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 3m17_1_A DATA FIRST_RESID 5 DATA SEQUENCE LSLLYHLTAV SSPAPGTPAF WVSGWLGPQQ YLSYNSLRGE AEPCGAWVWE DATA SEQUENCE NQVSWYWEKE TTDLRIKEKL FLEAFKALGG KGPYTLQGLL GcELGPDNTS DATA SEQUENCE VPTAKFALNG EEFMNFDLKQ GTWGGDWPEA LAISQRWQQQ DKAANKELTF DATA SEQUENCE LLFScPHRLR EHLERGRGNL EWKEPPSMRL KARPSSPGFS VLTcSAFSFY DATA SEQUENCE PPELQLRFLR NGLAAGTGQG DFGPNSDGSF HASSSLTVKS GDEHHYCcIV DATA SEQUENCE QHAGLAQPLR VEL 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.907 176.870 0.062 0.000 1.165 5 L CA 0.000 54.882 54.840 0.070 0.000 0.813 5 L CB 0.000 42.120 42.059 0.102 0.000 0.961 6 S N 1.870 117.611 115.700 0.070 0.000 2.565 6 S HA 0.917 5.386 4.470 -0.001 0.000 0.290 6 S C -0.446 174.200 174.600 0.076 0.000 1.150 6 S CA -0.591 57.649 58.200 0.065 0.000 1.058 6 S CB 2.003 65.243 63.200 0.066 0.000 1.032 6 S HN 2.199 nan 8.310 nan 0.000 0.510 7 L N 2.828 124.083 121.223 0.053 0.000 2.265 7 L HA 0.666 5.005 4.340 -0.001 0.000 0.288 7 L C -1.325 175.602 176.870 0.095 0.000 1.058 7 L CA -0.324 54.535 54.840 0.032 0.000 0.809 7 L CB 0.035 42.071 42.059 -0.038 0.000 1.179 7 L HN 0.786 nan 8.230 nan 0.000 0.429 8 L N 5.619 126.924 121.223 0.138 0.000 2.401 8 L HA 0.479 4.819 4.340 -0.001 0.000 0.266 8 L C -1.374 175.638 176.870 0.237 0.000 0.991 8 L CA -0.617 54.358 54.840 0.225 0.000 0.818 8 L CB 2.109 44.325 42.059 0.262 0.000 1.321 8 L HN 0.489 nan 8.230 nan 0.000 0.413 9 Y N 1.170 121.685 120.300 0.359 0.000 2.328 9 Y HA 0.341 4.890 4.550 -0.001 0.000 0.337 9 Y C 0.048 176.123 175.900 0.290 0.000 0.966 9 Y CA -0.516 57.800 58.100 0.361 0.000 1.136 9 Y CB 1.045 39.679 38.460 0.290 0.000 1.170 9 Y HN 0.388 nan 8.280 nan 0.000 0.470 10 H N 5.670 124.917 119.070 0.296 0.000 2.761 10 H HA 0.315 4.871 4.556 -0.001 0.000 0.284 10 H C -1.071 174.273 175.328 0.026 0.000 1.105 10 H CA -0.607 55.536 56.048 0.158 0.000 1.352 10 H CB 0.717 30.592 29.762 0.187 0.000 1.423 10 H HN 0.455 nan 8.280 nan 0.000 0.464 11 L N 3.252 124.484 121.223 0.015 0.000 2.317 11 L HA 0.371 4.710 4.340 -0.001 0.000 0.281 11 L C 0.401 177.124 176.870 -0.244 0.000 1.024 11 L CA -0.298 54.392 54.840 -0.250 0.000 0.810 11 L CB 1.870 43.746 42.059 -0.305 0.000 1.240 11 L HN 0.494 nan 8.230 nan 0.000 0.427 12 T N 1.662 115.836 114.554 -0.633 0.000 2.921 12 T HA 0.815 5.165 4.350 -0.001 0.000 0.297 12 T C -0.842 173.591 174.700 -0.444 0.000 1.013 12 T CA -0.676 61.084 62.100 -0.566 0.000 0.990 12 T CB 1.898 70.118 68.868 -1.079 0.000 1.023 12 T HN 0.683 nan 8.240 nan 0.000 0.447 13 A N 2.378 125.306 122.820 0.180 0.000 2.371 13 A HA 0.902 5.221 4.320 -0.001 0.000 0.311 13 A C -0.377 177.560 177.584 0.589 0.000 1.068 13 A CA -0.835 51.509 52.037 0.511 0.000 0.744 13 A CB 1.132 20.602 19.000 0.785 0.000 1.239 13 A HN 0.999 nan 8.150 nan 0.000 0.435 14 V N 0.658 120.884 119.914 0.520 0.000 2.680 14 V HA 0.712 4.831 4.120 -0.001 0.000 0.309 14 V C 0.820 176.906 176.094 -0.014 0.000 1.052 14 V CA 0.180 62.644 62.300 0.273 0.000 0.908 14 V CB 1.224 33.215 31.823 0.280 0.000 1.001 14 V HN 1.285 nan 8.190 nan 0.000 0.431 15 S N 1.599 117.014 115.700 -0.476 0.000 2.470 15 S HA 0.089 4.558 4.470 -0.001 0.000 0.225 15 S C 0.849 175.341 174.600 -0.181 0.000 1.006 15 S CA 0.612 58.443 58.200 -0.615 0.000 0.934 15 S CB -0.081 62.650 63.200 -0.781 0.000 0.778 15 S HN 0.890 nan 8.310 nan 0.000 0.517 16 S N 3.539 119.184 115.700 -0.090 0.000 2.112 16 S HA 0.416 4.886 4.470 -0.001 0.000 0.151 16 S C -2.738 171.879 174.600 0.027 0.000 1.723 16 S CA -1.082 57.103 58.200 -0.025 0.000 1.263 16 S CB 0.961 64.135 63.200 -0.043 0.000 1.194 16 S HN 0.476 nan 8.310 nan 0.000 0.419 17 P HA 0.364 nan 4.420 nan 0.000 0.276 17 P C -0.128 177.203 177.300 0.051 0.000 1.230 17 P CA -0.259 62.898 63.100 0.094 0.000 0.776 17 P CB 0.588 32.373 31.700 0.141 0.000 0.888 18 A N 5.866 128.706 122.820 0.034 0.000 2.520 18 A HA 0.287 4.606 4.320 -0.001 0.000 0.235 18 A C -1.809 175.780 177.584 0.009 0.000 1.065 18 A CA -0.931 51.113 52.037 0.012 0.000 0.764 18 A CB -1.296 17.703 19.000 -0.002 0.000 1.002 18 A HN 0.472 nan 8.150 nan 0.000 0.502 19 P HA 0.164 nan 4.420 nan 0.000 0.264 19 P C 0.784 178.079 177.300 -0.009 0.000 1.193 19 P CA 1.562 64.663 63.100 0.002 0.000 0.763 19 P CB 0.494 32.194 31.700 -0.000 0.000 0.810 20 G N 1.519 110.314 108.800 -0.008 0.000 2.136 20 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.242 20 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.242 20 G C 0.042 174.919 174.900 -0.039 0.000 0.989 20 G CA 0.107 45.193 45.100 -0.023 0.000 0.682 20 G HN 0.704 nan 8.290 nan 0.000 0.522 21 T N 2.098 116.636 114.554 -0.027 0.000 2.876 21 T HA 0.635 4.985 4.350 -0.001 0.000 0.289 21 T C -2.520 172.184 174.700 0.006 0.000 1.014 21 T CA -0.849 61.220 62.100 -0.052 0.000 0.986 21 T CB 3.075 71.910 68.868 -0.056 0.000 1.021 21 T HN 0.110 nan 8.240 nan 0.000 0.458 22 P HA 0.263 nan 4.420 nan 0.000 0.271 22 P C 0.077 177.580 177.300 0.338 0.000 1.218 22 P CA -0.280 62.912 63.100 0.153 0.000 0.780 22 P CB 0.793 32.592 31.700 0.165 0.000 0.901 23 A N 2.659 125.698 122.820 0.364 0.000 2.123 23 A HA 0.140 4.460 4.320 -0.001 0.000 0.214 23 A C 0.396 178.337 177.584 0.596 0.000 1.152 23 A CA 0.662 52.959 52.037 0.434 0.000 0.728 23 A CB -0.578 18.626 19.000 0.341 0.000 0.814 23 A HN 0.572 nan 8.150 nan 0.000 0.464 24 F N -0.937 119.266 119.950 0.421 0.000 2.605 24 F HA 0.517 5.043 4.527 -0.001 0.000 0.320 24 F C -1.836 174.228 175.800 0.439 0.000 1.159 24 F CA -1.418 56.762 58.000 0.301 0.000 0.999 24 F CB 0.781 39.902 39.000 0.201 0.000 1.258 24 F HN 0.272 nan 8.300 nan 0.000 0.464 25 W N 5.192 126.167 121.300 -0.542 0.000 3.167 25 W HA 0.845 5.504 4.660 -0.001 0.000 0.324 25 W C -2.499 173.745 176.519 -0.458 0.000 1.230 25 W CA -1.497 55.616 57.345 -0.386 0.000 1.184 25 W CB 1.240 30.621 29.460 -0.131 0.000 1.414 25 W HN 0.382 nan 8.180 nan 0.000 0.551 26 V N 3.046 122.956 119.914 -0.006 0.000 2.686 26 V HA 0.606 4.725 4.120 -0.001 0.000 0.306 26 V C -0.268 175.939 176.094 0.187 0.000 1.065 26 V CA -0.852 61.452 62.300 0.007 0.000 0.894 26 V CB 1.552 33.376 31.823 0.002 0.000 1.004 26 V HN 0.718 nan 8.190 nan 0.000 0.424 27 S N 2.519 118.356 115.700 0.228 0.000 2.509 27 S HA 0.876 5.345 4.470 -0.001 0.000 0.297 27 S C 0.002 174.662 174.600 0.101 0.000 1.118 27 S CA -0.421 57.855 58.200 0.126 0.000 1.074 27 S CB 1.934 65.285 63.200 0.252 0.000 1.038 27 S HN 1.190 nan 8.310 nan 0.000 0.498 28 G N 0.975 109.587 108.800 -0.313 0.000 2.415 28 G HA2 0.602 4.561 3.960 -0.001 0.000 0.327 28 G HA3 0.602 4.561 3.960 -0.001 0.000 0.327 28 G C -1.723 172.908 174.900 -0.448 0.000 1.182 28 G CA -0.906 43.937 45.100 -0.428 0.000 0.924 28 G HN 0.657 nan 8.290 nan 0.000 0.470 29 W N 1.530 122.847 121.300 0.028 0.000 2.839 29 W HA 0.524 5.184 4.660 -0.001 0.000 0.334 29 W C -1.053 175.511 176.519 0.075 0.000 1.064 29 W CA -0.826 56.577 57.345 0.097 0.000 1.236 29 W CB 2.238 31.734 29.460 0.059 0.000 1.405 29 W HN 0.186 nan 8.180 nan 0.000 0.478 30 L N 4.110 125.459 121.223 0.209 0.000 2.283 30 L HA 0.624 4.963 4.340 -0.001 0.000 0.281 30 L C 0.991 178.016 176.870 0.259 0.000 1.033 30 L CA 0.464 55.342 54.840 0.064 0.000 0.848 30 L CB 0.232 42.161 42.059 -0.216 0.000 1.226 30 L HN 0.778 nan 8.230 nan 0.000 0.429 31 G N 5.517 114.463 108.800 0.243 0.000 2.611 31 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.301 31 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.301 31 G C -1.761 173.363 174.900 0.373 0.000 1.233 31 G CA 0.165 45.421 45.100 0.261 0.000 0.993 31 G HN 0.491 nan 8.290 nan 0.000 0.553 32 P HA 0.229 nan 4.420 nan 0.000 0.254 32 P C -0.062 177.782 177.300 0.907 0.000 1.494 32 P CA 0.610 64.039 63.100 0.548 0.000 0.961 32 P CB 0.449 32.360 31.700 0.352 0.000 1.493 33 Q N 0.495 120.789 119.800 0.824 0.000 2.310 33 Q HA 0.255 4.594 4.340 -0.001 0.000 0.270 33 Q C -0.771 175.358 176.000 0.216 0.000 1.025 33 Q CA -0.592 55.574 55.803 0.605 0.000 0.772 33 Q CB 1.548 30.652 28.738 0.609 0.000 1.253 33 Q HN -0.014 nan 8.270 nan 0.000 0.450 34 Q N 2.956 122.563 119.800 -0.321 0.000 2.296 34 Q HA 0.057 4.397 4.340 -0.001 0.000 0.262 34 Q C -0.503 175.298 176.000 -0.332 0.000 0.981 34 Q CA 0.088 55.353 55.803 -0.896 0.000 0.905 34 Q CB 0.532 28.500 28.738 -1.282 0.000 1.186 34 Q HN 0.837 nan 8.270 nan 0.000 0.399 35 Y N 3.294 123.272 120.300 -0.536 0.000 2.467 35 Y HA 0.399 4.948 4.550 -0.001 0.000 0.259 35 Y C -0.747 175.072 175.900 -0.136 0.000 1.084 35 Y CA -0.551 57.250 58.100 -0.499 0.000 1.275 35 Y CB 0.674 38.446 38.460 -1.147 0.000 1.208 35 Y HN 0.433 nan 8.280 nan 0.000 0.511 36 L N 0.835 121.514 121.223 -0.906 0.000 2.370 36 L HA 0.760 5.100 4.340 -0.001 0.000 0.266 36 L C -1.033 175.643 176.870 -0.323 0.000 1.002 36 L CA -0.788 53.698 54.840 -0.591 0.000 0.818 36 L CB 2.262 43.791 42.059 -0.883 0.000 1.325 36 L HN 0.056 nan 8.230 nan 0.000 0.418 37 S N 2.662 118.281 115.700 -0.135 0.000 2.547 37 S HA 0.691 5.160 4.470 -0.001 0.000 0.281 37 S C -1.848 172.818 174.600 0.110 0.000 1.118 37 S CA -0.346 57.831 58.200 -0.039 0.000 0.947 37 S CB 1.273 64.415 63.200 -0.098 0.000 1.053 37 S HN 0.603 nan 8.310 nan 0.000 0.482 38 Y N 3.875 124.185 120.300 0.017 0.000 2.521 38 Y HA 0.580 5.130 4.550 -0.001 0.000 0.332 38 Y C -1.374 174.581 175.900 0.091 0.000 1.121 38 Y CA -0.561 57.574 58.100 0.058 0.000 1.037 38 Y CB 1.277 39.794 38.460 0.096 0.000 1.330 38 Y HN 0.933 nan 8.280 nan 0.000 0.452 39 N N 0.088 118.432 118.700 -0.593 0.000 2.591 39 N HA 0.290 5.030 4.740 -0.001 0.000 0.263 39 N C -0.619 174.618 175.510 -0.455 0.000 1.308 39 N CA -0.321 52.547 53.050 -0.302 0.000 0.837 39 N CB 1.538 39.984 38.487 -0.070 0.000 1.548 39 N HN 0.401 nan 8.380 nan 0.000 0.493 40 S N -0.182 115.502 115.700 -0.027 0.000 2.515 40 S HA -0.034 4.435 4.470 -0.001 0.000 0.231 40 S C 1.246 175.847 174.600 0.002 0.000 0.987 40 S CA 0.289 58.526 58.200 0.062 0.000 0.936 40 S CB -0.350 63.013 63.200 0.272 0.000 0.766 40 S HN 0.460 nan 8.310 nan 0.000 0.528 41 L N 1.214 122.416 121.223 -0.036 0.000 2.217 41 L HA 0.275 4.614 4.340 -0.001 0.000 0.211 41 L C 2.658 179.489 176.870 -0.065 0.000 1.107 41 L CA 1.428 56.245 54.840 -0.039 0.000 0.783 41 L CB -0.613 41.417 42.059 -0.049 0.000 0.919 41 L HN 0.409 nan 8.230 nan 0.000 0.442 42 R N -1.656 118.770 120.500 -0.122 0.000 2.276 42 R HA 0.205 4.544 4.340 -0.001 0.000 0.195 42 R C 1.226 177.463 176.300 -0.105 0.000 0.908 42 R CA 0.833 56.867 56.100 -0.110 0.000 1.083 42 R CB 0.432 30.657 30.300 -0.125 0.000 1.182 42 R HN 0.225 nan 8.270 nan 0.000 0.608 43 G N 1.272 109.937 108.800 -0.224 0.000 2.143 43 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.248 43 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.248 43 G C -0.338 174.655 174.900 0.154 0.000 0.991 43 G CA 0.675 45.728 45.100 -0.079 0.000 0.689 43 G HN 0.408 nan 8.290 nan 0.000 0.522 44 E N -0.227 120.001 120.200 0.046 0.000 2.256 44 E HA 0.715 5.064 4.350 -0.001 0.000 0.268 44 E C 0.152 176.936 176.600 0.307 0.000 0.877 44 E CA 0.135 56.663 56.400 0.213 0.000 0.757 44 E CB 1.429 31.177 29.700 0.080 0.000 1.183 44 E HN 0.897 nan 8.360 nan 0.000 0.418 45 A N 3.058 126.136 122.820 0.429 0.000 2.366 45 A HA 0.650 4.970 4.320 -0.001 0.000 0.272 45 A C -0.113 177.540 177.584 0.115 0.000 1.135 45 A CA 0.388 52.654 52.037 0.383 0.000 0.804 45 A CB 0.317 19.587 19.000 0.450 0.000 1.064 45 A HN 0.661 nan 8.150 nan 0.000 0.499 46 E N 3.748 123.856 120.200 -0.153 0.000 2.317 46 E HA 0.737 5.086 4.350 -0.001 0.000 0.270 46 E C -3.223 172.886 176.600 -0.818 0.000 0.885 46 E CA -2.172 53.868 56.400 -0.599 0.000 0.760 46 E CB 1.266 30.756 29.700 -0.350 0.000 1.227 46 E HN 0.600 nan 8.360 nan 0.000 0.434 47 P HA 0.398 nan 4.420 nan 0.000 0.272 47 P C -0.420 176.731 177.300 -0.248 0.000 1.230 47 P CA -0.232 62.547 63.100 -0.535 0.000 0.788 47 P CB 0.596 32.081 31.700 -0.358 0.000 0.949 48 C N 0.537 119.809 119.300 -0.048 0.000 2.634 48 C HA 0.761 5.221 4.460 -0.001 0.000 0.313 48 C C 1.257 176.280 174.990 0.056 0.000 1.198 48 C CA 0.794 59.777 59.018 -0.058 0.000 1.605 48 C CB 0.641 28.310 27.740 -0.120 0.000 2.196 48 C HN 1.005 nan 8.230 nan 0.000 0.486 49 G N 2.154 110.924 108.800 -0.050 0.000 2.611 49 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.301 49 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.301 49 G C 1.184 176.008 174.900 -0.128 0.000 1.233 49 G CA 0.613 45.669 45.100 -0.074 0.000 0.993 49 G HN 1.714 nan 8.290 nan 0.000 0.553 50 A N -1.098 121.592 122.820 -0.217 0.000 2.070 50 A HA 0.079 4.398 4.320 -0.001 0.000 0.220 50 A C 2.053 179.468 177.584 -0.281 0.000 1.159 50 A CA 2.065 53.932 52.037 -0.284 0.000 0.656 50 A CB -0.603 18.090 19.000 -0.511 0.000 0.800 50 A HN 0.809 nan 8.150 nan 0.000 0.453 51 W N -0.603 120.681 121.300 -0.027 0.000 2.611 51 W HA 0.009 4.668 4.660 -0.001 0.000 0.251 51 W C 1.797 178.318 176.519 0.004 0.000 1.265 51 W CA 0.624 58.001 57.345 0.053 0.000 1.295 51 W CB -0.361 29.183 29.460 0.141 0.000 1.129 51 W HN 0.111 nan 8.180 nan 0.000 0.630 52 V N -1.184 118.686 119.914 -0.072 0.000 2.490 52 V HA -0.268 3.851 4.120 -0.001 0.000 0.250 52 V C 1.163 177.017 176.094 -0.400 0.000 1.061 52 V CA 1.390 63.463 62.300 -0.378 0.000 1.064 52 V CB -0.783 30.604 31.823 -0.727 0.000 0.670 52 V HN 0.312 nan 8.190 nan 0.000 0.461 53 W N -0.063 121.241 121.300 0.006 0.000 3.290 53 W HA 0.224 4.883 4.660 -0.001 0.000 0.287 53 W C 1.030 177.553 176.519 0.006 0.000 1.288 53 W CA -0.563 56.769 57.345 -0.023 0.000 1.725 53 W CB 0.258 29.665 29.460 -0.088 0.000 1.103 53 W HN 0.141 nan 8.180 nan 0.000 0.670 54 E N 2.150 122.497 120.200 0.245 0.000 2.324 54 E HA -0.015 4.334 4.350 -0.001 0.000 0.271 54 E C 0.078 176.790 176.600 0.188 0.000 1.028 54 E CA -0.276 56.264 56.400 0.233 0.000 0.890 54 E CB 0.374 30.320 29.700 0.411 0.000 1.004 54 E HN -0.035 nan 8.360 nan 0.000 0.431 55 N N 4.335 123.103 118.700 0.113 0.000 2.452 55 N HA 0.023 4.763 4.740 -0.001 0.000 0.266 55 N C -0.446 175.059 175.510 -0.008 0.000 1.175 55 N CA 0.085 53.170 53.050 0.059 0.000 0.945 55 N CB 1.289 39.794 38.487 0.029 0.000 1.063 55 N HN 0.482 nan 8.380 nan 0.000 0.472 56 Q N 0.605 120.388 119.800 -0.029 0.000 2.445 56 Q HA 0.528 4.867 4.340 -0.001 0.000 0.281 56 Q C 0.454 176.306 176.000 -0.246 0.000 1.101 56 Q CA -0.636 55.074 55.803 -0.154 0.000 0.833 56 Q CB 1.544 30.232 28.738 -0.084 0.000 1.416 56 Q HN 0.376 nan 8.270 nan 0.000 0.451 57 V N 1.151 120.789 119.914 -0.461 0.000 3.590 57 V HA 0.231 4.350 4.120 -0.001 0.000 0.272 57 V C 1.158 176.657 176.094 -0.991 0.000 1.233 57 V CA 2.441 64.256 62.300 -0.808 0.000 1.182 57 V CB -1.814 29.175 31.823 -1.391 0.000 0.901 57 V HN 1.032 nan 8.190 nan 0.000 0.485 58 S N -0.836 114.591 115.700 -0.455 0.000 1.929 58 S HA -0.279 4.190 4.470 -0.001 0.000 0.234 58 S C 1.070 175.635 174.600 -0.059 0.000 1.022 58 S CA 1.864 59.943 58.200 -0.203 0.000 1.520 58 S CB -2.396 60.724 63.200 -0.134 0.000 1.942 58 S HN 1.645 nan 8.310 nan 0.000 0.555 59 W N -0.424 120.949 121.300 0.121 0.000 3.132 59 W HA 0.507 5.167 4.660 -0.001 0.000 0.364 59 W C 1.185 177.758 176.519 0.090 0.000 1.129 59 W CA 0.272 57.676 57.345 0.097 0.000 1.815 59 W CB -0.827 28.666 29.460 0.054 0.000 1.099 59 W HN 0.569 nan 8.180 nan 0.000 0.605 60 Y N 0.640 120.928 120.300 -0.020 0.000 2.133 60 Y HA -0.169 4.380 4.550 -0.001 0.000 0.287 60 Y C 2.083 177.928 175.900 -0.092 0.000 1.134 60 Y CA 2.248 60.277 58.100 -0.119 0.000 1.133 60 Y CB -0.718 37.483 38.460 -0.431 0.000 0.987 60 Y HN -0.182 nan 8.280 nan 0.000 0.502 61 W N 1.300 122.704 121.300 0.173 0.000 2.402 61 W HA -0.101 4.559 4.660 -0.001 0.000 0.286 61 W C 2.430 178.976 176.519 0.045 0.000 1.221 61 W CA 1.351 58.750 57.345 0.090 0.000 1.257 61 W CB -0.248 29.318 29.460 0.177 0.000 1.120 61 W HN 0.353 nan 8.180 nan 0.000 0.551 62 E N 0.196 120.560 120.200 0.273 0.000 2.150 62 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 62 E C 2.058 178.724 176.600 0.109 0.000 0.985 62 E CA 1.389 57.903 56.400 0.189 0.000 0.814 62 E CB -0.470 29.340 29.700 0.184 0.000 0.752 62 E HN 0.027 nan 8.360 nan 0.000 0.466 63 K N 0.538 120.976 120.400 0.063 0.000 2.167 63 K HA -0.047 4.273 4.320 -0.001 0.000 0.203 63 K C 1.926 178.486 176.600 -0.066 0.000 1.052 63 K CA 1.147 57.433 56.287 -0.003 0.000 0.956 63 K CB -0.188 32.321 32.500 0.015 0.000 0.735 63 K HN 0.334 nan 8.250 nan 0.000 0.451 64 E N -0.145 119.965 120.200 -0.149 0.000 2.106 64 E HA -0.099 4.251 4.350 -0.001 0.000 0.192 64 E C 2.120 178.726 176.600 0.010 0.000 0.984 64 E CA 1.795 58.142 56.400 -0.089 0.000 0.806 64 E CB -0.339 29.281 29.700 -0.133 0.000 0.750 64 E HN 0.481 nan 8.360 nan 0.000 0.458 65 T N 0.888 115.487 114.554 0.076 0.000 2.737 65 T HA -0.127 4.222 4.350 -0.001 0.000 0.265 65 T C 2.151 176.851 174.700 -0.001 0.000 1.038 65 T CA 2.151 64.301 62.100 0.083 0.000 1.144 65 T CB -0.440 68.540 68.868 0.186 0.000 0.866 65 T HN 0.383 nan 8.240 nan 0.000 0.434 66 T N 0.928 115.489 114.554 0.011 0.000 2.746 66 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 66 T C 1.537 176.196 174.700 -0.069 0.000 1.039 66 T CA 1.408 63.498 62.100 -0.016 0.000 1.142 66 T CB -0.570 68.296 68.868 -0.003 0.000 0.866 66 T HN 0.191 nan 8.240 nan 0.000 0.444 67 D N 1.558 121.919 120.400 -0.066 0.000 2.097 67 D HA 0.017 4.656 4.640 -0.001 0.000 0.195 67 D C 2.105 178.268 176.300 -0.228 0.000 0.989 67 D CA 0.814 54.759 54.000 -0.091 0.000 0.827 67 D CB -0.482 40.353 40.800 0.059 0.000 0.966 67 D HN 0.336 nan 8.370 nan 0.000 0.456 68 L N 0.102 121.165 121.223 -0.268 0.000 2.141 68 L HA -0.062 4.278 4.340 -0.001 0.000 0.209 68 L C 2.486 179.113 176.870 -0.405 0.000 1.094 68 L CA 0.790 55.372 54.840 -0.430 0.000 0.763 68 L CB -0.158 41.480 42.059 -0.702 0.000 0.908 68 L HN -0.040 nan 8.230 nan 0.000 0.437 69 R N -0.002 120.336 120.500 -0.270 0.000 2.096 69 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 69 R C 2.252 178.441 176.300 -0.185 0.000 1.127 69 R CA 1.271 57.298 56.100 -0.121 0.000 0.968 69 R CB -0.244 30.049 30.300 -0.012 0.000 0.861 69 R HN 0.319 nan 8.270 nan 0.000 0.440 70 I N 0.469 120.913 120.570 -0.210 0.000 2.202 70 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 70 I C 2.031 177.951 176.117 -0.329 0.000 1.091 70 I CA 1.221 62.382 61.300 -0.231 0.000 1.368 70 I CB -0.058 37.823 38.000 -0.199 0.000 1.058 70 I HN -0.032 nan 8.210 nan 0.000 0.410 71 K N 0.704 120.866 120.400 -0.396 0.000 2.103 71 K HA -0.249 4.070 4.320 -0.001 0.000 0.207 71 K C 1.936 178.152 176.600 -0.640 0.000 1.048 71 K CA 1.413 57.424 56.287 -0.460 0.000 0.930 71 K CB -0.205 32.018 32.500 -0.461 0.000 0.716 71 K HN 0.300 nan 8.250 nan 0.000 0.444 72 E N 0.414 120.117 120.200 -0.829 0.000 2.038 72 E HA -0.249 4.100 4.350 -0.001 0.000 0.195 72 E C 1.808 178.072 176.600 -0.561 0.000 1.000 72 E CA 1.639 57.340 56.400 -1.165 0.000 0.803 72 E CB 0.139 29.480 29.700 -0.599 0.000 0.750 72 E HN -0.033 nan 8.360 nan 0.000 0.448 73 K N 0.036 120.236 120.400 -0.334 0.000 2.063 73 K HA -0.118 4.202 4.320 -0.001 0.000 0.208 73 K C 2.208 178.681 176.600 -0.212 0.000 1.048 73 K CA 1.320 57.484 56.287 -0.206 0.000 0.928 73 K CB -0.708 31.696 32.500 -0.161 0.000 0.713 73 K HN 0.279 nan 8.250 nan 0.000 0.442 74 L N -1.122 119.917 121.223 -0.307 0.000 2.017 74 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 74 L C 2.344 179.104 176.870 -0.182 0.000 1.073 74 L CA 1.575 56.153 54.840 -0.436 0.000 0.745 74 L CB -0.441 41.131 42.059 -0.812 0.000 0.894 74 L HN 0.163 nan 8.230 nan 0.000 0.432 75 F N -0.143 119.595 119.950 -0.353 0.000 2.102 75 F HA -0.205 4.321 4.527 -0.001 0.000 0.298 75 F C 2.253 177.833 175.800 -0.367 0.000 1.105 75 F CA 1.359 59.247 58.000 -0.188 0.000 1.239 75 F CB -0.551 38.352 39.000 -0.162 0.000 0.991 75 F HN -0.079 nan 8.300 nan 0.000 0.474 76 L N -0.675 120.495 121.223 -0.087 0.000 2.275 76 L HA -0.156 4.183 4.340 -0.001 0.000 0.215 76 L C 2.225 179.080 176.870 -0.025 0.000 1.119 76 L CA 1.018 55.847 54.840 -0.018 0.000 0.790 76 L CB -0.529 41.588 42.059 0.097 0.000 0.919 76 L HN 0.081 nan 8.230 nan 0.000 0.443 77 E N 0.702 120.872 120.200 -0.050 0.000 2.107 77 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 77 E C 2.210 178.790 176.600 -0.033 0.000 0.982 77 E CA 1.179 57.574 56.400 -0.008 0.000 0.809 77 E CB -0.017 29.681 29.700 -0.002 0.000 0.756 77 E HN 0.355 nan 8.360 nan 0.000 0.459 78 A N -0.112 122.641 122.820 -0.111 0.000 1.978 78 A HA -0.163 4.156 4.320 -0.001 0.000 0.220 78 A C 2.039 179.462 177.584 -0.267 0.000 1.170 78 A CA 1.347 53.197 52.037 -0.310 0.000 0.636 78 A CB -1.015 17.662 19.000 -0.539 0.000 0.810 78 A HN 0.426 nan 8.150 nan 0.000 0.448 79 F N -0.364 119.538 119.950 -0.080 0.000 2.216 79 F HA -0.147 4.380 4.527 -0.001 0.000 0.300 79 F C 2.215 177.967 175.800 -0.080 0.000 1.085 79 F CA 1.222 59.165 58.000 -0.096 0.000 1.326 79 F CB -0.061 38.948 39.000 0.015 0.000 1.027 79 F HN 0.073 nan 8.300 nan 0.000 0.497 80 K N 0.419 120.888 120.400 0.115 0.000 2.362 80 K HA -0.018 4.302 4.320 -0.001 0.000 0.200 80 K C 1.795 178.397 176.600 0.004 0.000 1.046 80 K CA 0.798 57.122 56.287 0.061 0.000 0.952 80 K CB -0.234 32.295 32.500 0.048 0.000 0.753 80 K HN 0.172 nan 8.250 nan 0.000 0.466 81 A N -0.058 122.733 122.820 -0.048 0.000 2.251 81 A HA 0.127 4.446 4.320 -0.001 0.000 0.209 81 A C -0.072 177.458 177.584 -0.089 0.000 1.187 81 A CA 0.143 52.130 52.037 -0.083 0.000 0.823 81 A CB 0.074 18.986 19.000 -0.147 0.000 0.846 81 A HN 0.035 nan 8.150 nan 0.000 0.486 82 L N -0.940 120.228 121.223 -0.092 0.000 2.309 82 L HA 0.604 4.943 4.340 -0.001 0.000 0.282 82 L C 1.173 178.046 176.870 0.004 0.000 1.036 82 L CA 0.343 55.108 54.840 -0.125 0.000 0.806 82 L CB 1.569 43.374 42.059 -0.423 0.000 1.220 82 L HN 0.118 nan 8.230 nan 0.000 0.429 83 G N 1.314 110.140 108.800 0.043 0.000 3.596 83 G HA2 0.357 4.317 3.960 -0.001 0.000 0.274 83 G HA3 0.357 4.317 3.960 -0.001 0.000 0.274 83 G C 0.462 175.422 174.900 0.100 0.000 1.007 83 G CA 0.321 45.461 45.100 0.067 0.000 0.825 83 G HN 0.792 nan 8.290 nan 0.000 0.508 84 G N -0.302 108.613 108.800 0.192 0.000 2.588 84 G HA2 0.420 4.379 3.960 -0.001 0.000 0.278 84 G HA3 0.420 4.379 3.960 -0.001 0.000 0.278 84 G C 1.158 176.104 174.900 0.076 0.000 1.307 84 G CA 0.523 45.715 45.100 0.153 0.000 1.016 84 G HN 0.412 nan 8.290 nan 0.000 0.503 85 K N -1.215 119.168 120.400 -0.029 0.000 2.097 85 K HA 0.367 4.687 4.320 -0.001 0.000 0.205 85 K C 1.830 178.334 176.600 -0.161 0.000 1.050 85 K CA 1.848 58.089 56.287 -0.077 0.000 0.938 85 K CB -1.183 31.264 32.500 -0.089 0.000 0.718 85 K HN 2.579 nan 8.250 nan 0.000 0.442 86 G N 0.319 108.888 108.800 -0.385 0.000 2.750 86 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.228 86 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.228 86 G C -2.019 172.637 174.900 -0.407 0.000 1.367 86 G CA -0.163 44.531 45.100 -0.677 0.000 0.871 86 G HN 0.661 nan 8.290 nan 0.000 0.560 87 P HA 0.543 nan 4.420 nan 0.000 0.274 87 P C -0.948 176.050 177.300 -0.504 0.000 1.260 87 P CA 0.001 62.893 63.100 -0.347 0.000 0.793 87 P CB 0.384 31.977 31.700 -0.177 0.000 1.048 88 Y N -1.861 118.331 120.300 -0.180 0.000 2.536 88 Y HA 0.436 4.985 4.550 -0.001 0.000 0.347 88 Y C 0.304 176.183 175.900 -0.036 0.000 1.000 88 Y CA -0.490 57.545 58.100 -0.108 0.000 1.051 88 Y CB 2.410 40.824 38.460 -0.077 0.000 1.259 88 Y HN 0.137 nan 8.280 nan 0.000 0.468 89 T N 3.512 118.231 114.554 0.274 0.000 2.840 89 T HA 0.398 4.748 4.350 -0.001 0.000 0.287 89 T C -1.563 173.314 174.700 0.295 0.000 0.991 89 T CA -0.509 61.760 62.100 0.281 0.000 0.964 89 T CB 1.014 69.993 68.868 0.185 0.000 0.954 89 T HN 0.345 nan 8.240 nan 0.000 0.438 90 L N 3.898 125.360 121.223 0.399 0.000 2.280 90 L HA 0.538 4.877 4.340 -0.001 0.000 0.287 90 L C -0.425 176.666 176.870 0.368 0.000 1.023 90 L CA -0.039 54.958 54.840 0.262 0.000 0.819 90 L CB 1.174 43.273 42.059 0.067 0.000 1.212 90 L HN 0.604 nan 8.230 nan 0.000 0.420 91 Q N 2.816 122.815 119.800 0.330 0.000 2.306 91 Q HA 0.805 5.144 4.340 -0.001 0.000 0.265 91 Q C -0.592 175.673 176.000 0.442 0.000 1.022 91 Q CA -0.777 55.228 55.803 0.337 0.000 0.853 91 Q CB 2.237 31.085 28.738 0.182 0.000 1.327 91 Q HN 0.872 nan 8.270 nan 0.000 0.449 92 G N 1.091 110.118 108.800 0.377 0.000 2.591 92 G HA2 0.601 4.560 3.960 -0.001 0.000 0.306 92 G HA3 0.601 4.560 3.960 -0.001 0.000 0.306 92 G C -1.925 172.937 174.900 -0.065 0.000 1.334 92 G CA -0.410 44.765 45.100 0.125 0.000 0.981 92 G HN 0.402 nan 8.290 nan 0.000 0.491 93 L N 2.122 123.207 121.223 -0.230 0.000 2.366 93 L HA 0.605 4.944 4.340 -0.001 0.000 0.266 93 L C -1.233 175.586 176.870 -0.085 0.000 1.010 93 L CA -0.512 54.233 54.840 -0.159 0.000 0.879 93 L CB 1.130 43.079 42.059 -0.183 0.000 1.228 93 L HN 0.316 nan 8.230 nan 0.000 0.439 94 L N 3.810 125.079 121.223 0.077 0.000 2.329 94 L HA 1.021 5.361 4.340 -0.001 0.000 0.279 94 L C 0.481 177.583 176.870 0.386 0.000 1.014 94 L CA -0.220 54.747 54.840 0.211 0.000 0.814 94 L CB 1.652 43.856 42.059 0.241 0.000 1.257 94 L HN 0.603 nan 8.230 nan 0.000 0.424 95 G N 0.781 109.767 108.800 0.310 0.000 2.317 95 G HA2 0.514 4.474 3.960 -0.001 0.000 0.293 95 G HA3 0.514 4.474 3.960 -0.001 0.000 0.293 95 G C -1.621 173.376 174.900 0.161 0.000 1.287 95 G CA -0.050 45.216 45.100 0.278 0.000 0.850 95 G HN 0.974 nan 8.290 nan 0.000 0.515 96 c N -1.187 117.483 118.600 0.117 0.000 3.288 96 c HA 1.003 5.572 4.570 -0.001 0.000 0.318 96 c C -0.923 173.202 174.090 0.058 0.000 1.356 96 c CA -0.703 55.672 56.329 0.076 0.000 1.359 96 c CB 1.102 43.645 42.510 0.054 0.000 1.688 96 c HN 1.400 nan 8.230 nan 0.000 0.467 97 E N 1.049 121.275 120.200 0.044 0.000 2.366 97 E HA 0.657 5.006 4.350 -0.001 0.000 0.278 97 E C -1.689 174.926 176.600 0.025 0.000 0.923 97 E CA -0.844 55.577 56.400 0.034 0.000 0.761 97 E CB 1.380 31.102 29.700 0.036 0.000 1.231 97 E HN 0.687 nan 8.360 nan 0.000 0.443 98 L N 2.267 123.501 121.223 0.019 0.000 2.360 98 L HA 0.462 4.801 4.340 -0.001 0.000 0.276 98 L C 0.692 177.570 176.870 0.012 0.000 1.121 98 L CA 0.009 54.857 54.840 0.012 0.000 0.845 98 L CB 0.693 42.756 42.059 0.006 0.000 1.143 98 L HN 0.766 nan 8.230 nan 0.000 0.452 99 G N 2.995 111.801 108.800 0.011 0.000 2.491 99 G HA2 0.444 4.404 3.960 -0.001 0.000 0.327 99 G HA3 0.444 4.404 3.960 -0.001 0.000 0.327 99 G C -1.973 172.930 174.900 0.006 0.000 1.189 99 G CA -1.089 44.017 45.100 0.009 0.000 0.956 99 G HN 0.419 nan 8.290 nan 0.000 0.491 100 P HA -0.100 nan 4.420 nan 0.000 0.216 100 P C 0.329 177.631 177.300 0.003 0.000 1.167 100 P CA 1.117 64.219 63.100 0.003 0.000 0.914 100 P CB 0.218 31.919 31.700 0.003 0.000 0.793 101 D N -1.329 119.073 120.400 0.003 0.000 2.943 101 D HA 0.240 4.879 4.640 -0.001 0.000 0.249 101 D C 1.256 177.557 176.300 0.002 0.000 1.231 101 D CA 0.816 54.817 54.000 0.002 0.000 0.979 101 D CB -1.111 39.690 40.800 0.002 0.000 1.053 101 D HN 0.232 nan 8.370 nan 0.000 0.504 102 N N -0.256 118.445 118.700 0.001 0.000 2.631 102 N HA -0.282 4.457 4.740 -0.001 0.000 0.218 102 N C 1.106 176.617 175.510 0.002 0.000 0.972 102 N CA 2.085 55.134 53.050 -0.000 0.000 1.918 102 N CB -2.016 36.471 38.487 -0.000 0.000 0.895 102 N HN 0.494 nan 8.380 nan 0.000 0.540 103 T N -1.068 113.490 114.554 0.006 0.000 2.791 103 T HA 0.469 4.818 4.350 -0.001 0.000 0.323 103 T C 0.587 175.294 174.700 0.012 0.000 1.082 103 T CA 0.627 62.733 62.100 0.010 0.000 1.084 103 T CB 0.988 69.862 68.868 0.010 0.000 0.992 103 T HN 2.056 nan 8.240 nan 0.000 0.547 104 S N -0.213 115.498 115.700 0.017 0.000 2.568 104 S HA 0.655 5.125 4.470 -0.001 0.000 0.302 104 S C -0.776 173.840 174.600 0.027 0.000 1.082 104 S CA -1.004 57.208 58.200 0.021 0.000 1.009 104 S CB 1.550 64.764 63.200 0.023 0.000 1.069 104 S HN 0.738 nan 8.310 nan 0.000 0.500 105 V N 3.225 123.157 119.914 0.031 0.000 2.357 105 V HA 0.493 4.613 4.120 -0.001 0.000 0.284 105 V C -2.367 173.756 176.094 0.049 0.000 1.018 105 V CA -1.759 60.562 62.300 0.035 0.000 0.841 105 V CB 0.970 32.809 31.823 0.027 0.000 0.991 105 V HN 0.807 nan 8.190 nan 0.000 0.437 106 P HA 0.522 nan 4.420 nan 0.000 0.278 106 P C -0.624 176.728 177.300 0.087 0.000 1.258 106 P CA -0.403 62.750 63.100 0.088 0.000 0.811 106 P CB 0.806 32.572 31.700 0.110 0.000 1.063 107 T N 0.183 114.801 114.554 0.107 0.000 3.050 107 T HA 0.637 4.986 4.350 -0.001 0.000 0.310 107 T C -1.027 173.732 174.700 0.099 0.000 0.978 107 T CA -0.363 61.789 62.100 0.086 0.000 1.013 107 T CB 0.982 69.889 68.868 0.065 0.000 1.000 107 T HN 0.393 nan 8.240 nan 0.000 0.447 108 A N 3.894 126.778 122.820 0.105 0.000 2.545 108 A HA 0.704 5.024 4.320 -0.001 0.000 0.300 108 A C -0.358 177.254 177.584 0.046 0.000 1.252 108 A CA -0.771 51.330 52.037 0.106 0.000 0.753 108 A CB 0.596 19.795 19.000 0.332 0.000 1.144 108 A HN 0.640 nan 8.150 nan 0.000 0.457 109 K N 1.012 121.302 120.400 -0.183 0.000 2.375 109 K HA 0.787 5.106 4.320 -0.001 0.000 0.249 109 K C -1.675 174.708 176.600 -0.361 0.000 0.942 109 K CA -0.410 55.810 56.287 -0.112 0.000 0.806 109 K CB 2.293 34.768 32.500 -0.041 0.000 1.227 109 K HN 0.504 nan 8.250 nan 0.000 0.430 110 F N 0.453 120.507 119.950 0.174 0.000 2.588 110 F HA 0.603 5.130 4.527 -0.001 0.000 0.310 110 F C -0.461 175.558 175.800 0.364 0.000 1.082 110 F CA -0.863 57.292 58.000 0.259 0.000 0.929 110 F CB 2.282 41.418 39.000 0.227 0.000 1.254 110 F HN 0.521 nan 8.300 nan 0.000 0.455 111 A N 2.495 125.624 122.820 0.515 0.000 2.414 111 A HA 0.827 5.147 4.320 -0.001 0.000 0.306 111 A C -2.129 175.449 177.584 -0.010 0.000 1.054 111 A CA -0.653 51.570 52.037 0.311 0.000 0.724 111 A CB 1.608 20.718 19.000 0.185 0.000 1.267 111 A HN 0.684 nan 8.150 nan 0.000 0.418 112 L N 2.100 123.075 121.223 -0.414 0.000 2.296 112 L HA 0.479 4.819 4.340 -0.001 0.000 0.286 112 L C 0.043 176.881 176.870 -0.054 0.000 1.023 112 L CA 0.118 54.673 54.840 -0.476 0.000 0.812 112 L CB 0.680 42.095 42.059 -1.073 0.000 1.223 112 L HN 0.750 nan 8.230 nan 0.000 0.421 113 N N 4.344 123.071 118.700 0.045 0.000 2.707 113 N HA -0.228 4.511 4.740 -0.001 0.000 0.253 113 N C 0.990 176.553 175.510 0.088 0.000 0.998 113 N CA 1.248 54.347 53.050 0.081 0.000 0.751 113 N CB -1.102 37.422 38.487 0.062 0.000 0.920 113 N HN 1.139 nan 8.380 nan 0.000 0.539 114 G N -1.101 107.757 108.800 0.097 0.000 2.184 114 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.264 114 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.264 114 G C -0.261 174.713 174.900 0.123 0.000 0.975 114 G CA 0.679 45.842 45.100 0.106 0.000 0.642 114 G HN 0.589 nan 8.290 nan 0.000 0.536 115 E N 0.398 120.691 120.200 0.157 0.000 2.165 115 E HA 0.420 4.770 4.350 -0.001 0.000 0.266 115 E C -0.153 176.556 176.600 0.181 0.000 0.889 115 E CA -0.701 55.829 56.400 0.217 0.000 0.756 115 E CB 1.664 31.608 29.700 0.407 0.000 1.131 115 E HN 0.406 nan 8.360 nan 0.000 0.411 116 E N 2.338 122.612 120.200 0.123 0.000 2.465 116 E HA -0.032 4.318 4.350 -0.001 0.000 0.260 116 E C -0.352 176.251 176.600 0.005 0.000 0.980 116 E CA 0.354 56.823 56.400 0.115 0.000 0.927 116 E CB 0.329 30.064 29.700 0.059 0.000 0.934 116 E HN 0.546 nan 8.360 nan 0.000 0.459 117 F N 3.150 122.967 119.950 -0.222 0.000 2.897 117 F HA 0.397 4.923 4.527 -0.001 0.000 0.377 117 F C -0.550 175.109 175.800 -0.235 0.000 0.917 117 F CA -0.459 57.273 58.000 -0.448 0.000 1.079 117 F CB 0.249 39.024 39.000 -0.374 0.000 1.068 117 F HN 0.280 nan 8.300 nan 0.000 0.581 118 M N 2.051 121.366 119.600 -0.475 0.000 2.593 118 M HA 0.363 4.842 4.480 -0.001 0.000 0.290 118 M C -1.420 174.938 176.300 0.096 0.000 1.244 118 M CA -0.788 54.244 55.300 -0.447 0.000 0.857 118 M CB 2.656 34.726 32.600 -0.883 0.000 1.738 118 M HN 0.280 nan 8.290 nan 0.000 0.461 119 N N 0.442 119.244 118.700 0.170 0.000 2.647 119 N HA 0.439 5.178 4.740 -0.001 0.000 0.266 119 N C -2.149 173.621 175.510 0.433 0.000 1.373 119 N CA -0.549 52.705 53.050 0.339 0.000 0.807 119 N CB 1.860 40.428 38.487 0.136 0.000 1.513 119 N HN 0.533 nan 8.380 nan 0.000 0.505 120 F N 0.934 121.046 119.950 0.270 0.000 2.361 120 F HA 0.289 4.815 4.527 -0.001 0.000 0.364 120 F C -0.103 175.666 175.800 -0.051 0.000 1.117 120 F CA -0.914 57.108 58.000 0.035 0.000 1.071 120 F CB 0.722 39.764 39.000 0.070 0.000 1.188 120 F HN 0.411 nan 8.300 nan 0.000 0.464 121 D N 6.252 126.278 120.400 -0.624 0.000 2.383 121 D HA 0.075 4.714 4.640 -0.001 0.000 0.245 121 D C 1.028 176.880 176.300 -0.747 0.000 1.263 121 D CA 0.256 53.953 54.000 -0.505 0.000 0.936 121 D CB 0.580 41.157 40.800 -0.373 0.000 1.053 121 D HN 0.644 nan 8.370 nan 0.000 0.507 122 L N 3.705 124.670 121.223 -0.431 0.000 2.275 122 L HA -0.148 4.191 4.340 -0.001 0.000 0.215 122 L C 2.784 179.531 176.870 -0.206 0.000 1.119 122 L CA 1.708 56.388 54.840 -0.267 0.000 0.790 122 L CB -0.480 41.581 42.059 0.004 0.000 0.919 122 L HN 0.420 nan 8.230 nan 0.000 0.443 123 K N 0.316 120.602 120.400 -0.190 0.000 2.026 123 K HA -0.176 4.143 4.320 -0.001 0.000 0.208 123 K C 1.825 178.335 176.600 -0.151 0.000 1.048 123 K CA 1.868 58.074 56.287 -0.134 0.000 0.929 123 K CB -0.758 31.676 32.500 -0.110 0.000 0.713 123 K HN 0.714 nan 8.250 nan 0.000 0.439 124 Q N -2.215 117.455 119.800 -0.218 0.000 2.217 124 Q HA 0.318 4.657 4.340 -0.001 0.000 0.217 124 Q C 0.870 176.716 176.000 -0.258 0.000 0.844 124 Q CA 0.244 55.931 55.803 -0.194 0.000 0.957 124 Q CB 0.440 29.081 28.738 -0.161 0.000 1.127 124 Q HN 0.621 nan 8.270 nan 0.000 0.503 125 G N 1.418 109.962 108.800 -0.426 0.000 2.298 125 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.287 125 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.287 125 G C -0.235 174.293 174.900 -0.621 0.000 1.075 125 G CA 0.674 45.463 45.100 -0.519 0.000 0.960 125 G HN 0.373 nan 8.290 nan 0.000 0.502 126 T N -0.173 113.868 114.554 -0.855 0.000 2.900 126 T HA 0.593 4.943 4.350 -0.001 0.000 0.295 126 T C -0.218 174.155 174.700 -0.544 0.000 1.044 126 T CA -0.708 61.090 62.100 -0.502 0.000 0.995 126 T CB 1.546 70.269 68.868 -0.241 0.000 1.072 126 T HN 0.310 nan 8.240 nan 0.000 0.473 127 W N 1.474 122.779 121.300 0.009 0.000 2.351 127 W HA 0.597 5.256 4.660 -0.001 0.000 0.311 127 W C 0.526 176.971 176.519 -0.123 0.000 1.168 127 W CA -0.648 56.701 57.345 0.007 0.000 1.200 127 W CB 1.506 30.966 29.460 0.000 0.000 1.221 127 W HN 0.881 nan 8.180 nan 0.000 0.519 128 G N 0.608 109.433 108.800 0.042 0.000 2.591 128 G HA2 0.730 4.690 3.960 -0.001 0.000 0.306 128 G HA3 0.730 4.690 3.960 -0.001 0.000 0.306 128 G C -0.911 173.904 174.900 -0.143 0.000 1.334 128 G CA -0.527 44.536 45.100 -0.062 0.000 0.981 128 G HN 0.650 nan 8.290 nan 0.000 0.491 129 G N 0.344 109.047 108.800 -0.162 0.000 2.368 129 G HA2 0.477 4.436 3.960 -0.001 0.000 0.293 129 G HA3 0.477 4.436 3.960 -0.001 0.000 0.293 129 G C -0.310 174.506 174.900 -0.141 0.000 1.467 129 G CA 0.351 45.317 45.100 -0.223 0.000 0.804 129 G HN 0.708 nan 8.290 nan 0.000 0.535 130 D N -1.975 118.342 120.400 -0.138 0.000 2.423 130 D HA 0.101 4.741 4.640 -0.001 0.000 0.212 130 D C 0.273 176.670 176.300 0.162 0.000 1.060 130 D CA -0.072 53.922 54.000 -0.009 0.000 0.872 130 D CB 0.211 41.009 40.800 -0.003 0.000 1.012 130 D HN 0.318 nan 8.370 nan 0.000 0.503 131 W N 1.588 122.908 121.300 0.033 0.000 2.158 131 W HA 0.249 4.908 4.660 -0.001 0.000 0.339 131 W C -1.612 174.925 176.519 0.029 0.000 1.294 131 W CA -2.366 55.014 57.345 0.058 0.000 1.231 131 W CB -0.196 29.343 29.460 0.132 0.000 1.143 131 W HN -0.043 nan 8.180 nan 0.000 0.571 132 P HA -0.245 nan 4.420 nan 0.000 0.216 132 P C 1.427 178.782 177.300 0.092 0.000 1.150 132 P CA 2.365 65.531 63.100 0.110 0.000 0.843 132 P CB 0.229 31.967 31.700 0.062 0.000 0.787 133 E N -0.241 120.050 120.200 0.151 0.000 2.208 133 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 133 E C 1.942 178.624 176.600 0.137 0.000 0.988 133 E CA 1.334 57.802 56.400 0.113 0.000 0.828 133 E CB -1.110 28.653 29.700 0.105 0.000 0.763 133 E HN 0.182 nan 8.360 nan 0.000 0.478 134 A N 1.987 124.932 122.820 0.208 0.000 1.898 134 A HA -0.035 4.284 4.320 -0.001 0.000 0.216 134 A C 2.424 179.878 177.584 -0.217 0.000 1.181 134 A CA 0.892 52.845 52.037 -0.141 0.000 0.620 134 A CB -0.655 18.198 19.000 -0.245 0.000 0.819 134 A HN 0.184 nan 8.150 nan 0.000 0.442 135 L N -0.826 120.342 121.223 -0.091 0.000 2.093 135 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 135 L C 3.085 179.885 176.870 -0.117 0.000 1.085 135 L CA 0.909 55.696 54.840 -0.090 0.000 0.755 135 L CB -0.591 41.449 42.059 -0.032 0.000 0.904 135 L HN 0.425 nan 8.230 nan 0.000 0.435 136 A N 0.643 123.397 122.820 -0.110 0.000 1.858 136 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 136 A C 2.224 179.660 177.584 -0.246 0.000 1.190 136 A CA 1.660 53.617 52.037 -0.134 0.000 0.617 136 A CB -0.729 18.209 19.000 -0.102 0.000 0.827 136 A HN 0.320 nan 8.150 nan 0.000 0.443 137 I N -0.574 119.775 120.570 -0.368 0.000 2.226 137 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 137 I C 2.850 178.448 176.117 -0.866 0.000 1.100 137 I CA 1.488 62.362 61.300 -0.710 0.000 1.374 137 I CB -0.235 37.241 38.000 -0.874 0.000 1.057 137 I HN 0.433 nan 8.210 nan 0.000 0.413 138 S N 0.170 115.519 115.700 -0.584 0.000 2.359 138 S HA -0.301 4.168 4.470 -0.001 0.000 0.224 138 S C 2.086 176.613 174.600 -0.122 0.000 1.035 138 S CA 1.865 59.869 58.200 -0.327 0.000 1.018 138 S CB -0.257 62.875 63.200 -0.113 0.000 0.876 138 S HN 0.476 nan 8.310 nan 0.000 0.448 139 Q N 0.283 120.013 119.800 -0.117 0.000 2.084 139 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 139 Q C 2.433 178.414 176.000 -0.031 0.000 0.978 139 Q CA 1.401 57.181 55.803 -0.037 0.000 0.844 139 Q CB -0.189 28.521 28.738 -0.045 0.000 0.898 139 Q HN 0.547 nan 8.270 nan 0.000 0.426 140 R N -0.894 119.545 120.500 -0.102 0.000 2.115 140 R HA -0.148 4.191 4.340 -0.001 0.000 0.230 140 R C 1.632 177.964 176.300 0.054 0.000 1.111 140 R CA 1.453 57.526 56.100 -0.045 0.000 0.976 140 R CB -0.091 30.157 30.300 -0.087 0.000 0.870 140 R HN 0.360 nan 8.270 nan 0.000 0.445 141 W N 0.748 121.828 121.300 -0.367 0.000 2.476 141 W HA -0.002 4.657 4.660 -0.001 0.000 0.281 141 W C 2.082 178.480 176.519 -0.201 0.000 1.230 141 W CA 0.222 57.227 57.345 -0.566 0.000 1.287 141 W CB -0.415 28.216 29.460 -1.383 0.000 1.108 141 W HN 0.147 nan 8.180 nan 0.000 0.567 142 Q N -0.175 119.775 119.800 0.251 0.000 2.123 142 Q HA -0.144 4.195 4.340 -0.001 0.000 0.199 142 Q C 2.442 178.550 176.000 0.181 0.000 0.966 142 Q CA 2.162 58.174 55.803 0.349 0.000 0.845 142 Q CB -0.874 28.033 28.738 0.282 0.000 0.907 142 Q HN 0.572 nan 8.270 nan 0.000 0.439 143 Q N 0.967 120.830 119.800 0.105 0.000 2.119 143 Q HA -0.091 4.248 4.340 -0.001 0.000 0.201 143 Q C 1.029 177.058 176.000 0.048 0.000 0.972 143 Q CA 0.869 56.708 55.803 0.061 0.000 0.847 143 Q CB -0.530 28.228 28.738 0.033 0.000 0.903 143 Q HN 0.380 nan 8.270 nan 0.000 0.433 144 Q N 1.658 121.482 119.800 0.041 0.000 2.274 144 Q HA 0.184 4.523 4.340 -0.001 0.000 0.280 144 Q C -0.988 175.028 176.000 0.027 0.000 1.047 144 Q CA -0.058 55.750 55.803 0.008 0.000 0.907 144 Q CB 0.520 29.230 28.738 -0.046 0.000 1.171 144 Q HN 0.629 nan 8.270 nan 0.000 0.381 145 D N 0.966 121.373 120.400 0.011 0.000 2.414 145 D HA 0.008 4.647 4.640 -0.001 0.000 0.242 145 D C 0.294 176.599 176.300 0.010 0.000 1.129 145 D CA 0.414 54.424 54.000 0.016 0.000 0.885 145 D CB 0.520 41.323 40.800 0.005 0.000 1.198 145 D HN 0.388 nan 8.370 nan 0.000 0.437 146 K N 1.023 121.436 120.400 0.023 0.000 3.596 146 K HA -0.284 4.036 4.320 -0.001 0.000 0.295 146 K C 1.578 178.193 176.600 0.025 0.000 1.230 146 K CA 1.204 57.500 56.287 0.015 0.000 1.029 146 K CB -2.243 30.253 32.500 -0.008 0.000 1.303 146 K HN 0.617 nan 8.250 nan 0.000 0.442 147 A N 0.495 123.340 122.820 0.042 0.000 1.892 147 A HA 0.068 4.387 4.320 -0.001 0.000 0.218 147 A C 2.519 180.212 177.584 0.182 0.000 1.188 147 A CA 2.835 54.905 52.037 0.056 0.000 0.631 147 A CB -1.059 17.957 19.000 0.026 0.000 0.822 147 A HN 1.249 nan 8.150 nan 0.000 0.447 148 A N -0.433 122.546 122.820 0.265 0.000 1.930 148 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 148 A C 1.924 179.539 177.584 0.053 0.000 1.175 148 A CA 1.944 54.065 52.037 0.140 0.000 0.627 148 A CB -0.628 18.439 19.000 0.111 0.000 0.815 148 A HN 0.551 nan 8.150 nan 0.000 0.443 149 N N -0.276 118.456 118.700 0.053 0.000 2.270 149 N HA -0.053 4.686 4.740 -0.001 0.000 0.181 149 N C 1.595 177.112 175.510 0.010 0.000 1.016 149 N CA 1.179 54.249 53.050 0.033 0.000 0.870 149 N CB -0.149 38.353 38.487 0.025 0.000 0.979 149 N HN 0.527 nan 8.380 nan 0.000 0.431 150 K N 0.271 120.665 120.400 -0.009 0.000 2.155 150 K HA 0.002 4.321 4.320 -0.001 0.000 0.203 150 K C 1.394 177.970 176.600 -0.039 0.000 1.052 150 K CA 0.655 56.926 56.287 -0.026 0.000 0.948 150 K CB 0.119 32.582 32.500 -0.061 0.000 0.728 150 K HN 0.211 nan 8.250 nan 0.000 0.448 151 E N 0.813 120.936 120.200 -0.128 0.000 2.106 151 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 151 E C 2.445 178.942 176.600 -0.171 0.000 0.984 151 E CA 1.188 57.418 56.400 -0.283 0.000 0.806 151 E CB -0.252 28.998 29.700 -0.749 0.000 0.750 151 E HN 0.266 nan 8.360 nan 0.000 0.458 152 L N 0.529 121.717 121.223 -0.057 0.000 1.988 152 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 152 L C 2.736 179.652 176.870 0.077 0.000 1.071 152 L CA 2.611 57.506 54.840 0.092 0.000 0.744 152 L CB -1.953 40.178 42.059 0.120 0.000 0.893 152 L HN 0.136 nan 8.230 nan 0.000 0.433 153 T N -0.868 113.719 114.554 0.056 0.000 2.699 153 T HA -0.235 4.114 4.350 -0.001 0.000 0.268 153 T C 1.826 176.563 174.700 0.062 0.000 1.036 153 T CA 1.886 64.012 62.100 0.044 0.000 1.147 153 T CB -0.573 68.310 68.868 0.025 0.000 0.862 153 T HN 0.604 nan 8.240 nan 0.000 0.446 154 F N 1.090 121.002 119.950 -0.063 0.000 2.095 154 F HA -0.049 4.478 4.527 -0.001 0.000 0.298 154 F C 1.869 177.660 175.800 -0.015 0.000 1.104 154 F CA 1.336 59.294 58.000 -0.069 0.000 1.232 154 F CB -0.142 38.782 39.000 -0.126 0.000 0.987 154 F HN 0.062 nan 8.300 nan 0.000 0.475 155 L N -0.847 120.443 121.223 0.112 0.000 2.249 155 L HA -0.045 4.295 4.340 -0.001 0.000 0.207 155 L C 1.974 178.867 176.870 0.038 0.000 1.090 155 L CA 0.549 55.436 54.840 0.079 0.000 0.802 155 L CB -0.284 41.881 42.059 0.176 0.000 0.947 155 L HN 0.168 nan 8.230 nan 0.000 0.453 156 L N -2.059 119.191 121.223 0.046 0.000 2.408 156 L HA 0.084 4.424 4.340 -0.001 0.000 0.215 156 L C 2.368 179.254 176.870 0.027 0.000 1.081 156 L CA 0.512 55.377 54.840 0.042 0.000 0.840 156 L CB -0.208 41.884 42.059 0.054 0.000 1.002 156 L HN 0.260 nan 8.230 nan 0.000 0.468 157 F N -0.277 119.680 119.950 0.011 0.000 2.389 157 F HA -0.013 4.513 4.527 -0.001 0.000 0.275 157 F C 2.768 178.575 175.800 0.011 0.000 1.009 157 F CA 0.704 58.713 58.000 0.015 0.000 1.187 157 F CB -1.044 37.952 39.000 -0.008 0.000 1.139 157 F HN 0.103 nan 8.300 nan 0.000 0.613 158 S N -0.531 115.135 115.700 -0.056 0.000 2.383 158 S HA -0.242 4.228 4.470 -0.001 0.000 0.227 158 S C 2.097 176.650 174.600 -0.079 0.000 1.026 158 S CA 1.294 59.449 58.200 -0.076 0.000 0.981 158 S CB -1.601 61.517 63.200 -0.137 0.000 0.818 158 S HN 0.841 nan 8.310 nan 0.000 0.472 159 c N 3.287 121.772 118.600 -0.191 0.000 2.413 159 c HA 0.064 4.633 4.570 -0.001 0.000 0.278 159 c C -0.547 173.536 174.090 -0.012 0.000 1.224 159 c CA 1.283 57.531 56.329 -0.136 0.000 1.732 159 c CB -1.597 40.812 42.510 -0.168 0.000 2.050 159 c HN 0.419 nan 8.230 nan 0.000 0.463 160 P HA -0.127 nan 4.420 nan 0.000 0.219 160 P C 1.489 178.798 177.300 0.014 0.000 1.146 160 P CA 1.486 64.595 63.100 0.016 0.000 0.808 160 P CB -0.443 31.270 31.700 0.023 0.000 0.779 161 H N -0.263 118.793 119.070 -0.024 0.000 2.363 161 H HA 0.072 4.627 4.556 -0.001 0.000 0.301 161 H C 2.038 177.351 175.328 -0.026 0.000 1.074 161 H CA 1.248 57.288 56.048 -0.012 0.000 1.354 161 H CB 0.226 29.991 29.762 0.006 0.000 1.397 161 H HN 0.028 nan 8.280 nan 0.000 0.516 162 R N -0.008 120.560 120.500 0.114 0.000 2.081 162 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 162 R C 2.420 178.681 176.300 -0.065 0.000 1.131 162 R CA 0.980 57.112 56.100 0.053 0.000 0.960 162 R CB -0.337 30.065 30.300 0.169 0.000 0.856 162 R HN 0.150 nan 8.270 nan 0.000 0.436 163 L N 1.316 122.531 121.223 -0.013 0.000 2.017 163 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 163 L C 2.828 179.668 176.870 -0.050 0.000 1.073 163 L CA 2.434 57.261 54.840 -0.021 0.000 0.745 163 L CB -0.709 41.342 42.059 -0.013 0.000 0.894 163 L HN 0.081 nan 8.230 nan 0.000 0.432 164 R N -0.214 120.234 120.500 -0.087 0.000 2.096 164 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 164 R C 2.100 178.322 176.300 -0.130 0.000 1.127 164 R CA 1.783 57.817 56.100 -0.109 0.000 0.968 164 R CB -1.504 28.694 30.300 -0.171 0.000 0.861 164 R HN 0.679 nan 8.270 nan 0.000 0.440 165 E N -0.550 119.532 120.200 -0.197 0.000 2.106 165 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 165 E C 1.992 178.423 176.600 -0.282 0.000 0.984 165 E CA 1.038 57.280 56.400 -0.264 0.000 0.806 165 E CB -0.036 29.453 29.700 -0.351 0.000 0.750 165 E HN 0.702 nan 8.360 nan 0.000 0.458 166 H N -0.213 118.750 119.070 -0.179 0.000 2.428 166 H HA -0.050 4.505 4.556 -0.001 0.000 0.296 166 H C 2.061 177.408 175.328 0.031 0.000 1.062 166 H CA 0.733 56.699 56.048 -0.136 0.000 1.350 166 H CB 0.064 29.589 29.762 -0.395 0.000 1.403 166 H HN 0.097 nan 8.280 nan 0.000 0.533 167 L N 1.089 122.371 121.223 0.099 0.000 2.201 167 L HA -0.092 4.248 4.340 -0.001 0.000 0.212 167 L C 2.153 179.065 176.870 0.069 0.000 1.105 167 L CA 1.395 56.292 54.840 0.096 0.000 0.775 167 L CB -0.225 41.863 42.059 0.049 0.000 0.913 167 L HN 0.223 nan 8.230 nan 0.000 0.440 168 E N -1.111 119.104 120.200 0.025 0.000 2.075 168 E HA -0.049 4.301 4.350 -0.001 0.000 0.190 168 E C 2.017 178.629 176.600 0.020 0.000 0.969 168 E CA 0.477 56.881 56.400 0.008 0.000 0.815 168 E CB 0.086 29.769 29.700 -0.029 0.000 0.776 168 E HN 0.403 nan 8.360 nan 0.000 0.457 169 R N -0.301 120.213 120.500 0.024 0.000 2.297 169 R HA 0.108 4.448 4.340 -0.001 0.000 0.197 169 R C 1.134 177.493 176.300 0.098 0.000 0.943 169 R CA 0.623 56.743 56.100 0.034 0.000 1.038 169 R CB 0.695 30.984 30.300 -0.017 0.000 0.957 169 R HN 0.010 nan 8.270 nan 0.000 0.484 170 G N 0.079 108.985 108.800 0.176 0.000 4.867 170 G HA2 0.024 3.983 3.960 -0.001 0.000 0.258 170 G HA3 0.024 3.983 3.960 -0.001 0.000 0.258 170 G C 0.562 175.552 174.900 0.150 0.000 0.999 170 G CA -0.464 44.731 45.100 0.157 0.000 0.797 170 G HN -0.061 nan 8.290 nan 0.000 0.505 171 R N 0.706 121.274 120.500 0.113 0.000 2.096 171 R HA -0.111 4.228 4.340 -0.001 0.000 0.240 171 R C 2.548 178.904 176.300 0.093 0.000 1.139 171 R CA 2.081 58.247 56.100 0.110 0.000 0.952 171 R CB -0.670 29.674 30.300 0.072 0.000 0.854 171 R HN 0.376 nan 8.270 nan 0.000 0.436 172 G N 0.331 109.151 108.800 0.034 0.000 2.442 172 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.219 172 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.219 172 G C 1.189 176.096 174.900 0.012 0.000 1.141 172 G CA 1.097 46.208 45.100 0.019 0.000 0.763 172 G HN 0.496 nan 8.290 nan 0.000 0.554 173 N N -0.152 118.490 118.700 -0.098 0.000 2.166 173 N HA -0.052 4.687 4.740 -0.001 0.000 0.186 173 N C 1.862 177.466 175.510 0.157 0.000 1.019 173 N CA 0.529 53.471 53.050 -0.179 0.000 0.856 173 N CB -0.058 37.990 38.487 -0.731 0.000 0.993 173 N HN 0.108 nan 8.380 nan 0.000 0.426 174 L N 1.374 122.760 121.223 0.272 0.000 2.109 174 L HA -0.019 4.321 4.340 -0.001 0.000 0.207 174 L C 1.856 178.953 176.870 0.379 0.000 1.086 174 L CA 1.511 56.583 54.840 0.386 0.000 0.760 174 L CB -1.025 41.233 42.059 0.331 0.000 0.910 174 L HN 0.223 nan 8.230 nan 0.000 0.437 175 E N -1.610 118.760 120.200 0.282 0.000 2.427 175 E HA -0.181 4.168 4.350 -0.001 0.000 0.196 175 E C 0.071 176.870 176.600 0.332 0.000 1.028 175 E CA -0.396 56.153 56.400 0.248 0.000 0.864 175 E CB -0.012 29.787 29.700 0.164 0.000 0.813 175 E HN 0.312 nan 8.360 nan 0.000 0.514 176 W N 3.201 124.602 121.300 0.169 0.000 2.589 176 W HA -0.146 4.513 4.660 -0.001 0.000 0.350 176 W C -0.475 176.240 176.519 0.327 0.000 1.201 176 W CA 0.141 57.591 57.345 0.175 0.000 1.225 176 W CB -0.113 29.370 29.460 0.037 0.000 1.226 176 W HN -0.310 nan 8.180 nan 0.000 0.578 177 K N 5.011 125.591 120.400 0.300 0.000 2.323 177 K HA 0.269 4.589 4.320 -0.001 0.000 0.259 177 K C -0.778 175.912 176.600 0.151 0.000 0.947 177 K CA -0.573 55.794 56.287 0.134 0.000 0.819 177 K CB 1.551 34.122 32.500 0.119 0.000 1.109 177 K HN 0.425 nan 8.250 nan 0.000 0.429 178 E N 4.995 125.260 120.200 0.109 0.000 2.244 178 E HA 0.295 4.644 4.350 -0.001 0.000 0.260 178 E C -2.575 174.157 176.600 0.219 0.000 0.884 178 E CA -2.502 54.009 56.400 0.184 0.000 0.777 178 E CB 1.374 31.161 29.700 0.146 0.000 1.197 178 E HN 0.268 nan 8.360 nan 0.000 0.416 179 P HA 0.150 nan 4.420 nan 0.000 0.272 179 P C -2.619 174.666 177.300 -0.026 0.000 1.223 179 P CA -1.335 61.793 63.100 0.047 0.000 0.784 179 P CB 0.284 32.037 31.700 0.088 0.000 0.923 180 P HA 0.131 nan 4.420 nan 0.000 0.282 180 P C -0.400 176.936 177.300 0.061 0.000 1.249 180 P CA -0.248 62.857 63.100 0.009 0.000 0.806 180 P CB 0.555 32.140 31.700 -0.192 0.000 0.984 181 S N 2.989 118.788 115.700 0.164 0.000 2.422 181 S HA 0.323 4.792 4.470 -0.001 0.000 0.283 181 S C 0.398 175.118 174.600 0.199 0.000 1.163 181 S CA -0.325 57.962 58.200 0.145 0.000 1.054 181 S CB -0.397 62.876 63.200 0.122 0.000 0.967 181 S HN 0.290 nan 8.310 nan 0.000 0.499 182 M N 3.352 123.011 119.600 0.099 0.000 2.314 182 M HA 0.517 4.996 4.480 -0.001 0.000 0.342 182 M C 0.095 176.456 176.300 0.102 0.000 1.171 182 M CA -0.247 55.102 55.300 0.083 0.000 1.098 182 M CB 0.974 33.574 32.600 -0.000 0.000 1.559 182 M HN 0.494 nan 8.290 nan 0.000 0.459 183 R N 1.366 121.943 120.500 0.130 0.000 2.740 183 R HA 0.771 5.111 4.340 -0.001 0.000 0.273 183 R C -2.077 174.273 176.300 0.082 0.000 0.998 183 R CA -0.654 55.517 56.100 0.117 0.000 0.900 183 R CB 1.922 32.342 30.300 0.200 0.000 1.223 183 R HN 0.596 nan 8.270 nan 0.000 0.466 184 L N 1.682 122.941 121.223 0.060 0.000 2.457 184 L HA 0.702 5.042 4.340 -0.001 0.000 0.266 184 L C -1.057 175.844 176.870 0.052 0.000 0.979 184 L CA 0.046 54.916 54.840 0.050 0.000 0.857 184 L CB 1.287 43.360 42.059 0.024 0.000 1.213 184 L HN 0.728 nan 8.230 nan 0.000 0.418 185 K N 3.256 123.697 120.400 0.067 0.000 2.156 185 K HA 1.003 5.322 4.320 -0.001 0.000 0.250 185 K C -0.722 175.903 176.600 0.042 0.000 0.955 185 K CA -0.172 56.148 56.287 0.055 0.000 0.855 185 K CB 1.867 34.410 32.500 0.070 0.000 1.101 185 K HN 0.908 nan 8.250 nan 0.000 0.434 186 A N 0.154 122.990 122.820 0.026 0.000 2.343 186 A HA 0.923 5.243 4.320 -0.001 0.000 0.316 186 A C 0.012 177.607 177.584 0.018 0.000 1.104 186 A CA -0.163 51.881 52.037 0.012 0.000 0.768 186 A CB 1.005 20.003 19.000 -0.004 0.000 1.213 186 A HN 1.752 nan 8.150 nan 0.000 0.456 187 R N 2.503 123.008 120.500 0.009 0.000 2.651 187 R HA 0.873 5.213 4.340 -0.001 0.000 0.278 187 R C -3.500 172.800 176.300 0.000 0.000 1.010 187 R CA -1.718 54.388 56.100 0.011 0.000 0.896 187 R CB 0.855 31.165 30.300 0.016 0.000 1.211 187 R HN 0.648 nan 8.270 nan 0.000 0.456 188 P HA 0.407 nan 4.420 nan 0.000 0.291 188 P C 0.068 177.366 177.300 -0.004 0.000 1.340 188 P CA 0.321 63.420 63.100 -0.001 0.000 0.799 188 P CB 1.465 33.169 31.700 0.006 0.000 0.917 189 S N 2.818 118.510 115.700 -0.012 0.000 2.380 189 S HA 0.451 4.921 4.470 -0.001 0.000 0.168 189 S C 1.157 175.751 174.600 -0.009 0.000 1.296 189 S CA 0.340 58.533 58.200 -0.012 0.000 2.072 189 S CB -1.147 62.040 63.200 -0.021 0.000 0.456 189 S HN 0.511 nan 8.310 nan 0.000 0.388 190 S N 2.980 118.673 115.700 -0.012 0.000 2.481 190 S HA 0.539 5.008 4.470 -0.001 0.000 0.282 190 S C -2.326 172.269 174.600 -0.008 0.000 1.243 190 S CA -1.349 56.846 58.200 -0.009 0.000 1.078 190 S CB -0.879 62.314 63.200 -0.011 0.000 0.916 190 S HN 0.313 nan 8.310 nan 0.000 0.495 191 P HA 0.152 nan 4.420 nan 0.000 0.261 191 P C 1.219 178.517 177.300 -0.002 0.000 1.158 191 P CA 1.855 64.954 63.100 -0.001 0.000 0.758 191 P CB 0.381 32.081 31.700 0.001 0.000 0.763 192 G N -0.228 108.572 108.800 -0.000 0.000 2.194 192 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.236 192 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.236 192 G C 0.018 174.915 174.900 -0.005 0.000 0.987 192 G CA -0.237 44.863 45.100 0.000 0.000 0.635 192 G HN 0.725 nan 8.290 nan 0.000 0.520 193 F N -0.169 119.773 119.950 -0.013 0.000 2.588 193 F HA 1.029 5.555 4.527 -0.001 0.000 0.310 193 F C 0.184 175.965 175.800 -0.032 0.000 1.082 193 F CA -0.222 57.762 58.000 -0.027 0.000 0.929 193 F CB 1.316 40.295 39.000 -0.035 0.000 1.254 193 F HN 1.389 nan 8.300 nan 0.000 0.455 194 S N 0.349 116.019 115.700 -0.051 0.000 2.568 194 S HA 0.846 5.315 4.470 -0.001 0.000 0.293 194 S C -0.995 173.551 174.600 -0.090 0.000 1.089 194 S CA -0.814 57.354 58.200 -0.053 0.000 0.945 194 S CB 1.616 64.794 63.200 -0.037 0.000 1.077 194 S HN 2.153 nan 8.310 nan 0.000 0.485 195 V N 3.381 123.253 119.914 -0.071 0.000 2.513 195 V HA 0.738 4.857 4.120 -0.001 0.000 0.299 195 V C -1.240 174.815 176.094 -0.064 0.000 1.035 195 V CA -0.731 61.515 62.300 -0.090 0.000 0.889 195 V CB 1.201 32.988 31.823 -0.059 0.000 0.988 195 V HN 0.782 nan 8.190 nan 0.000 0.440 196 L N 5.630 126.800 121.223 -0.089 0.000 2.296 196 L HA 0.582 4.921 4.340 -0.001 0.000 0.286 196 L C -0.133 176.809 176.870 0.120 0.000 1.023 196 L CA -0.309 54.541 54.840 0.017 0.000 0.812 196 L CB 2.051 44.138 42.059 0.047 0.000 1.223 196 L HN 0.557 nan 8.230 nan 0.000 0.421 197 T N 1.226 115.860 114.554 0.134 0.000 2.788 197 T HA 0.153 4.502 4.350 -0.001 0.000 0.296 197 T C -0.465 174.319 174.700 0.140 0.000 1.009 197 T CA -0.327 61.864 62.100 0.152 0.000 0.949 197 T CB 0.937 69.867 68.868 0.104 0.000 0.946 197 T HN 0.574 nan 8.240 nan 0.000 0.453 198 c N 4.753 123.434 118.600 0.135 0.000 2.281 198 c HA 0.581 5.150 4.570 -0.001 0.000 0.336 198 c C 0.504 174.570 174.090 -0.040 0.000 1.217 198 c CA -0.283 56.032 56.329 -0.023 0.000 1.730 198 c CB -1.756 40.592 42.510 -0.271 0.000 2.338 198 c HN 0.898 nan 8.230 nan 0.000 0.521 199 S N 3.835 119.524 115.700 -0.018 0.000 2.509 199 S HA 0.804 5.274 4.470 -0.001 0.000 0.297 199 S C -0.289 174.221 174.600 -0.149 0.000 1.118 199 S CA -0.497 57.632 58.200 -0.119 0.000 1.074 199 S CB 1.634 64.822 63.200 -0.019 0.000 1.038 199 S HN 1.038 nan 8.310 nan 0.000 0.498 200 A N 2.719 125.312 122.820 -0.379 0.000 2.363 200 A HA 0.730 5.049 4.320 -0.001 0.000 0.296 200 A C -1.066 176.393 177.584 -0.208 0.000 1.237 200 A CA -0.556 51.367 52.037 -0.188 0.000 0.773 200 A CB 0.016 18.876 19.000 -0.233 0.000 1.153 200 A HN 0.623 nan 8.150 nan 0.000 0.473 201 F N 1.560 121.547 119.950 0.061 0.000 2.408 201 F HA 0.464 4.990 4.527 -0.001 0.000 0.344 201 F C 1.133 177.051 175.800 0.197 0.000 1.112 201 F CA -0.019 58.075 58.000 0.156 0.000 1.096 201 F CB 1.705 40.793 39.000 0.147 0.000 1.129 201 F HN 0.640 nan 8.300 nan 0.000 0.486 202 S N 2.784 118.662 115.700 0.297 0.000 3.430 202 S HA -0.196 4.273 4.470 -0.001 0.000 0.442 202 S C -0.710 174.002 174.600 0.188 0.000 0.845 202 S CA 0.403 58.708 58.200 0.175 0.000 1.357 202 S CB -1.890 61.436 63.200 0.209 0.000 0.925 202 S HN 0.630 nan 8.310 nan 0.000 0.642 203 F N -0.334 119.662 119.950 0.078 0.000 2.603 203 F HA 0.914 5.441 4.527 -0.001 0.000 0.317 203 F C -0.776 175.104 175.800 0.132 0.000 1.066 203 F CA -1.536 56.445 58.000 -0.032 0.000 0.941 203 F CB 1.194 39.981 39.000 -0.354 0.000 1.291 203 F HN 0.157 nan 8.300 nan 0.000 0.472 204 Y N 2.153 122.516 120.300 0.104 0.000 2.480 204 Y HA 0.521 5.071 4.550 -0.001 0.000 0.329 204 Y C -2.956 172.964 175.900 0.032 0.000 1.127 204 Y CA -2.174 55.876 58.100 -0.084 0.000 1.037 204 Y CB 2.630 40.442 38.460 -1.080 0.000 1.320 204 Y HN 0.527 nan 8.280 nan 0.000 0.446 205 P HA 0.204 nan 4.420 nan 0.000 0.274 205 P C -2.456 174.728 177.300 -0.192 0.000 1.256 205 P CA -1.279 61.276 63.100 -0.909 0.000 0.795 205 P CB 0.840 32.150 31.700 -0.650 0.000 1.038 206 P HA -0.078 nan 4.420 nan 0.000 0.222 206 P C 0.079 177.367 177.300 -0.020 0.000 1.147 206 P CA 1.076 64.016 63.100 -0.268 0.000 0.790 206 P CB -0.027 31.092 31.700 -0.969 0.000 0.780 207 E N 0.654 120.763 120.200 -0.152 0.000 2.463 207 E HA 0.213 4.562 4.350 -0.001 0.000 0.248 207 E C -0.056 176.494 176.600 -0.082 0.000 1.106 207 E CA 0.616 56.926 56.400 -0.150 0.000 0.946 207 E CB -0.614 28.978 29.700 -0.179 0.000 0.971 207 E HN 0.175 nan 8.360 nan 0.000 0.478 208 L N 2.125 123.287 121.223 -0.102 0.000 2.505 208 L HA 0.364 4.704 4.340 -0.001 0.000 0.259 208 L C -1.479 175.304 176.870 -0.144 0.000 0.952 208 L CA -0.378 54.379 54.840 -0.138 0.000 0.840 208 L CB 2.203 44.064 42.059 -0.330 0.000 1.358 208 L HN 0.191 nan 8.230 nan 0.000 0.409 209 Q N 4.330 124.047 119.800 -0.140 0.000 2.310 209 Q HA 0.640 4.979 4.340 -0.001 0.000 0.270 209 Q C -1.071 174.849 176.000 -0.134 0.000 1.025 209 Q CA -0.455 55.279 55.803 -0.116 0.000 0.772 209 Q CB 2.334 31.019 28.738 -0.088 0.000 1.253 209 Q HN 0.600 nan 8.270 nan 0.000 0.450 210 L N 1.934 123.080 121.223 -0.128 0.000 2.287 210 L HA 0.894 5.233 4.340 -0.001 0.000 0.287 210 L C 0.523 177.311 176.870 -0.137 0.000 1.022 210 L CA -0.622 54.115 54.840 -0.172 0.000 0.814 210 L CB 1.366 43.309 42.059 -0.194 0.000 1.217 210 L HN 0.734 nan 8.230 nan 0.000 0.420 211 R N 3.326 123.726 120.500 -0.168 0.000 2.513 211 R HA 0.645 4.984 4.340 -0.001 0.000 0.301 211 R C -1.256 174.969 176.300 -0.124 0.000 0.968 211 R CA -0.573 55.484 56.100 -0.071 0.000 0.872 211 R CB 0.936 31.221 30.300 -0.025 0.000 1.177 211 R HN 0.383 nan 8.270 nan 0.000 0.444 212 F N 1.466 121.439 119.950 0.037 0.000 2.389 212 F HA 0.599 5.125 4.527 -0.001 0.000 0.337 212 F C 0.675 176.527 175.800 0.086 0.000 1.112 212 F CA -0.379 57.671 58.000 0.084 0.000 1.192 212 F CB 1.481 40.557 39.000 0.127 0.000 1.185 212 F HN 0.320 nan 8.300 nan 0.000 0.552 213 L N 2.949 124.329 121.223 0.262 0.000 2.362 213 L HA 0.672 5.011 4.340 -0.001 0.000 0.275 213 L C 0.012 176.886 176.870 0.005 0.000 0.998 213 L CA -0.949 53.959 54.840 0.112 0.000 0.820 213 L CB 1.683 43.765 42.059 0.039 0.000 1.270 213 L HN 0.653 nan 8.230 nan 0.000 0.415 214 R N 1.578 121.977 120.500 -0.168 0.000 2.198 214 R HA 0.511 4.850 4.340 -0.001 0.000 0.339 214 R C 0.717 176.842 176.300 -0.291 0.000 1.020 214 R CA 0.307 56.076 56.100 -0.551 0.000 0.864 214 R CB -0.157 29.765 30.300 -0.629 0.000 1.105 214 R HN 0.931 nan 8.270 nan 0.000 0.463 215 N N 0.348 118.897 118.700 -0.253 0.000 2.707 215 N HA 0.044 4.784 4.740 -0.001 0.000 0.253 215 N C 1.905 177.369 175.510 -0.076 0.000 0.998 215 N CA 2.128 55.102 53.050 -0.125 0.000 0.751 215 N CB -1.716 36.703 38.487 -0.112 0.000 0.920 215 N HN 2.554 nan 8.380 nan 0.000 0.539 216 G N -3.774 104.990 108.800 -0.060 0.000 2.417 216 G HA2 0.209 4.168 3.960 -0.001 0.000 0.233 216 G HA3 0.209 4.168 3.960 -0.001 0.000 0.233 216 G C 1.161 176.042 174.900 -0.030 0.000 1.103 216 G CA 1.904 46.984 45.100 -0.034 0.000 0.647 216 G HN 2.254 nan 8.290 nan 0.000 0.512 217 L N 0.882 122.079 121.223 -0.043 0.000 2.466 217 L HA 0.904 5.243 4.340 -0.001 0.000 0.257 217 L C 1.448 178.307 176.870 -0.018 0.000 1.189 217 L CA 0.281 55.103 54.840 -0.030 0.000 0.813 217 L CB -0.381 41.657 42.059 -0.035 0.000 1.118 217 L HN 2.168 nan 8.230 nan 0.000 0.471 218 A N 0.782 123.603 122.820 0.002 0.000 2.520 218 A HA 0.561 4.881 4.320 -0.001 0.000 0.235 218 A C 1.110 178.724 177.584 0.051 0.000 1.065 218 A CA 0.642 52.697 52.037 0.029 0.000 0.764 218 A CB -0.045 18.971 19.000 0.027 0.000 1.002 218 A HN 2.612 nan 8.150 nan 0.000 0.502 219 A N 1.200 124.085 122.820 0.109 0.000 2.653 219 A HA 0.583 4.902 4.320 -0.001 0.000 0.248 219 A C 1.252 178.932 177.584 0.161 0.000 1.211 219 A CA 1.053 53.189 52.037 0.165 0.000 0.991 219 A CB -0.586 18.598 19.000 0.306 0.000 1.252 219 A HN 2.900 nan 8.150 nan 0.000 0.593 220 G N 0.087 108.973 108.800 0.143 0.000 2.855 220 G HA2 0.086 4.045 3.960 -0.001 0.000 0.352 220 G HA3 0.086 4.045 3.960 -0.001 0.000 0.352 220 G C 0.152 175.172 174.900 0.199 0.000 1.415 220 G CA -0.022 45.153 45.100 0.124 0.000 0.871 220 G HN 1.688 nan 8.290 nan 0.000 0.543 221 T N -0.498 114.146 114.554 0.151 0.000 2.918 221 T HA 0.605 4.955 4.350 -0.001 0.000 0.302 221 T C 1.534 176.346 174.700 0.187 0.000 1.045 221 T CA 0.751 62.968 62.100 0.195 0.000 1.114 221 T CB 1.398 70.325 68.868 0.097 0.000 0.965 221 T HN 2.012 nan 8.240 nan 0.000 0.540 222 G N 0.798 109.761 108.800 0.272 0.000 2.873 222 G HA2 0.503 4.462 3.960 -0.001 0.000 0.170 222 G HA3 0.503 4.462 3.960 -0.001 0.000 0.170 222 G C 0.113 175.056 174.900 0.072 0.000 1.608 222 G CA -0.059 45.092 45.100 0.085 0.000 1.084 222 G HN 1.186 nan 8.290 nan 0.000 0.563 223 Q N -0.301 119.533 119.800 0.057 0.000 2.431 223 Q HA 0.614 4.953 4.340 -0.001 0.000 0.249 223 Q C 0.298 176.344 176.000 0.076 0.000 1.025 223 Q CA -0.311 55.523 55.803 0.051 0.000 0.835 223 Q CB 0.694 29.448 28.738 0.026 0.000 1.207 223 Q HN 1.144 nan 8.270 nan 0.000 0.490 224 G N 1.248 110.095 108.800 0.078 0.000 2.527 224 G HA2 0.490 4.449 3.960 -0.001 0.000 0.248 224 G HA3 0.490 4.449 3.960 -0.001 0.000 0.248 224 G C -0.857 174.106 174.900 0.106 0.000 1.231 224 G CA -0.030 45.124 45.100 0.090 0.000 0.838 224 G HN 0.613 nan 8.290 nan 0.000 0.570 225 D N -0.545 119.936 120.400 0.134 0.000 2.879 225 D HA 0.544 5.184 4.640 -0.001 0.000 0.236 225 D C -1.356 175.099 176.300 0.257 0.000 1.171 225 D CA -0.232 53.867 54.000 0.165 0.000 0.868 225 D CB 2.078 42.954 40.800 0.126 0.000 1.598 225 D HN 0.204 nan 8.370 nan 0.000 0.497 226 F N 1.435 121.445 119.950 0.100 0.000 2.588 226 F HA 0.810 5.336 4.527 -0.001 0.000 0.310 226 F C -0.526 175.363 175.800 0.149 0.000 1.082 226 F CA -0.175 57.904 58.000 0.132 0.000 0.929 226 F CB 2.150 41.205 39.000 0.092 0.000 1.254 226 F HN 0.371 nan 8.300 nan 0.000 0.455 227 G N 3.792 112.082 108.800 -0.851 0.000 2.579 227 G HA2 0.544 4.504 3.960 -0.001 0.000 0.292 227 G HA3 0.544 4.504 3.960 -0.001 0.000 0.292 227 G C -3.618 171.008 174.900 -0.457 0.000 1.484 227 G CA -1.222 43.499 45.100 -0.631 0.000 0.813 227 G HN 0.424 nan 8.290 nan 0.000 0.515 228 P HA 0.378 nan 4.420 nan 0.000 0.285 228 P C -0.646 176.502 177.300 -0.254 0.000 1.269 228 P CA -0.715 62.207 63.100 -0.298 0.000 0.844 228 P CB 1.707 33.293 31.700 -0.189 0.000 1.094 229 N N -0.614 117.901 118.700 -0.307 0.000 2.604 229 N HA 0.133 4.873 4.740 -0.001 0.000 0.297 229 N C 1.408 176.838 175.510 -0.133 0.000 1.266 229 N CA -0.334 52.615 53.050 -0.168 0.000 0.961 229 N CB 0.530 38.949 38.487 -0.112 0.000 1.166 229 N HN 0.411 nan 8.380 nan 0.000 0.601 230 S N -0.573 115.081 115.700 -0.077 0.000 2.436 230 S HA -0.122 4.347 4.470 -0.001 0.000 0.228 230 S C 0.875 175.442 174.600 -0.054 0.000 1.014 230 S CA 0.924 59.089 58.200 -0.058 0.000 0.950 230 S CB -0.256 62.919 63.200 -0.043 0.000 0.784 230 S HN 0.665 nan 8.310 nan 0.000 0.504 231 D N 0.598 120.974 120.400 -0.040 0.000 2.340 231 D HA 0.212 4.851 4.640 -0.001 0.000 0.220 231 D C 1.407 177.712 176.300 0.007 0.000 1.039 231 D CA 0.657 54.646 54.000 -0.019 0.000 0.866 231 D CB -0.656 40.154 40.800 0.016 0.000 0.913 231 D HN 0.628 nan 8.370 nan 0.000 0.523 232 G N 0.270 109.039 108.800 -0.051 0.000 2.157 232 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.248 232 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.248 232 G C 0.412 175.213 174.900 -0.165 0.000 0.979 232 G CA 0.511 45.574 45.100 -0.063 0.000 0.650 232 G HN 0.802 nan 8.290 nan 0.000 0.529 233 S N -0.788 114.820 115.700 -0.153 0.000 2.671 233 S HA 0.887 5.357 4.470 -0.001 0.000 0.272 233 S C -0.106 174.066 174.600 -0.713 0.000 1.174 233 S CA -0.537 57.524 58.200 -0.232 0.000 1.004 233 S CB 1.606 64.831 63.200 0.040 0.000 1.077 233 S HN 0.556 nan 8.310 nan 0.000 0.553 234 F N -1.076 118.626 119.950 -0.412 0.000 2.640 234 F HA 0.590 5.116 4.527 -0.001 0.000 0.324 234 F C -0.029 175.275 175.800 -0.828 0.000 1.077 234 F CA -0.786 56.800 58.000 -0.690 0.000 0.965 234 F CB 1.986 40.514 39.000 -0.788 0.000 1.351 234 F HN 0.862 nan 8.300 nan 0.000 0.487 235 H N 0.282 119.144 119.070 -0.347 0.000 2.865 235 H HA 0.807 5.363 4.556 -0.001 0.000 0.362 235 H C -1.704 173.702 175.328 0.130 0.000 1.114 235 H CA -0.519 55.473 56.048 -0.094 0.000 1.208 235 H CB 1.657 31.312 29.762 -0.178 0.000 1.727 235 H HN 0.871 nan 8.280 nan 0.000 0.534 236 A N 2.662 125.455 122.820 -0.044 0.000 2.539 236 A HA 0.693 5.013 4.320 -0.001 0.000 0.296 236 A C -1.252 176.235 177.584 -0.162 0.000 1.073 236 A CA -0.201 51.891 52.037 0.092 0.000 0.700 236 A CB 1.497 20.672 19.000 0.292 0.000 1.296 236 A HN 0.974 nan 8.150 nan 0.000 0.405 237 S N 0.102 115.799 115.700 -0.004 0.000 2.614 237 S HA 0.716 5.186 4.470 -0.001 0.000 0.275 237 S C -0.713 173.924 174.600 0.061 0.000 1.161 237 S CA -0.303 57.891 58.200 -0.011 0.000 0.969 237 S CB 1.394 64.605 63.200 0.018 0.000 1.059 237 S HN 1.398 nan 8.310 nan 0.000 0.482 238 S N 1.724 117.468 115.700 0.073 0.000 2.549 238 S HA 0.838 5.307 4.470 -0.001 0.000 0.297 238 S C -0.634 174.137 174.600 0.285 0.000 1.115 238 S CA -0.398 57.903 58.200 0.168 0.000 1.059 238 S CB 1.175 64.483 63.200 0.179 0.000 1.046 238 S HN 0.809 nan 8.310 nan 0.000 0.506 239 S N 2.556 118.391 115.700 0.226 0.000 2.557 239 S HA 0.682 5.151 4.470 -0.001 0.000 0.291 239 S C -1.555 172.963 174.600 -0.138 0.000 1.116 239 S CA -0.541 57.722 58.200 0.106 0.000 0.992 239 S CB 1.431 64.657 63.200 0.044 0.000 1.028 239 S HN 0.643 nan 8.310 nan 0.000 0.484 240 L N 2.728 123.672 121.223 -0.465 0.000 2.410 240 L HA 0.614 4.954 4.340 -0.001 0.000 0.270 240 L C -0.524 176.066 176.870 -0.466 0.000 0.983 240 L CA 0.041 54.492 54.840 -0.648 0.000 0.822 240 L CB 2.085 43.347 42.059 -1.329 0.000 1.285 240 L HN 0.618 nan 8.230 nan 0.000 0.409 241 T N 4.309 118.666 114.554 -0.327 0.000 2.771 241 T HA 0.622 4.971 4.350 -0.001 0.000 0.291 241 T C -0.352 174.168 174.700 -0.300 0.000 0.954 241 T CA -0.327 61.623 62.100 -0.248 0.000 1.045 241 T CB 0.953 69.732 68.868 -0.149 0.000 0.917 241 T HN 0.558 nan 8.240 nan 0.000 0.484 242 V N -1.348 118.392 119.914 -0.291 0.000 3.040 242 V HA 0.980 5.100 4.120 -0.001 0.000 0.312 242 V C 0.026 176.042 176.094 -0.130 0.000 1.115 242 V CA -1.612 60.507 62.300 -0.302 0.000 0.998 242 V CB 0.945 32.436 31.823 -0.553 0.000 1.042 242 V HN 0.947 nan 8.190 nan 0.000 0.433 243 K N 1.247 121.615 120.400 -0.053 0.000 2.414 243 K HA 0.513 4.833 4.320 -0.001 0.000 0.272 243 K C 0.468 177.075 176.600 0.012 0.000 0.993 243 K CA 0.433 56.718 56.287 -0.003 0.000 0.964 243 K CB -0.211 32.308 32.500 0.032 0.000 0.925 243 K HN 1.134 nan 8.250 nan 0.000 0.487 244 S N 0.585 116.294 115.700 0.013 0.000 2.560 244 S HA 0.421 4.890 4.470 -0.001 0.000 0.284 244 S C 1.729 176.360 174.600 0.050 0.000 1.327 244 S CA 0.501 58.717 58.200 0.026 0.000 1.055 244 S CB 0.637 63.849 63.200 0.020 0.000 0.868 244 S HN 1.927 nan 8.310 nan 0.000 0.506 245 G N 2.049 110.891 108.800 0.070 0.000 2.220 245 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.269 245 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.269 245 G C 0.292 175.264 174.900 0.120 0.000 0.977 245 G CA 0.567 45.720 45.100 0.088 0.000 0.634 245 G HN 0.731 nan 8.290 nan 0.000 0.539 246 D N 0.097 120.575 120.400 0.129 0.000 2.388 246 D HA 0.388 5.027 4.640 -0.001 0.000 0.221 246 D C 1.877 178.333 176.300 0.261 0.000 1.133 246 D CA 0.513 54.620 54.000 0.179 0.000 0.831 246 D CB 0.114 41.023 40.800 0.181 0.000 0.962 246 D HN 0.487 nan 8.370 nan 0.000 0.502 247 E N -1.003 119.323 120.200 0.210 0.000 2.072 247 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 247 E C 1.075 177.767 176.600 0.154 0.000 0.985 247 E CA 1.021 57.510 56.400 0.148 0.000 0.801 247 E CB -0.132 29.588 29.700 0.033 0.000 0.750 247 E HN 0.438 nan 8.360 nan 0.000 0.452 248 H N -1.914 117.235 119.070 0.132 0.000 2.563 248 H HA 0.033 4.588 4.556 -0.001 0.000 0.272 248 H C 2.027 177.410 175.328 0.091 0.000 1.005 248 H CA 1.319 57.429 56.048 0.103 0.000 1.171 248 H CB -0.372 29.430 29.762 0.065 0.000 1.351 248 H HN 0.527 nan 8.280 nan 0.000 0.602 249 H N -1.219 117.966 119.070 0.191 0.000 2.497 249 H HA 0.152 4.707 4.556 -0.001 0.000 0.282 249 H C 0.078 175.386 175.328 -0.032 0.000 1.003 249 H CA 0.148 56.223 56.048 0.045 0.000 1.307 249 H CB -0.405 29.335 29.762 -0.037 0.000 1.437 249 H HN 0.228 nan 8.280 nan 0.000 0.544 250 Y N 0.140 120.479 120.300 0.064 0.000 2.310 250 Y HA 0.441 4.990 4.550 -0.001 0.000 0.326 250 Y C 0.733 176.685 175.900 0.088 0.000 1.151 250 Y CA -0.459 57.696 58.100 0.092 0.000 1.195 250 Y CB 1.254 39.780 38.460 0.110 0.000 1.210 250 Y HN 0.717 nan 8.280 nan 0.000 0.483 251 C N 1.179 120.620 119.300 0.235 0.000 2.994 251 C HA 0.752 5.212 4.460 -0.001 0.000 0.305 251 C C -0.454 174.567 174.990 0.052 0.000 1.251 251 C CA -1.448 57.644 59.018 0.122 0.000 1.478 251 C CB 0.771 28.543 27.740 0.053 0.000 1.922 251 C HN 1.044 nan 8.230 nan 0.000 0.472 252 c N 4.094 122.647 118.600 -0.078 0.000 2.365 252 c HA 0.804 5.373 4.570 -0.001 0.000 0.351 252 c C -0.370 173.614 174.090 -0.176 0.000 1.240 252 c CA -0.297 55.868 56.329 -0.273 0.000 2.062 252 c CB -0.383 41.898 42.510 -0.382 0.000 2.387 252 c HN 0.769 nan 8.230 nan 0.000 0.537 253 I N 6.864 127.318 120.570 -0.193 0.000 2.418 253 I HA 0.381 4.550 4.170 -0.001 0.000 0.287 253 I C -0.001 176.029 176.117 -0.146 0.000 1.008 253 I CA -0.383 60.841 61.300 -0.126 0.000 1.104 253 I CB 1.052 39.004 38.000 -0.079 0.000 1.264 253 I HN 0.435 nan 8.210 nan 0.000 0.438 254 V N 6.027 125.865 119.914 -0.127 0.000 2.483 254 V HA 0.761 4.880 4.120 -0.001 0.000 0.295 254 V C 0.067 176.105 176.094 -0.094 0.000 1.035 254 V CA -0.088 62.130 62.300 -0.137 0.000 0.896 254 V CB 1.694 33.418 31.823 -0.166 0.000 0.986 254 V HN 0.954 nan 8.190 nan 0.000 0.447 255 Q N 4.056 123.801 119.800 -0.092 0.000 2.341 255 Q HA 0.654 4.994 4.340 -0.001 0.000 0.268 255 Q C -1.230 174.750 176.000 -0.033 0.000 1.013 255 Q CA -0.570 55.197 55.803 -0.060 0.000 0.798 255 Q CB 1.409 30.106 28.738 -0.067 0.000 1.253 255 Q HN 1.173 nan 8.270 nan 0.000 0.457 256 H N 0.720 119.713 119.070 -0.128 0.000 2.974 256 H HA 0.670 5.226 4.556 -0.001 0.000 0.366 256 H C 0.728 176.012 175.328 -0.074 0.000 1.155 256 H CA 0.341 56.311 56.048 -0.131 0.000 1.186 256 H CB 2.170 31.828 29.762 -0.172 0.000 1.799 256 H HN 0.657 nan 8.280 nan 0.000 0.541 257 A N 2.600 125.042 122.820 -0.631 0.000 2.121 257 A HA 0.017 4.337 4.320 -0.001 0.000 0.218 257 A C 2.154 179.647 177.584 -0.151 0.000 1.154 257 A CA 1.426 53.257 52.037 -0.343 0.000 0.679 257 A CB -0.850 17.943 19.000 -0.346 0.000 0.795 257 A HN 0.814 nan 8.150 nan 0.000 0.458 258 G N -0.572 108.225 108.800 -0.006 0.000 2.448 258 G HA2 0.195 4.154 3.960 -0.001 0.000 0.218 258 G HA3 0.195 4.154 3.960 -0.001 0.000 0.218 258 G C 0.625 175.615 174.900 0.150 0.000 1.135 258 G CA 0.152 45.380 45.100 0.214 0.000 0.784 258 G HN 0.422 nan 8.290 nan 0.000 0.543 259 L N 0.306 121.608 121.223 0.132 0.000 2.334 259 L HA 0.490 4.830 4.340 -0.001 0.000 0.277 259 L C 1.692 178.580 176.870 0.030 0.000 1.075 259 L CA -0.580 54.302 54.840 0.069 0.000 0.804 259 L CB 1.762 43.855 42.059 0.056 0.000 1.174 259 L HN 0.052 nan 8.230 nan 0.000 0.438 260 A N 1.928 124.763 122.820 0.024 0.000 2.066 260 A HA 0.011 4.330 4.320 -0.001 0.000 0.218 260 A C 0.700 178.285 177.584 0.001 0.000 1.157 260 A CA 1.134 53.178 52.037 0.011 0.000 0.670 260 A CB -0.024 18.984 19.000 0.014 0.000 0.804 260 A HN 0.705 nan 8.150 nan 0.000 0.453 261 Q N -1.679 118.122 119.800 0.002 0.000 2.426 261 Q HA 0.465 4.805 4.340 -0.001 0.000 0.278 261 Q C -3.059 172.936 176.000 -0.009 0.000 1.007 261 Q CA -1.788 54.011 55.803 -0.006 0.000 0.850 261 Q CB 1.892 30.627 28.738 -0.004 0.000 1.427 261 Q HN -0.020 nan 8.270 nan 0.000 0.391 262 P HA 0.064 nan 4.420 nan 0.000 0.264 262 P C -1.309 175.977 177.300 -0.024 0.000 1.183 262 P CA -0.090 62.994 63.100 -0.026 0.000 0.763 262 P CB 0.358 32.039 31.700 -0.031 0.000 0.807 263 L N 3.605 124.809 121.223 -0.031 0.000 2.362 263 L HA 0.402 4.741 4.340 -0.001 0.000 0.275 263 L C -0.059 176.788 176.870 -0.038 0.000 0.998 263 L CA -0.564 54.260 54.840 -0.027 0.000 0.820 263 L CB 1.406 43.453 42.059 -0.021 0.000 1.270 263 L HN 0.233 nan 8.230 nan 0.000 0.415 264 R N 3.360 123.843 120.500 -0.028 0.000 2.490 264 R HA 0.569 4.909 4.340 -0.001 0.000 0.280 264 R C -1.192 175.091 176.300 -0.028 0.000 1.077 264 R CA -0.535 55.547 56.100 -0.029 0.000 1.065 264 R CB 1.132 31.424 30.300 -0.015 0.000 1.003 264 R HN 0.450 nan 8.270 nan 0.000 0.470 265 V N 3.499 123.391 119.914 -0.037 0.000 2.531 265 V HA 0.247 4.366 4.120 -0.001 0.000 0.301 265 V C -0.155 175.931 176.094 -0.014 0.000 1.034 265 V CA -0.800 61.483 62.300 -0.029 0.000 0.865 265 V CB 1.797 33.591 31.823 -0.049 0.000 0.995 265 V HN 0.704 nan 8.190 nan 0.000 0.424 266 E N 3.131 123.332 120.200 0.001 0.000 2.264 266 E HA 0.789 5.139 4.350 -0.001 0.000 0.260 266 E C 0.061 176.664 176.600 0.004 0.000 0.961 266 E CA -0.555 55.851 56.400 0.011 0.000 0.834 266 E CB 2.090 31.806 29.700 0.028 0.000 1.230 266 E HN 0.541 nan 8.360 nan 0.000 0.412 267 L N 0.000 121.214 121.223 -0.015 0.000 2.949 267 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 267 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 267 L CB 0.000 41.976 42.059 -0.138 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502