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 1e69_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRLKKLYLKG FKSFGRPSLI GFSDRVTAIV GPNGSGKSNI IDAIKWVFGE DATA SEQUENCE XXXXXXXXXX KFDMIFAGSE NLPPAGSAYV ELVFEENGEE ITVARELKRT DATA SEQUENCE GENTYYLNGS PVRLKDIRDR FAGTGLGVDF YSIVGQGQID RIVNAXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXYQRVNESF NRFISLLFFG GEGRLXXXXX DATA SEQUENCE XXXXXXXXXE ISIRKPGRRD QKLSLLSGGE KALVGLALLF ALMEIKPSPF DATA SEQUENCE YVLDEVDSPL DDYNAERFKR LLKENSKHTQ FIVITHNKIV MEAADLLHGV DATA SEQUENCE TMVNGVSAIV PVEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.442 176.300 0.236 0.000 1.140 1 M CA 0.000 55.396 55.300 0.160 0.000 0.988 1 M CB 0.000 32.680 32.600 0.133 0.000 1.302 2 R N 2.682 123.351 120.500 0.281 0.000 2.854 2 R HA 0.670 5.010 4.340 0.000 0.000 0.271 2 R C -1.305 175.152 176.300 0.261 0.000 0.994 2 R CA -0.984 55.275 56.100 0.264 0.000 0.945 2 R CB 2.430 32.826 30.300 0.159 0.000 1.194 2 R HN 0.708 nan 8.270 nan 0.000 0.476 3 L N 2.611 123.877 121.223 0.071 0.000 2.319 3 L HA 0.205 4.545 4.340 0.000 0.000 0.280 3 L C 0.244 177.005 176.870 -0.182 0.000 1.099 3 L CA 0.081 54.691 54.840 -0.382 0.000 0.828 3 L CB 0.745 42.341 42.059 -0.771 0.000 1.150 3 L HN 0.614 nan 8.230 nan 0.000 0.442 4 K N 3.628 123.966 120.400 -0.104 0.000 2.329 4 K HA 0.282 4.602 4.320 0.000 0.000 0.198 4 K C -0.267 176.447 176.600 0.189 0.000 1.085 4 K CA 0.683 57.022 56.287 0.087 0.000 0.961 4 K CB 0.643 33.188 32.500 0.074 0.000 0.971 4 K HN 0.512 nan 8.250 nan 0.000 0.502 5 K N 0.312 120.785 120.400 0.121 0.000 2.523 5 K HA 0.384 4.704 4.320 0.000 0.000 0.257 5 K C -1.373 175.303 176.600 0.126 0.000 0.932 5 K CA -0.559 55.812 56.287 0.140 0.000 0.812 5 K CB 2.640 35.180 32.500 0.065 0.000 1.326 5 K HN -0.112 nan 8.250 nan 0.000 0.433 6 L N 2.916 124.228 121.223 0.148 0.000 2.362 6 L HA 0.517 4.857 4.340 0.000 0.000 0.275 6 L C -1.767 175.152 176.870 0.082 0.000 0.998 6 L CA -0.909 53.990 54.840 0.099 0.000 0.820 6 L CB 1.234 43.370 42.059 0.128 0.000 1.270 6 L HN 0.745 nan 8.230 nan 0.000 0.415 7 Y N 5.303 125.570 120.300 -0.054 0.000 2.338 7 Y HA 0.566 5.116 4.550 0.000 0.000 0.333 7 Y C -1.506 174.374 175.900 -0.033 0.000 0.968 7 Y CA -0.600 57.481 58.100 -0.032 0.000 1.123 7 Y CB 1.373 39.856 38.460 0.038 0.000 1.165 7 Y HN 0.455 nan 8.280 nan 0.000 0.452 8 L N 5.568 126.417 121.223 -0.623 0.000 2.330 8 L HA 0.643 4.983 4.340 0.000 0.000 0.271 8 L C -1.030 175.464 176.870 -0.626 0.000 1.013 8 L CA -1.222 53.315 54.840 -0.507 0.000 0.816 8 L CB 1.932 43.698 42.059 -0.488 0.000 1.287 8 L HN 0.560 nan 8.230 nan 0.000 0.435 9 K N 1.199 121.447 120.400 -0.253 0.000 2.536 9 K HA 0.377 4.697 4.320 0.000 0.000 0.335 9 K C -0.296 176.318 176.600 0.023 0.000 1.390 9 K CA 0.460 56.652 56.287 -0.159 0.000 1.083 9 K CB 0.354 32.737 32.500 -0.195 0.000 1.416 9 K HN 0.693 nan 8.250 nan 0.000 0.509 10 G N 2.715 111.521 108.800 0.010 0.000 2.132 10 G HA2 -0.239 3.721 3.960 0.000 0.000 0.234 10 G HA3 -0.239 3.721 3.960 0.000 0.000 0.234 10 G C -0.645 174.341 174.900 0.143 0.000 0.989 10 G CA 0.077 45.240 45.100 0.106 0.000 0.676 10 G HN 0.508 nan 8.290 nan 0.000 0.522 11 F N 2.482 122.395 119.950 -0.062 0.000 2.385 11 F HA 0.595 5.122 4.527 0.000 0.000 0.360 11 F C 1.255 177.043 175.800 -0.020 0.000 1.122 11 F CA -0.338 57.571 58.000 -0.153 0.000 1.090 11 F CB 0.437 39.270 39.000 -0.279 0.000 1.150 11 F HN 0.355 nan 8.300 nan 0.000 0.472 12 K N 1.486 121.497 120.400 -0.648 0.000 1.931 12 K HA -0.339 3.981 4.320 0.000 0.000 0.126 12 K C 1.345 177.940 176.600 -0.009 0.000 1.372 12 K CA 1.796 57.834 56.287 -0.414 0.000 0.483 12 K CB -1.473 30.623 32.500 -0.673 0.000 0.562 12 K HN 0.700 nan 8.250 nan 0.000 0.923 13 S N 0.729 116.436 115.700 0.013 0.000 2.584 13 S HA -0.074 4.396 4.470 0.000 0.000 0.240 13 S C 0.567 175.019 174.600 -0.247 0.000 0.975 13 S CA 0.730 58.914 58.200 -0.028 0.000 0.949 13 S CB -0.347 62.787 63.200 -0.110 0.000 0.761 13 S HN 0.329 nan 8.310 nan 0.000 0.536 14 F N 2.230 122.060 119.950 -0.200 0.000 2.384 14 F HA 0.565 5.092 4.527 0.000 0.000 0.359 14 F C 1.568 177.032 175.800 -0.559 0.000 1.143 14 F CA -0.924 56.901 58.000 -0.292 0.000 1.216 14 F CB 0.502 39.408 39.000 -0.157 0.000 1.512 14 F HN 0.165 nan 8.300 nan 0.000 0.573 15 G N 2.670 110.897 108.800 -0.955 0.000 2.430 15 G HA2 -0.037 3.923 3.960 0.000 0.000 0.216 15 G HA3 -0.037 3.923 3.960 0.000 0.000 0.216 15 G C 0.861 175.411 174.900 -0.583 0.000 1.146 15 G CA -0.091 44.090 45.100 -1.531 0.000 0.793 15 G HN 0.326 nan 8.290 nan 0.000 0.537 16 R N 0.392 120.676 120.500 -0.360 0.000 2.536 16 R HA 0.380 4.720 4.340 0.000 0.000 0.279 16 R C -2.708 173.516 176.300 -0.128 0.000 1.001 16 R CA -1.936 54.055 56.100 -0.183 0.000 1.027 16 R CB 0.951 31.169 30.300 -0.137 0.000 1.096 16 R HN -0.060 nan 8.270 nan 0.000 0.502 17 P HA -0.011 nan 4.420 nan 0.000 0.257 17 P C -1.056 176.175 177.300 -0.116 0.000 1.189 17 P CA 0.632 63.645 63.100 -0.146 0.000 0.780 17 P CB 0.623 32.324 31.700 0.003 0.000 0.772 18 S N 3.487 119.058 115.700 -0.216 0.000 2.537 18 S HA 0.618 5.088 4.470 0.000 0.000 0.301 18 S C -0.737 173.794 174.600 -0.116 0.000 1.092 18 S CA -0.660 57.479 58.200 -0.101 0.000 1.048 18 S CB 0.925 64.133 63.200 0.014 0.000 1.053 18 S HN 0.330 nan 8.310 nan 0.000 0.501 19 L N 4.119 125.324 121.223 -0.031 0.000 2.446 19 L HA 0.586 4.926 4.340 0.000 0.000 0.268 19 L C -1.583 175.215 176.870 -0.120 0.000 0.975 19 L CA -0.338 54.513 54.840 0.018 0.000 0.848 19 L CB 0.828 42.952 42.059 0.107 0.000 1.225 19 L HN 0.690 nan 8.230 nan 0.000 0.410 20 I N 3.463 123.905 120.570 -0.213 0.000 2.460 20 I HA 0.551 4.721 4.170 0.000 0.000 0.298 20 I C 0.734 176.606 176.117 -0.408 0.000 0.989 20 I CA -0.572 60.447 61.300 -0.467 0.000 1.173 20 I CB 2.144 39.729 38.000 -0.692 0.000 1.338 20 I HN 0.628 nan 8.210 nan 0.000 0.456 21 G N 4.377 112.971 108.800 -0.343 0.000 2.441 21 G HA2 0.741 4.701 3.960 0.000 0.000 0.334 21 G HA3 0.741 4.701 3.960 0.000 0.000 0.334 21 G C -1.373 173.310 174.900 -0.363 0.000 1.161 21 G CA -0.301 44.686 45.100 -0.190 0.000 0.935 21 G HN 0.331 nan 8.290 nan 0.000 0.488 22 F N -0.161 119.817 119.950 0.046 0.000 2.551 22 F HA 0.549 5.076 4.527 0.000 0.000 0.316 22 F C 0.691 176.501 175.800 0.016 0.000 1.089 22 F CA -0.739 57.276 58.000 0.024 0.000 0.915 22 F CB 2.550 41.517 39.000 -0.054 0.000 1.186 22 F HN 0.472 nan 8.300 nan 0.000 0.456 23 S N 0.828 116.650 115.700 0.204 0.000 2.603 23 S HA 0.086 4.556 4.470 0.000 0.000 0.268 23 S C 0.869 175.548 174.600 0.132 0.000 1.317 23 S CA -0.570 57.702 58.200 0.120 0.000 1.012 23 S CB 0.521 63.767 63.200 0.078 0.000 0.926 23 S HN 0.673 nan 8.310 nan 0.000 0.539 24 D N 2.242 122.699 120.400 0.094 0.000 2.310 24 D HA 0.011 4.651 4.640 0.000 0.000 0.212 24 D C 1.355 177.709 176.300 0.089 0.000 0.965 24 D CA 0.936 54.989 54.000 0.088 0.000 0.879 24 D CB 0.294 41.133 40.800 0.066 0.000 0.921 24 D HN 0.454 nan 8.370 nan 0.000 0.510 25 R N -0.143 120.412 120.500 0.093 0.000 2.188 25 R HA 0.329 4.670 4.340 0.000 0.000 0.118 25 R C 0.070 176.470 176.300 0.167 0.000 1.695 25 R CA -0.460 55.706 56.100 0.111 0.000 1.482 25 R CB -0.008 30.326 30.300 0.056 0.000 1.232 25 R HN -0.210 nan 8.270 nan 0.000 0.459 26 V N 2.483 122.472 119.914 0.125 0.000 2.432 26 V HA 0.248 4.368 4.120 0.000 0.000 0.275 26 V C -0.349 175.815 176.094 0.117 0.000 1.043 26 V CA 0.034 62.416 62.300 0.137 0.000 0.925 26 V CB 1.281 33.127 31.823 0.037 0.000 0.985 26 V HN 0.530 nan 8.190 nan 0.000 0.466 27 T N 4.410 119.067 114.554 0.172 0.000 2.812 27 T HA 0.704 5.054 4.350 0.000 0.000 0.282 27 T C -0.125 174.669 174.700 0.157 0.000 0.990 27 T CA -0.335 61.858 62.100 0.155 0.000 0.960 27 T CB 1.631 70.676 68.868 0.295 0.000 0.948 27 T HN 0.872 nan 8.240 nan 0.000 0.438 28 A N 3.643 126.517 122.820 0.089 0.000 2.303 28 A HA 0.784 5.104 4.320 0.000 0.000 0.320 28 A C -0.347 177.307 177.584 0.116 0.000 1.192 28 A CA -0.722 51.378 52.037 0.105 0.000 0.821 28 A CB 0.336 19.378 19.000 0.069 0.000 1.188 28 A HN 0.900 nan 8.150 nan 0.000 0.492 29 I N 3.748 124.408 120.570 0.150 0.000 2.306 29 I HA 0.337 4.507 4.170 0.000 0.000 0.288 29 I C -0.603 175.592 176.117 0.130 0.000 1.036 29 I CA -0.400 60.993 61.300 0.155 0.000 1.221 29 I CB 1.268 39.364 38.000 0.160 0.000 1.385 29 I HN 0.346 nan 8.210 nan 0.000 0.472 30 V N 4.730 124.713 119.914 0.115 0.000 2.919 30 V HA 0.997 5.117 4.120 0.000 0.000 0.316 30 V C 0.348 176.494 176.094 0.087 0.000 1.077 30 V CA -0.611 61.750 62.300 0.102 0.000 0.977 30 V CB 1.797 33.672 31.823 0.086 0.000 1.039 30 V HN 0.935 nan 8.190 nan 0.000 0.441 31 G N 2.039 110.886 108.800 0.079 0.000 2.358 31 G HA2 0.454 4.414 3.960 0.000 0.000 0.303 31 G HA3 0.454 4.414 3.960 0.000 0.000 0.303 31 G C -3.431 171.493 174.900 0.039 0.000 1.537 31 G CA -0.776 44.356 45.100 0.054 0.000 0.928 31 G HN 0.589 nan 8.290 nan 0.000 0.656 32 P HA 0.094 nan 4.420 nan 0.000 0.272 32 P C 1.161 178.455 177.300 -0.010 0.000 1.243 32 P CA -0.457 62.648 63.100 0.007 0.000 0.803 32 P CB 0.566 32.266 31.700 0.000 0.000 0.974 33 N N -0.095 118.592 118.700 -0.022 0.000 2.028 33 N HA -0.140 4.600 4.740 0.000 0.000 0.194 33 N C 1.789 177.285 175.510 -0.023 0.000 1.050 33 N CA 1.867 54.897 53.050 -0.033 0.000 0.848 33 N CB -0.719 37.746 38.487 -0.036 0.000 1.038 33 N HN 0.510 nan 8.380 nan 0.000 0.423 34 G N 0.896 109.682 108.800 -0.024 0.000 2.877 34 G HA2 -0.369 3.591 3.960 0.000 0.000 0.211 34 G HA3 -0.369 3.591 3.960 0.000 0.000 0.211 34 G C 1.292 176.172 174.900 -0.033 0.000 1.367 34 G CA 2.981 48.064 45.100 -0.028 0.000 0.807 34 G HN 0.546 nan 8.290 nan 0.000 0.666 35 S N -0.692 114.981 115.700 -0.044 0.000 2.896 35 S HA -0.213 4.257 4.470 0.000 0.000 0.375 35 S C 2.124 176.676 174.600 -0.080 0.000 1.550 35 S CA 2.466 60.627 58.200 -0.066 0.000 1.046 35 S CB -1.581 61.597 63.200 -0.036 0.000 1.087 35 S HN 2.610 nan 8.310 nan 0.000 0.460 36 G N 0.738 109.527 108.800 -0.019 0.000 2.309 36 G HA2 -0.095 3.865 3.960 0.000 0.000 0.183 36 G HA3 -0.095 3.865 3.960 0.000 0.000 0.183 36 G C 0.220 175.198 174.900 0.130 0.000 1.063 36 G CA 0.538 45.657 45.100 0.032 0.000 0.768 36 G HN 0.824 nan 8.290 nan 0.000 0.490 37 K N 1.192 121.650 120.400 0.096 0.000 1.978 37 K HA -0.049 4.271 4.320 0.000 0.000 0.214 37 K C 2.734 179.415 176.600 0.135 0.000 1.049 37 K CA 2.095 58.455 56.287 0.121 0.000 0.939 37 K CB -0.833 31.716 32.500 0.082 0.000 0.721 37 K HN 0.926 nan 8.250 nan 0.000 0.441 38 S N 0.988 116.749 115.700 0.101 0.000 2.462 38 S HA -0.171 4.299 4.470 0.000 0.000 0.243 38 S C 1.653 176.325 174.600 0.120 0.000 1.003 38 S CA 1.320 59.577 58.200 0.094 0.000 0.970 38 S CB -0.572 62.666 63.200 0.064 0.000 0.762 38 S HN 0.214 nan 8.310 nan 0.000 0.510 39 N N 1.520 120.322 118.700 0.170 0.000 2.381 39 N HA 0.171 4.911 4.740 0.000 0.000 0.182 39 N C 1.434 177.068 175.510 0.206 0.000 1.025 39 N CA 0.997 54.184 53.050 0.228 0.000 0.888 39 N CB -0.470 38.210 38.487 0.322 0.000 0.965 39 N HN 0.544 nan 8.380 nan 0.000 0.438 40 I N -0.166 120.467 120.570 0.106 0.000 2.252 40 I HA -0.207 3.963 4.170 0.000 0.000 0.245 40 I C 1.438 177.560 176.117 0.009 0.000 1.102 40 I CA 0.734 62.018 61.300 -0.028 0.000 1.385 40 I CB -0.055 37.934 38.000 -0.019 0.000 1.064 40 I HN 0.004 nan 8.210 nan 0.000 0.414 41 I N 0.641 121.244 120.570 0.056 0.000 2.315 41 I HA -0.281 3.889 4.170 0.000 0.000 0.248 41 I C 2.076 178.217 176.117 0.041 0.000 1.117 41 I CA 1.526 62.853 61.300 0.045 0.000 1.404 41 I CB -0.610 37.424 38.000 0.056 0.000 1.071 41 I HN 0.175 nan 8.210 nan 0.000 0.419 42 D N 0.640 121.099 120.400 0.098 0.000 2.149 42 D HA -0.186 4.454 4.640 0.000 0.000 0.198 42 D C 2.296 178.690 176.300 0.157 0.000 0.990 42 D CA 1.623 55.721 54.000 0.163 0.000 0.839 42 D CB -0.162 40.799 40.800 0.268 0.000 0.948 42 D HN 0.372 nan 8.370 nan 0.000 0.460 43 A N 0.929 123.741 122.820 -0.013 0.000 1.902 43 A HA -0.159 4.161 4.320 0.000 0.000 0.217 43 A C 2.406 179.902 177.584 -0.147 0.000 1.181 43 A CA 0.904 52.620 52.037 -0.535 0.000 0.623 43 A CB -0.718 17.889 19.000 -0.655 0.000 0.818 43 A HN 0.191 nan 8.150 nan 0.000 0.443 44 I N -0.608 119.946 120.570 -0.028 0.000 2.163 44 I HA -0.308 3.862 4.170 0.000 0.000 0.243 44 I C 2.483 178.738 176.117 0.231 0.000 1.085 44 I CA 1.875 63.244 61.300 0.116 0.000 1.347 44 I CB -0.269 37.798 38.000 0.110 0.000 1.044 44 I HN 0.305 nan 8.210 nan 0.000 0.408 45 K N -0.548 119.878 120.400 0.043 0.000 2.097 45 K HA -0.225 4.095 4.320 0.000 0.000 0.205 45 K C 1.874 178.563 176.600 0.148 0.000 1.050 45 K CA 1.501 57.697 56.287 -0.151 0.000 0.938 45 K CB -0.290 31.904 32.500 -0.511 0.000 0.718 45 K HN 0.326 nan 8.250 nan 0.000 0.442 46 W N 0.899 122.191 121.300 -0.014 0.000 2.358 46 W HA -0.188 4.472 4.660 0.000 0.000 0.303 46 W C 1.814 178.349 176.519 0.026 0.000 1.208 46 W CA 0.959 58.313 57.345 0.015 0.000 1.274 46 W CB -0.416 29.009 29.460 -0.059 0.000 1.138 46 W HN -0.179 nan 8.180 nan 0.000 0.515 47 V N 0.690 120.631 119.914 0.045 0.000 2.867 47 V HA -0.147 3.973 4.120 0.000 0.000 0.260 47 V C 1.203 177.166 176.094 -0.220 0.000 1.099 47 V CA 1.346 63.526 62.300 -0.199 0.000 1.122 47 V CB -0.660 31.070 31.823 -0.154 0.000 0.708 47 V HN 0.055 nan 8.190 nan 0.000 0.490 48 F N -0.929 119.061 119.950 0.067 0.000 2.935 48 F HA 0.518 5.045 4.527 0.000 0.000 0.167 48 F C 1.982 177.860 175.800 0.130 0.000 1.379 48 F CA 0.753 58.822 58.000 0.116 0.000 0.910 48 F CB -0.811 38.312 39.000 0.204 0.000 2.105 48 F HN -0.029 nan 8.300 nan 0.000 0.514 49 G N -0.627 108.450 108.800 0.462 0.000 2.605 49 G HA2 -0.020 3.940 3.960 0.000 0.000 0.215 49 G HA3 -0.020 3.940 3.960 0.000 0.000 0.215 49 G C 0.274 175.308 174.900 0.222 0.000 1.279 49 G CA 0.225 45.490 45.100 0.275 0.000 0.831 49 G HN 0.321 nan 8.290 nan 0.000 0.560 62 F N 4.678 124.652 119.950 0.039 0.000 2.754 62 F HA -0.026 4.501 4.527 0.000 0.000 0.298 62 F C 1.016 176.809 175.800 -0.011 0.000 1.234 62 F CA 1.293 59.312 58.000 0.032 0.000 1.460 62 F CB -0.222 38.794 39.000 0.026 0.000 1.120 62 F HN 0.293 nan 8.300 nan 0.000 0.592 63 D N -0.595 119.856 120.400 0.086 0.000 2.332 63 D HA -0.120 4.520 4.640 0.000 0.000 0.244 63 D C 1.697 177.958 176.300 -0.065 0.000 1.136 63 D CA 0.331 54.338 54.000 0.011 0.000 0.884 63 D CB -0.052 40.744 40.800 -0.007 0.000 0.906 63 D HN 0.302 nan 8.370 nan 0.000 0.520 64 M N 0.316 119.873 119.600 -0.072 0.000 2.492 64 M HA 0.255 4.735 4.480 0.000 0.000 0.255 64 M C 0.357 176.462 176.300 -0.325 0.000 1.139 64 M CA 0.158 55.306 55.300 -0.252 0.000 1.096 64 M CB 0.254 32.742 32.600 -0.188 0.000 1.360 64 M HN -0.097 nan 8.290 nan 0.000 0.480 65 I N 0.817 121.330 120.570 -0.094 0.000 2.519 65 I HA 0.071 4.241 4.170 0.000 0.000 0.287 65 I C -0.158 175.962 176.117 0.005 0.000 1.047 65 I CA -0.817 60.474 61.300 -0.014 0.000 1.381 65 I CB 0.429 38.488 38.000 0.099 0.000 1.417 65 I HN 0.006 nan 8.210 nan 0.000 0.540 66 F N 5.868 125.755 119.950 -0.105 0.000 2.612 66 F HA 0.059 4.586 4.527 0.000 0.000 0.389 66 F C 0.932 176.696 175.800 -0.060 0.000 1.055 66 F CA -0.459 57.489 58.000 -0.088 0.000 1.232 66 F CB 0.575 39.544 39.000 -0.051 0.000 1.044 66 F HN 0.519 nan 8.300 nan 0.000 0.560 67 A N 5.224 127.666 122.820 -0.629 0.000 2.415 67 A HA 0.554 4.874 4.320 0.000 0.000 0.248 67 A C 0.958 178.075 177.584 -0.778 0.000 1.299 67 A CA 0.363 52.070 52.037 -0.551 0.000 0.899 67 A CB -1.302 17.520 19.000 -0.298 0.000 0.997 67 A HN 1.887 nan 8.150 nan 0.000 0.506 68 G N -0.870 106.952 108.800 -1.630 0.000 2.699 68 G HA2 0.264 4.224 3.960 0.000 0.000 0.686 68 G HA3 0.264 4.224 3.960 0.000 0.000 0.686 68 G C -0.161 174.409 174.900 -0.551 0.000 1.301 68 G CA -0.070 44.443 45.100 -0.979 0.000 0.816 68 G HN 1.770 nan 8.290 nan 0.000 0.595 69 S N -0.906 114.737 115.700 -0.095 0.000 2.851 69 S HA 0.782 5.252 4.470 0.000 0.000 0.313 69 S C 1.380 175.984 174.600 0.007 0.000 1.163 69 S CA 0.713 58.935 58.200 0.035 0.000 0.850 69 S CB 1.694 65.018 63.200 0.207 0.000 1.245 69 S HN 1.902 nan 8.310 nan 0.000 0.558 70 E N 2.052 122.260 120.200 0.013 0.000 2.095 70 E HA -0.301 4.049 4.350 0.000 0.000 0.212 70 E C 0.248 176.850 176.600 0.002 0.000 1.044 70 E CA 2.669 59.068 56.400 -0.000 0.000 0.857 70 E CB -1.014 28.686 29.700 0.001 0.000 0.764 70 E HN 0.879 nan 8.360 nan 0.000 0.462 71 N N -0.104 118.607 118.700 0.018 0.000 2.646 71 N HA 0.309 5.049 4.740 0.000 0.000 0.303 71 N C -1.052 174.482 175.510 0.040 0.000 1.921 71 N CA -0.253 52.807 53.050 0.018 0.000 0.872 71 N CB 0.285 38.777 38.487 0.009 0.000 1.327 71 N HN 0.121 nan 8.380 nan 0.000 0.492 72 L N 0.620 121.883 121.223 0.067 0.000 2.482 72 L HA 0.570 4.910 4.340 0.000 0.000 0.269 72 L C -2.551 174.375 176.870 0.093 0.000 0.967 72 L CA -1.809 53.108 54.840 0.129 0.000 0.851 72 L CB 3.083 45.297 42.059 0.259 0.000 1.242 72 L HN 0.093 nan 8.230 nan 0.000 0.404 73 P HA 0.156 nan 4.420 nan 0.000 0.269 73 P C -2.620 174.660 177.300 -0.034 0.000 1.215 73 P CA -1.180 61.916 63.100 -0.006 0.000 0.780 73 P CB -0.173 31.531 31.700 0.007 0.000 0.898 74 P HA 0.028 nan 4.420 nan 0.000 0.265 74 P C -0.068 177.220 177.300 -0.020 0.000 1.193 74 P CA 0.209 63.184 63.100 -0.209 0.000 0.765 74 P CB 0.202 31.779 31.700 -0.205 0.000 0.823 75 A N 3.334 126.220 122.820 0.110 0.000 2.483 75 A HA 0.331 4.651 4.320 0.000 0.000 0.238 75 A C 1.815 179.443 177.584 0.073 0.000 1.070 75 A CA 0.363 52.499 52.037 0.165 0.000 0.770 75 A CB -0.571 18.590 19.000 0.269 0.000 1.008 75 A HN 0.664 nan 8.150 nan 0.000 0.497 76 G N 0.211 109.049 108.800 0.064 0.000 2.598 76 G HA2 0.323 4.283 3.960 0.000 0.000 0.215 76 G HA3 0.323 4.283 3.960 0.000 0.000 0.215 76 G C 0.501 175.438 174.900 0.062 0.000 1.131 76 G CA 1.171 46.292 45.100 0.036 0.000 0.785 76 G HN 1.903 nan 8.290 nan 0.000 0.539 77 S N -2.721 113.046 115.700 0.111 0.000 2.633 77 S HA 0.602 5.072 4.470 0.000 0.000 0.271 77 S C -1.006 173.716 174.600 0.202 0.000 1.112 77 S CA -0.293 58.010 58.200 0.171 0.000 0.828 77 S CB 1.017 64.337 63.200 0.200 0.000 1.086 77 S HN 1.020 nan 8.310 nan 0.000 0.461 78 A N 1.101 124.066 122.820 0.240 0.000 2.292 78 A HA 0.785 5.105 4.320 0.000 0.000 0.319 78 A C -1.275 176.515 177.584 0.344 0.000 1.206 78 A CA -0.549 51.604 52.037 0.194 0.000 0.835 78 A CB 0.489 19.479 19.000 -0.018 0.000 1.164 78 A HN 1.344 nan 8.150 nan 0.000 0.505 79 Y N 2.311 122.700 120.300 0.148 0.000 2.354 79 Y HA 0.543 5.093 4.550 0.000 0.000 0.330 79 Y C -1.123 174.853 175.900 0.126 0.000 1.011 79 Y CA -0.530 57.684 58.100 0.190 0.000 1.099 79 Y CB 1.809 40.361 38.460 0.152 0.000 1.179 79 Y HN 0.515 nan 8.280 nan 0.000 0.442 80 V N 5.659 125.537 119.914 -0.060 0.000 2.735 80 V HA 0.549 4.669 4.120 0.000 0.000 0.310 80 V C -1.018 174.964 176.094 -0.186 0.000 1.061 80 V CA -0.913 61.342 62.300 -0.076 0.000 0.913 80 V CB 1.999 33.774 31.823 -0.080 0.000 1.005 80 V HN 0.747 nan 8.190 nan 0.000 0.428 81 E N 3.557 123.754 120.200 -0.005 0.000 2.304 81 E HA 0.602 4.952 4.350 0.000 0.000 0.277 81 E C -2.090 174.534 176.600 0.039 0.000 0.898 81 E CA -0.602 55.801 56.400 0.005 0.000 0.764 81 E CB 1.967 31.740 29.700 0.122 0.000 1.216 81 E HN 0.625 nan 8.360 nan 0.000 0.419 82 L N 3.198 124.430 121.223 0.014 0.000 2.334 82 L HA 0.672 5.012 4.340 0.000 0.000 0.273 82 L C -0.795 176.098 176.870 0.037 0.000 1.013 82 L CA -1.291 53.539 54.840 -0.016 0.000 0.816 82 L CB 2.041 44.091 42.059 -0.015 0.000 1.278 82 L HN 0.366 nan 8.230 nan 0.000 0.431 83 V N 2.518 122.395 119.914 -0.061 0.000 2.447 83 V HA 0.405 4.525 4.120 0.000 0.000 0.292 83 V C -0.533 175.557 176.094 -0.005 0.000 1.021 83 V CA -0.400 61.937 62.300 0.062 0.000 0.850 83 V CB 1.320 33.180 31.823 0.061 0.000 1.005 83 V HN 0.398 nan 8.190 nan 0.000 0.426 84 F N 2.509 122.565 119.950 0.176 0.000 2.411 84 F HA 0.760 5.287 4.527 0.000 0.000 0.324 84 F C 0.456 176.339 175.800 0.138 0.000 1.086 84 F CA -0.910 57.205 58.000 0.191 0.000 1.028 84 F CB 1.416 40.596 39.000 0.301 0.000 1.284 84 F HN 0.592 nan 8.300 nan 0.000 0.501 85 E N -0.964 119.434 120.200 0.330 0.000 2.260 85 E HA 0.446 4.796 4.350 0.000 0.000 0.266 85 E C -0.620 176.079 176.600 0.165 0.000 0.887 85 E CA -0.719 55.799 56.400 0.196 0.000 0.777 85 E CB 2.177 31.960 29.700 0.139 0.000 1.205 85 E HN 0.440 nan 8.360 nan 0.000 0.414 86 E N 2.799 123.064 120.200 0.108 0.000 2.551 86 E HA 0.220 4.570 4.350 0.000 0.000 0.286 86 E C -0.208 176.424 176.600 0.053 0.000 0.719 86 E CA 0.173 56.610 56.400 0.062 0.000 1.509 86 E CB 0.342 30.051 29.700 0.015 0.000 1.531 86 E HN 0.548 nan 8.360 nan 0.000 0.526 87 N N 0.592 119.313 118.700 0.034 0.000 3.105 87 N HA 0.227 4.967 4.740 0.000 0.000 0.256 87 N C -0.322 175.209 175.510 0.034 0.000 1.174 87 N CA 0.657 53.725 53.050 0.031 0.000 1.030 87 N CB 0.942 39.440 38.487 0.018 0.000 1.305 87 N HN 0.589 nan 8.380 nan 0.000 0.509 88 G N 0.810 109.636 108.800 0.044 0.000 2.175 88 G HA2 -0.265 3.695 3.960 0.000 0.000 0.265 88 G HA3 -0.265 3.695 3.960 0.000 0.000 0.265 88 G C 0.178 175.105 174.900 0.044 0.000 0.979 88 G CA 0.416 45.542 45.100 0.043 0.000 0.663 88 G HN 0.413 nan 8.290 nan 0.000 0.533 89 E N 0.246 120.475 120.200 0.048 0.000 2.227 89 E HA 0.559 4.909 4.350 0.000 0.000 0.268 89 E C 0.067 176.711 176.600 0.074 0.000 0.990 89 E CA -0.483 55.947 56.400 0.049 0.000 0.856 89 E CB 1.126 30.846 29.700 0.033 0.000 1.159 89 E HN 0.513 nan 8.360 nan 0.000 0.401 90 E N 1.353 121.600 120.200 0.077 0.000 2.199 90 E HA 0.361 4.711 4.350 0.000 0.000 0.265 90 E C -0.630 176.045 176.600 0.125 0.000 0.882 90 E CA -0.667 55.800 56.400 0.111 0.000 0.759 90 E CB 1.401 31.156 29.700 0.092 0.000 1.148 90 E HN 0.204 nan 8.360 nan 0.000 0.412 91 I N 2.691 123.379 120.570 0.197 0.000 2.362 91 I HA 0.275 4.445 4.170 0.000 0.000 0.289 91 I C -0.066 176.239 176.117 0.314 0.000 0.994 91 I CA -0.597 60.831 61.300 0.213 0.000 1.158 91 I CB 1.280 39.394 38.000 0.189 0.000 1.315 91 I HN 0.347 nan 8.210 nan 0.000 0.451 92 T N 5.665 120.357 114.554 0.230 0.000 2.786 92 T HA 0.614 4.964 4.350 0.000 0.000 0.283 92 T C -0.030 174.786 174.700 0.194 0.000 0.992 92 T CA -0.501 61.725 62.100 0.210 0.000 0.954 92 T CB 2.042 70.985 68.868 0.126 0.000 0.934 92 T HN 0.241 nan 8.240 nan 0.000 0.440 93 V N 2.409 122.434 119.914 0.185 0.000 2.555 93 V HA 0.926 5.046 4.120 0.000 0.000 0.302 93 V C -0.102 175.974 176.094 -0.029 0.000 1.038 93 V CA -0.667 61.672 62.300 0.065 0.000 0.887 93 V CB 1.478 33.264 31.823 -0.062 0.000 0.991 93 V HN 1.137 nan 8.190 nan 0.000 0.434 94 A N 4.787 127.579 122.820 -0.048 0.000 2.587 94 A HA 0.964 5.284 4.320 0.000 0.000 0.293 94 A C -0.913 176.564 177.584 -0.178 0.000 1.087 94 A CA -0.828 51.095 52.037 -0.189 0.000 0.692 94 A CB 2.164 20.983 19.000 -0.302 0.000 1.291 94 A HN 0.774 nan 8.150 nan 0.000 0.407 95 R N 0.815 121.087 120.500 -0.380 0.000 2.604 95 R HA 0.559 4.899 4.340 0.000 0.000 0.281 95 R C -1.652 174.471 176.300 -0.295 0.000 1.020 95 R CA -0.218 55.603 56.100 -0.465 0.000 0.899 95 R CB 1.780 31.536 30.300 -0.907 0.000 1.205 95 R HN 0.854 nan 8.270 nan 0.000 0.450 96 E N 5.311 125.457 120.200 -0.089 0.000 2.244 96 E HA 0.236 4.586 4.350 0.000 0.000 0.260 96 E C -1.601 175.143 176.600 0.241 0.000 0.884 96 E CA -0.597 55.927 56.400 0.206 0.000 0.777 96 E CB 1.585 31.495 29.700 0.350 0.000 1.197 96 E HN 0.473 nan 8.360 nan 0.000 0.416 97 L N 5.140 126.616 121.223 0.421 0.000 2.276 97 L HA 0.473 4.813 4.340 0.000 0.000 0.286 97 L C -0.622 176.464 176.870 0.360 0.000 1.024 97 L CA -0.513 54.559 54.840 0.388 0.000 0.826 97 L CB 0.811 43.209 42.059 0.565 0.000 1.211 97 L HN 0.529 nan 8.230 nan 0.000 0.422 98 K N 3.327 123.906 120.400 0.299 0.000 2.098 98 K HA 0.312 4.632 4.320 0.000 0.000 0.257 98 K C 0.805 177.517 176.600 0.187 0.000 0.999 98 K CA -0.785 55.632 56.287 0.217 0.000 0.924 98 K CB 1.376 33.969 32.500 0.154 0.000 1.028 98 K HN 0.504 nan 8.250 nan 0.000 0.466 99 R N 0.608 121.067 120.500 -0.068 0.000 2.152 99 R HA -0.113 4.227 4.340 0.000 0.000 0.232 99 R C 2.085 177.980 176.300 -0.674 0.000 1.117 99 R CA 1.915 57.672 56.100 -0.573 0.000 0.981 99 R CB -0.529 29.539 30.300 -0.387 0.000 0.870 99 R HN 0.901 nan 8.270 nan 0.000 0.451 100 T N -3.251 111.196 114.554 -0.178 0.000 2.881 100 T HA -0.061 4.289 4.350 0.000 0.000 0.270 100 T C 1.485 176.275 174.700 0.151 0.000 1.068 100 T CA 1.748 63.823 62.100 -0.042 0.000 1.131 100 T CB 0.101 68.984 68.868 0.024 0.000 0.871 100 T HN 0.411 nan 8.240 nan 0.000 0.479 101 G N 0.714 109.730 108.800 0.361 0.000 2.336 101 G HA2 -0.186 3.775 3.960 0.000 0.000 0.194 101 G HA3 -0.186 3.775 3.960 0.000 0.000 0.194 101 G C -0.067 175.003 174.900 0.283 0.000 0.999 101 G CA 0.099 45.513 45.100 0.524 0.000 0.669 101 G HN 0.789 nan 8.290 nan 0.000 0.482 102 E N 1.185 121.513 120.200 0.214 0.000 2.059 102 E HA 0.279 4.629 4.350 0.000 0.000 0.262 102 E C 0.113 176.801 176.600 0.147 0.000 1.230 102 E CA -0.225 56.264 56.400 0.149 0.000 0.951 102 E CB -0.302 29.471 29.700 0.122 0.000 1.038 102 E HN 0.415 nan 8.360 nan 0.000 0.425 103 N N 3.115 121.878 118.700 0.104 0.000 2.473 103 N HA 0.249 4.989 4.740 0.000 0.000 0.291 103 N C -1.375 174.126 175.510 -0.014 0.000 1.083 103 N CA -0.250 52.825 53.050 0.042 0.000 0.951 103 N CB 1.725 40.217 38.487 0.009 0.000 1.164 103 N HN 0.370 nan 8.380 nan 0.000 0.480 104 T N 1.591 116.080 114.554 -0.108 0.000 3.097 104 T HA 0.362 4.712 4.350 0.000 0.000 0.332 104 T C -1.706 172.840 174.700 -0.257 0.000 1.269 104 T CA -0.543 61.485 62.100 -0.121 0.000 1.076 104 T CB 0.060 68.881 68.868 -0.077 0.000 1.209 104 T HN 0.335 nan 8.240 nan 0.000 0.474 105 Y N 2.246 122.426 120.300 -0.200 0.000 2.453 105 Y HA 0.754 5.304 4.550 0.000 0.000 0.326 105 Y C -0.445 175.311 175.900 -0.240 0.000 1.186 105 Y CA -0.636 57.380 58.100 -0.140 0.000 1.200 105 Y CB 1.295 39.659 38.460 -0.160 0.000 1.247 105 Y HN 0.643 nan 8.280 nan 0.000 0.482 106 Y N 1.082 121.414 120.300 0.053 0.000 2.553 106 Y HA 0.640 5.190 4.550 0.000 0.000 0.347 106 Y C -0.997 174.921 175.900 0.031 0.000 1.019 106 Y CA -1.296 56.825 58.100 0.035 0.000 1.032 106 Y CB 2.051 40.523 38.460 0.020 0.000 1.284 106 Y HN 0.435 nan 8.280 nan 0.000 0.466 107 L N 2.835 124.173 121.223 0.192 0.000 2.504 107 L HA 0.408 4.748 4.340 0.000 0.000 0.265 107 L C -0.907 176.038 176.870 0.125 0.000 0.975 107 L CA -0.399 54.522 54.840 0.134 0.000 0.864 107 L CB 0.867 42.977 42.059 0.085 0.000 1.212 107 L HN 0.907 nan 8.230 nan 0.000 0.416 108 N N 3.601 122.377 118.700 0.127 0.000 2.740 108 N HA -0.206 4.534 4.740 0.000 0.000 0.248 108 N C 0.828 176.402 175.510 0.108 0.000 1.062 108 N CA 1.214 54.326 53.050 0.103 0.000 0.704 108 N CB -0.774 37.758 38.487 0.076 0.000 0.968 108 N HN 1.099 nan 8.380 nan 0.000 0.547 109 G N -2.544 106.345 108.800 0.148 0.000 2.179 109 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 109 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 109 G C -0.035 175.001 174.900 0.226 0.000 0.977 109 G CA 0.372 45.574 45.100 0.169 0.000 0.641 109 G HN 0.550 nan 8.290 nan 0.000 0.533 110 S N 2.673 118.489 115.700 0.193 0.000 2.473 110 S HA 0.654 5.124 4.470 0.000 0.000 0.307 110 S C -2.238 172.378 174.600 0.027 0.000 1.094 110 S CA -1.014 57.256 58.200 0.116 0.000 1.070 110 S CB 2.815 66.050 63.200 0.058 0.000 1.019 110 S HN 0.298 nan 8.310 nan 0.000 0.480 111 P HA 0.176 nan 4.420 nan 0.000 0.265 111 P C -0.674 176.526 177.300 -0.166 0.000 1.193 111 P CA 0.036 62.923 63.100 -0.354 0.000 0.765 111 P CB 0.738 32.255 31.700 -0.306 0.000 0.823 112 V N 3.065 122.888 119.914 -0.153 0.000 3.204 112 V HA 0.362 4.482 4.120 0.000 0.000 0.298 112 V C -0.223 175.825 176.094 -0.075 0.000 1.328 112 V CA -1.230 61.023 62.300 -0.079 0.000 1.035 112 V CB 2.597 34.394 31.823 -0.043 0.000 1.095 112 V HN 0.548 nan 8.190 nan 0.000 0.442 113 R N 2.188 122.633 120.500 -0.091 0.000 2.694 113 R HA 0.270 4.610 4.340 0.000 0.000 0.268 113 R C 1.116 177.260 176.300 -0.259 0.000 1.061 113 R CA 0.261 56.280 56.100 -0.135 0.000 1.133 113 R CB 0.673 30.911 30.300 -0.104 0.000 1.020 113 R HN 0.858 nan 8.270 nan 0.000 0.475 114 L N 3.419 124.368 121.223 -0.456 0.000 2.042 114 L HA -0.211 4.129 4.340 0.000 0.000 0.210 114 L C 2.309 178.965 176.870 -0.356 0.000 1.076 114 L CA 1.757 56.154 54.840 -0.738 0.000 0.749 114 L CB -0.279 41.267 42.059 -0.855 0.000 0.893 114 L HN 0.760 nan 8.230 nan 0.000 0.432 115 K N -0.199 120.065 120.400 -0.227 0.000 2.113 115 K HA -0.257 4.063 4.320 0.000 0.000 0.208 115 K C 1.595 178.137 176.600 -0.096 0.000 1.047 115 K CA 1.992 58.200 56.287 -0.132 0.000 0.928 115 K CB -0.167 32.274 32.500 -0.098 0.000 0.716 115 K HN 0.484 nan 8.250 nan 0.000 0.446 116 D N 0.444 120.783 120.400 -0.101 0.000 2.178 116 D HA -0.150 4.490 4.640 0.000 0.000 0.201 116 D C 1.927 178.212 176.300 -0.024 0.000 0.980 116 D CA 0.980 54.944 54.000 -0.060 0.000 0.842 116 D CB 0.004 40.769 40.800 -0.058 0.000 0.948 116 D HN 0.213 nan 8.370 nan 0.000 0.472 117 I N 1.177 121.721 120.570 -0.043 0.000 2.202 117 I HA -0.183 3.987 4.170 0.000 0.000 0.242 117 I C 2.534 178.758 176.117 0.179 0.000 1.091 117 I CA 0.938 62.267 61.300 0.048 0.000 1.368 117 I CB -0.114 37.827 38.000 -0.098 0.000 1.058 117 I HN -0.143 nan 8.210 nan 0.000 0.410 118 R N 0.373 120.919 120.500 0.076 0.000 2.096 118 R HA -0.206 4.134 4.340 0.000 0.000 0.240 118 R C 1.905 178.247 176.300 0.071 0.000 1.139 118 R CA 1.885 58.035 56.100 0.083 0.000 0.952 118 R CB -0.733 29.559 30.300 -0.013 0.000 0.854 118 R HN 0.398 nan 8.270 nan 0.000 0.436 119 D N 0.059 120.470 120.400 0.020 0.000 2.104 119 D HA -0.168 4.472 4.640 0.000 0.000 0.194 119 D C 1.870 178.149 176.300 -0.035 0.000 0.994 119 D CA 1.049 55.039 54.000 -0.016 0.000 0.830 119 D CB -0.301 40.478 40.800 -0.034 0.000 0.959 119 D HN -0.017 nan 8.370 nan 0.000 0.452 120 R N -0.049 120.434 120.500 -0.029 0.000 2.200 120 R HA -0.073 4.267 4.340 0.000 0.000 0.234 120 R C 0.090 176.117 176.300 -0.454 0.000 1.127 120 R CA 0.679 56.657 56.100 -0.203 0.000 0.989 120 R CB -0.517 29.673 30.300 -0.183 0.000 0.869 120 R HN 0.099 nan 8.270 nan 0.000 0.459 121 F N -0.477 119.415 119.950 -0.095 0.000 2.438 121 F HA 0.471 4.998 4.527 0.000 0.000 0.315 121 F C 1.048 176.755 175.800 -0.154 0.000 1.258 121 F CA -0.299 57.611 58.000 -0.150 0.000 1.180 121 F CB 0.495 39.398 39.000 -0.161 0.000 1.412 121 F HN 0.008 nan 8.300 nan 0.000 0.544 122 A N 1.407 124.196 122.820 -0.052 0.000 1.830 122 A HA 0.022 4.342 4.320 0.000 0.000 0.214 122 A C 2.150 179.712 177.584 -0.036 0.000 1.218 122 A CA 1.306 53.315 52.037 -0.047 0.000 0.628 122 A CB -1.218 17.747 19.000 -0.059 0.000 0.860 122 A HN 0.597 nan 8.150 nan 0.000 0.454 123 G N 0.394 109.178 108.800 -0.028 0.000 3.263 123 G HA2 0.410 4.370 3.960 0.000 0.000 0.246 123 G HA3 0.410 4.370 3.960 0.000 0.000 0.246 123 G C 0.237 175.158 174.900 0.036 0.000 0.982 123 G CA 0.767 45.875 45.100 0.013 0.000 1.897 123 G HN 0.965 nan 8.290 nan 0.000 0.624 124 T N -4.327 110.208 114.554 -0.032 0.000 2.900 124 T HA 0.533 4.883 4.350 0.000 0.000 0.303 124 T C 1.235 175.644 174.700 -0.484 0.000 1.142 124 T CA 0.083 62.057 62.100 -0.211 0.000 1.007 124 T CB 1.747 70.458 68.868 -0.262 0.000 1.156 124 T HN 0.102 nan 8.240 nan 0.000 0.490 125 G N 0.670 108.774 108.800 -1.160 0.000 2.443 125 G HA2 0.111 4.071 3.960 0.000 0.000 0.219 125 G HA3 0.111 4.071 3.960 0.000 0.000 0.219 125 G C 0.720 174.960 174.900 -1.101 0.000 1.131 125 G CA -0.089 44.223 45.100 -1.314 0.000 0.775 125 G HN 0.826 nan 8.290 nan 0.000 0.547 126 L N 0.855 121.416 121.223 -1.104 0.000 2.706 126 L HA 0.200 4.540 4.340 0.000 0.000 0.282 126 L C 1.732 177.902 176.870 -1.167 0.000 1.219 126 L CA 0.963 54.949 54.840 -1.423 0.000 0.935 126 L CB -0.141 41.013 42.059 -1.509 0.000 1.204 126 L HN 0.404 nan 8.230 nan 0.000 0.491 127 G N 1.888 109.907 108.800 -1.303 0.000 2.659 127 G HA2 -0.318 3.642 3.960 0.000 0.000 0.212 127 G HA3 -0.318 3.642 3.960 0.000 0.000 0.212 127 G C 0.532 175.161 174.900 -0.451 0.000 1.226 127 G CA 0.498 45.311 45.100 -0.479 0.000 0.739 127 G HN 0.608 nan 8.290 nan 0.000 0.528 128 V N -0.670 118.927 119.914 -0.528 0.000 2.561 128 V HA 0.354 4.475 4.120 0.000 0.000 0.206 128 V C 2.218 178.189 176.094 -0.206 0.000 1.143 128 V CA 2.231 64.368 62.300 -0.271 0.000 1.198 128 V CB -0.875 30.844 31.823 -0.172 0.000 0.784 128 V HN 0.516 nan 8.190 nan 0.000 0.494 129 D N -1.486 118.817 120.400 -0.162 0.000 2.354 129 D HA 0.006 4.646 4.640 0.000 0.000 0.209 129 D C 0.525 176.883 176.300 0.097 0.000 1.015 129 D CA -0.226 53.788 54.000 0.024 0.000 0.867 129 D CB -0.261 40.586 40.800 0.078 0.000 0.933 129 D HN 0.478 nan 8.370 nan 0.000 0.520 130 F N 0.813 120.642 119.950 -0.202 0.000 2.688 130 F HA -0.250 4.277 4.527 0.000 0.000 0.276 130 F C 0.412 176.050 175.800 -0.270 0.000 1.034 130 F CA -0.038 57.766 58.000 -0.326 0.000 0.991 130 F CB -2.515 36.363 39.000 -0.203 0.000 1.119 130 F HN 0.145 nan 8.300 nan 0.000 0.837 131 Y N -2.403 117.841 120.300 -0.093 0.000 2.546 131 Y HA 0.190 4.740 4.550 0.000 0.000 0.287 131 Y C 1.596 177.343 175.900 -0.255 0.000 1.158 131 Y CA 0.618 58.666 58.100 -0.087 0.000 1.307 131 Y CB -0.785 37.642 38.460 -0.056 0.000 1.036 131 Y HN 0.172 nan 8.280 nan 0.000 0.532 132 S N 0.990 116.295 115.700 -0.658 0.000 2.428 132 S HA 0.066 4.536 4.470 0.000 0.000 0.230 132 S C 0.707 175.045 174.600 -0.437 0.000 1.014 132 S CA 0.355 57.982 58.200 -0.954 0.000 0.957 132 S CB -0.147 62.476 63.200 -0.963 0.000 0.784 132 S HN 0.261 nan 8.310 nan 0.000 0.499 133 I N 3.049 123.534 120.570 -0.141 0.000 2.301 133 I HA 0.344 4.514 4.170 0.000 0.000 0.292 133 I C -0.496 175.665 176.117 0.073 0.000 1.046 133 I CA -0.336 60.979 61.300 0.025 0.000 1.282 133 I CB 0.191 38.206 38.000 0.025 0.000 1.409 133 I HN -0.080 nan 8.210 nan 0.000 0.484 134 V N 5.703 125.702 119.914 0.142 0.000 2.540 134 V HA 0.820 4.940 4.120 0.000 0.000 0.302 134 V C 0.553 176.724 176.094 0.128 0.000 1.035 134 V CA -0.450 61.944 62.300 0.156 0.000 0.873 134 V CB 1.937 33.901 31.823 0.235 0.000 0.992 134 V HN 0.916 nan 8.190 nan 0.000 0.428 135 G N 1.828 110.681 108.800 0.088 0.000 2.644 135 G HA2 0.472 4.432 3.960 0.000 0.000 0.307 135 G HA3 0.472 4.432 3.960 0.000 0.000 0.307 135 G C 0.225 175.149 174.900 0.039 0.000 1.250 135 G CA -0.321 44.817 45.100 0.064 0.000 0.996 135 G HN 0.532 nan 8.290 nan 0.000 0.489 136 Q N -0.207 119.606 119.800 0.022 0.000 2.268 136 Q HA -0.067 4.273 4.340 0.000 0.000 0.210 136 Q C 2.235 178.237 176.000 0.005 0.000 0.988 136 Q CA 2.838 58.641 55.803 0.001 0.000 0.883 136 Q CB -0.724 28.013 28.738 -0.001 0.000 0.911 136 Q HN 0.642 nan 8.270 nan 0.000 0.430 137 G N -0.499 108.311 108.800 0.016 0.000 2.464 137 G HA2 -0.300 3.660 3.960 0.000 0.000 0.214 137 G HA3 -0.300 3.660 3.960 0.000 0.000 0.214 137 G C 1.195 176.107 174.900 0.021 0.000 1.218 137 G CA 0.782 45.892 45.100 0.017 0.000 0.794 137 G HN 0.411 nan 8.290 nan 0.000 0.542 138 Q N 0.159 119.980 119.800 0.034 0.000 2.197 138 Q HA -0.074 4.266 4.340 0.000 0.000 0.207 138 Q C 2.534 178.551 176.000 0.029 0.000 0.984 138 Q CA 0.940 56.768 55.803 0.042 0.000 0.869 138 Q CB -0.288 28.492 28.738 0.070 0.000 0.906 138 Q HN 0.432 nan 8.270 nan 0.000 0.426 139 I N 0.917 121.497 120.570 0.016 0.000 2.163 139 I HA -0.256 3.914 4.170 0.000 0.000 0.243 139 I C 1.245 177.356 176.117 -0.010 0.000 1.085 139 I CA 1.559 62.854 61.300 -0.009 0.000 1.347 139 I CB -1.127 36.849 38.000 -0.039 0.000 1.044 139 I HN 0.241 nan 8.210 nan 0.000 0.408 140 D N 0.570 120.966 120.400 -0.007 0.000 2.144 140 D HA -0.140 4.500 4.640 0.000 0.000 0.200 140 D C 2.304 178.603 176.300 -0.002 0.000 0.978 140 D CA 0.990 54.987 54.000 -0.006 0.000 0.833 140 D CB -0.295 40.502 40.800 -0.004 0.000 0.961 140 D HN 0.238 nan 8.370 nan 0.000 0.470 141 R N -0.095 120.408 120.500 0.004 0.000 2.276 141 R HA 0.107 4.447 4.340 0.000 0.000 0.203 141 R C 1.619 177.920 176.300 0.001 0.000 1.017 141 R CA 0.296 56.400 56.100 0.006 0.000 1.010 141 R CB 0.200 30.508 30.300 0.013 0.000 0.900 141 R HN 0.195 nan 8.270 nan 0.000 0.469 142 I N -0.705 119.865 120.570 -0.000 0.000 3.035 142 I HA -0.055 4.115 4.170 0.000 0.000 0.271 142 I C 1.598 177.699 176.117 -0.026 0.000 1.190 142 I CA 0.823 62.118 61.300 -0.009 0.000 1.472 142 I CB -0.051 37.949 38.000 0.001 0.000 1.116 142 I HN -0.076 nan 8.210 nan 0.000 0.443 143 V N 1.135 121.036 119.914 -0.020 0.000 3.217 143 V HA -0.071 4.049 4.120 0.000 0.000 0.264 143 V C 0.968 177.049 176.094 -0.023 0.000 1.135 143 V CA 1.204 63.490 62.300 -0.025 0.000 1.142 143 V CB -0.833 30.983 31.823 -0.011 0.000 0.754 143 V HN 0.468 nan 8.190 nan 0.000 0.484 144 N N -0.172 118.517 118.700 -0.017 0.000 2.351 144 N HA 0.462 5.202 4.740 0.000 0.000 0.254 144 N C 0.174 175.676 175.510 -0.014 0.000 1.241 144 N CA 0.016 53.057 53.050 -0.013 0.000 0.883 144 N CB 0.989 39.472 38.487 -0.007 0.000 1.202 144 N HN 0.395 nan 8.380 nan 0.000 0.512 1024 Q N 1.256 121.312 119.800 0.426 0.000 2.170 1024 Q HA -0.104 4.236 4.340 0.000 0.000 0.203 1024 Q C 1.749 177.821 176.000 0.119 0.000 0.976 1024 Q CA 1.996 57.965 55.803 0.275 0.000 0.858 1024 Q CB -0.129 28.695 28.738 0.143 0.000 0.907 1024 Q HN 0.484 nan 8.270 nan 0.000 0.433 1025 R N -0.245 120.304 120.500 0.081 0.000 2.120 1025 R HA -0.087 4.253 4.340 0.000 0.000 0.234 1025 R C 2.129 178.432 176.300 0.005 0.000 1.123 1025 R CA 1.105 57.222 56.100 0.029 0.000 0.975 1025 R CB -0.237 30.078 30.300 0.025 0.000 0.866 1025 R HN 0.098 nan 8.270 nan 0.000 0.446 1026 V N 1.284 121.195 119.914 -0.005 0.000 2.249 1026 V HA -0.197 3.923 4.120 0.000 0.000 0.239 1026 V C 1.990 178.067 176.094 -0.028 0.000 1.038 1026 V CA 1.733 64.010 62.300 -0.038 0.000 1.005 1026 V CB -0.747 31.004 31.823 -0.120 0.000 0.646 1026 V HN 0.391 nan 8.190 nan 0.000 0.455 1027 N N -0.368 118.279 118.700 -0.089 0.000 2.258 1027 N HA -0.284 4.456 4.740 0.000 0.000 0.187 1027 N C 1.916 177.472 175.510 0.078 0.000 1.012 1027 N CA 1.511 54.553 53.050 -0.014 0.000 0.870 1027 N CB 0.057 38.530 38.487 -0.023 0.000 0.977 1027 N HN 0.600 nan 8.380 nan 0.000 0.434 1028 E N -0.483 119.737 120.200 0.034 0.000 2.112 1028 E HA -0.043 4.307 4.350 0.000 0.000 0.190 1028 E C 1.661 178.210 176.600 -0.085 0.000 0.979 1028 E CA 0.635 57.035 56.400 -0.001 0.000 0.814 1028 E CB 0.153 29.852 29.700 -0.001 0.000 0.762 1028 E HN 0.210 nan 8.360 nan 0.000 0.460 1029 S N -0.016 115.607 115.700 -0.129 0.000 2.395 1029 S HA -0.079 4.391 4.470 0.000 0.000 0.225 1029 S C 1.398 175.718 174.600 -0.467 0.000 1.027 1029 S CA 0.458 58.426 58.200 -0.386 0.000 0.965 1029 S CB -0.290 62.713 63.200 -0.328 0.000 0.812 1029 S HN 0.362 nan 8.310 nan 0.000 0.482 1030 F N 3.350 123.169 119.950 -0.219 0.000 2.126 1030 F HA -0.186 4.341 4.527 0.000 0.000 0.299 1030 F C 1.938 177.717 175.800 -0.035 0.000 1.096 1030 F CA 1.680 59.654 58.000 -0.045 0.000 1.255 1030 F CB -0.762 38.234 39.000 -0.006 0.000 0.997 1030 F HN 0.198 nan 8.300 nan 0.000 0.479 1031 N N 0.184 118.812 118.700 -0.119 0.000 2.058 1031 N HA -0.225 4.515 4.740 0.000 0.000 0.191 1031 N C 2.179 177.584 175.510 -0.175 0.000 1.037 1031 N CA 1.679 54.636 53.050 -0.154 0.000 0.848 1031 N CB -0.361 38.103 38.487 -0.038 0.000 1.021 1031 N HN 0.272 nan 8.380 nan 0.000 0.422 1032 R N -1.112 119.258 120.500 -0.216 0.000 2.103 1032 R HA -0.146 4.194 4.340 0.000 0.000 0.242 1032 R C 1.602 177.870 176.300 -0.054 0.000 1.142 1032 R CA 1.662 57.653 56.100 -0.182 0.000 0.960 1032 R CB -0.324 29.801 30.300 -0.292 0.000 0.858 1032 R HN 0.256 nan 8.270 nan 0.000 0.439 1033 F N 0.468 120.368 119.950 -0.084 0.000 2.186 1033 F HA -0.120 4.407 4.527 0.000 0.000 0.299 1033 F C 2.211 177.926 175.800 -0.142 0.000 1.090 1033 F CA 0.452 58.398 58.000 -0.090 0.000 1.307 1033 F CB -0.526 38.460 39.000 -0.024 0.000 1.019 1033 F HN 0.011 nan 8.300 nan 0.000 0.489 1034 I N -0.758 119.788 120.570 -0.040 0.000 2.286 1034 I HA -0.230 3.940 4.170 0.000 0.000 0.248 1034 I C 2.362 178.546 176.117 0.111 0.000 1.115 1034 I CA 1.099 62.388 61.300 -0.017 0.000 1.392 1034 I CB -1.523 36.351 38.000 -0.210 0.000 1.065 1034 I HN 0.060 nan 8.210 nan 0.000 0.418 1035 S N 1.094 116.815 115.700 0.035 0.000 2.368 1035 S HA -0.150 4.320 4.470 0.000 0.000 0.225 1035 S C 1.983 176.577 174.600 -0.009 0.000 1.030 1035 S CA 1.015 59.246 58.200 0.050 0.000 0.999 1035 S CB -0.456 62.759 63.200 0.024 0.000 0.844 1035 S HN 0.346 nan 8.310 nan 0.000 0.459 1036 L N 1.898 123.096 121.223 -0.042 0.000 2.042 1036 L HA -0.020 4.320 4.340 0.000 0.000 0.210 1036 L C 1.928 178.575 176.870 -0.373 0.000 1.076 1036 L CA 1.600 56.347 54.840 -0.154 0.000 0.749 1036 L CB -0.704 41.327 42.059 -0.047 0.000 0.893 1036 L HN 0.283 nan 8.230 nan 0.000 0.432 1037 L N -1.628 119.410 121.223 -0.309 0.000 2.046 1037 L HA -0.188 4.152 4.340 0.000 0.000 0.208 1037 L C 1.653 178.053 176.870 -0.783 0.000 1.077 1037 L CA 1.388 55.884 54.840 -0.573 0.000 0.747 1037 L CB -0.311 41.369 42.059 -0.632 0.000 0.896 1037 L HN 0.231 nan 8.230 nan 0.000 0.432 1038 F N -2.488 117.331 119.950 -0.218 0.000 2.653 1038 F HA 0.228 4.755 4.527 0.000 0.000 0.304 1038 F C -0.027 175.824 175.800 0.086 0.000 1.092 1038 F CA -0.556 57.399 58.000 -0.075 0.000 1.279 1038 F CB 0.118 39.108 39.000 -0.016 0.000 1.044 1038 F HN -0.173 nan 8.300 nan 0.000 0.564 1039 F N 0.869 120.892 119.950 0.123 0.000 3.056 1039 F HA -0.109 4.418 4.527 0.000 0.000 0.301 1039 F C 1.177 177.031 175.800 0.091 0.000 0.907 1039 F CA 0.635 58.688 58.000 0.088 0.000 1.113 1039 F CB -1.403 37.644 39.000 0.078 0.000 1.123 1039 F HN 0.244 nan 8.300 nan 0.000 0.661 1040 G N -1.945 106.977 108.800 0.204 0.000 3.259 1040 G HA2 0.227 4.187 3.960 0.000 0.000 0.217 1040 G HA3 0.227 4.187 3.960 0.000 0.000 0.217 1040 G C 0.919 175.872 174.900 0.089 0.000 0.993 1040 G CA -0.067 45.118 45.100 0.142 0.000 0.836 1040 G HN 1.027 nan 8.290 nan 0.000 0.514 1041 G N -0.045 108.807 108.800 0.087 0.000 2.394 1041 G HA2 0.478 4.438 3.960 0.000 0.000 0.256 1041 G HA3 0.478 4.438 3.960 0.000 0.000 0.256 1041 G C -0.054 174.847 174.900 0.002 0.000 1.504 1041 G CA 0.728 45.836 45.100 0.014 0.000 1.051 1041 G HN 0.527 nan 8.290 nan 0.000 0.550 1042 E N -2.468 117.714 120.200 -0.031 0.000 2.412 1042 E HA 0.530 4.880 4.350 0.000 0.000 0.279 1042 E C -0.867 175.708 176.600 -0.043 0.000 0.984 1042 E CA -0.818 55.567 56.400 -0.025 0.000 0.788 1042 E CB 2.133 31.830 29.700 -0.004 0.000 1.277 1042 E HN 0.687 nan 8.360 nan 0.000 0.455 1043 G N 1.149 109.928 108.800 -0.034 0.000 2.617 1043 G HA2 0.661 4.621 3.960 0.000 0.000 0.306 1043 G HA3 0.661 4.621 3.960 0.000 0.000 0.306 1043 G C -1.022 174.024 174.900 0.244 0.000 1.360 1043 G CA -0.554 44.557 45.100 0.019 0.000 0.983 1043 G HN 0.230 nan 8.290 nan 0.000 0.496 1044 R N 1.196 121.896 120.500 0.333 0.000 2.686 1044 R HA 0.683 5.023 4.340 0.000 0.000 0.286 1044 R C -0.646 175.736 176.300 0.137 0.000 0.969 1044 R CA -0.677 55.556 56.100 0.222 0.000 0.898 1044 R CB 2.457 32.827 30.300 0.116 0.000 1.183 1044 R HN 0.384 nan 8.270 nan 0.000 0.456 1061 I N 1.663 122.220 120.570 -0.021 0.000 2.474 1061 I HA 0.407 4.577 4.170 0.000 0.000 0.294 1061 I C -0.340 175.814 176.117 0.061 0.000 1.005 1061 I CA -0.577 60.730 61.300 0.012 0.000 1.113 1061 I CB 2.023 40.036 38.000 0.022 0.000 1.289 1061 I HN 0.257 nan 8.210 nan 0.000 0.436 1062 S N 6.539 122.300 115.700 0.102 0.000 2.502 1062 S HA 0.642 5.112 4.470 0.000 0.000 0.304 1062 S C -0.512 174.143 174.600 0.090 0.000 1.097 1062 S CA -0.475 57.770 58.200 0.075 0.000 1.045 1062 S CB 1.420 64.653 63.200 0.055 0.000 1.019 1062 S HN 0.353 nan 8.310 nan 0.000 0.481 1063 I N 3.067 123.649 120.570 0.021 0.000 2.439 1063 I HA 0.405 4.575 4.170 0.000 0.000 0.285 1063 I C -0.131 175.915 176.117 -0.119 0.000 1.021 1063 I CA -0.425 60.843 61.300 -0.053 0.000 1.091 1063 I CB 1.498 39.440 38.000 -0.097 0.000 1.242 1063 I HN 0.357 nan 8.210 nan 0.000 0.439 1064 R N 6.210 126.641 120.500 -0.115 0.000 2.246 1064 R HA 0.400 4.740 4.340 0.000 0.000 0.332 1064 R C -0.598 175.608 176.300 -0.157 0.000 0.974 1064 R CA -0.729 55.306 56.100 -0.110 0.000 0.837 1064 R CB 0.951 31.221 30.300 -0.050 0.000 1.145 1064 R HN 0.427 nan 8.270 nan 0.000 0.467 1065 K N 5.012 125.290 120.400 -0.202 0.000 2.219 1065 K HA 0.124 4.444 4.320 0.000 0.000 0.258 1065 K C -1.473 175.095 176.600 -0.053 0.000 1.008 1065 K CA -1.292 54.880 56.287 -0.191 0.000 0.928 1065 K CB 0.491 32.877 32.500 -0.190 0.000 0.983 1065 K HN 0.350 nan 8.250 nan 0.000 0.484 1066 P HA -0.250 nan 4.420 nan 0.000 0.207 1066 P C 0.873 178.190 177.300 0.027 0.000 0.954 1066 P CA 1.884 65.011 63.100 0.045 0.000 0.990 1066 P CB -0.138 31.620 31.700 0.096 0.000 0.721 1067 G N -0.817 108.003 108.800 0.033 0.000 2.807 1067 G HA2 -0.100 3.860 3.960 0.000 0.000 0.207 1067 G HA3 -0.100 3.860 3.960 0.000 0.000 0.207 1067 G C 1.075 175.982 174.900 0.011 0.000 1.151 1067 G CA 0.065 45.178 45.100 0.023 0.000 0.800 1067 G HN 0.229 nan 8.290 nan 0.000 0.523 1068 R N -1.046 119.454 120.500 -0.000 0.000 2.867 1068 R HA 0.611 4.951 4.340 0.000 0.000 0.227 1068 R C -0.284 176.007 176.300 -0.015 0.000 1.372 1068 R CA -0.875 55.219 56.100 -0.011 0.000 1.083 1068 R CB 0.878 31.163 30.300 -0.024 0.000 1.596 1068 R HN 0.093 nan 8.270 nan 0.000 0.522 1069 R N 0.025 120.515 120.500 -0.018 0.000 2.782 1069 R HA 0.143 4.483 4.340 0.000 0.000 0.258 1069 R C -0.747 175.539 176.300 -0.024 0.000 1.055 1069 R CA -0.534 55.557 56.100 -0.015 0.000 1.065 1069 R CB 0.900 31.195 30.300 -0.009 0.000 1.172 1069 R HN 0.442 nan 8.270 nan 0.000 0.510 1070 D N 0.699 121.089 120.400 -0.017 0.000 2.429 1070 D HA -0.029 4.611 4.640 0.000 0.000 0.233 1070 D C -0.809 175.478 176.300 -0.021 0.000 1.202 1070 D CA 1.346 55.336 54.000 -0.017 0.000 0.879 1070 D CB 0.596 41.393 40.800 -0.004 0.000 1.212 1070 D HN 0.282 nan 8.370 nan 0.000 0.465 1071 Q N 0.266 120.053 119.800 -0.022 0.000 2.472 1071 Q HA 0.311 4.651 4.340 0.000 0.000 0.281 1071 Q C -1.514 174.482 176.000 -0.008 0.000 0.997 1071 Q CA -0.933 54.858 55.803 -0.021 0.000 0.828 1071 Q CB 1.378 30.090 28.738 -0.044 0.000 1.443 1071 Q HN 0.115 nan 8.270 nan 0.000 0.390 1072 K N 1.653 122.052 120.400 -0.002 0.000 2.183 1072 K HA 0.200 4.520 4.320 0.000 0.000 0.274 1072 K C 0.575 177.182 176.600 0.011 0.000 1.009 1072 K CA -0.381 55.911 56.287 0.008 0.000 0.888 1072 K CB 1.041 33.545 32.500 0.007 0.000 1.078 1072 K HN 0.559 nan 8.250 nan 0.000 0.459 1073 L N 2.772 124.009 121.223 0.023 0.000 2.151 1073 L HA -0.278 4.062 4.340 0.000 0.000 0.215 1073 L C 1.869 178.752 176.870 0.022 0.000 1.084 1073 L CA 2.064 56.924 54.840 0.032 0.000 0.764 1073 L CB -0.920 41.166 42.059 0.045 0.000 0.891 1073 L HN 0.840 nan 8.230 nan 0.000 0.435 1074 S N -0.155 115.554 115.700 0.015 0.000 2.369 1074 S HA -0.158 4.312 4.470 0.000 0.000 0.225 1074 S C 1.518 176.125 174.600 0.012 0.000 1.043 1074 S CA 1.748 59.955 58.200 0.012 0.000 1.074 1074 S CB -0.557 62.648 63.200 0.008 0.000 0.962 1074 S HN 0.492 nan 8.310 nan 0.000 0.433 1075 L N 1.029 122.257 121.223 0.009 0.000 2.888 1075 L HA 0.515 4.855 4.340 0.000 0.000 0.237 1075 L C -0.192 176.684 176.870 0.010 0.000 1.288 1075 L CA 0.005 54.851 54.840 0.009 0.000 1.110 1075 L CB -1.747 40.315 42.059 0.006 0.000 1.441 1075 L HN 0.258 nan 8.230 nan 0.000 0.474 1076 L N 0.171 121.403 121.223 0.015 0.000 2.358 1076 L HA 0.558 4.898 4.340 0.000 0.000 0.268 1076 L C 1.027 177.916 176.870 0.031 0.000 1.032 1076 L CA 0.126 54.979 54.840 0.020 0.000 0.805 1076 L CB 1.860 43.934 42.059 0.025 0.000 1.253 1076 L HN 0.329 nan 8.230 nan 0.000 0.452 1077 S N 0.717 116.443 115.700 0.043 0.000 2.563 1077 S HA 0.157 4.627 4.470 0.000 0.000 0.269 1077 S C 1.247 175.870 174.600 0.038 0.000 1.364 1077 S CA 0.386 58.614 58.200 0.046 0.000 1.010 1077 S CB 0.571 63.810 63.200 0.064 0.000 0.877 1077 S HN 0.847 nan 8.310 nan 0.000 0.549 1078 G N 1.572 110.390 108.800 0.030 0.000 2.395 1078 G HA2 0.066 4.026 3.960 0.000 0.000 0.214 1078 G HA3 0.066 4.026 3.960 0.000 0.000 0.214 1078 G C 1.383 176.290 174.900 0.012 0.000 1.177 1078 G CA 0.556 45.668 45.100 0.019 0.000 0.794 1078 G HN 0.953 nan 8.290 nan 0.000 0.532 1079 G N 0.084 108.892 108.800 0.013 0.000 2.471 1079 G HA2 -0.040 3.920 3.960 0.000 0.000 0.219 1079 G HA3 -0.040 3.920 3.960 0.000 0.000 0.219 1079 G C 1.517 176.413 174.900 -0.007 0.000 1.125 1079 G CA 0.996 46.093 45.100 -0.006 0.000 0.775 1079 G HN 0.504 nan 8.290 nan 0.000 0.548 1080 E N 0.153 120.373 120.200 0.033 0.000 2.072 1080 E HA -0.000 4.350 4.350 0.000 0.000 0.190 1080 E C 2.425 179.073 176.600 0.080 0.000 0.982 1080 E CA 0.604 57.052 56.400 0.080 0.000 0.803 1080 E CB 0.044 29.833 29.700 0.148 0.000 0.755 1080 E HN 0.312 nan 8.360 nan 0.000 0.453 1081 K N 0.212 120.645 120.400 0.055 0.000 2.103 1081 K HA -0.168 4.152 4.320 0.000 0.000 0.207 1081 K C 2.106 178.718 176.600 0.020 0.000 1.048 1081 K CA 1.098 57.414 56.287 0.048 0.000 0.930 1081 K CB -0.139 32.379 32.500 0.029 0.000 0.716 1081 K HN 0.076 nan 8.250 nan 0.000 0.444 1082 A N 1.301 124.111 122.820 -0.017 0.000 1.883 1082 A HA -0.184 4.136 4.320 0.000 0.000 0.217 1082 A C 2.067 179.592 177.584 -0.097 0.000 1.186 1082 A CA 1.280 53.275 52.037 -0.070 0.000 0.624 1082 A CB -0.568 18.372 19.000 -0.099 0.000 0.822 1082 A HN 0.120 nan 8.150 nan 0.000 0.444 1083 L N -0.314 120.861 121.223 -0.080 0.000 1.970 1083 L HA -0.169 4.171 4.340 0.000 0.000 0.212 1083 L C 2.731 179.590 176.870 -0.017 0.000 1.071 1083 L CA 2.215 57.001 54.840 -0.090 0.000 0.751 1083 L CB -0.830 41.166 42.059 -0.105 0.000 0.889 1083 L HN 0.356 nan 8.230 nan 0.000 0.432 1084 V N -0.657 119.304 119.914 0.078 0.000 2.594 1084 V HA -0.151 3.969 4.120 0.000 0.000 0.253 1084 V C 2.232 178.436 176.094 0.183 0.000 1.069 1084 V CA 1.946 64.353 62.300 0.177 0.000 1.082 1084 V CB -0.888 31.084 31.823 0.248 0.000 0.680 1084 V HN 0.486 nan 8.190 nan 0.000 0.469 1085 G N 0.042 108.882 108.800 0.067 0.000 2.404 1085 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 1085 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 1085 G C 1.538 176.417 174.900 -0.035 0.000 1.174 1085 G CA 1.130 46.243 45.100 0.022 0.000 0.780 1085 G HN 0.537 nan 8.290 nan 0.000 0.537 1086 L N 0.785 121.927 121.223 -0.135 0.000 2.079 1086 L HA -0.096 4.244 4.340 0.000 0.000 0.210 1086 L C 3.398 180.078 176.870 -0.317 0.000 1.081 1086 L CA 0.997 55.641 54.840 -0.327 0.000 0.752 1086 L CB -0.329 41.498 42.059 -0.388 0.000 0.896 1086 L HN 0.316 nan 8.230 nan 0.000 0.433 1087 A N -0.292 122.518 122.820 -0.018 0.000 1.933 1087 A HA -0.202 4.118 4.320 0.000 0.000 0.218 1087 A C 2.303 180.146 177.584 0.432 0.000 1.175 1087 A CA 1.414 53.577 52.037 0.210 0.000 0.628 1087 A CB -0.621 18.499 19.000 0.199 0.000 0.814 1087 A HN 0.396 nan 8.150 nan 0.000 0.444 1088 L N -0.784 120.669 121.223 0.383 0.000 2.027 1088 L HA -0.104 4.236 4.340 0.000 0.000 0.206 1088 L C 2.530 179.508 176.870 0.179 0.000 1.074 1088 L CA 1.547 56.564 54.840 0.294 0.000 0.745 1088 L CB -0.264 41.831 42.059 0.059 0.000 0.898 1088 L HN 0.549 nan 8.230 nan 0.000 0.433 1089 L N -1.007 120.255 121.223 0.065 0.000 2.012 1089 L HA -0.300 4.040 4.340 0.000 0.000 0.210 1089 L C 2.542 179.513 176.870 0.169 0.000 1.073 1089 L CA 1.606 56.476 54.840 0.050 0.000 0.748 1089 L CB -0.321 41.694 42.059 -0.072 0.000 0.891 1089 L HN 0.142 nan 8.230 nan 0.000 0.431 1090 F N 0.271 120.295 119.950 0.123 0.000 2.171 1090 F HA -0.178 4.349 4.527 0.000 0.000 0.300 1090 F C 2.642 178.631 175.800 0.315 0.000 1.090 1090 F CA 0.861 58.922 58.000 0.102 0.000 1.293 1090 F CB -1.419 37.489 39.000 -0.153 0.000 1.013 1090 F HN 0.180 nan 8.300 nan 0.000 0.486 1091 A N 0.049 123.234 122.820 0.610 0.000 1.898 1091 A HA -0.110 4.210 4.320 0.000 0.000 0.216 1091 A C 2.254 179.972 177.584 0.222 0.000 1.181 1091 A CA 1.133 53.433 52.037 0.437 0.000 0.620 1091 A CB -1.103 18.133 19.000 0.393 0.000 0.819 1091 A HN 0.357 nan 8.150 nan 0.000 0.442 1092 L N -0.782 120.542 121.223 0.168 0.000 2.450 1092 L HA -0.105 4.235 4.340 0.000 0.000 0.224 1092 L C 2.335 179.262 176.870 0.096 0.000 1.149 1092 L CA 0.592 55.482 54.840 0.083 0.000 0.816 1092 L CB -0.446 41.646 42.059 0.055 0.000 0.932 1092 L HN 0.433 nan 8.230 nan 0.000 0.449 1093 M N -0.756 118.929 119.600 0.141 0.000 2.632 1093 M HA -0.175 4.305 4.480 0.000 0.000 0.256 1093 M C 1.741 178.105 176.300 0.106 0.000 1.080 1093 M CA 0.924 56.297 55.300 0.122 0.000 1.084 1093 M CB -0.104 32.508 32.600 0.021 0.000 1.439 1093 M HN 0.102 nan 8.290 nan 0.000 0.509 1094 E N 1.047 121.300 120.200 0.088 0.000 2.208 1094 E HA -0.091 4.259 4.350 0.000 0.000 0.193 1094 E C 1.469 178.088 176.600 0.031 0.000 0.988 1094 E CA 0.883 57.318 56.400 0.059 0.000 0.828 1094 E CB 0.035 29.762 29.700 0.046 0.000 0.763 1094 E HN 0.719 nan 8.360 nan 0.000 0.478 1095 I N -3.858 116.718 120.570 0.010 0.000 4.154 1095 I HA 0.327 4.497 4.170 0.000 0.000 0.334 1095 I C -0.039 176.024 176.117 -0.091 0.000 1.371 1095 I CA -0.193 61.089 61.300 -0.029 0.000 1.110 1095 I CB 0.562 38.539 38.000 -0.038 0.000 1.085 1095 I HN -0.210 nan 8.210 nan 0.000 0.398 1096 K N 2.544 122.906 120.400 -0.065 0.000 3.163 1096 K HA 0.452 4.772 4.320 0.000 0.000 0.186 1096 K C -2.591 174.121 176.600 0.186 0.000 1.111 1096 K CA -1.613 54.557 56.287 -0.195 0.000 0.918 1096 K CB 0.912 33.275 32.500 -0.229 0.000 1.059 1096 K HN 0.105 nan 8.250 nan 0.000 0.558 1097 P HA 0.050 nan 4.420 nan 0.000 0.270 1097 P C -0.506 176.953 177.300 0.266 0.000 1.223 1097 P CA -0.047 63.175 63.100 0.204 0.000 0.785 1097 P CB 0.976 32.738 31.700 0.102 0.000 0.923 1098 S N 0.734 116.538 115.700 0.173 0.000 2.608 1098 S HA 0.306 4.776 4.470 0.000 0.000 0.285 1098 S C -2.215 172.382 174.600 -0.005 0.000 1.108 1098 S CA -0.913 57.289 58.200 0.002 0.000 0.858 1098 S CB 0.530 63.628 63.200 -0.170 0.000 1.077 1098 S HN 0.235 nan 8.310 nan 0.000 0.450 1099 P HA 0.092 nan 4.420 nan 0.000 0.215 1099 P C 0.285 177.652 177.300 0.112 0.000 1.157 1099 P CA 1.386 64.532 63.100 0.077 0.000 0.868 1099 P CB -0.245 31.588 31.700 0.222 0.000 0.788 1100 F N -2.837 117.121 119.950 0.012 0.000 2.629 1100 F HA 0.728 5.255 4.527 0.000 0.000 0.316 1100 F C -1.267 174.508 175.800 -0.042 0.000 1.081 1100 F CA -2.222 55.745 58.000 -0.056 0.000 0.954 1100 F CB 0.591 39.529 39.000 -0.104 0.000 1.337 1100 F HN -0.303 nan 8.300 nan 0.000 0.474 1101 Y N 0.869 121.213 120.300 0.073 0.000 2.462 1101 Y HA 0.692 5.242 4.550 0.000 0.000 0.346 1101 Y C -0.991 175.102 175.900 0.321 0.000 0.976 1101 Y CA -1.171 56.992 58.100 0.104 0.000 1.044 1101 Y CB 2.512 40.963 38.460 -0.015 0.000 1.230 1101 Y HN 0.626 nan 8.280 nan 0.000 0.455 1102 V N 5.669 125.825 119.914 0.403 0.000 2.384 1102 V HA 0.377 4.497 4.120 0.000 0.000 0.287 1102 V C -0.565 175.740 176.094 0.351 0.000 1.020 1102 V CA -0.822 61.687 62.300 0.349 0.000 0.850 1102 V CB 1.329 33.300 31.823 0.246 0.000 0.987 1102 V HN 0.532 nan 8.190 nan 0.000 0.436 1103 L N 4.152 125.593 121.223 0.364 0.000 2.283 1103 L HA 0.472 4.813 4.340 0.000 0.000 0.281 1103 L C -0.330 176.674 176.870 0.223 0.000 1.033 1103 L CA -0.375 54.653 54.840 0.314 0.000 0.848 1103 L CB 1.211 43.500 42.059 0.384 0.000 1.226 1103 L HN 0.540 nan 8.230 nan 0.000 0.429 1104 D N 5.227 125.728 120.400 0.167 0.000 2.441 1104 D HA 0.048 4.688 4.640 0.000 0.000 0.221 1104 D C 0.209 176.568 176.300 0.098 0.000 1.156 1104 D CA 0.045 54.120 54.000 0.126 0.000 0.896 1104 D CB 0.470 41.330 40.800 0.100 0.000 1.028 1104 D HN 0.350 nan 8.370 nan 0.000 0.509 1105 E N 2.308 122.574 120.200 0.110 0.000 2.230 1105 E HA -0.122 4.228 4.350 0.000 0.000 0.206 1105 E C 0.109 176.739 176.600 0.049 0.000 1.309 1105 E CA 0.295 56.753 56.400 0.097 0.000 0.697 1105 E CB -1.275 28.468 29.700 0.072 0.000 1.146 1105 E HN 0.307 nan 8.360 nan 0.000 0.363 1106 V N -0.061 119.863 119.914 0.017 0.000 3.342 1106 V HA 0.000 4.120 4.120 0.000 0.000 0.322 1106 V C 1.289 177.247 176.094 -0.228 0.000 1.370 1106 V CA 0.915 63.157 62.300 -0.096 0.000 1.170 1106 V CB -0.047 31.701 31.823 -0.125 0.000 1.101 1106 V HN 0.326 nan 8.190 nan 0.000 0.442 1107 D N -1.445 118.879 120.400 -0.127 0.000 2.535 1107 D HA 0.085 4.725 4.640 0.000 0.000 0.229 1107 D C 1.219 177.479 176.300 -0.066 0.000 1.238 1107 D CA 0.206 54.111 54.000 -0.158 0.000 0.824 1107 D CB 0.719 41.480 40.800 -0.066 0.000 1.045 1107 D HN 0.301 nan 8.370 nan 0.000 0.500 1108 S N 2.391 118.077 115.700 -0.023 0.000 2.344 1108 S HA -0.073 4.397 4.470 0.000 0.000 0.217 1108 S C -0.375 174.217 174.600 -0.014 0.000 1.033 1108 S CA 1.114 59.324 58.200 0.018 0.000 1.017 1108 S CB -1.256 61.963 63.200 0.032 0.000 0.941 1108 S HN 0.374 nan 8.310 nan 0.000 0.430 1109 P HA 0.059 nan 4.420 nan 0.000 0.231 1109 P C -0.330 176.945 177.300 -0.042 0.000 1.158 1109 P CA 0.533 63.612 63.100 -0.034 0.000 0.763 1109 P CB -0.148 31.527 31.700 -0.042 0.000 0.805 1110 L N 2.034 123.219 121.223 -0.064 0.000 2.281 1110 L HA 0.178 4.518 4.340 0.000 0.000 0.285 1110 L C 0.793 177.651 176.870 -0.020 0.000 1.074 1110 L CA -0.315 54.489 54.840 -0.059 0.000 0.817 1110 L CB 0.352 42.352 42.059 -0.098 0.000 1.168 1110 L HN -0.013 nan 8.230 nan 0.000 0.434 1111 D N 0.391 120.794 120.400 0.005 0.000 2.478 1111 D HA 0.143 4.783 4.640 0.000 0.000 0.269 1111 D C 0.490 176.821 176.300 0.051 0.000 1.232 1111 D CA -0.505 53.513 54.000 0.030 0.000 1.059 1111 D CB 0.677 41.508 40.800 0.052 0.000 1.104 1111 D HN 0.362 nan 8.370 nan 0.000 0.566 1112 D N -1.663 118.776 120.400 0.066 0.000 2.149 1112 D HA -0.197 4.443 4.640 0.000 0.000 0.198 1112 D C 1.388 177.785 176.300 0.160 0.000 0.990 1112 D CA 1.067 55.118 54.000 0.084 0.000 0.839 1112 D CB -0.305 40.534 40.800 0.064 0.000 0.948 1112 D HN 0.399 nan 8.370 nan 0.000 0.460 1113 Y N 1.720 122.027 120.300 0.013 0.000 2.184 1113 Y HA -0.086 4.464 4.550 0.000 0.000 0.290 1113 Y C 1.866 177.772 175.900 0.011 0.000 1.129 1113 Y CA 1.095 59.206 58.100 0.019 0.000 1.144 1113 Y CB -0.497 37.979 38.460 0.027 0.000 0.995 1113 Y HN -0.069 nan 8.280 nan 0.000 0.513 1114 N N 0.464 119.147 118.700 -0.027 0.000 2.188 1114 N HA -0.131 4.609 4.740 0.000 0.000 0.184 1114 N C 1.993 177.469 175.510 -0.057 0.000 1.018 1114 N CA 1.273 54.230 53.050 -0.154 0.000 0.858 1114 N CB -0.569 37.856 38.487 -0.103 0.000 0.989 1114 N HN 0.436 nan 8.380 nan 0.000 0.426 1115 A N 1.159 123.992 122.820 0.022 0.000 1.908 1115 A HA -0.184 4.136 4.320 0.000 0.000 0.218 1115 A C 2.188 179.820 177.584 0.080 0.000 1.181 1115 A CA 1.684 53.768 52.037 0.079 0.000 0.627 1115 A CB -0.549 18.491 19.000 0.067 0.000 0.818 1115 A HN 0.251 nan 8.150 nan 0.000 0.445 1116 E N -0.110 120.127 120.200 0.062 0.000 2.204 1116 E HA -0.146 4.204 4.350 0.000 0.000 0.195 1116 E C 2.136 178.729 176.600 -0.012 0.000 0.990 1116 E CA 1.314 57.746 56.400 0.053 0.000 0.821 1116 E CB -0.151 29.630 29.700 0.134 0.000 0.750 1116 E HN 0.628 nan 8.360 nan 0.000 0.477 1117 R N -1.083 119.370 120.500 -0.077 0.000 2.075 1117 R HA -0.036 4.304 4.340 0.000 0.000 0.226 1117 R C 2.128 178.372 176.300 -0.094 0.000 1.114 1117 R CA 1.130 57.126 56.100 -0.174 0.000 0.972 1117 R CB -0.448 29.651 30.300 -0.335 0.000 0.869 1117 R HN 0.215 nan 8.270 nan 0.000 0.437 1118 F N 2.572 122.416 119.950 -0.177 0.000 2.202 1118 F HA -0.185 4.342 4.527 0.000 0.000 0.301 1118 F C 2.160 177.889 175.800 -0.119 0.000 1.082 1118 F CA 1.452 59.369 58.000 -0.139 0.000 1.313 1118 F CB -0.166 38.768 39.000 -0.111 0.000 1.024 1118 F HN -0.170 nan 8.300 nan 0.000 0.495 1119 K N 0.278 120.565 120.400 -0.188 0.000 2.057 1119 K HA -0.230 4.090 4.320 0.000 0.000 0.207 1119 K C 2.491 178.931 176.600 -0.267 0.000 1.049 1119 K CA 1.480 57.604 56.287 -0.271 0.000 0.931 1119 K CB -0.293 32.137 32.500 -0.117 0.000 0.714 1119 K HN 0.270 nan 8.250 nan 0.000 0.440 1120 R N 0.619 121.001 120.500 -0.198 0.000 2.115 1120 R HA -0.014 4.326 4.340 0.000 0.000 0.226 1120 R C 2.375 178.530 176.300 -0.242 0.000 1.100 1120 R CA 0.716 56.704 56.100 -0.186 0.000 0.980 1120 R CB -0.098 30.108 30.300 -0.157 0.000 0.875 1120 R HN 0.278 nan 8.270 nan 0.000 0.445 1121 L N 0.528 121.586 121.223 -0.274 0.000 2.044 1121 L HA -0.140 4.200 4.340 0.000 0.000 0.205 1121 L C 2.235 178.823 176.870 -0.471 0.000 1.075 1121 L CA 1.134 55.792 54.840 -0.303 0.000 0.747 1121 L CB -0.245 41.725 42.059 -0.149 0.000 0.903 1121 L HN 0.351 nan 8.230 nan 0.000 0.435 1122 L N -0.038 120.840 121.223 -0.575 0.000 2.013 1122 L HA -0.311 4.029 4.340 0.000 0.000 0.212 1122 L C 2.637 179.173 176.870 -0.556 0.000 1.073 1122 L CA 1.657 56.050 54.840 -0.746 0.000 0.753 1122 L CB -0.275 41.289 42.059 -0.824 0.000 0.890 1122 L HN 0.282 nan 8.230 nan 0.000 0.432 1123 K N -0.937 119.237 120.400 -0.377 0.000 2.209 1123 K HA -0.179 4.141 4.320 0.000 0.000 0.204 1123 K C 1.962 178.432 176.600 -0.216 0.000 1.048 1123 K CA 0.739 56.878 56.287 -0.247 0.000 0.940 1123 K CB 0.009 32.402 32.500 -0.177 0.000 0.729 1123 K HN 0.254 nan 8.250 nan 0.000 0.451 1124 E N 1.183 121.233 120.200 -0.250 0.000 2.076 1124 E HA -0.096 4.254 4.350 0.000 0.000 0.190 1124 E C 1.493 177.983 176.600 -0.184 0.000 0.979 1124 E CA 1.119 57.413 56.400 -0.176 0.000 0.807 1124 E CB 0.002 29.619 29.700 -0.140 0.000 0.761 1124 E HN 0.241 nan 8.360 nan 0.000 0.454 1125 N N 0.291 118.782 118.700 -0.349 0.000 2.216 1125 N HA -0.124 4.616 4.740 0.000 0.000 0.183 1125 N C 1.717 177.229 175.510 0.004 0.000 1.017 1125 N CA 1.400 54.289 53.050 -0.268 0.000 0.861 1125 N CB -0.211 37.845 38.487 -0.718 0.000 0.986 1125 N HN 0.070 nan 8.380 nan 0.000 0.428 1126 S N 0.386 116.065 115.700 -0.035 0.000 2.528 1126 S HA -0.111 4.359 4.470 0.000 0.000 0.244 1126 S C 1.434 176.033 174.600 -0.001 0.000 0.982 1126 S CA 0.850 59.122 58.200 0.121 0.000 0.953 1126 S CB -0.248 62.962 63.200 0.017 0.000 0.754 1126 S HN 0.254 nan 8.310 nan 0.000 0.529 1127 K N -0.117 120.206 120.400 -0.129 0.000 2.288 1127 K HA 0.025 4.345 4.320 0.000 0.000 0.201 1127 K C 1.178 177.457 176.600 -0.534 0.000 1.048 1127 K CA 1.130 57.214 56.287 -0.338 0.000 0.956 1127 K CB -0.092 32.134 32.500 -0.457 0.000 0.746 1127 K HN 0.568 nan 8.250 nan 0.000 0.461 1128 H N -1.395 117.703 119.070 0.047 0.000 3.398 1128 H HA 0.228 4.784 4.556 0.000 0.000 0.260 1128 H C -0.224 175.121 175.328 0.027 0.000 1.189 1128 H CA 0.159 56.230 56.048 0.039 0.000 1.145 1128 H CB 1.355 31.140 29.762 0.039 0.000 1.599 1128 H HN -0.097 nan 8.280 nan 0.000 0.615 1129 T N 1.630 116.236 114.554 0.086 0.000 2.909 1129 T HA 0.301 4.651 4.350 0.000 0.000 0.299 1129 T C -0.416 174.219 174.700 -0.108 0.000 1.073 1129 T CA -0.887 61.181 62.100 -0.054 0.000 0.999 1129 T CB 3.028 71.763 68.868 -0.222 0.000 1.098 1129 T HN 0.230 nan 8.240 nan 0.000 0.477 1130 Q N 1.827 121.545 119.800 -0.136 0.000 2.245 1130 Q HA 0.725 5.065 4.340 0.000 0.000 0.256 1130 Q C -1.570 174.336 176.000 -0.157 0.000 0.942 1130 Q CA -0.669 55.124 55.803 -0.016 0.000 0.896 1130 Q CB 1.038 29.824 28.738 0.079 0.000 1.272 1130 Q HN 0.475 nan 8.270 nan 0.000 0.442 1131 F N 1.824 121.860 119.950 0.143 0.000 2.532 1131 F HA 0.523 5.050 4.527 0.000 0.000 0.321 1131 F C -0.307 175.589 175.800 0.160 0.000 1.089 1131 F CA -1.076 57.038 58.000 0.190 0.000 0.926 1131 F CB 1.683 40.778 39.000 0.158 0.000 1.168 1131 F HN 0.459 nan 8.300 nan 0.000 0.459 1132 I N 3.978 124.752 120.570 0.340 0.000 2.371 1132 I HA 0.330 4.500 4.170 0.000 0.000 0.282 1132 I C -0.995 175.293 176.117 0.285 0.000 1.031 1132 I CA -0.670 60.781 61.300 0.252 0.000 1.180 1132 I CB 1.088 39.145 38.000 0.094 0.000 1.336 1132 I HN 0.205 nan 8.210 nan 0.000 0.467 1133 V N 7.496 127.567 119.914 0.262 0.000 2.370 1133 V HA 0.359 4.479 4.120 0.000 0.000 0.279 1133 V C 0.104 176.316 176.094 0.197 0.000 1.029 1133 V CA -0.602 61.842 62.300 0.240 0.000 0.870 1133 V CB 2.065 34.013 31.823 0.209 0.000 0.984 1133 V HN 0.565 nan 8.190 nan 0.000 0.451 1134 I N 4.803 125.487 120.570 0.189 0.000 2.330 1134 I HA 0.697 4.867 4.170 0.000 0.000 0.286 1134 I C -0.370 175.847 176.117 0.167 0.000 1.025 1134 I CA 0.445 61.842 61.300 0.162 0.000 1.197 1134 I CB 1.148 39.233 38.000 0.141 0.000 1.358 1134 I HN 0.706 nan 8.210 nan 0.000 0.467 1135 T N 4.993 119.652 114.554 0.174 0.000 2.864 1135 T HA 0.431 4.781 4.350 0.000 0.000 0.299 1135 T C 0.010 174.854 174.700 0.239 0.000 1.166 1135 T CA -0.441 61.788 62.100 0.215 0.000 1.007 1135 T CB 1.135 70.109 68.868 0.178 0.000 1.219 1135 T HN 0.753 nan 8.240 nan 0.000 0.506 1136 H N 1.580 120.684 119.070 0.057 0.000 2.785 1136 H HA 0.335 4.891 4.556 0.000 0.000 0.268 1136 H C -0.027 175.326 175.328 0.042 0.000 1.153 1136 H CA -0.503 55.572 56.048 0.045 0.000 1.111 1136 H CB -0.638 29.146 29.762 0.037 0.000 1.633 1136 H HN 0.478 nan 8.280 nan 0.000 0.576 1137 N N 1.683 120.270 118.700 -0.188 0.000 2.414 1137 N HA 0.077 4.817 4.740 0.000 0.000 0.256 1137 N C 0.723 176.200 175.510 -0.055 0.000 1.029 1137 N CA -0.379 52.559 53.050 -0.186 0.000 0.948 1137 N CB 1.064 39.482 38.487 -0.115 0.000 1.102 1137 N HN 0.095 nan 8.380 nan 0.000 0.496 1138 K N 3.003 123.373 120.400 -0.050 0.000 2.281 1138 K HA -0.081 4.239 4.320 0.000 0.000 0.203 1138 K C 1.174 177.772 176.600 -0.004 0.000 1.046 1138 K CA 0.854 57.132 56.287 -0.015 0.000 0.938 1138 K CB 0.076 32.568 32.500 -0.013 0.000 0.737 1138 K HN 0.648 nan 8.250 nan 0.000 0.458 1139 I N 0.346 120.916 120.570 0.000 0.000 2.333 1139 I HA -0.178 3.992 4.170 0.000 0.000 0.246 1139 I C 2.204 178.329 176.117 0.014 0.000 1.106 1139 I CA 1.090 62.398 61.300 0.013 0.000 1.411 1139 I CB -0.794 37.223 38.000 0.028 0.000 1.082 1139 I HN -0.088 nan 8.210 nan 0.000 0.420 1140 V N 0.955 120.892 119.914 0.037 0.000 2.343 1140 V HA -0.281 3.839 4.120 0.000 0.000 0.247 1140 V C 2.570 178.668 176.094 0.008 0.000 1.051 1140 V CA 1.606 63.933 62.300 0.045 0.000 1.036 1140 V CB -0.659 31.247 31.823 0.139 0.000 0.654 1140 V HN 0.344 nan 8.190 nan 0.000 0.451 1141 M N -0.518 119.094 119.600 0.019 0.000 2.426 1141 M HA -0.184 4.296 4.480 0.000 0.000 0.261 1141 M C 2.069 178.364 176.300 -0.009 0.000 1.068 1141 M CA 1.373 56.680 55.300 0.012 0.000 1.066 1141 M CB -0.455 32.156 32.600 0.017 0.000 1.399 1141 M HN 0.366 nan 8.290 nan 0.000 0.449 1142 E N 0.376 120.566 120.200 -0.017 0.000 2.106 1142 E HA -0.112 4.239 4.350 0.000 0.000 0.192 1142 E C 2.142 178.716 176.600 -0.045 0.000 0.984 1142 E CA 1.412 57.795 56.400 -0.027 0.000 0.806 1142 E CB -0.185 29.500 29.700 -0.024 0.000 0.750 1142 E HN 0.560 nan 8.360 nan 0.000 0.458 1143 A N 1.515 124.294 122.820 -0.068 0.000 2.066 1143 A HA 0.128 4.448 4.320 0.000 0.000 0.218 1143 A C 1.469 179.012 177.584 -0.068 0.000 1.157 1143 A CA 0.761 52.739 52.037 -0.098 0.000 0.670 1143 A CB -0.251 18.643 19.000 -0.178 0.000 0.804 1143 A HN 0.181 nan 8.150 nan 0.000 0.453 1144 A N 0.202 122.997 122.820 -0.041 0.000 2.498 1144 A HA 0.351 4.671 4.320 0.000 0.000 0.239 1144 A C 0.225 177.792 177.584 -0.028 0.000 1.068 1144 A CA 0.434 52.459 52.037 -0.020 0.000 0.766 1144 A CB 0.024 19.018 19.000 -0.010 0.000 1.003 1144 A HN 0.401 nan 8.150 nan 0.000 0.497 1145 D N 0.162 120.550 120.400 -0.020 0.000 2.392 1145 D HA 0.256 4.896 4.640 0.000 0.000 0.206 1145 D C -0.112 176.159 176.300 -0.047 0.000 1.046 1145 D CA 0.304 54.289 54.000 -0.026 0.000 0.865 1145 D CB 0.454 41.248 40.800 -0.009 0.000 0.969 1145 D HN 0.337 nan 8.370 nan 0.000 0.509 1146 L N 1.062 122.243 121.223 -0.069 0.000 2.470 1146 L HA 0.450 4.790 4.340 0.000 0.000 0.268 1146 L C -1.957 174.786 176.870 -0.211 0.000 0.964 1146 L CA -0.917 53.828 54.840 -0.158 0.000 0.839 1146 L CB 1.992 43.949 42.059 -0.170 0.000 1.276 1146 L HN -0.130 nan 8.230 nan 0.000 0.403 1147 L N 4.099 125.161 121.223 -0.267 0.000 2.346 1147 L HA 0.617 4.957 4.340 0.000 0.000 0.276 1147 L C -0.918 175.759 176.870 -0.322 0.000 1.006 1147 L CA -0.238 54.478 54.840 -0.207 0.000 0.817 1147 L CB 1.505 43.510 42.059 -0.090 0.000 1.272 1147 L HN 0.481 nan 8.230 nan 0.000 0.421 1148 H N 2.452 121.512 119.070 -0.016 0.000 2.589 1148 H HA 0.637 5.193 4.556 0.000 0.000 0.351 1148 H C -0.328 175.003 175.328 0.004 0.000 1.074 1148 H CA -0.740 55.292 56.048 -0.026 0.000 1.203 1148 H CB 2.051 31.776 29.762 -0.061 0.000 1.558 1148 H HN 0.719 nan 8.280 nan 0.000 0.522 1149 G N 1.573 110.459 108.800 0.144 0.000 2.372 1149 G HA2 0.500 4.460 3.960 0.000 0.000 0.323 1149 G HA3 0.500 4.460 3.960 0.000 0.000 0.323 1149 G C -0.444 174.499 174.900 0.072 0.000 1.152 1149 G CA -0.609 44.543 45.100 0.087 0.000 0.906 1149 G HN 0.436 nan 8.290 nan 0.000 0.460 1150 V N 0.338 120.289 119.914 0.061 0.000 2.495 1150 V HA 0.939 5.059 4.120 0.000 0.000 0.298 1150 V C -0.004 176.088 176.094 -0.004 0.000 1.031 1150 V CA -0.560 61.763 62.300 0.039 0.000 0.871 1150 V CB 1.084 32.956 31.823 0.082 0.000 0.988 1150 V HN 1.049 nan 8.190 nan 0.000 0.432 1151 T N 1.674 116.199 114.554 -0.047 0.000 2.909 1151 T HA 0.691 5.041 4.350 0.000 0.000 0.299 1151 T C -0.739 173.892 174.700 -0.114 0.000 1.073 1151 T CA -0.626 61.438 62.100 -0.061 0.000 0.999 1151 T CB 1.975 70.819 68.868 -0.041 0.000 1.098 1151 T HN 0.956 nan 8.240 nan 0.000 0.477 1152 M N 4.506 124.045 119.600 -0.101 0.000 2.047 1152 M HA 0.452 4.932 4.480 0.000 0.000 0.342 1152 M C -0.054 176.195 176.300 -0.085 0.000 1.058 1152 M CA -0.595 54.631 55.300 -0.122 0.000 0.991 1152 M CB 0.504 33.040 32.600 -0.106 0.000 1.474 1152 M HN 0.703 nan 8.290 nan 0.000 0.419 1153 V N 4.738 124.598 119.914 -0.089 0.000 2.231 1153 V HA -0.146 3.975 4.120 0.000 0.000 0.170 1153 V C 1.876 177.941 176.094 -0.047 0.000 0.905 1153 V CA 1.372 63.635 62.300 -0.061 0.000 1.206 1153 V CB -0.767 31.019 31.823 -0.061 0.000 0.736 1153 V HN 0.957 nan 8.190 nan 0.000 0.453 1154 N N 1.899 120.576 118.700 -0.038 0.000 2.094 1154 N HA -0.047 4.694 4.740 0.000 0.000 0.182 1154 N C 1.522 177.019 175.510 -0.021 0.000 1.083 1154 N CA 1.637 54.674 53.050 -0.022 0.000 0.931 1154 N CB -1.054 37.428 38.487 -0.009 0.000 1.056 1154 N HN 0.532 nan 8.380 nan 0.000 0.454 1155 G N 0.197 109.000 108.800 0.004 0.000 2.921 1155 G HA2 0.248 4.208 3.960 0.000 0.000 0.213 1155 G HA3 0.248 4.208 3.960 0.000 0.000 0.213 1155 G C 0.870 175.790 174.900 0.032 0.000 1.143 1155 G CA 0.415 45.529 45.100 0.022 0.000 0.764 1155 G HN 0.483 nan 8.290 nan 0.000 0.542 1156 V N -1.794 118.109 119.914 -0.018 0.000 3.441 1156 V HA 0.784 4.904 4.120 0.000 0.000 0.300 1156 V C 0.078 176.014 176.094 -0.264 0.000 1.062 1156 V CA -0.656 61.553 62.300 -0.151 0.000 1.064 1156 V CB 1.339 33.043 31.823 -0.198 0.000 1.197 1156 V HN -0.015 nan 8.190 nan 0.000 0.451 1157 S N -0.069 115.347 115.700 -0.475 0.000 2.638 1157 S HA 0.958 5.428 4.470 0.000 0.000 0.302 1157 S C -0.331 173.944 174.600 -0.541 0.000 1.096 1157 S CA -0.066 57.752 58.200 -0.636 0.000 0.953 1157 S CB 1.606 64.028 63.200 -1.297 0.000 1.107 1157 S HN 1.620 nan 8.310 nan 0.000 0.503 1158 A N 1.120 123.711 122.820 -0.383 0.000 2.594 1158 A HA 0.807 5.127 4.320 0.000 0.000 0.295 1158 A C -1.766 175.789 177.584 -0.048 0.000 1.071 1158 A CA -0.600 51.335 52.037 -0.170 0.000 0.685 1158 A CB 0.956 19.886 19.000 -0.116 0.000 1.285 1158 A HN 0.696 nan 8.150 nan 0.000 0.405 1159 I N 1.836 122.420 120.570 0.023 0.000 2.493 1159 I HA 0.359 4.529 4.170 0.000 0.000 0.279 1159 I C -1.143 174.982 176.117 0.014 0.000 1.045 1159 I CA -0.617 60.703 61.300 0.034 0.000 1.106 1159 I CB 1.717 39.729 38.000 0.021 0.000 1.216 1159 I HN 0.275 nan 8.210 nan 0.000 0.459 1160 V N 7.583 127.516 119.914 0.031 0.000 2.350 1160 V HA 0.344 4.464 4.120 0.000 0.000 0.285 1160 V C -1.917 174.220 176.094 0.071 0.000 1.014 1160 V CA -1.670 60.653 62.300 0.039 0.000 0.831 1160 V CB 1.505 33.338 31.823 0.016 0.000 1.000 1160 V HN 0.529 nan 8.190 nan 0.000 0.433 1161 P HA 0.079 nan 4.420 nan 0.000 0.264 1161 P C -0.503 176.815 177.300 0.031 0.000 1.179 1161 P CA 0.487 63.642 63.100 0.093 0.000 0.763 1161 P CB 0.942 32.685 31.700 0.071 0.000 0.806 1162 V N -1.243 118.677 119.914 0.010 0.000 3.040 1162 V HA 0.707 4.827 4.120 0.000 0.000 0.312 1162 V C -0.539 175.544 176.094 -0.018 0.000 1.115 1162 V CA -1.192 61.108 62.300 0.001 0.000 0.998 1162 V CB 2.114 33.943 31.823 0.010 0.000 1.042 1162 V HN 0.391 nan 8.190 nan 0.000 0.433 1163 E N 1.286 121.477 120.200 -0.015 0.000 2.183 1163 E HA 0.642 4.992 4.350 0.000 0.000 0.271 1163 E C -0.421 176.171 176.600 -0.014 0.000 0.919 1163 E CA -0.500 55.888 56.400 -0.020 0.000 0.781 1163 E CB 1.862 31.552 29.700 -0.017 0.000 1.140 1163 E HN 0.767 nan 8.360 nan 0.000 0.402 1164 V N 0.000 119.904 119.914 -0.016 0.000 2.409 1164 V HA 0.000 4.120 4.120 0.000 0.000 0.244 1164 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 1164 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 1164 V HN 0.000 nan 8.190 nan 0.000 0.556