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 3km3_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMSVMPDHWI KERALKDGMI SPFVDHKEGX XVLSYGLSSY GYDARLDNKF DATA SEQUENCE KIFANTHSVV VDPKNFSQDS FVDREGDFCI IPPNSFMLAK TVEYFNIPRD DATA SEQUENCE VMVVCVGKST YARCGIVVNV TPLEPGWSGY VTLEFSNTSP LPVKVYAFEG DATA SEQUENCE ACQFLFFS 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.623 174.600 0.038 0.000 1.055 0 S CA 0.000 58.214 58.200 0.023 0.000 1.107 0 S CB 0.000 63.210 63.200 0.017 0.000 0.593 1 M N 3.251 122.887 119.600 0.060 0.000 2.311 1 M HA 0.567 5.047 4.480 0.000 0.000 0.325 1 M C -0.404 176.019 176.300 0.205 0.000 1.061 1 M CA -0.502 54.867 55.300 0.114 0.000 0.957 1 M CB 2.246 34.932 32.600 0.143 0.000 1.646 1 M HN 0.734 nan 8.290 nan 0.000 0.434 2 S N 1.210 116.965 115.700 0.092 0.000 2.677 2 S HA 0.602 5.072 4.470 0.000 0.000 0.304 2 S C -0.623 173.804 174.600 -0.289 0.000 1.108 2 S CA -0.813 57.379 58.200 -0.012 0.000 0.944 2 S CB 2.229 65.387 63.200 -0.070 0.000 1.127 2 S HN 0.476 nan 8.310 nan 0.000 0.511 3 V N 3.619 123.241 119.914 -0.487 0.000 2.455 3 V HA 0.202 4.322 4.120 0.000 0.000 0.273 3 V C 0.005 175.910 176.094 -0.315 0.000 1.045 3 V CA -0.143 61.773 62.300 -0.640 0.000 0.976 3 V CB 0.292 31.732 31.823 -0.638 0.000 0.993 3 V HN 0.693 nan 8.190 nan 0.000 0.475 4 M N 8.199 127.620 119.600 -0.298 0.000 2.250 4 M HA 0.397 4.877 4.480 0.000 0.000 0.344 4 M C -2.134 174.203 176.300 0.062 0.000 1.150 4 M CA -2.826 52.307 55.300 -0.279 0.000 1.147 4 M CB 0.451 32.604 32.600 -0.745 0.000 1.498 4 M HN 0.310 nan 8.290 nan 0.000 0.461 5 P HA 0.134 nan 4.420 nan 0.000 0.276 5 P C -0.133 177.061 177.300 -0.177 0.000 1.261 5 P CA -0.245 62.745 63.100 -0.184 0.000 0.800 5 P CB 0.384 31.849 31.700 -0.393 0.000 1.066 6 D N 0.481 120.757 120.400 -0.208 0.000 2.154 6 D HA -0.319 4.321 4.640 0.000 0.000 0.190 6 D C 1.638 177.964 176.300 0.044 0.000 1.003 6 D CA 2.223 56.216 54.000 -0.012 0.000 0.849 6 D CB -1.734 39.061 40.800 -0.009 0.000 0.942 6 D HN 0.654 nan 8.370 nan 0.000 0.446 7 H N -1.719 117.411 119.070 0.101 0.000 2.387 7 H HA -0.136 4.420 4.556 0.000 0.000 0.299 7 H C 2.202 177.606 175.328 0.126 0.000 1.099 7 H CA 1.267 57.376 56.048 0.102 0.000 1.315 7 H CB -1.222 28.586 29.762 0.077 0.000 1.380 7 H HN 0.460 nan 8.280 nan 0.000 0.513 8 W N 2.330 123.503 121.300 -0.212 0.000 2.409 8 W HA 0.008 4.668 4.660 0.000 0.000 0.299 8 W C 2.255 178.697 176.519 -0.128 0.000 1.203 8 W CA 1.215 58.503 57.345 -0.096 0.000 1.298 8 W CB -0.267 29.116 29.460 -0.128 0.000 1.127 8 W HN 0.043 nan 8.180 nan 0.000 0.528 9 I N 1.483 122.142 120.570 0.148 0.000 2.286 9 I HA -0.306 3.864 4.170 0.000 0.000 0.248 9 I C 2.710 178.647 176.117 -0.300 0.000 1.115 9 I CA 1.806 63.023 61.300 -0.138 0.000 1.392 9 I CB -1.348 36.666 38.000 0.025 0.000 1.065 9 I HN 0.063 nan 8.210 nan 0.000 0.418 10 K N 1.114 121.448 120.400 -0.110 0.000 2.009 10 K HA -0.208 4.112 4.320 0.000 0.000 0.210 10 K C 2.265 178.639 176.600 -0.375 0.000 1.049 10 K CA 2.092 58.265 56.287 -0.190 0.000 0.929 10 K CB -1.716 30.845 32.500 0.103 0.000 0.714 10 K HN 0.522 nan 8.250 nan 0.000 0.440 11 E N 1.344 121.380 120.200 -0.273 0.000 2.058 11 E HA -0.212 4.138 4.350 0.000 0.000 0.194 11 E C 2.300 178.649 176.600 -0.418 0.000 0.997 11 E CA 1.482 57.707 56.400 -0.292 0.000 0.801 11 E CB -0.437 29.127 29.700 -0.227 0.000 0.746 11 E HN 0.466 nan 8.360 nan 0.000 0.450 12 R N -0.227 119.913 120.500 -0.601 0.000 2.115 12 R HA 0.195 4.535 4.340 0.000 0.000 0.226 12 R C 2.597 178.594 176.300 -0.505 0.000 1.100 12 R CA 1.267 57.003 56.100 -0.607 0.000 0.980 12 R CB -1.028 28.745 30.300 -0.879 0.000 0.875 12 R HN 0.507 nan 8.270 nan 0.000 0.445 13 A N 0.826 123.266 122.820 -0.633 0.000 1.898 13 A HA -0.057 4.263 4.320 0.000 0.000 0.216 13 A C 2.289 179.558 177.584 -0.524 0.000 1.181 13 A CA 1.026 52.649 52.037 -0.690 0.000 0.620 13 A CB -0.385 17.804 19.000 -1.351 0.000 0.819 13 A HN 0.178 nan 8.150 nan 0.000 0.442 14 L N -1.096 119.828 121.223 -0.499 0.000 2.102 14 L HA -0.033 4.308 4.340 0.000 0.000 0.202 14 L C 3.085 179.833 176.870 -0.202 0.000 1.076 14 L CA 1.415 56.085 54.840 -0.283 0.000 0.761 14 L CB -0.506 41.424 42.059 -0.214 0.000 0.921 14 L HN 0.429 nan 8.230 nan 0.000 0.444 15 K N -0.844 119.428 120.400 -0.214 0.000 2.305 15 K HA -0.051 4.269 4.320 0.000 0.000 0.199 15 K C 1.137 177.644 176.600 -0.154 0.000 1.047 15 K CA 1.352 57.543 56.287 -0.160 0.000 0.976 15 K CB -0.172 32.238 32.500 -0.150 0.000 0.765 15 K HN 0.299 nan 8.250 nan 0.000 0.474 16 D N -1.487 118.797 120.400 -0.193 0.000 2.527 16 D HA 0.177 4.817 4.640 0.000 0.000 0.224 16 D C 0.709 176.923 176.300 -0.144 0.000 1.217 16 D CA 0.462 54.367 54.000 -0.157 0.000 0.819 16 D CB 0.606 41.304 40.800 -0.171 0.000 1.061 16 D HN 0.435 nan 8.370 nan 0.000 0.515 17 G N 2.428 111.129 108.800 -0.165 0.000 2.341 17 G HA2 -0.383 3.578 3.960 0.000 0.000 0.292 17 G HA3 -0.383 3.578 3.960 0.000 0.000 0.292 17 G C 0.989 175.818 174.900 -0.118 0.000 1.021 17 G CA 0.990 46.009 45.100 -0.135 0.000 0.905 17 G HN 0.367 nan 8.290 nan 0.000 0.508 18 M N -1.100 118.396 119.600 -0.174 0.000 2.159 18 M HA 0.206 4.686 4.480 0.000 0.000 0.263 18 M C 0.871 177.110 176.300 -0.102 0.000 1.063 18 M CA 1.639 56.871 55.300 -0.112 0.000 1.110 18 M CB 0.091 32.576 32.600 -0.192 0.000 1.374 18 M HN 0.327 nan 8.290 nan 0.000 0.411 19 I N -0.209 120.221 120.570 -0.233 0.000 2.499 19 I HA 0.287 4.457 4.170 0.000 0.000 0.288 19 I C -0.862 175.124 176.117 -0.219 0.000 1.048 19 I CA -0.674 60.403 61.300 -0.373 0.000 1.062 19 I CB 2.085 39.832 38.000 -0.421 0.000 1.238 19 I HN -0.100 nan 8.210 nan 0.000 0.426 20 S N 7.436 123.011 115.700 -0.209 0.000 2.614 20 S HA 0.581 5.051 4.470 0.000 0.000 0.275 20 S C -2.790 171.813 174.600 0.004 0.000 1.161 20 S CA -1.146 57.025 58.200 -0.048 0.000 0.969 20 S CB 1.871 65.053 63.200 -0.030 0.000 1.059 20 S HN 0.321 nan 8.310 nan 0.000 0.482 21 P HA 0.358 nan 4.420 nan 0.000 0.274 21 P C -1.154 176.239 177.300 0.155 0.000 1.246 21 P CA -0.400 62.757 63.100 0.094 0.000 0.795 21 P CB 0.378 32.136 31.700 0.097 0.000 1.006 22 F N 1.303 121.271 119.950 0.031 0.000 2.520 22 F HA 0.495 5.022 4.527 0.000 0.000 0.322 22 F C -1.301 174.590 175.800 0.152 0.000 1.103 22 F CA -0.748 57.299 58.000 0.079 0.000 0.926 22 F CB 1.599 40.588 39.000 -0.018 0.000 1.154 22 F HN -0.005 nan 8.300 nan 0.000 0.453 23 V N 5.340 124.876 119.914 -0.631 0.000 2.531 23 V HA 0.229 4.349 4.120 0.000 0.000 0.301 23 V C -0.355 175.200 176.094 -0.898 0.000 1.034 23 V CA -0.802 61.166 62.300 -0.553 0.000 0.865 23 V CB 1.688 33.297 31.823 -0.358 0.000 0.995 23 V HN 0.745 nan 8.190 nan 0.000 0.424 24 D N 3.038 123.166 120.400 -0.453 0.000 2.352 24 D HA 0.044 4.684 4.640 0.000 0.000 0.236 24 D C 0.342 176.671 176.300 0.047 0.000 1.148 24 D CA 0.174 54.107 54.000 -0.112 0.000 0.844 24 D CB -0.080 40.881 40.800 0.269 0.000 0.933 24 D HN 0.812 nan 8.370 nan 0.000 0.507 25 H N -4.357 114.605 119.070 -0.179 0.000 3.003 25 H HA 0.480 5.036 4.556 0.000 0.000 0.327 25 H C -0.652 174.549 175.328 -0.210 0.000 1.353 25 H CA -0.995 54.967 56.048 -0.143 0.000 1.142 25 H CB 0.189 29.890 29.762 -0.102 0.000 1.864 25 H HN -0.006 nan 8.280 nan 0.000 0.529 26 K N 0.197 120.530 120.400 -0.113 0.000 2.412 26 K HA 0.542 4.862 4.320 0.000 0.000 0.284 26 K C 0.243 176.715 176.600 -0.214 0.000 1.046 26 K CA 0.424 56.588 56.287 -0.206 0.000 0.999 26 K CB -0.776 31.654 32.500 -0.116 0.000 0.941 26 K HN 0.921 nan 8.250 nan 0.000 0.474 27 E N 0.170 120.082 120.200 -0.480 0.000 2.207 27 E HA 0.829 5.179 4.350 0.000 0.000 0.270 27 E C 0.536 176.869 176.600 -0.445 0.000 0.927 27 E CA -0.439 55.681 56.400 -0.467 0.000 0.799 27 E CB 1.553 30.839 29.700 -0.691 0.000 1.172 27 E HN 2.013 nan 8.360 nan 0.000 0.404 32 L N 2.953 124.113 121.223 -0.105 0.000 2.839 32 L HA 0.569 4.909 4.340 0.000 0.000 0.259 32 L C 0.994 177.891 176.870 0.045 0.000 1.369 32 L CA -0.344 54.459 54.840 -0.063 0.000 0.845 32 L CB 0.562 42.567 42.059 -0.090 0.000 1.181 32 L HN 0.548 nan 8.230 nan 0.000 0.529 33 S N -0.284 115.417 115.700 0.001 0.000 2.593 33 S HA 0.576 5.046 4.470 0.000 0.000 0.269 33 S C -0.273 174.362 174.600 0.059 0.000 1.334 33 S CA -0.295 57.885 58.200 -0.034 0.000 1.015 33 S CB 0.961 64.100 63.200 -0.101 0.000 0.912 33 S HN 0.321 nan 8.310 nan 0.000 0.541 34 Y N -1.608 118.660 120.300 -0.053 0.000 2.634 34 Y HA 0.879 5.429 4.550 0.000 0.000 0.340 34 Y C 0.329 176.085 175.900 -0.240 0.000 1.058 34 Y CA -0.575 57.472 58.100 -0.088 0.000 1.081 34 Y CB 0.818 39.285 38.460 0.012 0.000 1.295 34 Y HN 1.331 nan 8.280 nan 0.000 0.487 35 G N 0.409 109.029 108.800 -0.301 0.000 2.483 35 G HA2 0.066 4.026 3.960 0.000 0.000 0.521 35 G HA3 0.066 4.026 3.960 0.000 0.000 0.521 35 G C -1.968 172.433 174.900 -0.831 0.000 1.278 35 G CA -0.744 43.938 45.100 -0.698 0.000 0.965 35 G HN 1.097 nan 8.290 nan 0.000 0.504 36 L N 0.947 121.829 121.223 -0.568 0.000 2.513 36 L HA 0.617 4.957 4.340 0.000 0.000 0.272 36 L C 0.927 177.740 176.870 -0.095 0.000 1.187 36 L CA 1.071 55.804 54.840 -0.177 0.000 0.895 36 L CB 0.848 42.916 42.059 0.015 0.000 1.147 36 L HN 1.266 nan 8.230 nan 0.000 0.483 37 S N 2.424 118.125 115.700 0.001 0.000 2.704 37 S HA 0.426 4.896 4.470 0.000 0.000 0.305 37 S C 1.219 175.837 174.600 0.029 0.000 1.107 37 S CA -0.034 58.178 58.200 0.020 0.000 0.993 37 S CB 1.628 64.857 63.200 0.049 0.000 1.110 37 S HN 0.773 nan 8.310 nan 0.000 0.534 38 S N 0.670 116.363 115.700 -0.011 0.000 2.392 38 S HA -0.100 4.370 4.470 0.000 0.000 0.232 38 S C 0.157 174.515 174.600 -0.404 0.000 1.041 38 S CA 1.675 59.776 58.200 -0.164 0.000 1.026 38 S CB -0.421 62.734 63.200 -0.075 0.000 0.845 38 S HN 0.749 nan 8.310 nan 0.000 0.465 39 Y N -0.088 120.260 120.300 0.081 0.000 2.750 39 Y HA 0.485 5.035 4.550 0.000 0.000 0.247 39 Y C 0.615 176.604 175.900 0.148 0.000 1.098 39 Y CA -0.352 57.793 58.100 0.075 0.000 1.120 39 Y CB 1.053 39.524 38.460 0.018 0.000 1.210 39 Y HN 0.293 nan 8.280 nan 0.000 0.601 40 G N -0.567 108.430 108.800 0.329 0.000 2.321 40 G HA2 0.247 4.207 3.960 0.000 0.000 0.296 40 G HA3 0.247 4.207 3.960 0.000 0.000 0.296 40 G C -2.599 172.615 174.900 0.524 0.000 1.287 40 G CA -0.771 44.611 45.100 0.470 0.000 0.846 40 G HN -0.127 nan 8.290 nan 0.000 0.508 41 Y N 1.044 121.671 120.300 0.546 0.000 2.329 41 Y HA 0.511 5.061 4.550 0.000 0.000 0.328 41 Y C -1.038 175.144 175.900 0.469 0.000 0.992 41 Y CA -0.782 57.634 58.100 0.527 0.000 1.151 41 Y CB 1.906 40.816 38.460 0.749 0.000 1.150 41 Y HN 0.388 nan 8.280 nan 0.000 0.450 42 D N 4.927 125.314 120.400 -0.021 0.000 2.336 42 D HA 0.430 5.070 4.640 0.000 0.000 0.249 42 D C -0.308 176.166 176.300 0.289 0.000 1.213 42 D CA 0.329 54.404 54.000 0.124 0.000 0.870 42 D CB 1.234 42.051 40.800 0.028 0.000 1.076 42 D HN 0.640 nan 8.370 nan 0.000 0.483 43 A N 3.643 126.792 122.820 0.547 0.000 2.264 43 A HA 0.632 4.952 4.320 0.000 0.000 0.304 43 A C 0.371 178.200 177.584 0.407 0.000 1.100 43 A CA -0.601 51.829 52.037 0.655 0.000 0.839 43 A CB 0.878 20.441 19.000 0.939 0.000 1.121 43 A HN 0.479 nan 8.150 nan 0.000 0.496 44 R N -0.274 120.415 120.500 0.314 0.000 2.474 44 R HA 0.431 4.771 4.340 0.000 0.000 0.295 44 R C -0.976 175.429 176.300 0.176 0.000 0.980 44 R CA -0.850 55.352 56.100 0.170 0.000 0.934 44 R CB 1.318 31.603 30.300 -0.024 0.000 1.101 44 R HN 0.569 nan 8.270 nan 0.000 0.469 45 L N 2.622 123.928 121.223 0.139 0.000 2.410 45 L HA 0.060 4.400 4.340 0.000 0.000 0.273 45 L C 0.091 176.914 176.870 -0.078 0.000 1.144 45 L CA 0.519 55.384 54.840 0.042 0.000 0.863 45 L CB 0.239 42.343 42.059 0.076 0.000 1.140 45 L HN 0.513 nan 8.230 nan 0.000 0.463 46 D N 2.010 122.325 120.400 -0.142 0.000 2.414 46 D HA 0.051 4.691 4.640 0.000 0.000 0.259 46 D C 0.630 176.581 176.300 -0.582 0.000 1.269 46 D CA 0.054 53.884 54.000 -0.284 0.000 1.028 46 D CB 0.692 41.356 40.800 -0.226 0.000 1.093 46 D HN 0.675 nan 8.370 nan 0.000 0.545 47 N N -0.108 118.175 118.700 -0.696 0.000 2.238 47 N HA 0.041 4.781 4.740 0.000 0.000 0.222 47 N C -0.897 173.910 175.510 -1.171 0.000 1.133 47 N CA -0.192 52.327 53.050 -0.886 0.000 0.854 47 N CB 0.179 38.323 38.487 -0.572 0.000 1.041 47 N HN 0.047 nan 8.380 nan 0.000 0.510 48 K N 0.365 120.096 120.400 -1.116 0.000 2.274 48 K HA 0.469 4.789 4.320 0.000 0.000 0.262 48 K C -1.298 174.740 176.600 -0.938 0.000 0.961 48 K CA -0.295 55.474 56.287 -0.864 0.000 0.833 48 K CB 1.093 33.348 32.500 -0.408 0.000 1.102 48 K HN -0.030 nan 8.250 nan 0.000 0.436 49 F N 0.842 120.711 119.950 -0.135 0.000 2.563 49 F HA 0.508 5.036 4.527 0.000 0.000 0.316 49 F C -0.119 175.602 175.800 -0.132 0.000 1.076 49 F CA -1.069 56.846 58.000 -0.143 0.000 0.921 49 F CB 1.802 40.714 39.000 -0.147 0.000 1.209 49 F HN 0.045 nan 8.300 nan 0.000 0.462 50 K N 3.314 123.719 120.400 0.008 0.000 2.425 50 K HA 0.597 4.917 4.320 0.000 0.000 0.259 50 K C -1.187 175.329 176.600 -0.139 0.000 0.978 50 K CA -0.381 55.816 56.287 -0.150 0.000 0.883 50 K CB 1.986 34.122 32.500 -0.606 0.000 1.110 50 K HN 0.541 nan 8.250 nan 0.000 0.436 51 I N 3.671 124.181 120.570 -0.101 0.000 2.336 51 I HA 0.281 4.451 4.170 0.000 0.000 0.292 51 I C -0.269 175.727 176.117 -0.202 0.000 0.991 51 I CA -0.740 60.504 61.300 -0.093 0.000 1.227 51 I CB 0.562 38.532 38.000 -0.049 0.000 1.366 51 I HN 0.351 nan 8.210 nan 0.000 0.466 52 F N 4.705 124.518 119.950 -0.229 0.000 2.384 52 F HA 0.667 5.194 4.527 0.000 0.000 0.338 52 F C 0.629 176.402 175.800 -0.045 0.000 1.103 52 F CA -0.048 57.854 58.000 -0.163 0.000 1.157 52 F CB 1.356 40.083 39.000 -0.455 0.000 1.167 52 F HN 0.489 nan 8.300 nan 0.000 0.529 53 A N 1.869 124.756 122.820 0.112 0.000 2.606 53 A HA 0.332 4.652 4.320 0.000 0.000 0.293 53 A C -0.307 177.326 177.584 0.082 0.000 1.082 53 A CA -0.886 51.197 52.037 0.076 0.000 0.685 53 A CB 1.024 20.024 19.000 0.001 0.000 1.284 53 A HN 0.865 nan 8.150 nan 0.000 0.408 54 N N -0.120 118.611 118.700 0.052 0.000 2.314 54 N HA -0.035 4.705 4.740 0.000 0.000 0.200 54 N C 0.414 175.907 175.510 -0.028 0.000 1.135 54 N CA 0.645 53.721 53.050 0.043 0.000 0.835 54 N CB 0.033 38.548 38.487 0.046 0.000 0.989 54 N HN 0.451 nan 8.380 nan 0.000 0.478 55 T N 0.448 114.933 114.554 -0.116 0.000 2.737 55 T HA -0.183 4.167 4.350 0.000 0.000 0.269 55 T C 0.749 175.195 174.700 -0.424 0.000 1.040 55 T CA 1.548 63.463 62.100 -0.308 0.000 1.142 55 T CB -0.333 68.246 68.868 -0.481 0.000 0.861 55 T HN 0.609 nan 8.240 nan 0.000 0.456 56 H N 0.014 119.078 119.070 -0.009 0.000 2.549 56 H HA 0.396 4.952 4.556 0.000 0.000 0.279 56 H C 0.764 176.095 175.328 0.005 0.000 1.018 56 H CA -0.114 55.927 56.048 -0.011 0.000 1.175 56 H CB 0.345 30.088 29.762 -0.031 0.000 1.485 56 H HN 0.064 nan 8.280 nan 0.000 0.543 57 S N 0.447 116.193 115.700 0.076 0.000 3.614 57 S HA -0.154 4.316 4.470 0.000 0.000 0.360 57 S C 0.241 174.886 174.600 0.075 0.000 1.023 57 S CA 0.484 58.721 58.200 0.062 0.000 1.114 57 S CB -2.086 61.138 63.200 0.040 0.000 0.907 57 S HN 0.426 nan 8.310 nan 0.000 0.470 58 V N -2.111 117.860 119.914 0.095 0.000 2.532 58 V HA 0.766 4.886 4.120 0.000 0.000 0.295 58 V C 0.629 176.775 176.094 0.087 0.000 1.041 58 V CA -1.053 61.298 62.300 0.084 0.000 0.926 58 V CB 1.867 33.744 31.823 0.089 0.000 0.992 58 V HN 0.122 nan 8.190 nan 0.000 0.457 59 V N 5.002 124.958 119.914 0.070 0.000 2.479 59 V HA 0.111 4.231 4.120 0.000 0.000 0.281 59 V C 0.578 176.721 176.094 0.082 0.000 1.031 59 V CA -0.109 62.232 62.300 0.068 0.000 1.038 59 V CB 1.124 32.976 31.823 0.049 0.000 0.981 59 V HN 0.758 nan 8.190 nan 0.000 0.478 60 V N 4.900 124.874 119.914 0.100 0.000 2.479 60 V HA 0.082 4.202 4.120 0.000 0.000 0.281 60 V C 0.367 176.510 176.094 0.082 0.000 1.031 60 V CA 0.010 62.382 62.300 0.119 0.000 1.038 60 V CB 1.134 33.048 31.823 0.151 0.000 0.981 60 V HN 0.904 nan 8.190 nan 0.000 0.478 61 D N 7.269 127.718 120.400 0.081 0.000 2.359 61 D HA 0.330 4.970 4.640 0.000 0.000 0.230 61 D C -1.673 174.666 176.300 0.066 0.000 1.118 61 D CA -2.223 51.813 54.000 0.061 0.000 0.844 61 D CB 2.162 42.994 40.800 0.053 0.000 1.059 61 D HN 0.202 nan 8.370 nan 0.000 0.493 62 P HA -0.058 nan 4.420 nan 0.000 0.222 62 P C 0.667 177.997 177.300 0.049 0.000 1.147 62 P CA 0.978 64.106 63.100 0.047 0.000 0.790 62 P CB 0.325 32.037 31.700 0.021 0.000 0.780 63 K N -1.794 118.632 120.400 0.043 0.000 2.426 63 K HA 0.053 4.374 4.320 0.000 0.000 0.193 63 K C 0.491 177.120 176.600 0.049 0.000 1.028 63 K CA 0.330 56.641 56.287 0.041 0.000 1.047 63 K CB -0.041 32.477 32.500 0.031 0.000 0.821 63 K HN 0.003 nan 8.250 nan 0.000 0.513 64 N N -0.203 118.533 118.700 0.060 0.000 2.732 64 N HA 0.049 4.789 4.740 0.000 0.000 0.230 64 N C -1.485 174.076 175.510 0.085 0.000 1.487 64 N CA -0.248 52.840 53.050 0.063 0.000 0.765 64 N CB -0.256 38.261 38.487 0.049 0.000 1.384 64 N HN -0.016 nan 8.380 nan 0.000 0.530 65 F N 0.102 120.117 119.950 0.109 0.000 2.427 65 F HA 0.624 5.151 4.527 0.000 0.000 0.352 65 F C 1.046 176.947 175.800 0.168 0.000 1.100 65 F CA -0.784 57.311 58.000 0.159 0.000 1.191 65 F CB 0.811 39.925 39.000 0.190 0.000 1.128 65 F HN 0.294 nan 8.300 nan 0.000 0.533 66 S N 1.520 117.325 115.700 0.176 0.000 2.525 66 S HA 0.355 4.825 4.470 0.000 0.000 0.278 66 S C 1.005 175.661 174.600 0.094 0.000 1.234 66 S CA -0.285 57.979 58.200 0.107 0.000 1.058 66 S CB 1.452 64.690 63.200 0.064 0.000 0.983 66 S HN 0.792 nan 8.310 nan 0.000 0.495 67 Q N 2.100 121.877 119.800 -0.038 0.000 2.234 67 Q HA -0.076 4.264 4.340 0.000 0.000 0.206 67 Q C 0.708 176.334 176.000 -0.623 0.000 0.980 67 Q CA 1.749 57.352 55.803 -0.334 0.000 0.869 67 Q CB 0.006 28.602 28.738 -0.238 0.000 0.912 67 Q HN 0.675 nan 8.270 nan 0.000 0.436 68 D N -1.405 118.791 120.400 -0.339 0.000 2.349 68 D HA 0.026 4.666 4.640 0.000 0.000 0.224 68 D C 0.943 177.178 176.300 -0.108 0.000 1.029 68 D CA 0.272 54.085 54.000 -0.312 0.000 0.879 68 D CB 0.227 40.824 40.800 -0.340 0.000 0.906 68 D HN 0.091 nan 8.370 nan 0.000 0.528 69 S N -0.115 115.525 115.700 -0.099 0.000 2.461 69 S HA 0.066 4.536 4.470 0.000 0.000 0.228 69 S C 0.596 175.137 174.600 -0.097 0.000 1.005 69 S CA 0.240 58.501 58.200 0.101 0.000 0.942 69 S CB 0.105 63.558 63.200 0.422 0.000 0.776 69 S HN 0.392 nan 8.310 nan 0.000 0.514 70 F N -1.377 118.336 119.950 -0.396 0.000 2.692 70 F HA 0.837 5.364 4.527 0.000 0.000 0.320 70 F C -1.212 174.389 175.800 -0.333 0.000 1.123 70 F CA -1.533 56.077 58.000 -0.651 0.000 0.961 70 F CB 0.997 39.175 39.000 -1.369 0.000 1.383 70 F HN -0.349 nan 8.300 nan 0.000 0.483 71 V N 1.152 121.016 119.914 -0.083 0.000 2.604 71 V HA 0.322 4.442 4.120 0.000 0.000 0.305 71 V C -0.902 175.248 176.094 0.094 0.000 1.043 71 V CA -0.821 61.449 62.300 -0.051 0.000 0.888 71 V CB 1.708 33.497 31.823 -0.056 0.000 0.995 71 V HN 0.736 nan 8.190 nan 0.000 0.429 72 D N 3.775 124.226 120.400 0.084 0.000 2.302 72 D HA 0.412 5.052 4.640 0.000 0.000 0.248 72 D C -0.176 176.153 176.300 0.049 0.000 1.094 72 D CA -0.070 53.987 54.000 0.095 0.000 0.897 72 D CB 1.741 42.588 40.800 0.077 0.000 1.200 72 D HN 0.381 nan 8.370 nan 0.000 0.429 73 R N 1.420 121.964 120.500 0.074 0.000 2.651 73 R HA 0.309 4.649 4.340 0.000 0.000 0.278 73 R C -1.415 174.955 176.300 0.116 0.000 1.010 73 R CA -0.592 55.565 56.100 0.094 0.000 0.896 73 R CB 2.201 32.572 30.300 0.118 0.000 1.211 73 R HN 0.496 nan 8.270 nan 0.000 0.456 74 E N 2.004 122.237 120.200 0.055 0.000 2.256 74 E HA 0.610 4.960 4.350 0.000 0.000 0.268 74 E C -1.349 175.266 176.600 0.026 0.000 0.877 74 E CA -0.719 55.668 56.400 -0.021 0.000 0.757 74 E CB 2.075 31.736 29.700 -0.065 0.000 1.183 74 E HN 0.873 nan 8.360 nan 0.000 0.418 75 G N 2.660 111.504 108.800 0.074 0.000 2.322 75 G HA2 0.023 3.983 3.960 0.000 0.000 0.295 75 G HA3 0.023 3.983 3.960 0.000 0.000 0.295 75 G C -0.436 174.497 174.900 0.056 0.000 1.369 75 G CA -0.562 44.542 45.100 0.006 0.000 0.821 75 G HN 0.482 nan 8.290 nan 0.000 0.536 76 D N -0.785 119.633 120.400 0.030 0.000 2.310 76 D HA 0.153 4.793 4.640 0.000 0.000 0.212 76 D C 0.745 177.174 176.300 0.214 0.000 0.965 76 D CA 1.716 55.828 54.000 0.186 0.000 0.879 76 D CB -0.142 40.852 40.800 0.323 0.000 0.921 76 D HN 0.377 nan 8.370 nan 0.000 0.510 77 F N -1.959 117.986 119.950 -0.009 0.000 2.685 77 F HA 0.550 5.077 4.527 0.000 0.000 0.315 77 F C -1.131 174.377 175.800 -0.488 0.000 1.126 77 F CA -1.638 56.217 58.000 -0.243 0.000 0.950 77 F CB 1.145 39.916 39.000 -0.380 0.000 1.360 77 F HN -0.265 nan 8.300 nan 0.000 0.469 78 C N 2.169 121.135 119.300 -0.556 0.000 2.626 78 C HA 0.802 5.262 4.460 0.000 0.000 0.310 78 C C -0.717 174.119 174.990 -0.255 0.000 1.191 78 C CA -0.767 57.793 59.018 -0.763 0.000 1.517 78 C CB 0.996 27.770 27.740 -1.611 0.000 2.102 78 C HN 0.759 nan 8.230 nan 0.000 0.479 79 I N 6.151 126.637 120.570 -0.141 0.000 2.330 79 I HA 0.376 4.546 4.170 0.000 0.000 0.289 79 I C -0.161 175.910 176.117 -0.076 0.000 1.001 79 I CA -0.192 61.076 61.300 -0.052 0.000 1.193 79 I CB 1.050 39.063 38.000 0.023 0.000 1.345 79 I HN 0.493 nan 8.210 nan 0.000 0.461 80 I N 8.303 128.842 120.570 -0.051 0.000 2.352 80 I HA 0.259 4.429 4.170 0.000 0.000 0.290 80 I C -2.165 173.959 176.117 0.011 0.000 1.036 80 I CA -1.836 59.456 61.300 -0.014 0.000 1.336 80 I CB 0.458 38.475 38.000 0.028 0.000 1.407 80 I HN 0.176 nan 8.210 nan 0.000 0.497 81 P HA 0.048 nan 4.420 nan 0.000 0.268 81 P C -2.343 174.982 177.300 0.041 0.000 1.208 81 P CA -0.771 62.344 63.100 0.026 0.000 0.777 81 P CB -0.194 31.524 31.700 0.030 0.000 0.875 82 P HA -0.050 nan 4.420 nan 0.000 0.269 82 P C -0.480 176.849 177.300 0.050 0.000 1.209 82 P CA 0.294 63.416 63.100 0.036 0.000 0.776 82 P CB -0.063 31.652 31.700 0.026 0.000 0.876 83 N N -1.599 117.132 118.700 0.052 0.000 2.716 83 N HA -0.168 4.572 4.740 0.000 0.000 0.250 83 N C -0.006 175.564 175.510 0.099 0.000 1.033 83 N CA 0.914 54.000 53.050 0.061 0.000 0.727 83 N CB -1.228 37.286 38.487 0.045 0.000 0.950 83 N HN 0.503 nan 8.380 nan 0.000 0.541 84 S N -0.902 114.878 115.700 0.132 0.000 2.903 84 S HA 0.901 5.371 4.470 0.000 0.000 0.314 84 S C -1.536 173.247 174.600 0.306 0.000 1.177 84 S CA -0.698 57.631 58.200 0.216 0.000 0.859 84 S CB 1.076 64.371 63.200 0.159 0.000 1.265 84 S HN 0.356 nan 8.310 nan 0.000 0.584 85 F N -0.122 119.884 119.950 0.093 0.000 2.715 85 F HA 0.825 5.352 4.527 0.000 0.000 0.318 85 F C -1.018 174.903 175.800 0.202 0.000 1.141 85 F CA -1.106 56.942 58.000 0.081 0.000 0.950 85 F CB 1.684 40.663 39.000 -0.035 0.000 1.374 85 F HN 0.599 nan 8.300 nan 0.000 0.477 86 M N 3.007 122.689 119.600 0.135 0.000 2.501 86 M HA 0.589 5.069 4.480 0.000 0.000 0.293 86 M C -2.384 174.005 176.300 0.150 0.000 1.192 86 M CA -0.608 54.730 55.300 0.064 0.000 0.886 86 M CB 2.611 35.243 32.600 0.053 0.000 1.710 86 M HN 0.845 nan 8.290 nan 0.000 0.457 87 L N 2.914 124.206 121.223 0.115 0.000 2.329 87 L HA 0.950 5.290 4.340 0.000 0.000 0.279 87 L C -0.458 176.413 176.870 0.001 0.000 1.014 87 L CA -0.542 54.350 54.840 0.087 0.000 0.814 87 L CB 1.816 43.938 42.059 0.106 0.000 1.257 87 L HN 0.896 nan 8.230 nan 0.000 0.424 88 A N 2.930 125.723 122.820 -0.045 0.000 2.599 88 A HA 0.744 5.064 4.320 0.000 0.000 0.290 88 A C -1.500 176.041 177.584 -0.071 0.000 1.101 88 A CA -0.743 51.234 52.037 -0.099 0.000 0.674 88 A CB 1.894 20.832 19.000 -0.102 0.000 1.277 88 A HN 0.613 nan 8.150 nan 0.000 0.419 89 K N 0.341 120.690 120.400 -0.086 0.000 2.166 89 K HA 0.632 4.952 4.320 0.000 0.000 0.245 89 K C 0.070 176.701 176.600 0.051 0.000 0.967 89 K CA -0.209 56.090 56.287 0.020 0.000 0.863 89 K CB 1.549 34.055 32.500 0.009 0.000 1.107 89 K HN 0.866 nan 8.250 nan 0.000 0.436 90 T N -1.484 113.199 114.554 0.216 0.000 2.918 90 T HA 0.043 4.393 4.350 0.000 0.000 0.302 90 T C 1.337 176.172 174.700 0.224 0.000 1.045 90 T CA -0.775 61.503 62.100 0.297 0.000 1.114 90 T CB 0.886 70.085 68.868 0.551 0.000 0.965 90 T HN 0.197 nan 8.240 nan 0.000 0.540 91 V N 1.032 121.056 119.914 0.184 0.000 2.407 91 V HA -0.049 4.071 4.120 0.000 0.000 0.248 91 V C 1.234 177.485 176.094 0.262 0.000 1.055 91 V CA 1.574 63.963 62.300 0.148 0.000 1.049 91 V CB -0.886 31.019 31.823 0.136 0.000 0.662 91 V HN 0.848 nan 8.190 nan 0.000 0.455 92 E N -1.030 119.342 120.200 0.287 0.000 2.343 92 E HA 0.283 4.633 4.350 0.000 0.000 0.269 92 E C -0.747 175.956 176.600 0.171 0.000 1.047 92 E CA -0.241 56.232 56.400 0.122 0.000 0.874 92 E CB 0.525 30.139 29.700 -0.143 0.000 1.033 92 E HN 0.360 nan 8.360 nan 0.000 0.409 93 Y N 2.157 122.366 120.300 -0.153 0.000 2.334 93 Y HA 0.440 4.991 4.550 0.000 0.000 0.328 93 Y C -1.080 174.544 175.900 -0.461 0.000 1.130 93 Y CA -0.581 57.315 58.100 -0.340 0.000 1.163 93 Y CB 0.547 38.733 38.460 -0.458 0.000 1.207 93 Y HN 0.415 nan 8.280 nan 0.000 0.471 94 F N 3.680 123.336 119.950 -0.490 0.000 2.532 94 F HA 0.404 4.931 4.527 0.000 0.000 0.321 94 F C -0.332 175.290 175.800 -0.297 0.000 1.089 94 F CA -0.928 56.939 58.000 -0.221 0.000 0.926 94 F CB 1.430 40.405 39.000 -0.042 0.000 1.168 94 F HN 0.431 nan 8.300 nan 0.000 0.459 95 N N 3.803 122.560 118.700 0.095 0.000 2.696 95 N HA 0.284 5.024 4.740 0.000 0.000 0.246 95 N C -1.155 174.428 175.510 0.122 0.000 1.057 95 N CA -0.293 52.791 53.050 0.057 0.000 0.867 95 N CB 1.121 39.636 38.487 0.046 0.000 1.141 95 N HN 0.312 nan 8.380 nan 0.000 0.517 96 I N 2.856 123.536 120.570 0.183 0.000 2.396 96 I HA 0.292 4.463 4.170 0.000 0.000 0.289 96 I C -1.881 174.332 176.117 0.161 0.000 1.056 96 I CA -2.412 59.023 61.300 0.225 0.000 1.365 96 I CB 0.150 38.314 38.000 0.273 0.000 1.407 96 I HN 0.040 nan 8.210 nan 0.000 0.509 97 P HA 0.110 nan 4.420 nan 0.000 0.271 97 P C 1.036 178.411 177.300 0.125 0.000 1.233 97 P CA -0.051 63.115 63.100 0.111 0.000 0.789 97 P CB 0.443 32.210 31.700 0.112 0.000 0.951 98 R N 1.235 121.792 120.500 0.094 0.000 2.355 98 R HA -0.172 4.168 4.340 0.000 0.000 0.219 98 R C 1.435 177.797 176.300 0.103 0.000 1.107 98 R CA 2.093 58.246 56.100 0.088 0.000 1.021 98 R CB -1.859 28.479 30.300 0.064 0.000 0.852 98 R HN 0.560 nan 8.270 nan 0.000 0.475 99 D N -1.457 119.024 120.400 0.134 0.000 2.355 99 D HA 0.113 4.753 4.640 0.000 0.000 0.206 99 D C -0.319 176.094 176.300 0.189 0.000 1.010 99 D CA 0.575 54.670 54.000 0.157 0.000 0.875 99 D CB 0.549 41.462 40.800 0.189 0.000 0.966 99 D HN 0.226 nan 8.370 nan 0.000 0.512 100 V N 1.357 121.401 119.914 0.216 0.000 2.876 100 V HA 0.450 4.570 4.120 0.000 0.000 0.312 100 V C -0.386 175.832 176.094 0.208 0.000 1.085 100 V CA -0.951 61.510 62.300 0.269 0.000 0.945 100 V CB 2.117 34.198 31.823 0.430 0.000 1.017 100 V HN 0.098 nan 8.190 nan 0.000 0.428 101 M N 3.746 123.465 119.600 0.199 0.000 2.465 101 M HA 0.827 5.307 4.480 0.000 0.000 0.316 101 M C -2.051 174.333 176.300 0.140 0.000 1.121 101 M CA -0.473 54.894 55.300 0.113 0.000 0.934 101 M CB 2.072 34.685 32.600 0.023 0.000 1.692 101 M HN 0.439 nan 8.290 nan 0.000 0.444 102 V N 4.780 124.698 119.914 0.006 0.000 2.483 102 V HA 0.551 4.671 4.120 0.000 0.000 0.297 102 V C -0.531 175.529 176.094 -0.057 0.000 1.027 102 V CA -0.791 61.444 62.300 -0.109 0.000 0.855 102 V CB 1.515 33.115 31.823 -0.371 0.000 0.995 102 V HN 0.745 nan 8.190 nan 0.000 0.424 103 V N 3.320 123.258 119.914 0.040 0.000 2.612 103 V HA 0.474 4.594 4.120 0.000 0.000 0.301 103 V C -0.078 176.036 176.094 0.034 0.000 1.046 103 V CA -0.431 61.896 62.300 0.045 0.000 0.946 103 V CB 1.919 33.820 31.823 0.130 0.000 1.003 103 V HN 1.040 nan 8.190 nan 0.000 0.459 104 C N 5.721 124.996 119.300 -0.042 0.000 2.345 104 C HA 0.863 5.323 4.460 0.000 0.000 0.323 104 C C -0.248 174.638 174.990 -0.172 0.000 1.276 104 C CA -0.277 58.606 59.018 -0.226 0.000 1.543 104 C CB 0.093 27.689 27.740 -0.240 0.000 2.211 104 C HN 0.878 nan 8.230 nan 0.000 0.493 105 V N 3.998 123.798 119.914 -0.190 0.000 3.126 105 V HA 1.001 5.121 4.120 0.000 0.000 0.314 105 V C 0.447 176.475 176.094 -0.110 0.000 1.138 105 V CA -0.046 62.188 62.300 -0.110 0.000 1.034 105 V CB 1.141 32.929 31.823 -0.059 0.000 1.075 105 V HN 1.111 nan 8.190 nan 0.000 0.442 106 G N 0.803 109.555 108.800 -0.080 0.000 2.580 106 G HA2 0.534 4.494 3.960 0.000 0.000 0.278 106 G HA3 0.534 4.494 3.960 0.000 0.000 0.278 106 G C -0.597 174.289 174.900 -0.024 0.000 1.212 106 G CA -0.751 44.309 45.100 -0.067 0.000 0.939 106 G HN 0.692 nan 8.290 nan 0.000 0.513 107 K N 0.009 120.420 120.400 0.018 0.000 2.130 107 K HA 0.257 4.577 4.320 0.000 0.000 0.268 107 K C 1.597 178.184 176.600 -0.021 0.000 0.983 107 K CA -0.356 55.934 56.287 0.006 0.000 0.893 107 K CB 1.604 34.112 32.500 0.013 0.000 1.066 107 K HN 0.521 nan 8.250 nan 0.000 0.450 108 S N 0.789 116.467 115.700 -0.037 0.000 2.400 108 S HA -0.160 4.310 4.470 0.000 0.000 0.232 108 S C 1.559 176.126 174.600 -0.055 0.000 1.025 108 S CA 1.797 59.974 58.200 -0.039 0.000 0.993 108 S CB -0.368 62.811 63.200 -0.035 0.000 0.808 108 S HN 0.576 nan 8.310 nan 0.000 0.478 109 T N 0.969 115.457 114.554 -0.111 0.000 2.720 109 T HA -0.046 4.304 4.350 0.000 0.000 0.268 109 T C 1.339 175.957 174.700 -0.138 0.000 1.037 109 T CA 1.720 63.719 62.100 -0.170 0.000 1.144 109 T CB -0.455 68.229 68.868 -0.307 0.000 0.864 109 T HN 0.558 nan 8.240 nan 0.000 0.444 110 Y N 0.970 121.250 120.300 -0.034 0.000 2.269 110 Y HA 0.338 4.889 4.550 0.000 0.000 0.294 110 Y C 2.639 178.479 175.900 -0.101 0.000 1.120 110 Y CA -0.220 57.838 58.100 -0.071 0.000 1.159 110 Y CB -1.082 37.284 38.460 -0.156 0.000 1.024 110 Y HN 0.164 nan 8.280 nan 0.000 0.532 111 A N 1.140 123.988 122.820 0.046 0.000 1.940 111 A HA -0.225 4.095 4.320 0.000 0.000 0.219 111 A C 2.296 179.878 177.584 -0.004 0.000 1.176 111 A CA 1.927 53.957 52.037 -0.013 0.000 0.631 111 A CB -0.721 18.260 19.000 -0.031 0.000 0.814 111 A HN 0.535 nan 8.150 nan 0.000 0.446 112 R N -0.939 119.563 120.500 0.003 0.000 2.280 112 R HA -0.025 4.315 4.340 0.000 0.000 0.207 112 R C 0.945 177.253 176.300 0.013 0.000 1.043 112 R CA 1.489 57.589 56.100 0.000 0.000 1.006 112 R CB -0.838 29.457 30.300 -0.007 0.000 0.885 112 R HN 0.409 nan 8.270 nan 0.000 0.467 113 C N 0.595 119.915 119.300 0.034 0.000 2.791 113 C HA 0.412 4.872 4.460 0.000 0.000 0.270 113 C C 1.425 176.431 174.990 0.026 0.000 1.257 113 C CA 0.172 59.216 59.018 0.044 0.000 1.699 113 C CB -0.252 27.542 27.740 0.089 0.000 1.904 113 C HN 0.833 nan 8.230 nan 0.000 0.603 114 G N 1.012 109.816 108.800 0.007 0.000 2.157 114 G HA2 -0.181 3.779 3.960 0.000 0.000 0.239 114 G HA3 -0.181 3.779 3.960 0.000 0.000 0.239 114 G C -0.137 174.745 174.900 -0.029 0.000 0.982 114 G CA -0.394 44.701 45.100 -0.009 0.000 0.650 114 G HN 0.377 nan 8.290 nan 0.000 0.527 115 I N 1.743 122.283 120.570 -0.050 0.000 2.379 115 I HA 0.355 4.525 4.170 0.000 0.000 0.290 115 I C 0.749 176.757 176.117 -0.181 0.000 1.063 115 I CA -0.846 60.371 61.300 -0.139 0.000 1.351 115 I CB 0.926 38.763 38.000 -0.272 0.000 1.410 115 I HN -0.099 nan 8.210 nan 0.000 0.505 116 V N 7.860 127.683 119.914 -0.153 0.000 2.370 116 V HA 0.276 4.396 4.120 0.000 0.000 0.279 116 V C 0.290 176.284 176.094 -0.167 0.000 1.029 116 V CA -0.758 61.458 62.300 -0.140 0.000 0.870 116 V CB 1.963 33.735 31.823 -0.085 0.000 0.984 116 V HN 0.396 nan 8.190 nan 0.000 0.451 117 V N 5.207 125.008 119.914 -0.188 0.000 2.432 117 V HA 0.241 4.362 4.120 0.000 0.000 0.271 117 V C 0.651 176.723 176.094 -0.036 0.000 1.046 117 V CA -0.203 62.044 62.300 -0.088 0.000 0.945 117 V CB 1.006 32.774 31.823 -0.091 0.000 0.992 117 V HN 0.937 nan 8.190 nan 0.000 0.471 118 N N 4.512 123.217 118.700 0.008 0.000 2.918 118 N HA 0.347 5.087 4.740 0.000 0.000 0.270 118 N C -1.383 174.110 175.510 -0.028 0.000 1.536 118 N CA -0.183 52.844 53.050 -0.038 0.000 0.877 118 N CB 1.117 39.556 38.487 -0.078 0.000 1.190 118 N HN 0.449 nan 8.380 nan 0.000 0.492 119 V N 2.133 122.029 119.914 -0.030 0.000 2.407 119 V HA 0.282 4.402 4.120 0.000 0.000 0.291 119 V C 0.637 176.690 176.094 -0.067 0.000 1.018 119 V CA -0.653 61.627 62.300 -0.032 0.000 0.842 119 V CB 1.342 33.164 31.823 -0.001 0.000 0.996 119 V HN 0.479 nan 8.190 nan 0.000 0.426 120 T N 3.870 118.369 114.554 -0.092 0.000 2.849 120 T HA 0.553 4.903 4.350 0.000 0.000 0.284 120 T C -2.444 172.170 174.700 -0.143 0.000 1.004 120 T CA -1.718 60.317 62.100 -0.110 0.000 1.021 120 T CB 1.049 69.852 68.868 -0.108 0.000 1.013 120 T HN 0.420 nan 8.240 nan 0.000 0.527 121 P HA 0.222 nan 4.420 nan 0.000 0.267 121 P C -0.641 176.515 177.300 -0.240 0.000 1.200 121 P CA -0.351 62.655 63.100 -0.157 0.000 0.772 121 P CB 0.253 31.871 31.700 -0.137 0.000 0.855 122 L N 2.726 123.776 121.223 -0.288 0.000 2.278 122 L HA 0.212 4.552 4.340 0.000 0.000 0.287 122 L C 1.008 177.777 176.870 -0.169 0.000 1.072 122 L CA -0.508 54.086 54.840 -0.410 0.000 0.819 122 L CB 0.168 41.923 42.059 -0.508 0.000 1.176 122 L HN 0.284 nan 8.230 nan 0.000 0.435 123 E N 4.128 124.264 120.200 -0.108 0.000 2.373 123 E HA 0.240 4.590 4.350 0.000 0.000 0.263 123 E C -2.223 174.435 176.600 0.098 0.000 1.073 123 E CA -1.995 54.408 56.400 0.004 0.000 0.894 123 E CB 0.412 30.122 29.700 0.018 0.000 1.008 123 E HN 0.262 nan 8.360 nan 0.000 0.420 124 P HA -0.109 nan 4.420 nan 0.000 0.259 124 P C 0.690 178.071 177.300 0.135 0.000 1.155 124 P CA 1.495 64.666 63.100 0.120 0.000 0.759 124 P CB 0.138 31.892 31.700 0.091 0.000 0.753 125 G N 1.504 110.392 108.800 0.146 0.000 2.175 125 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 125 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 125 G C -0.083 174.893 174.900 0.127 0.000 0.982 125 G CA -0.355 44.813 45.100 0.113 0.000 0.641 125 G HN 0.540 nan 8.290 nan 0.000 0.527 126 W N 1.607 122.904 121.300 -0.004 0.000 2.181 126 W HA 0.612 5.272 4.660 0.000 0.000 0.335 126 W C 0.425 176.914 176.519 -0.050 0.000 1.310 126 W CA 0.709 58.035 57.345 -0.030 0.000 1.226 126 W CB 1.087 30.517 29.460 -0.050 0.000 1.155 126 W HN 0.323 nan 8.180 nan 0.000 0.565 127 S N 3.583 118.731 115.700 -0.921 0.000 2.547 127 S HA 0.836 5.307 4.470 0.000 0.000 0.281 127 S C -0.378 173.219 174.600 -1.672 0.000 1.118 127 S CA 0.148 57.804 58.200 -0.907 0.000 0.947 127 S CB 0.916 63.874 63.200 -0.403 0.000 1.053 127 S HN 1.244 nan 8.310 nan 0.000 0.482 128 G N 2.385 110.133 108.800 -1.753 0.000 2.352 128 G HA2 0.257 4.217 3.960 0.000 0.000 0.302 128 G HA3 0.257 4.217 3.960 0.000 0.000 0.302 128 G C -2.302 172.101 174.900 -0.828 0.000 1.370 128 G CA -0.896 43.356 45.100 -1.413 0.000 0.918 128 G HN 0.560 nan 8.290 nan 0.000 0.610 129 Y N -0.308 119.966 120.300 -0.044 0.000 2.319 129 Y HA 0.468 5.018 4.550 0.000 0.000 0.328 129 Y C 1.186 177.334 175.900 0.413 0.000 1.133 129 Y CA -0.498 57.748 58.100 0.244 0.000 1.265 129 Y CB 1.389 39.982 38.460 0.220 0.000 1.218 129 Y HN 0.327 nan 8.280 nan 0.000 0.508 130 V N 3.099 123.352 119.914 0.565 0.000 2.614 130 V HA 0.095 4.215 4.120 0.000 0.000 0.291 130 V C 0.294 176.542 176.094 0.257 0.000 1.049 130 V CA -0.576 61.921 62.300 0.329 0.000 1.038 130 V CB 0.987 32.904 31.823 0.157 0.000 0.980 130 V HN 0.788 nan 8.190 nan 0.000 0.481 131 T N 7.118 121.772 114.554 0.166 0.000 2.737 131 T HA 0.434 4.784 4.350 0.000 0.000 0.296 131 T C -0.078 174.677 174.700 0.091 0.000 0.922 131 T CA -0.063 62.107 62.100 0.118 0.000 1.079 131 T CB -0.075 68.854 68.868 0.101 0.000 0.892 131 T HN 0.335 nan 8.240 nan 0.000 0.514 132 L N 3.458 124.725 121.223 0.073 0.000 2.312 132 L HA 0.457 4.797 4.340 0.000 0.000 0.281 132 L C 0.724 177.632 176.870 0.063 0.000 1.070 132 L CA -0.517 54.360 54.840 0.062 0.000 0.805 132 L CB 0.816 42.844 42.059 -0.051 0.000 1.174 132 L HN 0.466 nan 8.230 nan 0.000 0.434 133 E N 3.274 123.573 120.200 0.165 0.000 2.145 133 E HA 0.296 4.646 4.350 0.000 0.000 0.262 133 E C -1.709 175.137 176.600 0.410 0.000 0.883 133 E CA -0.589 55.945 56.400 0.224 0.000 0.748 133 E CB 1.184 30.950 29.700 0.111 0.000 1.140 133 E HN 0.195 nan 8.360 nan 0.000 0.417 134 F N 1.832 121.841 119.950 0.098 0.000 2.361 134 F HA 0.296 4.823 4.527 0.000 0.000 0.364 134 F C 0.388 176.243 175.800 0.092 0.000 1.117 134 F CA -0.982 57.040 58.000 0.037 0.000 1.071 134 F CB 1.603 40.583 39.000 -0.032 0.000 1.188 134 F HN 0.108 nan 8.300 nan 0.000 0.464 135 S N 3.132 118.928 115.700 0.160 0.000 2.438 135 S HA 0.173 4.643 4.470 0.000 0.000 0.293 135 S C -0.053 174.584 174.600 0.062 0.000 1.141 135 S CA -0.670 57.601 58.200 0.119 0.000 1.080 135 S CB 0.517 63.714 63.200 -0.005 0.000 0.978 135 S HN 0.476 nan 8.310 nan 0.000 0.479 136 N N 2.418 121.175 118.700 0.096 0.000 2.439 136 N HA 0.089 4.829 4.740 0.000 0.000 0.243 136 N C 0.933 176.466 175.510 0.039 0.000 1.088 136 N CA -0.299 52.782 53.050 0.052 0.000 0.940 136 N CB 0.699 39.224 38.487 0.063 0.000 1.180 136 N HN 0.626 nan 8.380 nan 0.000 0.505 137 T N -0.640 113.922 114.554 0.012 0.000 3.144 137 T HA 0.087 4.437 4.350 0.000 0.000 0.249 137 T C 0.783 175.487 174.700 0.008 0.000 1.089 137 T CA -0.321 61.782 62.100 0.005 0.000 0.989 137 T CB -0.374 68.487 68.868 -0.011 0.000 0.992 137 T HN 0.365 nan 8.240 nan 0.000 0.540 138 S N 1.670 117.378 115.700 0.013 0.000 2.654 138 S HA 0.493 4.963 4.470 0.000 0.000 0.283 138 S C -2.017 172.593 174.600 0.017 0.000 1.180 138 S CA -1.470 56.738 58.200 0.013 0.000 1.021 138 S CB 1.719 64.928 63.200 0.015 0.000 1.018 138 S HN 0.040 nan 8.310 nan 0.000 0.532 139 P HA 0.251 nan 4.420 nan 0.000 0.245 139 P C -0.322 176.987 177.300 0.015 0.000 1.212 139 P CA 0.240 63.349 63.100 0.014 0.000 0.774 139 P CB -0.064 31.642 31.700 0.010 0.000 0.999 140 L N 0.580 121.812 121.223 0.016 0.000 2.333 140 L HA 0.527 4.867 4.340 0.000 0.000 0.269 140 L C -2.426 174.455 176.870 0.018 0.000 1.010 140 L CA -3.021 51.828 54.840 0.015 0.000 0.818 140 L CB 2.195 44.263 42.059 0.014 0.000 1.306 140 L HN -0.330 nan 8.230 nan 0.000 0.430 141 P HA 0.162 nan 4.420 nan 0.000 0.272 141 P C -1.149 176.160 177.300 0.014 0.000 1.223 141 P CA -0.181 62.928 63.100 0.014 0.000 0.784 141 P CB 1.006 32.711 31.700 0.009 0.000 0.923 142 V N 2.432 122.355 119.914 0.015 0.000 2.709 142 V HA 0.340 4.460 4.120 0.000 0.000 0.308 142 V C 0.173 176.273 176.094 0.009 0.000 1.062 142 V CA -0.824 61.491 62.300 0.026 0.000 0.901 142 V CB 2.060 33.909 31.823 0.044 0.000 1.003 142 V HN 0.439 nan 8.190 nan 0.000 0.425 143 K N 3.223 123.629 120.400 0.010 0.000 2.205 143 K HA 0.703 5.023 4.320 0.000 0.000 0.279 143 K C -0.710 175.896 176.600 0.012 0.000 1.027 143 K CA -0.364 55.886 56.287 -0.061 0.000 0.932 143 K CB 1.501 33.893 32.500 -0.180 0.000 1.032 143 K HN 0.662 nan 8.250 nan 0.000 0.466 144 V N 1.317 121.187 119.914 -0.074 0.000 2.823 144 V HA 0.512 4.633 4.120 0.000 0.000 0.312 144 V C -1.488 174.619 176.094 0.021 0.000 1.072 144 V CA -0.961 61.376 62.300 0.061 0.000 0.937 144 V CB 1.180 32.944 31.823 -0.098 0.000 1.013 144 V HN 0.678 nan 8.190 nan 0.000 0.430 145 Y N 2.267 122.751 120.300 0.307 0.000 2.328 145 Y HA 0.769 5.319 4.550 0.000 0.000 0.337 145 Y C 0.861 176.882 175.900 0.202 0.000 0.966 145 Y CA -0.098 58.162 58.100 0.267 0.000 1.136 145 Y CB 1.802 40.423 38.460 0.269 0.000 1.170 145 Y HN 1.086 nan 8.280 nan 0.000 0.470 146 A N 2.539 125.492 122.820 0.222 0.000 2.445 146 A HA 0.398 4.718 4.320 0.000 0.000 0.242 146 A C -0.142 177.385 177.584 -0.095 0.000 1.075 146 A CA -0.082 51.865 52.037 -0.149 0.000 0.777 146 A CB -0.387 18.261 19.000 -0.586 0.000 1.013 146 A HN 0.891 nan 8.150 nan 0.000 0.493 147 F N -1.741 118.291 119.950 0.137 0.000 2.840 147 F HA -0.189 4.338 4.527 0.000 0.000 0.310 147 F C 0.446 176.251 175.800 0.009 0.000 0.688 147 F CA 1.416 59.437 58.000 0.034 0.000 1.286 147 F CB -2.164 36.865 39.000 0.048 0.000 1.612 147 F HN 0.727 nan 8.300 nan 0.000 0.335 148 E N -0.510 119.831 120.200 0.235 0.000 2.359 148 E HA 0.614 4.964 4.350 0.000 0.000 0.266 148 E C 0.642 177.403 176.600 0.268 0.000 0.920 148 E CA -0.799 55.758 56.400 0.262 0.000 0.788 148 E CB 1.458 31.320 29.700 0.270 0.000 1.279 148 E HN 0.138 nan 8.360 nan 0.000 0.438 149 G N -0.116 108.875 108.800 0.319 0.000 2.321 149 G HA2 0.228 4.188 3.960 0.000 0.000 0.237 149 G HA3 0.228 4.188 3.960 0.000 0.000 0.237 149 G C 0.247 175.357 174.900 0.350 0.000 1.282 149 G CA 0.626 45.907 45.100 0.302 0.000 0.886 149 G HN 0.475 nan 8.290 nan 0.000 0.528 150 A N 0.886 123.934 122.820 0.380 0.000 2.295 150 A HA 0.501 4.821 4.320 0.000 0.000 0.193 150 A C 0.913 178.769 177.584 0.454 0.000 1.512 150 A CA 1.238 53.618 52.037 0.570 0.000 1.103 150 A CB -0.098 19.220 19.000 0.530 0.000 1.331 150 A HN 1.867 nan 8.150 nan 0.000 0.501 151 C N -2.474 116.971 119.300 0.241 0.000 3.306 151 C HA 0.733 5.193 4.460 0.000 0.000 0.335 151 C C -0.970 173.998 174.990 -0.037 0.000 1.382 151 C CA -0.773 58.273 59.018 0.047 0.000 1.254 151 C CB 0.823 28.510 27.740 -0.088 0.000 1.555 151 C HN 0.502 nan 8.230 nan 0.000 0.463 152 Q N 0.278 119.995 119.800 -0.138 0.000 2.333 152 Q HA 0.730 5.070 4.340 0.000 0.000 0.267 152 Q C -1.781 174.059 176.000 -0.267 0.000 1.012 152 Q CA -0.374 55.388 55.803 -0.068 0.000 0.824 152 Q CB 1.249 30.002 28.738 0.024 0.000 1.290 152 Q HN 0.630 nan 8.270 nan 0.000 0.449 153 F N 3.103 123.142 119.950 0.148 0.000 2.404 153 F HA 0.436 4.963 4.527 0.000 0.000 0.339 153 F C -0.346 175.388 175.800 -0.110 0.000 1.105 153 F CA -0.575 57.372 58.000 -0.087 0.000 1.087 153 F CB 0.938 39.778 39.000 -0.267 0.000 1.143 153 F HN 0.338 nan 8.300 nan 0.000 0.491 154 L N 3.849 125.044 121.223 -0.046 0.000 2.333 154 L HA 0.471 4.811 4.340 0.000 0.000 0.280 154 L C -1.157 175.619 176.870 -0.157 0.000 1.004 154 L CA -0.631 54.203 54.840 -0.008 0.000 0.820 154 L CB 1.234 43.297 42.059 0.008 0.000 1.247 154 L HN 0.409 nan 8.230 nan 0.000 0.416 155 F N 2.718 122.722 119.950 0.090 0.000 2.391 155 F HA 0.424 4.951 4.527 0.000 0.000 0.359 155 F C -0.088 175.619 175.800 -0.156 0.000 1.122 155 F CA -0.262 57.807 58.000 0.114 0.000 1.120 155 F CB 0.683 39.866 39.000 0.305 0.000 1.142 155 F HN 0.180 nan 8.300 nan 0.000 0.483 156 F N 2.072 122.057 119.950 0.059 0.000 2.410 156 F HA 0.542 5.069 4.527 0.000 0.000 0.349 156 F C 0.546 176.312 175.800 -0.058 0.000 1.117 156 F CA -0.037 57.941 58.000 -0.037 0.000 1.104 156 F CB 1.603 40.586 39.000 -0.029 0.000 1.122 156 F HN 0.433 nan 8.300 nan 0.000 0.483 157 S N 0.000 115.681 115.700 -0.031 0.000 2.498 157 S HA 0.000 4.470 4.470 0.000 0.000 0.327 157 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 157 S CB 0.000 63.110 63.200 -0.150 0.000 0.593 157 S HN 0.000 nan 8.310 nan 0.000 0.517