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_A 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 0.000 176.440 176.300 0.233 0.000 1.140 1 M CA 0.000 55.393 55.300 0.154 0.000 0.988 1 M CB 0.000 32.673 32.600 0.122 0.000 1.302 2 R N 2.687 123.355 120.500 0.280 0.000 2.807 2 R HA 0.671 4.978 4.340 -0.054 0.000 0.276 2 R C -1.301 175.169 176.300 0.284 0.000 0.979 2 R CA -0.978 55.285 56.100 0.272 0.000 0.928 2 R CB 2.418 32.816 30.300 0.164 0.000 1.191 2 R HN 0.707 nan 8.270 nan 0.000 0.471 3 L N 2.607 123.892 121.223 0.103 0.000 2.319 3 L HA 0.205 4.513 4.340 -0.054 0.000 0.280 3 L C 0.235 177.009 176.870 -0.161 0.000 1.099 3 L CA 0.080 54.720 54.840 -0.334 0.000 0.828 3 L CB 0.759 42.373 42.059 -0.742 0.000 1.150 3 L HN 0.616 nan 8.230 nan 0.000 0.442 4 K N 3.601 123.944 120.400 -0.094 0.000 2.367 4 K HA 0.280 4.568 4.320 -0.054 0.000 0.198 4 K C -0.256 176.448 176.600 0.173 0.000 1.132 4 K CA 0.704 57.042 56.287 0.084 0.000 0.941 4 K CB 0.629 33.171 32.500 0.070 0.000 1.052 4 K HN 0.508 nan 8.250 nan 0.000 0.507 5 K N 0.336 120.799 120.400 0.104 0.000 2.527 5 K HA 0.387 4.675 4.320 -0.054 0.000 0.260 5 K C -1.337 175.324 176.600 0.103 0.000 0.937 5 K CA -0.568 55.788 56.287 0.115 0.000 0.826 5 K CB 2.659 35.186 32.500 0.046 0.000 1.359 5 K HN -0.111 nan 8.250 nan 0.000 0.434 6 L N 2.929 124.222 121.223 0.116 0.000 2.362 6 L HA 0.507 4.815 4.340 -0.054 0.000 0.275 6 L C -1.756 175.145 176.870 0.050 0.000 0.998 6 L CA -0.911 53.970 54.840 0.068 0.000 0.820 6 L CB 1.186 43.300 42.059 0.091 0.000 1.270 6 L HN 0.738 nan 8.230 nan 0.000 0.415 7 Y N 5.385 125.638 120.300 -0.077 0.000 2.326 7 Y HA 0.556 5.075 4.550 -0.051 0.000 0.329 7 Y C -1.459 174.407 175.900 -0.058 0.000 0.973 7 Y CA -0.601 57.466 58.100 -0.056 0.000 1.162 7 Y CB 1.311 39.781 38.460 0.017 0.000 1.147 7 Y HN 0.451 nan 8.280 nan 0.000 0.456 8 L N 5.538 126.377 121.223 -0.639 0.000 2.322 8 L HA 0.642 4.949 4.340 -0.054 0.000 0.269 8 L C -0.971 175.517 176.870 -0.636 0.000 1.012 8 L CA -1.222 53.302 54.840 -0.527 0.000 0.815 8 L CB 1.878 43.631 42.059 -0.511 0.000 1.295 8 L HN 0.545 nan 8.230 nan 0.000 0.438 9 K N 1.169 121.397 120.400 -0.286 0.000 2.536 9 K HA 0.375 4.663 4.320 -0.054 0.000 0.335 9 K C -0.304 176.274 176.600 -0.036 0.000 1.390 9 K CA 0.465 56.631 56.287 -0.201 0.000 1.083 9 K CB 0.316 32.674 32.500 -0.236 0.000 1.416 9 K HN 0.696 nan 8.250 nan 0.000 0.509 10 G N 2.651 111.415 108.800 -0.060 0.000 2.131 10 G HA2 -0.233 3.694 3.960 -0.054 0.000 0.223 10 G HA3 -0.233 3.694 3.960 -0.054 0.000 0.223 10 G C -0.644 174.287 174.900 0.052 0.000 0.990 10 G CA 0.037 45.144 45.100 0.011 0.000 0.671 10 G HN 0.505 nan 8.290 nan 0.000 0.521 11 F N 2.556 122.432 119.950 -0.124 0.000 2.385 11 F HA 0.593 5.091 4.527 -0.048 0.000 0.360 11 F C 1.258 177.022 175.800 -0.060 0.000 1.122 11 F CA -0.280 57.600 58.000 -0.200 0.000 1.090 11 F CB 0.427 39.242 39.000 -0.308 0.000 1.150 11 F HN 0.357 nan 8.300 nan 0.000 0.472 12 K N 1.481 121.494 120.400 -0.646 0.000 1.931 12 K HA -0.342 3.945 4.320 -0.054 0.000 0.126 12 K C 1.367 177.936 176.600 -0.051 0.000 1.372 12 K CA 1.761 57.795 56.287 -0.422 0.000 0.483 12 K CB -1.482 30.631 32.500 -0.645 0.000 0.562 12 K HN 0.696 nan 8.250 nan 0.000 0.923 13 S N 0.735 116.427 115.700 -0.014 0.000 2.537 13 S HA -0.081 4.356 4.470 -0.054 0.000 0.240 13 S C 0.609 175.059 174.600 -0.248 0.000 0.981 13 S CA 0.756 58.923 58.200 -0.055 0.000 0.948 13 S CB -0.337 62.781 63.200 -0.137 0.000 0.759 13 S HN 0.329 nan 8.310 nan 0.000 0.531 14 F N 2.303 122.150 119.950 -0.172 0.000 2.451 14 F HA 0.551 5.049 4.527 -0.048 0.000 0.356 14 F C 1.602 177.077 175.800 -0.543 0.000 1.178 14 F CA -0.798 57.041 58.000 -0.268 0.000 1.210 14 F CB 0.412 39.319 39.000 -0.156 0.000 1.504 14 F HN 0.172 nan 8.300 nan 0.000 0.598 15 G N 2.679 110.926 108.800 -0.921 0.000 2.408 15 G HA2 -0.049 3.878 3.960 -0.054 0.000 0.215 15 G HA3 -0.049 3.878 3.960 -0.054 0.000 0.215 15 G C 0.861 175.330 174.900 -0.720 0.000 1.156 15 G CA -0.095 43.966 45.100 -1.731 0.000 0.793 15 G HN 0.326 nan 8.290 nan 0.000 0.535 16 R N 0.473 120.724 120.500 -0.416 0.000 2.486 16 R HA 0.377 4.685 4.340 -0.054 0.000 0.286 16 R C -2.681 173.527 176.300 -0.153 0.000 0.999 16 R CA -1.923 54.049 56.100 -0.214 0.000 0.993 16 R CB 0.919 31.131 30.300 -0.146 0.000 1.084 16 R HN -0.047 nan 8.270 nan 0.000 0.487 17 P HA -0.033 nan 4.420 nan 0.000 0.258 17 P C -1.040 176.180 177.300 -0.133 0.000 1.187 17 P CA 0.717 63.718 63.100 -0.165 0.000 0.767 17 P CB 0.598 32.288 31.700 -0.016 0.000 0.770 18 S N 3.391 118.948 115.700 -0.238 0.000 2.537 18 S HA 0.651 5.088 4.470 -0.054 0.000 0.301 18 S C -0.799 173.721 174.600 -0.133 0.000 1.092 18 S CA -0.663 57.465 58.200 -0.121 0.000 1.048 18 S CB 1.003 64.191 63.200 -0.020 0.000 1.053 18 S HN 0.328 nan 8.310 nan 0.000 0.501 19 L N 3.828 125.022 121.223 -0.048 0.000 2.446 19 L HA 0.585 4.892 4.340 -0.054 0.000 0.268 19 L C -1.625 175.165 176.870 -0.134 0.000 0.975 19 L CA -0.319 54.520 54.840 -0.001 0.000 0.848 19 L CB 0.859 42.976 42.059 0.096 0.000 1.225 19 L HN 0.695 nan 8.230 nan 0.000 0.410 20 I N 3.373 123.802 120.570 -0.234 0.000 2.460 20 I HA 0.583 4.720 4.170 -0.054 0.000 0.298 20 I C 0.731 176.591 176.117 -0.429 0.000 0.989 20 I CA -0.592 60.417 61.300 -0.485 0.000 1.173 20 I CB 2.163 39.727 38.000 -0.726 0.000 1.338 20 I HN 0.639 nan 8.210 nan 0.000 0.456 21 G N 4.112 112.690 108.800 -0.370 0.000 2.454 21 G HA2 0.748 4.676 3.960 -0.054 0.000 0.329 21 G HA3 0.748 4.676 3.960 -0.054 0.000 0.329 21 G C -1.410 173.256 174.900 -0.390 0.000 1.177 21 G CA -0.313 44.657 45.100 -0.218 0.000 0.951 21 G HN 0.327 nan 8.290 nan 0.000 0.485 22 F N -0.197 119.776 119.950 0.039 0.000 2.551 22 F HA 0.556 5.050 4.527 -0.055 0.000 0.316 22 F C 0.695 176.504 175.800 0.015 0.000 1.089 22 F CA -0.737 57.276 58.000 0.022 0.000 0.915 22 F CB 2.541 41.506 39.000 -0.058 0.000 1.186 22 F HN 0.469 nan 8.300 nan 0.000 0.456 23 S N 0.789 116.610 115.700 0.202 0.000 2.603 23 S HA 0.080 4.517 4.470 -0.054 0.000 0.268 23 S C 0.874 175.551 174.600 0.128 0.000 1.317 23 S CA -0.552 57.719 58.200 0.118 0.000 1.012 23 S CB 0.498 63.745 63.200 0.077 0.000 0.926 23 S HN 0.673 nan 8.310 nan 0.000 0.539 24 D N 2.171 122.625 120.400 0.091 0.000 2.348 24 D HA 0.017 4.624 4.640 -0.054 0.000 0.216 24 D C 1.340 177.691 176.300 0.086 0.000 0.970 24 D CA 0.898 54.949 54.000 0.085 0.000 0.889 24 D CB 0.307 41.145 40.800 0.064 0.000 0.912 24 D HN 0.443 nan 8.370 nan 0.000 0.524 25 R N -0.142 120.412 120.500 0.089 0.000 2.366 25 R HA 0.325 4.633 4.340 -0.054 0.000 0.113 25 R C 0.063 176.460 176.300 0.161 0.000 1.519 25 R CA -0.464 55.700 56.100 0.106 0.000 1.310 25 R CB -0.002 30.329 30.300 0.052 0.000 1.109 25 R HN -0.210 nan 8.270 nan 0.000 0.432 26 V N 2.499 122.486 119.914 0.121 0.000 2.461 26 V HA 0.239 4.326 4.120 -0.054 0.000 0.275 26 V C -0.313 175.850 176.094 0.116 0.000 1.047 26 V CA 0.076 62.456 62.300 0.133 0.000 0.955 26 V CB 1.247 33.090 31.823 0.033 0.000 0.988 26 V HN 0.525 nan 8.190 nan 0.000 0.471 27 T N 4.447 119.104 114.554 0.171 0.000 2.812 27 T HA 0.703 5.021 4.350 -0.054 0.000 0.282 27 T C -0.119 174.678 174.700 0.162 0.000 0.990 27 T CA -0.328 61.869 62.100 0.161 0.000 0.960 27 T CB 1.628 70.682 68.868 0.309 0.000 0.948 27 T HN 0.877 nan 8.240 nan 0.000 0.438 28 A N 3.644 126.522 122.820 0.096 0.000 2.303 28 A HA 0.780 5.068 4.320 -0.054 0.000 0.320 28 A C -0.352 177.305 177.584 0.122 0.000 1.192 28 A CA -0.715 51.388 52.037 0.110 0.000 0.821 28 A CB 0.347 19.389 19.000 0.070 0.000 1.188 28 A HN 0.899 nan 8.150 nan 0.000 0.492 29 I N 3.791 124.454 120.570 0.155 0.000 2.306 29 I HA 0.326 4.464 4.170 -0.054 0.000 0.288 29 I C -0.590 175.606 176.117 0.132 0.000 1.036 29 I CA -0.384 61.011 61.300 0.159 0.000 1.221 29 I CB 1.229 39.327 38.000 0.163 0.000 1.385 29 I HN 0.346 nan 8.210 nan 0.000 0.472 30 V N 4.756 124.740 119.914 0.117 0.000 2.881 30 V HA 0.993 5.081 4.120 -0.054 0.000 0.316 30 V C 0.364 176.511 176.094 0.089 0.000 1.070 30 V CA -0.605 61.757 62.300 0.103 0.000 0.976 30 V CB 1.795 33.670 31.823 0.087 0.000 1.038 30 V HN 0.929 nan 8.190 nan 0.000 0.446 31 G N 2.096 110.944 108.800 0.080 0.000 2.358 31 G HA2 0.448 4.376 3.960 -0.054 0.000 0.301 31 G HA3 0.448 4.376 3.960 -0.054 0.000 0.301 31 G C -3.479 171.445 174.900 0.041 0.000 1.539 31 G CA -0.772 44.362 45.100 0.056 0.000 0.893 31 G HN 0.568 nan 8.290 nan 0.000 0.636 32 P HA 0.115 nan 4.420 nan 0.000 0.272 32 P C 0.925 178.220 177.300 -0.008 0.000 1.248 32 P CA -0.473 62.632 63.100 0.008 0.000 0.799 32 P CB 0.579 32.280 31.700 0.002 0.000 0.997 33 N N 0.007 118.694 118.700 -0.021 0.000 2.457 33 N HA -0.094 4.613 4.740 -0.054 0.000 0.180 33 N C 1.816 177.312 175.510 -0.023 0.000 1.050 33 N CA 0.888 53.919 53.050 -0.031 0.000 0.906 33 N CB -0.383 38.081 38.487 -0.038 0.000 0.968 33 N HN 0.488 nan 8.380 nan 0.000 0.445 34 G N 0.021 108.808 108.800 -0.021 0.000 2.513 34 G HA2 -0.232 3.695 3.960 -0.054 0.000 0.219 34 G HA3 -0.232 3.695 3.960 -0.054 0.000 0.219 34 G C 1.563 176.444 174.900 -0.031 0.000 1.160 34 G CA 0.923 46.007 45.100 -0.026 0.000 0.767 34 G HN 0.336 nan 8.290 nan 0.000 0.571 35 S N -0.461 115.223 115.700 -0.027 0.000 2.470 35 S HA 0.324 4.761 4.470 -0.054 0.000 0.222 35 S C 1.627 176.229 174.600 0.004 0.000 1.024 35 S CA 0.734 58.921 58.200 -0.022 0.000 0.931 35 S CB -0.160 63.023 63.200 -0.027 0.000 0.791 35 S HN 1.159 nan 8.310 nan 0.000 0.513 36 G N 3.270 112.071 108.800 0.001 0.000 2.357 36 G HA2 -0.308 3.620 3.960 -0.054 0.000 0.282 36 G HA3 -0.308 3.620 3.960 -0.054 0.000 0.282 36 G C 0.164 175.083 174.900 0.032 0.000 0.910 36 G CA 0.571 45.672 45.100 0.002 0.000 1.267 36 G HN 0.537 nan 8.290 nan 0.000 0.476 37 K N 0.469 120.901 120.400 0.053 0.000 2.738 37 K HA -0.046 4.241 4.320 -0.054 0.000 0.204 37 K C 2.120 178.794 176.600 0.124 0.000 0.978 37 K CA 1.080 57.429 56.287 0.104 0.000 0.960 37 K CB -0.654 31.916 32.500 0.116 0.000 0.791 37 K HN 0.740 nan 8.250 nan 0.000 0.481 38 S N 0.028 115.785 115.700 0.096 0.000 2.440 38 S HA -0.205 4.232 4.470 -0.054 0.000 0.238 38 S C 1.573 176.247 174.600 0.124 0.000 1.010 38 S CA 1.011 59.267 58.200 0.093 0.000 0.972 38 S CB -0.344 62.896 63.200 0.066 0.000 0.774 38 S HN 0.358 nan 8.310 nan 0.000 0.501 39 N N 1.777 120.580 118.700 0.171 0.000 2.348 39 N HA 0.077 4.784 4.740 -0.054 0.000 0.185 39 N C 1.416 177.057 175.510 0.218 0.000 1.019 39 N CA 1.128 54.325 53.050 0.246 0.000 0.880 39 N CB -0.520 38.172 38.487 0.341 0.000 0.965 39 N HN 0.549 nan 8.380 nan 0.000 0.437 40 I N -0.344 120.293 120.570 0.111 0.000 2.286 40 I HA -0.177 3.961 4.170 -0.054 0.000 0.245 40 I C 1.439 177.556 176.117 -0.001 0.000 1.104 40 I CA 0.613 61.893 61.300 -0.033 0.000 1.397 40 I CB -0.026 37.957 38.000 -0.027 0.000 1.072 40 I HN -0.004 nan 8.210 nan 0.000 0.417 41 I N 0.691 121.292 120.570 0.051 0.000 2.252 41 I HA -0.283 3.854 4.170 -0.054 0.000 0.245 41 I C 2.084 178.223 176.117 0.036 0.000 1.102 41 I CA 1.534 62.859 61.300 0.042 0.000 1.385 41 I CB -0.610 37.423 38.000 0.056 0.000 1.064 41 I HN 0.173 nan 8.210 nan 0.000 0.414 42 D N 0.678 121.134 120.400 0.093 0.000 2.123 42 D HA -0.204 4.404 4.640 -0.054 0.000 0.196 42 D C 2.299 178.686 176.300 0.146 0.000 0.992 42 D CA 1.703 55.799 54.000 0.161 0.000 0.833 42 D CB -0.221 40.742 40.800 0.272 0.000 0.954 42 D HN 0.370 nan 8.370 nan 0.000 0.455 43 A N 0.904 123.695 122.820 -0.048 0.000 1.908 43 A HA -0.169 4.118 4.320 -0.054 0.000 0.218 43 A C 2.418 179.907 177.584 -0.158 0.000 1.181 43 A CA 0.966 52.655 52.037 -0.580 0.000 0.627 43 A CB -0.729 17.825 19.000 -0.744 0.000 0.818 43 A HN 0.208 nan 8.150 nan 0.000 0.445 44 I N -0.666 119.883 120.570 -0.036 0.000 2.163 44 I HA -0.303 3.835 4.170 -0.054 0.000 0.243 44 I C 2.498 178.755 176.117 0.232 0.000 1.085 44 I CA 1.856 63.223 61.300 0.112 0.000 1.347 44 I CB -0.284 37.784 38.000 0.112 0.000 1.044 44 I HN 0.311 nan 8.210 nan 0.000 0.408 45 K N -0.467 119.963 120.400 0.049 0.000 2.097 45 K HA -0.229 4.058 4.320 -0.054 0.000 0.205 45 K C 1.893 178.593 176.600 0.167 0.000 1.050 45 K CA 1.582 57.787 56.287 -0.136 0.000 0.938 45 K CB -0.325 31.885 32.500 -0.484 0.000 0.718 45 K HN 0.310 nan 8.250 nan 0.000 0.442 46 W N 1.055 122.358 121.300 0.004 0.000 2.338 46 W HA -0.215 4.417 4.660 -0.047 0.000 0.304 46 W C 1.843 178.392 176.519 0.050 0.000 1.212 46 W CA 1.085 58.457 57.345 0.045 0.000 1.264 46 W CB -0.451 29.006 29.460 -0.006 0.000 1.142 46 W HN -0.164 nan 8.180 nan 0.000 0.512 47 V N 0.605 120.560 119.914 0.069 0.000 2.867 47 V HA -0.147 3.940 4.120 -0.054 0.000 0.260 47 V C 1.212 177.177 176.094 -0.214 0.000 1.099 47 V CA 1.361 63.553 62.300 -0.181 0.000 1.122 47 V CB -0.655 31.076 31.823 -0.153 0.000 0.708 47 V HN 0.062 nan 8.190 nan 0.000 0.490 48 F N -0.944 119.055 119.950 0.083 0.000 2.935 48 F HA 0.521 5.015 4.527 -0.055 0.000 0.167 48 F C 1.977 177.862 175.800 0.142 0.000 1.379 48 F CA 0.745 58.821 58.000 0.127 0.000 0.910 48 F CB -0.787 38.345 39.000 0.221 0.000 2.105 48 F HN -0.032 nan 8.300 nan 0.000 0.514 49 G N -0.640 108.444 108.800 0.474 0.000 2.607 49 G HA2 -0.012 3.915 3.960 -0.054 0.000 0.215 49 G HA3 -0.012 3.915 3.960 -0.054 0.000 0.215 49 G C 0.269 175.313 174.900 0.241 0.000 1.275 49 G CA 0.214 45.486 45.100 0.287 0.000 0.842 49 G HN 0.316 nan 8.290 nan 0.000 0.555 62 F N 4.689 124.657 119.950 0.029 0.000 2.805 62 F HA 0.053 4.545 4.527 -0.058 0.000 0.301 62 F C 0.835 176.624 175.800 -0.019 0.000 1.196 62 F CA 0.734 58.748 58.000 0.022 0.000 1.439 62 F CB -0.378 38.634 39.000 0.021 0.000 1.117 62 F HN 0.181 nan 8.300 nan 0.000 0.581 63 D N -0.930 119.552 120.400 0.136 0.000 2.379 63 D HA -0.168 4.439 4.640 -0.054 0.000 0.243 63 D C 1.665 177.933 176.300 -0.054 0.000 1.088 63 D CA 0.383 54.399 54.000 0.027 0.000 0.925 63 D CB -0.086 40.715 40.800 0.002 0.000 0.888 63 D HN 0.261 nan 8.370 nan 0.000 0.529 64 M N 0.342 119.915 119.600 -0.044 0.000 2.371 64 M HA 0.269 4.716 4.480 -0.054 0.000 0.246 64 M C -0.084 176.038 176.300 -0.298 0.000 1.103 64 M CA -0.058 55.094 55.300 -0.246 0.000 1.010 64 M CB 0.454 32.962 32.600 -0.153 0.000 1.457 64 M HN -0.096 nan 8.290 nan 0.000 0.486 65 I N 0.189 120.691 120.570 -0.114 0.000 2.404 65 I HA 0.209 4.347 4.170 -0.054 0.000 0.293 65 I C -0.470 175.649 176.117 0.004 0.000 0.992 65 I CA -1.188 60.072 61.300 -0.065 0.000 1.149 65 I CB 1.099 39.061 38.000 -0.063 0.000 1.315 65 I HN -0.095 nan 8.210 nan 0.000 0.446 66 F N 5.383 125.261 119.950 -0.122 0.000 2.548 66 F HA -0.078 4.434 4.527 -0.024 0.000 0.403 66 F C 1.226 176.983 175.800 -0.070 0.000 1.004 66 F CA 0.187 58.131 58.000 -0.094 0.000 1.177 66 F CB 0.695 39.655 39.000 -0.067 0.000 0.974 66 F HN 0.610 nan 8.300 nan 0.000 0.541 67 A N 4.503 127.011 122.820 -0.520 0.000 2.067 67 A HA 0.478 4.766 4.320 -0.054 0.000 0.217 67 A C 1.152 178.364 177.584 -0.620 0.000 1.156 67 A CA 0.932 52.688 52.037 -0.469 0.000 0.683 67 A CB -0.993 17.826 19.000 -0.302 0.000 0.808 67 A HN 1.785 nan 8.150 nan 0.000 0.455 68 G N -2.309 105.768 108.800 -1.205 0.000 2.375 68 G HA2 0.387 4.314 3.960 -0.054 0.000 0.663 68 G HA3 0.387 4.314 3.960 -0.054 0.000 0.663 68 G C -0.539 174.015 174.900 -0.576 0.000 1.391 68 G CA 0.022 44.682 45.100 -0.732 0.000 0.949 68 G HN 0.943 nan 8.290 nan 0.000 0.646 69 S N -1.348 114.232 115.700 -0.199 0.000 2.811 69 S HA 0.657 5.095 4.470 -0.054 0.000 0.311 69 S C 1.389 175.976 174.600 -0.022 0.000 1.152 69 S CA 0.641 58.831 58.200 -0.017 0.000 0.864 69 S CB 1.472 64.780 63.200 0.180 0.000 1.226 69 S HN 1.179 nan 8.310 nan 0.000 0.541 70 E N 0.820 121.021 120.200 0.001 0.000 2.333 70 E HA -0.126 4.191 4.350 -0.054 0.000 0.198 70 E C -0.175 176.424 176.600 -0.000 0.000 1.007 70 E CA 1.366 57.762 56.400 -0.007 0.000 0.845 70 E CB -0.502 29.196 29.700 -0.004 0.000 0.766 70 E HN 0.604 nan 8.360 nan 0.000 0.507 71 N N 0.037 118.746 118.700 0.016 0.000 2.471 71 N HA 0.201 4.908 4.740 -0.054 0.000 0.264 71 N C -1.091 174.443 175.510 0.040 0.000 1.493 71 N CA -0.221 52.840 53.050 0.018 0.000 0.932 71 N CB -0.343 38.153 38.487 0.014 0.000 1.405 71 N HN 0.030 nan 8.380 nan 0.000 0.505 72 L N 0.629 121.888 121.223 0.060 0.000 2.516 72 L HA 0.605 4.913 4.340 -0.054 0.000 0.267 72 L C -2.603 174.308 176.870 0.067 0.000 0.957 72 L CA -1.594 53.314 54.840 0.114 0.000 0.860 72 L CB 3.295 45.518 42.059 0.273 0.000 1.265 72 L HN -0.066 nan 8.230 nan 0.000 0.403 73 P HA 0.231 nan 4.420 nan 0.000 0.274 73 P C -2.671 174.613 177.300 -0.026 0.000 1.246 73 P CA -1.343 61.753 63.100 -0.007 0.000 0.795 73 P CB -0.180 31.523 31.700 0.005 0.000 1.006 74 P HA 0.032 nan 4.420 nan 0.000 0.268 74 P C -0.265 177.043 177.300 0.013 0.000 1.208 74 P CA 0.203 63.224 63.100 -0.132 0.000 0.777 74 P CB 0.185 31.807 31.700 -0.129 0.000 0.875 75 A N 2.107 124.986 122.820 0.098 0.000 2.371 75 A HA 0.449 4.736 4.320 -0.054 0.000 0.257 75 A C 1.728 179.329 177.584 0.028 0.000 1.089 75 A CA 0.156 52.266 52.037 0.120 0.000 0.794 75 A CB -0.337 18.780 19.000 0.196 0.000 1.029 75 A HN 0.634 nan 8.150 nan 0.000 0.488 76 G N 0.137 108.948 108.800 0.018 0.000 2.534 76 G HA2 0.310 4.238 3.960 -0.054 0.000 0.217 76 G HA3 0.310 4.238 3.960 -0.054 0.000 0.217 76 G C 0.552 175.432 174.900 -0.034 0.000 1.128 76 G CA 1.202 46.292 45.100 -0.016 0.000 0.784 76 G HN 1.758 nan 8.290 nan 0.000 0.542 77 S N -2.514 113.189 115.700 0.004 0.000 2.627 77 S HA 0.655 5.092 4.470 -0.054 0.000 0.268 77 S C -1.037 173.609 174.600 0.077 0.000 1.130 77 S CA -0.270 57.945 58.200 0.025 0.000 0.819 77 S CB 1.244 64.492 63.200 0.080 0.000 1.100 77 S HN 0.955 nan 8.310 nan 0.000 0.465 78 A N 0.947 123.833 122.820 0.110 0.000 2.292 78 A HA 0.789 5.076 4.320 -0.054 0.000 0.319 78 A C -1.372 176.375 177.584 0.270 0.000 1.206 78 A CA -0.560 51.535 52.037 0.097 0.000 0.835 78 A CB 0.520 19.455 19.000 -0.108 0.000 1.164 78 A HN 1.270 nan 8.150 nan 0.000 0.505 79 Y N 2.208 122.560 120.300 0.086 0.000 2.354 79 Y HA 0.546 5.062 4.550 -0.056 0.000 0.330 79 Y C -1.174 174.774 175.900 0.081 0.000 1.011 79 Y CA -0.546 57.639 58.100 0.141 0.000 1.099 79 Y CB 1.866 40.389 38.460 0.105 0.000 1.179 79 Y HN 0.519 nan 8.280 nan 0.000 0.442 80 V N 5.704 125.570 119.914 -0.079 0.000 2.735 80 V HA 0.538 4.625 4.120 -0.054 0.000 0.310 80 V C -1.031 174.946 176.094 -0.195 0.000 1.061 80 V CA -0.914 61.330 62.300 -0.094 0.000 0.913 80 V CB 1.972 33.739 31.823 -0.094 0.000 1.005 80 V HN 0.746 nan 8.190 nan 0.000 0.428 81 E N 3.827 124.016 120.200 -0.018 0.000 2.291 81 E HA 0.596 4.913 4.350 -0.054 0.000 0.276 81 E C -2.062 174.552 176.600 0.023 0.000 0.896 81 E CA -0.611 55.785 56.400 -0.006 0.000 0.774 81 E CB 1.954 31.723 29.700 0.116 0.000 1.227 81 E HN 0.631 nan 8.360 nan 0.000 0.413 82 L N 3.356 124.576 121.223 -0.006 0.000 2.334 82 L HA 0.644 4.951 4.340 -0.054 0.000 0.276 82 L C -0.764 176.110 176.870 0.006 0.000 1.014 82 L CA -1.273 53.541 54.840 -0.044 0.000 0.815 82 L CB 1.991 44.019 42.059 -0.053 0.000 1.268 82 L HN 0.375 nan 8.230 nan 0.000 0.428 83 V N 2.775 122.636 119.914 -0.089 0.000 2.380 83 V HA 0.404 4.492 4.120 -0.054 0.000 0.286 83 V C -0.484 175.595 176.094 -0.026 0.000 1.015 83 V CA -0.401 61.922 62.300 0.037 0.000 0.834 83 V CB 1.251 33.101 31.823 0.045 0.000 1.009 83 V HN 0.399 nan 8.190 nan 0.000 0.428 84 F N 2.520 122.574 119.950 0.174 0.000 2.457 84 F HA 0.754 5.248 4.527 -0.054 0.000 0.330 84 F C 0.452 176.335 175.800 0.139 0.000 1.069 84 F CA -0.910 57.204 58.000 0.191 0.000 1.009 84 F CB 1.446 40.628 39.000 0.303 0.000 1.276 84 F HN 0.588 nan 8.300 nan 0.000 0.492 85 E N -0.917 119.481 120.200 0.330 0.000 2.260 85 E HA 0.446 4.764 4.350 -0.054 0.000 0.266 85 E C -0.620 176.078 176.600 0.163 0.000 0.887 85 E CA -0.723 55.795 56.400 0.196 0.000 0.777 85 E CB 2.189 31.973 29.700 0.139 0.000 1.205 85 E HN 0.442 nan 8.360 nan 0.000 0.414 86 E N 2.784 123.049 120.200 0.107 0.000 2.928 86 E HA 0.214 4.531 4.350 -0.054 0.000 0.352 86 E C -0.202 176.429 176.600 0.052 0.000 0.523 86 E CA 0.166 56.602 56.400 0.060 0.000 2.011 86 E CB 0.334 30.043 29.700 0.015 0.000 1.898 86 E HN 0.551 nan 8.360 nan 0.000 0.516 87 N N 0.602 119.322 118.700 0.033 0.000 3.105 87 N HA 0.224 4.931 4.740 -0.054 0.000 0.256 87 N C -0.311 175.219 175.510 0.034 0.000 1.174 87 N CA 0.668 53.736 53.050 0.030 0.000 1.030 87 N CB 0.897 39.394 38.487 0.017 0.000 1.305 87 N HN 0.592 nan 8.380 nan 0.000 0.509 88 G N 0.807 109.633 108.800 0.043 0.000 2.186 88 G HA2 -0.265 3.662 3.960 -0.054 0.000 0.266 88 G HA3 -0.265 3.662 3.960 -0.054 0.000 0.266 88 G C 0.170 175.096 174.900 0.043 0.000 0.982 88 G CA 0.418 45.543 45.100 0.042 0.000 0.670 88 G HN 0.415 nan 8.290 nan 0.000 0.533 89 E N 0.221 120.449 120.200 0.048 0.000 2.227 89 E HA 0.556 4.873 4.350 -0.054 0.000 0.268 89 E C 0.046 176.691 176.600 0.074 0.000 0.990 89 E CA -0.493 55.936 56.400 0.049 0.000 0.856 89 E CB 1.156 30.877 29.700 0.034 0.000 1.159 89 E HN 0.511 nan 8.360 nan 0.000 0.401 90 E N 1.342 121.588 120.200 0.078 0.000 2.199 90 E HA 0.364 4.681 4.350 -0.054 0.000 0.265 90 E C -0.629 176.048 176.600 0.127 0.000 0.882 90 E CA -0.676 55.791 56.400 0.111 0.000 0.759 90 E CB 1.414 31.169 29.700 0.091 0.000 1.148 90 E HN 0.203 nan 8.360 nan 0.000 0.412 91 I N 2.720 123.411 120.570 0.201 0.000 2.362 91 I HA 0.270 4.408 4.170 -0.054 0.000 0.289 91 I C -0.075 176.234 176.117 0.319 0.000 0.994 91 I CA -0.589 60.845 61.300 0.224 0.000 1.158 91 I CB 1.250 39.381 38.000 0.218 0.000 1.315 91 I HN 0.347 nan 8.210 nan 0.000 0.451 92 T N 5.667 120.360 114.554 0.233 0.000 2.779 92 T HA 0.618 4.935 4.350 -0.054 0.000 0.280 92 T C -0.025 174.792 174.700 0.194 0.000 0.987 92 T CA -0.507 61.717 62.100 0.208 0.000 0.966 92 T CB 2.096 71.037 68.868 0.121 0.000 0.933 92 T HN 0.239 nan 8.240 nan 0.000 0.442 93 V N 2.414 122.436 119.914 0.180 0.000 2.495 93 V HA 0.914 5.002 4.120 -0.054 0.000 0.298 93 V C -0.104 175.970 176.094 -0.034 0.000 1.031 93 V CA -0.669 61.667 62.300 0.061 0.000 0.871 93 V CB 1.446 33.231 31.823 -0.064 0.000 0.988 93 V HN 1.138 nan 8.190 nan 0.000 0.432 94 A N 4.873 127.663 122.820 -0.049 0.000 2.587 94 A HA 0.963 5.251 4.320 -0.054 0.000 0.293 94 A C -0.892 176.582 177.584 -0.184 0.000 1.087 94 A CA -0.829 51.093 52.037 -0.193 0.000 0.692 94 A CB 2.163 20.979 19.000 -0.306 0.000 1.291 94 A HN 0.770 nan 8.150 nan 0.000 0.407 95 R N 0.846 121.113 120.500 -0.388 0.000 2.604 95 R HA 0.559 4.867 4.340 -0.054 0.000 0.281 95 R C -1.643 174.472 176.300 -0.308 0.000 1.020 95 R CA -0.222 55.597 56.100 -0.468 0.000 0.899 95 R CB 1.786 31.552 30.300 -0.889 0.000 1.205 95 R HN 0.854 nan 8.270 nan 0.000 0.450 96 E N 5.339 125.471 120.200 -0.114 0.000 2.244 96 E HA 0.225 4.542 4.350 -0.054 0.000 0.260 96 E C -1.585 175.125 176.600 0.183 0.000 0.884 96 E CA -0.582 55.917 56.400 0.166 0.000 0.777 96 E CB 1.555 31.443 29.700 0.313 0.000 1.197 96 E HN 0.472 nan 8.360 nan 0.000 0.416 97 L N 5.145 126.572 121.223 0.340 0.000 2.276 97 L HA 0.469 4.776 4.340 -0.054 0.000 0.286 97 L C -0.631 176.317 176.870 0.131 0.000 1.024 97 L CA -0.490 54.508 54.840 0.262 0.000 0.826 97 L CB 0.764 43.107 42.059 0.474 0.000 1.211 97 L HN 0.529 nan 8.230 nan 0.000 0.422 98 K N 3.451 123.883 120.400 0.053 0.000 2.098 98 K HA 0.313 4.600 4.320 -0.054 0.000 0.257 98 K C 0.812 177.247 176.600 -0.275 0.000 0.999 98 K CA -0.782 55.476 56.287 -0.047 0.000 0.924 98 K CB 1.383 33.887 32.500 0.007 0.000 1.028 98 K HN 0.505 nan 8.250 nan 0.000 0.466 99 R N 0.601 120.881 120.500 -0.365 0.000 2.152 99 R HA -0.114 4.193 4.340 -0.054 0.000 0.232 99 R C 2.081 178.165 176.300 -0.360 0.000 1.117 99 R CA 1.910 57.593 56.100 -0.694 0.000 0.981 99 R CB -0.522 29.568 30.300 -0.349 0.000 0.870 99 R HN 0.900 nan 8.270 nan 0.000 0.451 100 T N -3.159 111.338 114.554 -0.095 0.000 2.881 100 T HA -0.065 4.252 4.350 -0.054 0.000 0.270 100 T C 1.478 176.285 174.700 0.179 0.000 1.068 100 T CA 1.751 63.886 62.100 0.059 0.000 1.131 100 T CB 0.097 68.993 68.868 0.047 0.000 0.871 100 T HN 0.419 nan 8.240 nan 0.000 0.479 101 G N 0.689 109.603 108.800 0.189 0.000 2.336 101 G HA2 -0.191 3.737 3.960 -0.054 0.000 0.194 101 G HA3 -0.191 3.737 3.960 -0.054 0.000 0.194 101 G C -0.081 174.940 174.900 0.201 0.000 0.999 101 G CA 0.103 45.406 45.100 0.338 0.000 0.669 101 G HN 0.795 nan 8.290 nan 0.000 0.482 102 E N 1.147 121.422 120.200 0.124 0.000 2.161 102 E HA 0.281 4.598 4.350 -0.054 0.000 0.263 102 E C 0.106 176.761 176.600 0.092 0.000 1.185 102 E CA -0.205 56.252 56.400 0.096 0.000 0.938 102 E CB -0.255 29.490 29.700 0.076 0.000 1.023 102 E HN 0.418 nan 8.360 nan 0.000 0.433 103 N N 3.143 121.893 118.700 0.083 0.000 2.473 103 N HA 0.266 4.973 4.740 -0.054 0.000 0.291 103 N C -1.391 174.105 175.510 -0.024 0.000 1.083 103 N CA -0.267 52.801 53.050 0.031 0.000 0.951 103 N CB 1.743 40.251 38.487 0.036 0.000 1.164 103 N HN 0.376 nan 8.380 nan 0.000 0.480 104 T N 1.533 116.011 114.554 -0.125 0.000 3.097 104 T HA 0.366 4.684 4.350 -0.054 0.000 0.332 104 T C -1.741 172.795 174.700 -0.274 0.000 1.269 104 T CA -0.538 61.482 62.100 -0.134 0.000 1.076 104 T CB 0.078 68.890 68.868 -0.092 0.000 1.209 104 T HN 0.335 nan 8.240 nan 0.000 0.474 105 Y N 2.139 122.318 120.300 -0.203 0.000 2.496 105 Y HA 0.767 5.285 4.550 -0.053 0.000 0.331 105 Y C -0.484 175.267 175.900 -0.248 0.000 1.140 105 Y CA -0.660 57.355 58.100 -0.141 0.000 1.166 105 Y CB 1.355 39.721 38.460 -0.156 0.000 1.249 105 Y HN 0.650 nan 8.280 nan 0.000 0.479 106 Y N 1.037 121.368 120.300 0.051 0.000 2.553 106 Y HA 0.637 5.154 4.550 -0.055 0.000 0.347 106 Y C -1.033 174.886 175.900 0.031 0.000 1.019 106 Y CA -1.289 56.831 58.100 0.033 0.000 1.032 106 Y CB 2.070 40.538 38.460 0.015 0.000 1.284 106 Y HN 0.442 nan 8.280 nan 0.000 0.466 107 L N 2.830 124.168 121.223 0.192 0.000 2.504 107 L HA 0.410 4.717 4.340 -0.054 0.000 0.265 107 L C -0.893 176.054 176.870 0.128 0.000 0.975 107 L CA -0.382 54.541 54.840 0.138 0.000 0.864 107 L CB 0.867 42.982 42.059 0.093 0.000 1.212 107 L HN 0.911 nan 8.230 nan 0.000 0.416 108 N N 3.579 122.356 118.700 0.129 0.000 2.740 108 N HA -0.206 4.502 4.740 -0.054 0.000 0.248 108 N C 0.824 176.398 175.510 0.107 0.000 1.062 108 N CA 1.199 54.311 53.050 0.104 0.000 0.704 108 N CB -0.776 37.759 38.487 0.079 0.000 0.968 108 N HN 1.099 nan 8.380 nan 0.000 0.547 109 G N -2.564 106.323 108.800 0.145 0.000 2.176 109 G HA2 -0.303 3.624 3.960 -0.054 0.000 0.253 109 G HA3 -0.303 3.624 3.960 -0.054 0.000 0.253 109 G C -0.032 175.001 174.900 0.221 0.000 0.979 109 G CA 0.348 45.546 45.100 0.164 0.000 0.641 109 G HN 0.538 nan 8.290 nan 0.000 0.530 110 S N 2.874 118.686 115.700 0.188 0.000 2.449 110 S HA 0.644 5.081 4.470 -0.054 0.000 0.310 110 S C -2.169 172.447 174.600 0.027 0.000 1.096 110 S CA -0.981 57.286 58.200 0.113 0.000 1.095 110 S CB 2.743 65.978 63.200 0.058 0.000 1.007 110 S HN 0.316 nan 8.310 nan 0.000 0.474 111 P HA 0.154 nan 4.420 nan 0.000 0.266 111 P C -0.636 176.562 177.300 -0.170 0.000 1.195 111 P CA 0.058 62.939 63.100 -0.365 0.000 0.768 111 P CB 0.720 32.233 31.700 -0.313 0.000 0.838 112 V N 2.955 122.777 119.914 -0.155 0.000 3.242 112 V HA 0.361 4.449 4.120 -0.054 0.000 0.298 112 V C -0.262 175.790 176.094 -0.069 0.000 1.352 112 V CA -1.230 61.024 62.300 -0.076 0.000 1.052 112 V CB 2.587 34.387 31.823 -0.039 0.000 1.101 112 V HN 0.555 nan 8.190 nan 0.000 0.446 113 R N 2.166 122.615 120.500 -0.084 0.000 2.643 113 R HA 0.281 4.588 4.340 -0.054 0.000 0.270 113 R C 1.107 177.259 176.300 -0.246 0.000 1.061 113 R CA 0.202 56.227 56.100 -0.126 0.000 1.107 113 R CB 0.705 30.948 30.300 -0.096 0.000 0.999 113 R HN 0.859 nan 8.270 nan 0.000 0.460 114 L N 3.583 124.540 121.223 -0.443 0.000 2.042 114 L HA -0.221 4.087 4.340 -0.054 0.000 0.210 114 L C 2.316 178.983 176.870 -0.338 0.000 1.076 114 L CA 1.770 56.181 54.840 -0.714 0.000 0.749 114 L CB -0.276 41.277 42.059 -0.843 0.000 0.893 114 L HN 0.766 nan 8.230 nan 0.000 0.432 115 K N -0.182 120.090 120.400 -0.214 0.000 2.113 115 K HA -0.260 4.027 4.320 -0.054 0.000 0.208 115 K C 1.605 178.152 176.600 -0.088 0.000 1.047 115 K CA 2.029 58.242 56.287 -0.123 0.000 0.928 115 K CB -0.178 32.268 32.500 -0.090 0.000 0.716 115 K HN 0.480 nan 8.250 nan 0.000 0.446 116 D N 0.469 120.813 120.400 -0.092 0.000 2.144 116 D HA -0.159 4.449 4.640 -0.054 0.000 0.199 116 D C 1.946 178.238 176.300 -0.013 0.000 0.984 116 D CA 1.022 54.992 54.000 -0.051 0.000 0.834 116 D CB -0.023 40.748 40.800 -0.049 0.000 0.955 116 D HN 0.214 nan 8.370 nan 0.000 0.465 117 I N 1.197 121.748 120.570 -0.032 0.000 2.163 117 I HA -0.193 3.945 4.170 -0.054 0.000 0.240 117 I C 2.545 178.771 176.117 0.181 0.000 1.081 117 I CA 0.989 62.323 61.300 0.056 0.000 1.353 117 I CB -0.127 37.820 38.000 -0.088 0.000 1.054 117 I HN -0.138 nan 8.210 nan 0.000 0.407 118 R N 0.347 120.896 120.500 0.082 0.000 2.096 118 R HA -0.209 4.098 4.340 -0.054 0.000 0.240 118 R C 1.916 178.262 176.300 0.077 0.000 1.139 118 R CA 1.890 58.044 56.100 0.089 0.000 0.952 118 R CB -0.734 29.562 30.300 -0.007 0.000 0.854 118 R HN 0.398 nan 8.270 nan 0.000 0.436 119 D N 0.058 120.474 120.400 0.027 0.000 2.104 119 D HA -0.170 4.438 4.640 -0.054 0.000 0.194 119 D C 1.865 178.149 176.300 -0.026 0.000 0.994 119 D CA 1.060 55.054 54.000 -0.008 0.000 0.830 119 D CB -0.293 40.491 40.800 -0.027 0.000 0.959 119 D HN -0.017 nan 8.370 nan 0.000 0.452 120 R N -0.097 120.396 120.500 -0.012 0.000 2.200 120 R HA -0.070 4.238 4.340 -0.054 0.000 0.234 120 R C 0.054 176.087 176.300 -0.444 0.000 1.127 120 R CA 0.662 56.656 56.100 -0.178 0.000 0.989 120 R CB -0.500 29.717 30.300 -0.139 0.000 0.869 120 R HN 0.095 nan 8.270 nan 0.000 0.459 121 F N -0.526 119.370 119.950 -0.090 0.000 2.471 121 F HA 0.474 4.969 4.527 -0.053 0.000 0.318 121 F C 1.028 176.738 175.800 -0.150 0.000 1.308 121 F CA -0.321 57.591 58.000 -0.146 0.000 1.162 121 F CB 0.497 39.401 39.000 -0.159 0.000 1.383 121 F HN 0.004 nan 8.300 nan 0.000 0.552 122 A N 1.389 124.175 122.820 -0.056 0.000 1.830 122 A HA 0.028 4.316 4.320 -0.054 0.000 0.214 122 A C 2.132 179.694 177.584 -0.036 0.000 1.218 122 A CA 1.296 53.305 52.037 -0.048 0.000 0.628 122 A CB -1.217 17.747 19.000 -0.060 0.000 0.860 122 A HN 0.595 nan 8.150 nan 0.000 0.454 123 G N 0.414 109.196 108.800 -0.030 0.000 3.180 123 G HA2 0.413 4.341 3.960 -0.054 0.000 0.252 123 G HA3 0.413 4.341 3.960 -0.054 0.000 0.252 123 G C 0.220 175.140 174.900 0.033 0.000 0.871 123 G CA 0.769 45.876 45.100 0.012 0.000 1.979 123 G HN 0.986 nan 8.290 nan 0.000 0.624 124 T N -4.184 110.350 114.554 -0.032 0.000 2.894 124 T HA 0.525 4.843 4.350 -0.054 0.000 0.309 124 T C 1.209 175.628 174.700 -0.468 0.000 1.208 124 T CA 0.089 62.062 62.100 -0.212 0.000 1.016 124 T CB 1.710 70.423 68.868 -0.258 0.000 1.192 124 T HN 0.121 nan 8.240 nan 0.000 0.491 125 G N 0.658 108.780 108.800 -1.128 0.000 2.471 125 G HA2 0.120 4.047 3.960 -0.054 0.000 0.219 125 G HA3 0.120 4.047 3.960 -0.054 0.000 0.219 125 G C 0.715 174.981 174.900 -1.058 0.000 1.125 125 G CA -0.094 44.260 45.100 -1.243 0.000 0.775 125 G HN 0.824 nan 8.290 nan 0.000 0.548 126 L N 0.800 121.387 121.223 -1.061 0.000 2.706 126 L HA 0.206 4.513 4.340 -0.054 0.000 0.282 126 L C 1.738 177.928 176.870 -1.134 0.000 1.219 126 L CA 0.976 54.995 54.840 -1.369 0.000 0.935 126 L CB -0.077 41.120 42.059 -1.436 0.000 1.204 126 L HN 0.399 nan 8.230 nan 0.000 0.491 127 G N 1.894 109.930 108.800 -1.272 0.000 2.729 127 G HA2 -0.320 3.607 3.960 -0.054 0.000 0.216 127 G HA3 -0.320 3.607 3.960 -0.054 0.000 0.216 127 G C 0.538 175.169 174.900 -0.448 0.000 1.252 127 G CA 0.504 45.322 45.100 -0.470 0.000 0.751 127 G HN 0.608 nan 8.290 nan 0.000 0.527 128 V N -0.661 118.939 119.914 -0.524 0.000 2.561 128 V HA 0.352 4.439 4.120 -0.054 0.000 0.206 128 V C 2.235 178.201 176.094 -0.212 0.000 1.143 128 V CA 2.239 64.376 62.300 -0.271 0.000 1.198 128 V CB -0.884 30.839 31.823 -0.167 0.000 0.784 128 V HN 0.511 nan 8.190 nan 0.000 0.494 129 D N -1.503 118.799 120.400 -0.163 0.000 2.354 129 D HA 0.002 4.610 4.640 -0.054 0.000 0.209 129 D C 0.531 176.893 176.300 0.103 0.000 1.015 129 D CA -0.176 53.839 54.000 0.025 0.000 0.867 129 D CB -0.241 40.607 40.800 0.080 0.000 0.933 129 D HN 0.477 nan 8.370 nan 0.000 0.520 130 F N 0.716 120.558 119.950 -0.180 0.000 2.695 130 F HA -0.244 4.251 4.527 -0.053 0.000 0.305 130 F C 0.389 176.036 175.800 -0.256 0.000 1.044 130 F CA -0.068 57.748 58.000 -0.306 0.000 1.049 130 F CB -2.556 36.330 39.000 -0.190 0.000 1.267 130 F HN 0.145 nan 8.300 nan 0.000 0.828 131 Y N -2.470 117.773 120.300 -0.095 0.000 2.546 131 Y HA 0.203 4.721 4.550 -0.054 0.000 0.287 131 Y C 1.588 177.327 175.900 -0.269 0.000 1.158 131 Y CA 0.634 58.679 58.100 -0.092 0.000 1.307 131 Y CB -0.737 37.687 38.460 -0.058 0.000 1.036 131 Y HN 0.167 nan 8.280 nan 0.000 0.532 132 S N 0.987 116.276 115.700 -0.685 0.000 2.436 132 S HA 0.076 4.514 4.470 -0.054 0.000 0.228 132 S C 0.706 175.023 174.600 -0.472 0.000 1.014 132 S CA 0.320 57.922 58.200 -0.998 0.000 0.950 132 S CB -0.125 62.478 63.200 -0.994 0.000 0.784 132 S HN 0.264 nan 8.310 nan 0.000 0.504 133 I N 3.096 123.568 120.570 -0.162 0.000 2.291 133 I HA 0.340 4.478 4.170 -0.054 0.000 0.292 133 I C -0.502 175.653 176.117 0.063 0.000 1.064 133 I CA -0.313 60.994 61.300 0.012 0.000 1.269 133 I CB 0.139 38.150 38.000 0.017 0.000 1.418 133 I HN -0.078 nan 8.210 nan 0.000 0.485 134 V N 5.707 125.700 119.914 0.131 0.000 2.495 134 V HA 0.825 4.912 4.120 -0.054 0.000 0.298 134 V C 0.583 176.751 176.094 0.124 0.000 1.031 134 V CA -0.432 61.957 62.300 0.148 0.000 0.871 134 V CB 1.923 33.882 31.823 0.227 0.000 0.988 134 V HN 0.914 nan 8.190 nan 0.000 0.432 135 G N 1.843 110.695 108.800 0.086 0.000 2.788 135 G HA2 0.468 4.395 3.960 -0.054 0.000 0.293 135 G HA3 0.468 4.395 3.960 -0.054 0.000 0.293 135 G C 0.216 175.141 174.900 0.040 0.000 1.305 135 G CA -0.311 44.828 45.100 0.065 0.000 1.005 135 G HN 0.526 nan 8.290 nan 0.000 0.496 136 Q N -0.245 119.570 119.800 0.024 0.000 2.197 136 Q HA -0.059 4.249 4.340 -0.054 0.000 0.207 136 Q C 2.245 178.249 176.000 0.007 0.000 0.984 136 Q CA 2.834 58.639 55.803 0.003 0.000 0.869 136 Q CB -0.758 27.981 28.738 0.002 0.000 0.906 136 Q HN 0.642 nan 8.270 nan 0.000 0.426 137 G N -0.413 108.398 108.800 0.018 0.000 2.484 137 G HA2 -0.312 3.615 3.960 -0.054 0.000 0.215 137 G HA3 -0.312 3.615 3.960 -0.054 0.000 0.215 137 G C 1.195 176.108 174.900 0.022 0.000 1.219 137 G CA 0.828 45.939 45.100 0.019 0.000 0.791 137 G HN 0.418 nan 8.290 nan 0.000 0.550 138 Q N 0.133 119.953 119.800 0.035 0.000 2.197 138 Q HA -0.076 4.231 4.340 -0.054 0.000 0.207 138 Q C 2.529 178.546 176.000 0.029 0.000 0.984 138 Q CA 0.946 56.774 55.803 0.042 0.000 0.869 138 Q CB -0.281 28.499 28.738 0.069 0.000 0.906 138 Q HN 0.440 nan 8.270 nan 0.000 0.426 139 I N 0.859 121.439 120.570 0.015 0.000 2.179 139 I HA -0.247 3.890 4.170 -0.054 0.000 0.242 139 I C 1.238 177.350 176.117 -0.009 0.000 1.088 139 I CA 1.517 62.811 61.300 -0.009 0.000 1.357 139 I CB -1.113 36.864 38.000 -0.039 0.000 1.051 139 I HN 0.236 nan 8.210 nan 0.000 0.409 140 D N 0.629 121.026 120.400 -0.006 0.000 2.117 140 D HA -0.143 4.465 4.640 -0.054 0.000 0.198 140 D C 2.298 178.597 176.300 -0.001 0.000 0.982 140 D CA 1.011 55.008 54.000 -0.005 0.000 0.828 140 D CB -0.301 40.497 40.800 -0.002 0.000 0.967 140 D HN 0.230 nan 8.370 nan 0.000 0.464 141 R N -0.081 120.422 120.500 0.005 0.000 2.280 141 R HA 0.099 4.406 4.340 -0.054 0.000 0.207 141 R C 1.605 177.906 176.300 0.002 0.000 1.043 141 R CA 0.307 56.411 56.100 0.006 0.000 1.006 141 R CB 0.189 30.497 30.300 0.014 0.000 0.885 141 R HN 0.201 nan 8.270 nan 0.000 0.467 142 I N -0.756 119.814 120.570 0.000 0.000 3.265 142 I HA -0.051 4.086 4.170 -0.054 0.000 0.282 142 I C 1.587 177.689 176.117 -0.025 0.000 1.207 142 I CA 0.807 62.102 61.300 -0.009 0.000 1.449 142 I CB -0.039 37.962 38.000 0.001 0.000 1.121 142 I HN -0.077 nan 8.210 nan 0.000 0.442 143 V N 1.124 121.027 119.914 -0.020 0.000 3.217 143 V HA -0.064 4.024 4.120 -0.054 0.000 0.264 143 V C 0.976 177.057 176.094 -0.022 0.000 1.135 143 V CA 1.190 63.476 62.300 -0.024 0.000 1.142 143 V CB -0.824 30.992 31.823 -0.011 0.000 0.754 143 V HN 0.466 nan 8.190 nan 0.000 0.484 144 N N -0.146 118.544 118.700 -0.016 0.000 2.351 144 N HA 0.462 5.169 4.740 -0.054 0.000 0.254 144 N C 0.174 175.676 175.510 -0.013 0.000 1.241 144 N CA 0.014 53.056 53.050 -0.013 0.000 0.883 144 N CB 0.982 39.465 38.487 -0.006 0.000 1.202 144 N HN 0.396 nan 8.380 nan 0.000 0.512 1024 Q N 1.681 121.759 119.800 0.464 0.000 2.181 1024 Q HA -0.056 4.251 4.340 -0.054 0.000 0.205 1024 Q C 1.854 177.935 176.000 0.134 0.000 0.980 1024 Q CA 2.336 58.320 55.803 0.301 0.000 0.862 1024 Q CB -0.378 28.444 28.738 0.139 0.000 0.905 1024 Q HN 0.523 nan 8.270 nan 0.000 0.429 1025 R N -0.042 120.512 120.500 0.090 0.000 2.096 1025 R HA -0.074 4.234 4.340 -0.054 0.000 0.235 1025 R C 2.170 178.473 176.300 0.005 0.000 1.127 1025 R CA 1.373 57.493 56.100 0.033 0.000 0.968 1025 R CB -0.542 29.774 30.300 0.027 0.000 0.861 1025 R HN 0.120 nan 8.270 nan 0.000 0.440 1026 V N 1.502 121.412 119.914 -0.007 0.000 2.255 1026 V HA -0.228 3.860 4.120 -0.054 0.000 0.243 1026 V C 1.980 178.047 176.094 -0.044 0.000 1.038 1026 V CA 2.036 64.308 62.300 -0.047 0.000 1.008 1026 V CB -0.703 31.046 31.823 -0.123 0.000 0.645 1026 V HN 0.371 nan 8.190 nan 0.000 0.449 1027 N N -0.030 118.615 118.700 -0.092 0.000 2.137 1027 N HA -0.262 4.445 4.740 -0.054 0.000 0.190 1027 N C 1.877 177.427 175.510 0.066 0.000 1.017 1027 N CA 1.799 54.834 53.050 -0.025 0.000 0.859 1027 N CB -0.070 38.426 38.487 0.014 0.000 1.002 1027 N HN 0.588 nan 8.380 nan 0.000 0.428 1028 E N -0.880 119.338 120.200 0.030 0.000 2.107 1028 E HA -0.054 4.264 4.350 -0.054 0.000 0.191 1028 E C 1.582 178.130 176.600 -0.085 0.000 0.982 1028 E CA 0.810 57.208 56.400 -0.003 0.000 0.809 1028 E CB 0.043 29.742 29.700 -0.002 0.000 0.756 1028 E HN 0.289 nan 8.360 nan 0.000 0.459 1029 S N -0.023 115.596 115.700 -0.135 0.000 2.371 1029 S HA -0.092 4.345 4.470 -0.054 0.000 0.224 1029 S C 1.428 175.742 174.600 -0.477 0.000 1.029 1029 S CA 0.549 58.512 58.200 -0.394 0.000 0.978 1029 S CB -0.312 62.682 63.200 -0.343 0.000 0.833 1029 S HN 0.370 nan 8.310 nan 0.000 0.466 1030 F N 3.286 123.089 119.950 -0.245 0.000 2.154 1030 F HA -0.189 4.306 4.527 -0.055 0.000 0.301 1030 F C 1.910 177.680 175.800 -0.050 0.000 1.087 1030 F CA 1.624 59.581 58.000 -0.072 0.000 1.274 1030 F CB -0.667 38.322 39.000 -0.020 0.000 1.009 1030 F HN 0.199 nan 8.300 nan 0.000 0.485 1031 N N 0.205 118.844 118.700 -0.101 0.000 2.080 1031 N HA -0.207 4.501 4.740 -0.054 0.000 0.189 1031 N C 2.177 177.586 175.510 -0.169 0.000 1.036 1031 N CA 1.601 54.566 53.050 -0.142 0.000 0.846 1031 N CB -0.364 38.104 38.487 -0.031 0.000 1.015 1031 N HN 0.260 nan 8.380 nan 0.000 0.423 1032 R N -1.057 119.320 120.500 -0.205 0.000 2.103 1032 R HA -0.148 4.159 4.340 -0.054 0.000 0.242 1032 R C 1.612 177.895 176.300 -0.029 0.000 1.142 1032 R CA 1.652 57.656 56.100 -0.160 0.000 0.960 1032 R CB -0.338 29.809 30.300 -0.255 0.000 0.858 1032 R HN 0.254 nan 8.270 nan 0.000 0.439 1033 F N 0.504 120.404 119.950 -0.083 0.000 2.186 1033 F HA -0.129 4.365 4.527 -0.054 0.000 0.299 1033 F C 2.213 177.928 175.800 -0.142 0.000 1.090 1033 F CA 0.476 58.422 58.000 -0.090 0.000 1.307 1033 F CB -0.527 38.458 39.000 -0.025 0.000 1.019 1033 F HN 0.021 nan 8.300 nan 0.000 0.489 1034 I N -0.860 119.683 120.570 -0.045 0.000 2.315 1034 I HA -0.213 3.925 4.170 -0.054 0.000 0.248 1034 I C 2.341 178.528 176.117 0.116 0.000 1.117 1034 I CA 1.021 62.308 61.300 -0.021 0.000 1.404 1034 I CB -1.487 36.379 38.000 -0.223 0.000 1.071 1034 I HN 0.057 nan 8.210 nan 0.000 0.419 1035 S N 1.118 116.840 115.700 0.036 0.000 2.355 1035 S HA -0.142 4.296 4.470 -0.054 0.000 0.222 1035 S C 1.983 176.578 174.600 -0.007 0.000 1.031 1035 S CA 0.971 59.201 58.200 0.051 0.000 0.993 1035 S CB -0.438 62.778 63.200 0.026 0.000 0.859 1035 S HN 0.335 nan 8.310 nan 0.000 0.453 1036 L N 1.980 123.178 121.223 -0.042 0.000 2.042 1036 L HA -0.036 4.271 4.340 -0.054 0.000 0.210 1036 L C 1.948 178.595 176.870 -0.371 0.000 1.076 1036 L CA 1.625 56.370 54.840 -0.158 0.000 0.749 1036 L CB -0.746 41.281 42.059 -0.053 0.000 0.893 1036 L HN 0.284 nan 8.230 nan 0.000 0.432 1037 L N -1.617 119.427 121.223 -0.298 0.000 2.017 1037 L HA -0.199 4.108 4.340 -0.054 0.000 0.208 1037 L C 1.682 178.105 176.870 -0.745 0.000 1.073 1037 L CA 1.424 55.935 54.840 -0.547 0.000 0.745 1037 L CB -0.335 41.373 42.059 -0.585 0.000 0.894 1037 L HN 0.228 nan 8.230 nan 0.000 0.432 1038 F N -2.424 117.400 119.950 -0.210 0.000 2.653 1038 F HA 0.228 4.723 4.527 -0.054 0.000 0.304 1038 F C -0.006 175.844 175.800 0.084 0.000 1.092 1038 F CA -0.581 57.376 58.000 -0.072 0.000 1.279 1038 F CB 0.043 39.034 39.000 -0.015 0.000 1.044 1038 F HN -0.169 nan 8.300 nan 0.000 0.564 1039 F N 0.876 120.898 119.950 0.120 0.000 3.071 1039 F HA -0.124 4.371 4.527 -0.054 0.000 0.295 1039 F C 1.205 177.059 175.800 0.090 0.000 0.919 1039 F CA 0.673 58.725 58.000 0.086 0.000 1.050 1039 F CB -1.398 37.648 39.000 0.076 0.000 1.040 1039 F HN 0.251 nan 8.300 nan 0.000 0.692 1040 G N -2.001 106.921 108.800 0.203 0.000 3.302 1040 G HA2 0.219 4.146 3.960 -0.054 0.000 0.216 1040 G HA3 0.219 4.146 3.960 -0.054 0.000 0.216 1040 G C 0.930 175.884 174.900 0.089 0.000 1.008 1040 G CA -0.070 45.116 45.100 0.143 0.000 0.852 1040 G HN 1.010 nan 8.290 nan 0.000 0.485 1041 G N -0.028 108.823 108.800 0.085 0.000 2.421 1041 G HA2 0.483 4.410 3.960 -0.054 0.000 0.238 1041 G HA3 0.483 4.410 3.960 -0.054 0.000 0.238 1041 G C -0.032 174.868 174.900 0.001 0.000 1.544 1041 G CA 0.787 45.895 45.100 0.012 0.000 1.044 1041 G HN 0.543 nan 8.290 nan 0.000 0.537 1042 E N -2.540 117.640 120.200 -0.032 0.000 2.412 1042 E HA 0.526 4.843 4.350 -0.054 0.000 0.279 1042 E C -0.897 175.679 176.600 -0.040 0.000 0.984 1042 E CA -0.800 55.586 56.400 -0.025 0.000 0.788 1042 E CB 2.059 31.757 29.700 -0.003 0.000 1.277 1042 E HN 0.698 nan 8.360 nan 0.000 0.455 1043 G N 1.090 109.876 108.800 -0.024 0.000 2.617 1043 G HA2 0.681 4.608 3.960 -0.054 0.000 0.306 1043 G HA3 0.681 4.608 3.960 -0.054 0.000 0.306 1043 G C -1.054 174.000 174.900 0.256 0.000 1.360 1043 G CA -0.562 44.566 45.100 0.047 0.000 0.983 1043 G HN 0.234 nan 8.290 nan 0.000 0.496 1044 R N 1.042 121.740 120.500 0.331 0.000 2.686 1044 R HA 0.683 4.990 4.340 -0.054 0.000 0.283 1044 R C -0.681 175.689 176.300 0.116 0.000 0.978 1044 R CA -0.691 55.536 56.100 0.211 0.000 0.897 1044 R CB 2.481 32.848 30.300 0.111 0.000 1.192 1044 R HN 0.384 nan 8.270 nan 0.000 0.457 1061 I N 1.597 122.151 120.570 -0.026 0.000 2.474 1061 I HA 0.421 4.558 4.170 -0.054 0.000 0.294 1061 I C -0.350 175.799 176.117 0.054 0.000 1.005 1061 I CA -0.595 60.707 61.300 0.003 0.000 1.113 1061 I CB 2.055 40.062 38.000 0.012 0.000 1.289 1061 I HN 0.259 nan 8.210 nan 0.000 0.436 1062 S N 6.409 122.166 115.700 0.095 0.000 2.502 1062 S HA 0.646 5.083 4.470 -0.054 0.000 0.304 1062 S C -0.540 174.113 174.600 0.088 0.000 1.097 1062 S CA -0.474 57.768 58.200 0.071 0.000 1.045 1062 S CB 1.449 64.680 63.200 0.052 0.000 1.019 1062 S HN 0.350 nan 8.310 nan 0.000 0.481 1063 I N 3.022 123.603 120.570 0.019 0.000 2.439 1063 I HA 0.409 4.546 4.170 -0.054 0.000 0.285 1063 I C -0.143 175.899 176.117 -0.124 0.000 1.021 1063 I CA -0.427 60.839 61.300 -0.057 0.000 1.091 1063 I CB 1.521 39.458 38.000 -0.105 0.000 1.242 1063 I HN 0.354 nan 8.210 nan 0.000 0.439 1064 R N 6.189 126.617 120.500 -0.119 0.000 2.246 1064 R HA 0.400 4.708 4.340 -0.054 0.000 0.332 1064 R C -0.611 175.594 176.300 -0.159 0.000 0.974 1064 R CA -0.736 55.297 56.100 -0.112 0.000 0.837 1064 R CB 0.953 31.222 30.300 -0.052 0.000 1.145 1064 R HN 0.429 nan 8.270 nan 0.000 0.467 1065 K N 5.043 125.321 120.400 -0.203 0.000 2.219 1065 K HA 0.123 4.410 4.320 -0.054 0.000 0.258 1065 K C -1.468 175.102 176.600 -0.051 0.000 1.008 1065 K CA -1.293 54.882 56.287 -0.188 0.000 0.928 1065 K CB 0.506 32.896 32.500 -0.183 0.000 0.983 1065 K HN 0.350 nan 8.250 nan 0.000 0.484 1066 P HA -0.256 nan 4.420 nan 0.000 0.207 1066 P C 0.876 178.194 177.300 0.029 0.000 0.954 1066 P CA 1.903 65.032 63.100 0.047 0.000 0.990 1066 P CB -0.133 31.626 31.700 0.098 0.000 0.721 1067 G N -0.866 107.955 108.800 0.035 0.000 2.807 1067 G HA2 -0.099 3.828 3.960 -0.054 0.000 0.207 1067 G HA3 -0.099 3.828 3.960 -0.054 0.000 0.207 1067 G C 1.091 175.998 174.900 0.012 0.000 1.151 1067 G CA 0.062 45.176 45.100 0.024 0.000 0.800 1067 G HN 0.227 nan 8.290 nan 0.000 0.523 1068 R N -1.023 119.478 120.500 0.001 0.000 2.867 1068 R HA 0.609 4.917 4.340 -0.054 0.000 0.227 1068 R C -0.271 176.021 176.300 -0.014 0.000 1.372 1068 R CA -0.864 55.231 56.100 -0.009 0.000 1.083 1068 R CB 0.831 31.117 30.300 -0.022 0.000 1.596 1068 R HN 0.094 nan 8.270 nan 0.000 0.522 1069 R N 0.023 120.513 120.500 -0.017 0.000 2.856 1069 R HA 0.145 4.452 4.340 -0.054 0.000 0.258 1069 R C -0.758 175.528 176.300 -0.024 0.000 1.066 1069 R CA -0.538 55.553 56.100 -0.015 0.000 1.045 1069 R CB 0.923 31.218 30.300 -0.008 0.000 1.178 1069 R HN 0.441 nan 8.270 nan 0.000 0.499 1070 D N 0.717 121.107 120.400 -0.017 0.000 2.429 1070 D HA -0.035 4.572 4.640 -0.054 0.000 0.233 1070 D C -0.799 175.488 176.300 -0.022 0.000 1.202 1070 D CA 1.378 55.367 54.000 -0.018 0.000 0.879 1070 D CB 0.584 41.381 40.800 -0.005 0.000 1.212 1070 D HN 0.283 nan 8.370 nan 0.000 0.465 1071 Q N 0.229 120.015 119.800 -0.023 0.000 2.472 1071 Q HA 0.307 4.614 4.340 -0.054 0.000 0.281 1071 Q C -1.522 174.473 176.000 -0.010 0.000 0.997 1071 Q CA -0.927 54.863 55.803 -0.022 0.000 0.828 1071 Q CB 1.362 30.074 28.738 -0.044 0.000 1.443 1071 Q HN 0.118 nan 8.270 nan 0.000 0.390 1072 K N 1.613 122.011 120.400 -0.003 0.000 2.183 1072 K HA 0.205 4.492 4.320 -0.054 0.000 0.274 1072 K C 0.581 177.187 176.600 0.010 0.000 1.009 1072 K CA -0.388 55.903 56.287 0.007 0.000 0.888 1072 K CB 1.044 33.547 32.500 0.006 0.000 1.078 1072 K HN 0.558 nan 8.250 nan 0.000 0.459 1073 L N 2.710 123.946 121.223 0.022 0.000 2.103 1073 L HA -0.277 4.030 4.340 -0.054 0.000 0.215 1073 L C 1.884 178.767 176.870 0.022 0.000 1.080 1073 L CA 2.077 56.935 54.840 0.031 0.000 0.764 1073 L CB -0.931 41.153 42.059 0.042 0.000 0.890 1073 L HN 0.845 nan 8.230 nan 0.000 0.435 1074 S N -0.186 115.523 115.700 0.015 0.000 2.380 1074 S HA -0.161 4.277 4.470 -0.054 0.000 0.229 1074 S C 1.505 176.112 174.600 0.012 0.000 1.050 1074 S CA 1.763 59.970 58.200 0.012 0.000 1.100 1074 S CB -0.562 62.642 63.200 0.008 0.000 0.984 1074 S HN 0.487 nan 8.310 nan 0.000 0.434 1075 L N 0.995 122.224 121.223 0.009 0.000 2.888 1075 L HA 0.519 4.827 4.340 -0.054 0.000 0.237 1075 L C -0.220 176.656 176.870 0.011 0.000 1.288 1075 L CA -0.012 54.834 54.840 0.009 0.000 1.110 1075 L CB -1.676 40.387 42.059 0.006 0.000 1.441 1075 L HN 0.254 nan 8.230 nan 0.000 0.474 1076 L N 0.196 121.429 121.223 0.016 0.000 2.358 1076 L HA 0.558 4.865 4.340 -0.054 0.000 0.268 1076 L C 1.021 177.910 176.870 0.032 0.000 1.032 1076 L CA 0.135 54.988 54.840 0.021 0.000 0.805 1076 L CB 1.868 43.943 42.059 0.026 0.000 1.253 1076 L HN 0.334 nan 8.230 nan 0.000 0.452 1077 S N 0.733 116.460 115.700 0.045 0.000 2.563 1077 S HA 0.156 4.593 4.470 -0.054 0.000 0.269 1077 S C 1.263 175.886 174.600 0.039 0.000 1.364 1077 S CA 0.380 58.608 58.200 0.047 0.000 1.010 1077 S CB 0.583 63.821 63.200 0.064 0.000 0.877 1077 S HN 0.848 nan 8.310 nan 0.000 0.549 1078 G N 1.672 110.491 108.800 0.031 0.000 2.394 1078 G HA2 0.054 3.981 3.960 -0.054 0.000 0.214 1078 G HA3 0.054 3.981 3.960 -0.054 0.000 0.214 1078 G C 1.388 176.296 174.900 0.013 0.000 1.176 1078 G CA 0.574 45.686 45.100 0.020 0.000 0.786 1078 G HN 0.951 nan 8.290 nan 0.000 0.533 1079 G N 0.103 108.911 108.800 0.014 0.000 2.443 1079 G HA2 -0.050 3.878 3.960 -0.054 0.000 0.219 1079 G HA3 -0.050 3.878 3.960 -0.054 0.000 0.219 1079 G C 1.527 176.423 174.900 -0.006 0.000 1.131 1079 G CA 1.007 46.105 45.100 -0.004 0.000 0.775 1079 G HN 0.504 nan 8.290 nan 0.000 0.547 1080 E N 0.175 120.395 120.200 0.033 0.000 2.072 1080 E HA -0.012 4.305 4.350 -0.054 0.000 0.190 1080 E C 2.435 179.084 176.600 0.082 0.000 0.982 1080 E CA 0.649 57.097 56.400 0.081 0.000 0.803 1080 E CB 0.036 29.825 29.700 0.148 0.000 0.755 1080 E HN 0.319 nan 8.360 nan 0.000 0.453 1081 K N 0.186 120.620 120.400 0.057 0.000 2.103 1081 K HA -0.170 4.117 4.320 -0.054 0.000 0.207 1081 K C 2.106 178.720 176.600 0.023 0.000 1.048 1081 K CA 1.102 57.419 56.287 0.049 0.000 0.930 1081 K CB -0.140 32.378 32.500 0.030 0.000 0.716 1081 K HN 0.078 nan 8.250 nan 0.000 0.444 1082 A N 1.275 124.087 122.820 -0.014 0.000 1.883 1082 A HA -0.179 4.108 4.320 -0.054 0.000 0.217 1082 A C 2.066 179.593 177.584 -0.095 0.000 1.186 1082 A CA 1.260 53.257 52.037 -0.067 0.000 0.624 1082 A CB -0.542 18.401 19.000 -0.095 0.000 0.822 1082 A HN 0.118 nan 8.150 nan 0.000 0.444 1083 L N -0.328 120.850 121.223 -0.075 0.000 1.970 1083 L HA -0.163 4.145 4.340 -0.054 0.000 0.212 1083 L C 2.726 179.591 176.870 -0.009 0.000 1.071 1083 L CA 2.204 56.994 54.840 -0.083 0.000 0.751 1083 L CB -0.823 41.178 42.059 -0.098 0.000 0.889 1083 L HN 0.350 nan 8.230 nan 0.000 0.432 1084 V N -0.622 119.343 119.914 0.084 0.000 2.568 1084 V HA -0.156 3.932 4.120 -0.054 0.000 0.253 1084 V C 2.242 178.447 176.094 0.184 0.000 1.072 1084 V CA 1.961 64.370 62.300 0.181 0.000 1.084 1084 V CB -0.913 31.060 31.823 0.250 0.000 0.676 1084 V HN 0.491 nan 8.190 nan 0.000 0.469 1085 G N 0.045 108.886 108.800 0.069 0.000 2.421 1085 G HA2 -0.201 3.726 3.960 -0.054 0.000 0.216 1085 G HA3 -0.201 3.726 3.960 -0.054 0.000 0.216 1085 G C 1.543 176.424 174.900 -0.031 0.000 1.171 1085 G CA 1.160 46.275 45.100 0.024 0.000 0.775 1085 G HN 0.541 nan 8.290 nan 0.000 0.543 1086 L N 0.759 121.904 121.223 -0.130 0.000 2.083 1086 L HA -0.080 4.228 4.340 -0.054 0.000 0.209 1086 L C 3.394 180.082 176.870 -0.304 0.000 1.083 1086 L CA 0.969 55.616 54.840 -0.321 0.000 0.752 1086 L CB -0.321 41.505 42.059 -0.389 0.000 0.899 1086 L HN 0.315 nan 8.230 nan 0.000 0.433 1087 A N -0.286 122.533 122.820 -0.001 0.000 1.933 1087 A HA -0.200 4.087 4.320 -0.054 0.000 0.218 1087 A C 2.303 180.157 177.584 0.449 0.000 1.175 1087 A CA 1.392 53.569 52.037 0.232 0.000 0.628 1087 A CB -0.610 18.515 19.000 0.208 0.000 0.814 1087 A HN 0.393 nan 8.150 nan 0.000 0.444 1088 L N -0.780 120.676 121.223 0.388 0.000 2.027 1088 L HA -0.109 4.198 4.340 -0.054 0.000 0.206 1088 L C 2.536 179.514 176.870 0.181 0.000 1.074 1088 L CA 1.594 56.609 54.840 0.293 0.000 0.745 1088 L CB -0.279 41.820 42.059 0.066 0.000 0.898 1088 L HN 0.547 nan 8.230 nan 0.000 0.433 1089 L N -0.993 120.269 121.223 0.066 0.000 2.012 1089 L HA -0.304 4.004 4.340 -0.054 0.000 0.210 1089 L C 2.541 179.511 176.870 0.166 0.000 1.073 1089 L CA 1.626 56.495 54.840 0.048 0.000 0.748 1089 L CB -0.320 41.694 42.059 -0.075 0.000 0.891 1089 L HN 0.149 nan 8.230 nan 0.000 0.431 1090 F N 0.221 120.259 119.950 0.146 0.000 2.171 1090 F HA -0.161 4.333 4.527 -0.055 0.000 0.300 1090 F C 2.623 178.629 175.800 0.343 0.000 1.090 1090 F CA 0.830 58.911 58.000 0.136 0.000 1.293 1090 F CB -1.385 37.558 39.000 -0.095 0.000 1.013 1090 F HN 0.176 nan 8.300 nan 0.000 0.486 1091 A N 0.043 123.231 122.820 0.614 0.000 1.898 1091 A HA -0.099 4.189 4.320 -0.054 0.000 0.216 1091 A C 2.250 179.964 177.584 0.216 0.000 1.181 1091 A CA 1.075 53.364 52.037 0.420 0.000 0.620 1091 A CB -1.083 18.137 19.000 0.366 0.000 0.819 1091 A HN 0.351 nan 8.150 nan 0.000 0.442 1092 L N -0.770 120.552 121.223 0.166 0.000 2.353 1092 L HA -0.117 4.190 4.340 -0.054 0.000 0.220 1092 L C 2.348 179.278 176.870 0.100 0.000 1.133 1092 L CA 0.643 55.533 54.840 0.084 0.000 0.798 1092 L CB -0.461 41.633 42.059 0.058 0.000 0.922 1092 L HN 0.432 nan 8.230 nan 0.000 0.445 1093 M N -0.724 118.964 119.600 0.147 0.000 2.706 1093 M HA -0.180 4.267 4.480 -0.054 0.000 0.251 1093 M C 1.724 178.090 176.300 0.111 0.000 1.070 1093 M CA 0.942 56.319 55.300 0.128 0.000 1.073 1093 M CB -0.114 32.503 32.600 0.028 0.000 1.449 1093 M HN 0.108 nan 8.290 nan 0.000 0.531 1094 E N 0.996 121.250 120.200 0.091 0.000 2.216 1094 E HA -0.079 4.238 4.350 -0.054 0.000 0.192 1094 E C 1.441 178.061 176.600 0.034 0.000 0.988 1094 E CA 0.841 57.277 56.400 0.060 0.000 0.834 1094 E CB 0.064 29.791 29.700 0.045 0.000 0.772 1094 E HN 0.718 nan 8.360 nan 0.000 0.479 1095 I N -3.876 116.703 120.570 0.015 0.000 4.081 1095 I HA 0.337 4.474 4.170 -0.054 0.000 0.333 1095 I C -0.072 175.997 176.117 -0.080 0.000 1.413 1095 I CA -0.228 61.058 61.300 -0.023 0.000 1.110 1095 I CB 0.581 38.561 38.000 -0.034 0.000 1.082 1095 I HN -0.212 nan 8.210 nan 0.000 0.402 1096 K N 2.518 122.891 120.400 -0.044 0.000 3.163 1096 K HA 0.452 4.739 4.320 -0.054 0.000 0.186 1096 K C -2.601 174.137 176.600 0.231 0.000 1.111 1096 K CA -1.600 54.600 56.287 -0.145 0.000 0.918 1096 K CB 0.937 33.330 32.500 -0.177 0.000 1.059 1096 K HN 0.100 nan 8.250 nan 0.000 0.558 1097 P HA 0.047 nan 4.420 nan 0.000 0.270 1097 P C -0.518 176.946 177.300 0.273 0.000 1.223 1097 P CA -0.037 63.192 63.100 0.214 0.000 0.785 1097 P CB 0.963 32.729 31.700 0.109 0.000 0.923 1098 S N 0.774 116.581 115.700 0.179 0.000 2.608 1098 S HA 0.298 4.736 4.470 -0.054 0.000 0.285 1098 S C -2.204 172.400 174.600 0.006 0.000 1.108 1098 S CA -0.914 57.292 58.200 0.010 0.000 0.858 1098 S CB 0.551 63.656 63.200 -0.159 0.000 1.077 1098 S HN 0.236 nan 8.310 nan 0.000 0.450 1099 P HA 0.074 nan 4.420 nan 0.000 0.215 1099 P C 0.303 177.684 177.300 0.134 0.000 1.157 1099 P CA 1.421 64.576 63.100 0.092 0.000 0.868 1099 P CB -0.249 31.588 31.700 0.229 0.000 0.788 1100 F N -2.891 117.073 119.950 0.023 0.000 2.629 1100 F HA 0.734 5.228 4.527 -0.054 0.000 0.316 1100 F C -1.252 174.533 175.800 -0.026 0.000 1.081 1100 F CA -2.148 55.825 58.000 -0.046 0.000 0.954 1100 F CB 0.630 39.575 39.000 -0.092 0.000 1.337 1100 F HN -0.305 nan 8.300 nan 0.000 0.474 1101 Y N 0.857 121.193 120.300 0.061 0.000 2.477 1101 Y HA 0.685 5.202 4.550 -0.054 0.000 0.347 1101 Y C -1.024 175.060 175.900 0.306 0.000 0.981 1101 Y CA -1.183 56.968 58.100 0.084 0.000 1.033 1101 Y CB 2.519 40.958 38.460 -0.034 0.000 1.245 1101 Y HN 0.628 nan 8.280 nan 0.000 0.455 1102 V N 5.689 125.838 119.914 0.392 0.000 2.384 1102 V HA 0.381 4.468 4.120 -0.054 0.000 0.287 1102 V C -0.560 175.742 176.094 0.346 0.000 1.020 1102 V CA -0.819 61.688 62.300 0.345 0.000 0.850 1102 V CB 1.341 33.312 31.823 0.247 0.000 0.987 1102 V HN 0.532 nan 8.190 nan 0.000 0.436 1103 L N 4.156 125.596 121.223 0.362 0.000 2.283 1103 L HA 0.471 4.779 4.340 -0.054 0.000 0.281 1103 L C -0.317 176.687 176.870 0.223 0.000 1.033 1103 L CA -0.373 54.655 54.840 0.313 0.000 0.848 1103 L CB 1.177 43.467 42.059 0.386 0.000 1.226 1103 L HN 0.538 nan 8.230 nan 0.000 0.429 1104 D N 5.218 125.718 120.400 0.168 0.000 2.441 1104 D HA 0.046 4.653 4.640 -0.054 0.000 0.221 1104 D C 0.221 176.582 176.300 0.101 0.000 1.156 1104 D CA 0.048 54.125 54.000 0.127 0.000 0.896 1104 D CB 0.473 41.334 40.800 0.102 0.000 1.028 1104 D HN 0.351 nan 8.370 nan 0.000 0.509 1105 E N 2.319 122.587 120.200 0.115 0.000 2.230 1105 E HA -0.122 4.196 4.350 -0.054 0.000 0.206 1105 E C 0.060 176.694 176.600 0.056 0.000 1.309 1105 E CA 0.297 56.760 56.400 0.104 0.000 0.697 1105 E CB -1.254 28.494 29.700 0.080 0.000 1.146 1105 E HN 0.305 nan 8.360 nan 0.000 0.363 1106 V N -0.015 119.914 119.914 0.025 0.000 3.249 1106 V HA 0.009 4.096 4.120 -0.054 0.000 0.338 1106 V C 1.248 177.214 176.094 -0.214 0.000 1.363 1106 V CA 0.874 63.121 62.300 -0.087 0.000 1.205 1106 V CB -0.039 31.712 31.823 -0.119 0.000 1.164 1106 V HN 0.322 nan 8.190 nan 0.000 0.458 1107 D N -1.507 118.826 120.400 -0.111 0.000 2.535 1107 D HA 0.087 4.695 4.640 -0.054 0.000 0.229 1107 D C 1.198 177.463 176.300 -0.059 0.000 1.238 1107 D CA 0.199 54.114 54.000 -0.142 0.000 0.824 1107 D CB 0.713 41.486 40.800 -0.046 0.000 1.045 1107 D HN 0.298 nan 8.370 nan 0.000 0.500 1108 S N 2.417 118.106 115.700 -0.019 0.000 2.354 1108 S HA -0.076 4.361 4.470 -0.054 0.000 0.219 1108 S C -0.369 174.225 174.600 -0.011 0.000 1.035 1108 S CA 1.141 59.353 58.200 0.020 0.000 1.037 1108 S CB -1.280 61.941 63.200 0.035 0.000 0.956 1108 S HN 0.369 nan 8.310 nan 0.000 0.428 1109 P HA 0.045 nan 4.420 nan 0.000 0.231 1109 P C -0.296 176.981 177.300 -0.038 0.000 1.158 1109 P CA 0.558 63.640 63.100 -0.031 0.000 0.763 1109 P CB -0.162 31.514 31.700 -0.039 0.000 0.805 1110 L N 2.061 123.249 121.223 -0.059 0.000 2.281 1110 L HA 0.165 4.473 4.340 -0.054 0.000 0.285 1110 L C 0.819 177.680 176.870 -0.016 0.000 1.074 1110 L CA -0.272 54.536 54.840 -0.053 0.000 0.817 1110 L CB 0.240 42.246 42.059 -0.087 0.000 1.168 1110 L HN -0.005 nan 8.230 nan 0.000 0.434 1111 D N 0.415 120.820 120.400 0.008 0.000 2.478 1111 D HA 0.142 4.749 4.640 -0.054 0.000 0.269 1111 D C 0.499 176.831 176.300 0.053 0.000 1.232 1111 D CA -0.508 53.511 54.000 0.032 0.000 1.059 1111 D CB 0.676 41.508 40.800 0.054 0.000 1.104 1111 D HN 0.366 nan 8.370 nan 0.000 0.566 1112 D N -1.621 118.819 120.400 0.067 0.000 2.123 1112 D HA -0.202 4.405 4.640 -0.054 0.000 0.196 1112 D C 1.416 177.812 176.300 0.161 0.000 0.992 1112 D CA 1.091 55.142 54.000 0.085 0.000 0.833 1112 D CB -0.333 40.505 40.800 0.064 0.000 0.954 1112 D HN 0.401 nan 8.370 nan 0.000 0.455 1113 Y N 1.781 122.089 120.300 0.012 0.000 2.163 1113 Y HA -0.106 4.411 4.550 -0.055 0.000 0.288 1113 Y C 1.874 177.779 175.900 0.009 0.000 1.136 1113 Y CA 1.133 59.244 58.100 0.017 0.000 1.147 1113 Y CB -0.534 37.941 38.460 0.025 0.000 0.987 1113 Y HN -0.063 nan 8.280 nan 0.000 0.509 1114 N N 0.456 119.140 118.700 -0.026 0.000 2.188 1114 N HA -0.134 4.573 4.740 -0.054 0.000 0.184 1114 N C 2.000 177.480 175.510 -0.050 0.000 1.018 1114 N CA 1.287 54.245 53.050 -0.152 0.000 0.858 1114 N CB -0.588 37.837 38.487 -0.103 0.000 0.989 1114 N HN 0.437 nan 8.380 nan 0.000 0.426 1115 A N 1.178 124.015 122.820 0.028 0.000 1.908 1115 A HA -0.186 4.102 4.320 -0.054 0.000 0.218 1115 A C 2.185 179.818 177.584 0.081 0.000 1.181 1115 A CA 1.703 53.791 52.037 0.085 0.000 0.627 1115 A CB -0.568 18.475 19.000 0.071 0.000 0.818 1115 A HN 0.258 nan 8.150 nan 0.000 0.445 1116 E N -0.139 120.100 120.200 0.065 0.000 2.204 1116 E HA -0.146 4.171 4.350 -0.054 0.000 0.195 1116 E C 2.126 178.720 176.600 -0.010 0.000 0.990 1116 E CA 1.300 57.733 56.400 0.054 0.000 0.821 1116 E CB -0.144 29.637 29.700 0.136 0.000 0.750 1116 E HN 0.630 nan 8.360 nan 0.000 0.477 1117 R N -1.112 119.345 120.500 -0.071 0.000 2.075 1117 R HA -0.024 4.283 4.340 -0.054 0.000 0.226 1117 R C 2.099 178.345 176.300 -0.090 0.000 1.114 1117 R CA 1.076 57.076 56.100 -0.167 0.000 0.972 1117 R CB -0.419 29.685 30.300 -0.326 0.000 0.869 1117 R HN 0.211 nan 8.270 nan 0.000 0.437 1118 F N 2.616 122.464 119.950 -0.169 0.000 2.161 1118 F HA -0.181 4.313 4.527 -0.055 0.000 0.300 1118 F C 2.160 177.891 175.800 -0.115 0.000 1.089 1118 F CA 1.447 59.369 58.000 -0.130 0.000 1.282 1118 F CB -0.182 38.757 39.000 -0.101 0.000 1.010 1118 F HN -0.174 nan 8.300 nan 0.000 0.485 1119 K N 0.310 120.586 120.400 -0.207 0.000 2.057 1119 K HA -0.238 4.049 4.320 -0.054 0.000 0.207 1119 K C 2.492 178.926 176.600 -0.276 0.000 1.049 1119 K CA 1.534 57.649 56.287 -0.286 0.000 0.931 1119 K CB -0.313 32.111 32.500 -0.127 0.000 0.714 1119 K HN 0.271 nan 8.250 nan 0.000 0.440 1120 R N 0.627 121.005 120.500 -0.203 0.000 2.115 1120 R HA -0.024 4.283 4.340 -0.054 0.000 0.230 1120 R C 2.386 178.538 176.300 -0.248 0.000 1.111 1120 R CA 0.789 56.775 56.100 -0.190 0.000 0.976 1120 R CB -0.107 30.096 30.300 -0.162 0.000 0.870 1120 R HN 0.287 nan 8.270 nan 0.000 0.445 1121 L N 0.482 121.537 121.223 -0.280 0.000 2.044 1121 L HA -0.132 4.175 4.340 -0.054 0.000 0.205 1121 L C 2.239 178.816 176.870 -0.488 0.000 1.075 1121 L CA 1.104 55.754 54.840 -0.316 0.000 0.747 1121 L CB -0.245 41.720 42.059 -0.157 0.000 0.903 1121 L HN 0.352 nan 8.230 nan 0.000 0.435 1122 L N -0.015 120.858 121.223 -0.584 0.000 2.013 1122 L HA -0.312 3.995 4.340 -0.054 0.000 0.212 1122 L C 2.635 179.165 176.870 -0.565 0.000 1.073 1122 L CA 1.661 56.049 54.840 -0.754 0.000 0.753 1122 L CB -0.273 41.291 42.059 -0.825 0.000 0.890 1122 L HN 0.282 nan 8.230 nan 0.000 0.432 1123 K N -0.929 119.240 120.400 -0.386 0.000 2.209 1123 K HA -0.180 4.107 4.320 -0.054 0.000 0.204 1123 K C 1.963 178.427 176.600 -0.227 0.000 1.048 1123 K CA 0.749 56.883 56.287 -0.256 0.000 0.940 1123 K CB 0.009 32.398 32.500 -0.184 0.000 0.729 1123 K HN 0.264 nan 8.250 nan 0.000 0.451 1124 E N 1.179 121.222 120.200 -0.263 0.000 2.076 1124 E HA -0.100 4.217 4.350 -0.054 0.000 0.190 1124 E C 1.516 177.997 176.600 -0.200 0.000 0.979 1124 E CA 1.131 57.417 56.400 -0.191 0.000 0.807 1124 E CB -0.008 29.596 29.700 -0.160 0.000 0.761 1124 E HN 0.245 nan 8.360 nan 0.000 0.454 1125 N N 0.344 118.825 118.700 -0.365 0.000 2.188 1125 N HA -0.128 4.579 4.740 -0.054 0.000 0.184 1125 N C 1.727 177.227 175.510 -0.017 0.000 1.018 1125 N CA 1.458 54.339 53.050 -0.281 0.000 0.858 1125 N CB -0.230 37.826 38.487 -0.718 0.000 0.989 1125 N HN 0.071 nan 8.380 nan 0.000 0.426 1126 S N 0.366 116.033 115.700 -0.055 0.000 2.528 1126 S HA -0.107 4.330 4.470 -0.054 0.000 0.244 1126 S C 1.427 176.023 174.600 -0.007 0.000 0.982 1126 S CA 0.839 59.103 58.200 0.108 0.000 0.953 1126 S CB -0.251 62.955 63.200 0.011 0.000 0.754 1126 S HN 0.257 nan 8.310 nan 0.000 0.529 1127 K N -0.085 120.235 120.400 -0.133 0.000 2.217 1127 K HA 0.023 4.311 4.320 -0.054 0.000 0.202 1127 K C 1.218 177.506 176.600 -0.520 0.000 1.051 1127 K CA 1.144 57.230 56.287 -0.334 0.000 0.952 1127 K CB -0.097 32.133 32.500 -0.450 0.000 0.736 1127 K HN 0.569 nan 8.250 nan 0.000 0.453 1128 H N -1.403 117.694 119.070 0.046 0.000 3.360 1128 H HA 0.227 4.751 4.556 -0.054 0.000 0.262 1128 H C -0.193 175.154 175.328 0.031 0.000 1.149 1128 H CA 0.173 56.245 56.048 0.041 0.000 1.181 1128 H CB 1.357 31.143 29.762 0.040 0.000 1.564 1128 H HN -0.097 nan 8.280 nan 0.000 0.565 1129 T N 1.665 116.276 114.554 0.095 0.000 2.909 1129 T HA 0.300 4.617 4.350 -0.054 0.000 0.299 1129 T C -0.395 174.251 174.700 -0.090 0.000 1.073 1129 T CA -0.882 61.196 62.100 -0.037 0.000 0.999 1129 T CB 3.016 71.770 68.868 -0.190 0.000 1.098 1129 T HN 0.232 nan 8.240 nan 0.000 0.477 1130 Q N 1.808 121.532 119.800 -0.126 0.000 2.245 1130 Q HA 0.724 5.031 4.340 -0.054 0.000 0.256 1130 Q C -1.567 174.336 176.000 -0.162 0.000 0.942 1130 Q CA -0.662 55.134 55.803 -0.012 0.000 0.896 1130 Q CB 1.019 29.806 28.738 0.081 0.000 1.272 1130 Q HN 0.473 nan 8.270 nan 0.000 0.442 1131 F N 1.838 121.873 119.950 0.142 0.000 2.520 1131 F HA 0.514 5.008 4.527 -0.055 0.000 0.322 1131 F C -0.332 175.561 175.800 0.155 0.000 1.103 1131 F CA -1.069 57.045 58.000 0.189 0.000 0.926 1131 F CB 1.669 40.764 39.000 0.159 0.000 1.154 1131 F HN 0.461 nan 8.300 nan 0.000 0.453 1132 I N 4.123 124.889 120.570 0.328 0.000 2.337 1132 I HA 0.325 4.462 4.170 -0.054 0.000 0.285 1132 I C -0.949 175.335 176.117 0.278 0.000 1.041 1132 I CA -0.666 60.777 61.300 0.238 0.000 1.199 1132 I CB 1.037 39.082 38.000 0.075 0.000 1.370 1132 I HN 0.211 nan 8.210 nan 0.000 0.470 1133 V N 7.587 127.656 119.914 0.257 0.000 2.370 1133 V HA 0.352 4.440 4.120 -0.054 0.000 0.279 1133 V C 0.115 176.327 176.094 0.197 0.000 1.029 1133 V CA -0.598 61.845 62.300 0.238 0.000 0.870 1133 V CB 2.057 34.005 31.823 0.209 0.000 0.984 1133 V HN 0.560 nan 8.190 nan 0.000 0.451 1134 I N 4.844 125.528 120.570 0.189 0.000 2.330 1134 I HA 0.697 4.834 4.170 -0.054 0.000 0.286 1134 I C -0.348 175.871 176.117 0.169 0.000 1.025 1134 I CA 0.444 61.842 61.300 0.163 0.000 1.197 1134 I CB 1.173 39.258 38.000 0.142 0.000 1.358 1134 I HN 0.700 nan 8.210 nan 0.000 0.467 1135 T N 4.966 119.627 114.554 0.177 0.000 2.864 1135 T HA 0.449 4.766 4.350 -0.054 0.000 0.299 1135 T C -0.042 174.805 174.700 0.245 0.000 1.166 1135 T CA -0.431 61.800 62.100 0.219 0.000 1.007 1135 T CB 1.180 70.154 68.868 0.176 0.000 1.219 1135 T HN 0.757 nan 8.240 nan 0.000 0.506 1136 H N 1.357 120.462 119.070 0.059 0.000 2.662 1136 H HA 0.343 4.867 4.556 -0.053 0.000 0.268 1136 H C -0.146 175.209 175.328 0.044 0.000 1.152 1136 H CA -0.526 55.550 56.048 0.047 0.000 1.072 1136 H CB -0.705 29.080 29.762 0.039 0.000 1.660 1136 H HN 0.474 nan 8.280 nan 0.000 0.584 1137 N N 1.632 120.217 118.700 -0.193 0.000 2.414 1137 N HA 0.093 4.800 4.740 -0.054 0.000 0.256 1137 N C 0.731 176.208 175.510 -0.054 0.000 1.029 1137 N CA -0.401 52.538 53.050 -0.185 0.000 0.948 1137 N CB 1.127 39.546 38.487 -0.114 0.000 1.102 1137 N HN 0.094 nan 8.380 nan 0.000 0.496 1138 K N 2.976 123.346 120.400 -0.049 0.000 2.211 1138 K HA -0.079 4.209 4.320 -0.054 0.000 0.204 1138 K C 1.173 177.771 176.600 -0.004 0.000 1.047 1138 K CA 0.871 57.150 56.287 -0.014 0.000 0.935 1138 K CB 0.071 32.564 32.500 -0.012 0.000 0.728 1138 K HN 0.649 nan 8.250 nan 0.000 0.452 1139 I N 0.374 120.944 120.570 -0.000 0.000 2.333 1139 I HA -0.177 3.961 4.170 -0.054 0.000 0.246 1139 I C 2.195 178.319 176.117 0.011 0.000 1.106 1139 I CA 1.103 62.409 61.300 0.011 0.000 1.411 1139 I CB -0.759 37.257 38.000 0.026 0.000 1.082 1139 I HN -0.084 nan 8.210 nan 0.000 0.420 1140 V N 0.899 120.833 119.914 0.032 0.000 2.343 1140 V HA -0.268 3.819 4.120 -0.054 0.000 0.247 1140 V C 2.557 178.653 176.094 0.003 0.000 1.051 1140 V CA 1.540 63.862 62.300 0.037 0.000 1.036 1140 V CB -0.638 31.263 31.823 0.129 0.000 0.654 1140 V HN 0.339 nan 8.190 nan 0.000 0.451 1141 M N -0.522 119.088 119.600 0.016 0.000 2.426 1141 M HA -0.173 4.274 4.480 -0.054 0.000 0.261 1141 M C 2.078 178.371 176.300 -0.011 0.000 1.068 1141 M CA 1.361 56.667 55.300 0.010 0.000 1.066 1141 M CB -0.450 32.160 32.600 0.016 0.000 1.399 1141 M HN 0.355 nan 8.290 nan 0.000 0.449 1142 E N 0.430 120.618 120.200 -0.020 0.000 2.106 1142 E HA -0.123 4.194 4.350 -0.054 0.000 0.192 1142 E C 2.130 178.702 176.600 -0.047 0.000 0.984 1142 E CA 1.445 57.828 56.400 -0.029 0.000 0.806 1142 E CB -0.194 29.490 29.700 -0.026 0.000 0.750 1142 E HN 0.561 nan 8.360 nan 0.000 0.458 1143 A N 1.464 124.241 122.820 -0.071 0.000 2.119 1143 A HA 0.141 4.428 4.320 -0.054 0.000 0.217 1143 A C 1.452 178.994 177.584 -0.071 0.000 1.153 1143 A CA 0.735 52.712 52.037 -0.100 0.000 0.692 1143 A CB -0.228 18.664 19.000 -0.180 0.000 0.799 1143 A HN 0.179 nan 8.150 nan 0.000 0.458 1144 A N 0.202 122.996 122.820 -0.043 0.000 2.462 1144 A HA 0.357 4.645 4.320 -0.054 0.000 0.243 1144 A C 0.227 177.794 177.584 -0.028 0.000 1.076 1144 A CA 0.405 52.430 52.037 -0.021 0.000 0.773 1144 A CB 0.029 19.023 19.000 -0.010 0.000 1.010 1144 A HN 0.398 nan 8.150 nan 0.000 0.493 1145 D N 0.185 120.573 120.400 -0.020 0.000 2.392 1145 D HA 0.252 4.859 4.640 -0.054 0.000 0.206 1145 D C -0.090 176.182 176.300 -0.046 0.000 1.046 1145 D CA 0.319 54.303 54.000 -0.026 0.000 0.865 1145 D CB 0.443 41.237 40.800 -0.009 0.000 0.969 1145 D HN 0.342 nan 8.370 nan 0.000 0.509 1146 L N 1.042 122.226 121.223 -0.065 0.000 2.470 1146 L HA 0.457 4.765 4.340 -0.054 0.000 0.268 1146 L C -1.964 174.783 176.870 -0.205 0.000 0.964 1146 L CA -0.924 53.825 54.840 -0.152 0.000 0.839 1146 L CB 2.003 43.965 42.059 -0.162 0.000 1.276 1146 L HN -0.129 nan 8.230 nan 0.000 0.403 1147 L N 4.074 125.139 121.223 -0.264 0.000 2.346 1147 L HA 0.619 4.927 4.340 -0.054 0.000 0.276 1147 L C -0.937 175.739 176.870 -0.324 0.000 1.006 1147 L CA -0.237 54.480 54.840 -0.204 0.000 0.817 1147 L CB 1.537 43.541 42.059 -0.091 0.000 1.272 1147 L HN 0.486 nan 8.230 nan 0.000 0.421 1148 H N 2.450 121.512 119.070 -0.013 0.000 2.589 1148 H HA 0.645 5.169 4.556 -0.054 0.000 0.351 1148 H C -0.353 174.979 175.328 0.006 0.000 1.074 1148 H CA -0.720 55.314 56.048 -0.023 0.000 1.203 1148 H CB 2.068 31.796 29.762 -0.057 0.000 1.558 1148 H HN 0.724 nan 8.280 nan 0.000 0.522 1149 G N 1.563 110.449 108.800 0.143 0.000 2.416 1149 G HA2 0.504 4.431 3.960 -0.054 0.000 0.324 1149 G HA3 0.504 4.431 3.960 -0.054 0.000 0.324 1149 G C -0.437 174.509 174.900 0.076 0.000 1.194 1149 G CA -0.602 44.551 45.100 0.089 0.000 0.922 1149 G HN 0.437 nan 8.290 nan 0.000 0.467 1150 V N 0.265 120.219 119.914 0.066 0.000 2.555 1150 V HA 0.954 5.042 4.120 -0.054 0.000 0.302 1150 V C -0.012 176.085 176.094 0.004 0.000 1.038 1150 V CA -0.622 61.705 62.300 0.045 0.000 0.887 1150 V CB 1.145 33.019 31.823 0.085 0.000 0.991 1150 V HN 1.056 nan 8.190 nan 0.000 0.434 1151 T N 1.640 116.172 114.554 -0.038 0.000 2.916 1151 T HA 0.716 5.033 4.350 -0.054 0.000 0.305 1151 T C -0.792 173.842 174.700 -0.110 0.000 1.119 1151 T CA -0.596 61.470 62.100 -0.056 0.000 1.008 1151 T CB 1.971 70.816 68.868 -0.037 0.000 1.129 1151 T HN 1.086 nan 8.240 nan 0.000 0.480 1152 M N 3.823 123.364 119.600 -0.099 0.000 2.134 1152 M HA 0.513 4.960 4.480 -0.054 0.000 0.310 1152 M C -0.640 175.613 176.300 -0.079 0.000 0.966 1152 M CA -0.673 54.553 55.300 -0.123 0.000 0.922 1152 M CB 1.347 33.875 32.600 -0.120 0.000 1.537 1152 M HN 0.596 nan 8.290 nan 0.000 0.424 1153 V N 4.452 124.321 119.914 -0.074 0.000 2.326 1153 V HA -0.015 4.072 4.120 -0.054 0.000 0.237 1153 V C 1.401 177.474 176.094 -0.034 0.000 1.044 1153 V CA 1.698 63.970 62.300 -0.047 0.000 1.035 1153 V CB -0.806 30.993 31.823 -0.041 0.000 0.675 1153 V HN 0.979 nan 8.190 nan 0.000 0.470 1154 N N 0.220 118.905 118.700 -0.025 0.000 2.218 1154 N HA 0.069 4.777 4.740 -0.054 0.000 0.231 1154 N C 1.432 176.938 175.510 -0.006 0.000 1.036 1154 N CA 0.826 53.871 53.050 -0.008 0.000 1.139 1154 N CB 0.266 38.761 38.487 0.013 0.000 1.456 1154 N HN 0.350 nan 8.380 nan 0.000 0.608 1155 G N 0.626 109.447 108.800 0.034 0.000 3.377 1155 G HA2 0.237 4.164 3.960 -0.054 0.000 0.257 1155 G HA3 0.237 4.164 3.960 -0.054 0.000 0.257 1155 G C -0.249 174.708 174.900 0.094 0.000 1.038 1155 G CA -0.110 45.023 45.100 0.055 0.000 0.809 1155 G HN 0.327 nan 8.290 nan 0.000 0.526 1156 V N -0.801 119.123 119.914 0.016 0.000 2.481 1156 V HA 0.766 4.853 4.120 -0.054 0.000 0.286 1156 V C -0.068 175.875 176.094 -0.252 0.000 1.042 1156 V CA -0.899 61.320 62.300 -0.135 0.000 0.928 1156 V CB 1.294 33.047 31.823 -0.117 0.000 0.986 1156 V HN -0.006 nan 8.190 nan 0.000 0.462 1157 S N 2.382 117.793 115.700 -0.482 0.000 2.690 1157 S HA 0.945 5.382 4.470 -0.054 0.000 0.291 1157 S C -0.000 174.304 174.600 -0.493 0.000 1.138 1157 S CA -0.093 57.745 58.200 -0.604 0.000 1.013 1157 S CB 1.682 64.204 63.200 -1.131 0.000 1.053 1157 S HN 1.557 nan 8.310 nan 0.000 0.539 1158 A N 1.705 124.355 122.820 -0.285 0.000 2.520 1158 A HA 0.727 5.014 4.320 -0.054 0.000 0.298 1158 A C -1.337 176.249 177.584 0.002 0.000 1.051 1158 A CA -0.689 51.289 52.037 -0.097 0.000 0.690 1158 A CB 0.959 19.911 19.000 -0.079 0.000 1.281 1158 A HN 0.632 nan 8.150 nan 0.000 0.402 1159 I N 1.446 122.052 120.570 0.059 0.000 2.433 1159 I HA 0.647 4.784 4.170 -0.054 0.000 0.292 1159 I C -0.875 175.254 176.117 0.020 0.000 1.001 1159 I CA -0.883 60.439 61.300 0.037 0.000 1.119 1159 I CB 1.149 39.126 38.000 -0.038 0.000 1.289 1159 I HN 0.251 nan 8.210 nan 0.000 0.438 1160 V N 7.044 126.998 119.914 0.066 0.000 2.577 1160 V HA 0.260 4.348 4.120 -0.054 0.000 0.294 1160 V C -2.321 173.856 176.094 0.138 0.000 1.052 1160 V CA -1.315 61.034 62.300 0.081 0.000 0.891 1160 V CB 2.430 34.277 31.823 0.039 0.000 1.017 1160 V HN 0.600 nan 8.190 nan 0.000 0.436 1161 P HA 0.064 nan 4.420 nan 0.000 0.260 1161 P C -0.135 177.166 177.300 0.002 0.000 1.185 1161 P CA 0.698 63.834 63.100 0.059 0.000 0.763 1161 P CB 0.903 32.594 31.700 -0.016 0.000 0.776 1162 V N 0.772 120.674 119.914 -0.020 0.000 3.302 1162 V HA 0.726 4.814 4.120 -0.054 0.000 0.304 1162 V C -0.165 175.910 176.094 -0.031 0.000 1.209 1162 V CA -0.945 61.347 62.300 -0.013 0.000 1.032 1162 V CB 1.504 33.329 31.823 0.003 0.000 1.219 1162 V HN 0.293 nan 8.190 nan 0.000 0.469 1163 E N -0.313 119.876 120.200 -0.019 0.000 2.224 1163 E HA 0.602 4.919 4.350 -0.054 0.000 0.265 1163 E C -0.655 175.936 176.600 -0.015 0.000 0.878 1163 E CA -0.512 55.874 56.400 -0.023 0.000 0.759 1163 E CB 1.794 31.483 29.700 -0.019 0.000 1.164 1163 E HN 0.733 nan 8.360 nan 0.000 0.414 1164 V N 0.000 119.903 119.914 -0.018 0.000 2.409 1164 V HA 0.000 4.087 4.120 -0.054 0.000 0.244 1164 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 1164 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 1164 V HN 0.000 nan 8.190 nan 0.000 0.556