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 1m3d_1_C DATA FIRST_RESID 5 DATA SEQUENCE YLLVKHSQTD QEPMcPVGMN KLWSGYSLLY FEGQEKAHNQ DLGLAGScLA DATA SEQUENCE RFSTMPFLYc NPGDVcYYAS RNDKSYWLST TAPLPMMPVA EEDIRPYISR DATA SEQUENCE cSVcEAPAVA IAVHSQDVSI PHcPAGWRSL WIGYSFLMHT AAGDEGGGQS DATA SEQUENCE LVSPGScLED FRATPFIEcN GARGTcHYYA NKYSFWLTTI PEQSFQGTPS DATA SEQUENCE ADTLKAGLIR THISRcQVcM KN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.899 175.900 -0.002 0.000 1.272 5 Y CA 0.000 58.103 58.100 0.004 0.000 1.940 5 Y CB 0.000 38.460 38.460 -0.001 0.000 1.050 6 L N 6.377 127.043 121.223 -0.928 0.000 2.298 6 L HA 0.482 4.822 4.340 0.000 0.000 0.284 6 L C -1.021 175.375 176.870 -0.789 0.000 1.013 6 L CA -0.963 53.489 54.840 -0.647 0.000 0.824 6 L CB 1.393 43.198 42.059 -0.423 0.000 1.221 6 L HN 0.537 nan 8.230 nan 0.000 0.418 7 L N 5.412 126.488 121.223 -0.246 0.000 2.265 7 L HA 0.473 4.813 4.340 0.000 0.000 0.288 7 L C -0.435 176.408 176.870 -0.044 0.000 1.058 7 L CA -0.013 54.860 54.840 0.055 0.000 0.809 7 L CB 1.463 43.657 42.059 0.226 0.000 1.179 7 L HN 0.253 nan 8.230 nan 0.000 0.429 8 V N 5.530 125.448 119.914 0.007 0.000 2.398 8 V HA 0.507 4.627 4.120 0.000 0.000 0.286 8 V C -0.112 175.934 176.094 -0.080 0.000 1.026 8 V CA -0.768 61.469 62.300 -0.106 0.000 0.868 8 V CB 1.322 33.086 31.823 -0.099 0.000 0.982 8 V HN 0.690 nan 8.190 nan 0.000 0.443 9 K N 3.774 124.028 120.400 -0.243 0.000 2.345 9 K HA 0.579 4.899 4.320 0.000 0.000 0.255 9 K C -1.152 175.212 176.600 -0.392 0.000 0.934 9 K CA -0.803 55.325 56.287 -0.266 0.000 0.801 9 K CB 1.768 34.148 32.500 -0.201 0.000 1.137 9 K HN 0.697 nan 8.250 nan 0.000 0.424 10 H N 1.232 120.246 119.070 -0.094 0.000 2.511 10 H HA 0.062 4.618 4.556 0.000 0.000 0.328 10 H C 0.867 176.143 175.328 -0.087 0.000 1.044 10 H CA -0.252 55.770 56.048 -0.042 0.000 1.212 10 H CB 2.015 31.789 29.762 0.020 0.000 1.428 10 H HN 0.792 nan 8.280 nan 0.000 0.483 11 S N 2.291 118.006 115.700 0.025 0.000 2.414 11 S HA -0.132 4.338 4.470 0.000 0.000 0.227 11 S C 0.801 175.404 174.600 0.005 0.000 1.022 11 S CA 0.500 58.688 58.200 -0.020 0.000 0.958 11 S CB 0.108 63.289 63.200 -0.032 0.000 0.797 11 S HN 0.772 nan 8.310 nan 0.000 0.493 12 Q N 1.095 120.927 119.800 0.052 0.000 2.502 12 Q HA -0.144 4.196 4.340 0.000 0.000 0.273 12 Q C -0.193 175.821 176.000 0.024 0.000 1.127 12 Q CA 0.919 56.753 55.803 0.051 0.000 0.952 12 Q CB -2.331 26.426 28.738 0.032 0.000 1.333 12 Q HN 0.941 nan 8.270 nan 0.000 0.494 13 T N -4.522 110.040 114.554 0.013 0.000 2.816 13 T HA 0.402 4.752 4.350 0.000 0.000 0.299 13 T C 0.117 174.806 174.700 -0.017 0.000 1.230 13 T CA -0.385 61.707 62.100 -0.013 0.000 1.007 13 T CB 1.349 70.201 68.868 -0.027 0.000 1.289 13 T HN 0.077 nan 8.240 nan 0.000 0.508 14 D N -0.160 120.217 120.400 -0.038 0.000 2.325 14 D HA 0.072 4.712 4.640 0.000 0.000 0.234 14 D C -0.090 176.181 176.300 -0.049 0.000 1.122 14 D CA -0.089 53.886 54.000 -0.041 0.000 0.850 14 D CB 0.036 40.802 40.800 -0.057 0.000 0.921 14 D HN 0.413 nan 8.370 nan 0.000 0.513 15 Q N 0.706 120.477 119.800 -0.049 0.000 2.333 15 Q HA 0.293 4.633 4.340 0.000 0.000 0.267 15 Q C -0.355 175.608 176.000 -0.061 0.000 1.012 15 Q CA -0.505 55.266 55.803 -0.052 0.000 0.824 15 Q CB 2.083 30.796 28.738 -0.042 0.000 1.290 15 Q HN 0.286 nan 8.270 nan 0.000 0.449 16 E N 3.863 124.019 120.200 -0.072 0.000 2.415 16 E HA 0.099 4.449 4.350 0.000 0.000 0.263 16 E C -1.962 174.599 176.600 -0.065 0.000 0.995 16 E CA -1.136 55.217 56.400 -0.079 0.000 0.915 16 E CB 0.210 29.864 29.700 -0.076 0.000 0.951 16 E HN 0.256 nan 8.360 nan 0.000 0.449 17 P HA 0.069 nan 4.420 nan 0.000 0.277 17 P C -0.647 176.612 177.300 -0.068 0.000 1.240 17 P CA -0.313 62.741 63.100 -0.076 0.000 0.798 17 P CB 0.741 32.379 31.700 -0.103 0.000 0.979 18 M N 1.039 120.607 119.600 -0.053 0.000 2.274 18 M HA 0.186 4.666 4.480 0.000 0.000 0.344 18 M C 0.160 176.440 176.300 -0.034 0.000 1.161 18 M CA -0.390 54.888 55.300 -0.037 0.000 1.126 18 M CB 0.464 33.051 32.600 -0.022 0.000 1.522 18 M HN 0.366 nan 8.290 nan 0.000 0.461 19 c N 4.013 122.596 118.600 -0.028 0.000 2.539 19 c HA 0.416 4.986 4.570 0.000 0.000 0.392 19 c C -1.536 172.559 174.090 0.008 0.000 1.269 19 c CA -0.703 55.616 56.329 -0.016 0.000 2.250 19 c CB 0.326 42.820 42.510 -0.027 0.000 2.584 19 c HN 0.602 nan 8.230 nan 0.000 0.589 20 P HA -0.052 nan 4.420 nan 0.000 0.267 20 P C 0.957 178.273 177.300 0.027 0.000 1.195 20 P CA 0.355 63.481 63.100 0.043 0.000 0.773 20 P CB 0.356 32.096 31.700 0.067 0.000 0.837 21 V N 2.849 122.779 119.914 0.025 0.000 2.252 21 V HA -0.228 3.892 4.120 0.000 0.000 0.255 21 V C 1.396 177.498 176.094 0.014 0.000 1.071 21 V CA 2.733 65.043 62.300 0.017 0.000 1.050 21 V CB -1.256 30.577 31.823 0.016 0.000 0.654 21 V HN 0.784 nan 8.190 nan 0.000 0.448 22 G N 0.184 108.993 108.800 0.015 0.000 3.943 22 G HA2 0.545 4.505 3.960 0.000 0.000 0.275 22 G HA3 0.545 4.505 3.960 0.000 0.000 0.275 22 G C -0.291 174.617 174.900 0.014 0.000 1.234 22 G CA -0.413 44.694 45.100 0.011 0.000 1.522 22 G HN 0.456 nan 8.290 nan 0.000 0.636 23 M N 0.839 120.447 119.600 0.013 0.000 2.322 23 M HA 0.261 4.741 4.480 0.000 0.000 0.286 23 M C -1.267 175.034 176.300 0.002 0.000 1.111 23 M CA -0.829 54.478 55.300 0.012 0.000 0.941 23 M CB 2.427 35.039 32.600 0.020 0.000 1.671 23 M HN -0.054 nan 8.290 nan 0.000 0.470 24 N N 2.856 121.556 118.700 0.000 0.000 2.488 24 N HA 0.220 4.960 4.740 0.000 0.000 0.274 24 N C -0.816 174.683 175.510 -0.019 0.000 1.111 24 N CA -0.214 52.835 53.050 -0.002 0.000 0.974 24 N CB 1.641 40.133 38.487 0.008 0.000 1.089 24 N HN 0.534 nan 8.380 nan 0.000 0.465 25 K N 2.798 123.185 120.400 -0.021 0.000 2.297 25 K HA 0.189 4.509 4.320 0.000 0.000 0.286 25 K C 0.933 177.525 176.600 -0.014 0.000 1.053 25 K CA -0.315 55.943 56.287 -0.048 0.000 0.940 25 K CB 0.585 33.061 32.500 -0.040 0.000 1.019 25 K HN 0.468 nan 8.250 nan 0.000 0.475 26 L N 3.501 124.690 121.223 -0.055 0.000 2.162 26 L HA 0.135 4.475 4.340 0.000 0.000 0.205 26 L C 0.234 177.287 176.870 0.305 0.000 1.086 26 L CA 0.339 55.238 54.840 0.098 0.000 0.778 26 L CB -0.218 41.886 42.059 0.075 0.000 0.928 26 L HN 0.795 nan 8.230 nan 0.000 0.446 27 W N -3.319 117.985 121.300 0.007 0.000 2.986 27 W HA 0.561 5.221 4.660 0.000 0.000 0.345 27 W C -1.490 175.029 176.519 -0.000 0.000 1.191 27 W CA -0.949 56.403 57.345 0.012 0.000 1.170 27 W CB 0.428 29.906 29.460 0.030 0.000 1.438 27 W HN -0.462 nan 8.180 nan 0.000 0.567 28 S N 0.292 116.180 115.700 0.314 0.000 2.599 28 S HA 0.949 5.419 4.470 0.000 0.000 0.294 28 S C -0.165 174.600 174.600 0.274 0.000 1.094 28 S CA -0.031 58.255 58.200 0.143 0.000 0.931 28 S CB 1.763 64.981 63.200 0.029 0.000 1.093 28 S HN 1.250 nan 8.310 nan 0.000 0.488 29 G N 0.397 109.269 108.800 0.120 0.000 2.604 29 G HA2 0.538 4.498 3.960 0.000 0.000 0.242 29 G HA3 0.538 4.498 3.960 0.000 0.000 0.242 29 G C -2.311 172.493 174.900 -0.159 0.000 1.208 29 G CA -0.450 44.718 45.100 0.115 0.000 0.912 29 G HN 0.505 nan 8.290 nan 0.000 0.502 30 Y N 0.570 121.089 120.300 0.365 0.000 2.429 30 Y HA 0.579 5.129 4.550 0.000 0.000 0.342 30 Y C 0.495 176.745 175.900 0.584 0.000 1.004 30 Y CA -0.727 57.615 58.100 0.403 0.000 1.075 30 Y CB 2.430 41.098 38.460 0.346 0.000 1.214 30 Y HN 0.278 nan 8.280 nan 0.000 0.455 31 S N 3.897 119.992 115.700 0.658 0.000 2.437 31 S HA 0.144 4.614 4.470 0.000 0.000 0.304 31 S C -0.480 174.455 174.600 0.558 0.000 1.167 31 S CA -0.335 58.207 58.200 0.570 0.000 1.106 31 S CB -0.425 63.009 63.200 0.390 0.000 1.099 31 S HN 0.442 nan 8.310 nan 0.000 0.524 32 L N 5.165 126.587 121.223 0.332 0.000 2.265 32 L HA 0.407 4.747 4.340 0.000 0.000 0.288 32 L C 0.487 177.250 176.870 -0.179 0.000 1.058 32 L CA -0.052 54.699 54.840 -0.149 0.000 0.809 32 L CB 0.849 42.704 42.059 -0.340 0.000 1.179 32 L HN 0.531 nan 8.230 nan 0.000 0.429 33 L N 5.970 127.062 121.223 -0.219 0.000 2.185 33 L HA 0.342 4.682 4.340 0.000 0.000 0.198 33 L C -0.518 176.320 176.870 -0.053 0.000 1.079 33 L CA 0.950 55.724 54.840 -0.111 0.000 0.780 33 L CB -0.119 41.897 42.059 -0.072 0.000 0.955 33 L HN 0.782 nan 8.230 nan 0.000 0.462 34 Y N -4.564 115.542 120.300 -0.322 0.000 2.662 34 Y HA 0.553 5.103 4.550 0.000 0.000 0.334 34 Y C -1.489 174.353 175.900 -0.098 0.000 1.185 34 Y CA -2.323 55.588 58.100 -0.315 0.000 1.074 34 Y CB -0.096 38.258 38.460 -0.178 0.000 1.330 34 Y HN -0.172 nan 8.280 nan 0.000 0.458 35 F N 1.267 121.247 119.950 0.050 0.000 2.483 35 F HA 0.653 5.180 4.527 0.000 0.000 0.329 35 F C -0.099 175.784 175.800 0.139 0.000 1.064 35 F CA -1.386 56.615 58.000 0.002 0.000 0.986 35 F CB 2.019 40.830 39.000 -0.315 0.000 1.218 35 F HN 0.672 nan 8.300 nan 0.000 0.484 36 E N 0.399 120.834 120.200 0.392 0.000 2.255 36 E HA 0.573 4.923 4.350 0.000 0.000 0.256 36 E C -0.920 175.835 176.600 0.257 0.000 0.887 36 E CA -0.417 56.179 56.400 0.326 0.000 0.782 36 E CB 1.320 31.252 29.700 0.388 0.000 1.214 36 E HN 0.813 nan 8.360 nan 0.000 0.417 37 G N 3.046 111.918 108.800 0.119 0.000 2.544 37 G HA2 0.264 4.224 3.960 0.000 0.000 0.313 37 G HA3 0.264 4.224 3.960 0.000 0.000 0.313 37 G C -0.335 174.568 174.900 0.004 0.000 1.316 37 G CA -0.366 44.782 45.100 0.079 0.000 0.944 37 G HN 0.480 nan 8.290 nan 0.000 0.489 38 Q N 0.630 120.410 119.800 -0.033 0.000 2.475 38 Q HA -0.179 4.161 4.340 0.000 0.000 0.280 38 Q C 0.447 176.443 176.000 -0.008 0.000 1.234 38 Q CA 1.267 57.033 55.803 -0.062 0.000 0.873 38 Q CB -1.272 27.400 28.738 -0.110 0.000 1.256 38 Q HN 1.070 nan 8.270 nan 0.000 0.475 39 E N -1.736 118.486 120.200 0.037 0.000 2.586 39 E HA -0.224 4.126 4.350 0.000 0.000 0.259 39 E C -0.309 176.327 176.600 0.061 0.000 1.107 39 E CA 1.690 58.127 56.400 0.063 0.000 0.754 39 E CB -0.611 29.112 29.700 0.037 0.000 1.335 39 E HN 0.387 nan 8.360 nan 0.000 0.411 40 K N 0.040 120.479 120.400 0.065 0.000 2.502 40 K HA 0.719 5.039 4.320 0.000 0.000 0.254 40 K C -0.764 175.898 176.600 0.103 0.000 0.947 40 K CA -0.176 56.141 56.287 0.050 0.000 0.834 40 K CB 1.295 33.801 32.500 0.011 0.000 1.112 40 K HN 0.111 nan 8.250 nan 0.000 0.427 41 A N 3.393 126.273 122.820 0.100 0.000 2.388 41 A HA 0.401 4.721 4.320 0.000 0.000 0.257 41 A C -1.030 176.627 177.584 0.123 0.000 1.095 41 A CA -0.091 52.047 52.037 0.169 0.000 0.791 41 A CB 0.099 19.075 19.000 -0.040 0.000 1.029 41 A HN 0.833 nan 8.150 nan 0.000 0.489 42 H N 2.218 121.335 119.070 0.078 0.000 2.906 42 H HA 0.351 4.907 4.556 0.000 0.000 0.324 42 H C -0.658 174.649 175.328 -0.034 0.000 0.973 42 H CA -0.620 55.418 56.048 -0.016 0.000 1.321 42 H CB 0.377 30.129 29.762 -0.017 0.000 1.535 42 H HN 0.737 nan 8.280 nan 0.000 0.518 43 N N 3.453 121.852 118.700 -0.503 0.000 2.495 43 N HA 0.192 4.932 4.740 0.000 0.000 0.280 43 N C -0.662 174.532 175.510 -0.527 0.000 1.168 43 N CA -0.680 52.119 53.050 -0.419 0.000 0.978 43 N CB 1.338 39.647 38.487 -0.296 0.000 1.191 43 N HN 0.557 nan 8.380 nan 0.000 0.497 44 Q N 0.869 120.471 119.800 -0.330 0.000 2.337 44 Q HA 0.186 4.526 4.340 0.000 0.000 0.266 44 Q C -0.977 174.959 176.000 -0.107 0.000 1.023 44 Q CA -0.549 55.120 55.803 -0.223 0.000 0.829 44 Q CB 1.816 30.437 28.738 -0.196 0.000 1.306 44 Q HN 0.505 nan 8.270 nan 0.000 0.449 45 D N 2.621 122.991 120.400 -0.050 0.000 2.371 45 D HA 0.019 4.659 4.640 0.000 0.000 0.256 45 D C 0.896 177.242 176.300 0.077 0.000 1.193 45 D CA 0.075 54.078 54.000 0.005 0.000 0.881 45 D CB 0.878 41.692 40.800 0.023 0.000 1.143 45 D HN 0.537 nan 8.370 nan 0.000 0.473 46 L N 3.251 124.535 121.223 0.101 0.000 2.450 46 L HA -0.060 4.280 4.340 0.000 0.000 0.224 46 L C 2.116 179.188 176.870 0.337 0.000 1.149 46 L CA 0.993 55.953 54.840 0.200 0.000 0.816 46 L CB -0.024 42.108 42.059 0.123 0.000 0.932 46 L HN 0.506 nan 8.230 nan 0.000 0.449 47 G N -0.907 108.033 108.800 0.234 0.000 3.088 47 G HA2 0.251 4.211 3.960 0.000 0.000 0.217 47 G HA3 0.251 4.211 3.960 0.000 0.000 0.217 47 G C 0.573 175.563 174.900 0.151 0.000 1.159 47 G CA -0.284 44.957 45.100 0.234 0.000 0.760 47 G HN 0.083 nan 8.290 nan 0.000 0.550 48 L N -0.111 121.184 121.223 0.120 0.000 2.334 48 L HA 0.511 4.851 4.340 0.000 0.000 0.272 48 L C 1.732 178.643 176.870 0.068 0.000 1.020 48 L CA -0.910 53.968 54.840 0.062 0.000 0.812 48 L CB 1.862 43.958 42.059 0.061 0.000 1.264 48 L HN 0.031 nan 8.230 nan 0.000 0.439 49 A N 1.711 124.551 122.820 0.034 0.000 2.076 49 A HA -0.097 4.223 4.320 0.000 0.000 0.220 49 A C 1.977 179.717 177.584 0.259 0.000 1.160 49 A CA 1.703 53.791 52.037 0.085 0.000 0.653 49 A CB -0.874 18.178 19.000 0.087 0.000 0.801 49 A HN 1.013 nan 8.150 nan 0.000 0.455 50 G N -0.055 108.859 108.800 0.189 0.000 2.470 50 G HA2 -0.121 3.839 3.960 0.000 0.000 0.220 50 G HA3 -0.121 3.839 3.960 0.000 0.000 0.220 50 G C 1.652 176.643 174.900 0.150 0.000 1.121 50 G CA 1.336 46.538 45.100 0.170 0.000 0.766 50 G HN 0.877 nan 8.290 nan 0.000 0.553 51 S N -1.814 113.986 115.700 0.166 0.000 2.603 51 S HA 0.109 4.579 4.470 0.000 0.000 0.220 51 S C 0.756 175.559 174.600 0.339 0.000 0.967 51 S CA -0.060 58.253 58.200 0.188 0.000 0.920 51 S CB -0.315 63.017 63.200 0.221 0.000 0.773 51 S HN 0.183 nan 8.310 nan 0.000 0.529 52 c N 2.339 121.155 118.600 0.359 0.000 2.317 52 c HA 0.672 5.242 4.570 0.000 0.000 0.306 52 c C -0.444 173.995 174.090 0.580 0.000 1.087 52 c CA -1.117 55.475 56.329 0.439 0.000 1.529 52 c CB -0.975 41.694 42.510 0.265 0.000 1.880 52 c HN 0.613 nan 8.230 nan 0.000 0.417 53 L N 5.430 126.974 121.223 0.534 0.000 2.265 53 L HA 0.507 4.847 4.340 0.000 0.000 0.288 53 L C 1.327 178.503 176.870 0.511 0.000 1.058 53 L CA 0.475 55.605 54.840 0.484 0.000 0.809 53 L CB 1.329 43.714 42.059 0.544 0.000 1.179 53 L HN 0.777 nan 8.230 nan 0.000 0.429 54 A N 5.884 128.888 122.820 0.307 0.000 1.940 54 A HA -0.037 4.283 4.320 0.000 0.000 0.219 54 A C 0.851 178.671 177.584 0.394 0.000 1.176 54 A CA 1.196 53.399 52.037 0.277 0.000 0.631 54 A CB -0.254 18.762 19.000 0.027 0.000 0.814 54 A HN 0.640 nan 8.150 nan 0.000 0.446 55 R N -1.355 119.347 120.500 0.337 0.000 2.494 55 R HA 0.530 4.870 4.340 0.000 0.000 0.305 55 R C -1.311 175.126 176.300 0.229 0.000 0.959 55 R CA -0.572 55.694 56.100 0.276 0.000 0.864 55 R CB 1.067 31.456 30.300 0.148 0.000 1.159 55 R HN 0.283 nan 8.270 nan 0.000 0.446 56 F N 1.277 121.082 119.950 -0.242 0.000 2.378 56 F HA 0.542 5.069 4.527 0.000 0.000 0.325 56 F C -0.097 175.545 175.800 -0.264 0.000 1.097 56 F CA -0.072 57.627 58.000 -0.501 0.000 1.079 56 F CB 1.606 39.776 39.000 -1.382 0.000 1.240 56 F HN 0.532 nan 8.300 nan 0.000 0.519 57 S N 1.295 116.163 115.700 -1.386 0.000 2.580 57 S HA 0.197 4.667 4.470 0.000 0.000 0.281 57 S C 0.282 174.296 174.600 -0.978 0.000 1.129 57 S CA -0.105 57.598 58.200 -0.828 0.000 0.862 57 S CB 0.685 63.738 63.200 -0.244 0.000 1.090 57 S HN 0.986 nan 8.310 nan 0.000 0.451 58 T N 0.932 115.187 114.554 -0.498 0.000 2.962 58 T HA 0.063 4.413 4.350 0.000 0.000 0.270 58 T C 0.692 175.285 174.700 -0.177 0.000 1.088 58 T CA 1.093 63.063 62.100 -0.218 0.000 1.127 58 T CB -0.266 68.563 68.868 -0.065 0.000 0.883 58 T HN 0.455 nan 8.240 nan 0.000 0.493 59 M N 2.675 122.128 119.600 -0.245 0.000 1.949 59 M HA 0.396 4.876 4.480 0.000 0.000 0.234 59 M C -2.645 173.502 176.300 -0.255 0.000 0.855 59 M CA -3.203 51.859 55.300 -0.395 0.000 0.800 59 M CB 1.932 34.221 32.600 -0.517 0.000 1.697 59 M HN -0.212 nan 8.290 nan 0.000 0.357 60 P HA 0.150 nan 4.420 nan 0.000 0.249 60 P C -0.596 176.698 177.300 -0.010 0.000 1.229 60 P CA 0.407 63.493 63.100 -0.023 0.000 0.788 60 P CB -0.375 31.439 31.700 0.189 0.000 1.072 61 F N 0.027 119.885 119.950 -0.152 0.000 2.650 61 F HA 0.737 5.264 4.527 0.000 0.000 0.320 61 F C -1.052 174.814 175.800 0.111 0.000 1.091 61 F CA -1.898 56.037 58.000 -0.109 0.000 0.962 61 F CB 0.538 39.318 39.000 -0.367 0.000 1.363 61 F HN -0.286 nan 8.300 nan 0.000 0.482 62 L N 0.313 121.755 121.223 0.365 0.000 2.322 62 L HA 0.872 5.213 4.340 0.000 0.000 0.252 62 L C -1.358 175.750 176.870 0.397 0.000 1.055 62 L CA -1.444 53.598 54.840 0.337 0.000 0.849 62 L CB 1.566 43.781 42.059 0.259 0.000 1.446 62 L HN 0.912 nan 8.230 nan 0.000 0.416 63 Y N -1.791 118.635 120.300 0.209 0.000 2.588 63 Y HA 0.910 5.460 4.550 0.000 0.000 0.343 63 Y C -1.185 174.791 175.900 0.127 0.000 1.065 63 Y CA -1.480 56.720 58.100 0.167 0.000 1.038 63 Y CB 1.527 40.094 38.460 0.179 0.000 1.297 63 Y HN 0.896 nan 8.280 nan 0.000 0.467 64 c N 2.427 121.140 118.600 0.188 0.000 2.889 64 c HA 0.710 5.280 4.570 0.000 0.000 0.307 64 c C -0.828 173.372 174.090 0.184 0.000 1.251 64 c CA -0.866 55.488 56.329 0.043 0.000 1.593 64 c CB 1.445 43.961 42.510 0.010 0.000 2.104 64 c HN 1.007 nan 8.230 nan 0.000 0.476 65 N N -0.265 118.500 118.700 0.109 0.000 2.457 65 N HA 0.578 5.318 4.740 0.000 0.000 0.290 65 N C -2.594 172.952 175.510 0.061 0.000 1.232 65 N CA -1.721 51.408 53.050 0.131 0.000 0.852 65 N CB 0.156 38.746 38.487 0.171 0.000 1.313 65 N HN 0.193 nan 8.380 nan 0.000 0.522 66 P HA 0.042 nan 4.420 nan 0.000 0.226 66 P C 0.886 178.197 177.300 0.018 0.000 1.146 66 P CA 1.038 64.156 63.100 0.031 0.000 0.773 66 P CB -0.077 31.641 31.700 0.031 0.000 0.772 67 G N -0.998 107.814 108.800 0.019 0.000 3.026 67 G HA2 -0.062 3.898 3.960 0.000 0.000 0.208 67 G HA3 -0.062 3.898 3.960 0.000 0.000 0.208 67 G C -0.115 174.774 174.900 -0.019 0.000 1.169 67 G CA -0.083 45.020 45.100 0.004 0.000 0.788 67 G HN 0.069 nan 8.290 nan 0.000 0.533 68 D N -1.117 119.268 120.400 -0.025 0.000 2.775 68 D HA -0.144 4.496 4.640 0.000 0.000 0.235 68 D C -0.184 176.063 176.300 -0.089 0.000 1.120 68 D CA 0.629 54.601 54.000 -0.046 0.000 0.708 68 D CB -1.432 39.346 40.800 -0.037 0.000 1.084 68 D HN 0.217 nan 8.370 nan 0.000 0.434 69 V N 0.282 120.122 119.914 -0.123 0.000 2.588 69 V HA 0.537 4.657 4.120 0.000 0.000 0.304 69 V C 0.408 176.304 176.094 -0.330 0.000 1.042 69 V CA -0.657 61.495 62.300 -0.247 0.000 0.877 69 V CB 2.434 34.089 31.823 -0.280 0.000 0.996 69 V HN 0.320 nan 8.190 nan 0.000 0.425 70 c N 4.240 122.593 118.600 -0.412 0.000 2.507 70 c HA 0.743 5.313 4.570 0.000 0.000 0.319 70 c C -0.903 172.854 174.090 -0.555 0.000 1.208 70 c CA -1.043 55.047 56.329 -0.399 0.000 1.619 70 c CB 1.140 43.531 42.510 -0.198 0.000 2.230 70 c HN 0.764 nan 8.230 nan 0.000 0.492 71 Y N 0.953 120.982 120.300 -0.452 0.000 2.341 71 Y HA 0.493 5.043 4.550 0.000 0.000 0.338 71 Y C -0.355 175.444 175.900 -0.167 0.000 0.965 71 Y CA -0.553 57.344 58.100 -0.339 0.000 1.108 71 Y CB 1.049 39.222 38.460 -0.479 0.000 1.180 71 Y HN 0.725 nan 8.280 nan 0.000 0.458 72 Y N 2.097 122.400 120.300 0.004 0.000 2.328 72 Y HA 0.552 5.102 4.550 0.000 0.000 0.336 72 Y C 0.477 176.357 175.900 -0.034 0.000 0.960 72 Y CA -0.772 57.306 58.100 -0.037 0.000 1.134 72 Y CB 1.324 39.747 38.460 -0.062 0.000 1.166 72 Y HN 0.829 nan 8.280 nan 0.000 0.464 73 A N 3.597 125.909 122.820 -0.847 0.000 2.748 73 A HA -0.252 4.068 4.320 0.000 0.000 0.297 73 A C 0.553 177.956 177.584 -0.301 0.000 1.508 73 A CA 1.509 53.140 52.037 -0.676 0.000 0.799 73 A CB -2.117 16.335 19.000 -0.913 0.000 1.011 73 A HN 0.687 nan 8.150 nan 0.000 0.500 74 S N -1.856 113.747 115.700 -0.162 0.000 2.664 74 S HA 0.387 4.857 4.470 0.000 0.000 0.245 74 S C 0.709 175.228 174.600 -0.136 0.000 1.019 74 S CA 0.370 58.508 58.200 -0.102 0.000 0.996 74 S CB 0.349 63.553 63.200 0.007 0.000 0.878 74 S HN 0.790 nan 8.310 nan 0.000 0.493 75 R N 1.075 121.520 120.500 -0.093 0.000 2.867 75 R HA 0.399 4.739 4.340 0.000 0.000 0.094 75 R C -0.812 175.448 176.300 -0.068 0.000 0.651 75 R CA -0.351 55.706 56.100 -0.071 0.000 0.468 75 R CB 0.233 30.540 30.300 0.011 0.000 0.402 75 R HN 0.128 nan 8.270 nan 0.000 0.328 76 N N 0.359 119.031 118.700 -0.046 0.000 2.466 76 N HA 0.155 4.895 4.740 0.000 0.000 0.272 76 N C -1.515 173.982 175.510 -0.022 0.000 1.455 76 N CA -0.176 52.848 53.050 -0.044 0.000 0.875 76 N CB 0.740 39.205 38.487 -0.036 0.000 1.372 76 N HN 0.236 nan 8.380 nan 0.000 0.492 77 D N 1.544 121.933 120.400 -0.018 0.000 2.411 77 D HA 0.277 4.917 4.640 0.000 0.000 0.251 77 D C 0.277 176.581 176.300 0.007 0.000 1.201 77 D CA 0.397 54.427 54.000 0.050 0.000 0.996 77 D CB 1.260 42.151 40.800 0.151 0.000 1.101 77 D HN 0.292 nan 8.370 nan 0.000 0.504 78 K N -2.193 118.271 120.400 0.107 0.000 2.533 78 K HA 0.669 4.989 4.320 0.000 0.000 0.284 78 K C -1.381 175.290 176.600 0.120 0.000 1.025 78 K CA -0.898 55.400 56.287 0.018 0.000 0.900 78 K CB 1.495 33.951 32.500 -0.074 0.000 1.519 78 K HN 0.373 nan 8.250 nan 0.000 0.432 79 S N -0.356 115.340 115.700 -0.007 0.000 2.570 79 S HA 0.593 5.063 4.470 0.000 0.000 0.286 79 S C -1.433 173.006 174.600 -0.269 0.000 1.099 79 S CA -0.769 57.467 58.200 0.061 0.000 0.913 79 S CB 0.673 64.042 63.200 0.280 0.000 1.085 79 S HN 0.533 nan 8.310 nan 0.000 0.480 80 Y N -0.020 120.053 120.300 -0.378 0.000 2.409 80 Y HA 0.674 5.224 4.550 0.000 0.000 0.343 80 Y C -1.075 174.594 175.900 -0.385 0.000 0.973 80 Y CA -0.485 57.441 58.100 -0.290 0.000 1.064 80 Y CB 1.622 39.683 38.460 -0.665 0.000 1.207 80 Y HN 0.795 nan 8.280 nan 0.000 0.452 81 W N 3.328 124.778 121.300 0.249 0.000 2.936 81 W HA 0.577 5.237 4.660 0.000 0.000 0.338 81 W C -1.264 175.391 176.519 0.226 0.000 1.121 81 W CA -0.962 56.527 57.345 0.240 0.000 1.209 81 W CB 0.980 30.625 29.460 0.308 0.000 1.420 81 W HN 0.226 nan 8.180 nan 0.000 0.516 82 L N 2.974 124.424 121.223 0.378 0.000 2.453 82 L HA 0.344 4.684 4.340 0.000 0.000 0.272 82 L C 0.644 177.687 176.870 0.287 0.000 1.182 82 L CA 0.605 55.597 54.840 0.253 0.000 0.858 82 L CB 0.229 42.339 42.059 0.086 0.000 1.120 82 L HN 0.487 nan 8.230 nan 0.000 0.474 83 S N 1.733 117.581 115.700 0.245 0.000 2.747 83 S HA 0.810 5.280 4.470 0.000 0.000 0.300 83 S C 0.081 174.788 174.600 0.178 0.000 1.121 83 S CA -0.126 58.216 58.200 0.238 0.000 0.995 83 S CB 1.356 64.734 63.200 0.296 0.000 1.113 83 S HN 0.819 nan 8.310 nan 0.000 0.547 84 T N -2.066 112.586 114.554 0.164 0.000 2.852 84 T HA 0.427 4.778 4.350 0.000 0.000 0.281 84 T C 1.103 175.845 174.700 0.071 0.000 0.993 84 T CA 0.046 62.194 62.100 0.079 0.000 0.933 84 T CB 0.182 69.058 68.868 0.014 0.000 1.187 84 T HN 0.900 nan 8.240 nan 0.000 0.559 85 T N -1.764 112.795 114.554 0.008 0.000 3.272 85 T HA 0.471 4.821 4.350 0.000 0.000 0.250 85 T C 0.861 175.537 174.700 -0.040 0.000 1.082 85 T CA -0.226 61.864 62.100 -0.016 0.000 0.968 85 T CB -0.887 67.961 68.868 -0.033 0.000 1.015 85 T HN 0.946 nan 8.240 nan 0.000 0.563 86 A N 3.673 126.459 122.820 -0.057 0.000 2.531 86 A HA 0.457 4.777 4.320 0.000 0.000 0.236 86 A C -1.502 176.071 177.584 -0.017 0.000 1.062 86 A CA -1.253 50.706 52.037 -0.131 0.000 0.760 86 A CB -0.172 18.556 19.000 -0.453 0.000 0.995 86 A HN 0.400 nan 8.150 nan 0.000 0.501 87 P HA 0.062 nan 4.420 nan 0.000 0.269 87 P C -0.380 176.933 177.300 0.021 0.000 1.209 87 P CA -0.248 62.836 63.100 -0.028 0.000 0.776 87 P CB 0.379 32.062 31.700 -0.028 0.000 0.876 88 L N 3.976 125.109 121.223 -0.150 0.000 2.559 88 L HA 0.073 4.413 4.340 0.000 0.000 0.274 88 L C -1.221 175.622 176.870 -0.045 0.000 1.205 88 L CA -0.583 54.108 54.840 -0.247 0.000 0.907 88 L CB -0.932 40.915 42.059 -0.353 0.000 1.153 88 L HN 0.388 nan 8.230 nan 0.000 0.490 89 P HA 0.192 nan 4.420 nan 0.000 0.277 89 P C 0.525 177.881 177.300 0.093 0.000 1.240 89 P CA -0.673 62.472 63.100 0.075 0.000 0.798 89 P CB 1.206 32.926 31.700 0.033 0.000 0.979 90 M N 0.310 119.945 119.600 0.059 0.000 2.254 90 M HA 0.080 4.560 4.480 0.000 0.000 0.265 90 M C 1.123 177.450 176.300 0.046 0.000 1.066 90 M CA 1.697 57.027 55.300 0.050 0.000 1.123 90 M CB -0.725 31.883 32.600 0.014 0.000 1.388 90 M HN 0.428 nan 8.290 nan 0.000 0.425 91 M N -1.311 118.256 119.600 -0.054 0.000 2.631 91 M HA 0.409 4.889 4.480 0.000 0.000 0.288 91 M C -2.359 173.631 176.300 -0.516 0.000 1.260 91 M CA -1.865 53.254 55.300 -0.303 0.000 0.842 91 M CB 1.856 34.348 32.600 -0.180 0.000 1.743 91 M HN -0.306 nan 8.290 nan 0.000 0.461 92 P HA 0.052 nan 4.420 nan 0.000 0.265 92 P C -1.088 176.074 177.300 -0.230 0.000 1.187 92 P CA -0.335 62.449 63.100 -0.528 0.000 0.766 92 P CB 0.215 31.693 31.700 -0.371 0.000 0.820 93 V N 0.105 119.920 119.914 -0.166 0.000 2.539 93 V HA 0.843 4.963 4.120 0.000 0.000 0.292 93 V C -0.118 175.939 176.094 -0.060 0.000 1.045 93 V CA -1.087 61.156 62.300 -0.094 0.000 0.945 93 V CB 1.151 32.921 31.823 -0.089 0.000 0.993 93 V HN 0.590 nan 8.190 nan 0.000 0.464 94 A N 2.228 125.029 122.820 -0.031 0.000 2.355 94 A HA 0.761 5.081 4.320 0.000 0.000 0.324 94 A C 0.329 177.910 177.584 -0.005 0.000 1.117 94 A CA -0.108 51.917 52.037 -0.020 0.000 0.785 94 A CB 0.762 19.748 19.000 -0.024 0.000 1.254 94 A HN 1.164 nan 8.150 nan 0.000 0.453 95 E N -0.199 120.002 120.200 0.001 0.000 3.422 95 E HA -0.379 3.971 4.350 0.000 0.000 0.426 95 E C 1.034 177.628 176.600 -0.009 0.000 1.588 95 E CA 1.909 58.311 56.400 0.004 0.000 1.437 95 E CB -0.758 28.942 29.700 0.002 0.000 1.496 95 E HN 0.864 nan 8.360 nan 0.000 0.445 96 E N 0.875 121.070 120.200 -0.009 0.000 2.171 96 E HA -0.189 4.162 4.350 0.000 0.000 0.197 96 E C 1.315 177.909 176.600 -0.011 0.000 0.997 96 E CA 1.887 58.277 56.400 -0.017 0.000 0.810 96 E CB -0.169 29.526 29.700 -0.009 0.000 0.738 96 E HN 0.294 nan 8.360 nan 0.000 0.467 97 D N -0.744 119.663 120.400 0.012 0.000 2.378 97 D HA -0.072 4.568 4.640 0.000 0.000 0.222 97 D C 1.505 177.877 176.300 0.121 0.000 0.980 97 D CA 0.459 54.493 54.000 0.056 0.000 0.907 97 D CB -0.008 40.829 40.800 0.061 0.000 0.899 97 D HN 0.364 nan 8.370 nan 0.000 0.527 98 I N 0.421 121.016 120.570 0.042 0.000 2.406 98 I HA -0.136 4.034 4.170 0.000 0.000 0.249 98 I C 2.298 178.405 176.117 -0.016 0.000 1.122 98 I CA 0.319 61.639 61.300 0.033 0.000 1.431 98 I CB -0.033 37.896 38.000 -0.118 0.000 1.087 98 I HN -0.114 nan 8.210 nan 0.000 0.424 99 R N 1.090 121.520 120.500 -0.117 0.000 2.159 99 R HA -0.222 4.118 4.340 0.000 0.000 0.249 99 R C -0.377 175.862 176.300 -0.102 0.000 1.136 99 R CA 1.905 57.917 56.100 -0.146 0.000 0.951 99 R CB -2.339 27.906 30.300 -0.091 0.000 0.876 99 R HN 0.341 nan 8.270 nan 0.000 0.440 100 P HA -0.134 nan 4.420 nan 0.000 0.223 100 P C 0.432 177.530 177.300 -0.335 0.000 1.144 100 P CA 1.283 64.231 63.100 -0.254 0.000 0.783 100 P CB -0.055 31.422 31.700 -0.371 0.000 0.771 101 Y N -1.650 118.623 120.300 -0.044 0.000 2.497 101 Y HA 0.218 4.768 4.550 0.000 0.000 0.265 101 Y C 1.173 177.072 175.900 -0.002 0.000 1.111 101 Y CA -0.250 57.852 58.100 0.002 0.000 1.288 101 Y CB -0.183 38.290 38.460 0.022 0.000 1.082 101 Y HN -0.159 nan 8.280 nan 0.000 0.536 102 I N 0.079 120.679 120.570 0.050 0.000 2.325 102 I HA 0.118 4.288 4.170 0.000 0.000 0.291 102 I C 0.597 176.790 176.117 0.127 0.000 1.019 102 I CA -0.530 60.803 61.300 0.055 0.000 1.302 102 I CB 1.108 38.987 38.000 -0.201 0.000 1.401 102 I HN -0.100 nan 8.210 nan 0.000 0.485 103 S N 6.458 122.272 115.700 0.190 0.000 2.568 103 S HA 0.246 4.716 4.470 0.000 0.000 0.282 103 S C 0.174 174.877 174.600 0.172 0.000 1.338 103 S CA -0.404 57.895 58.200 0.166 0.000 1.045 103 S CB 0.325 63.639 63.200 0.190 0.000 0.873 103 S HN 0.416 nan 8.310 nan 0.000 0.516 104 R N 1.525 122.068 120.500 0.072 0.000 2.758 104 R HA 0.678 5.018 4.340 0.000 0.000 0.265 104 R C -0.188 176.132 176.300 0.033 0.000 1.016 104 R CA -0.600 55.482 56.100 -0.030 0.000 1.040 104 R CB 0.558 30.778 30.300 -0.134 0.000 1.152 104 R HN 0.892 nan 8.270 nan 0.000 0.503 105 c N -2.174 116.415 118.600 -0.019 0.000 3.291 105 c HA 0.856 5.426 4.570 0.000 0.000 0.316 105 c C -0.429 173.580 174.090 -0.135 0.000 1.391 105 c CA -0.849 55.428 56.329 -0.087 0.000 1.394 105 c CB 1.912 44.374 42.510 -0.080 0.000 1.744 105 c HN 0.651 nan 8.230 nan 0.000 0.461 106 S N -0.008 115.557 115.700 -0.224 0.000 2.540 106 S HA 0.736 5.206 4.470 0.000 0.000 0.275 106 S C -1.084 173.296 174.600 -0.367 0.000 1.123 106 S CA -0.459 57.592 58.200 -0.248 0.000 0.907 106 S CB 1.811 64.910 63.200 -0.169 0.000 1.081 106 S HN 0.824 nan 8.310 nan 0.000 0.476 107 V N 2.316 121.893 119.914 -0.561 0.000 2.384 107 V HA 0.433 4.553 4.120 0.000 0.000 0.287 107 V C -0.439 175.393 176.094 -0.437 0.000 1.020 107 V CA -0.560 61.344 62.300 -0.660 0.000 0.850 107 V CB 0.740 31.742 31.823 -1.368 0.000 0.987 107 V HN 1.059 nan 8.190 nan 0.000 0.436 108 c N 3.658 122.096 118.600 -0.270 0.000 2.417 108 c HA 0.518 5.088 4.570 0.000 0.000 0.324 108 c C 0.337 174.360 174.090 -0.112 0.000 1.240 108 c CA -1.052 55.188 56.329 -0.148 0.000 1.632 108 c CB 0.901 43.370 42.510 -0.068 0.000 2.241 108 c HN 0.928 nan 8.230 nan 0.000 0.499 109 E N 1.655 121.814 120.200 -0.068 0.000 2.180 109 E HA 0.504 4.854 4.350 0.000 0.000 0.283 109 E C -0.104 176.508 176.600 0.020 0.000 1.061 109 E CA -0.029 56.352 56.400 -0.031 0.000 0.861 109 E CB 0.579 30.273 29.700 -0.011 0.000 1.056 109 E HN 0.866 nan 8.360 nan 0.000 0.407 110 A N 5.033 127.898 122.820 0.076 0.000 2.299 110 A HA 0.501 4.821 4.320 0.000 0.000 0.332 110 A C -1.984 175.659 177.584 0.099 0.000 1.131 110 A CA -1.390 50.721 52.037 0.123 0.000 0.844 110 A CB 0.790 19.943 19.000 0.255 0.000 1.251 110 A HN 0.625 nan 8.150 nan 0.000 0.486 111 P HA 0.160 nan 4.420 nan 0.000 0.220 111 P C 0.257 177.543 177.300 -0.023 0.000 1.152 111 P CA 1.735 64.837 63.100 0.003 0.000 0.812 111 P CB 0.276 31.961 31.700 -0.026 0.000 0.792 112 A N -1.774 121.011 122.820 -0.059 0.000 2.567 112 A HA 0.536 4.856 4.320 0.000 0.000 0.289 112 A C -0.951 176.438 177.584 -0.325 0.000 1.177 112 A CA -0.592 51.347 52.037 -0.162 0.000 0.694 112 A CB 0.676 19.510 19.000 -0.277 0.000 1.292 112 A HN -0.118 nan 8.150 nan 0.000 0.425 113 V N 0.062 119.706 119.914 -0.450 0.000 2.924 113 V HA 0.536 4.656 4.120 0.000 0.000 0.305 113 V C 0.525 176.158 176.094 -0.768 0.000 1.073 113 V CA 0.649 62.432 62.300 -0.860 0.000 1.098 113 V CB 1.218 32.845 31.823 -0.328 0.000 1.000 113 V HN 1.766 nan 8.190 nan 0.000 0.484 114 A N 7.216 129.433 122.820 -1.006 0.000 2.365 114 A HA 0.866 5.186 4.320 0.000 0.000 0.318 114 A C -0.587 176.949 177.584 -0.080 0.000 1.091 114 A CA -0.608 51.236 52.037 -0.320 0.000 0.763 114 A CB 1.119 19.999 19.000 -0.199 0.000 1.248 114 A HN 1.238 nan 8.150 nan 0.000 0.442 115 I N -1.652 118.923 120.570 0.008 0.000 3.239 115 I HA 0.963 5.133 4.170 0.000 0.000 0.314 115 I C -0.254 175.778 176.117 -0.142 0.000 1.126 115 I CA -1.327 59.945 61.300 -0.048 0.000 0.973 115 I CB 2.296 40.224 38.000 -0.120 0.000 1.252 115 I HN 0.715 nan 8.210 nan 0.000 0.463 116 A N 2.288 125.026 122.820 -0.136 0.000 2.365 116 A HA 0.830 5.150 4.320 0.000 0.000 0.318 116 A C -0.669 176.752 177.584 -0.272 0.000 1.091 116 A CA -0.574 51.327 52.037 -0.227 0.000 0.763 116 A CB 1.641 20.558 19.000 -0.139 0.000 1.248 116 A HN 1.103 nan 8.150 nan 0.000 0.442 117 V N -0.029 119.654 119.914 -0.385 0.000 2.769 117 V HA 0.725 4.845 4.120 0.000 0.000 0.312 117 V C -0.694 175.125 176.094 -0.458 0.000 1.061 117 V CA -0.724 61.397 62.300 -0.299 0.000 0.931 117 V CB 1.700 33.391 31.823 -0.221 0.000 1.010 117 V HN 0.885 nan 8.190 nan 0.000 0.433 118 H N 2.401 121.448 119.070 -0.039 0.000 2.538 118 H HA 0.443 4.999 4.556 0.000 0.000 0.353 118 H C 0.557 175.869 175.328 -0.025 0.000 1.109 118 H CA 0.123 56.165 56.048 -0.010 0.000 1.192 118 H CB 2.467 32.242 29.762 0.021 0.000 1.555 118 H HN 0.884 nan 8.280 nan 0.000 0.518 119 S N 1.518 117.261 115.700 0.072 0.000 2.470 119 S HA -0.080 4.390 4.470 0.000 0.000 0.222 119 S C 0.649 175.266 174.600 0.029 0.000 1.024 119 S CA 0.059 58.268 58.200 0.014 0.000 0.931 119 S CB 0.170 63.351 63.200 -0.031 0.000 0.791 119 S HN 0.736 nan 8.310 nan 0.000 0.513 120 Q N 0.575 120.414 119.800 0.065 0.000 2.475 120 Q HA -0.202 4.138 4.340 0.000 0.000 0.280 120 Q C -0.931 175.082 176.000 0.020 0.000 1.234 120 Q CA 1.080 56.914 55.803 0.051 0.000 0.873 120 Q CB -1.712 27.044 28.738 0.031 0.000 1.256 120 Q HN 0.793 nan 8.270 nan 0.000 0.475 121 D N -2.526 117.880 120.400 0.010 0.000 2.599 121 D HA 0.340 4.980 4.640 0.000 0.000 0.252 121 D C 0.759 177.044 176.300 -0.026 0.000 1.232 121 D CA 0.033 54.023 54.000 -0.017 0.000 0.819 121 D CB 1.511 42.291 40.800 -0.033 0.000 1.401 121 D HN -0.086 nan 8.370 nan 0.000 0.429 122 V N -0.447 119.443 119.914 -0.040 0.000 2.809 122 V HA 0.094 4.214 4.120 0.000 0.000 0.256 122 V C 0.915 176.979 176.094 -0.051 0.000 1.080 122 V CA 1.146 63.419 62.300 -0.045 0.000 1.102 122 V CB -1.107 30.686 31.823 -0.050 0.000 0.705 122 V HN 0.459 nan 8.190 nan 0.000 0.475 123 S N 0.385 116.053 115.700 -0.054 0.000 2.592 123 S HA 0.573 5.043 4.470 0.000 0.000 0.271 123 S C -0.187 174.370 174.600 -0.071 0.000 1.326 123 S CA -0.642 57.522 58.200 -0.060 0.000 1.024 123 S CB 0.834 63.989 63.200 -0.075 0.000 0.921 123 S HN 0.354 nan 8.310 nan 0.000 0.527 124 I N 3.469 124.005 120.570 -0.057 0.000 2.441 124 I HA 0.273 4.443 4.170 0.000 0.000 0.287 124 I C -1.807 174.268 176.117 -0.069 0.000 1.049 124 I CA -2.157 59.114 61.300 -0.048 0.000 1.381 124 I CB 0.746 38.747 38.000 0.001 0.000 1.409 124 I HN 0.534 nan 8.210 nan 0.000 0.523 125 P HA 0.122 nan 4.420 nan 0.000 0.276 125 P C -0.780 176.511 177.300 -0.014 0.000 1.235 125 P CA -0.003 63.032 63.100 -0.108 0.000 0.772 125 P CB 0.371 32.011 31.700 -0.100 0.000 0.871 126 H N 0.414 119.440 119.070 -0.074 0.000 2.690 126 H HA 0.151 4.707 4.556 0.000 0.000 0.365 126 H C 0.427 175.694 175.328 -0.101 0.000 1.142 126 H CA -0.781 55.225 56.048 -0.071 0.000 1.417 126 H CB 0.606 30.337 29.762 -0.051 0.000 1.446 126 H HN 0.444 nan 8.280 nan 0.000 0.599 127 c N 3.647 122.269 118.600 0.036 0.000 2.652 127 c HA 0.120 4.690 4.570 0.000 0.000 0.412 127 c C -1.518 172.530 174.090 -0.071 0.000 1.294 127 c CA -1.117 55.182 56.329 -0.051 0.000 2.127 127 c CB -0.246 42.270 42.510 0.009 0.000 2.691 127 c HN 0.657 nan 8.230 nan 0.000 0.615 128 P HA 0.224 nan 4.420 nan 0.000 0.270 128 P C -0.612 176.693 177.300 0.009 0.000 1.223 128 P CA 0.093 63.047 63.100 -0.245 0.000 0.785 128 P CB 0.367 31.651 31.700 -0.693 0.000 0.923 129 A N 1.862 124.719 122.820 0.062 0.000 2.540 129 A HA 0.416 4.736 4.320 0.000 0.000 0.239 129 A C 1.419 179.168 177.584 0.276 0.000 1.061 129 A CA 0.670 52.782 52.037 0.126 0.000 0.758 129 A CB -1.348 17.698 19.000 0.077 0.000 0.991 129 A HN 0.904 nan 8.150 nan 0.000 0.502 130 G N 0.199 109.119 108.800 0.200 0.000 2.136 130 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 130 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 130 G C -0.369 174.592 174.900 0.101 0.000 0.989 130 G CA 0.479 45.662 45.100 0.139 0.000 0.682 130 G HN 0.875 nan 8.290 nan 0.000 0.522 131 W N 0.323 121.593 121.300 -0.050 0.000 2.844 131 W HA 0.755 5.415 4.660 0.000 0.000 0.340 131 W C 0.497 176.977 176.519 -0.065 0.000 1.093 131 W CA -1.183 56.123 57.345 -0.064 0.000 1.212 131 W CB 1.022 30.437 29.460 -0.075 0.000 1.422 131 W HN 0.381 nan 8.180 nan 0.000 0.515 132 R N 0.624 121.201 120.500 0.128 0.000 2.732 132 R HA 0.803 5.143 4.340 0.000 0.000 0.278 132 R C -0.140 176.189 176.300 0.048 0.000 0.976 132 R CA -0.869 55.266 56.100 0.059 0.000 0.963 132 R CB 1.804 32.111 30.300 0.012 0.000 1.150 132 R HN 0.305 nan 8.270 nan 0.000 0.478 133 S N 1.618 117.331 115.700 0.022 0.000 2.548 133 S HA 0.208 4.678 4.470 0.000 0.000 0.277 133 S C 0.719 175.327 174.600 0.013 0.000 1.315 133 S CA -0.745 57.453 58.200 -0.002 0.000 1.050 133 S CB 0.438 63.641 63.200 0.004 0.000 0.918 133 S HN 0.685 nan 8.310 nan 0.000 0.497 134 L N 3.079 124.285 121.223 -0.028 0.000 2.362 134 L HA 0.433 4.773 4.340 0.000 0.000 0.204 134 L C 0.061 177.106 176.870 0.292 0.000 1.060 134 L CA -0.090 54.802 54.840 0.087 0.000 0.827 134 L CB 0.131 42.187 42.059 -0.005 0.000 1.027 134 L HN 0.876 nan 8.230 nan 0.000 0.474 135 W N 0.257 121.586 121.300 0.048 0.000 3.064 135 W HA 0.528 5.188 4.660 0.000 0.000 0.328 135 W C -1.841 174.705 176.519 0.044 0.000 1.210 135 W CA -1.759 55.616 57.345 0.050 0.000 1.178 135 W CB -0.066 29.433 29.460 0.065 0.000 1.416 135 W HN -0.074 nan 8.180 nan 0.000 0.568 136 I N 0.861 121.649 120.570 0.363 0.000 3.023 136 I HA 1.126 5.296 4.170 0.000 0.000 0.312 136 I C 0.277 176.605 176.117 0.352 0.000 1.056 136 I CA -0.535 60.890 61.300 0.208 0.000 1.033 136 I CB 1.686 39.740 38.000 0.091 0.000 1.233 136 I HN 1.208 nan 8.210 nan 0.000 0.462 137 G N 0.596 109.517 108.800 0.202 0.000 2.450 137 G HA2 0.439 4.399 3.960 0.000 0.000 0.273 137 G HA3 0.439 4.399 3.960 0.000 0.000 0.273 137 G C -2.179 172.773 174.900 0.086 0.000 1.221 137 G CA -0.666 44.599 45.100 0.276 0.000 0.900 137 G HN 0.550 nan 8.290 nan 0.000 0.483 138 Y N 0.377 120.906 120.300 0.382 0.000 2.468 138 Y HA 0.595 5.145 4.550 0.000 0.000 0.342 138 Y C 0.573 176.871 175.900 0.664 0.000 1.021 138 Y CA -0.692 57.681 58.100 0.454 0.000 1.079 138 Y CB 2.496 41.188 38.460 0.387 0.000 1.226 138 Y HN 0.307 nan 8.280 nan 0.000 0.460 139 S N 3.504 119.669 115.700 0.776 0.000 2.686 139 S HA 0.070 4.540 4.470 0.000 0.000 0.324 139 S C -0.699 174.300 174.600 0.664 0.000 1.172 139 S CA -0.247 58.359 58.200 0.678 0.000 1.127 139 S CB -0.936 62.548 63.200 0.474 0.000 1.338 139 S HN 0.401 nan 8.310 nan 0.000 0.547 140 F N 4.588 124.666 119.950 0.213 0.000 2.444 140 F HA 0.349 4.876 4.527 0.000 0.000 0.360 140 F C 0.457 176.106 175.800 -0.252 0.000 1.106 140 F CA -1.272 56.461 58.000 -0.445 0.000 1.170 140 F CB 0.437 39.161 39.000 -0.461 0.000 1.113 140 F HN 0.387 nan 8.300 nan 0.000 0.521 141 L N 6.946 127.884 121.223 -0.475 0.000 2.265 141 L HA 0.365 4.705 4.340 0.000 0.000 0.195 141 L C 0.200 176.708 176.870 -0.603 0.000 1.083 141 L CA 1.294 55.880 54.840 -0.424 0.000 0.798 141 L CB -0.179 41.769 42.059 -0.185 0.000 0.989 141 L HN 0.701 nan 8.230 nan 0.000 0.472 142 M N -2.355 116.898 119.600 -0.577 0.000 3.331 142 M HA 0.434 4.914 4.480 0.000 0.000 0.281 142 M C -1.634 174.537 176.300 -0.215 0.000 1.338 142 M CA -0.839 54.118 55.300 -0.571 0.000 0.827 142 M CB 2.315 34.545 32.600 -0.617 0.000 1.674 142 M HN 0.164 nan 8.290 nan 0.000 0.477 143 H N -1.238 117.702 119.070 -0.217 0.000 3.042 143 H HA 0.778 5.334 4.556 0.000 0.000 0.346 143 H C -2.018 173.314 175.328 0.007 0.000 1.294 143 H CA -0.340 55.759 56.048 0.086 0.000 1.141 143 H CB 1.740 31.380 29.762 -0.204 0.000 1.872 143 H HN 0.997 nan 8.280 nan 0.000 0.541 144 T N -1.380 113.412 114.554 0.397 0.000 2.894 144 T HA 0.816 5.166 4.350 0.000 0.000 0.309 144 T C -0.340 174.610 174.700 0.417 0.000 1.208 144 T CA -0.019 62.237 62.100 0.261 0.000 1.016 144 T CB 2.278 71.333 68.868 0.312 0.000 1.192 144 T HN 1.067 nan 8.240 nan 0.000 0.491 145 A N 1.747 124.741 122.820 0.290 0.000 2.770 145 A HA 0.990 5.310 4.320 0.000 0.000 0.183 145 A C 0.674 178.399 177.584 0.234 0.000 1.077 145 A CA -0.169 52.066 52.037 0.330 0.000 1.468 145 A CB -0.310 18.947 19.000 0.429 0.000 2.037 145 A HN 1.841 nan 8.150 nan 0.000 0.730 146 A N -0.111 122.878 122.820 0.281 0.000 2.567 146 A HA 0.486 4.806 4.320 0.000 0.000 0.240 146 A C 1.580 179.248 177.584 0.139 0.000 1.053 146 A CA 1.251 53.403 52.037 0.191 0.000 0.755 146 A CB -1.322 17.818 19.000 0.233 0.000 0.978 146 A HN 2.695 nan 8.150 nan 0.000 0.507 147 G N 2.466 111.321 108.800 0.091 0.000 2.611 147 G HA2 -0.331 3.629 3.960 0.000 0.000 0.301 147 G HA3 -0.331 3.629 3.960 0.000 0.000 0.301 147 G C 0.322 175.269 174.900 0.078 0.000 1.233 147 G CA 1.064 46.207 45.100 0.072 0.000 0.993 147 G HN 1.707 nan 8.290 nan 0.000 0.553 148 D N 0.667 121.098 120.400 0.052 0.000 2.462 148 D HA 0.268 4.908 4.640 0.000 0.000 0.221 148 D C 0.377 176.669 176.300 -0.013 0.000 1.173 148 D CA 0.095 54.114 54.000 0.033 0.000 0.831 148 D CB 0.163 40.969 40.800 0.010 0.000 1.001 148 D HN 0.425 nan 8.370 nan 0.000 0.499 149 E N 0.401 120.606 120.200 0.008 0.000 2.349 149 E HA 0.605 4.955 4.350 0.000 0.000 0.265 149 E C 0.756 177.262 176.600 -0.156 0.000 1.064 149 E CA -0.143 56.227 56.400 -0.049 0.000 0.886 149 E CB 1.673 31.409 29.700 0.060 0.000 1.036 149 E HN 0.350 nan 8.360 nan 0.000 0.413 150 G N -0.381 108.151 108.800 -0.446 0.000 2.512 150 G HA2 0.488 4.448 3.960 0.000 0.000 0.181 150 G HA3 0.488 4.448 3.960 0.000 0.000 0.181 150 G C -0.386 173.862 174.900 -1.086 0.000 1.173 150 G CA 0.132 44.722 45.100 -0.851 0.000 0.988 150 G HN 0.795 nan 8.290 nan 0.000 0.485 151 G N -2.153 105.836 108.800 -1.353 0.000 2.341 151 G HA2 0.810 4.770 3.960 0.000 0.000 0.299 151 G HA3 0.810 4.770 3.960 0.000 0.000 0.299 151 G C -0.423 173.827 174.900 -1.083 0.000 1.274 151 G CA 0.783 45.275 45.100 -1.013 0.000 0.853 151 G HN 2.120 nan 8.290 nan 0.000 0.493 152 G N -1.513 106.916 108.800 -0.619 0.000 2.645 152 G HA2 0.608 4.568 3.960 0.000 0.000 0.292 152 G HA3 0.608 4.568 3.960 0.000 0.000 0.292 152 G C -1.626 173.070 174.900 -0.339 0.000 1.415 152 G CA -0.458 44.332 45.100 -0.517 0.000 0.785 152 G HN 0.519 nan 8.290 nan 0.000 0.483 153 Q N -0.207 119.387 119.800 -0.345 0.000 2.248 153 Q HA 0.593 4.933 4.340 0.000 0.000 0.263 153 Q C -0.152 175.763 176.000 -0.143 0.000 1.007 153 Q CA -0.777 54.907 55.803 -0.197 0.000 0.877 153 Q CB 1.765 30.406 28.738 -0.162 0.000 1.315 153 Q HN 0.511 nan 8.270 nan 0.000 0.454 154 S N 1.017 116.680 115.700 -0.062 0.000 2.489 154 S HA 0.209 4.679 4.470 0.000 0.000 0.277 154 S C 1.197 175.802 174.600 0.008 0.000 1.230 154 S CA -0.437 57.741 58.200 -0.036 0.000 1.053 154 S CB 0.104 63.304 63.200 -0.001 0.000 0.955 154 S HN 0.588 nan 8.310 nan 0.000 0.488 155 L N 4.941 126.151 121.223 -0.022 0.000 2.265 155 L HA -0.016 4.324 4.340 0.000 0.000 0.215 155 L C 2.211 179.208 176.870 0.212 0.000 1.117 155 L CA 0.632 55.491 54.840 0.031 0.000 0.782 155 L CB -0.340 41.629 42.059 -0.149 0.000 0.914 155 L HN 0.639 nan 8.230 nan 0.000 0.441 156 V N -1.577 118.399 119.914 0.103 0.000 3.406 156 V HA 0.026 4.146 4.120 0.000 0.000 0.263 156 V C 1.285 177.429 176.094 0.083 0.000 1.172 156 V CA 0.237 62.583 62.300 0.077 0.000 1.140 156 V CB 0.445 32.288 31.823 0.033 0.000 0.784 156 V HN 0.354 nan 8.190 nan 0.000 0.467 157 S N 0.126 115.893 115.700 0.112 0.000 2.565 157 S HA 0.330 4.800 4.470 0.000 0.000 0.274 157 S C -1.315 173.385 174.600 0.167 0.000 1.309 157 S CA -0.967 57.314 58.200 0.135 0.000 1.043 157 S CB 1.411 64.687 63.200 0.128 0.000 0.939 157 S HN 0.247 nan 8.310 nan 0.000 0.504 158 P HA 0.018 nan 4.420 nan 0.000 0.221 158 P C 1.328 178.857 177.300 0.382 0.000 1.145 158 P CA 0.922 64.151 63.100 0.216 0.000 0.795 158 P CB -0.152 31.695 31.700 0.245 0.000 0.775 159 G N -0.129 108.865 108.800 0.323 0.000 2.509 159 G HA2 -0.195 3.766 3.960 0.000 0.000 0.218 159 G HA3 -0.195 3.766 3.960 0.000 0.000 0.218 159 G C 1.391 176.492 174.900 0.335 0.000 1.124 159 G CA 0.891 46.189 45.100 0.330 0.000 0.776 159 G HN 0.417 nan 8.290 nan 0.000 0.547 160 S N -1.948 113.937 115.700 0.308 0.000 2.575 160 S HA 0.138 4.608 4.470 0.000 0.000 0.215 160 S C 0.704 175.598 174.600 0.489 0.000 0.966 160 S CA -0.177 58.218 58.200 0.325 0.000 0.911 160 S CB -0.131 63.217 63.200 0.247 0.000 0.780 160 S HN 0.161 nan 8.310 nan 0.000 0.514 161 c N 2.874 121.761 118.600 0.478 0.000 2.492 161 c HA 0.575 5.145 4.570 0.000 0.000 0.284 161 c C -0.231 174.238 174.090 0.631 0.000 1.082 161 c CA -1.169 55.467 56.329 0.513 0.000 1.555 161 c CB -1.499 41.195 42.510 0.307 0.000 1.798 161 c HN 0.604 nan 8.230 nan 0.000 0.413 162 L N 5.237 126.797 121.223 0.561 0.000 2.331 162 L HA 0.285 4.625 4.340 0.000 0.000 0.278 162 L C 1.574 178.706 176.870 0.437 0.000 1.106 162 L CA 0.028 55.124 54.840 0.426 0.000 0.824 162 L CB 0.944 43.200 42.059 0.329 0.000 1.142 162 L HN 0.649 nan 8.230 nan 0.000 0.443 163 E N 0.998 121.350 120.200 0.253 0.000 2.233 163 E HA -0.216 4.134 4.350 0.000 0.000 0.199 163 E C -0.125 176.680 176.600 0.343 0.000 1.004 163 E CA 1.260 57.805 56.400 0.241 0.000 0.819 163 E CB 0.095 29.812 29.700 0.029 0.000 0.738 163 E HN 0.527 nan 8.360 nan 0.000 0.478 164 D N -1.724 118.855 120.400 0.298 0.000 2.753 164 D HA 0.128 4.768 4.640 0.000 0.000 0.224 164 D C -1.431 174.866 176.300 -0.006 0.000 1.213 164 D CA -0.797 53.331 54.000 0.213 0.000 0.833 164 D CB 0.998 41.845 40.800 0.078 0.000 1.607 164 D HN -0.141 nan 8.370 nan 0.000 0.463 165 F N 2.854 122.408 119.950 -0.660 0.000 2.506 165 F HA 0.467 4.994 4.527 0.000 0.000 0.351 165 F C -0.152 175.349 175.800 -0.498 0.000 1.136 165 F CA 0.362 57.807 58.000 -0.924 0.000 1.298 165 F CB 0.410 38.609 39.000 -1.336 0.000 1.145 165 F HN 0.207 nan 8.300 nan 0.000 0.593 166 R N 4.472 124.065 120.500 -1.511 0.000 2.508 166 R HA 0.429 4.769 4.340 0.000 0.000 0.283 166 R C 0.354 176.068 176.300 -0.977 0.000 1.120 166 R CA -0.257 55.254 56.100 -0.981 0.000 0.958 166 R CB 1.587 31.691 30.300 -0.328 0.000 1.215 166 R HN 0.801 nan 8.270 nan 0.000 0.427 167 A N 1.684 124.023 122.820 -0.802 0.000 1.908 167 A HA -0.085 4.235 4.320 0.000 0.000 0.218 167 A C 0.718 178.312 177.584 0.018 0.000 1.181 167 A CA 1.495 53.381 52.037 -0.251 0.000 0.627 167 A CB 0.076 19.042 19.000 -0.057 0.000 0.818 167 A HN 0.567 nan 8.150 nan 0.000 0.445 168 T N 0.316 114.854 114.554 -0.026 0.000 3.226 168 T HA 0.392 4.742 4.350 0.000 0.000 0.378 168 T C -2.413 172.347 174.700 0.099 0.000 1.380 168 T CA -0.734 61.393 62.100 0.046 0.000 1.396 168 T CB 1.693 70.568 68.868 0.012 0.000 1.044 168 T HN 0.287 nan 8.240 nan 0.000 0.586 169 P HA 0.159 nan 4.420 nan 0.000 0.253 169 P C -0.247 177.232 177.300 0.298 0.000 1.260 169 P CA -0.006 63.188 63.100 0.156 0.000 0.800 169 P CB -0.267 31.422 31.700 -0.017 0.000 1.162 170 F N -1.231 118.803 119.950 0.141 0.000 2.613 170 F HA 0.713 5.240 4.527 0.000 0.000 0.314 170 F C -1.193 174.587 175.800 -0.033 0.000 1.075 170 F CA -2.291 55.772 58.000 0.105 0.000 0.945 170 F CB 0.927 39.988 39.000 0.101 0.000 1.310 170 F HN -0.298 nan 8.300 nan 0.000 0.467 171 I N 1.079 121.649 120.570 0.001 0.000 2.785 171 I HA 0.438 4.608 4.170 0.000 0.000 0.302 171 I C -1.282 174.840 176.117 0.008 0.000 1.069 171 I CA -0.714 60.346 61.300 -0.400 0.000 1.045 171 I CB 2.154 39.855 38.000 -0.498 0.000 1.236 171 I HN 0.948 nan 8.210 nan 0.000 0.429 172 E N 6.076 126.199 120.200 -0.129 0.000 2.156 172 E HA 0.369 4.719 4.350 0.000 0.000 0.279 172 E C -1.734 174.800 176.600 -0.110 0.000 0.965 172 E CA -0.640 55.630 56.400 -0.218 0.000 0.789 172 E CB 1.173 30.852 29.700 -0.035 0.000 1.098 172 E HN 0.631 nan 8.360 nan 0.000 0.397 173 c N 4.738 123.274 118.600 -0.108 0.000 2.298 173 c HA 0.342 4.912 4.570 0.000 0.000 0.323 173 c C 0.275 174.339 174.090 -0.044 0.000 1.284 173 c CA -1.009 55.336 56.329 0.027 0.000 1.577 173 c CB 0.065 42.699 42.510 0.207 0.000 2.249 173 c HN 0.717 nan 8.230 nan 0.000 0.497 174 N N 2.505 121.198 118.700 -0.012 0.000 3.243 174 N HA 0.139 4.879 4.740 0.000 0.000 0.310 174 N C 1.305 176.778 175.510 -0.062 0.000 1.313 174 N CA 0.753 53.785 53.050 -0.031 0.000 1.204 174 N CB 0.329 38.825 38.487 0.016 0.000 1.483 174 N HN 1.064 nan 8.380 nan 0.000 0.553 175 G N 2.345 111.090 108.800 -0.093 0.000 2.690 175 G HA2 -0.487 3.473 3.960 0.000 0.000 0.362 175 G HA3 -0.487 3.473 3.960 0.000 0.000 0.362 175 G C 1.205 175.998 174.900 -0.177 0.000 1.132 175 G CA 1.312 46.312 45.100 -0.167 0.000 0.922 175 G HN 0.526 nan 8.290 nan 0.000 0.595 176 A N -0.753 121.956 122.820 -0.185 0.000 2.070 176 A HA 0.117 4.437 4.320 0.000 0.000 0.220 176 A C 2.358 179.876 177.584 -0.108 0.000 1.159 176 A CA 2.346 54.278 52.037 -0.175 0.000 0.656 176 A CB -0.347 18.553 19.000 -0.167 0.000 0.800 176 A HN 0.541 nan 8.150 nan 0.000 0.453 177 R N -0.980 119.472 120.500 -0.080 0.000 2.115 177 R HA 0.060 4.400 4.340 0.000 0.000 0.230 177 R C 1.486 177.760 176.300 -0.042 0.000 1.111 177 R CA 1.090 57.159 56.100 -0.051 0.000 0.976 177 R CB -0.550 29.730 30.300 -0.033 0.000 0.870 177 R HN 0.845 nan 8.270 nan 0.000 0.445 178 G N -0.319 108.454 108.800 -0.044 0.000 2.147 178 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 178 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 178 G C 0.047 174.946 174.900 -0.003 0.000 1.005 178 G CA 0.713 45.800 45.100 -0.022 0.000 0.713 178 G HN 0.575 nan 8.290 nan 0.000 0.515 179 T N -2.908 111.643 114.554 -0.006 0.000 2.916 179 T HA 0.741 5.091 4.350 0.000 0.000 0.292 179 T C -0.043 174.660 174.700 0.006 0.000 1.055 179 T CA -0.272 61.822 62.100 -0.010 0.000 1.009 179 T CB 2.868 71.718 68.868 -0.030 0.000 1.118 179 T HN 0.769 nan 8.240 nan 0.000 0.497 180 c N 1.168 119.755 118.600 -0.020 0.000 2.889 180 c HA 0.988 5.558 4.570 0.000 0.000 0.307 180 c C -0.606 173.452 174.090 -0.053 0.000 1.251 180 c CA -0.478 55.835 56.329 -0.025 0.000 1.593 180 c CB 1.174 43.660 42.510 -0.040 0.000 2.104 180 c HN 1.224 nan 8.230 nan 0.000 0.476 181 H N -1.096 117.819 119.070 -0.259 0.000 2.950 181 H HA 0.454 5.010 4.556 0.000 0.000 0.307 181 H C -2.140 172.901 175.328 -0.479 0.000 1.403 181 H CA -0.588 55.221 56.048 -0.399 0.000 1.145 181 H CB 0.721 30.162 29.762 -0.535 0.000 1.844 181 H HN 0.613 nan 8.280 nan 0.000 0.515 182 Y N 2.116 121.812 120.300 -1.006 0.000 2.342 182 Y HA 0.361 4.911 4.550 0.000 0.000 0.338 182 Y C -0.679 174.675 175.900 -0.909 0.000 0.965 182 Y CA -0.238 57.431 58.100 -0.718 0.000 1.159 182 Y CB 0.630 38.783 38.460 -0.512 0.000 1.157 182 Y HN 0.397 nan 8.280 nan 0.000 0.486 183 Y N 0.377 120.581 120.300 -0.160 0.000 2.419 183 Y HA 0.452 5.002 4.550 0.000 0.000 0.328 183 Y C 1.179 177.032 175.900 -0.078 0.000 1.162 183 Y CA -0.673 57.369 58.100 -0.096 0.000 1.174 183 Y CB 1.597 40.054 38.460 -0.005 0.000 1.228 183 Y HN 0.705 nan 8.280 nan 0.000 0.473 184 A N 1.325 124.201 122.820 0.094 0.000 2.125 184 A HA -0.215 4.105 4.320 0.000 0.000 0.219 184 A C 1.488 179.018 177.584 -0.089 0.000 1.156 184 A CA 1.732 53.769 52.037 -0.001 0.000 0.671 184 A CB -0.778 18.231 19.000 0.016 0.000 0.794 184 A HN 0.830 nan 8.150 nan 0.000 0.459 185 N N -0.155 118.513 118.700 -0.054 0.000 2.370 185 N HA 0.013 4.753 4.740 0.000 0.000 0.198 185 N C -0.170 175.190 175.510 -0.250 0.000 1.156 185 N CA 0.113 53.046 53.050 -0.195 0.000 0.839 185 N CB -0.275 38.183 38.487 -0.048 0.000 0.989 185 N HN 0.330 nan 8.380 nan 0.000 0.468 186 K N 0.715 121.037 120.400 -0.131 0.000 2.349 186 K HA 0.148 4.468 4.320 0.000 0.000 0.288 186 K C -0.935 175.666 176.600 0.002 0.000 1.058 186 K CA 0.036 56.329 56.287 0.010 0.000 0.953 186 K CB 0.500 32.929 32.500 -0.118 0.000 0.997 186 K HN 0.198 nan 8.250 nan 0.000 0.477 187 Y N 0.302 120.824 120.300 0.369 0.000 2.446 187 Y HA 0.197 4.747 4.550 0.000 0.000 0.345 187 Y C 0.248 176.407 175.900 0.431 0.000 0.984 187 Y CA -1.043 57.209 58.100 0.253 0.000 1.058 187 Y CB 2.274 40.805 38.460 0.118 0.000 1.220 187 Y HN 0.573 nan 8.280 nan 0.000 0.455 188 S N 2.042 118.035 115.700 0.490 0.000 2.513 188 S HA 0.743 5.213 4.470 0.000 0.000 0.299 188 S C -1.371 173.395 174.600 0.277 0.000 1.087 188 S CA -0.678 57.881 58.200 0.597 0.000 1.012 188 S CB 1.145 64.809 63.200 0.773 0.000 1.044 188 S HN 0.385 nan 8.310 nan 0.000 0.485 189 F N 1.110 121.153 119.950 0.156 0.000 2.495 189 F HA 0.741 5.268 4.527 0.000 0.000 0.327 189 F C -0.800 174.934 175.800 -0.111 0.000 1.103 189 F CA -0.671 57.393 58.000 0.107 0.000 0.949 189 F CB 1.536 40.519 39.000 -0.028 0.000 1.142 189 F HN 0.652 nan 8.300 nan 0.000 0.457 190 W N 3.062 124.578 121.300 0.360 0.000 3.032 190 W HA 0.673 5.333 4.660 0.000 0.000 0.335 190 W C -1.197 175.444 176.519 0.203 0.000 1.154 190 W CA -0.902 56.637 57.345 0.324 0.000 1.204 190 W CB 0.986 30.679 29.460 0.388 0.000 1.416 190 W HN 0.212 nan 8.180 nan 0.000 0.521 191 L N 2.499 123.942 121.223 0.367 0.000 2.461 191 L HA 0.309 4.649 4.340 0.000 0.000 0.272 191 L C 1.088 178.103 176.870 0.241 0.000 1.197 191 L CA 0.131 55.098 54.840 0.212 0.000 0.836 191 L CB 0.398 42.526 42.059 0.115 0.000 1.105 191 L HN 0.559 nan 8.230 nan 0.000 0.477 192 T N -1.773 112.875 114.554 0.158 0.000 2.927 192 T HA 0.429 4.779 4.350 0.000 0.000 0.281 192 T C 0.081 174.836 174.700 0.092 0.000 0.998 192 T CA -0.843 61.337 62.100 0.133 0.000 1.019 192 T CB 1.456 70.385 68.868 0.103 0.000 1.061 192 T HN 0.647 nan 8.240 nan 0.000 0.518 193 T N -0.310 114.286 114.554 0.069 0.000 2.856 193 T HA 0.620 4.970 4.350 0.000 0.000 0.292 193 T C -0.170 174.534 174.700 0.006 0.000 0.980 193 T CA -0.867 61.247 62.100 0.024 0.000 1.091 193 T CB -0.015 68.843 68.868 -0.018 0.000 0.936 193 T HN 0.611 nan 8.240 nan 0.000 0.503 194 I N 4.584 125.151 120.570 -0.005 0.000 2.410 194 I HA 0.280 4.450 4.170 0.000 0.000 0.286 194 I C -1.726 174.380 176.117 -0.018 0.000 1.009 194 I CA -2.757 58.535 61.300 -0.012 0.000 1.111 194 I CB 2.505 40.495 38.000 -0.018 0.000 1.262 194 I HN 0.458 nan 8.210 nan 0.000 0.443 195 P HA -0.113 nan 4.420 nan 0.000 0.215 195 P C -0.055 177.240 177.300 -0.008 0.000 1.153 195 P CA 1.108 64.196 63.100 -0.020 0.000 0.853 195 P CB 0.185 31.874 31.700 -0.019 0.000 0.788 196 E N -0.467 119.734 120.200 0.002 0.000 2.438 196 E HA -0.072 4.278 4.350 0.000 0.000 0.261 196 E C 1.449 178.060 176.600 0.018 0.000 1.103 196 E CA 0.123 56.534 56.400 0.019 0.000 0.959 196 E CB -0.012 29.711 29.700 0.039 0.000 0.958 196 E HN 0.005 nan 8.360 nan 0.000 0.447 197 Q N 0.833 120.650 119.800 0.028 0.000 2.084 197 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 197 Q C 1.030 177.049 176.000 0.031 0.000 0.978 197 Q CA 2.162 57.978 55.803 0.022 0.000 0.844 197 Q CB 0.082 28.833 28.738 0.022 0.000 0.898 197 Q HN 0.630 nan 8.270 nan 0.000 0.426 198 S N -3.392 112.347 115.700 0.065 0.000 2.389 198 S HA 0.167 4.637 4.470 0.000 0.000 0.261 198 S C -0.254 174.432 174.600 0.143 0.000 0.992 198 S CA -0.657 57.592 58.200 0.081 0.000 1.497 198 S CB -0.092 63.157 63.200 0.081 0.000 1.217 198 S HN 0.104 nan 8.310 nan 0.000 0.633 199 F N 2.764 122.710 119.950 -0.007 0.000 2.536 199 F HA 0.646 5.173 4.527 0.000 0.000 0.322 199 F C -0.698 175.101 175.800 -0.003 0.000 1.144 199 F CA -0.327 57.670 58.000 -0.005 0.000 0.924 199 F CB 2.056 41.052 39.000 -0.006 0.000 1.181 199 F HN 0.230 nan 8.300 nan 0.000 0.438 200 Q N 4.513 124.075 119.800 -0.397 0.000 2.464 200 Q HA 0.360 4.700 4.340 0.000 0.000 0.256 200 Q C 0.097 175.880 176.000 -0.362 0.000 1.020 200 Q CA -0.280 55.388 55.803 -0.226 0.000 0.716 200 Q CB 1.433 30.088 28.738 -0.138 0.000 1.230 200 Q HN 0.964 nan 8.270 nan 0.000 0.494 201 G N 1.969 110.659 108.800 -0.183 0.000 2.880 201 G HA2 0.034 3.994 3.960 0.000 0.000 0.209 201 G HA3 0.034 3.994 3.960 0.000 0.000 0.209 201 G C 0.177 175.061 174.900 -0.027 0.000 1.157 201 G CA 0.319 45.362 45.100 -0.094 0.000 0.779 201 G HN 0.514 nan 8.290 nan 0.000 0.539 202 T N 2.219 116.763 114.554 -0.017 0.000 3.133 202 T HA 0.397 4.747 4.350 0.000 0.000 0.368 202 T C -2.682 172.012 174.700 -0.010 0.000 1.190 202 T CA -0.867 61.230 62.100 -0.004 0.000 1.282 202 T CB 2.018 70.897 68.868 0.017 0.000 1.042 202 T HN -0.073 nan 8.240 nan 0.000 0.536 203 P HA 0.244 nan 4.420 nan 0.000 0.266 203 P C -0.493 176.807 177.300 -0.000 0.000 1.195 203 P CA -0.183 62.910 63.100 -0.012 0.000 0.768 203 P CB 0.453 32.144 31.700 -0.015 0.000 0.838 204 S N 1.666 117.370 115.700 0.007 0.000 2.461 204 S HA 0.529 4.999 4.470 0.000 0.000 0.322 204 S C 0.199 174.804 174.600 0.009 0.000 1.063 204 S CA -0.643 57.564 58.200 0.011 0.000 1.120 204 S CB 0.685 63.895 63.200 0.017 0.000 0.968 204 S HN 0.652 nan 8.310 nan 0.000 0.467 205 A N 3.005 125.826 122.820 0.002 0.000 2.555 205 A HA 0.402 4.722 4.320 0.000 0.000 0.233 205 A C 0.292 177.868 177.584 -0.012 0.000 1.060 205 A CA 0.310 52.344 52.037 -0.005 0.000 0.759 205 A CB 0.125 19.122 19.000 -0.005 0.000 0.995 205 A HN 0.714 nan 8.150 nan 0.000 0.506 206 D N -1.210 119.173 120.400 -0.029 0.000 2.685 206 D HA 0.487 5.127 4.640 0.000 0.000 0.236 206 D C -1.350 174.903 176.300 -0.078 0.000 1.233 206 D CA -0.087 53.882 54.000 -0.053 0.000 0.760 206 D CB 1.530 42.290 40.800 -0.067 0.000 1.410 206 D HN 0.392 nan 8.370 nan 0.000 0.439 207 T N 2.075 116.580 114.554 -0.082 0.000 2.786 207 T HA 0.603 4.953 4.350 0.000 0.000 0.283 207 T C -0.397 174.232 174.700 -0.118 0.000 0.992 207 T CA -0.510 61.540 62.100 -0.083 0.000 0.954 207 T CB 0.549 69.389 68.868 -0.047 0.000 0.934 207 T HN 0.165 nan 8.240 nan 0.000 0.440 208 L N 3.460 124.594 121.223 -0.149 0.000 2.322 208 L HA 0.591 4.931 4.340 0.000 0.000 0.281 208 L C 0.262 177.065 176.870 -0.110 0.000 1.014 208 L CA -1.010 53.721 54.840 -0.183 0.000 0.815 208 L CB 1.448 43.319 42.059 -0.314 0.000 1.247 208 L HN 0.368 nan 8.230 nan 0.000 0.421 209 K N 1.499 121.848 120.400 -0.085 0.000 2.168 209 K HA 0.705 5.025 4.320 0.000 0.000 0.239 209 K C -0.100 176.472 176.600 -0.048 0.000 0.999 209 K CA -0.877 55.381 56.287 -0.049 0.000 0.900 209 K CB 1.497 33.977 32.500 -0.033 0.000 1.111 209 K HN 0.664 nan 8.250 nan 0.000 0.452 210 A N 0.559 123.364 122.820 -0.025 0.000 2.584 210 A HA 0.298 4.618 4.320 0.000 0.000 0.239 210 A C 1.206 178.775 177.584 -0.026 0.000 1.043 210 A CA 1.279 53.306 52.037 -0.017 0.000 0.756 210 A CB -1.101 17.896 19.000 -0.006 0.000 0.963 210 A HN 0.923 nan 8.150 nan 0.000 0.511 211 G N 0.735 109.516 108.800 -0.031 0.000 2.284 211 G HA2 -0.184 3.776 3.960 0.000 0.000 0.230 211 G HA3 -0.184 3.776 3.960 0.000 0.000 0.230 211 G C 0.332 175.217 174.900 -0.024 0.000 1.021 211 G CA 0.257 45.343 45.100 -0.024 0.000 0.619 211 G HN 1.002 nan 8.290 nan 0.000 0.510 212 L N 1.087 122.288 121.223 -0.037 0.000 3.066 212 L HA 0.542 4.882 4.340 0.000 0.000 0.265 212 L C 1.963 178.810 176.870 -0.038 0.000 1.232 212 L CA 0.123 54.957 54.840 -0.009 0.000 1.031 212 L CB -0.522 41.528 42.059 -0.015 0.000 1.379 212 L HN 0.399 nan 8.230 nan 0.000 0.563 213 I N -0.626 119.868 120.570 -0.126 0.000 2.681 213 I HA -0.036 4.134 4.170 0.000 0.000 0.247 213 I C 2.372 178.331 176.117 -0.264 0.000 1.091 213 I CA 0.241 61.375 61.300 -0.276 0.000 1.442 213 I CB 0.019 37.705 38.000 -0.523 0.000 1.219 213 I HN 0.180 nan 8.210 nan 0.000 0.451 214 R N 0.928 121.240 120.500 -0.314 0.000 2.133 214 R HA -0.196 4.144 4.340 0.000 0.000 0.247 214 R C 2.250 178.567 176.300 0.027 0.000 1.151 214 R CA 2.174 58.159 56.100 -0.192 0.000 0.971 214 R CB -0.860 29.383 30.300 -0.094 0.000 0.866 214 R HN 0.532 nan 8.270 nan 0.000 0.447 215 T N -2.552 112.014 114.554 0.020 0.000 2.977 215 T HA -0.115 4.235 4.350 0.000 0.000 0.271 215 T C 1.042 175.639 174.700 -0.173 0.000 1.105 215 T CA 1.277 63.341 62.100 -0.060 0.000 1.116 215 T CB -0.213 68.579 68.868 -0.125 0.000 0.878 215 T HN 0.394 nan 8.240 nan 0.000 0.509 216 H N -0.123 118.908 119.070 -0.065 0.000 2.586 216 H HA 0.498 5.054 4.556 0.000 0.000 0.273 216 H C 0.122 175.435 175.328 -0.024 0.000 0.997 216 H CA -0.401 55.616 56.048 -0.052 0.000 1.177 216 H CB 0.069 29.783 29.762 -0.080 0.000 1.471 216 H HN 0.394 nan 8.280 nan 0.000 0.538 217 I N 0.618 121.240 120.570 0.086 0.000 2.354 217 I HA 0.108 4.278 4.170 0.000 0.000 0.292 217 I C 0.351 176.602 176.117 0.224 0.000 0.989 217 I CA -0.823 60.574 61.300 0.161 0.000 1.188 217 I CB 1.565 39.619 38.000 0.091 0.000 1.342 217 I HN 0.043 nan 8.210 nan 0.000 0.457 218 S N 6.097 121.933 115.700 0.227 0.000 2.558 218 S HA 0.127 4.597 4.470 0.000 0.000 0.291 218 S C 0.208 174.907 174.600 0.166 0.000 1.306 218 S CA -0.239 58.069 58.200 0.180 0.000 1.056 218 S CB 0.210 63.532 63.200 0.202 0.000 0.836 218 S HN 0.388 nan 8.310 nan 0.000 0.504 219 R N 1.999 122.522 120.500 0.038 0.000 2.573 219 R HA 0.666 5.006 4.340 0.000 0.000 0.272 219 R C 0.044 176.349 176.300 0.008 0.000 1.009 219 R CA -0.610 55.441 56.100 -0.082 0.000 1.059 219 R CB 0.330 30.531 30.300 -0.165 0.000 1.112 219 R HN 0.885 nan 8.270 nan 0.000 0.517 220 c N -1.146 117.432 118.600 -0.037 0.000 3.291 220 c HA 0.758 5.328 4.570 0.000 0.000 0.316 220 c C -0.962 173.055 174.090 -0.123 0.000 1.391 220 c CA -0.876 55.377 56.329 -0.128 0.000 1.394 220 c CB 1.925 44.323 42.510 -0.186 0.000 1.744 220 c HN 0.820 nan 8.230 nan 0.000 0.461 221 Q N 0.544 120.216 119.800 -0.213 0.000 2.309 221 Q HA 0.679 5.019 4.340 0.000 0.000 0.273 221 Q C -1.999 173.800 176.000 -0.336 0.000 1.040 221 Q CA -0.421 55.257 55.803 -0.208 0.000 0.834 221 Q CB 2.409 31.070 28.738 -0.129 0.000 1.345 221 Q HN 0.809 nan 8.270 nan 0.000 0.414 222 V N 3.126 122.722 119.914 -0.530 0.000 2.394 222 V HA 0.552 4.672 4.120 0.000 0.000 0.282 222 V C -0.458 175.393 176.094 -0.404 0.000 1.031 222 V CA -0.359 61.559 62.300 -0.637 0.000 0.881 222 V CB 1.104 32.091 31.823 -1.393 0.000 0.982 222 V HN 0.894 nan 8.190 nan 0.000 0.451 223 c N 5.420 123.894 118.600 -0.210 0.000 2.707 223 c HA 0.763 5.333 4.570 0.000 0.000 0.313 223 c C -0.103 174.081 174.090 0.157 0.000 1.209 223 c CA -0.904 55.424 56.329 -0.002 0.000 1.635 223 c CB 1.520 44.075 42.510 0.075 0.000 2.206 223 c HN 0.930 nan 8.230 nan 0.000 0.485 224 M N 2.162 121.844 119.600 0.137 0.000 2.395 224 M HA 0.413 4.893 4.480 0.000 0.000 0.307 224 M C -0.377 175.771 176.300 -0.252 0.000 1.091 224 M CA -0.335 54.943 55.300 -0.037 0.000 0.919 224 M CB 1.209 33.748 32.600 -0.100 0.000 1.662 224 M HN 0.788 nan 8.290 nan 0.000 0.440 225 K N 4.563 124.439 120.400 -0.874 0.000 2.484 225 K HA 0.114 4.434 4.320 0.000 0.000 0.280 225 K C -0.804 175.433 176.600 -0.606 0.000 1.013 225 K CA 1.054 56.549 56.287 -1.320 0.000 1.029 225 K CB 0.142 31.754 32.500 -1.480 0.000 0.902 225 K HN 0.967 nan 8.250 nan 0.000 0.481 226 N N 0.000 118.415 118.700 -0.476 0.000 1.763 226 N HA 0.000 4.740 4.740 0.000 0.000 0.220 226 N CA 0.000 52.911 53.050 -0.232 0.000 0.885 226 N CB 0.000 38.372 38.487 -0.192 0.000 1.341 226 N HN 0.000 nan 8.380 nan 0.000 0.667