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 1zrt_1_D DATA FIRST_RESID 2 DATA SEQUENCE SNVPDHAFSF EGIFGKYDQA QLRRGFQVYN EVCSACHGMK FVPIRTLADD DATA SEQUENCE GGPQLDPTFV REYAAGLDTI IDKDSGEERD RKETDMFPTR VGDGMGPDLS DATA SEQUENCE VMAKARAGFS GPAGSGMNQL FKGMGGPEYI YNYVIGFEEN PEcAPEGIDG DATA SEQUENCE YYYNKTFQIG XXPDTcKXXX GVKITHGSWA RMPPPLVDDQ VTYEDGTPAT DATA SEQUENCE VDQMAQDVSA FLMWAAEPKL VARKQMGLVA MVMLGLLSVM LYLTNKRLWA DATA SEQUENCE PYKGHKA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.687 174.600 0.145 0.000 1.055 2 S CA 0.000 58.253 58.200 0.088 0.000 1.107 2 S CB 0.000 63.246 63.200 0.077 0.000 0.593 3 N N -0.619 118.185 118.700 0.173 0.000 2.249 3 N HA 0.729 5.459 4.740 -0.017 0.000 0.296 3 N C -0.175 175.500 175.510 0.275 0.000 1.051 3 N CA -0.109 53.052 53.050 0.184 0.000 0.815 3 N CB 1.564 40.095 38.487 0.073 0.000 1.487 3 N HN 1.433 nan 8.380 nan 0.000 0.475 4 V N 0.087 120.138 119.914 0.228 0.000 2.743 4 V HA 0.697 4.807 4.120 -0.017 0.000 0.356 4 V C -0.505 175.609 176.094 0.034 0.000 1.594 4 V CA -0.096 62.245 62.300 0.069 0.000 1.652 4 V CB -1.242 30.331 31.823 -0.417 0.000 1.389 4 V HN 1.440 nan 8.190 nan 0.000 0.514 5 P HA 0.102 nan 4.420 nan 0.000 0.211 5 P C 0.717 177.617 177.300 -0.666 0.000 1.083 5 P CA 1.680 64.611 63.100 -0.281 0.000 0.836 5 P CB -1.362 30.289 31.700 -0.082 0.000 0.500 6 D N 3.024 123.089 120.400 -0.558 0.000 2.958 6 D HA -0.352 4.278 4.640 -0.017 0.000 0.309 6 D C 0.977 176.978 176.300 -0.498 0.000 1.093 6 D CA 2.838 56.572 54.000 -0.444 0.000 1.071 6 D CB -1.665 38.928 40.800 -0.345 0.000 1.220 6 D HN 1.455 nan 8.370 nan 0.000 0.496 7 H N -0.591 118.257 119.070 -0.369 0.000 1.914 7 H HA 0.061 4.606 4.556 -0.017 0.000 0.328 7 H C 0.811 175.733 175.328 -0.676 0.000 0.872 7 H CA 0.626 56.267 56.048 -0.678 0.000 1.078 7 H CB -2.147 26.964 29.762 -1.086 0.000 1.570 7 H HN 0.931 nan 8.280 nan 0.000 0.315 8 A N 2.280 124.953 122.820 -0.245 0.000 3.091 8 A HA 0.366 4.676 4.320 -0.017 0.000 0.264 8 A C 0.299 177.856 177.584 -0.046 0.000 1.673 8 A CA -0.667 51.350 52.037 -0.032 0.000 1.362 8 A CB -0.947 18.049 19.000 -0.007 0.000 1.137 8 A HN 0.282 nan 8.150 nan 0.000 0.617 9 F N 0.401 120.168 119.950 -0.306 0.000 2.613 9 F HA -0.150 4.368 4.527 -0.016 0.000 0.309 9 F C 2.021 177.451 175.800 -0.617 0.000 1.056 9 F CA 0.807 58.438 58.000 -0.617 0.000 1.286 9 F CB -0.654 37.546 39.000 -1.334 0.000 0.976 9 F HN 0.566 nan 8.300 nan 0.000 0.646 10 S N 1.574 117.113 115.700 -0.268 0.000 2.381 10 S HA -0.333 4.127 4.470 -0.017 0.000 0.230 10 S C 1.610 176.215 174.600 0.007 0.000 1.052 10 S CA 1.939 60.090 58.200 -0.081 0.000 1.068 10 S CB -1.395 61.837 63.200 0.054 0.000 0.918 10 S HN 0.642 nan 8.310 nan 0.000 0.448 11 F N 2.870 122.991 119.950 0.286 0.000 2.000 11 F HA 0.262 4.780 4.527 -0.015 0.000 0.295 11 F C 1.595 177.479 175.800 0.139 0.000 1.159 11 F CA -0.033 58.082 58.000 0.191 0.000 1.171 11 F CB -1.735 37.406 39.000 0.235 0.000 0.971 11 F HN 0.330 nan 8.300 nan 0.000 0.479 12 E N 1.545 122.118 120.200 0.621 0.000 2.900 12 E HA 0.355 4.695 4.350 -0.017 0.000 0.259 12 E C 0.484 177.222 176.600 0.230 0.000 0.918 12 E CA 0.794 57.425 56.400 0.384 0.000 0.960 12 E CB -1.366 28.567 29.700 0.388 0.000 0.908 12 E HN 1.510 nan 8.360 nan 0.000 0.511 13 G N 1.461 110.375 108.800 0.190 0.000 2.801 13 G HA2 0.203 4.153 3.960 -0.017 0.000 0.648 13 G HA3 0.203 4.153 3.960 -0.017 0.000 0.648 13 G C 0.446 175.473 174.900 0.213 0.000 1.415 13 G CA -0.164 45.042 45.100 0.177 0.000 0.887 13 G HN 1.111 nan 8.290 nan 0.000 0.627 14 I N 1.018 121.694 120.570 0.176 0.000 2.356 14 I HA -0.113 4.047 4.170 -0.017 0.000 0.259 14 I C 1.407 177.629 176.117 0.176 0.000 1.096 14 I CA 2.872 64.205 61.300 0.055 0.000 1.389 14 I CB -1.183 36.706 38.000 -0.185 0.000 1.070 14 I HN 0.776 nan 8.210 nan 0.000 0.445 15 F N -5.121 114.849 119.950 0.032 0.000 2.878 15 F HA 0.538 5.055 4.527 -0.016 0.000 0.322 15 F C 0.778 176.601 175.800 0.037 0.000 1.154 15 F CA -0.846 57.170 58.000 0.027 0.000 0.896 15 F CB 0.207 39.217 39.000 0.017 0.000 1.313 15 F HN -0.064 nan 8.300 nan 0.000 0.451 16 G N 0.322 109.201 108.800 0.131 0.000 4.686 16 G HA2 0.248 4.198 3.960 -0.017 0.000 0.235 16 G HA3 0.248 4.198 3.960 -0.017 0.000 0.235 16 G C 0.373 175.315 174.900 0.071 0.000 1.589 16 G CA 1.424 46.530 45.100 0.010 0.000 1.172 16 G HN 2.523 nan 8.290 nan 0.000 0.660 17 K N -1.791 118.678 120.400 0.115 0.000 1.095 17 K HA 0.232 4.542 4.320 -0.017 0.000 0.721 17 K C 0.901 177.685 176.600 0.306 0.000 2.325 17 K CA 1.584 57.998 56.287 0.211 0.000 1.605 17 K CB -1.844 nan 32.500 nan 0.000 2.579 17 K HN 2.360 nan 8.250 nan 0.000 0.382 18 Y N -0.864 119.584 120.300 0.247 0.000 2.675 18 Y HA -0.098 4.442 4.550 -0.017 0.000 0.084 18 Y C 0.417 176.389 175.900 0.120 0.000 1.807 18 Y CA 0.745 58.987 58.100 0.236 0.000 1.277 18 Y CB -1.030 37.581 38.460 0.253 0.000 1.920 18 Y HN 0.713 nan 8.280 nan 0.000 0.283 19 D N 4.597 125.117 120.400 0.200 0.000 2.453 19 D HA 0.039 4.669 4.640 -0.017 0.000 0.223 19 D C 1.422 177.770 176.300 0.080 0.000 1.183 19 D CA -0.005 54.059 54.000 0.106 0.000 0.933 19 D CB 0.720 41.559 40.800 0.066 0.000 1.038 19 D HN 0.680 nan 8.370 nan 0.000 0.513 20 Q N 2.576 122.421 119.800 0.074 0.000 2.274 20 Q HA -0.349 3.981 4.340 -0.017 0.000 0.217 20 Q C 1.389 177.396 176.000 0.012 0.000 1.008 20 Q CA 2.082 57.901 55.803 0.028 0.000 0.925 20 Q CB 0.216 28.968 28.738 0.025 0.000 0.957 20 Q HN 0.555 nan 8.270 nan 0.000 0.416 21 A N 0.627 123.464 122.820 0.028 0.000 1.821 21 A HA -0.298 4.012 4.320 -0.017 0.000 0.215 21 A C 1.934 179.552 177.584 0.057 0.000 1.216 21 A CA 1.828 53.886 52.037 0.034 0.000 0.615 21 A CB -1.181 17.844 19.000 0.041 0.000 0.862 21 A HN 0.624 nan 8.150 nan 0.000 0.450 22 Q N -0.590 119.257 119.800 0.078 0.000 2.207 22 Q HA -0.258 4.072 4.340 -0.017 0.000 0.215 22 Q C 1.962 178.031 176.000 0.115 0.000 1.006 22 Q CA 2.258 58.128 55.803 0.112 0.000 0.903 22 Q CB -0.360 28.442 28.738 0.106 0.000 0.947 22 Q HN 0.691 nan 8.270 nan 0.000 0.414 23 L N -0.588 120.677 121.223 0.070 0.000 1.993 23 L HA -0.167 4.164 4.340 -0.017 0.000 0.206 23 L C 2.729 179.637 176.870 0.063 0.000 1.074 23 L CA 1.496 56.378 54.840 0.070 0.000 0.746 23 L CB -0.578 41.429 42.059 -0.086 0.000 0.896 23 L HN 0.250 nan 8.230 nan 0.000 0.435 24 R N 0.715 121.211 120.500 -0.006 0.000 2.140 24 R HA -0.220 4.110 4.340 -0.017 0.000 0.250 24 R C 2.325 178.542 176.300 -0.138 0.000 1.150 24 R CA 1.727 57.785 56.100 -0.070 0.000 0.966 24 R CB -0.352 29.883 30.300 -0.109 0.000 0.869 24 R HN 0.251 nan 8.270 nan 0.000 0.445 25 R N -0.469 119.969 120.500 -0.102 0.000 2.080 25 R HA -0.074 4.256 4.340 -0.017 0.000 0.236 25 R C 2.501 178.690 176.300 -0.186 0.000 1.137 25 R CA 1.563 57.527 56.100 -0.226 0.000 0.943 25 R CB -1.155 29.164 30.300 0.032 0.000 0.846 25 R HN 0.509 nan 8.270 nan 0.000 0.431 26 G N 1.771 110.569 108.800 -0.002 0.000 2.491 26 G HA2 -0.336 3.614 3.960 -0.017 0.000 0.218 26 G HA3 -0.336 3.614 3.960 -0.017 0.000 0.218 26 G C 1.245 176.033 174.900 -0.187 0.000 1.180 26 G CA 0.806 45.944 45.100 0.064 0.000 0.774 26 G HN 0.263 nan 8.290 nan 0.000 0.562 27 F N 1.608 121.095 119.950 -0.772 0.000 2.032 27 F HA -0.227 4.291 4.527 -0.015 0.000 0.297 27 F C 2.750 178.221 175.800 -0.547 0.000 1.125 27 F CA 2.333 59.582 58.000 -1.253 0.000 1.202 27 F CB -1.070 37.510 39.000 -0.701 0.000 0.958 27 F HN 0.271 nan 8.300 nan 0.000 0.491 28 Q N -0.159 119.626 119.800 -0.026 0.000 1.998 28 Q HA -0.273 4.057 4.340 -0.017 0.000 0.209 28 Q C 2.397 178.350 176.000 -0.077 0.000 1.002 28 Q CA 2.793 58.510 55.803 -0.144 0.000 0.858 28 Q CB -1.124 27.396 28.738 -0.363 0.000 0.932 28 Q HN 0.485 nan 8.270 nan 0.000 0.416 29 V N 0.365 120.211 119.914 -0.114 0.000 2.317 29 V HA -0.307 3.803 4.120 -0.017 0.000 0.251 29 V C 2.041 178.185 176.094 0.083 0.000 1.065 29 V CA 2.446 64.734 62.300 -0.020 0.000 1.049 29 V CB -0.618 31.223 31.823 0.030 0.000 0.651 29 V HN 0.538 nan 8.190 nan 0.000 0.450 30 Y N 1.679 121.962 120.300 -0.028 0.000 2.092 30 Y HA -0.223 4.317 4.550 -0.015 0.000 0.282 30 Y C 2.446 178.389 175.900 0.072 0.000 1.126 30 Y CA 2.221 60.338 58.100 0.027 0.000 1.111 30 Y CB -1.237 37.211 38.460 -0.020 0.000 0.987 30 Y HN 0.479 nan 8.280 nan 0.000 0.489 31 N N -0.427 118.103 118.700 -0.283 0.000 2.258 31 N HA -0.232 4.498 4.740 -0.017 0.000 0.187 31 N C 1.489 176.903 175.510 -0.160 0.000 1.012 31 N CA 1.376 54.249 53.050 -0.294 0.000 0.870 31 N CB -0.101 38.452 38.487 0.110 0.000 0.977 31 N HN 0.573 nan 8.380 nan 0.000 0.434 32 E N -0.802 119.347 120.200 -0.085 0.000 2.190 32 E HA 0.098 4.438 4.350 -0.017 0.000 0.191 32 E C -0.525 176.062 176.600 -0.021 0.000 0.978 32 E CA 0.202 56.572 56.400 -0.051 0.000 0.839 32 E CB 0.929 30.600 29.700 -0.048 0.000 0.787 32 E HN 0.013 nan 8.360 nan 0.000 0.473 33 V N -1.210 118.710 119.914 0.010 0.000 2.777 33 V HA 0.245 4.355 4.120 -0.017 0.000 0.306 33 V C -0.619 175.574 176.094 0.164 0.000 1.112 33 V CA -0.499 61.839 62.300 0.063 0.000 0.917 33 V CB 1.445 33.306 31.823 0.063 0.000 1.018 33 V HN 0.456 nan 8.190 nan 0.000 0.426 34 C N 2.936 122.361 119.300 0.209 0.000 5.996 34 C HA -0.172 4.279 4.460 -0.017 0.000 0.294 34 C C 2.366 177.613 174.990 0.429 0.000 2.098 34 C CA 0.859 60.124 59.018 0.412 0.000 1.881 34 C CB -1.954 26.183 27.740 0.663 0.000 2.961 34 C HN 1.138 nan 8.230 nan 0.000 0.453 35 S N 0.581 116.354 115.700 0.121 0.000 2.528 35 S HA 0.081 4.541 4.470 -0.017 0.000 0.244 35 S C 1.496 176.146 174.600 0.084 0.000 0.982 35 S CA 2.044 60.210 58.200 -0.057 0.000 0.953 35 S CB -0.145 62.847 63.200 -0.347 0.000 0.754 35 S HN 0.976 nan 8.310 nan 0.000 0.529 36 A N 0.251 123.125 122.820 0.091 0.000 1.908 36 A HA 0.044 4.354 4.320 -0.017 0.000 0.217 36 A C 2.285 179.892 177.584 0.038 0.000 1.378 36 A CA 0.995 53.062 52.037 0.051 0.000 0.613 36 A CB -1.157 17.859 19.000 0.027 0.000 1.053 36 A HN 0.677 nan 8.150 nan 0.000 0.484 37 C N -0.385 118.906 119.300 -0.014 0.000 2.514 37 C HA 0.243 4.693 4.460 -0.017 0.000 0.271 37 C C 1.397 176.290 174.990 -0.163 0.000 1.399 37 C CA -0.427 58.520 59.018 -0.118 0.000 1.765 37 C CB -1.586 26.017 27.740 -0.229 0.000 1.893 37 C HN 0.494 nan 8.230 nan 0.000 0.531 38 H N -0.143 119.000 119.070 0.121 0.000 3.209 38 H HA 0.707 5.253 4.556 -0.017 0.000 0.225 38 H C 0.596 176.009 175.328 0.140 0.000 1.599 38 H CA 0.932 57.050 56.048 0.116 0.000 1.691 38 H CB 0.663 30.500 29.762 0.125 0.000 1.473 38 H HN 0.357 nan 8.280 nan 0.000 0.981 39 G N -0.743 108.227 108.800 0.282 0.000 2.340 39 G HA2 0.408 4.358 3.960 -0.017 0.000 0.299 39 G HA3 0.408 4.358 3.960 -0.017 0.000 0.299 39 G C -1.575 173.335 174.900 0.017 0.000 1.291 39 G CA -0.672 44.545 45.100 0.195 0.000 0.841 39 G HN 0.356 nan 8.290 nan 0.000 0.500 40 M N 0.981 120.569 119.600 -0.021 0.000 2.291 40 M HA 0.219 4.689 4.480 -0.017 0.000 0.202 40 M C 0.723 176.886 176.300 -0.229 0.000 0.985 40 M CA -0.531 54.657 55.300 -0.186 0.000 0.993 40 M CB 1.953 34.373 32.600 -0.300 0.000 2.723 40 M HN 0.599 nan 8.290 nan 0.000 0.402 41 K N 0.765 120.879 120.400 -0.477 0.000 2.077 41 K HA -0.132 4.178 4.320 -0.017 0.000 0.213 41 K C 0.383 176.645 176.600 -0.564 0.000 1.051 41 K CA 1.880 57.770 56.287 -0.662 0.000 0.929 41 K CB -0.090 31.718 32.500 -1.152 0.000 0.715 41 K HN 0.494 nan 8.250 nan 0.000 0.451 42 F N 0.172 120.109 119.950 -0.022 0.000 2.837 42 F HA 0.212 4.729 4.527 -0.016 0.000 0.298 42 F C -0.153 175.625 175.800 -0.037 0.000 1.161 42 F CA -0.702 57.280 58.000 -0.030 0.000 1.353 42 F CB 0.241 39.205 39.000 -0.061 0.000 0.951 42 F HN -0.344 nan 8.300 nan 0.000 0.508 43 V N 2.760 122.721 119.914 0.078 0.000 2.304 43 V HA 0.280 4.390 4.120 -0.017 0.000 0.269 43 V C -2.226 174.034 176.094 0.277 0.000 1.036 43 V CA -2.261 60.096 62.300 0.096 0.000 0.840 43 V CB 0.719 32.475 31.823 -0.112 0.000 1.036 43 V HN -0.010 nan 8.190 nan 0.000 0.466 44 P HA 0.085 nan 4.420 nan 0.000 0.264 44 P C 0.948 178.404 177.300 0.259 0.000 1.193 44 P CA 0.007 63.213 63.100 0.177 0.000 0.763 44 P CB 0.708 32.485 31.700 0.128 0.000 0.810 45 I N 4.248 124.904 120.570 0.144 0.000 2.113 45 I HA -0.206 3.954 4.170 -0.017 0.000 0.238 45 I C 2.168 178.388 176.117 0.171 0.000 1.070 45 I CA 1.683 63.028 61.300 0.075 0.000 1.332 45 I CB -1.362 36.533 38.000 -0.174 0.000 1.044 45 I HN 0.453 nan 8.210 nan 0.000 0.402 46 R N 1.096 121.665 120.500 0.116 0.000 2.407 46 R HA -0.187 4.143 4.340 -0.017 0.000 0.241 46 R C 1.623 178.051 176.300 0.214 0.000 1.180 46 R CA 1.645 57.827 56.100 0.136 0.000 1.048 46 R CB -1.862 28.495 30.300 0.096 0.000 0.847 46 R HN 0.562 nan 8.270 nan 0.000 0.488 47 T N -1.505 113.225 114.554 0.294 0.000 3.113 47 T HA 0.119 4.459 4.350 -0.017 0.000 0.256 47 T C 0.808 175.829 174.700 0.534 0.000 1.131 47 T CA 0.036 62.378 62.100 0.403 0.000 1.074 47 T CB -0.018 69.089 68.868 0.398 0.000 0.944 47 T HN 0.205 nan 8.240 nan 0.000 0.516 48 L N 2.254 123.762 121.223 0.476 0.000 2.384 48 L HA 0.612 4.942 4.340 -0.017 0.000 0.258 48 L C 0.763 177.815 176.870 0.304 0.000 1.266 48 L CA -0.253 54.861 54.840 0.455 0.000 1.162 48 L CB -0.959 41.438 42.059 0.565 0.000 1.375 48 L HN 0.540 nan 8.230 nan 0.000 0.420 49 A N 0.540 123.509 122.820 0.249 0.000 4.379 49 A HA 0.157 4.467 4.320 -0.017 0.000 0.104 49 A C 0.101 177.799 177.584 0.189 0.000 1.250 49 A CA 0.088 52.237 52.037 0.187 0.000 1.448 49 A CB -0.221 18.885 19.000 0.177 0.000 1.692 49 A HN 0.440 nan 8.150 nan 0.000 0.785 50 D N -0.273 120.231 120.400 0.173 0.000 4.590 50 D HA -0.300 4.330 4.640 -0.017 0.000 0.236 50 D C 0.540 176.932 176.300 0.153 0.000 0.534 50 D CA 3.438 57.541 54.000 0.170 0.000 1.368 50 D CB -1.180 39.758 40.800 0.229 0.000 0.860 50 D HN 1.234 nan 8.370 nan 0.000 0.382 51 D N -2.788 117.725 120.400 0.188 0.000 5.355 51 D HA 0.315 4.945 4.640 -0.017 0.000 0.362 51 D C 1.412 177.842 176.300 0.217 0.000 1.870 51 D CA 1.221 55.313 54.000 0.152 0.000 1.038 51 D CB -0.747 40.132 40.800 0.132 0.000 1.544 51 D HN 0.814 nan 8.370 nan 0.000 0.702 52 G N 0.276 109.227 108.800 0.252 0.000 4.674 52 G HA2 -0.099 3.852 3.960 -0.017 0.000 0.322 52 G HA3 -0.099 3.852 3.960 -0.017 0.000 0.322 52 G C 0.834 176.030 174.900 0.492 0.000 1.649 52 G CA 2.152 47.485 45.100 0.387 0.000 1.604 52 G HN 1.294 nan 8.290 nan 0.000 0.855 53 G N 0.307 109.197 108.800 0.150 0.000 2.990 53 G HA2 0.677 4.627 3.960 -0.017 0.000 0.208 53 G HA3 0.677 4.627 3.960 -0.017 0.000 0.208 53 G C -2.849 171.731 174.900 -0.532 0.000 1.334 53 G CA -0.449 44.381 45.100 -0.450 0.000 1.024 53 G HN 0.447 nan 8.290 nan 0.000 0.574 54 P HA 0.007 nan 4.420 nan 0.000 0.255 54 P C -0.151 177.077 177.300 -0.120 0.000 1.161 54 P CA 0.717 63.679 63.100 -0.230 0.000 0.768 54 P CB 0.236 31.884 31.700 -0.086 0.000 0.746 55 Q N 2.266 122.052 119.800 -0.024 0.000 2.162 55 Q HA 0.745 5.075 4.340 -0.017 0.000 0.197 55 Q C -0.217 175.839 176.000 0.093 0.000 1.013 55 Q CA -0.690 55.143 55.803 0.050 0.000 1.040 55 Q CB 0.797 29.564 28.738 0.049 0.000 1.114 55 Q HN 0.339 nan 8.270 nan 0.000 0.547 56 L N -0.155 121.148 121.223 0.135 0.000 2.948 56 L HA 0.108 4.438 4.340 -0.017 0.000 0.248 56 L C -1.255 175.739 176.870 0.207 0.000 0.977 56 L CA -0.813 54.148 54.840 0.202 0.000 1.002 56 L CB 1.638 43.913 42.059 0.361 0.000 1.519 56 L HN 0.718 nan 8.230 nan 0.000 0.422 57 D N 2.380 122.914 120.400 0.223 0.000 2.424 57 D HA 0.112 4.742 4.640 -0.017 0.000 0.244 57 D C -1.927 174.491 176.300 0.196 0.000 1.134 57 D CA -1.139 52.968 54.000 0.178 0.000 0.881 57 D CB 2.080 42.966 40.800 0.142 0.000 1.191 57 D HN 0.178 nan 8.370 nan 0.000 0.445 58 P HA -0.176 nan 4.420 nan 0.000 0.217 58 P C 1.291 178.646 177.300 0.091 0.000 1.162 58 P CA 1.889 65.051 63.100 0.103 0.000 0.901 58 P CB 0.056 31.805 31.700 0.080 0.000 0.793 59 T N -0.952 113.662 114.554 0.100 0.000 2.720 59 T HA -0.201 4.139 4.350 -0.017 0.000 0.268 59 T C 1.455 176.235 174.700 0.133 0.000 1.037 59 T CA 1.244 63.400 62.100 0.094 0.000 1.144 59 T CB -1.042 67.880 68.868 0.090 0.000 0.864 59 T HN 0.059 nan 8.240 nan 0.000 0.444 60 F N 2.415 122.389 119.950 0.041 0.000 2.171 60 F HA -0.083 4.435 4.527 -0.016 0.000 0.300 60 F C 2.049 177.908 175.800 0.100 0.000 1.090 60 F CA 0.339 58.364 58.000 0.042 0.000 1.293 60 F CB -0.828 38.177 39.000 0.008 0.000 1.013 60 F HN -0.037 nan 8.300 nan 0.000 0.486 61 V N 1.390 121.220 119.914 -0.141 0.000 2.223 61 V HA -0.307 3.803 4.120 -0.017 0.000 0.244 61 V C 2.567 178.578 176.094 -0.140 0.000 1.045 61 V CA 2.291 64.490 62.300 -0.169 0.000 1.000 61 V CB -1.053 30.780 31.823 0.016 0.000 0.635 61 V HN 0.227 nan 8.190 nan 0.000 0.445 62 R N -0.078 120.384 120.500 -0.063 0.000 2.136 62 R HA -0.306 4.024 4.340 -0.017 0.000 0.242 62 R C 2.459 178.715 176.300 -0.073 0.000 1.131 62 R CA 2.409 58.473 56.100 -0.060 0.000 0.937 62 R CB -0.630 29.661 30.300 -0.016 0.000 0.863 62 R HN 0.714 nan 8.270 nan 0.000 0.435 63 E N -0.169 120.009 120.200 -0.037 0.000 2.065 63 E HA -0.289 4.051 4.350 -0.017 0.000 0.201 63 E C 1.929 178.518 176.600 -0.018 0.000 1.016 63 E CA 1.728 58.127 56.400 -0.001 0.000 0.818 63 E CB -0.288 29.464 29.700 0.087 0.000 0.749 63 E HN 0.332 nan 8.360 nan 0.000 0.453 64 Y N 1.173 121.280 120.300 -0.322 0.000 2.030 64 Y HA -0.282 4.258 4.550 -0.017 0.000 0.274 64 Y C 2.091 177.866 175.900 -0.208 0.000 1.153 64 Y CA 1.687 59.591 58.100 -0.327 0.000 1.115 64 Y CB -1.308 36.827 38.460 -0.542 0.000 0.969 64 Y HN 0.152 nan 8.280 nan 0.000 0.488 65 A N 1.422 123.973 122.820 -0.449 0.000 1.877 65 A HA -0.333 3.978 4.320 -0.017 0.000 0.218 65 A C 2.615 180.010 177.584 -0.316 0.000 1.301 65 A CA 3.590 55.315 52.037 -0.521 0.000 0.699 65 A CB -1.885 16.927 19.000 -0.313 0.000 0.844 65 A HN 1.014 nan 8.150 nan 0.000 0.464 66 A N -1.370 121.346 122.820 -0.173 0.000 1.899 66 A HA -0.216 4.094 4.320 -0.017 0.000 0.230 66 A C 2.866 180.390 177.584 -0.100 0.000 1.593 66 A CA 3.611 55.584 52.037 -0.106 0.000 0.728 66 A CB -1.967 16.999 19.000 -0.056 0.000 0.848 66 A HN 1.712 nan 8.150 nan 0.000 0.490 67 G N 0.065 108.826 108.800 -0.066 0.000 2.802 67 G HA2 -0.224 3.726 3.960 -0.017 0.000 0.222 67 G HA3 -0.224 3.726 3.960 -0.017 0.000 0.222 67 G C 0.864 175.733 174.900 -0.053 0.000 1.248 67 G CA 1.483 46.569 45.100 -0.023 0.000 0.787 67 G HN 0.683 nan 8.290 nan 0.000 0.643 68 L N 0.758 121.913 121.223 -0.113 0.000 2.463 68 L HA 0.018 4.348 4.340 -0.017 0.000 0.300 68 L C 1.048 177.867 176.870 -0.085 0.000 1.315 68 L CA 0.191 54.964 54.840 -0.112 0.000 0.824 68 L CB -0.127 41.792 42.059 -0.233 0.000 1.058 68 L HN 0.258 nan 8.230 nan 0.000 0.588 69 D N -0.264 120.100 120.400 -0.060 0.000 2.144 69 D HA -0.099 4.531 4.640 -0.017 0.000 0.231 69 D C 1.269 177.539 176.300 -0.051 0.000 1.397 69 D CA 1.141 55.116 54.000 -0.042 0.000 0.898 69 D CB 0.154 40.938 40.800 -0.026 0.000 1.338 69 D HN 0.785 nan 8.370 nan 0.000 0.530 70 T N -2.009 112.523 114.554 -0.036 0.000 3.051 70 T HA 0.139 4.479 4.350 -0.017 0.000 0.255 70 T C 1.056 175.735 174.700 -0.036 0.000 1.085 70 T CA -0.358 61.720 62.100 -0.036 0.000 1.109 70 T CB -0.222 68.632 68.868 -0.024 0.000 0.921 70 T HN 0.480 nan 8.240 nan 0.000 0.488 71 I N 2.161 122.712 120.570 -0.032 0.000 4.761 71 I HA -0.239 3.921 4.170 -0.017 0.000 0.126 71 I C 1.226 177.330 176.117 -0.022 0.000 1.165 71 I CA -0.233 61.050 61.300 -0.028 0.000 2.667 71 I CB -1.329 36.648 38.000 -0.038 0.000 1.877 71 I HN 0.346 nan 8.210 nan 0.000 0.326 72 I N 2.933 123.494 120.570 -0.015 0.000 4.619 72 I HA -0.274 3.886 4.170 -0.017 0.000 0.048 72 I C 0.989 177.099 176.117 -0.011 0.000 0.712 72 I CA 2.106 63.399 61.300 -0.012 0.000 1.106 72 I CB 0.266 38.262 38.000 -0.007 0.000 0.988 72 I HN 0.846 nan 8.210 nan 0.000 0.443 73 D N -3.051 117.344 120.400 -0.007 0.000 2.665 73 D HA 0.197 4.827 4.640 -0.017 0.000 0.287 73 D C -0.133 176.165 176.300 -0.003 0.000 1.266 73 D CA -0.345 53.651 54.000 -0.006 0.000 0.830 73 D CB 1.017 41.813 40.800 -0.007 0.000 1.356 73 D HN 0.310 nan 8.370 nan 0.000 0.437 74 K N 0.289 120.688 120.400 -0.001 0.000 1.991 74 K HA 0.141 4.451 4.320 -0.017 0.000 0.208 74 K C 1.077 177.677 176.600 0.001 0.000 1.038 74 K CA 1.348 57.635 56.287 0.001 0.000 0.943 74 K CB -0.388 32.113 32.500 0.002 0.000 0.736 74 K HN 0.288 nan 8.250 nan 0.000 0.440 75 D N 0.458 120.859 120.400 0.000 0.000 2.735 75 D HA 0.003 4.633 4.640 -0.017 0.000 0.267 75 D C 0.118 176.418 176.300 -0.000 0.000 1.081 75 D CA 0.930 54.930 54.000 0.000 0.000 0.980 75 D CB -0.041 40.759 40.800 0.001 0.000 1.129 75 D HN 0.229 nan 8.370 nan 0.000 0.459 76 S N 0.523 116.223 115.700 -0.001 0.000 3.988 76 S HA 0.298 4.758 4.470 -0.017 0.000 0.180 76 S C 1.038 175.637 174.600 -0.002 0.000 1.242 76 S CA -0.099 58.100 58.200 -0.002 0.000 0.947 76 S CB -0.914 62.285 63.200 -0.002 0.000 1.519 76 S HN 0.388 nan 8.310 nan 0.000 0.439 77 G N 1.309 110.108 108.800 -0.002 0.000 2.384 77 G HA2 0.181 4.131 3.960 -0.017 0.000 0.289 77 G HA3 0.181 4.131 3.960 -0.017 0.000 0.289 77 G C -0.116 174.783 174.900 -0.003 0.000 0.823 77 G CA -0.085 45.014 45.100 -0.002 0.000 1.740 77 G HN 0.764 nan 8.290 nan 0.000 0.422 78 E N 1.508 121.705 120.200 -0.004 0.000 2.451 78 E HA 0.102 4.442 4.350 -0.017 0.000 0.295 78 E C 0.059 176.655 176.600 -0.007 0.000 0.966 78 E CA -0.706 55.691 56.400 -0.005 0.000 0.808 78 E CB 1.330 31.027 29.700 -0.004 0.000 1.242 78 E HN 0.540 nan 8.360 nan 0.000 0.412 79 E N 2.132 122.327 120.200 -0.008 0.000 2.504 79 E HA 0.066 4.406 4.350 -0.017 0.000 0.266 79 E C 0.301 176.894 176.600 -0.013 0.000 1.239 79 E CA 0.582 56.976 56.400 -0.011 0.000 1.064 79 E CB 0.463 30.156 29.700 -0.011 0.000 0.996 79 E HN 0.557 nan 8.360 nan 0.000 0.479 80 R N -0.839 119.651 120.500 -0.017 0.000 2.741 80 R HA 0.212 4.542 4.340 -0.017 0.000 0.274 80 R C -0.403 175.882 176.300 -0.026 0.000 1.029 80 R CA -0.765 55.324 56.100 -0.019 0.000 0.880 80 R CB 0.383 30.672 30.300 -0.019 0.000 1.264 80 R HN 0.248 nan 8.270 nan 0.000 0.465 81 D N 0.114 120.497 120.400 -0.028 0.000 2.003 81 D HA -0.083 4.547 4.640 -0.017 0.000 0.251 81 D C 0.980 177.248 176.300 -0.054 0.000 1.063 81 D CA 2.515 56.493 54.000 -0.037 0.000 0.968 81 D CB 0.081 40.860 40.800 -0.035 0.000 1.349 81 D HN 0.627 nan 8.370 nan 0.000 0.514 82 R N -0.285 120.174 120.500 -0.068 0.000 2.361 82 R HA 0.071 4.401 4.340 -0.017 0.000 0.233 82 R C 0.364 176.596 176.300 -0.113 0.000 0.668 82 R CA 0.145 56.186 56.100 -0.098 0.000 0.890 82 R CB -1.130 nan 30.300 nan 0.000 1.565 82 R HN 0.208 nan 8.270 nan 0.000 0.480 83 K N 1.137 121.486 120.400 -0.084 0.000 2.391 83 K HA -0.256 4.054 4.320 -0.017 0.000 0.248 83 K C 0.951 177.491 176.600 -0.100 0.000 1.167 83 K CA 1.352 57.594 56.287 -0.075 0.000 1.152 83 K CB 0.378 32.850 32.500 -0.047 0.000 0.674 83 K HN 0.810 nan 8.250 nan 0.000 0.397 84 E N 0.703 120.853 120.200 -0.083 0.000 2.338 84 E HA -0.154 4.186 4.350 -0.017 0.000 0.197 84 E C 1.143 177.717 176.600 -0.043 0.000 1.007 84 E CA 1.533 57.883 56.400 -0.084 0.000 0.849 84 E CB -0.062 29.612 29.700 -0.043 0.000 0.774 84 E HN 0.733 nan 8.360 nan 0.000 0.506 85 T N -1.793 112.745 114.554 -0.027 0.000 3.160 85 T HA -0.003 4.337 4.350 -0.017 0.000 0.257 85 T C 0.131 174.830 174.700 -0.001 0.000 1.147 85 T CA 0.071 62.170 62.100 -0.001 0.000 1.064 85 T CB -0.124 68.746 68.868 0.003 0.000 0.949 85 T HN -0.003 nan 8.240 nan 0.000 0.526 86 D N 0.994 121.378 120.400 -0.027 0.000 2.437 86 D HA 0.464 5.094 4.640 -0.017 0.000 0.259 86 D C 0.570 176.867 176.300 -0.005 0.000 1.118 86 D CA -0.689 53.300 54.000 -0.020 0.000 1.017 86 D CB 0.585 41.358 40.800 -0.046 0.000 1.120 86 D HN 0.066 nan 8.370 nan 0.000 0.541 87 M N -0.174 119.440 119.600 0.024 0.000 2.369 87 M HA 0.314 4.784 4.480 -0.017 0.000 0.291 87 M C 0.112 176.464 176.300 0.086 0.000 1.178 87 M CA -0.551 54.807 55.300 0.096 0.000 0.996 87 M CB 0.067 32.722 32.600 0.091 0.000 1.472 87 M HN 0.209 nan 8.290 nan 0.000 0.496 88 F N 1.271 121.207 119.950 -0.023 0.000 2.553 88 F HA 0.159 4.677 4.527 -0.016 0.000 0.356 88 F C -1.627 174.157 175.800 -0.026 0.000 1.142 88 F CA -0.690 57.305 58.000 -0.007 0.000 1.322 88 F CB -0.563 38.485 39.000 0.080 0.000 1.126 88 F HN 0.296 nan 8.300 nan 0.000 0.599 89 P HA 0.179 nan 4.420 nan 0.000 0.286 89 P C -0.782 176.560 177.300 0.071 0.000 1.293 89 P CA -0.332 62.801 63.100 0.056 0.000 0.770 89 P CB 0.444 32.151 31.700 0.012 0.000 1.206 90 T N -0.766 113.804 114.554 0.027 0.000 2.913 90 T HA 0.481 4.821 4.350 -0.017 0.000 0.287 90 T C 0.693 175.416 174.700 0.037 0.000 1.008 90 T CA -0.426 61.682 62.100 0.013 0.000 1.067 90 T CB 0.203 69.065 68.868 -0.010 0.000 0.996 90 T HN 0.346 nan 8.240 nan 0.000 0.513 91 R N 2.477 123.000 120.500 0.038 0.000 4.071 91 R HA 0.514 4.844 4.340 -0.017 0.000 0.220 91 R C 1.370 177.686 176.300 0.027 0.000 1.614 91 R CA -0.378 55.751 56.100 0.050 0.000 1.505 91 R CB -1.875 28.471 30.300 0.077 0.000 1.384 91 R HN 0.672 nan 8.270 nan 0.000 0.758 92 V N 0.579 120.505 119.914 0.020 0.000 2.372 92 V HA -0.249 3.861 4.120 -0.017 0.000 0.230 92 V C 1.560 177.663 176.094 0.016 0.000 0.964 92 V CA 2.386 64.695 62.300 0.014 0.000 1.096 92 V CB -0.990 30.841 31.823 0.013 0.000 0.805 92 V HN 1.248 nan 8.190 nan 0.000 0.522 93 G N -2.543 106.266 108.800 0.015 0.000 2.338 93 G HA2 0.455 4.405 3.960 -0.017 0.000 0.295 93 G HA3 0.455 4.405 3.960 -0.017 0.000 0.295 93 G C -1.260 173.651 174.900 0.018 0.000 1.461 93 G CA 0.109 45.220 45.100 0.018 0.000 0.817 93 G HN 0.812 nan 8.290 nan 0.000 0.556 94 D N -0.772 119.643 120.400 0.024 0.000 4.621 94 D HA 0.116 4.746 4.640 -0.017 0.000 0.241 94 D C 1.333 177.647 176.300 0.024 0.000 1.065 94 D CA 2.856 56.873 54.000 0.029 0.000 1.247 94 D CB -0.899 39.916 40.800 0.027 0.000 0.793 94 D HN 2.341 nan 8.370 nan 0.000 0.391 95 G N 2.405 111.222 108.800 0.029 0.000 2.299 95 G HA2 -0.305 3.645 3.960 -0.017 0.000 0.237 95 G HA3 -0.305 3.645 3.960 -0.017 0.000 0.237 95 G C 0.799 175.690 174.900 -0.014 0.000 1.027 95 G CA 0.692 45.804 45.100 0.020 0.000 0.619 95 G HN 0.491 nan 8.290 nan 0.000 0.513 96 M N 0.857 120.447 119.600 -0.017 0.000 1.921 96 M HA 0.584 5.054 4.480 -0.017 0.000 0.243 96 M C 1.127 177.388 176.300 -0.066 0.000 1.280 96 M CA 0.799 56.070 55.300 -0.049 0.000 0.988 96 M CB 0.095 32.686 32.600 -0.014 0.000 1.336 96 M HN 0.673 nan 8.290 nan 0.000 0.496 97 G N -0.516 108.227 108.800 -0.095 0.000 2.725 97 G HA2 0.646 4.596 3.960 -0.017 0.000 0.288 97 G HA3 0.646 4.596 3.960 -0.017 0.000 0.288 97 G C -2.996 172.026 174.900 0.204 0.000 1.399 97 G CA -1.155 43.939 45.100 -0.009 0.000 0.859 97 G HN 0.335 nan 8.290 nan 0.000 0.479 98 P HA -0.003 nan 4.420 nan 0.000 0.257 98 P C 0.107 177.513 177.300 0.177 0.000 1.162 98 P CA 0.208 63.412 63.100 0.175 0.000 0.762 98 P CB 0.428 32.209 31.700 0.136 0.000 0.753 99 D N 3.116 123.562 120.400 0.078 0.000 2.346 99 D HA -0.067 4.563 4.640 -0.017 0.000 0.236 99 D C 0.327 176.585 176.300 -0.071 0.000 1.259 99 D CA 0.222 54.226 54.000 0.007 0.000 0.898 99 D CB 0.663 41.419 40.800 -0.074 0.000 1.178 99 D HN 0.094 nan 8.370 nan 0.000 0.457 100 L N 1.614 122.750 121.223 -0.145 0.000 2.993 100 L HA 0.013 4.343 4.340 -0.017 0.000 0.264 100 L C 2.351 179.096 176.870 -0.209 0.000 1.154 100 L CA 0.017 54.734 54.840 -0.206 0.000 0.972 100 L CB -1.666 40.208 42.059 -0.307 0.000 1.373 100 L HN 0.466 nan 8.230 nan 0.000 0.564 101 S N 0.448 116.021 115.700 -0.211 0.000 2.468 101 S HA -0.211 4.249 4.470 -0.017 0.000 0.261 101 S C 1.306 175.851 174.600 -0.091 0.000 1.127 101 S CA 2.102 60.199 58.200 -0.172 0.000 1.092 101 S CB 0.100 63.176 63.200 -0.206 0.000 0.945 101 S HN 0.256 nan 8.310 nan 0.000 0.463 102 V N 0.437 120.326 119.914 -0.041 0.000 3.098 102 V HA 0.245 4.355 4.120 -0.017 0.000 0.416 102 V C 0.474 176.512 176.094 -0.094 0.000 1.449 102 V CA 0.302 62.554 62.300 -0.080 0.000 1.486 102 V CB 0.883 32.687 31.823 -0.032 0.000 1.277 102 V HN 0.467 nan 8.190 nan 0.000 0.623 103 M N 1.614 121.144 119.600 -0.117 0.000 2.349 103 M HA 0.182 4.652 4.480 -0.017 0.000 0.266 103 M C 1.987 178.222 176.300 -0.108 0.000 1.076 103 M CA 2.318 57.557 55.300 -0.102 0.000 1.126 103 M CB -0.332 32.199 32.600 -0.116 0.000 1.392 103 M HN 0.326 nan 8.290 nan 0.000 0.440 104 A N 0.150 122.881 122.820 -0.149 0.000 1.883 104 A HA -0.203 4.107 4.320 -0.017 0.000 0.217 104 A C 2.167 179.665 177.584 -0.143 0.000 1.186 104 A CA 1.827 53.772 52.037 -0.155 0.000 0.624 104 A CB -0.764 18.097 19.000 -0.231 0.000 0.822 104 A HN 0.574 nan 8.150 nan 0.000 0.444 105 K N -0.387 119.922 120.400 -0.150 0.000 2.551 105 K HA 0.367 4.677 4.320 -0.017 0.000 0.204 105 K C 0.692 177.225 176.600 -0.112 0.000 1.033 105 K CA 0.375 56.580 56.287 -0.135 0.000 1.187 105 K CB -0.144 32.270 32.500 -0.143 0.000 0.900 105 K HN 0.403 nan 8.250 nan 0.000 0.499 106 A N 0.503 123.259 122.820 -0.106 0.000 2.470 106 A HA 0.236 4.546 4.320 -0.017 0.000 0.251 106 A C 0.116 177.616 177.584 -0.140 0.000 1.245 106 A CA -0.241 51.733 52.037 -0.105 0.000 0.932 106 A CB 0.320 19.269 19.000 -0.085 0.000 1.037 106 A HN 0.041 nan 8.150 nan 0.000 0.522 107 R N -3.098 117.305 120.500 -0.162 0.000 2.810 107 R HA 0.774 5.104 4.340 -0.017 0.000 0.266 107 R C -0.255 175.926 176.300 -0.198 0.000 1.061 107 R CA 0.209 56.149 56.100 -0.266 0.000 0.943 107 R CB 1.163 31.136 30.300 -0.544 0.000 1.237 107 R HN 0.411 nan 8.270 nan 0.000 0.459 108 A N -0.864 121.816 122.820 -0.234 0.000 2.390 108 A HA 0.157 4.468 4.320 -0.017 0.000 0.210 108 A C 0.441 178.014 177.584 -0.019 0.000 2.777 108 A CA 0.351 52.340 52.037 -0.080 0.000 1.456 108 A CB -0.239 18.735 19.000 -0.043 0.000 0.539 108 A HN 0.642 nan 8.150 nan 0.000 0.506 109 G N 0.330 109.054 108.800 -0.127 0.000 2.327 109 G HA2 0.398 4.348 3.960 -0.017 0.000 0.278 109 G HA3 0.398 4.348 3.960 -0.017 0.000 0.278 109 G C -0.653 174.375 174.900 0.213 0.000 1.145 109 G CA 0.407 45.495 45.100 -0.021 0.000 1.097 109 G HN 0.805 nan 8.290 nan 0.000 0.430 110 F N 3.430 123.416 119.950 0.060 0.000 3.090 110 F HA 0.400 4.916 4.527 -0.018 0.000 0.381 110 F C 0.474 176.332 175.800 0.095 0.000 1.231 110 F CA -1.638 56.447 58.000 0.142 0.000 1.177 110 F CB 1.430 40.541 39.000 0.186 0.000 1.598 110 F HN 0.371 nan 8.300 nan 0.000 0.589 111 S N 1.801 117.376 115.700 -0.209 0.000 2.661 111 S HA 0.386 4.846 4.470 -0.017 0.000 0.245 111 S C 1.093 175.490 174.600 -0.338 0.000 1.117 111 S CA 0.014 58.056 58.200 -0.265 0.000 1.091 111 S CB 0.250 63.371 63.200 -0.131 0.000 0.887 111 S HN 0.663 nan 8.310 nan 0.000 0.491 112 G N 3.156 111.631 108.800 -0.541 0.000 2.605 112 G HA2 0.174 4.124 3.960 -0.017 0.000 0.215 112 G HA3 0.174 4.124 3.960 -0.017 0.000 0.215 112 G C -1.313 173.511 174.900 -0.127 0.000 1.279 112 G CA 0.102 45.072 45.100 -0.217 0.000 0.831 112 G HN 0.606 nan 8.290 nan 0.000 0.560 113 P HA 0.464 nan 4.420 nan 0.000 0.272 113 P C -0.430 176.837 177.300 -0.054 0.000 1.230 113 P CA 0.787 63.865 63.100 -0.037 0.000 0.788 113 P CB 1.316 33.021 31.700 0.008 0.000 0.949 114 A N -0.515 122.300 122.820 -0.008 0.000 2.430 114 A HA 0.428 4.738 4.320 -0.017 0.000 0.684 114 A C -0.075 177.507 177.584 -0.003 0.000 0.139 114 A CA -0.161 51.871 52.037 -0.008 0.000 0.038 114 A CB -1.461 17.523 19.000 -0.027 0.000 3.964 114 A HN 0.956 nan 8.150 nan 0.000 0.547 115 G N -0.506 108.296 108.800 0.003 0.000 3.326 115 G HA2 0.887 4.838 3.960 -0.017 0.000 0.138 115 G HA3 0.887 4.838 3.960 -0.017 0.000 0.138 115 G C 0.477 175.380 174.900 0.007 0.000 1.172 115 G CA 2.142 47.246 45.100 0.006 0.000 1.485 115 G HN 3.153 nan 8.290 nan 0.000 0.725 116 S N -1.287 114.420 115.700 0.011 0.000 4.016 116 S HA 0.296 4.756 4.470 -0.017 0.000 0.628 116 S C 1.695 176.300 174.600 0.009 0.000 2.043 116 S CA 1.650 59.856 58.200 0.010 0.000 3.948 116 S CB -1.546 61.659 63.200 0.008 0.000 0.230 116 S HN 2.224 nan 8.310 nan 0.000 0.724 117 G N 0.084 108.888 108.800 0.008 0.000 3.502 117 G HA2 0.723 4.674 3.960 -0.017 0.000 0.267 117 G HA3 0.723 4.674 3.960 -0.017 0.000 0.267 117 G C 0.250 175.153 174.900 0.005 0.000 1.090 117 G CA 1.692 46.796 45.100 0.007 0.000 0.795 117 G HN 2.258 nan 8.290 nan 0.000 0.535 118 M N -0.138 119.465 119.600 0.004 0.000 2.550 118 M HA 0.615 5.085 4.480 -0.017 0.000 0.292 118 M C 0.370 176.670 176.300 0.001 0.000 1.221 118 M CA -0.237 55.065 55.300 0.002 0.000 0.873 118 M CB 0.642 33.243 32.600 0.001 0.000 1.727 118 M HN 0.358 nan 8.290 nan 0.000 0.459 119 N N -0.284 118.416 118.700 -0.000 0.000 2.370 119 N HA 0.554 5.284 4.740 -0.017 0.000 0.265 119 N C 0.026 175.531 175.510 -0.008 0.000 1.338 119 N CA 0.533 53.582 53.050 -0.002 0.000 0.913 119 N CB -0.138 38.349 38.487 -0.001 0.000 1.094 119 N HN 1.422 nan 8.380 nan 0.000 0.438 120 Q N -0.675 119.119 119.800 -0.010 0.000 3.232 120 Q HA -0.126 4.204 4.340 -0.017 0.000 0.025 120 Q C 0.645 176.630 176.000 -0.025 0.000 1.708 120 Q CA 0.547 56.341 55.803 -0.015 0.000 0.241 120 Q CB -0.925 27.805 28.738 -0.013 0.000 0.584 120 Q HN 0.681 nan 8.270 nan 0.000 0.322 121 L N 0.890 122.094 121.223 -0.032 0.000 2.050 121 L HA 0.295 4.625 4.340 -0.017 0.000 0.169 121 L C 1.341 178.176 176.870 -0.059 0.000 0.678 121 L CA 1.895 56.705 54.840 -0.050 0.000 1.441 121 L CB -0.393 41.636 42.059 -0.050 0.000 1.341 121 L HN 0.747 nan 8.230 nan 0.000 0.425 122 F N -2.533 117.375 119.950 -0.069 0.000 2.858 122 F HA 0.712 5.229 4.527 -0.017 0.000 0.319 122 F C -0.273 175.487 175.800 -0.066 0.000 1.166 122 F CA -0.601 57.354 58.000 -0.074 0.000 0.899 122 F CB 1.136 40.068 39.000 -0.113 0.000 1.332 122 F HN 0.511 nan 8.300 nan 0.000 0.461 123 K N 0.347 120.713 120.400 -0.056 0.000 2.768 123 K HA 0.850 5.160 4.320 -0.017 0.000 0.283 123 K C -0.185 176.419 176.600 0.006 0.000 1.078 123 K CA 0.134 56.405 56.287 -0.026 0.000 0.920 123 K CB 0.865 33.355 32.500 -0.017 0.000 1.390 123 K HN 3.060 nan 8.250 nan 0.000 0.389 124 G N -0.764 108.069 108.800 0.056 0.000 2.947 124 G HA2 0.872 4.822 3.960 -0.017 0.000 0.115 124 G HA3 0.872 4.822 3.960 -0.017 0.000 0.115 124 G C 0.139 175.128 174.900 0.149 0.000 1.214 124 G CA 1.169 46.328 45.100 0.100 0.000 1.324 124 G HN 2.120 nan 8.290 nan 0.000 0.645 125 M N -0.715 119.020 119.600 0.224 0.000 2.706 125 M HA 0.967 5.437 4.480 -0.017 0.000 0.304 125 M C 0.625 177.062 176.300 0.228 0.000 1.217 125 M CA 0.374 55.789 55.300 0.192 0.000 0.922 125 M CB 1.001 33.690 32.600 0.148 0.000 1.637 125 M HN 2.514 nan 8.290 nan 0.000 0.492 126 G N -1.888 106.981 108.800 0.114 0.000 2.356 126 G HA2 0.835 4.785 3.960 -0.017 0.000 0.281 126 G HA3 0.835 4.785 3.960 -0.017 0.000 0.281 126 G C 0.118 175.052 174.900 0.057 0.000 1.246 126 G CA 0.850 45.984 45.100 0.057 0.000 0.889 126 G HN 2.853 nan 8.290 nan 0.000 0.486 127 G N -1.110 107.739 108.800 0.082 0.000 2.286 127 G HA2 0.404 4.354 3.960 -0.017 0.000 0.118 127 G HA3 0.404 4.354 3.960 -0.017 0.000 0.118 127 G C -1.903 173.066 174.900 0.115 0.000 1.267 127 G CA 1.021 46.150 45.100 0.049 0.000 1.171 127 G HN 0.931 nan 8.290 nan 0.000 0.465 128 P HA -0.085 nan 4.420 nan 0.000 0.217 128 P C 1.212 178.653 177.300 0.235 0.000 1.148 128 P CA 2.006 65.129 63.100 0.038 0.000 0.828 128 P CB -0.184 31.391 31.700 -0.210 0.000 0.783 129 E N -0.873 119.495 120.200 0.279 0.000 2.160 129 E HA -0.229 4.111 4.350 -0.017 0.000 0.195 129 E C 2.208 178.983 176.600 0.292 0.000 0.991 129 E CA 1.111 57.751 56.400 0.400 0.000 0.810 129 E CB -0.846 29.024 29.700 0.283 0.000 0.742 129 E HN 0.398 nan 8.360 nan 0.000 0.466 130 Y N 1.617 121.959 120.300 0.071 0.000 2.184 130 Y HA -0.132 4.410 4.550 -0.012 0.000 0.290 130 Y C 2.085 178.094 175.900 0.182 0.000 1.129 130 Y CA 1.148 59.278 58.100 0.050 0.000 1.144 130 Y CB -0.168 38.308 38.460 0.027 0.000 0.995 130 Y HN -0.120 nan 8.280 nan 0.000 0.513 131 I N -0.152 120.599 120.570 0.302 0.000 2.113 131 I HA -0.406 3.754 4.170 -0.017 0.000 0.242 131 I C 2.370 178.598 176.117 0.185 0.000 1.064 131 I CA 2.271 63.700 61.300 0.215 0.000 1.320 131 I CB -0.788 37.337 38.000 0.207 0.000 1.028 131 I HN 0.410 nan 8.210 nan 0.000 0.406 132 Y N 2.164 122.536 120.300 0.120 0.000 2.036 132 Y HA -0.310 4.229 4.550 -0.017 0.000 0.273 132 Y C 2.395 178.297 175.900 0.004 0.000 1.135 132 Y CA 1.913 60.065 58.100 0.086 0.000 1.106 132 Y CB -0.715 37.845 38.460 0.168 0.000 0.976 132 Y HN 0.122 nan 8.280 nan 0.000 0.483 133 N N -0.606 118.105 118.700 0.019 0.000 2.503 133 N HA -0.234 4.496 4.740 -0.017 0.000 0.189 133 N C 1.337 176.752 175.510 -0.158 0.000 1.048 133 N CA 1.448 54.422 53.050 -0.128 0.000 0.905 133 N CB -0.355 38.184 38.487 0.088 0.000 0.951 133 N HN 0.559 nan 8.380 nan 0.000 0.446 134 Y N 0.706 120.807 120.300 -0.331 0.000 2.239 134 Y HA 0.045 4.587 4.550 -0.014 0.000 0.293 134 Y C 2.238 177.986 175.900 -0.254 0.000 1.126 134 Y CA 0.545 58.476 58.100 -0.282 0.000 1.128 134 Y CB -0.577 37.632 38.460 -0.418 0.000 1.066 134 Y HN -0.258 nan 8.280 nan 0.000 0.516 135 V N 1.612 121.328 119.914 -0.330 0.000 2.453 135 V HA -0.268 3.842 4.120 -0.017 0.000 0.252 135 V C 1.139 176.765 176.094 -0.780 0.000 1.068 135 V CA 1.332 63.346 62.300 -0.478 0.000 1.070 135 V CB -0.636 31.067 31.823 -0.201 0.000 0.664 135 V HN 0.207 nan 8.190 nan 0.000 0.461 136 I N 0.601 120.764 120.570 -0.678 0.000 2.396 136 I HA 0.432 4.592 4.170 -0.017 0.000 0.289 136 I C 0.834 176.596 176.117 -0.592 0.000 1.056 136 I CA 0.578 61.492 61.300 -0.644 0.000 1.365 136 I CB 0.312 37.913 38.000 -0.665 0.000 1.407 136 I HN 0.390 nan 8.210 nan 0.000 0.509 137 G N 6.280 114.737 108.800 -0.572 0.000 3.316 137 G HA2 -0.229 3.721 3.960 -0.017 0.000 0.445 137 G HA3 -0.229 3.721 3.960 -0.017 0.000 0.445 137 G C -0.649 174.128 174.900 -0.206 0.000 1.002 137 G CA -0.739 44.156 45.100 -0.341 0.000 0.818 137 G HN 0.485 nan 8.290 nan 0.000 0.404 138 F N 1.688 121.587 119.950 -0.085 0.000 2.790 138 F HA 0.288 4.805 4.527 -0.017 0.000 0.371 138 F C 0.696 176.493 175.800 -0.004 0.000 1.293 138 F CA -1.469 56.508 58.000 -0.038 0.000 1.205 138 F CB 0.549 39.503 39.000 -0.076 0.000 1.047 138 F HN 0.385 nan 8.300 nan 0.000 0.510 139 E N 1.186 121.464 120.200 0.129 0.000 2.376 139 E HA 0.027 4.367 4.350 -0.017 0.000 0.266 139 E C 0.485 177.041 176.600 -0.073 0.000 1.009 139 E CA 0.000 56.415 56.400 0.024 0.000 0.902 139 E CB 0.638 30.329 29.700 -0.016 0.000 0.972 139 E HN 0.199 nan 8.360 nan 0.000 0.439 140 E N 2.007 122.166 120.200 -0.068 0.000 3.072 140 E HA -0.204 4.136 4.350 -0.017 0.000 0.303 140 E C -0.151 176.266 176.600 -0.305 0.000 0.973 140 E CA 0.683 57.008 56.400 -0.124 0.000 1.009 140 E CB 0.136 29.799 29.700 -0.061 0.000 1.068 140 E HN 0.319 nan 8.360 nan 0.000 0.475 141 N N 3.724 122.283 118.700 -0.236 0.000 2.412 141 N HA 0.051 4.781 4.740 -0.017 0.000 0.258 141 N C -2.249 173.176 175.510 -0.142 0.000 1.236 141 N CA -0.641 52.281 53.050 -0.213 0.000 0.882 141 N CB -0.147 38.464 38.487 0.206 0.000 1.066 141 N HN 0.189 nan 8.380 nan 0.000 0.465 142 P HA -0.007 nan 4.420 nan 0.000 0.270 142 P C 0.035 177.351 177.300 0.026 0.000 1.227 142 P CA 0.022 63.091 63.100 -0.052 0.000 0.788 142 P CB 0.470 32.177 31.700 0.012 0.000 0.926 143 E N 0.339 120.552 120.200 0.022 0.000 3.079 143 E HA -0.031 4.309 4.350 -0.017 0.000 0.267 143 E C 0.586 177.214 176.600 0.046 0.000 1.509 143 E CA 0.012 56.430 56.400 0.030 0.000 1.630 143 E CB -0.885 28.827 29.700 0.020 0.000 1.373 143 E HN 0.476 nan 8.360 nan 0.000 0.439 144 c N -1.991 116.649 118.600 0.067 0.000 3.721 144 c HA 0.556 5.116 4.570 -0.017 0.000 0.562 144 c C 0.814 174.944 174.090 0.067 0.000 1.399 144 c CA 0.142 56.514 56.329 0.072 0.000 2.478 144 c CB 0.065 42.637 42.510 0.103 0.000 3.668 144 c HN 0.277 nan 8.230 nan 0.000 0.565 145 A N 1.892 124.768 122.820 0.093 0.000 2.360 145 A HA 0.719 5.029 4.320 -0.017 0.000 0.309 145 A C -1.754 175.875 177.584 0.076 0.000 1.311 145 A CA -0.952 51.133 52.037 0.081 0.000 0.805 145 A CB 0.655 19.732 19.000 0.129 0.000 1.144 145 A HN 0.339 nan 8.150 nan 0.000 0.486 146 P HA -0.195 nan 4.420 nan 0.000 0.199 146 P C 0.815 178.137 177.300 0.037 0.000 1.085 146 P CA 1.346 64.463 63.100 0.029 0.000 0.924 146 P CB 0.227 31.934 31.700 0.012 0.000 0.736 147 E N -0.460 119.753 120.200 0.022 0.000 2.512 147 E HA 0.079 4.419 4.350 -0.017 0.000 0.195 147 E C 1.459 178.089 176.600 0.049 0.000 1.083 147 E CA 0.452 56.864 56.400 0.021 0.000 0.873 147 E CB -0.574 29.123 29.700 -0.005 0.000 0.897 147 E HN 0.285 nan 8.360 nan 0.000 0.514 148 G N 2.313 111.163 108.800 0.084 0.000 3.434 148 G HA2 -0.375 3.575 3.960 -0.017 0.000 0.343 148 G HA3 -0.375 3.575 3.960 -0.017 0.000 0.343 148 G C 0.276 175.130 174.900 -0.077 0.000 1.240 148 G CA 0.848 46.035 45.100 0.145 0.000 0.996 148 G HN 0.403 nan 8.290 nan 0.000 0.650 149 I N -0.416 120.142 120.570 -0.020 0.000 3.021 149 I HA 0.414 4.574 4.170 -0.017 0.000 0.305 149 I C -1.778 174.279 176.117 -0.100 0.000 1.434 149 I CA -0.792 60.432 61.300 -0.126 0.000 0.969 149 I CB 2.194 40.044 38.000 -0.249 0.000 1.328 149 I HN 0.430 nan 8.210 nan 0.000 0.486 150 D N 3.468 123.767 120.400 -0.168 0.000 2.359 150 D HA 0.484 5.114 4.640 -0.017 0.000 0.230 150 D C 0.637 176.811 176.300 -0.209 0.000 1.118 150 D CA 1.316 55.218 54.000 -0.165 0.000 0.844 150 D CB 1.321 42.041 40.800 -0.134 0.000 1.059 150 D HN 0.887 nan 8.370 nan 0.000 0.493 151 G N 3.834 112.534 108.800 -0.166 0.000 2.308 151 G HA2 -0.245 3.705 3.960 -0.017 0.000 0.221 151 G HA3 -0.245 3.705 3.960 -0.017 0.000 0.221 151 G C 0.105 175.134 174.900 0.215 0.000 1.032 151 G CA -0.280 44.806 45.100 -0.023 0.000 0.623 151 G HN 0.569 nan 8.290 nan 0.000 0.506 152 Y N 0.633 120.939 120.300 0.009 0.000 2.326 152 Y HA 0.592 5.132 4.550 -0.015 0.000 0.337 152 Y C 1.245 177.244 175.900 0.165 0.000 1.023 152 Y CA -1.398 56.820 58.100 0.197 0.000 1.143 152 Y CB 0.854 39.481 38.460 0.278 0.000 1.183 152 Y HN 0.182 nan 8.280 nan 0.000 0.485 153 Y N 1.674 122.137 120.300 0.271 0.000 3.255 153 Y HA 0.242 4.782 4.550 -0.017 0.000 0.254 153 Y C -0.303 175.570 175.900 -0.046 0.000 0.887 153 Y CA -0.438 57.713 58.100 0.085 0.000 1.161 153 Y CB 0.093 38.455 38.460 -0.164 0.000 1.152 153 Y HN 0.537 nan 8.280 nan 0.000 0.513 154 Y N -0.815 119.336 120.300 -0.249 0.000 2.814 154 Y HA 0.309 4.850 4.550 -0.015 0.000 0.348 154 Y C -1.693 174.083 175.900 -0.207 0.000 1.245 154 Y CA -1.563 56.267 58.100 -0.450 0.000 1.086 154 Y CB 1.511 39.598 38.460 -0.621 0.000 1.373 154 Y HN 0.435 nan 8.280 nan 0.000 0.451 155 N N 2.260 120.736 118.700 -0.373 0.000 4.849 155 N HA 0.054 4.784 4.740 -0.017 0.000 0.165 155 N C -0.950 174.552 175.510 -0.014 0.000 1.128 155 N CA -0.213 52.880 53.050 0.071 0.000 1.014 155 N CB 1.078 39.722 38.487 0.261 0.000 1.597 155 N HN 0.819 nan 8.380 nan 0.000 0.955 156 K N 0.247 120.708 120.400 0.101 0.000 2.374 156 K HA -0.173 4.137 4.320 -0.017 0.000 0.202 156 K C 1.550 178.284 176.600 0.224 0.000 1.044 156 K CA 2.291 58.618 56.287 0.066 0.000 0.933 156 K CB 0.083 32.550 32.500 -0.055 0.000 0.745 156 K HN 0.747 nan 8.250 nan 0.000 0.474 157 T N -2.762 111.954 114.554 0.271 0.000 3.026 157 T HA 0.044 4.384 4.350 -0.017 0.000 0.245 157 T C 0.480 175.426 174.700 0.411 0.000 1.004 157 T CA -0.538 61.788 62.100 0.376 0.000 1.069 157 T CB -0.232 68.858 68.868 0.370 0.000 1.005 157 T HN 0.076 nan 8.240 nan 0.000 0.472 158 F N 4.230 124.349 119.950 0.280 0.000 2.506 158 F HA 0.330 4.848 4.527 -0.015 0.000 0.369 158 F C 0.143 176.036 175.800 0.155 0.000 1.114 158 F CA -0.631 57.533 58.000 0.272 0.000 1.121 158 F CB 0.124 39.356 39.000 0.386 0.000 1.104 158 F HN 0.115 nan 8.300 nan 0.000 0.564 159 Q N 7.203 126.751 119.800 -0.419 0.000 2.314 159 Q HA 0.656 4.987 4.340 -0.017 0.000 0.259 159 Q C -0.186 175.436 176.000 -0.629 0.000 0.951 159 Q CA 0.037 55.612 55.803 -0.380 0.000 0.909 159 Q CB 1.944 30.591 28.738 -0.152 0.000 1.236 159 Q HN 0.914 nan 8.270 nan 0.000 0.444 160 I N -0.449 119.868 120.570 -0.421 0.000 5.332 160 I HA 0.324 4.484 4.170 -0.017 0.000 0.206 160 I C -0.267 175.850 176.117 0.000 0.000 1.800 160 I CA -0.237 60.911 61.300 -0.252 0.000 1.673 160 I CB -0.725 37.063 38.000 -0.353 0.000 3.293 160 I HN 0.733 nan 8.210 nan 0.000 0.287 165 D N -1.873 118.383 120.400 -0.239 0.000 2.736 165 D HA 0.844 5.474 4.640 -0.017 0.000 0.223 165 D C 1.035 177.237 176.300 -0.163 0.000 1.231 165 D CA 1.465 55.271 54.000 -0.324 0.000 0.818 165 D CB 0.857 41.206 40.800 -0.752 0.000 1.587 165 D HN 2.072 nan 8.370 nan 0.000 0.463 166 T N -0.822 113.659 114.554 -0.121 0.000 11.097 166 T HA -0.355 3.985 4.350 -0.017 0.000 0.403 166 T C 1.726 176.416 174.700 -0.017 0.000 1.451 166 T CA 2.721 64.783 62.100 -0.063 0.000 2.349 166 T CB -2.497 66.329 68.868 -0.070 0.000 2.818 166 T HN 1.736 nan 8.240 nan 0.000 0.965 167 c N 3.161 121.764 118.600 0.006 0.000 2.667 167 c HA 0.660 5.220 4.570 -0.017 0.000 0.385 167 c C 0.993 175.121 174.090 0.063 0.000 1.299 167 c CA 0.203 56.559 56.329 0.045 0.000 1.554 167 c CB -1.758 40.800 42.510 0.079 0.000 2.275 167 c HN 1.264 nan 8.230 nan 0.000 0.588 173 V N -0.013 119.916 119.914 0.025 0.000 6.292 173 V HA 0.692 4.802 4.120 -0.017 0.000 0.171 173 V C 1.065 177.175 176.094 0.026 0.000 1.422 173 V CA 0.535 62.849 62.300 0.023 0.000 1.121 173 V CB 0.446 32.283 31.823 0.025 0.000 2.044 173 V HN 0.039 nan 8.190 nan 0.000 0.328 174 K N -0.828 119.590 120.400 0.031 0.000 2.659 174 K HA 0.515 4.825 4.320 -0.017 0.000 0.161 174 K C -0.581 176.046 176.600 0.045 0.000 1.250 174 K CA 0.613 56.922 56.287 0.036 0.000 1.148 174 K CB 1.063 33.577 32.500 0.023 0.000 1.018 174 K HN 0.544 nan 8.250 nan 0.000 0.487 175 I N 0.094 120.694 120.570 0.050 0.000 2.465 175 I HA 0.780 4.940 4.170 -0.017 0.000 0.291 175 I C -0.107 176.065 176.117 0.092 0.000 1.014 175 I CA -0.319 61.013 61.300 0.053 0.000 1.093 175 I CB 1.832 39.844 38.000 0.021 0.000 1.267 175 I HN 0.095 nan 8.210 nan 0.000 0.431 176 T N 4.376 119.007 114.554 0.129 0.000 4.293 176 T HA 0.236 4.576 4.350 -0.017 0.000 0.201 176 T C 0.171 175.042 174.700 0.286 0.000 0.848 176 T CA -0.049 62.175 62.100 0.207 0.000 1.494 176 T CB -0.982 68.037 68.868 0.252 0.000 0.788 176 T HN 1.139 nan 8.240 nan 0.000 0.598 177 H N 1.477 120.623 119.070 0.126 0.000 2.529 177 H HA -0.187 4.359 4.556 -0.016 0.000 0.319 177 H C 1.199 176.571 175.328 0.073 0.000 1.072 177 H CA 1.640 57.751 56.048 0.104 0.000 1.126 177 H CB -0.996 28.847 29.762 0.136 0.000 1.474 177 H HN 1.015 nan 8.280 nan 0.000 0.406 178 G N 0.952 109.841 108.800 0.148 0.000 2.869 178 G HA2 0.020 3.970 3.960 -0.017 0.000 0.261 178 G HA3 0.020 3.970 3.960 -0.017 0.000 0.261 178 G C 0.141 175.043 174.900 0.003 0.000 0.468 178 G CA 0.963 46.128 45.100 0.108 0.000 1.141 178 G HN 0.578 nan 8.290 nan 0.000 0.235 179 S N 0.392 116.067 115.700 -0.042 0.000 3.930 179 S HA 0.549 5.010 4.470 -0.017 0.000 0.291 179 S C -1.107 173.571 174.600 0.130 0.000 1.078 179 S CA -0.079 58.013 58.200 -0.179 0.000 1.259 179 S CB 0.123 62.641 63.200 -1.137 0.000 1.724 179 S HN 1.517 nan 8.310 nan 0.000 0.513 180 W N 1.012 122.286 121.300 -0.044 0.000 3.922 180 W HA 0.084 4.733 4.660 -0.018 0.000 0.403 180 W C 0.105 176.650 176.519 0.043 0.000 1.580 180 W CA 0.134 57.539 57.345 0.101 0.000 0.761 180 W CB -1.515 28.046 29.460 0.167 0.000 2.779 180 W HN 0.826 nan 8.180 nan 0.000 1.152 181 A N 1.037 123.867 122.820 0.017 0.000 2.271 181 A HA 0.760 5.071 4.320 -0.017 0.000 0.288 181 A C 1.178 178.685 177.584 -0.129 0.000 1.094 181 A CA -0.147 51.712 52.037 -0.297 0.000 0.828 181 A CB 0.472 18.930 19.000 -0.903 0.000 1.091 181 A HN 0.486 nan 8.150 nan 0.000 0.493 182 R N 0.808 121.209 120.500 -0.165 0.000 2.480 182 R HA 0.277 4.607 4.340 -0.017 0.000 0.277 182 R C -0.017 176.324 176.300 0.068 0.000 1.008 182 R CA -0.032 56.131 56.100 0.104 0.000 1.090 182 R CB -0.347 30.013 30.300 0.100 0.000 1.234 182 R HN 0.664 nan 8.270 nan 0.000 0.549 183 M N 2.917 122.422 119.600 -0.159 0.000 2.238 183 M HA 0.451 4.921 4.480 -0.017 0.000 0.350 183 M C -2.581 173.223 176.300 -0.827 0.000 1.138 183 M CA -2.339 52.755 55.300 -0.344 0.000 1.040 183 M CB 2.145 34.578 32.600 -0.277 0.000 1.639 183 M HN -0.105 nan 8.290 nan 0.000 0.451 184 P HA 0.383 nan 4.420 nan 0.000 0.292 184 P C -2.708 174.277 177.300 -0.525 0.000 1.287 184 P CA -1.330 60.933 63.100 -1.395 0.000 0.800 184 P CB 0.051 31.267 31.700 -0.805 0.000 0.945 185 P HA -0.142 nan 4.420 nan 0.000 0.258 185 P C -1.421 175.920 177.300 0.068 0.000 1.136 185 P CA -0.034 63.210 63.100 0.240 0.000 0.761 185 P CB -0.300 31.524 31.700 0.206 0.000 0.724 186 P HA -0.028 nan 4.420 nan 0.000 0.214 186 P C -0.002 177.303 177.300 0.007 0.000 1.167 186 P CA 1.279 64.403 63.100 0.039 0.000 0.882 186 P CB 0.310 32.045 31.700 0.058 0.000 0.777 187 L N -0.364 120.839 121.223 -0.034 0.000 2.322 187 L HA 0.195 4.525 4.340 -0.017 0.000 0.279 187 L C 1.306 178.149 176.870 -0.045 0.000 1.036 187 L CA -0.360 54.457 54.840 -0.037 0.000 0.807 187 L CB 1.371 43.396 42.059 -0.056 0.000 1.226 187 L HN -0.197 nan 8.230 nan 0.000 0.433 188 V N -1.058 118.842 119.914 -0.023 0.000 3.359 188 V HA 0.407 4.517 4.120 -0.017 0.000 0.245 188 V C -0.021 176.060 176.094 -0.021 0.000 1.247 188 V CA 0.044 62.333 62.300 -0.018 0.000 1.145 188 V CB 0.411 32.233 31.823 -0.001 0.000 0.906 188 V HN 0.891 nan 8.190 nan 0.000 0.464 189 D N -0.713 119.679 120.400 -0.013 0.000 2.908 189 D HA 0.013 4.643 4.640 -0.017 0.000 0.234 189 D C -0.832 175.472 176.300 0.007 0.000 0.885 189 D CA 0.541 54.536 54.000 -0.008 0.000 0.924 189 D CB 0.762 41.554 40.800 -0.013 0.000 3.943 189 D HN 0.165 nan 8.370 nan 0.000 0.498 190 D N 1.302 121.714 120.400 0.021 0.000 4.529 190 D HA -0.302 4.328 4.640 -0.017 0.000 0.151 190 D C 0.973 177.298 176.300 0.041 0.000 0.685 190 D CA 2.073 56.095 54.000 0.037 0.000 1.198 190 D CB -0.724 40.089 40.800 0.021 0.000 0.658 190 D HN 0.721 nan 8.370 nan 0.000 0.542 191 Q N -1.198 118.617 119.800 0.025 0.000 2.196 191 Q HA -0.282 4.048 4.340 -0.017 0.000 0.191 191 Q C -0.191 175.818 176.000 0.015 0.000 0.656 191 Q CA 1.902 57.716 55.803 0.018 0.000 1.453 191 Q CB -0.962 27.787 28.738 0.018 0.000 1.707 191 Q HN 0.578 nan 8.270 nan 0.000 0.731 192 V N -6.074 113.859 119.914 0.030 0.000 3.225 192 V HA 0.817 4.927 4.120 -0.017 0.000 0.293 192 V C -0.791 175.348 176.094 0.075 0.000 1.405 192 V CA -0.464 61.846 62.300 0.017 0.000 1.038 192 V CB 2.672 34.479 31.823 -0.027 0.000 1.123 192 V HN -0.078 nan 8.190 nan 0.000 0.447 193 T N 2.049 116.640 114.554 0.061 0.000 3.050 193 T HA 0.533 4.873 4.350 -0.017 0.000 0.310 193 T C -1.082 173.704 174.700 0.143 0.000 0.978 193 T CA -0.258 61.930 62.100 0.147 0.000 1.013 193 T CB 0.580 69.489 68.868 0.068 0.000 1.000 193 T HN 0.655 nan 8.240 nan 0.000 0.447 194 Y N 2.402 122.669 120.300 -0.054 0.000 2.881 194 Y HA -0.075 4.465 4.550 -0.017 0.000 0.335 194 Y C 1.936 177.790 175.900 -0.076 0.000 1.263 194 Y CA -0.217 57.843 58.100 -0.067 0.000 1.572 194 Y CB 0.297 38.724 38.460 -0.055 0.000 1.237 194 Y HN 0.772 nan 8.280 nan 0.000 0.568 195 E N 1.746 121.942 120.200 -0.007 0.000 2.160 195 E HA -0.274 4.066 4.350 -0.017 0.000 0.195 195 E C 1.113 177.704 176.600 -0.016 0.000 0.991 195 E CA 1.629 58.001 56.400 -0.048 0.000 0.810 195 E CB 0.116 29.742 29.700 -0.123 0.000 0.742 195 E HN 0.884 nan 8.360 nan 0.000 0.466 196 D N -0.517 119.897 120.400 0.024 0.000 2.348 196 D HA 0.068 4.698 4.640 -0.017 0.000 0.211 196 D C 0.621 176.935 176.300 0.023 0.000 0.998 196 D CA 0.817 54.826 54.000 0.016 0.000 0.873 196 D CB 0.082 40.895 40.800 0.023 0.000 0.925 196 D HN 0.243 nan 8.370 nan 0.000 0.524 197 G N -0.853 107.986 108.800 0.064 0.000 3.396 197 G HA2 0.082 4.032 3.960 -0.017 0.000 0.682 197 G HA3 0.082 4.032 3.960 -0.017 0.000 0.682 197 G C -0.378 174.479 174.900 -0.071 0.000 0.924 197 G CA -0.065 45.044 45.100 0.016 0.000 0.770 197 G HN 0.488 nan 8.290 nan 0.000 0.484 198 T N 4.179 118.607 114.554 -0.209 0.000 2.977 198 T HA 0.481 4.821 4.350 -0.017 0.000 0.345 198 T C -2.866 171.541 174.700 -0.489 0.000 1.562 198 T CA -0.600 61.264 62.100 -0.393 0.000 1.090 198 T CB 2.151 70.679 68.868 -0.568 0.000 1.383 198 T HN 0.534 nan 8.240 nan 0.000 0.484 199 P HA 0.118 nan 4.420 nan 0.000 0.252 199 P C -0.050 177.089 177.300 -0.269 0.000 1.147 199 P CA 0.166 63.126 63.100 -0.234 0.000 0.779 199 P CB -0.004 31.593 31.700 -0.171 0.000 0.733 200 A N 3.338 126.069 122.820 -0.149 0.000 2.426 200 A HA 0.082 4.393 4.320 -0.017 0.000 0.247 200 A C 0.618 178.191 177.584 -0.017 0.000 1.389 200 A CA -0.035 51.984 52.037 -0.030 0.000 1.129 200 A CB -0.963 18.065 19.000 0.046 0.000 0.928 200 A HN 0.446 nan 8.150 nan 0.000 0.557 201 T N 0.262 114.782 114.554 -0.055 0.000 2.908 201 T HA 0.158 4.499 4.350 -0.017 0.000 0.301 201 T C 1.808 176.498 174.700 -0.017 0.000 1.019 201 T CA 0.120 62.197 62.100 -0.039 0.000 1.152 201 T CB 1.039 69.877 68.868 -0.050 0.000 0.966 201 T HN 0.251 nan 8.240 nan 0.000 0.540 202 V N 2.571 122.468 119.914 -0.029 0.000 2.250 202 V HA -0.266 3.844 4.120 -0.017 0.000 0.250 202 V C 2.493 178.561 176.094 -0.042 0.000 1.060 202 V CA 2.142 64.416 62.300 -0.043 0.000 1.030 202 V CB -0.696 31.076 31.823 -0.085 0.000 0.643 202 V HN 0.970 nan 8.190 nan 0.000 0.445 203 D N -0.436 119.936 120.400 -0.046 0.000 2.137 203 D HA -0.269 4.361 4.640 -0.017 0.000 0.189 203 D C 2.271 178.590 176.300 0.032 0.000 0.998 203 D CA 2.047 56.039 54.000 -0.013 0.000 0.839 203 D CB -0.152 40.648 40.800 -0.000 0.000 0.962 203 D HN 0.400 nan 8.370 nan 0.000 0.446 204 Q N -0.385 119.416 119.800 0.002 0.000 2.112 204 Q HA -0.172 4.158 4.340 -0.017 0.000 0.206 204 Q C 2.330 178.392 176.000 0.104 0.000 0.987 204 Q CA 1.002 56.812 55.803 0.011 0.000 0.858 204 Q CB -0.299 28.407 28.738 -0.053 0.000 0.905 204 Q HN 0.468 nan 8.270 nan 0.000 0.420 205 M N -0.542 119.124 119.600 0.110 0.000 2.126 205 M HA -0.195 4.275 4.480 -0.017 0.000 0.259 205 M C 2.272 178.655 176.300 0.138 0.000 1.073 205 M CA 1.659 57.046 55.300 0.145 0.000 1.103 205 M CB -1.487 31.166 32.600 0.088 0.000 1.284 205 M HN 0.171 nan 8.290 nan 0.000 0.420 206 A N 0.047 122.919 122.820 0.088 0.000 1.863 206 A HA -0.330 3.980 4.320 -0.017 0.000 0.218 206 A C 2.103 179.862 177.584 0.292 0.000 1.233 206 A CA 2.704 54.813 52.037 0.121 0.000 0.655 206 A CB -1.392 17.576 19.000 -0.054 0.000 0.839 206 A HN 0.651 nan 8.150 nan 0.000 0.454 207 Q N -1.083 118.926 119.800 0.347 0.000 2.103 207 Q HA -0.314 4.016 4.340 -0.017 0.000 0.213 207 Q C 1.696 177.870 176.000 0.291 0.000 1.008 207 Q CA 2.447 58.383 55.803 0.221 0.000 0.879 207 Q CB -0.268 28.387 28.738 -0.138 0.000 0.946 207 Q HN 0.695 nan 8.270 nan 0.000 0.413 208 D N -0.767 119.769 120.400 0.228 0.000 2.097 208 D HA -0.160 4.470 4.640 -0.017 0.000 0.195 208 D C 1.988 178.457 176.300 0.282 0.000 0.989 208 D CA 1.821 55.970 54.000 0.249 0.000 0.827 208 D CB -0.480 40.463 40.800 0.238 0.000 0.966 208 D HN 0.359 nan 8.370 nan 0.000 0.456 209 V N -0.149 119.919 119.914 0.257 0.000 2.219 209 V HA -0.275 3.835 4.120 -0.017 0.000 0.248 209 V C 2.361 178.638 176.094 0.305 0.000 1.053 209 V CA 2.116 64.588 62.300 0.287 0.000 1.009 209 V CB -1.298 30.661 31.823 0.227 0.000 0.636 209 V HN 0.021 nan 8.190 nan 0.000 0.445 210 S N 1.110 116.982 115.700 0.288 0.000 2.401 210 S HA -0.334 4.126 4.470 -0.017 0.000 0.236 210 S C 2.312 177.041 174.600 0.215 0.000 1.058 210 S CA 2.575 60.931 58.200 0.261 0.000 1.151 210 S CB -1.164 62.290 63.200 0.422 0.000 1.049 210 S HN 1.055 nan 8.310 nan 0.000 0.432 211 A N 1.347 124.396 122.820 0.381 0.000 1.881 211 A HA -0.234 4.076 4.320 -0.017 0.000 0.219 211 A C 1.910 179.609 177.584 0.191 0.000 1.215 211 A CA 2.327 54.611 52.037 0.411 0.000 0.648 211 A CB -1.281 18.001 19.000 0.470 0.000 0.832 211 A HN 0.512 nan 8.150 nan 0.000 0.455 212 F N 0.665 120.668 119.950 0.087 0.000 2.063 212 F HA -0.242 4.276 4.527 -0.015 0.000 0.298 212 F C 1.988 177.837 175.800 0.081 0.000 1.109 212 F CA 2.044 60.075 58.000 0.051 0.000 1.212 212 F CB -0.611 38.437 39.000 0.080 0.000 0.973 212 F HN 0.189 nan 8.300 nan 0.000 0.480 213 L N -0.499 120.602 121.223 -0.203 0.000 1.971 213 L HA -0.313 4.017 4.340 -0.017 0.000 0.215 213 L C 2.691 179.340 176.870 -0.368 0.000 1.072 213 L CA 1.816 56.424 54.840 -0.387 0.000 0.758 213 L CB -0.837 41.109 42.059 -0.187 0.000 0.889 213 L HN 0.258 nan 8.230 nan 0.000 0.433 214 M N -0.411 119.010 119.600 -0.298 0.000 2.331 214 M HA -0.275 4.195 4.480 -0.017 0.000 0.260 214 M C 2.071 178.207 176.300 -0.274 0.000 1.072 214 M CA 1.868 56.926 55.300 -0.402 0.000 1.065 214 M CB -0.737 31.410 32.600 -0.755 0.000 1.392 214 M HN 0.594 nan 8.290 nan 0.000 0.427 215 W N 0.536 121.550 121.300 -0.476 0.000 2.453 215 W HA -0.035 4.616 4.660 -0.014 0.000 0.289 215 W C 1.819 178.152 176.519 -0.310 0.000 1.215 215 W CA 1.278 58.426 57.345 -0.327 0.000 1.297 215 W CB -0.831 28.266 29.460 -0.604 0.000 1.113 215 W HN 0.227 nan 8.180 nan 0.000 0.551 216 A N 1.900 124.237 122.820 -0.806 0.000 1.917 216 A HA -0.104 4.206 4.320 -0.017 0.000 0.219 216 A C 2.270 179.448 177.584 -0.676 0.000 1.182 216 A CA 3.102 54.569 52.037 -0.948 0.000 0.633 216 A CB -1.252 17.257 19.000 -0.818 0.000 0.819 216 A HN 0.410 nan 8.150 nan 0.000 0.448 217 A N -1.373 121.158 122.820 -0.482 0.000 1.975 217 A HA 0.136 4.446 4.320 -0.017 0.000 0.215 217 A C 1.624 179.015 177.584 -0.321 0.000 1.170 217 A CA 1.565 53.397 52.037 -0.341 0.000 0.656 217 A CB -0.053 18.787 19.000 -0.266 0.000 0.821 217 A HN 0.384 nan 8.150 nan 0.000 0.449 218 E N -0.935 119.080 120.200 -0.308 0.000 2.815 218 E HA 0.257 4.597 4.350 -0.017 0.000 0.211 218 E C -1.884 174.571 176.600 -0.240 0.000 1.004 218 E CA -1.961 54.296 56.400 -0.238 0.000 1.173 218 E CB -0.089 29.500 29.700 -0.184 0.000 1.163 218 E HN 0.203 nan 8.360 nan 0.000 0.449 219 P HA -0.268 nan 4.420 nan 0.000 0.225 219 P C 0.464 177.682 177.300 -0.135 0.000 1.155 219 P CA 1.448 64.196 63.100 -0.588 0.000 0.863 219 P CB 0.248 31.529 31.700 -0.698 0.000 0.774 220 K N -2.208 118.122 120.400 -0.117 0.000 2.374 220 K HA 0.222 4.532 4.320 -0.017 0.000 0.202 220 K C 1.486 178.041 176.600 -0.075 0.000 1.040 220 K CA -0.200 56.057 56.287 -0.050 0.000 1.085 220 K CB -0.798 31.671 32.500 -0.053 0.000 0.873 220 K HN 0.029 nan 8.250 nan 0.000 0.539 221 L N 0.698 121.835 121.223 -0.143 0.000 2.143 221 L HA -0.379 3.951 4.340 -0.017 0.000 0.231 221 L C 1.742 178.537 176.870 -0.125 0.000 1.106 221 L CA 2.375 57.108 54.840 -0.179 0.000 0.827 221 L CB -0.729 41.124 42.059 -0.343 0.000 0.915 221 L HN 0.123 nan 8.230 nan 0.000 0.448 222 V N -1.637 118.198 119.914 -0.133 0.000 2.223 222 V HA -0.371 3.740 4.120 -0.017 0.000 0.246 222 V C 2.611 178.701 176.094 -0.006 0.000 1.045 222 V CA 2.279 64.550 62.300 -0.049 0.000 1.004 222 V CB -2.132 29.687 31.823 -0.006 0.000 0.641 222 V HN 0.582 nan 8.190 nan 0.000 0.457 223 A N 0.451 123.275 122.820 0.007 0.000 1.958 223 A HA -0.310 4.000 4.320 -0.017 0.000 0.221 223 A C 2.432 180.016 177.584 -0.000 0.000 1.178 223 A CA 2.683 54.728 52.037 0.013 0.000 0.642 223 A CB -0.887 18.123 19.000 0.018 0.000 0.816 223 A HN 0.659 nan 8.150 nan 0.000 0.453 224 R N 0.164 120.653 120.500 -0.019 0.000 2.097 224 R HA -0.187 4.143 4.340 -0.017 0.000 0.236 224 R C 1.925 178.216 176.300 -0.015 0.000 1.135 224 R CA 2.159 58.243 56.100 -0.027 0.000 0.934 224 R CB -0.459 29.811 30.300 -0.050 0.000 0.846 224 R HN 0.545 nan 8.270 nan 0.000 0.431 225 K N 0.818 121.215 120.400 -0.005 0.000 2.032 225 K HA -0.210 4.100 4.320 -0.017 0.000 0.209 225 K C 2.040 178.660 176.600 0.033 0.000 1.048 225 K CA 1.321 57.620 56.287 0.020 0.000 0.927 225 K CB -0.527 32.011 32.500 0.062 0.000 0.712 225 K HN 0.418 nan 8.250 nan 0.000 0.441 226 Q N 1.125 120.949 119.800 0.039 0.000 2.047 226 Q HA -0.251 4.079 4.340 -0.017 0.000 0.211 226 Q C 2.141 178.156 176.000 0.025 0.000 1.005 226 Q CA 1.895 57.723 55.803 0.043 0.000 0.866 226 Q CB -0.194 28.565 28.738 0.035 0.000 0.938 226 Q HN 0.267 nan 8.270 nan 0.000 0.414 227 M N 0.430 120.037 119.600 0.011 0.000 2.082 227 M HA -0.166 4.305 4.480 -0.017 0.000 0.258 227 M C 2.087 178.383 176.300 -0.006 0.000 1.071 227 M CA 2.491 57.791 55.300 0.000 0.000 1.103 227 M CB -1.742 30.853 32.600 -0.008 0.000 1.307 227 M HN 0.341 nan 8.290 nan 0.000 0.409 228 G N 1.271 110.064 108.800 -0.012 0.000 2.679 228 G HA2 -0.317 3.633 3.960 -0.017 0.000 0.222 228 G HA3 -0.317 3.633 3.960 -0.017 0.000 0.222 228 G C 1.454 176.335 174.900 -0.030 0.000 1.164 228 G CA 1.617 46.700 45.100 -0.028 0.000 0.769 228 G HN 0.466 nan 8.290 nan 0.000 0.610 229 L N 0.482 121.698 121.223 -0.012 0.000 1.961 229 L HA -0.030 4.300 4.340 -0.017 0.000 0.209 229 L C 3.293 180.163 176.870 -0.001 0.000 1.075 229 L CA 1.505 56.341 54.840 -0.006 0.000 0.749 229 L CB -1.033 41.048 42.059 0.037 0.000 0.890 229 L HN 0.163 nan 8.230 nan 0.000 0.433 230 V N 0.064 119.984 119.914 0.010 0.000 2.313 230 V HA -0.391 3.719 4.120 -0.017 0.000 0.253 230 V C 2.659 178.753 176.094 -0.001 0.000 1.070 230 V CA 1.847 64.151 62.300 0.008 0.000 1.057 230 V CB -1.817 30.012 31.823 0.010 0.000 0.653 230 V HN 0.569 nan 8.190 nan 0.000 0.450 231 A N -0.475 122.341 122.820 -0.008 0.000 1.828 231 A HA -0.270 4.040 4.320 -0.017 0.000 0.215 231 A C 2.276 179.849 177.584 -0.018 0.000 1.203 231 A CA 2.481 54.510 52.037 -0.014 0.000 0.614 231 A CB -0.633 18.355 19.000 -0.020 0.000 0.844 231 A HN 0.447 nan 8.150 nan 0.000 0.445 232 M N -0.457 119.128 119.600 -0.026 0.000 2.088 232 M HA -0.231 4.239 4.480 -0.017 0.000 0.256 232 M C 2.231 178.518 176.300 -0.022 0.000 1.071 232 M CA 2.492 57.773 55.300 -0.032 0.000 1.097 232 M CB -0.461 32.110 32.600 -0.049 0.000 1.315 232 M HN 0.503 nan 8.290 nan 0.000 0.406 233 V N -0.044 119.862 119.914 -0.014 0.000 2.255 233 V HA -0.308 3.802 4.120 -0.017 0.000 0.247 233 V C 2.152 178.245 176.094 -0.002 0.000 1.051 233 V CA 1.941 64.238 62.300 -0.004 0.000 1.018 233 V CB -0.558 31.268 31.823 0.005 0.000 0.641 233 V HN 0.505 nan 8.190 nan 0.000 0.445 234 M N -0.327 119.272 119.600 -0.002 0.000 2.539 234 M HA -0.242 4.228 4.480 -0.017 0.000 0.265 234 M C 2.318 178.616 176.300 -0.003 0.000 1.064 234 M CA 2.844 58.143 55.300 -0.001 0.000 1.077 234 M CB -1.317 31.281 32.600 -0.003 0.000 1.246 234 M HN 0.433 nan 8.290 nan 0.000 0.470 235 L N -0.921 120.296 121.223 -0.009 0.000 1.971 235 L HA -0.207 4.123 4.340 -0.017 0.000 0.215 235 L C 2.642 179.506 176.870 -0.009 0.000 1.072 235 L CA 1.787 56.620 54.840 -0.012 0.000 0.758 235 L CB -1.793 40.255 42.059 -0.019 0.000 0.889 235 L HN 0.495 nan 8.230 nan 0.000 0.433 236 G N 0.880 109.673 108.800 -0.012 0.000 2.732 236 G HA2 -0.408 3.542 3.960 -0.017 0.000 0.222 236 G HA3 -0.408 3.542 3.960 -0.017 0.000 0.222 236 G C 1.512 176.415 174.900 0.005 0.000 1.203 236 G CA 1.583 46.678 45.100 -0.008 0.000 0.780 236 G HN 0.341 nan 8.290 nan 0.000 0.621 237 L N 0.708 121.936 121.223 0.008 0.000 1.978 237 L HA -0.109 4.221 4.340 -0.017 0.000 0.218 237 L C 2.650 179.532 176.870 0.020 0.000 1.075 237 L CA 2.595 57.445 54.840 0.016 0.000 0.767 237 L CB -0.978 41.089 42.059 0.013 0.000 0.890 237 L HN 0.300 nan 8.230 nan 0.000 0.434 238 L N -0.877 120.354 121.223 0.013 0.000 2.042 238 L HA -0.248 4.082 4.340 -0.017 0.000 0.210 238 L C 2.485 179.368 176.870 0.021 0.000 1.076 238 L CA 1.864 56.712 54.840 0.015 0.000 0.749 238 L CB -0.413 41.649 42.059 0.006 0.000 0.893 238 L HN 0.481 nan 8.230 nan 0.000 0.432 239 S N -0.663 115.045 115.700 0.013 0.000 2.369 239 S HA -0.264 4.196 4.470 -0.017 0.000 0.225 239 S C 1.857 176.490 174.600 0.054 0.000 1.043 239 S CA 1.750 59.957 58.200 0.011 0.000 1.074 239 S CB -0.795 62.397 63.200 -0.013 0.000 0.962 239 S HN 0.361 nan 8.310 nan 0.000 0.433 240 V N 2.852 122.807 119.914 0.067 0.000 2.219 240 V HA -0.285 3.825 4.120 -0.017 0.000 0.248 240 V C 2.494 178.661 176.094 0.123 0.000 1.053 240 V CA 2.028 64.406 62.300 0.131 0.000 1.009 240 V CB -0.757 31.123 31.823 0.096 0.000 0.636 240 V HN 0.443 nan 8.190 nan 0.000 0.445 241 M N -0.923 118.717 119.600 0.068 0.000 2.124 241 M HA -0.266 4.204 4.480 -0.017 0.000 0.253 241 M C 2.139 178.474 176.300 0.057 0.000 1.077 241 M CA 2.118 57.447 55.300 0.048 0.000 1.085 241 M CB -1.427 31.192 32.600 0.032 0.000 1.320 241 M HN 0.310 nan 8.290 nan 0.000 0.404 242 L N -1.785 119.477 121.223 0.066 0.000 1.948 242 L HA -0.277 4.053 4.340 -0.017 0.000 0.212 242 L C 2.532 179.478 176.870 0.125 0.000 1.074 242 L CA 1.846 56.727 54.840 0.068 0.000 0.753 242 L CB -1.341 40.745 42.059 0.045 0.000 0.888 242 L HN 0.271 nan 8.230 nan 0.000 0.432 243 Y N 0.953 121.245 120.300 -0.013 0.000 2.064 243 Y HA -0.439 4.102 4.550 -0.016 0.000 0.262 243 Y C 2.629 178.534 175.900 0.008 0.000 1.243 243 Y CA 1.897 59.992 58.100 -0.009 0.000 1.096 243 Y CB -0.217 38.240 38.460 -0.005 0.000 0.915 243 Y HN 0.092 nan 8.280 nan 0.000 0.505 244 L N -0.623 120.589 121.223 -0.018 0.000 1.970 244 L HA -0.284 4.046 4.340 -0.017 0.000 0.212 244 L C 2.416 179.259 176.870 -0.044 0.000 1.071 244 L CA 2.056 56.811 54.840 -0.140 0.000 0.751 244 L CB -1.393 40.619 42.059 -0.079 0.000 0.889 244 L HN 0.305 nan 8.230 nan 0.000 0.432 245 T N -0.319 114.242 114.554 0.012 0.000 2.653 245 T HA -0.257 4.083 4.350 -0.017 0.000 0.268 245 T C 1.624 176.358 174.700 0.057 0.000 1.035 245 T CA 2.075 64.194 62.100 0.032 0.000 1.154 245 T CB -0.490 68.400 68.868 0.036 0.000 0.862 245 T HN 0.336 nan 8.240 nan 0.000 0.441 246 N N 0.912 119.649 118.700 0.062 0.000 2.000 246 N HA -0.127 4.603 4.740 -0.017 0.000 0.198 246 N C 1.783 177.374 175.510 0.134 0.000 1.057 246 N CA 1.683 54.781 53.050 0.079 0.000 0.858 246 N CB -0.178 38.344 38.487 0.058 0.000 1.057 246 N HN 0.310 nan 8.380 nan 0.000 0.423 247 K N 0.002 120.448 120.400 0.078 0.000 2.001 247 K HA -0.219 4.092 4.320 -0.017 0.000 0.214 247 K C 2.232 178.888 176.600 0.093 0.000 1.050 247 K CA 1.591 57.928 56.287 0.082 0.000 0.934 247 K CB -0.323 32.141 32.500 -0.059 0.000 0.718 247 K HN 0.229 nan 8.250 nan 0.000 0.443 248 R N 1.029 121.549 120.500 0.033 0.000 2.226 248 R HA -0.137 4.193 4.340 -0.017 0.000 0.246 248 R C 2.022 178.374 176.300 0.087 0.000 1.161 248 R CA 1.158 57.282 56.100 0.041 0.000 0.997 248 R CB -0.069 30.240 30.300 0.015 0.000 0.870 248 R HN 0.247 nan 8.270 nan 0.000 0.465 249 L N -1.598 119.709 121.223 0.140 0.000 2.470 249 L HA 0.121 4.451 4.340 -0.017 0.000 0.219 249 L C 0.484 177.513 176.870 0.265 0.000 1.071 249 L CA 0.010 54.959 54.840 0.182 0.000 0.850 249 L CB 0.216 42.385 42.059 0.184 0.000 1.040 249 L HN 0.215 nan 8.230 nan 0.000 0.475 250 W N -0.502 120.837 121.300 0.065 0.000 3.151 250 W HA 0.360 5.011 4.660 -0.016 0.000 0.424 250 W C 1.352 177.937 176.519 0.110 0.000 1.012 250 W CA 0.234 57.630 57.345 0.086 0.000 2.018 250 W CB 0.437 29.926 29.460 0.049 0.000 1.087 250 W HN 0.115 nan 8.180 nan 0.000 0.740 251 A N 0.031 122.959 122.820 0.181 0.000 1.901 251 A HA 0.120 4.431 4.320 -0.017 0.000 0.210 251 A C -0.328 177.289 177.584 0.055 0.000 1.208 251 A CA 0.759 52.862 52.037 0.110 0.000 0.644 251 A CB -1.291 17.753 19.000 0.074 0.000 0.863 251 A HN -0.002 nan 8.150 nan 0.000 0.454 252 P HA -0.146 nan 4.420 nan 0.000 0.223 252 P C -0.012 177.112 177.300 -0.293 0.000 1.140 252 P CA 1.278 64.316 63.100 -0.103 0.000 0.783 252 P CB -0.136 31.511 31.700 -0.090 0.000 0.759 253 Y N -2.684 117.513 120.300 -0.172 0.000 2.527 253 Y HA 0.302 4.842 4.550 -0.016 0.000 0.247 253 Y C 1.255 177.060 175.900 -0.157 0.000 1.138 253 Y CA -0.205 57.776 58.100 -0.197 0.000 1.228 253 Y CB 0.445 38.657 38.460 -0.415 0.000 1.252 253 Y HN -0.284 nan 8.280 nan 0.000 0.531 254 K N 0.414 120.831 120.400 0.028 0.000 3.167 254 K HA 0.498 4.808 4.320 -0.017 0.000 0.208 254 K C 0.696 177.317 176.600 0.036 0.000 1.159 254 K CA 0.091 56.405 56.287 0.045 0.000 1.018 254 K CB 0.111 32.682 32.500 0.119 0.000 0.927 254 K HN 0.208 nan 8.250 nan 0.000 0.476 255 G N -0.917 107.894 108.800 0.019 0.000 2.371 255 G HA2 -0.089 3.861 3.960 -0.017 0.000 0.177 255 G HA3 -0.089 3.861 3.960 -0.017 0.000 0.177 255 G C 0.734 175.654 174.900 0.033 0.000 1.427 255 G CA -0.112 45.000 45.100 0.020 0.000 0.739 255 G HN 0.519 nan 8.290 nan 0.000 1.033 256 H N -0.211 118.823 119.070 -0.060 0.000 2.551 256 H HA 0.373 4.919 4.556 -0.017 0.000 0.271 256 H C -0.212 175.094 175.328 -0.037 0.000 0.984 256 H CA 0.383 56.398 56.048 -0.055 0.000 1.164 256 H CB 0.605 30.319 29.762 -0.079 0.000 1.437 256 H HN -0.032 nan 8.280 nan 0.000 0.550 257 K N 1.243 121.388 120.400 -0.426 0.000 3.262 257 K HA 0.522 4.832 4.320 -0.017 0.000 0.166 257 K C -1.149 175.351 176.600 -0.167 0.000 1.091 257 K CA 0.061 56.127 56.287 -0.368 0.000 0.798 257 K CB 1.239 33.414 32.500 -0.542 0.000 0.953 257 K HN 0.412 nan 8.250 nan 0.000 0.588 258 A N 0.000 122.763 122.820 -0.095 0.000 2.254 258 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 258 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 258 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486