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 2xuc_1_C DATA FIRST_RESID 28 DATA SEQUENCE FSNLAIYWGQ GPNQLRLSHF cQETSLDIIN IGFINYFPDM SPGHWPGSNF DATA SEQUENCE GNXcXGSVYV TNDGVVTKXX SGcHQIMEDI PIcQAAGKKV LLSIGGAYPP DATA SEQUENCE DQSILSEDSA VAFATFLWGA FGPXXXXXXX PRPFGDVVVD GFDFDIEHNG DATA SEQUENCE GFGYATMVNT FRQYFNXXXE RKFYLSAAPQ cIIPDAQLSD AIFNAAFDFI DATA SEQUENCE WIQYYNTAAc SAKSFIDTXL GTFNFDAWVT VLKASASKDA KLYVGLPASE DATA SEQUENCE TXANQGYYLT PDEVESLVST YMDRYPDTFG GIMLWEATAS ENNQIDGAPY DATA SEQUENCE ADHMKDILL 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 28 F HA 0.000 nan 4.527 nan 0.000 0.279 28 F C 0.000 175.830 175.800 0.049 0.000 0.967 28 F CA 0.000 58.025 58.000 0.042 0.000 1.383 28 F CB 0.000 39.025 39.000 0.041 0.000 1.145 29 S N 0.673 116.261 115.700 -0.187 0.000 2.713 29 S HA 0.675 5.146 4.470 0.001 0.000 0.283 29 S C -0.377 174.204 174.600 -0.032 0.000 1.161 29 S CA -0.597 57.512 58.200 -0.151 0.000 0.999 29 S CB 1.710 64.770 63.200 -0.232 0.000 1.039 29 S HN 0.348 nan 8.310 nan 0.000 0.548 30 N N -0.062 118.619 118.700 -0.031 0.000 2.459 30 N HA 0.574 5.315 4.740 0.001 0.000 0.288 30 N C -1.455 174.142 175.510 0.146 0.000 1.186 30 N CA -0.533 52.569 53.050 0.087 0.000 0.917 30 N CB 1.503 40.077 38.487 0.144 0.000 1.219 30 N HN 0.616 nan 8.380 nan 0.000 0.525 31 L N 0.765 122.035 121.223 0.077 0.000 2.381 31 L HA 0.741 5.082 4.340 0.001 0.000 0.274 31 L C -1.046 175.773 176.870 -0.085 0.000 0.988 31 L CA -0.480 54.385 54.840 0.041 0.000 0.824 31 L CB 1.271 43.339 42.059 0.015 0.000 1.263 31 L HN 0.645 nan 8.230 nan 0.000 0.410 32 A N 5.405 128.118 122.820 -0.178 0.000 2.384 32 A HA 0.905 5.226 4.320 0.001 0.000 0.312 32 A C -1.356 176.038 177.584 -0.317 0.000 1.113 32 A CA -0.568 51.222 52.037 -0.412 0.000 0.779 32 A CB 1.404 19.849 19.000 -0.924 0.000 1.307 32 A HN 0.842 nan 8.150 nan 0.000 0.436 33 I N -0.246 120.124 120.570 -0.334 0.000 2.775 33 I HA 0.514 4.685 4.170 0.001 0.000 0.295 33 I C -1.866 174.152 176.117 -0.164 0.000 1.287 33 I CA -0.576 60.633 61.300 -0.151 0.000 1.029 33 I CB 1.618 39.547 38.000 -0.118 0.000 1.282 33 I HN 0.667 nan 8.210 nan 0.000 0.426 34 Y N 5.038 125.311 120.300 -0.045 0.000 2.304 34 Y HA 0.344 4.896 4.550 0.002 0.000 0.328 34 Y C -0.676 175.268 175.900 0.073 0.000 1.123 34 Y CA 0.336 58.475 58.100 0.064 0.000 1.218 34 Y CB 1.104 39.790 38.460 0.378 0.000 1.207 34 Y HN 0.570 nan 8.280 nan 0.000 0.495 35 W N 2.240 123.520 121.300 -0.034 0.000 2.844 35 W HA 0.594 5.255 4.660 0.002 0.000 0.340 35 W C 0.255 176.788 176.519 0.023 0.000 1.093 35 W CA -0.159 57.150 57.345 -0.060 0.000 1.212 35 W CB 1.961 31.352 29.460 -0.115 0.000 1.422 35 W HN 0.652 nan 8.180 nan 0.000 0.515 36 G N 2.333 110.529 108.800 -1.006 0.000 2.705 36 G HA2 -0.205 3.756 3.960 0.001 0.000 0.193 36 G HA3 -0.205 3.756 3.960 0.001 0.000 0.193 36 G C 0.417 175.087 174.900 -0.383 0.000 1.015 36 G CA -0.014 44.573 45.100 -0.854 0.000 0.743 36 G HN 0.380 nan 8.290 nan 0.000 0.476 37 Q N 1.116 120.783 119.800 -0.222 0.000 2.155 37 Q HA 0.353 4.694 4.340 0.001 0.000 0.220 37 Q C 1.111 177.030 176.000 -0.135 0.000 0.819 37 Q CA 0.320 56.091 55.803 -0.053 0.000 1.032 37 Q CB 0.820 29.686 28.738 0.214 0.000 1.151 37 Q HN 0.592 nan 8.270 nan 0.000 0.487 38 G N 2.399 111.067 108.800 -0.221 0.000 2.432 38 G HA2 0.300 4.261 3.960 0.001 0.000 0.239 38 G HA3 0.300 4.261 3.960 0.001 0.000 0.239 38 G C -2.552 172.286 174.900 -0.103 0.000 1.291 38 G CA -0.495 44.504 45.100 -0.169 0.000 0.863 38 G HN -0.031 nan 8.290 nan 0.000 0.560 39 P HA 0.230 nan 4.420 nan 0.000 0.293 39 P C -0.391 176.889 177.300 -0.033 0.000 1.300 39 P CA -0.587 62.480 63.100 -0.056 0.000 0.792 39 P CB 0.906 32.567 31.700 -0.065 0.000 0.925 40 N N 1.430 120.120 118.700 -0.016 0.000 2.642 40 N HA -0.200 4.541 4.740 0.001 0.000 0.269 40 N C -0.396 175.123 175.510 0.015 0.000 1.073 40 N CA 0.886 53.935 53.050 -0.002 0.000 0.748 40 N CB -0.862 37.619 38.487 -0.011 0.000 0.894 40 N HN 0.601 nan 8.380 nan 0.000 0.548 41 Q N 0.454 120.277 119.800 0.039 0.000 2.307 41 Q HA 0.529 4.870 4.340 0.001 0.000 0.262 41 Q C -0.060 176.041 176.000 0.168 0.000 0.961 41 Q CA -0.818 55.050 55.803 0.108 0.000 0.882 41 Q CB 1.157 29.934 28.738 0.065 0.000 1.264 41 Q HN 0.364 nan 8.270 nan 0.000 0.446 42 L N 3.056 124.374 121.223 0.159 0.000 2.492 42 L HA 0.083 4.424 4.340 0.001 0.000 0.280 42 L C 0.969 177.998 176.870 0.265 0.000 1.240 42 L CA -0.142 54.718 54.840 0.034 0.000 0.831 42 L CB 0.094 41.912 42.059 -0.403 0.000 1.100 42 L HN 0.774 nan 8.230 nan 0.000 0.505 43 R N 1.379 121.957 120.500 0.130 0.000 2.738 43 R HA 0.054 4.395 4.340 0.001 0.000 0.268 43 R C 0.955 177.240 176.300 -0.024 0.000 1.062 43 R CA -0.700 55.508 56.100 0.178 0.000 1.158 43 R CB 0.308 30.651 30.300 0.071 0.000 1.046 43 R HN 0.468 nan 8.270 nan 0.000 0.493 44 L N 2.123 123.133 121.223 -0.356 0.000 2.079 44 L HA -0.230 4.111 4.340 0.001 0.000 0.210 44 L C 2.401 179.003 176.870 -0.448 0.000 1.081 44 L CA 2.511 56.763 54.840 -0.981 0.000 0.752 44 L CB -0.693 40.421 42.059 -1.574 0.000 0.896 44 L HN 0.993 nan 8.230 nan 0.000 0.433 45 S N -1.738 113.792 115.700 -0.284 0.000 2.383 45 S HA -0.355 4.116 4.470 0.001 0.000 0.229 45 S C 2.109 176.605 174.600 -0.174 0.000 1.030 45 S CA 1.460 59.543 58.200 -0.194 0.000 1.002 45 S CB -1.052 62.067 63.200 -0.135 0.000 0.829 45 S HN 0.796 nan 8.310 nan 0.000 0.467 46 H N 0.394 119.276 119.070 -0.314 0.000 2.353 46 H HA -0.019 4.538 4.556 0.002 0.000 0.300 46 H C 1.426 176.498 175.328 -0.425 0.000 1.090 46 H CA 2.024 57.830 56.048 -0.404 0.000 1.327 46 H CB -0.363 29.065 29.762 -0.557 0.000 1.383 46 H HN 0.490 nan 8.280 nan 0.000 0.508 47 F N -0.311 119.639 119.950 -0.001 0.000 2.407 47 F HA -0.037 4.491 4.527 0.001 0.000 0.299 47 F C 2.551 178.251 175.800 -0.166 0.000 1.097 47 F CA 0.437 58.394 58.000 -0.071 0.000 1.422 47 F CB -0.685 38.259 39.000 -0.094 0.000 1.067 47 F HN 0.319 nan 8.300 nan 0.000 0.539 48 c N -0.380 118.172 118.600 -0.081 0.000 2.419 48 c HA -0.154 4.417 4.570 0.001 0.000 0.281 48 c C 2.485 176.508 174.090 -0.111 0.000 1.336 48 c CA 0.690 56.950 56.329 -0.114 0.000 1.770 48 c CB -1.179 41.240 42.510 -0.151 0.000 1.929 48 c HN 0.474 nan 8.230 nan 0.000 0.509 49 Q N 0.442 120.148 119.800 -0.156 0.000 2.482 49 Q HA 0.014 4.355 4.340 0.001 0.000 0.209 49 Q C 0.590 176.498 176.000 -0.154 0.000 0.961 49 Q CA 0.483 56.176 55.803 -0.183 0.000 0.945 49 Q CB 0.069 28.638 28.738 -0.282 0.000 1.012 49 Q HN 0.701 nan 8.270 nan 0.000 0.515 50 E N 0.534 120.679 120.200 -0.093 0.000 2.081 50 E HA 0.064 4.415 4.350 0.001 0.000 0.276 50 E C 0.339 176.922 176.600 -0.029 0.000 0.950 50 E CA -0.216 56.160 56.400 -0.041 0.000 0.776 50 E CB 0.925 30.659 29.700 0.057 0.000 1.094 50 E HN 0.097 nan 8.360 nan 0.000 0.402 51 T N 0.934 115.465 114.554 -0.039 0.000 2.699 51 T HA -0.261 4.090 4.350 0.001 0.000 0.268 51 T C 1.950 176.634 174.700 -0.027 0.000 1.036 51 T CA 1.637 63.715 62.100 -0.036 0.000 1.147 51 T CB -0.303 68.543 68.868 -0.036 0.000 0.862 51 T HN 0.530 nan 8.240 nan 0.000 0.446 52 S N 1.845 117.533 115.700 -0.021 0.000 2.440 52 S HA -0.019 4.452 4.470 0.001 0.000 0.238 52 S C 0.786 175.374 174.600 -0.020 0.000 1.010 52 S CA 0.359 58.549 58.200 -0.017 0.000 0.972 52 S CB -1.079 62.112 63.200 -0.015 0.000 0.774 52 S HN 0.525 nan 8.310 nan 0.000 0.501 53 L N 2.059 123.266 121.223 -0.027 0.000 2.281 53 L HA 0.410 4.751 4.340 0.001 0.000 0.285 53 L C 0.499 177.324 176.870 -0.075 0.000 1.074 53 L CA -0.608 54.200 54.840 -0.053 0.000 0.817 53 L CB 0.716 42.740 42.059 -0.058 0.000 1.168 53 L HN -0.005 nan 8.230 nan 0.000 0.434 54 D N 3.058 123.401 120.400 -0.094 0.000 2.262 54 D HA 0.256 4.896 4.640 0.001 0.000 0.212 54 D C 0.399 176.595 176.300 -0.173 0.000 0.964 54 D CA 1.179 55.115 54.000 -0.106 0.000 0.875 54 D CB 0.824 41.580 40.800 -0.074 0.000 0.996 54 D HN 0.341 nan 8.370 nan 0.000 0.497 55 I N 1.418 121.848 120.570 -0.233 0.000 2.534 55 I HA 0.257 4.428 4.170 0.001 0.000 0.288 55 I C -0.846 175.076 176.117 -0.325 0.000 1.077 55 I CA -0.537 60.580 61.300 -0.305 0.000 1.051 55 I CB 3.042 40.781 38.000 -0.435 0.000 1.234 55 I HN -0.288 nan 8.210 nan 0.000 0.425 56 I N 5.167 125.576 120.570 -0.268 0.000 2.382 56 I HA 0.327 4.497 4.170 0.001 0.000 0.286 56 I C -0.718 175.240 176.117 -0.265 0.000 1.002 56 I CA -0.561 60.587 61.300 -0.253 0.000 1.135 56 I CB 1.545 39.432 38.000 -0.189 0.000 1.288 56 I HN 0.557 nan 8.210 nan 0.000 0.448 57 N N 7.713 126.171 118.700 -0.404 0.000 2.422 57 N HA 0.428 5.169 4.740 0.001 0.000 0.266 57 N C -0.358 175.020 175.510 -0.220 0.000 1.007 57 N CA -0.314 52.474 53.050 -0.438 0.000 0.941 57 N CB 2.325 40.191 38.487 -1.035 0.000 1.115 57 N HN 0.490 nan 8.380 nan 0.000 0.492 58 I N 1.370 121.910 120.570 -0.051 0.000 2.301 58 I HA 0.232 4.403 4.170 0.001 0.000 0.292 58 I C 1.022 177.180 176.117 0.068 0.000 1.046 58 I CA -0.538 60.829 61.300 0.113 0.000 1.282 58 I CB 0.913 39.003 38.000 0.150 0.000 1.409 58 I HN 0.352 nan 8.210 nan 0.000 0.484 59 G N 6.174 114.874 108.800 -0.166 0.000 2.343 59 G HA2 0.697 4.658 3.960 0.001 0.000 0.319 59 G HA3 0.697 4.658 3.960 0.001 0.000 0.319 59 G C -1.131 173.731 174.900 -0.064 0.000 1.126 59 G CA -0.125 44.445 45.100 -0.883 0.000 0.889 59 G HN 0.349 nan 8.290 nan 0.000 0.457 60 F N 0.378 120.365 119.950 0.063 0.000 2.662 60 F HA 0.449 4.976 4.527 0.001 0.000 0.312 60 F C -0.220 175.570 175.800 -0.016 0.000 1.113 60 F CA -1.155 56.904 58.000 0.097 0.000 0.951 60 F CB 2.007 41.052 39.000 0.076 0.000 1.344 60 F HN 0.164 nan 8.300 nan 0.000 0.462 61 I N 3.383 124.190 120.570 0.395 0.000 2.276 61 I HA 0.145 4.316 4.170 0.001 0.000 0.290 61 I C 0.400 176.784 176.117 0.444 0.000 1.109 61 I CA -0.131 61.381 61.300 0.352 0.000 1.229 61 I CB 0.073 38.283 38.000 0.350 0.000 1.452 61 I HN 0.595 nan 8.210 nan 0.000 0.497 62 N N 4.915 123.771 118.700 0.261 0.000 2.388 62 N HA -0.090 4.651 4.740 0.001 0.000 0.176 62 N C -0.151 175.156 175.510 -0.337 0.000 1.062 62 N CA 0.336 53.355 53.050 -0.052 0.000 0.895 62 N CB 0.037 38.392 38.487 -0.221 0.000 1.018 62 N HN 0.335 nan 8.380 nan 0.000 0.456 63 Y N 0.661 121.061 120.300 0.167 0.000 2.335 63 Y HA 0.419 4.970 4.550 0.001 0.000 0.339 63 Y C -0.340 175.741 175.900 0.301 0.000 0.987 63 Y CA -1.053 57.107 58.100 0.100 0.000 1.140 63 Y CB 0.746 39.232 38.460 0.044 0.000 1.173 63 Y HN -0.232 nan 8.280 nan 0.000 0.486 64 F N 4.578 124.536 119.950 0.013 0.000 2.425 64 F HA 0.342 4.870 4.527 0.002 0.000 0.331 64 F C -1.370 174.268 175.800 -0.272 0.000 1.085 64 F CA -3.599 54.259 58.000 -0.235 0.000 1.028 64 F CB 1.164 40.177 39.000 0.021 0.000 1.177 64 F HN 0.322 nan 8.300 nan 0.000 0.487 65 P HA -0.174 nan 4.420 nan 0.000 0.218 65 P C 0.840 178.193 177.300 0.088 0.000 1.148 65 P CA 1.538 64.542 63.100 -0.160 0.000 0.822 65 P CB 0.390 31.920 31.700 -0.283 0.000 0.784 66 D N -0.003 120.457 120.400 0.100 0.000 2.144 66 D HA -0.092 4.548 4.640 0.001 0.000 0.199 66 D C 1.647 178.033 176.300 0.144 0.000 0.984 66 D CA 1.301 55.403 54.000 0.170 0.000 0.834 66 D CB -0.124 40.751 40.800 0.125 0.000 0.955 66 D HN 0.292 nan 8.370 nan 0.000 0.465 67 M N -1.235 118.417 119.600 0.088 0.000 2.496 67 M HA 0.322 4.803 4.480 0.001 0.000 0.330 67 M C -0.241 176.069 176.300 0.018 0.000 1.133 67 M CA -0.148 55.176 55.300 0.041 0.000 0.964 67 M CB 0.442 33.063 32.600 0.034 0.000 1.401 67 M HN -0.380 nan 8.290 nan 0.000 0.520 68 S N 2.301 118.003 115.700 0.003 0.000 2.578 68 S HA 0.741 5.212 4.470 0.001 0.000 0.301 68 S C -2.590 171.946 174.600 -0.106 0.000 1.091 68 S CA -0.897 57.290 58.200 -0.021 0.000 1.032 68 S CB 1.685 64.915 63.200 0.050 0.000 1.064 68 S HN 0.159 nan 8.310 nan 0.000 0.508 69 P HA 0.118 nan 4.420 nan 0.000 0.260 69 P C 0.824 178.032 177.300 -0.154 0.000 1.172 69 P CA 1.155 64.163 63.100 -0.152 0.000 0.760 69 P CB -0.091 31.525 31.700 -0.139 0.000 0.773 70 G N 3.334 112.006 108.800 -0.213 0.000 2.148 70 G HA2 -0.304 3.656 3.960 0.001 0.000 0.254 70 G HA3 -0.304 3.656 3.960 0.001 0.000 0.254 70 G C 0.466 175.399 174.900 0.054 0.000 0.981 70 G CA 0.223 45.219 45.100 -0.173 0.000 0.670 70 G HN 0.755 nan 8.290 nan 0.000 0.528 71 H N -3.019 116.103 119.070 0.087 0.000 2.822 71 H HA -0.145 4.412 4.556 0.001 0.000 0.295 71 H C 0.336 175.765 175.328 0.168 0.000 1.151 71 H CA 1.575 57.683 56.048 0.100 0.000 1.151 71 H CB -1.480 28.333 29.762 0.084 0.000 1.343 71 H HN 0.630 nan 8.280 nan 0.000 0.382 72 W N 1.952 123.180 121.300 -0.120 0.000 2.438 72 W HA 0.357 5.018 4.660 0.001 0.000 0.324 72 W C -1.871 174.412 176.519 -0.394 0.000 1.119 72 W CA -2.191 54.968 57.345 -0.310 0.000 1.221 72 W CB 0.529 29.926 29.460 -0.105 0.000 1.253 72 W HN -0.045 nan 8.180 nan 0.000 0.555 73 P HA 0.381 nan 4.420 nan 0.000 0.274 73 P C -0.204 177.154 177.300 0.097 0.000 1.256 73 P CA -0.089 62.859 63.100 -0.252 0.000 0.795 73 P CB 1.228 32.713 31.700 -0.359 0.000 1.038 74 G N -0.737 108.225 108.800 0.271 0.000 2.605 74 G HA2 0.633 4.594 3.960 0.001 0.000 0.296 74 G HA3 0.633 4.594 3.960 0.001 0.000 0.296 74 G C -1.104 174.041 174.900 0.408 0.000 1.304 74 G CA -0.570 44.737 45.100 0.346 0.000 0.941 74 G HN 0.690 nan 8.290 nan 0.000 0.475 75 S N -0.421 115.475 115.700 0.325 0.000 2.685 75 S HA 0.780 5.251 4.470 0.001 0.000 0.282 75 S C -1.277 173.320 174.600 -0.004 0.000 1.159 75 S CA -0.920 57.352 58.200 0.119 0.000 0.833 75 S CB 2.510 65.760 63.200 0.084 0.000 1.151 75 S HN 0.933 nan 8.310 nan 0.000 0.485 76 N N -0.209 118.265 118.700 -0.376 0.000 2.521 76 N HA 0.355 5.096 4.740 0.001 0.000 0.269 76 N C -2.252 172.920 175.510 -0.564 0.000 1.079 76 N CA -0.332 52.580 53.050 -0.232 0.000 0.980 76 N CB 1.458 39.963 38.487 0.029 0.000 1.667 76 N HN 0.608 nan 8.380 nan 0.000 0.498 77 F N 2.351 122.385 119.950 0.141 0.000 2.688 77 F HA 0.397 4.925 4.527 0.002 0.000 0.376 77 F C 1.332 177.092 175.800 -0.067 0.000 1.428 77 F CA 0.311 58.325 58.000 0.023 0.000 1.156 77 F CB 0.579 39.629 39.000 0.083 0.000 1.141 77 F HN 0.784 nan 8.300 nan 0.000 0.521 78 G N 1.789 110.637 108.800 0.080 0.000 2.574 78 G HA2 -0.390 3.571 3.960 0.001 0.000 0.286 78 G HA3 -0.390 3.571 3.960 0.001 0.000 0.286 78 G C 0.524 175.454 174.900 0.051 0.000 1.212 78 G CA 0.181 45.292 45.100 0.020 0.000 0.979 78 G HN 0.640 nan 8.290 nan 0.000 0.557 84 S N 0.645 116.369 115.700 0.040 0.000 2.572 84 S HA 0.537 5.008 4.470 0.001 0.000 0.279 84 S C 0.387 174.960 174.600 -0.045 0.000 1.341 84 S CA 0.443 58.641 58.200 -0.003 0.000 1.043 84 S CB 0.872 64.067 63.200 -0.007 0.000 0.887 84 S HN 1.348 nan 8.310 nan 0.000 0.516 85 V N 2.782 122.654 119.914 -0.070 0.000 3.040 85 V HA 0.609 4.729 4.120 0.001 0.000 0.312 85 V C -1.396 174.634 176.094 -0.107 0.000 1.115 85 V CA -1.231 61.027 62.300 -0.069 0.000 0.998 85 V CB 0.877 32.704 31.823 0.007 0.000 1.042 85 V HN 0.787 nan 8.190 nan 0.000 0.433 86 Y N 1.444 121.807 120.300 0.105 0.000 2.442 86 Y HA 0.495 5.046 4.550 0.001 0.000 0.330 86 Y C 0.554 176.410 175.900 -0.074 0.000 1.129 86 Y CA 0.073 58.221 58.100 0.079 0.000 1.365 86 Y CB 1.038 39.658 38.460 0.267 0.000 1.233 86 Y HN 0.529 nan 8.280 nan 0.000 0.529 87 V N 3.762 123.718 119.914 0.071 0.000 2.370 87 V HA 0.217 4.338 4.120 0.001 0.000 0.283 87 V C 0.301 176.324 176.094 -0.118 0.000 1.023 87 V CA -1.207 61.056 62.300 -0.062 0.000 0.857 87 V CB 1.160 32.960 31.823 -0.039 0.000 0.985 87 V HN 0.803 nan 8.190 nan 0.000 0.443 88 T N 4.452 118.826 114.554 -0.300 0.000 2.908 88 T HA -0.058 4.293 4.350 0.001 0.000 0.325 88 T C 1.478 176.109 174.700 -0.116 0.000 1.092 88 T CA 0.584 62.494 62.100 -0.317 0.000 1.125 88 T CB 0.037 68.660 68.868 -0.408 0.000 1.016 88 T HN 0.865 nan 8.240 nan 0.000 0.550 89 N N 1.725 120.395 118.700 -0.051 0.000 2.073 89 N HA -0.172 4.568 4.740 0.001 0.000 0.199 89 N C 0.955 176.453 175.510 -0.021 0.000 1.023 89 N CA 1.861 54.907 53.050 -0.006 0.000 0.880 89 N CB -0.081 38.421 38.487 0.025 0.000 1.052 89 N HN 0.665 nan 8.380 nan 0.000 0.449 90 D N -0.974 119.403 120.400 -0.037 0.000 2.358 90 D HA 0.183 4.824 4.640 0.001 0.000 0.224 90 D C 0.605 176.875 176.300 -0.050 0.000 1.123 90 D CA 0.224 54.204 54.000 -0.033 0.000 0.833 90 D CB 0.023 40.810 40.800 -0.022 0.000 0.946 90 D HN 0.369 nan 8.370 nan 0.000 0.505 91 G N 0.729 109.488 108.800 -0.067 0.000 2.291 91 G HA2 -0.223 3.738 3.960 0.001 0.000 0.271 91 G HA3 -0.223 3.738 3.960 0.001 0.000 0.271 91 G C -0.094 174.752 174.900 -0.091 0.000 1.099 91 G CA -0.285 44.774 45.100 -0.068 0.000 0.919 91 G HN 0.274 nan 8.290 nan 0.000 0.496 92 V N 0.609 120.440 119.914 -0.138 0.000 2.357 92 V HA 0.455 4.576 4.120 0.001 0.000 0.284 92 V C 0.957 176.937 176.094 -0.189 0.000 1.018 92 V CA -0.966 61.237 62.300 -0.161 0.000 0.841 92 V CB 1.783 33.492 31.823 -0.191 0.000 0.991 92 V HN 0.321 nan 8.190 nan 0.000 0.437 93 V N 5.516 125.349 119.914 -0.135 0.000 2.485 93 V HA 0.170 4.290 4.120 0.001 0.000 0.287 93 V C 1.090 177.105 176.094 -0.132 0.000 1.022 93 V CA 0.360 62.590 62.300 -0.115 0.000 1.067 93 V CB 1.070 32.846 31.823 -0.078 0.000 0.967 93 V HN 1.080 nan 8.190 nan 0.000 0.479 94 T N 4.051 118.534 114.554 -0.119 0.000 2.862 94 T HA 0.506 4.857 4.350 0.001 0.000 0.276 94 T C -0.077 174.612 174.700 -0.018 0.000 0.974 94 T CA -0.801 61.260 62.100 -0.065 0.000 0.966 94 T CB 1.371 70.251 68.868 0.020 0.000 1.072 94 T HN 0.549 nan 8.240 nan 0.000 0.538 99 G N 0.948 109.667 108.800 -0.135 0.000 4.098 99 G HA2 0.400 4.361 3.960 0.001 0.000 0.300 99 G HA3 0.400 4.361 3.960 0.001 0.000 0.300 99 G C -0.227 174.602 174.900 -0.118 0.000 1.187 99 G CA 0.067 45.082 45.100 -0.141 0.000 0.964 99 G HN 0.526 nan 8.290 nan 0.000 0.559 100 c N 1.590 120.136 118.600 -0.090 0.000 2.364 100 c HA 0.369 4.940 4.570 0.001 0.000 0.405 100 c C 1.432 175.545 174.090 0.039 0.000 1.122 100 c CA -0.938 55.470 56.329 0.131 0.000 1.601 100 c CB -1.325 41.449 42.510 0.441 0.000 1.601 100 c HN 0.599 nan 8.230 nan 0.000 0.509 101 H N 0.244 119.404 119.070 0.149 0.000 2.333 101 H HA -0.001 4.556 4.556 0.001 0.000 0.302 101 H C 0.816 176.175 175.328 0.052 0.000 1.075 101 H CA 0.973 57.080 56.048 0.098 0.000 1.348 101 H CB 0.251 30.060 29.762 0.079 0.000 1.393 101 H HN 0.626 nan 8.280 nan 0.000 0.509 102 Q N 0.266 120.171 119.800 0.175 0.000 2.259 102 Q HA 0.379 4.719 4.340 0.001 0.000 0.249 102 Q C 0.401 176.420 176.000 0.031 0.000 0.914 102 Q CA 0.059 55.911 55.803 0.081 0.000 0.904 102 Q CB 2.112 30.913 28.738 0.105 0.000 1.213 102 Q HN 0.319 nan 8.270 nan 0.000 0.428 103 I N -1.064 119.443 120.570 -0.106 0.000 4.405 103 I HA -0.372 3.799 4.170 0.001 0.000 0.204 103 I C 1.344 177.245 176.117 -0.360 0.000 0.881 103 I CA 0.194 61.323 61.300 -0.284 0.000 1.592 103 I CB -0.965 36.770 38.000 -0.442 0.000 2.703 103 I HN 0.585 nan 8.210 nan 0.000 0.711 104 M N 1.804 121.277 119.600 -0.212 0.000 2.108 104 M HA -0.176 4.304 4.480 0.001 0.000 0.261 104 M C 1.923 178.182 176.300 -0.069 0.000 1.066 104 M CA 2.221 57.462 55.300 -0.098 0.000 1.107 104 M CB -0.063 32.570 32.600 0.054 0.000 1.356 104 M HN 0.302 nan 8.290 nan 0.000 0.406 105 E N 0.544 120.712 120.200 -0.052 0.000 2.046 105 E HA -0.153 4.197 4.350 0.001 0.000 0.190 105 E C 1.702 178.244 176.600 -0.096 0.000 0.982 105 E CA 1.448 57.820 56.400 -0.048 0.000 0.800 105 E CB -0.594 29.090 29.700 -0.027 0.000 0.756 105 E HN 0.605 nan 8.360 nan 0.000 0.449 106 D N 1.097 121.406 120.400 -0.152 0.000 2.091 106 D HA -0.029 4.612 4.640 0.001 0.000 0.199 106 D C 2.227 178.395 176.300 -0.220 0.000 0.980 106 D CA 0.395 54.273 54.000 -0.202 0.000 0.831 106 D CB -0.374 40.253 40.800 -0.287 0.000 0.987 106 D HN 0.091 nan 8.370 nan 0.000 0.460 107 I N 1.447 121.863 120.570 -0.258 0.000 2.195 107 I HA -0.322 3.849 4.170 0.001 0.000 0.232 107 I C -0.621 175.417 176.117 -0.131 0.000 0.986 107 I CA 1.846 63.021 61.300 -0.208 0.000 1.283 107 I CB -2.000 35.876 38.000 -0.207 0.000 0.990 107 I HN 0.070 nan 8.210 nan 0.000 0.390 108 P HA -0.150 nan 4.420 nan 0.000 0.218 108 P C 1.759 179.016 177.300 -0.072 0.000 1.146 108 P CA 1.557 64.620 63.100 -0.062 0.000 0.813 108 P CB -0.133 31.544 31.700 -0.039 0.000 0.778 109 I N -0.980 119.537 120.570 -0.088 0.000 2.118 109 I HA -0.323 3.848 4.170 0.001 0.000 0.241 109 I C 2.419 178.476 176.117 -0.101 0.000 1.070 109 I CA 1.622 62.866 61.300 -0.093 0.000 1.327 109 I CB -1.181 36.754 38.000 -0.108 0.000 1.034 109 I HN 0.045 nan 8.210 nan 0.000 0.405 110 c N 0.061 118.586 118.600 -0.126 0.000 2.425 110 c HA -0.168 4.403 4.570 0.001 0.000 0.277 110 c C 2.890 176.922 174.090 -0.097 0.000 1.280 110 c CA 0.940 57.195 56.329 -0.123 0.000 1.744 110 c CB -1.083 41.332 42.510 -0.158 0.000 1.989 110 c HN 0.529 nan 8.230 nan 0.000 0.491 111 Q N 0.426 120.175 119.800 -0.085 0.000 2.049 111 Q HA -0.051 4.290 4.340 0.001 0.000 0.198 111 Q C 2.511 178.478 176.000 -0.056 0.000 0.971 111 Q CA 1.483 57.246 55.803 -0.066 0.000 0.833 111 Q CB -0.376 28.330 28.738 -0.052 0.000 0.896 111 Q HN 0.686 nan 8.270 nan 0.000 0.434 112 A N 1.021 123.808 122.820 -0.054 0.000 2.042 112 A HA -0.197 4.124 4.320 0.001 0.000 0.222 112 A C 2.000 179.553 177.584 -0.051 0.000 1.167 112 A CA 1.726 53.734 52.037 -0.048 0.000 0.649 112 A CB -0.578 18.392 19.000 -0.050 0.000 0.809 112 A HN 0.384 nan 8.150 nan 0.000 0.457 113 A N -2.205 120.579 122.820 -0.060 0.000 2.379 113 A HA 0.455 4.775 4.320 0.001 0.000 0.236 113 A C 1.721 179.273 177.584 -0.054 0.000 1.272 113 A CA 0.988 52.989 52.037 -0.060 0.000 0.886 113 A CB -0.873 18.084 19.000 -0.072 0.000 0.962 113 A HN 1.892 nan 8.150 nan 0.000 0.504 114 G N -0.132 108.638 108.800 -0.050 0.000 2.184 114 G HA2 -0.287 3.674 3.960 0.001 0.000 0.264 114 G HA3 -0.287 3.674 3.960 0.001 0.000 0.264 114 G C 0.174 175.041 174.900 -0.056 0.000 0.975 114 G CA 0.711 45.785 45.100 -0.043 0.000 0.642 114 G HN 0.655 nan 8.290 nan 0.000 0.536 115 K N -0.199 120.157 120.400 -0.072 0.000 2.098 115 K HA 0.697 5.018 4.320 0.001 0.000 0.258 115 K C -0.333 176.203 176.600 -0.106 0.000 0.973 115 K CA -0.778 55.452 56.287 -0.095 0.000 0.898 115 K CB 1.033 33.472 32.500 -0.103 0.000 1.057 115 K HN -0.040 nan 8.250 nan 0.000 0.447 116 K N 1.179 121.497 120.400 -0.136 0.000 2.244 116 K HA 0.332 4.653 4.320 0.001 0.000 0.260 116 K C -1.253 175.272 176.600 -0.125 0.000 0.951 116 K CA -0.637 55.567 56.287 -0.138 0.000 0.826 116 K CB 1.862 34.225 32.500 -0.228 0.000 1.108 116 K HN 0.340 nan 8.250 nan 0.000 0.433 117 V N 5.125 124.992 119.914 -0.078 0.000 2.326 117 V HA 0.408 4.529 4.120 0.001 0.000 0.281 117 V C -0.365 175.702 176.094 -0.044 0.000 1.015 117 V CA -0.896 61.358 62.300 -0.076 0.000 0.823 117 V CB 0.438 32.208 31.823 -0.089 0.000 1.009 117 V HN 0.525 nan 8.190 nan 0.000 0.436 118 L N 5.031 126.222 121.223 -0.053 0.000 2.325 118 L HA 0.574 4.914 4.340 0.001 0.000 0.279 118 L C -0.359 176.485 176.870 -0.044 0.000 1.054 118 L CA -0.741 54.077 54.840 -0.037 0.000 0.804 118 L CB 1.624 43.730 42.059 0.079 0.000 1.200 118 L HN 0.455 nan 8.230 nan 0.000 0.436 119 L N 2.265 123.453 121.223 -0.059 0.000 2.264 119 L HA 0.380 4.720 4.340 0.001 0.000 0.289 119 L C 0.142 177.071 176.870 0.097 0.000 1.044 119 L CA 0.466 55.324 54.840 0.030 0.000 0.807 119 L CB 1.532 43.580 42.059 -0.019 0.000 1.192 119 L HN 0.563 nan 8.230 nan 0.000 0.425 120 S N 5.278 121.056 115.700 0.129 0.000 2.537 120 S HA 0.553 5.024 4.470 0.001 0.000 0.275 120 S C -0.091 174.719 174.600 0.350 0.000 1.272 120 S CA -0.576 57.770 58.200 0.243 0.000 1.050 120 S CB 0.150 63.532 63.200 0.304 0.000 0.961 120 S HN 0.550 nan 8.310 nan 0.000 0.496 121 I N 5.121 125.807 120.570 0.192 0.000 2.297 121 I HA 0.496 4.667 4.170 0.001 0.000 0.291 121 I C 1.161 177.423 176.117 0.242 0.000 1.033 121 I CA 0.113 61.465 61.300 0.086 0.000 1.253 121 I CB 0.529 38.230 38.000 -0.498 0.000 1.396 121 I HN 0.985 nan 8.210 nan 0.000 0.476 122 G N 4.309 113.303 108.800 0.323 0.000 1.819 122 G HA2 0.197 4.158 3.960 0.001 0.000 0.217 122 G HA3 0.197 4.158 3.960 0.001 0.000 0.217 122 G C 0.322 174.771 174.900 -0.751 0.000 1.982 122 G CA 0.098 45.220 45.100 0.036 0.000 1.468 122 G HN 1.354 nan 8.290 nan 0.000 0.474 123 G N -0.648 107.323 108.800 -1.382 0.000 2.660 123 G HA2 0.337 4.298 3.960 0.001 0.000 0.215 123 G HA3 0.337 4.298 3.960 0.001 0.000 0.215 123 G C 1.049 175.519 174.900 -0.716 0.000 1.345 123 G CA 1.676 45.691 45.100 -1.808 0.000 0.877 123 G HN 2.232 nan 8.290 nan 0.000 0.549 124 A N -1.431 121.130 122.820 -0.431 0.000 1.984 124 A HA 0.543 4.864 4.320 0.001 0.000 0.214 124 A C 0.843 178.383 177.584 -0.074 0.000 1.173 124 A CA 2.022 53.960 52.037 -0.166 0.000 0.673 124 A CB 0.060 19.049 19.000 -0.018 0.000 0.830 124 A HN 1.717 nan 8.150 nan 0.000 0.453 125 Y N 1.082 121.262 120.300 -0.200 0.000 2.376 125 Y HA 0.544 5.095 4.550 0.001 0.000 0.340 125 Y C -2.630 173.095 175.900 -0.291 0.000 0.965 125 Y CA -2.734 55.260 58.100 -0.177 0.000 1.078 125 Y CB 2.027 40.441 38.460 -0.077 0.000 1.193 125 Y HN 0.074 nan 8.280 nan 0.000 0.452 126 P HA 0.319 nan 4.420 nan 0.000 0.278 126 P C -2.600 174.356 177.300 -0.573 0.000 1.266 126 P CA -1.734 60.676 63.100 -1.151 0.000 0.807 126 P CB 1.268 32.359 31.700 -1.015 0.000 1.094 127 P HA 0.068 nan 4.420 nan 0.000 0.262 127 P C 0.206 177.372 177.300 -0.223 0.000 1.304 127 P CA 0.547 63.498 63.100 -0.249 0.000 0.859 127 P CB 0.107 31.704 31.700 -0.172 0.000 1.310 128 D N -2.037 118.211 120.400 -0.254 0.000 2.433 128 D HA 0.011 4.652 4.640 0.001 0.000 0.211 128 D C 0.179 176.379 176.300 -0.166 0.000 1.114 128 D CA 0.057 53.953 54.000 -0.174 0.000 0.837 128 D CB -0.026 40.688 40.800 -0.142 0.000 0.984 128 D HN 0.021 nan 8.370 nan 0.000 0.505 129 Q N 1.046 120.670 119.800 -0.293 0.000 2.352 129 Q HA 0.386 4.726 4.340 0.001 0.000 0.260 129 Q C 0.359 176.273 176.000 -0.144 0.000 0.976 129 Q CA 0.121 55.706 55.803 -0.364 0.000 0.881 129 Q CB 1.679 29.855 28.738 -0.937 0.000 1.235 129 Q HN 0.351 nan 8.270 nan 0.000 0.419 130 S N 1.265 117.035 115.700 0.117 0.000 2.643 130 S HA 0.663 5.134 4.470 0.001 0.000 0.270 130 S C -0.485 174.378 174.600 0.438 0.000 1.166 130 S CA -0.837 57.558 58.200 0.325 0.000 0.815 130 S CB 0.830 64.148 63.200 0.197 0.000 1.139 130 S HN 0.449 nan 8.310 nan 0.000 0.472 131 I N 0.463 121.261 120.570 0.380 0.000 3.223 131 I HA 0.474 4.644 4.170 0.001 0.000 0.317 131 I C 0.227 176.516 176.117 0.286 0.000 1.050 131 I CA -0.821 60.663 61.300 0.307 0.000 1.069 131 I CB 0.910 38.963 38.000 0.088 0.000 1.406 131 I HN 0.684 nan 8.210 nan 0.000 0.596 132 L N 0.998 122.414 121.223 0.321 0.000 4.114 132 L HA 0.010 4.350 4.340 0.001 0.000 0.398 132 L C 0.987 178.092 176.870 0.392 0.000 1.159 132 L CA 0.314 55.282 54.840 0.213 0.000 1.399 132 L CB 0.467 42.576 42.059 0.083 0.000 1.605 132 L HN 0.826 nan 8.230 nan 0.000 0.629 133 S N 0.128 116.118 115.700 0.482 0.000 3.023 133 S HA -0.345 4.126 4.470 0.001 0.000 0.318 133 S C 1.145 175.847 174.600 0.170 0.000 1.285 133 S CA 1.828 60.211 58.200 0.305 0.000 1.050 133 S CB -1.160 62.324 63.200 0.472 0.000 1.161 133 S HN 0.686 nan 8.310 nan 0.000 0.702 134 E N 1.654 121.929 120.200 0.125 0.000 2.241 134 E HA -0.178 4.172 4.350 0.001 0.000 0.244 134 E C 0.764 177.375 176.600 0.019 0.000 1.070 134 E CA 1.800 58.225 56.400 0.042 0.000 0.998 134 E CB -0.751 28.948 29.700 -0.001 0.000 0.879 134 E HN 0.790 nan 8.360 nan 0.000 0.501 135 D N -1.086 119.315 120.400 0.002 0.000 2.887 135 D HA -0.079 4.562 4.640 0.001 0.000 0.186 135 D C -0.298 175.986 176.300 -0.026 0.000 1.017 135 D CA 0.665 54.656 54.000 -0.015 0.000 0.828 135 D CB -1.534 39.258 40.800 -0.013 0.000 0.974 135 D HN 0.266 nan 8.370 nan 0.000 0.444 136 S N -0.428 115.254 115.700 -0.031 0.000 4.046 136 S HA -0.282 4.189 4.470 0.001 0.000 0.572 136 S C 1.801 176.397 174.600 -0.005 0.000 2.022 136 S CA 2.451 60.638 58.200 -0.022 0.000 4.201 136 S CB -1.384 61.796 63.200 -0.034 0.000 0.438 136 S HN 1.857 nan 8.310 nan 0.000 0.618 137 A N 0.139 122.969 122.820 0.016 0.000 5.197 137 A HA -0.343 3.977 4.320 0.001 0.000 0.365 137 A C 1.780 179.348 177.584 -0.027 0.000 1.556 137 A CA 3.470 55.511 52.037 0.006 0.000 0.700 137 A CB -1.977 17.015 19.000 -0.014 0.000 1.540 137 A HN 1.855 nan 8.150 nan 0.000 0.422 138 V N 0.653 120.518 119.914 -0.080 0.000 3.244 138 V HA -0.059 4.061 4.120 0.001 0.000 0.273 138 V C 2.622 178.653 176.094 -0.106 0.000 1.180 138 V CA 2.344 64.562 62.300 -0.138 0.000 1.182 138 V CB -1.677 30.052 31.823 -0.156 0.000 0.796 138 V HN 1.151 nan 8.190 nan 0.000 0.543 139 A N -0.588 122.214 122.820 -0.029 0.000 1.970 139 A HA -0.096 4.225 4.320 0.001 0.000 0.216 139 A C 2.002 179.649 177.584 0.105 0.000 1.170 139 A CA 0.874 52.922 52.037 0.019 0.000 0.645 139 A CB -0.485 18.527 19.000 0.020 0.000 0.816 139 A HN 0.453 nan 8.150 nan 0.000 0.447 140 F N 1.271 121.158 119.950 -0.105 0.000 2.126 140 F HA -0.125 4.402 4.527 0.001 0.000 0.299 140 F C 2.506 178.181 175.800 -0.208 0.000 1.096 140 F CA 0.695 58.615 58.000 -0.135 0.000 1.255 140 F CB -0.853 38.052 39.000 -0.157 0.000 0.997 140 F HN 0.276 nan 8.300 nan 0.000 0.479 141 A N -0.786 121.874 122.820 -0.267 0.000 1.872 141 A HA -0.118 4.203 4.320 0.001 0.000 0.214 141 A C 2.218 179.466 177.584 -0.561 0.000 1.187 141 A CA 2.002 53.474 52.037 -0.942 0.000 0.614 141 A CB -1.300 17.006 19.000 -1.156 0.000 0.826 141 A HN 0.373 nan 8.150 nan 0.000 0.442 142 T N -0.332 114.075 114.554 -0.245 0.000 2.635 142 T HA -0.197 4.153 4.350 0.001 0.000 0.267 142 T C 1.646 176.393 174.700 0.079 0.000 1.040 142 T CA 1.766 63.837 62.100 -0.049 0.000 1.156 142 T CB -0.495 68.348 68.868 -0.041 0.000 0.863 142 T HN 0.443 nan 8.240 nan 0.000 0.430 143 F N 1.706 121.629 119.950 -0.044 0.000 2.126 143 F HA -0.036 4.492 4.527 0.002 0.000 0.299 143 F C 1.890 177.710 175.800 0.032 0.000 1.096 143 F CA 1.111 59.079 58.000 -0.054 0.000 1.255 143 F CB -0.463 38.480 39.000 -0.095 0.000 0.997 143 F HN 0.075 nan 8.300 nan 0.000 0.479 144 L N -1.393 120.097 121.223 0.445 0.000 2.240 144 L HA -0.173 4.167 4.340 0.001 0.000 0.211 144 L C 2.437 179.565 176.870 0.430 0.000 1.106 144 L CA 0.607 55.743 54.840 0.493 0.000 0.793 144 L CB -0.899 41.354 42.059 0.323 0.000 0.927 144 L HN 0.443 nan 8.230 nan 0.000 0.446 145 W N 1.673 123.048 121.300 0.124 0.000 2.338 145 W HA -0.183 4.478 4.660 0.001 0.000 0.325 145 W C 2.141 178.716 176.519 0.094 0.000 1.206 145 W CA 1.834 59.286 57.345 0.178 0.000 1.257 145 W CB -0.524 28.988 29.460 0.086 0.000 1.184 145 W HN 0.178 nan 8.180 nan 0.000 0.456 146 G N 0.472 109.269 108.800 -0.004 0.000 2.547 146 G HA2 -0.324 3.637 3.960 0.001 0.000 0.221 146 G HA3 -0.324 3.637 3.960 0.001 0.000 0.221 146 G C 1.528 176.247 174.900 -0.300 0.000 1.140 146 G CA 1.973 46.944 45.100 -0.214 0.000 0.760 146 G HN 0.467 nan 8.290 nan 0.000 0.583 147 A N -1.177 121.444 122.820 -0.332 0.000 2.030 147 A HA 0.522 4.843 4.320 0.001 0.000 0.215 147 A C 1.891 179.164 177.584 -0.520 0.000 1.164 147 A CA 0.815 52.533 52.037 -0.532 0.000 0.697 147 A CB 0.006 18.524 19.000 -0.804 0.000 0.827 147 A HN 0.297 nan 8.150 nan 0.000 0.457 148 F N -0.935 119.011 119.950 -0.007 0.000 2.667 148 F HA 0.303 4.831 4.527 0.001 0.000 0.288 148 F C 1.875 177.714 175.800 0.064 0.000 1.086 148 F CA -0.012 58.047 58.000 0.099 0.000 1.297 148 F CB -0.353 38.826 39.000 0.298 0.000 1.059 148 F HN 0.226 nan 8.300 nan 0.000 0.624 149 G N 0.347 109.201 108.800 0.090 0.000 2.489 149 G HA2 0.317 4.278 3.960 0.001 0.000 0.271 149 G HA3 0.317 4.278 3.960 0.001 0.000 0.271 149 G C -2.194 172.419 174.900 -0.478 0.000 1.427 149 G CA -0.855 44.014 45.100 -0.384 0.000 1.057 149 G HN -0.140 nan 8.290 nan 0.000 0.532 159 R N 0.702 121.030 120.500 -0.287 0.000 2.651 159 R HA 0.293 4.634 4.340 0.001 0.000 0.282 159 R C -1.912 174.331 176.300 -0.096 0.000 1.565 159 R CA -1.311 54.651 56.100 -0.230 0.000 1.661 159 R CB 0.967 31.198 30.300 -0.116 0.000 1.189 159 R HN 0.372 nan 8.270 nan 0.000 0.621 160 P HA -0.056 nan 4.420 nan 0.000 0.221 160 P C 0.657 178.105 177.300 0.246 0.000 1.150 160 P CA 0.923 64.080 63.100 0.094 0.000 0.800 160 P CB 0.187 31.864 31.700 -0.038 0.000 0.787 161 F N -0.815 119.175 119.950 0.066 0.000 2.695 161 F HA 0.379 4.907 4.527 0.001 0.000 0.303 161 F C 1.971 177.808 175.800 0.061 0.000 1.091 161 F CA 0.063 58.133 58.000 0.115 0.000 1.300 161 F CB -0.377 38.748 39.000 0.208 0.000 1.071 161 F HN 0.091 nan 8.300 nan 0.000 0.578 162 G N 0.787 109.699 108.800 0.186 0.000 2.848 162 G HA2 -0.295 3.666 3.960 0.001 0.000 0.246 162 G HA3 -0.295 3.666 3.960 0.001 0.000 0.246 162 G C 0.326 175.269 174.900 0.073 0.000 1.374 162 G CA 0.177 45.346 45.100 0.115 0.000 0.982 162 G HN 0.159 nan 8.290 nan 0.000 0.563 163 D N 0.979 121.422 120.400 0.071 0.000 2.388 163 D HA 0.372 5.013 4.640 0.001 0.000 0.221 163 D C 1.159 177.502 176.300 0.072 0.000 1.133 163 D CA 0.141 54.172 54.000 0.051 0.000 0.831 163 D CB 0.088 40.908 40.800 0.033 0.000 0.962 163 D HN 0.373 nan 8.370 nan 0.000 0.502 164 V N 1.395 121.380 119.914 0.118 0.000 2.475 164 V HA -0.048 4.073 4.120 0.001 0.000 0.292 164 V C 0.531 176.729 176.094 0.173 0.000 1.003 164 V CA 0.128 62.517 62.300 0.148 0.000 1.120 164 V CB 1.002 32.955 31.823 0.217 0.000 0.937 164 V HN -0.083 nan 8.190 nan 0.000 0.476 165 V N 7.264 127.256 119.914 0.130 0.000 2.350 165 V HA 0.340 4.461 4.120 0.001 0.000 0.276 165 V C 0.207 176.408 176.094 0.178 0.000 1.028 165 V CA -0.340 62.049 62.300 0.149 0.000 0.860 165 V CB 1.793 33.694 31.823 0.130 0.000 0.990 165 V HN 0.775 nan 8.190 nan 0.000 0.453 166 V N 2.212 122.253 119.914 0.211 0.000 3.170 166 V HA 0.495 4.616 4.120 0.001 0.000 0.309 166 V C 0.760 176.991 176.094 0.227 0.000 1.071 166 V CA -0.301 62.089 62.300 0.150 0.000 1.063 166 V CB 1.305 33.182 31.823 0.090 0.000 1.123 166 V HN 0.723 nan 8.190 nan 0.000 0.464 167 D N 1.020 121.504 120.400 0.141 0.000 2.349 167 D HA 0.375 5.016 4.640 0.001 0.000 0.215 167 D C 0.796 177.343 176.300 0.412 0.000 1.016 167 D CA 1.498 55.638 54.000 0.233 0.000 0.870 167 D CB 0.991 41.868 40.800 0.128 0.000 0.917 167 D HN 1.077 nan 8.370 nan 0.000 0.524 168 G N -0.139 108.686 108.800 0.041 0.000 2.373 168 G HA2 0.234 4.195 3.960 0.001 0.000 0.250 168 G HA3 0.234 4.195 3.960 0.001 0.000 0.250 168 G C -1.814 172.604 174.900 -0.804 0.000 1.304 168 G CA -1.018 44.020 45.100 -0.103 0.000 0.948 168 G HN 0.037 nan 8.290 nan 0.000 0.474 169 F N 0.420 120.427 119.950 0.095 0.000 2.565 169 F HA 0.630 5.157 4.527 0.001 0.000 0.313 169 F C -0.582 175.281 175.800 0.104 0.000 1.091 169 F CA -0.674 57.275 58.000 -0.084 0.000 0.915 169 F CB 2.666 41.321 39.000 -0.574 0.000 1.208 169 F HN 0.512 nan 8.300 nan 0.000 0.453 170 D N 1.430 121.964 120.400 0.225 0.000 2.308 170 D HA 0.459 5.100 4.640 0.001 0.000 0.242 170 D C -1.480 174.922 176.300 0.169 0.000 1.059 170 D CA -0.179 54.010 54.000 0.316 0.000 0.830 170 D CB 0.838 41.839 40.800 0.333 0.000 1.161 170 D HN 0.243 nan 8.370 nan 0.000 0.494 171 F N 2.623 122.701 119.950 0.214 0.000 2.334 171 F HA 0.244 4.772 4.527 0.001 0.000 0.367 171 F C 0.231 176.061 175.800 0.049 0.000 1.115 171 F CA -0.712 57.344 58.000 0.094 0.000 1.116 171 F CB 1.305 40.355 39.000 0.082 0.000 1.230 171 F HN 0.279 nan 8.300 nan 0.000 0.484 172 D N 4.622 125.112 120.400 0.150 0.000 2.607 172 D HA 0.211 4.851 4.640 0.001 0.000 0.318 172 D C -0.715 175.537 176.300 -0.081 0.000 1.212 172 D CA -0.239 53.804 54.000 0.072 0.000 0.861 172 D CB 0.083 41.017 40.800 0.224 0.000 1.064 172 D HN 0.073 nan 8.370 nan 0.000 0.500 173 I N 1.650 122.157 120.570 -0.104 0.000 2.416 173 I HA 0.215 4.386 4.170 0.001 0.000 0.288 173 I C 1.055 177.087 176.117 -0.142 0.000 1.051 173 I CA 0.225 61.445 61.300 -0.133 0.000 1.375 173 I CB 1.033 38.849 38.000 -0.308 0.000 1.407 173 I HN 0.348 nan 8.210 nan 0.000 0.516 174 E N 3.677 123.800 120.200 -0.128 0.000 2.603 174 E HA 0.144 4.495 4.350 0.001 0.000 0.224 174 E C 0.049 176.605 176.600 -0.074 0.000 0.896 174 E CA -0.046 56.273 56.400 -0.135 0.000 1.224 174 E CB 1.124 30.720 29.700 -0.173 0.000 1.206 174 E HN 0.561 nan 8.360 nan 0.000 0.576 175 H N 0.149 119.172 119.070 -0.078 0.000 2.941 175 H HA 0.270 4.827 4.556 0.002 0.000 0.344 175 H C -0.115 175.229 175.328 0.027 0.000 1.235 175 H CA -0.266 55.760 56.048 -0.037 0.000 1.149 175 H CB 1.551 31.278 29.762 -0.059 0.000 1.885 175 H HN -0.095 nan 8.280 nan 0.000 0.558 176 N N -0.075 118.771 118.700 0.243 0.000 2.901 176 N HA -0.170 4.571 4.740 0.001 0.000 0.248 176 N C 0.620 176.231 175.510 0.168 0.000 1.044 176 N CA 1.380 54.601 53.050 0.285 0.000 0.847 176 N CB -1.364 37.256 38.487 0.223 0.000 1.127 176 N HN 1.087 nan 8.380 nan 0.000 0.562 177 G N -1.089 107.760 108.800 0.082 0.000 2.698 177 G HA2 0.098 4.059 3.960 0.001 0.000 0.225 177 G HA3 0.098 4.059 3.960 0.001 0.000 0.225 177 G C 0.512 175.585 174.900 0.288 0.000 1.345 177 G CA 0.240 45.417 45.100 0.129 0.000 0.871 177 G HN 0.833 nan 8.290 nan 0.000 0.540 178 G N -1.068 107.893 108.800 0.269 0.000 3.453 178 G HA2 0.490 4.451 3.960 0.001 0.000 0.263 178 G HA3 0.490 4.451 3.960 0.001 0.000 0.263 178 G C 0.373 175.346 174.900 0.121 0.000 1.060 178 G CA 0.299 45.610 45.100 0.351 0.000 0.793 178 G HN 0.929 nan 8.290 nan 0.000 0.532 179 F N 1.697 121.602 119.950 -0.075 0.000 2.578 179 F HA 0.382 4.910 4.527 0.001 0.000 0.381 179 F C 1.494 177.007 175.800 -0.479 0.000 1.069 179 F CA 1.742 59.631 58.000 -0.186 0.000 1.231 179 F CB 0.896 39.835 39.000 -0.102 0.000 1.086 179 F HN 0.231 nan 8.300 nan 0.000 0.564 180 G N 4.030 112.174 108.800 -1.094 0.000 2.241 180 G HA2 -0.407 3.554 3.960 0.001 0.000 0.244 180 G HA3 -0.407 3.554 3.960 0.001 0.000 0.244 180 G C 0.732 175.281 174.900 -0.585 0.000 0.998 180 G CA 0.434 45.005 45.100 -0.883 0.000 0.621 180 G HN 0.695 nan 8.290 nan 0.000 0.519 181 Y N 0.862 121.078 120.300 -0.139 0.000 2.114 181 Y HA 0.210 4.761 4.550 0.001 0.000 0.284 181 Y C 3.253 178.960 175.900 -0.322 0.000 1.143 181 Y CA 1.829 59.823 58.100 -0.177 0.000 1.135 181 Y CB -1.339 37.079 38.460 -0.070 0.000 0.980 181 Y HN 0.433 nan 8.280 nan 0.000 0.499 182 A N 0.289 123.034 122.820 -0.125 0.000 1.881 182 A HA -0.311 4.010 4.320 0.001 0.000 0.219 182 A C 2.342 179.769 177.584 -0.263 0.000 1.215 182 A CA 3.159 55.079 52.037 -0.195 0.000 0.648 182 A CB -1.540 17.376 19.000 -0.140 0.000 0.832 182 A HN 0.500 nan 8.150 nan 0.000 0.455 183 T N 0.036 114.422 114.554 -0.281 0.000 2.635 183 T HA -0.224 4.127 4.350 0.001 0.000 0.267 183 T C 1.957 176.500 174.700 -0.262 0.000 1.040 183 T CA 1.864 63.803 62.100 -0.269 0.000 1.156 183 T CB -0.364 68.327 68.868 -0.295 0.000 0.863 183 T HN 0.432 nan 8.240 nan 0.000 0.430 184 M N 0.418 119.872 119.600 -0.243 0.000 2.106 184 M HA -0.131 4.350 4.480 0.001 0.000 0.259 184 M C 2.468 178.638 176.300 -0.217 0.000 1.068 184 M CA 1.480 56.652 55.300 -0.213 0.000 1.100 184 M CB -0.666 31.962 32.600 0.045 0.000 1.351 184 M HN 0.140 nan 8.290 nan 0.000 0.404 185 V N 0.638 120.366 119.914 -0.310 0.000 2.323 185 V HA -0.241 3.880 4.120 0.001 0.000 0.244 185 V C 1.978 177.879 176.094 -0.322 0.000 1.041 185 V CA 1.629 63.708 62.300 -0.367 0.000 1.025 185 V CB -0.852 30.507 31.823 -0.774 0.000 0.656 185 V HN 0.448 nan 8.190 nan 0.000 0.451 186 N N 0.340 118.852 118.700 -0.314 0.000 2.061 186 N HA -0.181 4.560 4.740 0.001 0.000 0.193 186 N C 1.894 177.254 175.510 -0.250 0.000 1.030 186 N CA 2.219 55.114 53.050 -0.260 0.000 0.856 186 N CB -0.839 37.516 38.487 -0.221 0.000 1.023 186 N HN 0.454 nan 8.380 nan 0.000 0.424 187 T N 1.254 115.642 114.554 -0.276 0.000 2.652 187 T HA -0.093 4.258 4.350 0.001 0.000 0.267 187 T C 1.718 176.185 174.700 -0.388 0.000 1.039 187 T CA 0.961 62.866 62.100 -0.324 0.000 1.153 187 T CB -0.485 68.169 68.868 -0.357 0.000 0.863 187 T HN 0.063 nan 8.240 nan 0.000 0.428 188 F N 1.335 121.041 119.950 -0.407 0.000 2.063 188 F HA -0.111 4.417 4.527 0.001 0.000 0.298 188 F C 2.619 177.938 175.800 -0.802 0.000 1.109 188 F CA 1.253 58.893 58.000 -0.600 0.000 1.212 188 F CB -0.531 38.138 39.000 -0.551 0.000 0.973 188 F HN -0.004 nan 8.300 nan 0.000 0.480 189 R N 0.071 120.315 120.500 -0.427 0.000 2.237 189 R HA -0.120 4.221 4.340 0.001 0.000 0.219 189 R C 1.223 177.456 176.300 -0.113 0.000 1.080 189 R CA 0.379 56.288 56.100 -0.318 0.000 0.995 189 R CB -0.207 29.943 30.300 -0.250 0.000 0.875 189 R HN 0.085 nan 8.270 nan 0.000 0.462 190 Q N 0.786 120.481 119.800 -0.175 0.000 2.285 190 Q HA -0.139 4.202 4.340 0.001 0.000 0.191 190 Q C -1.256 174.737 176.000 -0.012 0.000 0.860 190 Q CA 0.357 56.093 55.803 -0.111 0.000 1.015 190 Q CB -1.055 27.575 28.738 -0.179 0.000 1.118 190 Q HN 0.323 nan 8.270 nan 0.000 0.455 191 Y N -1.514 118.737 120.300 -0.082 0.000 2.839 191 Y HA -0.285 4.266 4.550 0.001 0.000 0.035 191 Y C -0.207 175.554 175.900 -0.231 0.000 2.136 191 Y CA -0.254 57.822 58.100 -0.041 0.000 1.175 191 Y CB -2.138 36.300 38.460 -0.038 0.000 1.861 191 Y HN 0.177 nan 8.280 nan 0.000 0.290 192 F N 0.605 120.457 119.950 -0.162 0.000 2.732 192 F HA -0.487 4.041 4.527 0.001 0.000 0.495 192 F C 1.519 177.421 175.800 0.169 0.000 0.531 192 F CA 2.839 60.888 58.000 0.081 0.000 0.672 192 F CB -0.802 38.164 39.000 -0.056 0.000 1.536 192 F HN 0.650 nan 8.300 nan 0.000 0.248 198 R N 0.726 121.200 120.500 -0.043 0.000 2.633 198 R HA 0.308 4.649 4.340 0.001 0.000 0.256 198 R C -1.845 174.325 176.300 -0.216 0.000 1.131 198 R CA -0.507 55.507 56.100 -0.143 0.000 0.994 198 R CB 1.798 32.002 30.300 -0.159 0.000 1.261 198 R HN -0.014 nan 8.270 nan 0.000 0.446 199 K N 4.051 124.257 120.400 -0.324 0.000 2.227 199 K HA 0.339 4.660 4.320 0.001 0.000 0.280 199 K C -1.111 175.059 176.600 -0.717 0.000 1.041 199 K CA -0.241 55.801 56.287 -0.407 0.000 0.905 199 K CB 0.550 32.824 32.500 -0.377 0.000 1.068 199 K HN 0.230 nan 8.250 nan 0.000 0.470 200 F N 2.606 122.247 119.950 -0.516 0.000 2.461 200 F HA 0.451 4.979 4.527 0.001 0.000 0.332 200 F C -0.395 175.274 175.800 -0.219 0.000 1.073 200 F CA -0.503 57.255 58.000 -0.404 0.000 1.017 200 F CB 0.823 39.154 39.000 -1.115 0.000 1.301 200 F HN 0.387 nan 8.300 nan 0.000 0.492 201 Y N 0.359 121.024 120.300 0.608 0.000 2.524 201 Y HA 0.680 5.231 4.550 0.001 0.000 0.347 201 Y C -0.945 175.177 175.900 0.370 0.000 1.005 201 Y CA -1.006 57.326 58.100 0.386 0.000 1.025 201 Y CB 1.794 40.452 38.460 0.328 0.000 1.275 201 Y HN 0.224 nan 8.280 nan 0.000 0.460 202 L N 2.239 123.659 121.223 0.330 0.000 2.354 202 L HA 0.830 5.171 4.340 0.001 0.000 0.269 202 L C -0.428 176.659 176.870 0.360 0.000 1.005 202 L CA -0.597 54.417 54.840 0.290 0.000 0.819 202 L CB 2.326 44.408 42.059 0.039 0.000 1.311 202 L HN 0.739 nan 8.230 nan 0.000 0.423 203 S N 1.294 117.281 115.700 0.478 0.000 2.588 203 S HA 0.960 5.431 4.470 0.001 0.000 0.275 203 S C -1.207 173.443 174.600 0.083 0.000 1.130 203 S CA -0.489 57.820 58.200 0.181 0.000 0.855 203 S CB 2.252 65.472 63.200 0.034 0.000 1.116 203 S HN 0.840 nan 8.310 nan 0.000 0.472 204 A N 0.487 122.992 122.820 -0.525 0.000 2.414 204 A HA 0.916 5.237 4.320 0.001 0.000 0.306 204 A C -0.210 177.140 177.584 -0.391 0.000 1.054 204 A CA -0.518 51.124 52.037 -0.658 0.000 0.724 204 A CB 1.488 19.641 19.000 -1.412 0.000 1.267 204 A HN 1.945 nan 8.150 nan 0.000 0.418 205 A N 3.045 125.810 122.820 -0.091 0.000 3.214 205 A HA 0.646 4.967 4.320 0.001 0.000 0.304 205 A C -2.603 174.903 177.584 -0.130 0.000 0.969 205 A CA -1.274 50.823 52.037 0.101 0.000 0.986 205 A CB -0.143 19.110 19.000 0.422 0.000 1.073 205 A HN 0.547 nan 8.150 nan 0.000 0.487 206 P HA 0.188 nan 4.420 nan 0.000 0.274 206 P C -0.377 176.718 177.300 -0.342 0.000 1.237 206 P CA 0.034 62.980 63.100 -0.256 0.000 0.793 206 P CB 0.737 32.302 31.700 -0.225 0.000 0.977 207 Q N 0.073 119.713 119.800 -0.266 0.000 2.407 207 Q HA 0.139 4.480 4.340 0.001 0.000 0.214 207 Q C 1.587 177.433 176.000 -0.256 0.000 1.043 207 Q CA -0.516 55.091 55.803 -0.326 0.000 0.983 207 Q CB 0.152 28.738 28.738 -0.254 0.000 1.211 207 Q HN 0.595 nan 8.270 nan 0.000 0.564 208 c N -0.856 117.561 118.600 -0.305 0.000 2.446 208 c HA 0.169 4.740 4.570 0.001 0.000 0.279 208 c C 1.106 175.332 174.090 0.227 0.000 1.366 208 c CA -0.435 55.775 56.329 -0.198 0.000 1.763 208 c CB -0.695 41.660 42.510 -0.259 0.000 1.929 208 c HN 0.600 nan 8.230 nan 0.000 0.509 209 I N 2.824 123.457 120.570 0.104 0.000 2.598 209 I HA 0.179 4.350 4.170 0.001 0.000 0.284 209 I C 0.180 176.323 176.117 0.043 0.000 1.140 209 I CA 0.636 61.981 61.300 0.076 0.000 1.420 209 I CB 0.175 38.189 38.000 0.024 0.000 1.387 209 I HN 0.273 nan 8.210 nan 0.000 0.553 210 I N 7.432 127.954 120.570 -0.079 0.000 2.460 210 I HA 0.370 4.541 4.170 0.001 0.000 0.298 210 I C -1.899 174.125 176.117 -0.154 0.000 0.989 210 I CA -1.996 59.155 61.300 -0.248 0.000 1.173 210 I CB 1.242 38.937 38.000 -0.509 0.000 1.338 210 I HN 0.374 nan 8.210 nan 0.000 0.456 211 P HA 0.072 nan 4.420 nan 0.000 0.271 211 P C -0.738 176.513 177.300 -0.083 0.000 1.216 211 P CA -0.196 62.807 63.100 -0.162 0.000 0.776 211 P CB 0.730 32.354 31.700 -0.127 0.000 0.881 212 D N 1.630 122.006 120.400 -0.040 0.000 2.371 212 D HA 0.107 4.748 4.640 0.001 0.000 0.256 212 D C 1.097 177.393 176.300 -0.006 0.000 1.193 212 D CA -0.142 53.869 54.000 0.017 0.000 0.881 212 D CB 1.368 42.235 40.800 0.112 0.000 1.143 212 D HN 0.338 nan 8.370 nan 0.000 0.473 213 A N 4.362 127.164 122.820 -0.030 0.000 1.972 213 A HA -0.174 4.147 4.320 0.001 0.000 0.219 213 A C 1.002 178.592 177.584 0.010 0.000 1.169 213 A CA 1.193 53.213 52.037 -0.028 0.000 0.635 213 A CB 0.070 19.026 19.000 -0.073 0.000 0.810 213 A HN 0.608 nan 8.150 nan 0.000 0.446 214 Q N -1.875 117.922 119.800 -0.004 0.000 2.331 214 Q HA 0.703 5.044 4.340 0.001 0.000 0.267 214 Q C 0.059 176.066 176.000 0.012 0.000 1.006 214 Q CA -0.221 55.605 55.803 0.039 0.000 0.818 214 Q CB 1.683 30.385 28.738 -0.060 0.000 1.276 214 Q HN 0.369 nan 8.270 nan 0.000 0.450 215 L N 0.508 121.767 121.223 0.060 0.000 2.462 215 L HA -0.352 3.989 4.340 0.001 0.000 0.463 215 L C 1.393 178.308 176.870 0.074 0.000 0.716 215 L CA 0.763 55.618 54.840 0.025 0.000 2.997 215 L CB -1.384 40.621 42.059 -0.089 0.000 0.811 215 L HN 0.585 nan 8.230 nan 0.000 0.710 216 S N 0.064 115.815 115.700 0.085 0.000 2.356 216 S HA -0.190 4.281 4.470 0.001 0.000 0.223 216 S C 1.277 175.950 174.600 0.122 0.000 1.032 216 S CA 1.940 60.189 58.200 0.082 0.000 1.005 216 S CB -0.157 63.045 63.200 0.004 0.000 0.867 216 S HN 0.655 nan 8.310 nan 0.000 0.449 217 D N 1.648 122.112 120.400 0.106 0.000 2.177 217 D HA -0.189 4.452 4.640 0.001 0.000 0.189 217 D C 1.953 178.340 176.300 0.145 0.000 1.002 217 D CA 2.013 56.079 54.000 0.110 0.000 0.845 217 D CB -0.509 40.348 40.800 0.095 0.000 0.960 217 D HN 0.311 nan 8.370 nan 0.000 0.447 218 A N -0.292 122.628 122.820 0.167 0.000 1.877 218 A HA -0.109 4.212 4.320 0.001 0.000 0.216 218 A C 2.631 180.413 177.584 0.329 0.000 1.186 218 A CA 1.647 53.807 52.037 0.206 0.000 0.620 218 A CB -0.893 18.277 19.000 0.283 0.000 0.822 218 A HN 0.438 nan 8.150 nan 0.000 0.443 219 I N -2.258 118.506 120.570 0.324 0.000 2.315 219 I HA -0.196 3.975 4.170 0.001 0.000 0.248 219 I C 2.265 178.476 176.117 0.156 0.000 1.117 219 I CA 1.224 62.703 61.300 0.298 0.000 1.404 219 I CB -0.225 37.866 38.000 0.150 0.000 1.071 219 I HN 0.413 nan 8.210 nan 0.000 0.419 220 F N 1.336 121.324 119.950 0.064 0.000 2.186 220 F HA -0.168 4.360 4.527 0.001 0.000 0.299 220 F C 2.169 177.966 175.800 -0.005 0.000 1.090 220 F CA 1.563 59.571 58.000 0.013 0.000 1.307 220 F CB -0.022 38.967 39.000 -0.019 0.000 1.019 220 F HN 0.088 nan 8.300 nan 0.000 0.489 221 N N -0.426 118.327 118.700 0.089 0.000 2.282 221 N HA 0.251 4.992 4.740 0.001 0.000 0.185 221 N C -0.230 175.222 175.510 -0.098 0.000 1.099 221 N CA 0.670 53.731 53.050 0.019 0.000 0.878 221 N CB 0.681 39.206 38.487 0.064 0.000 0.993 221 N HN 0.159 nan 8.380 nan 0.000 0.481 222 A N 0.033 122.776 122.820 -0.128 0.000 2.469 222 A HA 0.809 5.130 4.320 0.001 0.000 0.299 222 A C -1.127 176.261 177.584 -0.326 0.000 1.098 222 A CA -0.668 51.207 52.037 -0.269 0.000 0.737 222 A CB 1.503 20.269 19.000 -0.390 0.000 1.312 222 A HN 0.043 nan 8.150 nan 0.000 0.414 223 A N 1.094 123.668 122.820 -0.411 0.000 2.280 223 A HA 0.672 4.993 4.320 0.001 0.000 0.320 223 A C -0.998 176.305 177.584 -0.468 0.000 1.366 223 A CA -0.247 51.594 52.037 -0.327 0.000 0.938 223 A CB -0.554 18.314 19.000 -0.220 0.000 1.157 223 A HN 0.573 nan 8.150 nan 0.000 0.536 224 F N 1.377 121.234 119.950 -0.156 0.000 2.394 224 F HA 0.268 4.796 4.527 0.002 0.000 0.340 224 F C 0.932 176.610 175.800 -0.203 0.000 1.105 224 F CA -0.138 57.762 58.000 -0.167 0.000 1.124 224 F CB 1.511 40.407 39.000 -0.174 0.000 1.145 224 F HN 0.712 nan 8.300 nan 0.000 0.505 225 D N 1.380 121.715 120.400 -0.108 0.000 2.097 225 D HA -0.087 4.553 4.640 0.001 0.000 0.197 225 D C -0.492 175.472 176.300 -0.560 0.000 0.984 225 D CA 1.774 55.522 54.000 -0.420 0.000 0.826 225 D CB 0.029 40.425 40.800 -0.673 0.000 0.973 225 D HN 0.156 nan 8.370 nan 0.000 0.460 226 F N -0.059 119.838 119.950 -0.088 0.000 2.529 226 F HA 0.492 5.020 4.527 0.001 0.000 0.320 226 F C -0.436 174.917 175.800 -0.743 0.000 1.118 226 F CA -1.032 56.722 58.000 -0.411 0.000 0.915 226 F CB 1.425 39.913 39.000 -0.854 0.000 1.161 226 F HN -0.279 nan 8.300 nan 0.000 0.445 227 I N 2.925 123.271 120.570 -0.374 0.000 2.411 227 I HA 0.304 4.474 4.170 0.001 0.000 0.284 227 I C -1.597 174.334 176.117 -0.310 0.000 1.012 227 I CA -0.706 60.296 61.300 -0.496 0.000 1.119 227 I CB 1.122 38.931 38.000 -0.318 0.000 1.261 227 I HN 0.576 nan 8.210 nan 0.000 0.448 228 W N 7.315 128.558 121.300 -0.095 0.000 2.329 228 W HA 0.696 5.356 4.660 0.001 0.000 0.312 228 W C -0.769 175.605 176.519 -0.242 0.000 1.054 228 W CA -1.021 56.283 57.345 -0.068 0.000 1.245 228 W CB -0.059 29.391 29.460 -0.018 0.000 1.255 228 W HN 0.159 nan 8.180 nan 0.000 0.436 229 I N 3.714 124.176 120.570 -0.180 0.000 2.371 229 I HA 0.099 4.269 4.170 0.001 0.000 0.290 229 I C 0.550 176.402 176.117 -0.441 0.000 1.028 229 I CA -0.864 60.083 61.300 -0.588 0.000 1.345 229 I CB 0.690 38.029 38.000 -1.102 0.000 1.407 229 I HN 0.395 nan 8.210 nan 0.000 0.501 230 Q N 5.678 125.152 119.800 -0.543 0.000 2.276 230 Q HA 0.040 4.381 4.340 0.001 0.000 0.267 230 Q C -0.800 174.708 176.000 -0.820 0.000 1.135 230 Q CA 0.208 55.519 55.803 -0.819 0.000 0.910 230 Q CB 0.265 28.389 28.738 -1.024 0.000 1.271 230 Q HN 0.569 nan 8.270 nan 0.000 0.417 231 Y N 2.538 122.640 120.300 -0.330 0.000 2.718 231 Y HA 0.105 4.656 4.550 0.001 0.000 0.322 231 Y C -0.798 175.143 175.900 0.069 0.000 1.122 231 Y CA -0.575 57.520 58.100 -0.008 0.000 1.348 231 Y CB -0.000 38.630 38.460 0.284 0.000 1.174 231 Y HN 0.449 nan 8.280 nan 0.000 0.523 232 Y N -3.734 116.573 120.300 0.012 0.000 2.534 232 Y HA 0.487 5.038 4.550 0.001 0.000 0.345 232 Y C 0.343 175.924 175.900 -0.531 0.000 1.031 232 Y CA -2.220 55.728 58.100 -0.253 0.000 1.022 232 Y CB 0.889 39.362 38.460 0.021 0.000 1.292 232 Y HN -0.014 nan 8.280 nan 0.000 0.459 233 N N -0.684 117.296 118.700 -1.200 0.000 2.965 233 N HA -0.154 4.587 4.740 0.001 0.000 0.232 233 N C -0.866 174.422 175.510 -0.369 0.000 0.913 233 N CA 1.307 53.927 53.050 -0.716 0.000 0.981 233 N CB -1.402 37.012 38.487 -0.123 0.000 1.077 233 N HN 0.791 nan 8.380 nan 0.000 0.589 234 T N -0.105 114.222 114.554 -0.380 0.000 2.864 234 T HA 0.633 4.983 4.350 0.001 0.000 0.310 234 T C 1.321 176.097 174.700 0.127 0.000 1.040 234 T CA 0.111 62.174 62.100 -0.062 0.000 0.977 234 T CB 1.736 70.569 68.868 -0.058 0.000 0.976 234 T HN 0.267 nan 8.240 nan 0.000 0.459 235 A N 3.081 126.054 122.820 0.254 0.000 1.948 235 A HA -0.002 4.319 4.320 0.001 0.000 0.220 235 A C 2.470 180.201 177.584 0.246 0.000 1.177 235 A CA 1.973 54.202 52.037 0.321 0.000 0.636 235 A CB -0.786 18.361 19.000 0.246 0.000 0.815 235 A HN 0.895 nan 8.150 nan 0.000 0.449 236 A N -1.043 121.888 122.820 0.184 0.000 1.972 236 A HA -0.099 4.222 4.320 0.001 0.000 0.219 236 A C 1.765 179.476 177.584 0.211 0.000 1.169 236 A CA 1.708 53.844 52.037 0.166 0.000 0.635 236 A CB -0.945 18.125 19.000 0.117 0.000 0.810 236 A HN 1.254 nan 8.150 nan 0.000 0.446 237 c N -1.286 117.470 118.600 0.261 0.000 3.359 237 c HA 0.514 5.085 4.570 0.001 0.000 0.258 237 c C 0.856 175.269 174.090 0.538 0.000 1.840 237 c CA -0.663 55.879 56.329 0.356 0.000 1.746 237 c CB -1.728 40.975 42.510 0.322 0.000 3.306 237 c HN 0.516 nan 8.230 nan 0.000 0.485 238 S N 1.163 117.159 115.700 0.493 0.000 2.569 238 S HA 0.474 4.945 4.470 0.001 0.000 0.274 238 S C 1.375 176.347 174.600 0.620 0.000 1.353 238 S CA 0.414 58.959 58.200 0.575 0.000 1.023 238 S CB 0.935 64.488 63.200 0.589 0.000 0.876 238 S HN 1.065 nan 8.310 nan 0.000 0.540 239 A N 1.759 124.902 122.820 0.539 0.000 1.933 239 A HA -0.109 4.212 4.320 0.001 0.000 0.218 239 A C 2.091 179.775 177.584 0.167 0.000 1.175 239 A CA 1.920 54.057 52.037 0.167 0.000 0.628 239 A CB -0.933 18.137 19.000 0.116 0.000 0.814 239 A HN 0.847 nan 8.150 nan 0.000 0.444 240 K N 1.316 121.890 120.400 0.289 0.000 2.074 240 K HA -0.162 4.158 4.320 0.001 0.000 0.209 240 K C 2.159 178.869 176.600 0.183 0.000 1.048 240 K CA 2.249 58.664 56.287 0.213 0.000 0.926 240 K CB -0.706 31.927 32.500 0.220 0.000 0.713 240 K HN 0.564 nan 8.250 nan 0.000 0.444 241 S N -0.597 115.257 115.700 0.258 0.000 2.447 241 S HA -0.128 4.343 4.470 0.001 0.000 0.233 241 S C 1.969 176.694 174.600 0.209 0.000 1.006 241 S CA 0.721 59.060 58.200 0.231 0.000 0.957 241 S CB -0.747 62.631 63.200 0.296 0.000 0.773 241 S HN 0.383 nan 8.310 nan 0.000 0.507 242 F N 2.456 122.441 119.950 0.059 0.000 2.102 242 F HA 0.017 4.544 4.527 0.001 0.000 0.298 242 F C 1.918 177.691 175.800 -0.045 0.000 1.105 242 F CA 1.288 59.254 58.000 -0.057 0.000 1.239 242 F CB -0.259 38.447 39.000 -0.489 0.000 0.991 242 F HN 0.142 nan 8.300 nan 0.000 0.474 243 I N -0.202 120.322 120.570 -0.078 0.000 2.439 243 I HA -0.126 4.045 4.170 0.001 0.000 0.251 243 I C -0.106 175.926 176.117 -0.143 0.000 1.139 243 I CA 1.287 62.508 61.300 -0.132 0.000 1.438 243 I CB -1.039 36.974 38.000 0.021 0.000 1.085 243 I HN 0.116 nan 8.210 nan 0.000 0.427 244 D N 1.045 121.402 120.400 -0.073 0.000 2.346 244 D HA 0.154 4.794 4.640 0.001 0.000 0.255 244 D C 0.347 176.639 176.300 -0.014 0.000 1.276 244 D CA 0.018 53.989 54.000 -0.048 0.000 0.941 244 D CB 1.668 42.459 40.800 -0.015 0.000 1.199 244 D HN 0.140 nan 8.370 nan 0.000 0.537 248 G N 2.443 111.356 108.800 0.190 0.000 2.428 248 G HA2 0.277 4.238 3.960 0.001 0.000 0.290 248 G HA3 0.277 4.238 3.960 0.001 0.000 0.290 248 G C 0.154 175.210 174.900 0.260 0.000 0.996 248 G CA 0.384 45.620 45.100 0.226 0.000 1.406 248 G HN 0.268 nan 8.290 nan 0.000 0.445 249 T N 2.907 117.590 114.554 0.214 0.000 2.656 249 T HA -0.154 4.197 4.350 0.001 0.000 0.258 249 T C 0.265 175.166 174.700 0.335 0.000 1.020 249 T CA 0.544 62.786 62.100 0.236 0.000 1.191 249 T CB -0.251 68.722 68.868 0.175 0.000 1.004 249 T HN 0.335 nan 8.240 nan 0.000 0.498 250 F N 5.711 125.818 119.950 0.262 0.000 2.471 250 F HA 0.256 4.784 4.527 0.001 0.000 0.365 250 F C 1.081 177.104 175.800 0.371 0.000 1.095 250 F CA -1.093 57.092 58.000 0.308 0.000 1.174 250 F CB 0.446 39.645 39.000 0.332 0.000 1.105 250 F HN 0.578 nan 8.300 nan 0.000 0.535 251 N N 5.742 124.360 118.700 -0.137 0.000 2.389 251 N HA -0.044 4.696 4.740 0.001 0.000 0.260 251 N C 0.914 176.507 175.510 0.139 0.000 1.191 251 N CA -0.317 52.788 53.050 0.092 0.000 0.885 251 N CB -1.017 37.574 38.487 0.174 0.000 1.162 251 N HN 0.598 nan 8.380 nan 0.000 0.512 252 F N 1.535 121.310 119.950 -0.292 0.000 2.120 252 F HA -0.212 4.316 4.527 0.001 0.000 0.300 252 F C 1.503 177.406 175.800 0.171 0.000 1.095 252 F CA 1.737 59.690 58.000 -0.078 0.000 1.249 252 F CB 0.104 38.885 39.000 -0.366 0.000 0.995 252 F HN 0.040 nan 8.300 nan 0.000 0.480 253 D N 0.310 121.031 120.400 0.535 0.000 2.116 253 D HA -0.251 4.390 4.640 0.001 0.000 0.193 253 D C 2.337 178.724 176.300 0.145 0.000 0.998 253 D CA 1.705 55.937 54.000 0.387 0.000 0.836 253 D CB -0.614 40.441 40.800 0.425 0.000 0.951 253 D HN 0.422 nan 8.370 nan 0.000 0.449 254 A N 0.255 123.139 122.820 0.107 0.000 1.898 254 A HA -0.135 4.186 4.320 0.001 0.000 0.216 254 A C 2.151 179.655 177.584 -0.133 0.000 1.181 254 A CA 0.998 53.020 52.037 -0.025 0.000 0.620 254 A CB -1.157 17.803 19.000 -0.066 0.000 0.819 254 A HN 0.261 nan 8.150 nan 0.000 0.442 255 W N -0.093 121.113 121.300 -0.157 0.000 2.317 255 W HA -0.219 4.441 4.660 0.001 0.000 0.318 255 W C 2.372 178.725 176.519 -0.276 0.000 1.227 255 W CA 1.845 59.041 57.345 -0.248 0.000 1.269 255 W CB -0.726 28.513 29.460 -0.369 0.000 1.155 255 W HN 0.132 nan 8.180 nan 0.000 0.484 256 V N -0.006 119.820 119.914 -0.147 0.000 2.332 256 V HA -0.364 3.756 4.120 0.001 0.000 0.248 256 V C 2.114 178.169 176.094 -0.065 0.000 1.055 256 V CA 2.424 64.609 62.300 -0.193 0.000 1.038 256 V CB -1.410 30.165 31.823 -0.414 0.000 0.651 256 V HN 0.239 nan 8.190 nan 0.000 0.450 257 T N -0.172 114.359 114.554 -0.038 0.000 2.684 257 T HA -0.196 4.155 4.350 0.001 0.000 0.267 257 T C 1.916 176.608 174.700 -0.014 0.000 1.036 257 T CA 1.772 63.867 62.100 -0.008 0.000 1.148 257 T CB -0.289 68.575 68.868 -0.006 0.000 0.863 257 T HN 0.299 nan 8.240 nan 0.000 0.436 258 V N 0.946 120.824 119.914 -0.060 0.000 2.407 258 V HA -0.122 3.999 4.120 0.001 0.000 0.248 258 V C 2.398 178.509 176.094 0.029 0.000 1.055 258 V CA 1.404 63.681 62.300 -0.038 0.000 1.049 258 V CB -0.562 31.141 31.823 -0.201 0.000 0.662 258 V HN 0.327 nan 8.190 nan 0.000 0.455 259 L N -0.510 120.723 121.223 0.016 0.000 2.072 259 L HA -0.120 4.221 4.340 0.001 0.000 0.205 259 L C 2.423 179.279 176.870 -0.024 0.000 1.079 259 L CA 1.798 56.641 54.840 0.005 0.000 0.752 259 L CB -0.674 41.394 42.059 0.014 0.000 0.906 259 L HN 0.208 nan 8.230 nan 0.000 0.436 260 K N -0.476 119.922 120.400 -0.004 0.000 2.059 260 K HA -0.240 4.081 4.320 0.001 0.000 0.212 260 K C 2.051 178.643 176.600 -0.014 0.000 1.050 260 K CA 1.717 58.006 56.287 0.003 0.000 0.927 260 K CB -0.435 32.082 32.500 0.028 0.000 0.714 260 K HN 0.366 nan 8.250 nan 0.000 0.447 261 A N 1.355 124.176 122.820 0.002 0.000 2.067 261 A HA -0.034 4.286 4.320 0.001 0.000 0.217 261 A C 1.325 178.790 177.584 -0.197 0.000 1.156 261 A CA 0.676 52.715 52.037 0.003 0.000 0.683 261 A CB -0.319 18.773 19.000 0.152 0.000 0.808 261 A HN 0.401 nan 8.150 nan 0.000 0.455 262 S N -0.967 114.548 115.700 -0.308 0.000 2.606 262 S HA 0.456 4.927 4.470 0.001 0.000 0.257 262 S C 1.269 175.582 174.600 -0.479 0.000 1.327 262 S CA 0.032 57.811 58.200 -0.701 0.000 0.984 262 S CB 1.031 63.967 63.200 -0.440 0.000 0.941 262 S HN 0.929 nan 8.310 nan 0.000 0.576 263 A N 0.980 123.495 122.820 -0.508 0.000 2.067 263 A HA 0.086 4.407 4.320 0.001 0.000 0.219 263 A C 1.878 179.350 177.584 -0.186 0.000 1.158 263 A CA 1.225 53.091 52.037 -0.285 0.000 0.661 263 A CB -1.015 17.833 19.000 -0.254 0.000 0.801 263 A HN 0.887 nan 8.150 nan 0.000 0.452 264 S N 0.377 115.987 115.700 -0.150 0.000 2.679 264 S HA 0.049 4.520 4.470 0.001 0.000 0.233 264 S C 1.420 175.984 174.600 -0.060 0.000 0.951 264 S CA 0.293 58.456 58.200 -0.062 0.000 0.973 264 S CB -0.070 63.162 63.200 0.053 0.000 0.778 264 S HN 0.817 nan 8.310 nan 0.000 0.477 265 K N 1.447 121.792 120.400 -0.090 0.000 2.286 265 K HA -0.165 4.156 4.320 0.001 0.000 0.203 265 K C 0.049 176.635 176.600 -0.023 0.000 1.045 265 K CA 1.518 57.771 56.287 -0.056 0.000 0.935 265 K CB -0.195 32.268 32.500 -0.062 0.000 0.737 265 K HN 0.146 nan 8.250 nan 0.000 0.460 266 D N 1.097 121.480 120.400 -0.029 0.000 2.325 266 D HA 0.163 4.804 4.640 0.001 0.000 0.225 266 D C 0.100 176.395 176.300 -0.008 0.000 1.096 266 D CA 0.153 54.147 54.000 -0.011 0.000 0.844 266 D CB 0.560 41.350 40.800 -0.018 0.000 0.925 266 D HN 0.385 nan 8.370 nan 0.000 0.513 267 A N 0.886 123.700 122.820 -0.010 0.000 2.351 267 A HA 0.240 4.561 4.320 0.001 0.000 0.257 267 A C 0.612 178.222 177.584 0.043 0.000 1.087 267 A CA -0.264 51.770 52.037 -0.005 0.000 0.798 267 A CB 0.761 19.761 19.000 -0.001 0.000 1.033 267 A HN -0.183 nan 8.150 nan 0.000 0.488 268 K N 1.642 122.110 120.400 0.114 0.000 2.234 268 K HA 0.334 4.655 4.320 0.001 0.000 0.282 268 K C -0.811 175.883 176.600 0.157 0.000 1.039 268 K CA 0.033 56.413 56.287 0.155 0.000 0.928 268 K CB 1.130 33.809 32.500 0.299 0.000 1.039 268 K HN 0.590 nan 8.250 nan 0.000 0.470 269 L N 4.141 125.388 121.223 0.041 0.000 2.275 269 L HA 0.299 4.639 4.340 0.001 0.000 0.288 269 L C -0.650 176.256 176.870 0.060 0.000 1.046 269 L CA -0.700 54.160 54.840 0.034 0.000 0.805 269 L CB 0.379 42.343 42.059 -0.157 0.000 1.193 269 L HN 0.459 nan 8.230 nan 0.000 0.426 270 Y N 2.009 122.342 120.300 0.055 0.000 2.487 270 Y HA 0.371 4.922 4.550 0.001 0.000 0.337 270 Y C 0.148 176.206 175.900 0.264 0.000 1.076 270 Y CA -0.777 57.393 58.100 0.117 0.000 1.115 270 Y CB 1.946 40.572 38.460 0.277 0.000 1.235 270 Y HN 0.107 nan 8.280 nan 0.000 0.468 271 V N 2.607 122.803 119.914 0.469 0.000 2.334 271 V HA 0.434 4.555 4.120 0.001 0.000 0.267 271 V C 0.447 176.827 176.094 0.476 0.000 1.040 271 V CA -0.788 61.834 62.300 0.536 0.000 0.866 271 V CB 0.633 32.711 31.823 0.425 0.000 1.019 271 V HN 0.927 nan 8.190 nan 0.000 0.468 272 G N 5.683 114.771 108.800 0.481 0.000 2.355 272 G HA2 0.585 4.546 3.960 0.001 0.000 0.276 272 G HA3 0.585 4.546 3.960 0.001 0.000 0.276 272 G C -0.892 174.394 174.900 0.643 0.000 1.198 272 G CA -0.189 45.202 45.100 0.485 0.000 0.876 272 G HN 0.531 nan 8.290 nan 0.000 0.478 273 L N 3.967 125.494 121.223 0.507 0.000 2.354 273 L HA 0.551 4.892 4.340 0.001 0.000 0.264 273 L C -2.158 174.765 176.870 0.087 0.000 1.008 273 L CA -2.149 52.925 54.840 0.391 0.000 0.819 273 L CB 2.914 45.164 42.059 0.318 0.000 1.339 273 L HN 0.305 nan 8.230 nan 0.000 0.420 274 P HA 0.173 nan 4.420 nan 0.000 0.277 274 P C -0.389 176.856 177.300 -0.092 0.000 1.240 274 P CA -0.472 62.467 63.100 -0.267 0.000 0.798 274 P CB 1.358 32.903 31.700 -0.258 0.000 0.979 275 A N 1.312 124.006 122.820 -0.210 0.000 2.275 275 A HA 0.322 4.643 4.320 0.001 0.000 0.212 275 A C 0.680 177.885 177.584 -0.632 0.000 1.201 275 A CA 0.653 52.507 52.037 -0.305 0.000 0.843 275 A CB -0.552 18.421 19.000 -0.045 0.000 0.873 275 A HN 0.710 nan 8.150 nan 0.000 0.492 276 S N -2.208 113.182 115.700 -0.516 0.000 2.595 276 S HA 0.300 4.771 4.470 0.001 0.000 0.270 276 S C 0.061 174.249 174.600 -0.687 0.000 1.145 276 S CA -0.158 57.579 58.200 -0.773 0.000 0.825 276 S CB 0.237 63.144 63.200 -0.489 0.000 1.107 276 S HN 0.176 nan 8.310 nan 0.000 0.461 277 E N 0.986 120.685 120.200 -0.835 0.000 2.219 277 E HA -0.072 4.279 4.350 0.001 0.000 0.198 277 E C 1.124 177.599 176.600 -0.207 0.000 0.998 277 E CA 1.657 57.808 56.400 -0.414 0.000 0.818 277 E CB -0.459 29.044 29.700 -0.328 0.000 0.741 277 E HN 0.833 nan 8.360 nan 0.000 0.477 281 N N 0.421 119.308 118.700 0.311 0.000 2.260 281 N HA 0.116 4.857 4.740 0.001 0.000 0.270 281 N C 0.301 175.925 175.510 0.190 0.000 1.281 281 N CA 0.183 53.372 53.050 0.231 0.000 0.918 281 N CB 0.105 38.739 38.487 0.244 0.000 1.028 281 N HN 0.667 nan 8.380 nan 0.000 0.482 282 Q N 0.124 119.978 119.800 0.090 0.000 2.297 282 Q HA 0.211 4.552 4.340 0.001 0.000 0.267 282 Q C -0.029 175.910 176.000 -0.101 0.000 1.006 282 Q CA 0.856 56.665 55.803 0.010 0.000 0.896 282 Q CB -0.244 28.490 28.738 -0.008 0.000 1.186 282 Q HN 0.846 nan 8.270 nan 0.000 0.392 283 G N 4.480 113.243 108.800 -0.062 0.000 2.149 283 G HA2 -0.280 3.681 3.960 0.001 0.000 0.235 283 G HA3 -0.280 3.681 3.960 0.001 0.000 0.235 283 G C -0.175 174.591 174.900 -0.223 0.000 1.018 283 G CA 0.379 45.406 45.100 -0.122 0.000 0.728 283 G HN 0.697 nan 8.290 nan 0.000 0.508 284 Y N -1.474 118.923 120.300 0.162 0.000 2.462 284 Y HA 0.322 4.873 4.550 0.001 0.000 0.253 284 Y C 1.406 177.427 175.900 0.203 0.000 1.095 284 Y CA -0.532 57.689 58.100 0.202 0.000 1.283 284 Y CB 0.099 38.714 38.460 0.259 0.000 1.138 284 Y HN 0.459 nan 8.280 nan 0.000 0.522 285 Y N 1.414 121.809 120.300 0.160 0.000 2.442 285 Y HA 0.400 4.951 4.550 0.001 0.000 0.330 285 Y C -0.808 175.144 175.900 0.086 0.000 1.129 285 Y CA -1.009 57.133 58.100 0.071 0.000 1.365 285 Y CB 0.303 38.738 38.460 -0.042 0.000 1.233 285 Y HN -0.108 nan 8.280 nan 0.000 0.529 286 L N 5.735 126.659 121.223 -0.499 0.000 2.325 286 L HA 0.370 4.711 4.340 0.001 0.000 0.279 286 L C 0.341 176.746 176.870 -0.775 0.000 1.054 286 L CA -0.389 54.207 54.840 -0.406 0.000 0.804 286 L CB 1.724 43.699 42.059 -0.141 0.000 1.200 286 L HN 0.852 nan 8.230 nan 0.000 0.436 287 T N 0.235 114.562 114.554 -0.379 0.000 2.899 287 T HA 0.239 4.590 4.350 0.001 0.000 0.295 287 T C -1.893 172.757 174.700 -0.083 0.000 1.033 287 T CA -1.419 60.572 62.100 -0.183 0.000 1.084 287 T CB 0.717 69.574 68.868 -0.018 0.000 0.979 287 T HN 0.415 nan 8.240 nan 0.000 0.532 288 P HA -0.213 nan 4.420 nan 0.000 0.218 288 P C 1.061 178.341 177.300 -0.033 0.000 1.154 288 P CA 1.823 64.895 63.100 -0.046 0.000 0.872 288 P CB -0.204 31.457 31.700 -0.065 0.000 0.790 289 D N -0.370 120.021 120.400 -0.016 0.000 2.133 289 D HA -0.219 4.422 4.640 0.001 0.000 0.195 289 D C 1.672 177.966 176.300 -0.010 0.000 0.997 289 D CA 1.337 55.332 54.000 -0.009 0.000 0.840 289 D CB -1.053 39.748 40.800 0.000 0.000 0.947 289 D HN 0.286 nan 8.370 nan 0.000 0.452 290 E N 0.231 120.421 120.200 -0.017 0.000 2.047 290 E HA -0.110 4.240 4.350 0.001 0.000 0.191 290 E C 2.360 178.952 176.600 -0.014 0.000 0.987 290 E CA 0.890 57.291 56.400 0.000 0.000 0.799 290 E CB -0.011 29.683 29.700 -0.009 0.000 0.752 290 E HN 0.153 nan 8.360 nan 0.000 0.449 291 V N 1.864 121.751 119.914 -0.045 0.000 2.282 291 V HA -0.285 3.836 4.120 0.001 0.000 0.249 291 V C 2.442 178.491 176.094 -0.075 0.000 1.057 291 V CA 1.960 64.223 62.300 -0.062 0.000 1.032 291 V CB -0.555 31.243 31.823 -0.041 0.000 0.645 291 V HN 0.304 nan 8.190 nan 0.000 0.447 292 E N 0.192 120.361 120.200 -0.052 0.000 2.118 292 E HA -0.248 4.103 4.350 0.001 0.000 0.195 292 E C 2.490 179.054 176.600 -0.061 0.000 0.992 292 E CA 1.782 58.151 56.400 -0.052 0.000 0.804 292 E CB -0.200 29.482 29.700 -0.030 0.000 0.741 292 E HN 0.565 nan 8.360 nan 0.000 0.458 293 S N 0.206 115.891 115.700 -0.025 0.000 2.368 293 S HA -0.098 4.373 4.470 0.001 0.000 0.224 293 S C 2.186 176.770 174.600 -0.028 0.000 1.029 293 S CA 1.022 59.237 58.200 0.025 0.000 0.988 293 S CB -0.279 62.989 63.200 0.112 0.000 0.838 293 S HN 0.404 nan 8.310 nan 0.000 0.462 294 L N 1.095 122.205 121.223 -0.188 0.000 2.027 294 L HA -0.026 4.315 4.340 0.001 0.000 0.206 294 L C 2.325 178.907 176.870 -0.479 0.000 1.074 294 L CA 1.369 55.777 54.840 -0.720 0.000 0.745 294 L CB -0.415 41.170 42.059 -0.791 0.000 0.898 294 L HN 0.219 nan 8.230 nan 0.000 0.433 295 V N 0.196 119.916 119.914 -0.323 0.000 2.255 295 V HA -0.321 3.800 4.120 0.001 0.000 0.247 295 V C 2.862 178.721 176.094 -0.391 0.000 1.051 295 V CA 2.018 64.105 62.300 -0.355 0.000 1.018 295 V CB -0.665 31.056 31.823 -0.170 0.000 0.641 295 V HN 0.778 nan 8.190 nan 0.000 0.445 296 S N -0.380 115.170 115.700 -0.250 0.000 2.374 296 S HA -0.272 4.199 4.470 0.001 0.000 0.227 296 S C 1.912 176.361 174.600 -0.251 0.000 1.037 296 S CA 2.190 60.265 58.200 -0.208 0.000 1.024 296 S CB -1.013 62.114 63.200 -0.122 0.000 0.861 296 S HN 0.623 nan 8.310 nan 0.000 0.456 297 T N 1.244 115.635 114.554 -0.271 0.000 2.569 297 T HA -0.101 4.250 4.350 0.001 0.000 0.263 297 T C 1.363 175.777 174.700 -0.476 0.000 1.074 297 T CA 1.826 63.723 62.100 -0.338 0.000 1.176 297 T CB -0.866 67.796 68.868 -0.342 0.000 0.863 297 T HN 0.570 nan 8.240 nan 0.000 0.410 298 Y N 0.403 120.388 120.300 -0.524 0.000 2.632 298 Y HA 0.194 4.745 4.550 0.001 0.000 0.301 298 Y C 2.108 177.537 175.900 -0.786 0.000 1.172 298 Y CA 0.159 57.888 58.100 -0.619 0.000 1.328 298 Y CB -0.391 37.511 38.460 -0.929 0.000 1.016 298 Y HN 0.184 nan 8.280 nan 0.000 0.529 299 M N -0.871 118.379 119.600 -0.583 0.000 2.510 299 M HA 0.016 4.497 4.480 0.001 0.000 0.256 299 M C 0.664 176.826 176.300 -0.229 0.000 1.132 299 M CA 1.243 56.248 55.300 -0.492 0.000 1.105 299 M CB 0.372 32.730 32.600 -0.404 0.000 1.375 299 M HN -0.075 nan 8.290 nan 0.000 0.477 300 D N -0.665 119.596 120.400 -0.231 0.000 2.525 300 D HA 0.056 4.697 4.640 0.001 0.000 0.248 300 D C 1.818 178.005 176.300 -0.188 0.000 1.000 300 D CA 0.460 54.361 54.000 -0.166 0.000 0.923 300 D CB -0.252 40.453 40.800 -0.158 0.000 1.101 300 D HN 0.278 nan 8.370 nan 0.000 0.493 301 R N -0.099 120.208 120.500 -0.322 0.000 2.094 301 R HA -0.140 4.201 4.340 0.001 0.000 0.239 301 R C 0.123 176.090 176.300 -0.555 0.000 1.137 301 R CA 1.324 57.090 56.100 -0.556 0.000 0.943 301 R CB 0.013 29.797 30.300 -0.860 0.000 0.850 301 R HN 0.185 nan 8.270 nan 0.000 0.433 302 Y N -0.377 119.975 120.300 0.087 0.000 2.837 302 Y HA 0.312 4.862 4.550 0.001 0.000 0.356 302 Y C -1.832 174.172 175.900 0.173 0.000 1.035 302 Y CA -2.592 55.617 58.100 0.182 0.000 1.165 302 Y CB 1.325 39.998 38.460 0.355 0.000 1.147 302 Y HN 0.144 nan 8.280 nan 0.000 0.628 303 P HA -0.154 nan 4.420 nan 0.000 0.214 303 P C 0.679 178.072 177.300 0.154 0.000 1.162 303 P CA 1.623 64.802 63.100 0.132 0.000 0.879 303 P CB 0.655 32.400 31.700 0.075 0.000 0.786 304 D N -0.879 119.618 120.400 0.161 0.000 2.219 304 D HA -0.061 4.579 4.640 0.001 0.000 0.205 304 D C 1.732 178.126 176.300 0.156 0.000 0.970 304 D CA 1.340 55.427 54.000 0.145 0.000 0.851 304 D CB -0.262 40.618 40.800 0.133 0.000 0.943 304 D HN 0.231 nan 8.370 nan 0.000 0.488 305 T N 0.117 114.803 114.554 0.220 0.000 2.953 305 T HA -0.004 4.347 4.350 0.001 0.000 0.247 305 T C 0.717 175.558 174.700 0.236 0.000 1.029 305 T CA -0.354 61.873 62.100 0.212 0.000 1.144 305 T CB -0.119 68.890 68.868 0.236 0.000 0.870 305 T HN 0.041 nan 8.240 nan 0.000 0.446 306 F N 2.753 122.829 119.950 0.211 0.000 2.557 306 F HA 0.405 4.933 4.527 0.001 0.000 0.384 306 F C 1.245 177.008 175.800 -0.062 0.000 1.057 306 F CA -0.599 57.503 58.000 0.170 0.000 1.169 306 F CB 0.508 39.599 39.000 0.152 0.000 1.070 306 F HN 0.084 nan 8.300 nan 0.000 0.554 307 G N 3.279 111.513 108.800 -0.943 0.000 2.662 307 G HA2 0.434 4.395 3.960 0.001 0.000 0.212 307 G HA3 0.434 4.395 3.960 0.001 0.000 0.212 307 G C 0.646 174.642 174.900 -1.507 0.000 1.141 307 G CA 0.458 44.888 45.100 -1.117 0.000 0.797 307 G HN 1.314 nan 8.290 nan 0.000 0.531 308 G N -0.572 107.083 108.800 -1.908 0.000 2.225 308 G HA2 0.087 4.048 3.960 0.001 0.000 0.203 308 G HA3 0.087 4.048 3.960 0.001 0.000 0.203 308 G C -1.412 173.260 174.900 -0.381 0.000 1.335 308 G CA -0.482 44.049 45.100 -0.947 0.000 1.183 308 G HN 0.446 nan 8.290 nan 0.000 0.488 309 I N 1.126 121.795 120.570 0.164 0.000 2.533 309 I HA 0.574 4.744 4.170 0.001 0.000 0.290 309 I C -0.037 176.267 176.117 0.311 0.000 1.056 309 I CA -0.713 60.761 61.300 0.289 0.000 1.057 309 I CB 2.051 40.169 38.000 0.197 0.000 1.240 309 I HN 0.598 nan 8.210 nan 0.000 0.423 310 M N 7.245 127.018 119.600 0.288 0.000 2.404 310 M HA 0.608 5.089 4.480 0.001 0.000 0.338 310 M C -1.850 174.559 176.300 0.181 0.000 1.150 310 M CA -0.484 54.872 55.300 0.094 0.000 1.016 310 M CB 1.618 34.259 32.600 0.069 0.000 1.672 310 M HN 0.524 nan 8.290 nan 0.000 0.448 311 L N 4.542 125.846 121.223 0.136 0.000 2.362 311 L HA 0.570 4.911 4.340 0.001 0.000 0.271 311 L C -1.296 175.721 176.870 0.246 0.000 1.002 311 L CA -0.535 54.419 54.840 0.190 0.000 0.818 311 L CB 2.352 44.506 42.059 0.158 0.000 1.298 311 L HN 0.760 nan 8.230 nan 0.000 0.420 312 W N 5.205 126.466 121.300 -0.066 0.000 2.463 312 W HA 0.344 5.005 4.660 0.001 0.000 0.316 312 W C -0.493 175.911 176.519 -0.192 0.000 1.004 312 W CA -0.436 56.823 57.345 -0.144 0.000 1.309 312 W CB 1.820 31.145 29.460 -0.226 0.000 1.288 312 W HN 0.870 nan 8.180 nan 0.000 0.423 313 E N 4.548 124.293 120.200 -0.758 0.000 3.018 313 E HA 0.580 4.931 4.350 0.001 0.000 0.293 313 E C 0.661 177.155 176.600 -0.176 0.000 0.886 313 E CA 0.438 56.663 56.400 -0.291 0.000 1.132 313 E CB 0.406 29.781 29.700 -0.542 0.000 2.610 313 E HN 0.205 nan 8.360 nan 0.000 0.572 314 A N 0.226 122.887 122.820 -0.265 0.000 1.876 314 A HA 0.208 4.529 4.320 0.001 0.000 0.193 314 A C 2.204 179.629 177.584 -0.265 0.000 1.883 314 A CA 0.762 52.596 52.037 -0.339 0.000 1.052 314 A CB -0.463 18.169 19.000 -0.614 0.000 1.049 314 A HN 0.316 nan 8.150 nan 0.000 0.615 315 T N 1.681 116.124 114.554 -0.184 0.000 2.751 315 T HA -0.236 4.115 4.350 0.001 0.000 0.268 315 T C 2.016 176.681 174.700 -0.059 0.000 1.045 315 T CA 2.095 64.200 62.100 0.009 0.000 1.142 315 T CB -0.656 68.212 68.868 -0.000 0.000 0.851 315 T HN 0.745 nan 8.240 nan 0.000 0.474 316 A N 1.038 123.753 122.820 -0.176 0.000 1.896 316 A HA -0.221 4.100 4.320 0.001 0.000 0.220 316 A C 2.585 180.093 177.584 -0.127 0.000 1.206 316 A CA 2.614 54.526 52.037 -0.208 0.000 0.647 316 A CB -1.284 17.523 19.000 -0.322 0.000 0.828 316 A HN 0.509 nan 8.150 nan 0.000 0.455 317 S N -1.032 114.634 115.700 -0.056 0.000 2.345 317 S HA -0.184 4.287 4.470 0.001 0.000 0.220 317 S C 2.065 176.746 174.600 0.135 0.000 1.031 317 S CA 1.709 59.959 58.200 0.083 0.000 0.996 317 S CB -0.378 62.895 63.200 0.121 0.000 0.882 317 S HN 0.630 nan 8.310 nan 0.000 0.445 318 E N 2.199 122.502 120.200 0.172 0.000 2.070 318 E HA -0.139 4.212 4.350 0.001 0.000 0.197 318 E C 1.112 177.776 176.600 0.107 0.000 1.004 318 E CA 1.806 58.338 56.400 0.220 0.000 0.805 318 E CB -0.432 29.463 29.700 0.326 0.000 0.744 318 E HN 0.552 nan 8.360 nan 0.000 0.451 319 N N 0.882 119.610 118.700 0.046 0.000 2.471 319 N HA -0.066 4.675 4.740 0.001 0.000 0.205 319 N C -0.298 175.193 175.510 -0.031 0.000 1.251 319 N CA 0.305 53.352 53.050 -0.004 0.000 0.843 319 N CB -0.155 38.311 38.487 -0.036 0.000 1.044 319 N HN 0.084 nan 8.380 nan 0.000 0.461 320 N N 1.806 120.507 118.700 0.003 0.000 2.727 320 N HA -0.016 4.725 4.740 0.001 0.000 0.252 320 N C -1.125 174.441 175.510 0.094 0.000 1.283 320 N CA -0.332 52.719 53.050 0.001 0.000 0.782 320 N CB 0.439 38.884 38.487 -0.070 0.000 1.199 320 N HN 0.003 nan 8.380 nan 0.000 0.520 321 Q N 3.158 123.006 119.800 0.080 0.000 2.322 321 Q HA 0.301 4.642 4.340 0.001 0.000 0.256 321 Q C -0.147 175.910 176.000 0.094 0.000 0.960 321 Q CA -0.280 55.594 55.803 0.118 0.000 0.934 321 Q CB 1.336 30.134 28.738 0.101 0.000 1.200 321 Q HN 0.325 nan 8.270 nan 0.000 0.435 322 I N 3.028 123.660 120.570 0.104 0.000 2.312 322 I HA 0.117 4.287 4.170 0.001 0.000 0.290 322 I C -0.397 175.826 176.117 0.177 0.000 1.008 322 I CA -0.226 61.094 61.300 0.032 0.000 1.226 322 I CB 0.558 38.436 38.000 -0.204 0.000 1.371 322 I HN 0.636 nan 8.210 nan 0.000 0.468 323 D N 4.895 125.366 120.400 0.119 0.000 2.705 323 D HA -0.169 4.472 4.640 0.001 0.000 0.240 323 D C 1.145 177.513 176.300 0.113 0.000 1.137 323 D CA 1.269 55.337 54.000 0.115 0.000 0.677 323 D CB -1.402 39.476 40.800 0.129 0.000 1.049 323 D HN 1.100 nan 8.370 nan 0.000 0.427 324 G N -1.008 107.851 108.800 0.099 0.000 2.258 324 G HA2 0.011 3.972 3.960 0.001 0.000 0.274 324 G HA3 0.011 3.972 3.960 0.001 0.000 0.274 324 G C 0.300 175.256 174.900 0.093 0.000 1.021 324 G CA 0.781 45.930 45.100 0.082 0.000 0.798 324 G HN 1.447 nan 8.290 nan 0.000 0.507 325 A N -0.349 122.563 122.820 0.154 0.000 2.375 325 A HA 0.809 5.130 4.320 0.001 0.000 0.295 325 A C -2.482 175.263 177.584 0.268 0.000 1.066 325 A CA -1.483 50.639 52.037 0.142 0.000 0.722 325 A CB 2.029 21.034 19.000 0.009 0.000 1.206 325 A HN 0.059 nan 8.150 nan 0.000 0.435 326 P HA 0.016 nan 4.420 nan 0.000 0.267 326 P C 0.486 178.005 177.300 0.365 0.000 1.200 326 P CA 0.136 63.393 63.100 0.261 0.000 0.772 326 P CB 0.347 32.185 31.700 0.229 0.000 0.855 327 Y N 4.132 124.565 120.300 0.222 0.000 2.102 327 Y HA -0.356 4.195 4.550 0.002 0.000 0.280 327 Y C 2.310 178.341 175.900 0.218 0.000 1.178 327 Y CA 2.578 60.806 58.100 0.214 0.000 1.146 327 Y CB -1.066 37.472 38.460 0.129 0.000 0.968 327 Y HN 0.441 nan 8.280 nan 0.000 0.504 328 A N 0.091 123.041 122.820 0.218 0.000 1.917 328 A HA -0.253 4.068 4.320 0.001 0.000 0.219 328 A C 1.972 179.566 177.584 0.016 0.000 1.182 328 A CA 2.163 54.252 52.037 0.087 0.000 0.633 328 A CB -0.942 18.118 19.000 0.099 0.000 0.819 328 A HN 0.586 nan 8.150 nan 0.000 0.448 329 D N -0.783 119.637 120.400 0.033 0.000 2.123 329 D HA -0.145 4.495 4.640 0.001 0.000 0.196 329 D C 1.747 177.966 176.300 -0.134 0.000 0.992 329 D CA 1.381 55.346 54.000 -0.059 0.000 0.833 329 D CB -0.645 40.096 40.800 -0.099 0.000 0.954 329 D HN 0.647 nan 8.370 nan 0.000 0.455 330 H N -0.107 118.905 119.070 -0.097 0.000 2.319 330 H HA -0.068 4.489 4.556 0.002 0.000 0.299 330 H C 2.141 177.362 175.328 -0.179 0.000 1.092 330 H CA 0.944 56.906 56.048 -0.144 0.000 1.302 330 H CB -0.055 29.591 29.762 -0.194 0.000 1.373 330 H HN 0.121 nan 8.280 nan 0.000 0.497 331 M N 0.730 120.249 119.600 -0.136 0.000 2.267 331 M HA -0.136 4.345 4.480 0.001 0.000 0.263 331 M C 2.179 178.457 176.300 -0.037 0.000 1.063 331 M CA 1.223 56.456 55.300 -0.111 0.000 1.090 331 M CB -0.570 31.969 32.600 -0.101 0.000 1.392 331 M HN 0.046 nan 8.290 nan 0.000 0.422 332 K N 0.520 120.897 120.400 -0.038 0.000 2.137 332 K HA -0.057 4.264 4.320 0.001 0.000 0.202 332 K C 1.363 177.948 176.600 -0.025 0.000 1.052 332 K CA 0.999 57.273 56.287 -0.021 0.000 0.961 332 K CB -0.206 32.279 32.500 -0.025 0.000 0.741 332 K HN 0.101 nan 8.250 nan 0.000 0.452 333 D N 0.595 120.966 120.400 -0.048 0.000 2.127 333 D HA -0.216 4.425 4.640 0.001 0.000 0.190 333 D C 1.800 178.089 176.300 -0.017 0.000 1.000 333 D CA 1.721 55.697 54.000 -0.039 0.000 0.839 333 D CB -0.258 40.512 40.800 -0.051 0.000 0.955 333 D HN 0.186 nan 8.370 nan 0.000 0.446 334 I N 0.165 120.726 120.570 -0.015 0.000 2.145 334 I HA -0.291 3.880 4.170 0.001 0.000 0.244 334 I C 2.302 178.419 176.117 0.001 0.000 1.075 334 I CA 0.953 62.246 61.300 -0.011 0.000 1.332 334 I CB -0.268 37.722 38.000 -0.017 0.000 1.033 334 I HN 0.029 nan 8.210 nan 0.000 0.410 335 L N -0.225 121.009 121.223 0.019 0.000 2.291 335 L HA -0.028 4.313 4.340 0.001 0.000 0.214 335 L C 0.966 177.850 176.870 0.023 0.000 1.120 335 L CA 0.623 55.488 54.840 0.042 0.000 0.799 335 L CB -0.249 41.843 42.059 0.055 0.000 0.925 335 L HN 0.174 nan 8.230 nan 0.000 0.446 336 L N 0.000 121.232 121.223 0.015 0.000 2.949 336 L HA 0.000 4.341 4.340 0.001 0.000 0.249 336 L CA 0.000 54.852 54.840 0.021 0.000 0.813 336 L CB 0.000 42.072 42.059 0.022 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502