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 1cgh_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGRESRPH SRPYMAYLQI PAGQSRcGGF LVREDFVLTA AHcWGSXNIN DATA SEQUENCE VTLGAHNIQR RENTQQHITA RRAIRHPQYN QRTIQNDIML LQLSRRVRRN DATA SEQUENCE RNVNPVALPR AQEGLRPGTL cTVAGWGRVS MRRXXGTDTL REVQLRVQRD DATA SEQUENCE RQcLRIFGSY DPRRQIcVDR REKAAFKGDS GGPLLcNNVX XXXAHGIVSY DATA SEQUENCE GKSSGVXXPP EVFTRVSSFL PWIRTTMRS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.172 176.117 0.091 0.000 1.063 16 I CA 0.000 61.369 61.300 0.115 0.000 1.566 16 I CB 0.000 38.029 38.000 0.048 0.000 1.214 17 I N 4.809 125.415 120.570 0.061 0.000 2.359 17 I HA 0.250 nan 4.170 nan 0.000 0.294 17 I C 0.483 176.595 176.117 -0.009 0.000 0.987 17 I CA -0.985 60.310 61.300 -0.007 0.000 1.225 17 I CB 1.501 39.431 38.000 -0.117 0.000 1.366 17 I HN 0.767 9.023 8.210 0.078 0.000 0.466 18 G N 5.689 114.482 108.800 -0.012 0.000 2.153 18 G HA2 -0.379 nan 3.960 nan 0.000 0.252 18 G HA3 -0.379 nan 3.960 nan 0.000 0.252 18 G C -0.465 174.433 174.900 -0.004 0.000 0.994 18 G CA 0.147 45.240 45.100 -0.011 0.000 0.698 18 G HN 0.727 9.010 8.290 -0.011 0.000 0.521 19 G N -1.008 107.792 108.800 0.001 0.000 2.782 19 G HA2 0.607 nan 3.960 nan 0.000 0.201 19 G HA3 0.607 nan 3.960 nan 0.000 0.201 19 G C -1.675 173.222 174.900 -0.006 0.000 1.374 19 G CA -1.084 44.014 45.100 -0.003 0.000 1.039 19 G HN -0.446 7.815 8.290 0.005 0.032 0.576 20 R N -3.733 116.760 120.500 -0.012 0.000 2.799 20 R HA 0.363 nan 4.340 nan 0.000 0.270 20 R C -2.529 173.760 176.300 -0.019 0.000 1.010 20 R CA -1.703 54.390 56.100 -0.011 0.000 0.916 20 R CB 2.803 33.098 30.300 -0.009 0.000 1.228 20 R HN 0.448 8.708 8.270 -0.016 0.000 0.469 21 E N 1.185 121.381 120.200 -0.007 0.000 2.360 21 E HA -0.046 nan 4.350 nan 0.000 0.269 21 E C -0.861 175.748 176.600 0.014 0.000 1.022 21 E CA -0.127 56.275 56.400 0.004 0.000 0.887 21 E CB 0.579 30.306 29.700 0.045 0.000 0.990 21 E HN 0.301 8.661 8.360 0.001 0.000 0.426 22 S N 5.083 120.797 115.700 0.023 0.000 2.585 22 S HA -0.070 nan 4.470 nan 0.000 0.273 22 S C -0.901 173.696 174.600 -0.004 0.000 1.339 22 S CA 0.771 58.974 58.200 0.006 0.000 1.028 22 S CB 0.948 64.128 63.200 -0.034 0.000 0.906 22 S HN 0.471 8.667 8.310 -0.001 0.114 0.528 23 R N 3.468 123.929 120.500 -0.065 0.000 2.522 23 R HA 0.085 nan 4.340 nan 0.000 0.284 23 R C -1.856 174.295 176.300 -0.247 0.000 1.032 23 R CA -1.526 54.497 56.100 -0.128 0.000 1.049 23 R CB 0.266 30.519 30.300 -0.079 0.000 0.956 23 R HN 0.193 8.434 8.270 -0.048 0.000 0.422 24 P HA -0.198 nan 4.420 nan 0.000 0.262 24 P C -1.085 175.976 177.300 -0.399 0.000 1.182 24 P CA 1.278 63.902 63.100 -0.793 0.000 0.761 24 P CB -0.101 31.137 31.700 -0.771 0.000 0.795 25 H N -0.604 118.431 119.070 -0.059 0.000 2.958 25 H HA -0.320 nan 4.556 nan 0.000 0.274 25 H C 0.160 175.455 175.328 -0.055 0.000 1.184 25 H CA 1.143 57.175 56.048 -0.027 0.000 1.143 25 H CB -2.220 27.528 29.762 -0.023 0.000 1.297 25 H HN 0.683 8.597 8.280 -0.609 0.000 0.356 26 S N -1.668 114.006 115.700 -0.043 0.000 2.562 26 S HA -0.147 nan 4.470 nan 0.000 0.221 26 S C 0.145 174.692 174.600 -0.088 0.000 0.975 26 S CA 1.330 59.507 58.200 -0.039 0.000 0.918 26 S CB 1.019 64.195 63.200 -0.040 0.000 0.772 26 S HN -0.191 8.023 8.310 -0.097 0.038 0.531 27 R N 0.250 120.623 120.500 -0.211 0.000 2.644 27 R HA 0.434 nan 4.340 nan 0.000 0.271 27 R C -1.835 174.027 176.300 -0.729 0.000 1.687 27 R CA -2.985 52.753 56.100 -0.604 0.000 1.655 27 R CB 0.094 30.107 30.300 -0.477 0.000 1.285 27 R HN -0.099 8.022 8.270 -0.163 0.051 0.643 28 P HA -0.138 nan 4.420 nan 0.000 0.226 28 P C -0.365 176.881 177.300 -0.091 0.000 1.146 28 P CA 1.857 64.865 63.100 -0.153 0.000 0.773 28 P CB -0.133 31.564 31.700 -0.004 0.000 0.772 29 Y N -5.475 114.916 120.300 0.153 0.000 2.523 29 Y HA 0.174 nan 4.550 nan 0.000 0.279 29 Y C -0.617 175.432 175.900 0.249 0.000 1.139 29 Y CA -2.827 55.386 58.100 0.189 0.000 1.296 29 Y CB -1.066 37.510 38.460 0.194 0.000 1.045 29 Y HN -0.573 6.825 8.280 -1.346 0.075 0.538 30 M N 0.954 120.594 119.600 0.066 0.000 2.248 30 M HA -0.126 nan 4.480 nan 0.000 0.345 30 M C -1.122 175.425 176.300 0.413 0.000 1.243 30 M CA -0.541 54.946 55.300 0.312 0.000 1.090 30 M CB -1.225 31.489 32.600 0.189 0.000 1.683 30 M HN -0.551 7.495 8.290 -0.337 0.042 0.450 31 A N 2.742 125.836 122.820 0.457 0.000 2.386 31 A HA 0.590 nan 4.320 nan 0.000 0.311 31 A C -2.613 175.173 177.584 0.337 0.000 1.068 31 A CA -1.625 50.605 52.037 0.323 0.000 0.743 31 A CB 3.437 22.560 19.000 0.204 0.000 1.258 31 A HN 0.510 8.872 8.150 0.495 0.085 0.429 32 Y N 2.824 123.084 120.300 -0.068 0.000 2.331 32 Y HA 0.526 nan 4.550 nan 0.000 0.338 32 Y C -2.406 173.418 175.900 -0.126 0.000 0.992 32 Y CA -1.894 56.058 58.100 -0.247 0.000 1.121 32 Y CB 2.378 40.401 38.460 -0.728 0.000 1.184 32 Y HN 0.334 8.687 8.280 0.121 0.000 0.469 33 L N 6.849 127.754 121.223 -0.531 0.000 2.296 33 L HA 0.423 nan 4.340 nan 0.000 0.286 33 L C -1.156 175.389 176.870 -0.542 0.000 1.023 33 L CA -1.170 53.433 54.840 -0.395 0.000 0.812 33 L CB 0.932 42.844 42.059 -0.245 0.000 1.223 33 L HN 0.839 8.700 8.230 -0.615 0.000 0.421 34 Q N 3.013 122.611 119.800 -0.336 0.000 2.368 34 Q HA 0.414 nan 4.340 nan 0.000 0.256 34 Q C -0.005 175.874 176.000 -0.202 0.000 0.980 34 Q CA -0.308 55.341 55.803 -0.258 0.000 0.887 34 Q CB 1.017 29.671 28.738 -0.141 0.000 1.221 34 Q HN 0.797 8.929 8.270 -0.230 0.000 0.458 35 I N 4.834 125.285 120.570 -0.199 0.000 3.904 35 I HA 0.303 nan 4.170 nan 0.000 0.333 35 I C -1.679 174.340 176.117 -0.163 0.000 1.361 35 I CA -1.054 60.131 61.300 -0.192 0.000 1.116 35 I CB -1.349 36.535 38.000 -0.193 0.000 1.028 35 I HN 0.741 8.830 8.210 -0.202 0.000 0.398 36 P HA -0.280 nan 4.420 nan 0.000 0.278 36 P C -0.349 176.923 177.300 -0.047 0.000 1.271 36 P CA 0.754 63.829 63.100 -0.042 0.000 0.860 36 P CB 0.327 32.008 31.700 -0.031 0.000 0.864 37 A N -0.641 122.152 122.820 -0.045 0.000 2.729 37 A HA -0.192 nan 4.320 nan 0.000 0.291 37 A C 0.046 177.611 177.584 -0.032 0.000 1.574 37 A CA 0.650 52.660 52.037 -0.045 0.000 1.194 37 A CB -1.730 17.243 19.000 -0.045 0.000 1.047 37 A HN 0.428 8.552 8.150 -0.043 0.000 0.578 38 G N 3.283 112.060 108.800 -0.038 0.000 2.870 38 G HA2 -0.153 nan 3.960 nan 0.000 0.216 38 G HA3 -0.153 nan 3.960 nan 0.000 0.216 38 G C -0.056 174.824 174.900 -0.034 0.000 0.973 38 G CA -0.051 45.033 45.100 -0.026 0.000 0.807 38 G HN -0.030 8.215 8.290 -0.052 0.013 0.573 39 Q N -0.390 119.382 119.800 -0.047 0.000 2.152 39 Q HA -0.200 nan 4.340 nan 0.000 0.206 39 Q C -0.464 175.508 176.000 -0.047 0.000 0.985 39 Q CA 1.764 57.540 55.803 -0.046 0.000 0.863 39 Q CB 0.607 29.309 28.738 -0.060 0.000 0.904 39 Q HN 0.000 8.238 8.270 -0.054 0.000 0.422 40 S N -4.109 111.551 115.700 -0.066 0.000 2.608 40 S HA 0.012 nan 4.470 nan 0.000 0.285 40 S C -2.790 171.740 174.600 -0.117 0.000 1.108 40 S CA 0.034 58.193 58.200 -0.069 0.000 0.858 40 S CB 0.709 63.873 63.200 -0.058 0.000 1.077 40 S HN -0.192 8.059 8.310 -0.080 0.011 0.450 41 R N 1.076 121.505 120.500 -0.119 0.000 2.725 41 R HA 0.858 nan 4.340 nan 0.000 0.277 41 R C -2.247 173.946 176.300 -0.178 0.000 0.987 41 R CA -1.242 54.724 56.100 -0.224 0.000 0.901 41 R CB 2.101 32.273 30.300 -0.212 0.000 1.207 41 R HN 0.038 8.264 8.270 -0.073 0.000 0.463 42 c N -0.164 118.283 118.600 -0.255 0.000 3.323 42 c HA 0.622 nan 4.570 nan 0.000 0.324 42 c C -1.318 172.726 174.090 -0.076 0.000 1.428 42 c CA -0.837 55.417 56.329 -0.124 0.000 1.368 42 c CB 4.569 46.996 42.510 -0.139 0.000 1.731 42 c HN 0.180 8.158 8.230 -0.420 0.000 0.455 43 G N -1.283 107.563 108.800 0.077 0.000 2.705 43 G HA2 0.806 nan 3.960 nan 0.000 0.299 43 G HA3 0.806 nan 3.960 nan 0.000 0.299 43 G C -2.613 172.394 174.900 0.178 0.000 1.315 43 G CA -1.661 43.577 45.100 0.231 0.000 1.045 43 G HN 0.786 9.114 8.290 0.063 0.000 0.517 44 G N -3.979 104.996 108.800 0.290 0.000 2.495 44 G HA2 0.596 nan 3.960 nan 0.000 0.294 44 G HA3 0.596 nan 3.960 nan 0.000 0.294 44 G C -2.819 172.348 174.900 0.445 0.000 1.397 44 G CA 0.366 45.613 45.100 0.245 0.000 0.790 44 G HN -0.560 7.967 8.290 0.394 0.000 0.486 45 F N -5.751 114.306 119.950 0.179 0.000 2.608 45 F HA 0.765 nan 4.527 nan 0.000 0.309 45 F C -2.409 173.504 175.800 0.189 0.000 1.103 45 F CA -2.388 55.751 58.000 0.233 0.000 0.954 45 F CB 3.123 42.276 39.000 0.254 0.000 1.267 45 F HN 0.518 8.664 8.300 -0.257 0.000 0.444 46 L N 2.576 124.008 121.223 0.348 0.000 2.410 46 L HA 0.285 nan 4.340 nan 0.000 0.273 46 L C -0.489 176.515 176.870 0.223 0.000 1.144 46 L CA 0.245 55.216 54.840 0.219 0.000 0.863 46 L CB 0.657 42.849 42.059 0.222 0.000 1.140 46 L HN 0.590 8.981 8.230 0.463 0.117 0.463 47 V N 1.296 121.288 119.914 0.129 0.000 3.604 47 V HA 0.426 nan 4.120 nan 0.000 0.277 47 V C -0.512 175.643 176.094 0.102 0.000 1.399 47 V CA -1.362 61.006 62.300 0.112 0.000 1.034 47 V CB 0.429 32.273 31.823 0.034 0.000 0.824 47 V HN 0.572 8.825 8.190 0.104 0.000 0.439 48 R N -1.060 119.519 120.500 0.133 0.000 2.733 48 R HA 0.224 nan 4.340 nan 0.000 0.272 48 R C 0.314 176.689 176.300 0.125 0.000 1.029 48 R CA -0.650 55.529 56.100 0.132 0.000 0.888 48 R CB 3.148 33.550 30.300 0.171 0.000 1.251 48 R HN -0.755 7.603 8.270 0.148 0.000 0.464 49 E N 0.369 120.625 120.200 0.093 0.000 2.265 49 E HA -0.264 nan 4.350 nan 0.000 0.196 49 E C -0.529 176.085 176.600 0.022 0.000 0.996 49 E CA 3.430 59.864 56.400 0.056 0.000 0.832 49 E CB -0.108 29.616 29.700 0.039 0.000 0.756 49 E HN 0.553 8.968 8.360 0.092 0.000 0.491 50 D N -5.816 114.597 120.400 0.023 0.000 2.469 50 D HA 0.086 nan 4.640 nan 0.000 0.215 50 D C -1.332 174.782 176.300 -0.311 0.000 1.154 50 D CA -1.272 52.646 54.000 -0.137 0.000 0.832 50 D CB 0.061 40.751 40.800 -0.185 0.000 1.008 50 D HN 0.147 8.523 8.370 0.103 0.056 0.506 51 F N -1.212 118.721 119.950 -0.029 0.000 2.561 51 F HA 0.507 nan 4.527 nan 0.000 0.313 51 F C -2.079 173.685 175.800 -0.059 0.000 1.126 51 F CA -0.462 57.507 58.000 -0.052 0.000 0.918 51 F CB 4.316 43.273 39.000 -0.072 0.000 1.199 51 F HN -0.613 7.664 8.300 0.158 0.117 0.444 52 V N 3.008 122.997 119.914 0.124 0.000 2.555 52 V HA 0.747 nan 4.120 nan 0.000 0.302 52 V C -2.071 173.967 176.094 -0.094 0.000 1.038 52 V CA -1.481 60.818 62.300 -0.002 0.000 0.887 52 V CB 2.841 34.660 31.823 -0.007 0.000 0.991 52 V HN 0.850 9.120 8.190 0.133 0.000 0.434 53 L N 8.134 129.144 121.223 -0.356 0.000 2.309 53 L HA 0.877 nan 4.340 nan 0.000 0.282 53 L C -2.143 174.436 176.870 -0.485 0.000 1.036 53 L CA -1.105 53.453 54.840 -0.469 0.000 0.806 53 L CB 2.901 44.509 42.059 -0.751 0.000 1.220 53 L HN 0.642 8.578 8.230 -0.489 0.000 0.429 54 T N 5.891 120.312 114.554 -0.221 0.000 2.637 54 T HA 0.431 nan 4.350 nan 0.000 0.303 54 T C -2.612 172.027 174.700 -0.102 0.000 1.288 54 T CA -1.374 60.656 62.100 -0.116 0.000 1.040 54 T CB 3.150 71.963 68.868 -0.092 0.000 1.644 54 T HN 0.638 8.791 8.240 -0.146 0.000 0.480 55 A N -0.625 122.104 122.820 -0.150 0.000 2.309 55 A HA 0.517 nan 4.320 nan 0.000 0.298 55 A C 0.525 177.934 177.584 -0.293 0.000 1.165 55 A CA -1.434 50.465 52.037 -0.230 0.000 0.821 55 A CB 0.943 19.729 19.000 -0.356 0.000 1.102 55 A HN 0.327 8.385 8.150 -0.153 0.000 0.500 56 A N 5.486 128.096 122.820 -0.350 0.000 1.972 56 A HA -0.239 nan 4.320 nan 0.000 0.219 56 A C 1.618 178.912 177.584 -0.484 0.000 1.169 56 A CA 3.022 54.758 52.037 -0.502 0.000 0.635 56 A CB -0.581 17.852 19.000 -0.945 0.000 0.810 56 A HN 0.682 8.656 8.150 -0.323 -0.017 0.446 57 H N -3.678 115.159 119.070 -0.389 0.000 2.561 57 H HA -0.119 nan 4.556 nan 0.000 0.278 57 H C 0.540 175.869 175.328 0.001 0.000 1.014 57 H CA 1.873 57.866 56.048 -0.093 0.000 1.211 57 H CB -0.612 29.189 29.762 0.065 0.000 1.365 57 H HN 0.256 8.688 8.280 -0.304 -0.334 0.594 58 c N -0.788 117.654 118.600 -0.263 0.000 2.613 58 c HA 0.044 nan 4.570 nan 0.000 0.273 58 c C -0.213 173.854 174.090 -0.038 0.000 1.304 58 c CA 0.282 56.509 56.329 -0.170 0.000 1.702 58 c CB -1.858 40.501 42.510 -0.251 0.000 1.792 58 c HN -0.297 7.533 8.230 -0.366 0.181 0.588 59 W N 2.168 123.387 121.300 -0.135 0.000 2.231 59 W HA -0.252 nan 4.660 nan 0.000 0.341 59 W C -1.040 175.449 176.519 -0.050 0.000 1.298 59 W CA 2.324 59.617 57.345 -0.088 0.000 1.266 59 W CB 0.770 30.184 29.460 -0.076 0.000 1.172 59 W HN -0.416 7.691 8.180 0.175 0.177 0.568 60 G N 4.438 112.556 108.800 -1.138 0.000 2.692 60 G HA2 0.316 nan 3.960 nan 0.000 0.291 60 G HA3 0.316 nan 3.960 nan 0.000 0.291 60 G C -2.325 171.729 174.900 -1.410 0.000 1.423 60 G CA -0.538 43.926 45.100 -1.060 0.000 0.843 60 G HN -0.303 7.151 8.290 -1.394 0.000 0.486 64 I N 1.666 122.120 120.570 -0.194 0.000 2.478 64 I HA 0.180 nan 4.170 nan 0.000 0.287 64 I C -2.371 173.670 176.117 -0.127 0.000 1.042 64 I CA -0.809 60.384 61.300 -0.179 0.000 1.067 64 I CB 3.350 41.231 38.000 -0.197 0.000 1.233 64 I HN 0.294 8.403 8.210 -0.169 0.000 0.431 65 N N 7.344 125.975 118.700 -0.115 0.000 2.437 65 N HA 0.515 nan 4.740 nan 0.000 0.259 65 N C -1.855 173.623 175.510 -0.053 0.000 0.983 65 N CA -1.427 51.579 53.050 -0.073 0.000 0.937 65 N CB 1.607 40.050 38.487 -0.074 0.000 1.122 65 N HN 0.441 8.740 8.380 -0.135 0.000 0.499 66 V N 7.542 127.446 119.914 -0.018 0.000 2.394 66 V HA 0.531 nan 4.120 nan 0.000 0.282 66 V C -1.157 174.981 176.094 0.073 0.000 1.031 66 V CA -0.917 61.386 62.300 0.005 0.000 0.881 66 V CB 1.035 32.853 31.823 -0.008 0.000 0.982 66 V HN 0.756 8.937 8.190 -0.015 0.000 0.451 67 T N 10.155 124.770 114.554 0.101 0.000 2.772 67 T HA 0.732 nan 4.350 nan 0.000 0.288 67 T C -1.328 173.399 174.700 0.045 0.000 0.994 67 T CA -0.389 61.781 62.100 0.117 0.000 0.951 67 T CB 0.238 69.230 68.868 0.207 0.000 0.933 67 T HN 0.735 9.023 8.240 0.079 0.000 0.447 68 L N 4.815 126.036 121.223 -0.003 0.000 2.334 68 L HA 0.688 nan 4.340 nan 0.000 0.270 68 L C 1.082 177.965 176.870 0.021 0.000 1.018 68 L CA -2.230 52.634 54.840 0.041 0.000 0.811 68 L CB 1.036 43.115 42.059 0.034 0.000 1.271 68 L HN 0.857 9.047 8.230 -0.066 0.000 0.443 69 G N -0.909 107.949 108.800 0.097 0.000 2.148 69 G HA2 -0.477 nan 3.960 nan 0.000 0.254 69 G HA3 -0.477 nan 3.960 nan 0.000 0.254 69 G C -1.575 173.469 174.900 0.239 0.000 0.981 69 G CA 0.409 45.584 45.100 0.124 0.000 0.670 69 G HN 0.646 9.014 8.290 0.130 0.000 0.528 70 A N -1.333 121.631 122.820 0.240 0.000 2.293 70 A HA 0.181 nan 4.320 nan 0.000 0.302 70 A C -1.346 176.466 177.584 0.382 0.000 1.119 70 A CA -0.793 51.401 52.037 0.261 0.000 0.823 70 A CB 1.496 20.511 19.000 0.024 0.000 1.097 70 A HN -0.730 7.508 8.150 0.212 0.039 0.491 71 H N 0.859 120.040 119.070 0.184 0.000 2.143 71 H HA 0.115 nan 4.556 nan 0.000 0.238 71 H C -0.375 175.102 175.328 0.248 0.000 0.914 71 H CA 1.589 57.690 56.048 0.089 0.000 1.154 71 H CB 2.865 32.495 29.762 -0.219 0.000 1.359 71 H HN 0.504 9.458 8.280 0.297 -0.496 0.493 72 N N 0.994 119.747 118.700 0.088 0.000 2.462 72 N HA 0.135 nan 4.740 nan 0.000 0.242 72 N C 1.477 176.942 175.510 -0.075 0.000 1.010 72 N CA -1.177 51.876 53.050 0.006 0.000 0.939 72 N CB 0.271 38.789 38.487 0.052 0.000 1.127 72 N HN -0.309 8.670 8.380 0.198 -0.480 0.509 73 I N 2.623 123.034 120.570 -0.265 0.000 3.444 73 I HA -0.045 nan 4.170 nan 0.000 0.287 73 I C 0.817 176.756 176.117 -0.296 0.000 1.302 73 I CA 1.159 62.166 61.300 -0.487 0.000 1.368 73 I CB -0.712 36.522 38.000 -1.277 0.000 1.048 73 I HN 0.579 8.656 8.210 -0.223 0.000 0.487 74 Q N -2.113 117.588 119.800 -0.166 0.000 2.247 74 Q HA 0.068 nan 4.340 nan 0.000 0.204 74 Q C -0.369 175.600 176.000 -0.051 0.000 0.872 74 Q CA -0.165 55.579 55.803 -0.098 0.000 0.951 74 Q CB 0.490 29.189 28.738 -0.064 0.000 1.099 74 Q HN 0.020 8.485 8.270 -0.132 -0.273 0.501 75 R N -0.473 120.005 120.500 -0.035 0.000 2.750 75 R HA 0.206 nan 4.340 nan 0.000 0.281 75 R C -1.474 174.837 176.300 0.018 0.000 0.972 75 R CA -1.752 54.348 56.100 0.000 0.000 0.912 75 R CB 2.561 32.875 30.300 0.024 0.000 1.187 75 R HN -0.585 7.590 8.270 -0.051 0.064 0.464 76 R N 2.658 123.174 120.500 0.027 0.000 2.325 76 R HA -0.040 nan 4.340 nan 0.000 0.323 76 R C -0.495 175.836 176.300 0.052 0.000 1.177 76 R CA 0.103 56.233 56.100 0.049 0.000 1.018 76 R CB -0.429 29.892 30.300 0.036 0.000 1.070 76 R HN 0.313 8.593 8.270 0.018 0.000 0.495 77 E N 3.622 123.860 120.200 0.063 0.000 2.242 77 E HA 0.139 nan 4.350 nan 0.000 0.275 77 E C 0.805 177.419 176.600 0.023 0.000 1.002 77 E CA -1.052 55.383 56.400 0.058 0.000 0.841 77 E CB 1.650 31.413 29.700 0.105 0.000 1.109 77 E HN -0.255 8.316 8.360 0.076 -0.165 0.394 78 N N 2.351 121.052 118.700 0.003 0.000 2.512 78 N HA -0.203 nan 4.740 nan 0.000 0.183 78 N C 0.353 175.829 175.510 -0.057 0.000 1.073 78 N CA 1.997 55.033 53.050 -0.023 0.000 0.911 78 N CB -0.231 38.242 38.487 -0.023 0.000 0.964 78 N HN 0.515 8.901 8.380 0.010 0.000 0.447 79 T N -6.784 107.722 114.554 -0.080 0.000 3.088 79 T HA 0.073 nan 4.350 nan 0.000 0.259 79 T C 0.569 175.214 174.700 -0.091 0.000 1.122 79 T CA -0.395 61.628 62.100 -0.128 0.000 1.095 79 T CB -0.669 68.026 68.868 -0.288 0.000 0.930 79 T HN -0.157 8.005 8.240 -0.056 0.045 0.508 80 Q N 1.271 121.018 119.800 -0.089 0.000 2.332 80 Q HA -0.028 nan 4.340 nan 0.000 0.263 80 Q C -0.844 174.963 176.000 -0.321 0.000 0.979 80 Q CA 0.520 56.208 55.803 -0.193 0.000 0.885 80 Q CB 0.693 29.301 28.738 -0.215 0.000 1.218 80 Q HN -0.627 7.447 8.270 -0.060 0.160 0.405 81 Q N 4.000 123.582 119.800 -0.362 0.000 2.310 81 Q HA 0.307 nan 4.340 nan 0.000 0.270 81 Q C -1.569 174.197 176.000 -0.390 0.000 1.025 81 Q CA -1.244 54.377 55.803 -0.305 0.000 0.772 81 Q CB 3.189 31.849 28.738 -0.130 0.000 1.253 81 Q HN 0.620 8.610 8.270 -0.286 0.108 0.450 82 H N 4.780 123.842 119.070 -0.014 0.000 2.504 82 H HA 0.684 nan 4.556 nan 0.000 0.322 82 H C -1.241 174.070 175.328 -0.028 0.000 1.055 82 H CA -1.085 54.950 56.048 -0.021 0.000 1.231 82 H CB 1.012 30.759 29.762 -0.025 0.000 1.417 82 H HN 0.485 8.643 8.280 -0.202 0.000 0.472 83 I N 3.613 124.222 120.570 0.065 0.000 2.619 83 I HA 0.396 nan 4.170 nan 0.000 0.292 83 I C -1.152 174.960 176.117 -0.009 0.000 1.100 83 I CA -1.158 60.148 61.300 0.011 0.000 1.043 83 I CB 3.916 41.904 38.000 -0.020 0.000 1.239 83 I HN 0.778 9.031 8.210 0.070 0.000 0.420 84 T N 2.209 116.747 114.554 -0.027 0.000 2.910 84 T HA 0.490 nan 4.350 nan 0.000 0.293 84 T C -0.508 174.152 174.700 -0.067 0.000 1.015 84 T CA -2.287 59.783 62.100 -0.049 0.000 1.094 84 T CB 0.753 69.590 68.868 -0.052 0.000 0.968 84 T HN 0.406 8.631 8.240 -0.024 0.000 0.521 85 A N 3.879 126.651 122.820 -0.079 0.000 2.409 85 A HA 0.257 nan 4.320 nan 0.000 0.267 85 A C -0.483 177.052 177.584 -0.082 0.000 1.127 85 A CA -0.287 51.697 52.037 -0.089 0.000 0.795 85 A CB 0.369 19.317 19.000 -0.087 0.000 1.061 85 A HN 0.211 8.311 8.150 -0.083 0.000 0.502 86 R N 4.900 125.344 120.500 -0.093 0.000 2.075 86 R HA -0.147 nan 4.340 nan 0.000 0.226 86 R C 0.418 176.692 176.300 -0.043 0.000 1.114 86 R CA 1.781 57.836 56.100 -0.074 0.000 0.972 86 R CB 0.898 31.141 30.300 -0.095 0.000 0.869 86 R HN 0.697 8.794 8.270 -0.123 0.099 0.437 87 R N -3.304 117.174 120.500 -0.038 0.000 2.673 87 R HA 0.232 nan 4.340 nan 0.000 0.281 87 R C -2.214 174.122 176.300 0.059 0.000 0.991 87 R CA -1.228 54.888 56.100 0.027 0.000 0.896 87 R CB 4.031 34.357 30.300 0.043 0.000 1.201 87 R HN -0.637 7.587 8.270 -0.077 0.000 0.457 88 A N 3.966 126.867 122.820 0.135 0.000 2.360 88 A HA 0.698 nan 4.320 nan 0.000 0.309 88 A C -0.964 176.783 177.584 0.272 0.000 1.311 88 A CA -0.914 51.239 52.037 0.195 0.000 0.805 88 A CB 0.717 19.835 19.000 0.196 0.000 1.144 88 A HN 0.519 8.768 8.150 0.166 0.000 0.486 89 I N 5.448 126.155 120.570 0.228 0.000 2.287 89 I HA 0.050 nan 4.170 nan 0.000 0.290 89 I C -0.842 175.454 176.117 0.299 0.000 1.069 89 I CA -0.960 60.485 61.300 0.242 0.000 1.237 89 I CB 0.420 38.549 38.000 0.215 0.000 1.418 89 I HN 0.945 9.279 8.210 0.207 0.000 0.481 90 R N 6.892 127.498 120.500 0.177 0.000 2.539 90 R HA 0.112 nan 4.340 nan 0.000 0.275 90 R C -0.245 176.104 176.300 0.083 0.000 1.077 90 R CA -0.595 55.544 56.100 0.065 0.000 1.097 90 R CB 0.651 30.889 30.300 -0.103 0.000 1.018 90 R HN 0.277 8.617 8.270 0.116 0.000 0.483 91 H N 4.885 123.802 119.070 -0.254 0.000 2.972 91 H HA -0.042 nan 4.556 nan 0.000 0.343 91 H C 0.231 175.418 175.328 -0.235 0.000 1.054 91 H CA 0.688 56.356 56.048 -0.634 0.000 1.412 91 H CB 1.374 30.631 29.762 -0.841 0.000 1.385 91 H HN -0.284 7.922 8.280 -0.123 0.000 0.600 92 P HA -0.167 nan 4.420 nan 0.000 0.219 92 P C -0.382 176.909 177.300 -0.014 0.000 1.146 92 P CA 1.974 64.963 63.100 -0.185 0.000 0.808 92 P CB 0.259 31.820 31.700 -0.233 0.000 0.779 93 Q N -5.117 114.795 119.800 0.186 0.000 2.188 93 Q HA 0.057 nan 4.340 nan 0.000 0.212 93 Q C -0.651 175.431 176.000 0.137 0.000 0.846 93 Q CA -1.292 54.612 55.803 0.168 0.000 0.989 93 Q CB 0.209 29.063 28.738 0.193 0.000 1.114 93 Q HN -0.472 8.017 8.270 0.439 0.044 0.488 94 Y N 3.450 123.766 120.300 0.027 0.000 2.717 94 Y HA -0.307 nan 4.550 nan 0.000 0.330 94 Y C -1.393 174.477 175.900 -0.050 0.000 1.217 94 Y CA 1.185 59.256 58.100 -0.048 0.000 1.506 94 Y CB 0.281 38.700 38.460 -0.069 0.000 1.268 94 Y HN -0.529 7.850 8.280 0.260 0.057 0.561 95 N N 8.074 126.372 118.700 -0.670 0.000 2.518 95 N HA 0.172 nan 4.740 nan 0.000 0.254 95 N C -0.460 174.531 175.510 -0.865 0.000 0.979 95 N CA -1.221 51.460 53.050 -0.616 0.000 0.930 95 N CB 1.402 39.719 38.487 -0.282 0.000 1.152 95 N HN 0.048 8.172 8.380 -0.427 0.000 0.505 96 Q N 6.552 125.803 119.800 -0.915 0.000 2.291 96 Q HA -0.229 nan 4.340 nan 0.000 0.205 96 Q C 0.809 176.640 176.000 -0.281 0.000 0.970 96 Q CA 2.418 57.884 55.803 -0.561 0.000 0.876 96 Q CB 0.347 28.919 28.738 -0.276 0.000 0.935 96 Q HN 0.590 8.393 8.270 -0.779 0.000 0.455 97 R N -1.302 119.045 120.500 -0.254 0.000 2.066 97 R HA -0.050 nan 4.340 nan 0.000 0.224 97 R C 1.555 177.750 176.300 -0.174 0.000 1.122 97 R CA 2.072 58.070 56.100 -0.170 0.000 0.974 97 R CB 0.745 30.966 30.300 -0.132 0.000 0.871 97 R HN -0.008 8.344 8.270 -0.289 -0.255 0.435 98 T N -5.186 109.257 114.554 -0.184 0.000 3.081 98 T HA 0.070 nan 4.350 nan 0.000 0.250 98 T C 0.604 175.167 174.700 -0.230 0.000 1.100 98 T CA -0.267 61.734 62.100 -0.164 0.000 1.038 98 T CB 0.846 69.656 68.868 -0.097 0.000 0.962 98 T HN -0.590 7.765 8.240 -0.201 -0.235 0.516 99 I N -1.657 118.769 120.570 -0.239 0.000 6.100 99 I HA -0.517 nan 4.170 nan 0.000 0.126 99 I C -1.425 174.696 176.117 0.006 0.000 1.820 99 I CA 0.775 61.985 61.300 -0.149 0.000 2.045 99 I CB -2.603 35.161 38.000 -0.393 0.000 3.435 99 I HN -0.136 7.864 8.210 -0.261 0.054 0.171 100 Q N 1.267 121.047 119.800 -0.033 0.000 2.227 100 Q HA 0.111 nan 4.340 nan 0.000 0.245 100 Q C -0.275 175.763 176.000 0.063 0.000 0.926 100 Q CA -0.571 55.249 55.803 0.028 0.000 0.895 100 Q CB 1.708 30.437 28.738 -0.015 0.000 1.230 100 Q HN -0.590 7.585 8.270 -0.137 0.013 0.450 101 N N 0.012 118.735 118.700 0.038 0.000 2.740 101 N HA -0.404 nan 4.740 nan 0.000 0.248 101 N C -1.469 173.953 175.510 -0.146 0.000 1.062 101 N CA 1.364 54.326 53.050 -0.146 0.000 0.704 101 N CB -1.164 37.182 38.487 -0.236 0.000 0.968 101 N HN 0.428 8.855 8.380 0.078 0.000 0.547 102 D N -0.805 119.570 120.400 -0.042 0.000 2.551 102 D HA 0.007 nan 4.640 nan 0.000 0.223 102 D C -1.928 174.240 176.300 -0.220 0.000 1.144 102 D CA -0.237 53.747 54.000 -0.027 0.000 1.025 102 D CB -0.694 40.208 40.800 0.171 0.000 1.085 102 D HN 0.031 8.400 8.370 -0.002 0.000 0.506 103 I N 0.660 121.023 120.570 -0.346 0.000 2.775 103 I HA 0.415 nan 4.170 nan 0.000 0.295 103 I C -3.076 172.944 176.117 -0.162 0.000 1.287 103 I CA -1.192 59.928 61.300 -0.300 0.000 1.029 103 I CB 3.931 41.605 38.000 -0.542 0.000 1.282 103 I HN -0.303 7.656 8.210 -0.364 0.033 0.426 104 M N 6.064 125.667 119.600 0.005 0.000 2.413 104 M HA 0.627 nan 4.480 nan 0.000 0.287 104 M C -2.867 173.532 176.300 0.164 0.000 1.186 104 M CA -0.476 54.913 55.300 0.148 0.000 0.927 104 M CB 4.761 37.381 32.600 0.034 0.000 1.715 104 M HN 0.505 8.782 8.290 -0.023 0.000 0.478 105 L N 2.729 124.088 121.223 0.226 0.000 2.307 105 L HA 0.758 nan 4.340 nan 0.000 0.284 105 L C -1.632 175.346 176.870 0.181 0.000 1.023 105 L CA -1.032 53.887 54.840 0.131 0.000 0.810 105 L CB 2.488 44.532 42.059 -0.025 0.000 1.231 105 L HN 0.633 9.068 8.230 0.341 0.000 0.423 106 L N 2.396 123.715 121.223 0.159 0.000 2.298 106 L HA 0.440 nan 4.340 nan 0.000 0.284 106 L C -1.685 175.178 176.870 -0.011 0.000 1.013 106 L CA -1.347 53.537 54.840 0.072 0.000 0.824 106 L CB 0.581 42.639 42.059 -0.001 0.000 1.221 106 L HN 1.016 9.225 8.230 0.142 0.106 0.418 107 Q N 5.153 124.853 119.800 -0.167 0.000 2.294 107 Q HA 0.341 nan 4.340 nan 0.000 0.257 107 Q C -1.146 174.615 176.000 -0.398 0.000 0.955 107 Q CA -1.196 54.190 55.803 -0.696 0.000 0.936 107 Q CB 1.465 29.838 28.738 -0.608 0.000 1.188 107 Q HN 0.406 8.651 8.270 -0.042 0.000 0.420 108 L N 6.214 127.196 121.223 -0.401 0.000 2.417 108 L HA -0.068 nan 4.340 nan 0.000 0.268 108 L C 0.054 176.811 176.870 -0.188 0.000 1.158 108 L CA 0.222 54.931 54.840 -0.219 0.000 0.819 108 L CB 0.294 42.256 42.059 -0.162 0.000 1.112 108 L HN 0.807 8.590 8.230 -0.550 0.116 0.458 109 S N 1.806 117.433 115.700 -0.122 0.000 2.447 109 S HA -0.192 nan 4.470 nan 0.000 0.233 109 S C -0.467 174.083 174.600 -0.083 0.000 1.006 109 S CA 1.975 60.118 58.200 -0.095 0.000 0.957 109 S CB 0.511 63.671 63.200 -0.068 0.000 0.773 109 S HN 0.499 8.748 8.310 -0.103 0.000 0.507 110 R N -1.774 118.678 120.500 -0.081 0.000 2.707 110 R HA 0.132 nan 4.340 nan 0.000 0.272 110 R C -2.070 174.190 176.300 -0.067 0.000 1.011 110 R CA -1.684 54.377 56.100 -0.065 0.000 0.893 110 R CB 2.273 32.547 30.300 -0.043 0.000 1.233 110 R HN -0.591 7.605 8.270 -0.084 0.023 0.464 111 R N 0.147 120.614 120.500 -0.054 0.000 2.643 111 R HA 0.026 nan 4.340 nan 0.000 0.270 111 R C 0.146 176.430 176.300 -0.027 0.000 1.061 111 R CA 0.239 56.315 56.100 -0.041 0.000 1.107 111 R CB 0.398 30.684 30.300 -0.024 0.000 0.999 111 R HN 0.128 8.370 8.270 -0.048 0.000 0.460 112 V N -3.085 116.820 119.914 -0.016 0.000 3.051 112 V HA 0.163 nan 4.120 nan 0.000 0.306 112 V C -0.225 175.866 176.094 -0.005 0.000 1.083 112 V CA -1.239 61.056 62.300 -0.009 0.000 1.104 112 V CB 0.468 32.296 31.823 0.009 0.000 1.027 112 V HN 0.405 8.588 8.190 -0.012 0.000 0.483 113 R N 2.341 122.835 120.500 -0.010 0.000 2.220 113 R HA 0.129 nan 4.340 nan 0.000 0.340 113 R C -0.548 175.752 176.300 -0.000 0.000 1.076 113 R CA -0.801 55.294 56.100 -0.008 0.000 0.920 113 R CB 0.205 30.495 30.300 -0.015 0.000 1.062 113 R HN 0.389 9.074 8.270 -0.017 -0.426 0.469 114 R N 5.815 126.321 120.500 0.010 0.000 2.489 114 R HA -0.204 nan 4.340 nan 0.000 0.287 114 R C -0.958 175.350 176.300 0.013 0.000 1.053 114 R CA 0.773 56.885 56.100 0.020 0.000 1.036 114 R CB 0.476 30.793 30.300 0.028 0.000 0.966 114 R HN 0.318 8.594 8.270 0.009 0.000 0.432 115 N N 4.483 123.192 118.700 0.015 0.000 3.308 115 N HA 0.166 nan 4.740 nan 0.000 0.276 115 N C 0.518 176.036 175.510 0.013 0.000 1.533 115 N CA -0.343 52.711 53.050 0.007 0.000 0.878 115 N CB 1.119 39.599 38.487 -0.011 0.000 1.566 115 N HN 0.321 8.715 8.380 0.024 0.000 0.546 116 R N -1.564 118.938 120.500 0.004 0.000 2.127 116 R HA -0.317 nan 4.340 nan 0.000 0.238 116 R C 0.161 176.471 176.300 0.017 0.000 1.134 116 R CA 2.553 58.660 56.100 0.012 0.000 0.975 116 R CB -0.826 29.476 30.300 0.002 0.000 0.865 116 R HN 0.571 8.838 8.270 -0.005 0.000 0.447 117 N N -1.346 117.350 118.700 -0.006 0.000 2.373 117 N HA 0.008 nan 4.740 nan 0.000 0.181 117 N C -0.641 174.893 175.510 0.040 0.000 1.082 117 N CA 0.925 53.979 53.050 0.006 0.000 0.885 117 N CB 1.428 39.852 38.487 -0.104 0.000 0.977 117 N HN -0.371 8.218 8.380 -0.024 -0.224 0.462 118 V N 0.800 120.734 119.914 0.034 0.000 2.445 118 V HA 0.211 nan 4.120 nan 0.000 0.283 118 V C -2.371 173.765 176.094 0.070 0.000 1.014 118 V CA -1.189 61.143 62.300 0.053 0.000 0.852 118 V CB 0.168 32.009 31.823 0.030 0.000 1.021 118 V HN -0.550 7.631 8.190 0.022 0.022 0.435 119 N N 6.503 125.268 118.700 0.110 0.000 2.598 119 N HA 0.388 nan 4.740 nan 0.000 0.263 119 N C -3.360 172.274 175.510 0.207 0.000 1.254 119 N CA -1.589 51.540 53.050 0.131 0.000 0.863 119 N CB 1.821 40.374 38.487 0.111 0.000 1.586 119 N HN -0.283 8.051 8.380 0.122 0.118 0.491 120 P HA -0.042 nan 4.420 nan 0.000 0.269 120 P C -1.440 175.983 177.300 0.204 0.000 1.215 120 P CA -0.192 63.030 63.100 0.204 0.000 0.780 120 P CB 0.520 32.302 31.700 0.137 0.000 0.898 121 V N 0.764 120.775 119.914 0.162 0.000 2.713 121 V HA 0.151 nan 4.120 nan 0.000 0.307 121 V C -1.030 175.055 176.094 -0.015 0.000 1.052 121 V CA -2.476 59.792 62.300 -0.054 0.000 0.967 121 V CB 1.848 33.377 31.823 -0.491 0.000 1.019 121 V HN 0.164 8.487 8.190 0.222 0.000 0.459 122 A N 7.059 129.846 122.820 -0.055 0.000 2.407 122 A HA 0.177 nan 4.320 nan 0.000 0.248 122 A C -1.588 175.968 177.584 -0.046 0.000 1.082 122 A CA -0.001 52.018 52.037 -0.031 0.000 0.785 122 A CB 0.769 19.750 19.000 -0.032 0.000 1.020 122 A HN 0.415 8.512 8.150 -0.090 0.000 0.489 123 L N 0.469 121.677 121.223 -0.025 0.000 2.334 123 L HA 0.486 nan 4.340 nan 0.000 0.270 123 L C -1.520 175.295 176.870 -0.091 0.000 1.018 123 L CA -3.584 51.235 54.840 -0.036 0.000 0.811 123 L CB 0.965 43.033 42.059 0.014 0.000 1.271 123 L HN 0.198 8.421 8.230 -0.012 0.000 0.443 124 P HA 0.078 nan 4.420 nan 0.000 0.274 124 P C -1.942 175.312 177.300 -0.076 0.000 1.256 124 P CA -0.817 62.160 63.100 -0.204 0.000 0.795 124 P CB 0.680 32.105 31.700 -0.459 0.000 1.038 125 R N -1.135 119.343 120.500 -0.038 0.000 2.531 125 R HA 0.045 nan 4.340 nan 0.000 0.273 125 R C 0.292 176.594 176.300 0.004 0.000 1.070 125 R CA -1.095 55.000 56.100 -0.007 0.000 1.112 125 R CB 0.161 30.465 30.300 0.006 0.000 1.049 125 R HN 0.247 8.497 8.270 -0.033 0.000 0.508 126 A N 0.572 123.398 122.820 0.010 0.000 2.520 126 A HA -0.134 nan 4.320 nan 0.000 0.235 126 A C -0.361 177.233 177.584 0.016 0.000 1.065 126 A CA 1.341 53.388 52.037 0.016 0.000 0.764 126 A CB -0.120 18.889 19.000 0.015 0.000 1.002 126 A HN 0.021 8.176 8.150 0.009 0.000 0.502 127 Q N 0.002 119.810 119.800 0.014 0.000 2.362 127 Q HA -0.453 nan 4.340 nan 0.000 0.220 127 Q C -0.712 175.307 176.000 0.032 0.000 0.713 127 Q CA 1.303 57.113 55.803 0.012 0.000 1.345 127 Q CB -0.764 27.977 28.738 0.004 0.000 1.570 127 Q HN 0.248 8.525 8.270 0.012 0.000 0.701 128 E N -0.210 120.021 120.200 0.052 0.000 2.366 128 E HA -0.050 nan 4.350 nan 0.000 0.266 128 E C -0.187 176.485 176.600 0.119 0.000 1.015 128 E CA 0.140 56.593 56.400 0.088 0.000 0.906 128 E CB 0.816 30.587 29.700 0.118 0.000 0.979 128 E HN -0.717 7.600 8.360 0.044 0.070 0.443 129 G N 3.765 112.613 108.800 0.080 0.000 2.532 129 G HA2 0.176 nan 3.960 nan 0.000 0.291 129 G HA3 0.176 nan 3.960 nan 0.000 0.291 129 G C -1.962 172.948 174.900 0.016 0.000 1.349 129 G CA -0.702 44.431 45.100 0.055 0.000 1.038 129 G HN 0.078 8.405 8.290 0.061 0.000 0.518 130 L N -1.674 119.532 121.223 -0.029 0.000 2.505 130 L HA 0.236 nan 4.340 nan 0.000 0.266 130 L C -1.070 175.759 176.870 -0.068 0.000 0.954 130 L CA -0.256 54.519 54.840 -0.109 0.000 0.852 130 L CB 3.276 45.232 42.059 -0.171 0.000 1.282 130 L HN -0.129 8.097 8.230 -0.006 0.000 0.403 131 R N 5.699 126.156 120.500 -0.073 0.000 2.491 131 R HA 0.375 nan 4.340 nan 0.000 0.283 131 R C -2.194 174.074 176.300 -0.052 0.000 1.072 131 R CA -2.626 53.445 56.100 -0.049 0.000 1.048 131 R CB -0.877 29.397 30.300 -0.044 0.000 0.983 131 R HN 0.332 8.546 8.270 -0.092 0.000 0.450 132 P HA -0.233 nan 4.420 nan 0.000 0.268 132 P C -0.174 177.102 177.300 -0.040 0.000 1.205 132 P CA 0.497 63.577 63.100 -0.034 0.000 0.771 132 P CB -0.014 31.675 31.700 -0.018 0.000 0.858 133 G N 3.271 112.043 108.800 -0.046 0.000 2.234 133 G HA2 -0.393 nan 3.960 nan 0.000 0.235 133 G HA3 -0.393 nan 3.960 nan 0.000 0.235 133 G C -0.120 174.747 174.900 -0.054 0.000 0.997 133 G CA 0.053 45.127 45.100 -0.044 0.000 0.623 133 G HN 0.840 8.969 8.290 -0.051 0.130 0.514 134 T N 5.210 119.723 114.554 -0.069 0.000 2.902 134 T HA -0.050 nan 4.350 nan 0.000 0.301 134 T C -0.996 173.652 174.700 -0.087 0.000 1.012 134 T CA 1.836 63.886 62.100 -0.082 0.000 1.151 134 T CB 0.608 69.408 68.868 -0.114 0.000 0.946 134 T HN -0.409 7.713 8.240 -0.071 0.075 0.542 135 L N 5.852 127.031 121.223 -0.073 0.000 2.290 135 L HA 0.461 nan 4.340 nan 0.000 0.284 135 L C -0.965 175.857 176.870 -0.080 0.000 1.078 135 L CA -0.626 54.172 54.840 -0.069 0.000 0.815 135 L CB 0.130 42.160 42.059 -0.049 0.000 1.162 135 L HN 0.227 8.419 8.230 -0.064 0.000 0.435 136 c N 4.800 123.344 118.600 -0.093 0.000 3.044 136 c HA 0.688 nan 4.570 nan 0.000 0.315 136 c C -1.438 172.610 174.090 -0.072 0.000 1.320 136 c CA -1.346 54.925 56.329 -0.097 0.000 1.582 136 c CB 4.457 46.876 42.510 -0.151 0.000 2.039 136 c HN 0.889 9.061 8.230 -0.097 0.000 0.466 137 T N 1.931 116.454 114.554 -0.051 0.000 2.841 137 T HA 0.668 nan 4.350 nan 0.000 0.283 137 T C -2.490 172.211 174.700 0.001 0.000 1.000 137 T CA -0.330 61.758 62.100 -0.020 0.000 0.977 137 T CB 2.101 70.968 68.868 -0.001 0.000 0.979 137 T HN 0.720 8.816 8.240 -0.053 0.112 0.446 138 V N 4.782 124.718 119.914 0.037 0.000 2.680 138 V HA 1.076 nan 4.120 nan 0.000 0.309 138 V C -2.847 173.283 176.094 0.061 0.000 1.052 138 V CA -2.550 59.809 62.300 0.099 0.000 0.908 138 V CB 4.026 35.988 31.823 0.231 0.000 1.001 138 V HN 0.491 8.698 8.190 0.028 0.000 0.431 139 A N 6.393 129.242 122.820 0.049 0.000 2.469 139 A HA 0.951 nan 4.320 nan 0.000 0.299 139 A C -2.058 175.494 177.584 -0.053 0.000 1.098 139 A CA -1.747 50.266 52.037 -0.039 0.000 0.737 139 A CB 3.419 22.367 19.000 -0.087 0.000 1.312 139 A HN -0.087 8.112 8.150 0.081 0.000 0.414 140 G N -1.393 107.296 108.800 -0.185 0.000 2.328 140 G HA2 0.319 nan 3.960 nan 0.000 0.295 140 G HA3 0.319 nan 3.960 nan 0.000 0.295 140 G C -1.713 173.065 174.900 -0.203 0.000 1.413 140 G CA 0.191 45.215 45.100 -0.127 0.000 0.817 140 G HN 0.136 8.272 8.290 -0.256 0.000 0.546 141 W N 0.665 122.032 121.300 0.112 0.000 3.194 141 W HA 0.334 nan 4.660 nan 0.000 0.408 141 W C -0.339 176.245 176.519 0.107 0.000 1.072 141 W CA -1.253 56.143 57.345 0.085 0.000 1.953 141 W CB 0.688 30.205 29.460 0.095 0.000 1.091 141 W HN 0.613 9.155 8.180 0.604 0.000 0.699 142 G N -1.052 107.902 108.800 0.258 0.000 2.653 142 G HA2 0.027 nan 3.960 nan 0.000 0.265 142 G HA3 0.027 nan 3.960 nan 0.000 0.265 142 G C -0.887 174.118 174.900 0.174 0.000 1.237 142 G CA -0.787 44.429 45.100 0.193 0.000 0.946 142 G HN -0.125 8.466 8.290 0.211 -0.175 0.522 143 R N -1.031 119.568 120.500 0.164 0.000 2.694 143 R HA -0.161 nan 4.340 nan 0.000 0.268 143 R C 0.420 176.883 176.300 0.272 0.000 1.061 143 R CA 0.619 56.842 56.100 0.205 0.000 1.133 143 R CB 0.776 31.196 30.300 0.200 0.000 1.020 143 R HN -0.015 8.320 8.270 0.108 0.000 0.475 144 V N -5.398 114.632 119.914 0.193 0.000 3.644 144 V HA 0.398 nan 4.120 nan 0.000 0.267 144 V C -1.190 174.965 176.094 0.102 0.000 1.277 144 V CA -0.545 61.834 62.300 0.131 0.000 1.096 144 V CB 0.000 31.869 31.823 0.076 0.000 0.828 144 V HN 0.428 8.715 8.190 0.163 0.000 0.446 145 S N -1.344 114.453 115.700 0.163 0.000 2.655 145 S HA 0.091 nan 4.470 nan 0.000 0.266 145 S C -1.098 173.647 174.600 0.242 0.000 1.149 145 S CA -0.186 58.082 58.200 0.114 0.000 0.818 145 S CB 1.988 65.225 63.200 0.061 0.000 1.130 145 S HN -0.618 7.778 8.310 0.220 0.046 0.476 146 M N 0.191 119.910 119.600 0.199 0.000 2.319 146 M HA -0.115 nan 4.480 nan 0.000 0.265 146 M C 1.736 178.120 176.300 0.140 0.000 1.068 146 M CA 2.153 57.589 55.300 0.227 0.000 1.118 146 M CB -0.118 32.582 32.600 0.168 0.000 1.395 146 M HN 0.377 8.735 8.290 0.112 0.000 0.435 147 R N -1.704 118.858 120.500 0.104 0.000 2.173 147 R HA -0.025 nan 4.340 nan 0.000 0.208 147 R C 0.280 176.623 176.300 0.072 0.000 1.035 147 R CA 1.203 57.348 56.100 0.074 0.000 1.004 147 R CB 1.090 31.423 30.300 0.055 0.000 0.917 147 R HN -0.421 7.875 8.270 0.098 0.033 0.462 152 T N -1.416 113.194 114.554 0.093 0.000 2.923 152 T HA 0.135 nan 4.350 nan 0.000 0.311 152 T C -1.702 173.054 174.700 0.094 0.000 1.183 152 T CA -0.735 61.411 62.100 0.077 0.000 1.020 152 T CB 2.025 70.930 68.868 0.062 0.000 1.165 152 T HN 0.231 8.541 8.240 0.116 0.000 0.482 153 D N 2.023 122.458 120.400 0.059 0.000 2.327 153 D HA 0.150 nan 4.640 nan 0.000 0.205 153 D C -0.401 175.945 176.300 0.078 0.000 0.989 153 D CA 0.876 54.899 54.000 0.039 0.000 0.873 153 D CB 0.997 41.801 40.800 0.006 0.000 0.955 153 D HN 0.161 8.555 8.370 0.041 0.000 0.515 154 T N -4.937 109.639 114.554 0.038 0.000 2.932 154 T HA 0.566 nan 4.350 nan 0.000 0.289 154 T C -1.566 172.946 174.700 -0.313 0.000 1.039 154 T CA -2.490 59.518 62.100 -0.153 0.000 1.024 154 T CB 2.910 71.574 68.868 -0.340 0.000 1.090 154 T HN -0.668 7.548 8.240 0.018 0.035 0.496 155 L N 1.752 122.546 121.223 -0.714 0.000 2.499 155 L HA -0.005 nan 4.340 nan 0.000 0.273 155 L C -1.203 175.390 176.870 -0.462 0.000 1.195 155 L CA 0.841 55.093 54.840 -0.980 0.000 0.882 155 L CB 0.853 42.339 42.059 -0.955 0.000 1.133 155 L HN -0.095 7.668 8.230 -0.779 0.000 0.483 156 R N 4.879 125.148 120.500 -0.384 0.000 2.912 156 R HA 0.971 nan 4.340 nan 0.000 0.262 156 R C -2.047 174.161 176.300 -0.152 0.000 1.057 156 R CA -1.642 54.350 56.100 -0.181 0.000 0.981 156 R CB 3.885 34.123 30.300 -0.103 0.000 1.201 156 R HN 0.310 8.287 8.270 -0.488 0.000 0.484 157 E N -3.269 116.884 120.200 -0.078 0.000 2.430 157 E HA 0.852 nan 4.350 nan 0.000 0.279 157 E C -2.825 173.766 176.600 -0.016 0.000 1.003 157 E CA -1.401 54.972 56.400 -0.045 0.000 0.801 157 E CB 4.643 34.317 29.700 -0.043 0.000 1.313 157 E HN 0.536 8.860 8.360 -0.060 0.000 0.459 158 V N -1.373 118.541 119.914 0.002 0.000 3.120 158 V HA 0.367 nan 4.120 nan 0.000 0.303 158 V C -2.641 173.455 176.094 0.003 0.000 1.238 158 V CA -1.136 61.167 62.300 0.005 0.000 1.008 158 V CB 4.196 36.029 31.823 0.016 0.000 1.064 158 V HN 0.363 8.559 8.190 0.009 0.000 0.434 159 Q N 4.161 123.956 119.800 -0.007 0.000 2.278 159 Q HA 0.652 nan 4.340 nan 0.000 0.257 159 Q C -1.042 174.943 176.000 -0.024 0.000 0.928 159 Q CA -0.381 55.411 55.803 -0.019 0.000 0.932 159 Q CB 1.373 30.098 28.738 -0.021 0.000 1.221 159 Q HN 0.344 8.609 8.270 -0.007 0.000 0.434 160 L N 1.965 123.162 121.223 -0.044 0.000 2.354 160 L HA 0.428 nan 4.340 nan 0.000 0.269 160 L C -1.690 175.130 176.870 -0.082 0.000 1.005 160 L CA -1.621 53.186 54.840 -0.055 0.000 0.819 160 L CB 3.101 45.121 42.059 -0.064 0.000 1.311 160 L HN 0.713 8.909 8.230 -0.057 0.000 0.423 161 R N 1.225 121.683 120.500 -0.070 0.000 2.346 161 R HA 0.365 nan 4.340 nan 0.000 0.311 161 R C -0.951 175.295 176.300 -0.089 0.000 0.983 161 R CA -0.867 55.189 56.100 -0.074 0.000 0.880 161 R CB 1.674 31.943 30.300 -0.051 0.000 1.100 161 R HN 0.178 8.417 8.270 -0.052 0.000 0.453 162 V N 6.625 126.477 119.914 -0.103 0.000 2.585 162 V HA -0.143 nan 4.120 nan 0.000 0.296 162 V C -0.193 175.865 176.094 -0.061 0.000 1.035 162 V CA 1.779 64.019 62.300 -0.101 0.000 1.084 162 V CB -0.341 31.417 31.823 -0.108 0.000 0.953 162 V HN 0.397 8.525 8.190 -0.103 0.000 0.483 163 Q N 5.931 125.704 119.800 -0.045 0.000 2.204 163 Q HA 0.513 nan 4.340 nan 0.000 0.254 163 Q C -0.202 175.791 176.000 -0.013 0.000 0.981 163 Q CA -2.390 53.396 55.803 -0.029 0.000 0.897 163 Q CB 1.997 30.717 28.738 -0.030 0.000 1.273 163 Q HN 0.291 8.532 8.270 -0.048 0.000 0.464 164 R N 1.395 121.888 120.500 -0.012 0.000 2.543 164 R HA -0.121 nan 4.340 nan 0.000 0.277 164 R C 1.129 177.437 176.300 0.014 0.000 1.074 164 R CA 0.628 56.732 56.100 0.006 0.000 1.076 164 R CB 0.432 30.733 30.300 0.001 0.000 0.993 164 R HN -0.109 8.433 8.270 -0.019 -0.284 0.459 165 D N 4.899 125.343 120.400 0.073 0.000 2.133 165 D HA -0.348 nan 4.640 nan 0.000 0.195 165 D C 2.124 178.458 176.300 0.057 0.000 0.997 165 D CA 4.120 58.217 54.000 0.161 0.000 0.840 165 D CB -0.160 40.804 40.800 0.274 0.000 0.947 165 D HN 0.520 8.937 8.370 0.078 0.000 0.452 166 R N -1.093 119.437 120.500 0.050 0.000 2.134 166 R HA -0.449 nan 4.340 nan 0.000 0.248 166 R C 2.006 178.291 176.300 -0.025 0.000 1.143 166 R CA 3.422 59.536 56.100 0.024 0.000 0.957 166 R CB -0.326 29.984 30.300 0.016 0.000 0.867 166 R HN 0.293 8.592 8.270 0.059 0.006 0.441 167 Q N -1.951 117.818 119.800 -0.052 0.000 2.084 167 Q HA -0.287 nan 4.340 nan 0.000 0.202 167 Q C 2.539 178.455 176.000 -0.141 0.000 0.978 167 Q CA 2.682 58.436 55.803 -0.081 0.000 0.844 167 Q CB -0.221 28.477 28.738 -0.068 0.000 0.898 167 Q HN -0.396 7.738 8.270 -0.038 0.113 0.426 168 c N -0.187 118.257 118.600 -0.259 0.000 2.450 168 c HA -0.118 nan 4.570 nan 0.000 0.279 168 c C 2.173 176.100 174.090 -0.273 0.000 1.335 168 c CA 3.687 59.781 56.329 -0.392 0.000 1.749 168 c CB -1.610 40.278 42.510 -1.038 0.000 1.963 168 c HN -0.277 7.709 8.230 -0.268 0.083 0.501 169 L N 0.167 121.293 121.223 -0.163 0.000 2.129 169 L HA -0.338 nan 4.340 nan 0.000 0.212 169 L C 1.325 178.223 176.870 0.047 0.000 1.087 169 L CA 2.921 57.819 54.840 0.096 0.000 0.757 169 L CB -0.689 41.451 42.059 0.134 0.000 0.896 169 L HN 0.637 8.620 8.230 -0.207 0.123 0.434 170 R N -3.917 116.568 120.500 -0.026 0.000 2.280 170 R HA -0.024 nan 4.340 nan 0.000 0.195 170 R C 0.633 176.874 176.300 -0.098 0.000 0.935 170 R CA 1.466 57.541 56.100 -0.041 0.000 1.033 170 R CB 0.007 30.280 30.300 -0.046 0.000 0.964 170 R HN -0.418 7.698 8.270 -0.056 0.121 0.489 171 I N -2.045 118.418 120.570 -0.180 0.000 3.172 171 I HA -0.062 nan 4.170 nan 0.000 0.278 171 I C -0.264 175.550 176.117 -0.505 0.000 1.174 171 I CA 1.486 62.542 61.300 -0.407 0.000 1.445 171 I CB 1.513 39.107 38.000 -0.677 0.000 1.175 171 I HN -0.580 7.359 8.210 -0.149 0.182 0.447 172 F N -0.657 119.321 119.950 0.047 0.000 2.449 172 F HA 0.242 nan 4.527 nan 0.000 0.342 172 F C 0.968 176.861 175.800 0.155 0.000 1.127 172 F CA -1.132 56.952 58.000 0.140 0.000 0.975 172 F CB 0.724 39.866 39.000 0.238 0.000 1.146 172 F HN 0.014 8.335 8.300 0.034 0.000 0.444 173 G N 4.010 112.973 108.800 0.272 0.000 2.476 173 G HA2 -0.319 nan 3.960 nan 0.000 0.218 173 G HA3 -0.319 nan 3.960 nan 0.000 0.218 173 G C 0.463 175.482 174.900 0.199 0.000 1.164 173 G CA 1.570 46.781 45.100 0.184 0.000 0.768 173 G HN 0.651 9.095 8.290 0.257 0.000 0.560 174 S N 0.374 116.208 115.700 0.223 0.000 2.685 174 S HA 0.027 nan 4.470 nan 0.000 0.240 174 S C -1.202 173.541 174.600 0.239 0.000 0.967 174 S CA -0.581 57.724 58.200 0.174 0.000 1.009 174 S CB 0.101 63.354 63.200 0.087 0.000 0.776 174 S HN -0.375 8.085 8.310 0.250 0.000 0.467 175 Y N 3.014 123.431 120.300 0.195 0.000 2.442 175 Y HA -0.252 nan 4.550 nan 0.000 0.330 175 Y C -1.376 174.596 175.900 0.120 0.000 1.129 175 Y CA 1.031 59.241 58.100 0.183 0.000 1.365 175 Y CB 0.813 39.405 38.460 0.220 0.000 1.233 175 Y HN -0.817 7.655 8.280 0.446 0.076 0.529 176 D N 8.394 128.504 120.400 -0.483 0.000 2.440 176 D HA 0.477 nan 4.640 nan 0.000 0.252 176 D C -1.360 174.608 176.300 -0.554 0.000 1.180 176 D CA -3.438 50.350 54.000 -0.353 0.000 0.894 176 D CB 1.274 41.976 40.800 -0.162 0.000 1.111 176 D HN 0.538 8.957 8.370 -0.593 -0.404 0.544 177 P HA -0.271 nan 4.420 nan 0.000 0.218 177 P C 1.136 178.363 177.300 -0.122 0.000 1.146 177 P CA 1.777 64.757 63.100 -0.201 0.000 0.820 177 P CB 0.349 32.071 31.700 0.036 0.000 0.778 178 R N -2.966 117.461 120.500 -0.121 0.000 2.153 178 R HA -0.159 nan 4.340 nan 0.000 0.218 178 R C 2.116 178.346 176.300 -0.118 0.000 1.072 178 R CA 2.925 58.967 56.100 -0.097 0.000 0.990 178 R CB 0.134 30.376 30.300 -0.097 0.000 0.889 178 R HN -0.404 7.999 8.270 -0.132 -0.213 0.452 179 R N -4.244 116.182 120.500 -0.123 0.000 2.446 179 R HA 0.201 nan 4.340 nan 0.000 0.254 179 R C -0.092 176.252 176.300 0.073 0.000 0.918 179 R CA -0.019 56.057 56.100 -0.041 0.000 1.069 179 R CB 1.830 32.120 30.300 -0.016 0.000 1.194 179 R HN 0.048 8.075 8.270 -0.166 0.143 0.534 180 Q N -1.929 117.830 119.800 -0.069 0.000 2.528 180 Q HA 0.794 nan 4.340 nan 0.000 0.289 180 Q C -1.869 174.172 176.000 0.068 0.000 1.091 180 Q CA -1.397 54.399 55.803 -0.012 0.000 0.797 180 Q CB 5.124 33.770 28.738 -0.154 0.000 1.466 180 Q HN -0.115 8.040 8.270 -0.191 0.000 0.436 181 I N -2.097 118.622 120.570 0.248 0.000 2.545 181 I HA 0.539 nan 4.170 nan 0.000 0.292 181 I C -1.690 174.633 176.117 0.344 0.000 1.040 181 I CA -1.762 59.700 61.300 0.269 0.000 1.068 181 I CB 4.030 42.111 38.000 0.136 0.000 1.251 181 I HN 0.561 8.938 8.210 0.277 0.000 0.424 182 c N 8.184 126.940 118.600 0.260 0.000 2.325 182 c HA 0.622 nan 4.570 nan 0.000 0.347 182 c C -1.379 172.724 174.090 0.021 0.000 1.263 182 c CA -1.340 55.034 56.329 0.074 0.000 1.806 182 c CB -0.444 42.020 42.510 -0.077 0.000 2.405 182 c HN 0.481 8.862 8.230 0.251 0.000 0.537 183 V N 8.588 128.521 119.914 0.033 0.000 2.447 183 V HA 0.486 nan 4.120 nan 0.000 0.292 183 V C -1.956 174.144 176.094 0.011 0.000 1.021 183 V CA -0.786 61.482 62.300 -0.053 0.000 0.850 183 V CB 2.688 34.313 31.823 -0.329 0.000 1.005 183 V HN 1.097 9.344 8.190 0.095 0.000 0.426 184 D N 7.096 127.489 120.400 -0.011 0.000 2.280 184 D HA 0.309 nan 4.640 nan 0.000 0.243 184 D C 0.422 176.717 176.300 -0.008 0.000 1.129 184 D CA -1.793 52.199 54.000 -0.013 0.000 0.848 184 D CB 2.617 43.406 40.800 -0.018 0.000 1.107 184 D HN 0.481 8.841 8.370 -0.016 0.000 0.471 185 R N 6.230 126.724 120.500 -0.009 0.000 2.127 185 R HA -0.337 nan 4.340 nan 0.000 0.238 185 R C 1.047 177.338 176.300 -0.014 0.000 1.134 185 R CA 2.115 58.209 56.100 -0.010 0.000 0.975 185 R CB -0.383 29.908 30.300 -0.016 0.000 0.865 185 R HN 0.461 8.724 8.270 -0.012 0.000 0.447 186 R N -2.651 117.839 120.500 -0.016 0.000 2.193 186 R HA -0.221 nan 4.340 nan 0.000 0.229 186 R C 1.359 177.649 176.300 -0.017 0.000 1.110 186 R CA 2.107 58.198 56.100 -0.016 0.000 0.988 186 R CB -0.101 30.189 30.300 -0.016 0.000 0.871 186 R HN -0.043 8.498 8.270 -0.016 -0.281 0.458 187 E N -1.288 118.902 120.200 -0.016 0.000 3.491 187 E HA 0.132 nan 4.350 nan 0.000 0.337 187 E C -0.858 175.730 176.600 -0.020 0.000 0.545 187 E CA -1.058 55.332 56.400 -0.017 0.000 2.130 187 E CB 1.642 31.332 29.700 -0.015 0.000 2.087 187 E HN -0.455 7.754 8.360 -0.015 0.142 0.434 188 K N -3.117 117.269 120.400 -0.022 0.000 3.147 188 K HA -0.263 nan 4.320 nan 0.000 0.925 188 K C -2.252 174.356 176.600 0.013 0.000 1.714 188 K CA -0.006 56.276 56.287 -0.007 0.000 1.366 188 K CB -0.373 32.126 32.500 -0.002 0.000 3.355 188 K HN 0.364 8.603 8.250 -0.018 0.000 0.114 189 A N 0.529 123.368 122.820 0.032 0.000 2.583 189 A HA 0.340 nan 4.320 nan 0.000 0.292 189 A C -2.222 175.445 177.584 0.138 0.000 1.045 189 A CA 0.024 52.114 52.037 0.088 0.000 0.672 189 A CB 3.836 22.868 19.000 0.055 0.000 1.283 189 A HN 0.275 8.439 8.150 0.022 0.000 0.419 190 A N -0.059 122.886 122.820 0.208 0.000 2.322 190 A HA 0.635 nan 4.320 nan 0.000 0.269 190 A C -1.870 175.884 177.584 0.282 0.000 1.094 190 A CA -0.419 51.741 52.037 0.205 0.000 0.807 190 A CB 1.005 20.099 19.000 0.157 0.000 1.047 190 A HN 0.247 9.001 8.150 0.254 -0.452 0.487 191 F N 2.044 122.025 119.950 0.051 0.000 2.980 191 F HA 0.244 nan 4.527 nan 0.000 0.335 191 F C -1.960 173.877 175.800 0.061 0.000 1.210 191 F CA -2.492 55.540 58.000 0.053 0.000 0.986 191 F CB 3.930 42.964 39.000 0.057 0.000 1.469 191 F HN 0.554 9.375 8.300 0.273 -0.358 0.519 192 K N 2.538 122.550 120.400 -0.647 0.000 2.491 192 K HA -0.239 nan 4.320 nan 0.000 0.279 192 K C 0.732 177.258 176.600 -0.124 0.000 1.026 192 K CA 2.049 58.082 56.287 -0.422 0.000 1.070 192 K CB -0.581 31.543 32.500 -0.627 0.000 0.887 192 K HN 0.457 7.518 8.250 -1.983 0.000 0.481 193 G N 5.355 114.140 108.800 -0.025 0.000 2.254 193 G HA2 -0.358 nan 3.960 nan 0.000 0.225 193 G HA3 -0.358 nan 3.960 nan 0.000 0.225 193 G C 0.410 175.379 174.900 0.115 0.000 1.003 193 G CA 0.783 45.918 45.100 0.058 0.000 0.622 193 G HN 0.834 9.108 8.290 -0.027 0.000 0.507 194 D N 1.505 121.967 120.400 0.103 0.000 2.349 194 D HA 0.049 nan 4.640 nan 0.000 0.215 194 D C 0.174 176.522 176.300 0.080 0.000 1.016 194 D CA 1.091 55.164 54.000 0.122 0.000 0.870 194 D CB 0.329 41.200 40.800 0.118 0.000 0.917 194 D HN 0.127 8.468 8.370 0.074 0.073 0.524 195 S N -0.763 114.968 115.700 0.052 0.000 2.558 195 S HA -0.215 nan 4.470 nan 0.000 0.291 195 S C 1.165 175.759 174.600 -0.009 0.000 1.306 195 S CA 2.428 60.638 58.200 0.018 0.000 1.056 195 S CB -0.113 63.121 63.200 0.057 0.000 0.836 195 S HN -0.161 8.136 8.310 0.061 0.049 0.504 196 G N 5.187 113.981 108.800 -0.010 0.000 2.253 196 G HA2 -0.398 nan 3.960 nan 0.000 0.251 196 G HA3 -0.398 nan 3.960 nan 0.000 0.251 196 G C -0.529 174.519 174.900 0.247 0.000 0.998 196 G CA 0.286 45.418 45.100 0.054 0.000 0.621 196 G HN 0.695 8.861 8.290 -0.028 0.107 0.524 197 G N 1.189 110.123 108.800 0.223 0.000 2.636 197 G HA2 0.143 nan 3.960 nan 0.000 0.246 197 G HA3 0.143 nan 3.960 nan 0.000 0.246 197 G C -2.576 172.473 174.900 0.250 0.000 1.216 197 G CA -1.534 43.738 45.100 0.287 0.000 0.854 197 G HN -0.308 7.983 8.290 0.141 0.083 0.572 198 P HA 0.342 nan 4.420 nan 0.000 0.284 198 P C -2.166 175.115 177.300 -0.032 0.000 1.258 198 P CA -1.159 61.729 63.100 -0.354 0.000 0.824 198 P CB 1.669 32.722 31.700 -1.078 0.000 1.038 199 L N 1.392 122.619 121.223 0.005 0.000 2.294 199 L HA 0.504 nan 4.340 nan 0.000 0.283 199 L C -1.928 174.899 176.870 -0.073 0.000 1.015 199 L CA -1.094 53.752 54.840 0.011 0.000 0.831 199 L CB 1.629 43.633 42.059 -0.091 0.000 1.217 199 L HN 0.035 8.158 8.230 -0.036 0.085 0.420 200 L N 6.833 128.007 121.223 -0.082 0.000 2.257 200 L HA 0.495 nan 4.340 nan 0.000 0.290 200 L C -1.352 175.496 176.870 -0.036 0.000 1.044 200 L CA -0.642 54.152 54.840 -0.078 0.000 0.810 200 L CB 0.890 42.895 42.059 -0.089 0.000 1.193 200 L HN 1.070 9.161 8.230 -0.058 0.104 0.425 201 c N 6.396 125.009 118.600 0.022 0.000 2.322 201 c HA 0.307 nan 4.570 nan 0.000 0.324 201 c C -0.492 173.613 174.090 0.026 0.000 1.249 201 c CA -0.755 55.558 56.329 -0.026 0.000 1.453 201 c CB 0.076 42.483 42.510 -0.172 0.000 2.145 201 c HN 0.674 8.968 8.230 0.107 0.000 0.466 202 N N 5.919 124.615 118.700 -0.006 0.000 2.725 202 N HA -0.413 nan 4.740 nan 0.000 0.251 202 N C -1.475 174.048 175.510 0.021 0.000 1.031 202 N CA 1.014 54.069 53.050 0.008 0.000 0.720 202 N CB -1.589 36.904 38.487 0.010 0.000 0.930 202 N HN 0.725 9.089 8.380 -0.027 0.000 0.543 203 N N -9.042 109.661 118.700 0.005 0.000 2.800 203 N HA -0.437 nan 4.740 nan 0.000 0.250 203 N C -2.066 173.413 175.510 -0.051 0.000 1.078 203 N CA 1.051 54.091 53.050 -0.016 0.000 0.804 203 N CB -0.926 37.564 38.487 0.004 0.000 1.135 203 N HN 0.191 8.556 8.380 -0.000 0.015 0.565 210 H N -0.130 118.908 119.070 -0.053 0.000 2.482 210 H HA 0.080 nan 4.556 nan 0.000 0.286 210 H C -0.261 175.115 175.328 0.079 0.000 1.017 210 H CA 1.713 57.770 56.048 0.015 0.000 1.322 210 H CB 2.081 31.833 29.762 -0.018 0.000 1.426 210 H HN 0.558 8.893 8.280 0.093 0.000 0.546 211 G N -4.679 104.238 108.800 0.194 0.000 2.680 211 G HA2 0.622 nan 3.960 nan 0.000 0.290 211 G HA3 0.622 nan 3.960 nan 0.000 0.290 211 G C -2.828 172.293 174.900 0.368 0.000 1.355 211 G CA -0.727 44.556 45.100 0.305 0.000 0.903 211 G HN -0.647 7.710 8.290 0.112 0.000 0.474 212 I N -0.352 120.463 120.570 0.407 0.000 2.466 212 I HA 0.373 nan 4.170 nan 0.000 0.289 212 I C -0.630 175.507 176.117 0.034 0.000 1.026 212 I CA -1.211 60.267 61.300 0.296 0.000 1.078 212 I CB 3.682 41.820 38.000 0.230 0.000 1.249 212 I HN -0.052 8.473 8.210 0.404 -0.073 0.429 213 V N 7.619 127.426 119.914 -0.178 0.000 2.493 213 V HA -0.158 nan 4.120 nan 0.000 0.292 213 V C -0.586 175.340 176.094 -0.280 0.000 1.016 213 V CA 1.990 63.899 62.300 -0.652 0.000 1.097 213 V CB -1.677 29.935 31.823 -0.352 0.000 0.947 213 V HN 0.509 8.719 8.190 0.033 0.000 0.479 214 S N 9.267 124.786 115.700 -0.301 0.000 3.142 214 S HA 0.446 nan 4.470 nan 0.000 0.223 214 S C -1.373 173.317 174.600 0.151 0.000 0.939 214 S CA 0.687 58.919 58.200 0.053 0.000 0.826 214 S CB 2.187 65.462 63.200 0.124 0.000 0.823 214 S HN 0.132 8.090 8.310 -0.587 0.000 0.612 215 Y N -4.451 115.765 120.300 -0.140 0.000 2.725 215 Y HA 0.379 nan 4.550 nan 0.000 0.333 215 Y C -2.415 173.384 175.900 -0.169 0.000 1.242 215 Y CA -1.186 56.826 58.100 -0.146 0.000 1.059 215 Y CB 1.774 40.131 38.460 -0.172 0.000 1.306 215 Y HN -0.159 7.925 8.280 -0.326 0.000 0.454 216 G N -1.980 106.863 108.800 0.072 0.000 2.494 216 G HA2 0.172 nan 3.960 nan 0.000 0.308 216 G HA3 0.172 nan 3.960 nan 0.000 0.308 216 G C -1.861 173.235 174.900 0.326 0.000 1.263 216 G CA -0.181 44.956 45.100 0.063 0.000 0.840 216 G HN 0.010 8.446 8.290 0.243 0.000 0.479 217 K N 0.647 121.273 120.400 0.377 0.000 2.237 217 K HA 0.182 nan 4.320 nan 0.000 0.270 217 K C 1.627 178.395 176.600 0.278 0.000 1.015 217 K CA -0.333 56.142 56.287 0.313 0.000 0.949 217 K CB 0.400 33.040 32.500 0.234 0.000 0.976 217 K HN 0.342 8.816 8.250 0.373 0.000 0.472 218 S N 1.657 117.494 115.700 0.229 0.000 2.442 218 S HA -0.278 nan 4.470 nan 0.000 0.236 218 S C 1.479 176.263 174.600 0.306 0.000 1.007 218 S CA 2.707 61.051 58.200 0.240 0.000 0.965 218 S CB -0.389 62.903 63.200 0.153 0.000 0.773 218 S HN 0.619 9.048 8.310 0.198 0.000 0.504 219 S N -1.564 114.253 115.700 0.196 0.000 2.428 219 S HA -0.110 nan 4.470 nan 0.000 0.230 219 S C 0.903 175.483 174.600 -0.034 0.000 1.014 219 S CA 0.835 59.094 58.200 0.099 0.000 0.957 219 S CB 0.160 63.390 63.200 0.049 0.000 0.784 219 S HN -0.106 8.269 8.310 0.169 0.036 0.499 220 G N 0.421 109.244 108.800 0.037 0.000 2.175 220 G HA2 -0.252 nan 3.960 nan 0.000 0.244 220 G HA3 -0.252 nan 3.960 nan 0.000 0.244 220 G C -0.030 174.802 174.900 -0.113 0.000 0.982 220 G CA -0.054 44.907 45.100 -0.232 0.000 0.641 220 G HN -0.411 7.849 8.290 0.199 0.149 0.527 225 P HA 0.233 nan 4.420 nan 0.000 0.274 225 P C -1.785 175.661 177.300 0.243 0.000 1.237 225 P CA -0.459 62.718 63.100 0.127 0.000 0.793 225 P CB 0.779 32.530 31.700 0.085 0.000 0.977 226 E N -2.998 117.306 120.200 0.172 0.000 2.423 226 E HA 0.763 nan 4.350 nan 0.000 0.269 226 E C -1.379 175.197 176.600 -0.040 0.000 0.948 226 E CA -1.983 54.443 56.400 0.044 0.000 0.802 226 E CB 3.805 33.562 29.700 0.093 0.000 1.339 226 E HN 0.340 8.690 8.360 0.160 0.106 0.445 227 V N -1.404 118.275 119.914 -0.392 0.000 2.459 227 V HA 0.703 nan 4.120 nan 0.000 0.295 227 V C -1.349 174.688 176.094 -0.094 0.000 1.029 227 V CA -0.810 61.310 62.300 -0.300 0.000 0.874 227 V CB 1.221 32.475 31.823 -0.947 0.000 0.985 227 V HN 0.618 8.419 8.190 -0.649 0.000 0.438 228 F N 6.285 126.208 119.950 -0.045 0.000 2.522 228 F HA 0.587 nan 4.527 nan 0.000 0.324 228 F C -0.507 175.338 175.800 0.076 0.000 1.077 228 F CA -2.333 55.686 58.000 0.032 0.000 0.944 228 F CB 3.896 42.929 39.000 0.054 0.000 1.175 228 F HN 0.669 9.227 8.300 0.431 0.000 0.468 229 T N 5.170 119.864 114.554 0.232 0.000 2.901 229 T HA 0.086 nan 4.350 nan 0.000 0.301 229 T C -0.863 173.999 174.700 0.270 0.000 1.012 229 T CA 0.803 63.021 62.100 0.197 0.000 1.135 229 T CB 0.062 68.970 68.868 0.068 0.000 0.936 229 T HN 0.738 8.983 8.240 0.176 0.100 0.539 230 R N 7.227 127.903 120.500 0.293 0.000 2.308 230 R HA 0.169 nan 4.340 nan 0.000 0.325 230 R C 1.305 177.821 176.300 0.360 0.000 1.161 230 R CA -0.398 55.867 56.100 0.276 0.000 1.022 230 R CB -0.063 30.350 30.300 0.187 0.000 1.091 230 R HN 0.233 8.583 8.270 0.304 0.102 0.497 231 V N 7.635 127.736 119.914 0.311 0.000 2.324 231 V HA -0.484 nan 4.120 nan 0.000 0.250 231 V C 1.539 177.798 176.094 0.275 0.000 1.060 231 V CA 4.059 66.550 62.300 0.319 0.000 1.042 231 V CB -0.677 31.286 31.823 0.234 0.000 0.650 231 V HN 0.218 8.572 8.190 0.274 0.000 0.450 232 S N -1.665 114.133 115.700 0.163 0.000 2.469 232 S HA -0.320 nan 4.470 nan 0.000 0.238 232 S C 2.079 176.715 174.600 0.060 0.000 0.998 232 S CA 3.255 61.511 58.200 0.093 0.000 0.957 232 S CB -0.871 62.368 63.200 0.064 0.000 0.764 232 S HN 0.212 8.617 8.310 0.158 0.000 0.514 233 S N 2.996 118.710 115.700 0.024 0.000 2.496 233 S HA -0.095 nan 4.470 nan 0.000 0.224 233 S C 0.567 174.925 174.600 -0.404 0.000 0.996 233 S CA 2.326 60.383 58.200 -0.239 0.000 0.927 233 S CB 0.376 63.319 63.200 -0.429 0.000 0.774 233 S HN -0.441 7.901 8.310 0.116 0.037 0.524 234 F N -2.036 117.976 119.950 0.104 0.000 2.654 234 F HA 0.221 nan 4.527 nan 0.000 0.303 234 F C -0.075 175.865 175.800 0.233 0.000 1.099 234 F CA -0.520 57.597 58.000 0.196 0.000 1.270 234 F CB 0.768 39.903 39.000 0.226 0.000 1.024 234 F HN -0.247 8.097 8.300 0.338 0.159 0.548 235 L N 1.442 122.811 121.223 0.243 0.000 2.013 235 L HA -0.246 nan 4.340 nan 0.000 0.212 235 L C -0.736 176.212 176.870 0.130 0.000 1.073 235 L CA 5.355 60.288 54.840 0.156 0.000 0.753 235 L CB -3.075 39.032 42.059 0.080 0.000 0.890 235 L HN -0.711 7.562 8.230 0.170 0.059 0.432 236 P HA -0.180 nan 4.420 nan 0.000 0.216 236 P C 1.528 178.918 177.300 0.149 0.000 1.153 236 P CA 3.301 66.465 63.100 0.107 0.000 0.848 236 P CB -0.473 31.285 31.700 0.098 0.000 0.787 237 W N -1.393 119.955 121.300 0.079 0.000 2.381 237 W HA -0.229 nan 4.660 nan 0.000 0.301 237 W C 1.382 177.918 176.519 0.028 0.000 1.205 237 W CA 3.354 60.745 57.345 0.078 0.000 1.285 237 W CB -0.031 29.549 29.460 0.200 0.000 1.133 237 W HN -0.887 7.558 8.180 0.443 0.000 0.521 238 I N -0.098 120.477 120.570 0.008 0.000 2.127 238 I HA -0.741 nan 4.170 nan 0.000 0.241 238 I C 2.043 177.941 176.117 -0.364 0.000 1.075 238 I CA 4.703 65.829 61.300 -0.291 0.000 1.334 238 I CB -0.278 37.704 38.000 -0.030 0.000 1.040 238 I HN 0.374 8.716 8.210 0.330 0.066 0.405 239 R N -1.821 118.567 120.500 -0.187 0.000 2.081 239 R HA -0.378 nan 4.340 nan 0.000 0.235 239 R C 2.786 178.961 176.300 -0.208 0.000 1.131 239 R CA 4.135 60.131 56.100 -0.174 0.000 0.960 239 R CB -0.328 29.923 30.300 -0.081 0.000 0.856 239 R HN 0.248 8.469 8.270 -0.081 0.000 0.436 240 T N 2.583 117.017 114.554 -0.200 0.000 2.708 240 T HA -0.227 nan 4.350 nan 0.000 0.266 240 T C 2.085 176.620 174.700 -0.274 0.000 1.037 240 T CA 5.021 67.011 62.100 -0.184 0.000 1.146 240 T CB -0.537 68.260 68.868 -0.118 0.000 0.865 240 T HN -0.035 8.108 8.240 -0.162 0.000 0.435 241 T N 4.370 118.637 114.554 -0.477 0.000 2.720 241 T HA -0.258 nan 4.350 nan 0.000 0.268 241 T C 2.255 176.676 174.700 -0.465 0.000 1.037 241 T CA 4.307 66.094 62.100 -0.521 0.000 1.144 241 T CB -0.419 67.907 68.868 -0.903 0.000 0.864 241 T HN -0.073 7.795 8.240 -0.620 0.000 0.444 242 M N -0.078 119.153 119.600 -0.614 0.000 2.288 242 M HA -0.253 nan 4.480 nan 0.000 0.266 242 M C 1.614 177.780 176.300 -0.223 0.000 1.072 242 M CA 3.069 57.960 55.300 -0.682 0.000 1.132 242 M CB -0.074 32.051 32.600 -0.792 0.000 1.386 242 M HN -0.257 7.673 8.290 -0.601 0.000 0.432 243 R N 0.308 120.699 120.500 -0.182 0.000 2.055 243 R HA -0.133 nan 4.340 nan 0.000 0.228 243 R C 0.721 176.992 176.300 -0.047 0.000 1.143 243 R CA 2.469 58.518 56.100 -0.085 0.000 0.945 243 R CB 0.538 30.789 30.300 -0.082 0.000 0.841 243 R HN -0.341 7.788 8.270 -0.235 0.000 0.429 244 S N 0.000 115.659 115.700 -0.068 0.000 2.498 244 S HA 0.000 nan 4.470 nan 0.000 0.327 244 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 244 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 244 S HN 0.000 8.139 8.310 -0.109 0.106 0.517