -0.024 0.000 1.037 329 Y CB 1.595 40.042 38.460 -0.023 0.000 1.330 329 Y HN -0.374 nan 8.280 nan 0.000 0.452 330 V N 4.899 124.295 119.914 -0.865 0.000 2.409 330 V HA 0.336 4.456 4.120 0.000 0.000 0.290 330 V C -0.078 175.361 176.094 -1.091 0.000 1.017 330 V CA -0.839 61.022 62.300 -0.732 0.000 0.841 330 V CB 1.432 33.046 31.823 -0.348 0.000 1.003 330 V HN 0.827 nan 8.190 nan 0.000 0.426 331 S N 3.980 119.049 115.700 -1.051 0.000 2.549 331 S HA 0.174 4.644 4.470 0.000 0.000 0.286 331 S C 0.858 175.218 174.600 -0.399 0.000 1.314 331 S CA -0.008 57.748 58.200 -0.740 0.000 1.062 331 S CB 0.150 62.880 63.200 -0.785 0.000 0.865 331 S HN 0.780 nan 8.310 nan 0.000 0.498 332 N N 2.591 121.148 118.700 -0.238 0.000 2.194 332 N HA 0.080 4.821 4.740 0.000 0.000 0.231 332 N C -0.391 175.045 175.510 -0.122 0.000 1.247 332 N CA -0.210 52.734 53.050 -0.177 0.000 0.884 332 N CB 0.541 38.950 38.487 -0.131 0.000 1.146 332 N HN 0.743 nan 8.380 nan 0.000 0.516 333 E N 1.527 121.681 120.200 -0.076 0.000 2.384 333 E HA 0.034 4.384 4.350 0.000 0.000 0.266 333 E C -0.007 176.551 176.600 -0.071 0.000 1.012 333 E CA 0.045 56.426 56.400 -0.032 0.000 0.901 333 E CB 0.775 30.496 29.700 0.035 0.000 0.967 333 E HN -0.013 nan 8.360 nan 0.000 0.435 334 S N 3.179 118.840 115.700 -0.064 0.000 2.571 334 S HA -0.089 4.381 4.470 0.000 0.000 0.298 334 S C 0.718 175.275 174.600 -0.071 0.000 1.280 334 S CA -0.110 58.042 58.200 -0.080 0.000 1.052 334 S CB 0.246 63.417 63.200 -0.048 0.000 0.799 334 S HN 0.562 nan 8.310 nan 0.000 0.501 335 N N 2.609 121.250 118.700 -0.097 0.000 2.336 335 N HA 0.090 4.830 4.740 0.000 0.000 0.189 335 N C -0.331 175.165 175.510 -0.023 0.000 1.113 335 N CA 0.337 53.351 53.050 -0.059 0.000 0.858 335 N CB 0.206 38.644 38.487 -0.081 0.000 0.970 335 N HN 0.661 nan 8.380 nan 0.000 0.471 336 Q N 0.087 119.873 119.800 -0.024 0.000 2.331 336 Q HA 0.589 4.929 4.340 0.000 0.000 0.257 336 Q C 0.254 176.250 176.000 -0.007 0.000 0.957 336 Q CA -0.527 55.270 55.803 -0.009 0.000 0.923 336 Q CB 1.514 30.247 28.738 -0.008 0.000 1.212 336 Q HN 0.189 nan 8.270 nan 0.000 0.443 337 G N 0.000 108.799 108.800 -0.001 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.100 45.100 0.000 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925