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 2bxu_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.149 176.117 0.053 0.000 1.063 16 I CA 0.000 61.330 61.300 0.051 0.000 1.566 16 I CB 0.000 38.016 38.000 0.027 0.000 1.214 17 V N 5.965 125.916 119.914 0.061 0.000 2.394 17 V HA 0.479 4.578 4.120 -0.036 0.000 0.282 17 V C 0.598 176.730 176.094 0.063 0.000 1.031 17 V CA -0.262 62.072 62.300 0.057 0.000 0.881 17 V CB 1.239 33.096 31.823 0.056 0.000 0.982 17 V HN 0.841 nan 8.190 nan 0.000 0.451 18 E N 2.173 122.404 120.200 0.052 0.000 2.442 18 E HA -0.154 4.174 4.350 -0.036 0.000 0.256 18 E C 0.411 177.045 176.600 0.057 0.000 1.095 18 E CA 0.973 57.404 56.400 0.052 0.000 0.747 18 E CB -1.129 28.608 29.700 0.061 0.000 1.310 18 E HN 0.994 nan 8.360 nan 0.000 0.396 19 G N -0.331 108.497 108.800 0.046 0.000 2.857 19 G HA2 0.783 4.722 3.960 -0.036 0.000 0.217 19 G HA3 0.783 4.722 3.960 -0.036 0.000 0.217 19 G C -0.291 174.625 174.900 0.028 0.000 1.357 19 G CA 0.313 45.437 45.100 0.040 0.000 1.033 19 G HN 0.470 nan 8.290 nan 0.000 0.571 20 S N -0.990 114.720 115.700 0.017 0.000 2.547 20 S HA 0.431 4.879 4.470 -0.036 0.000 0.270 20 S C -1.698 172.906 174.600 0.008 0.000 1.150 20 S CA -0.890 57.320 58.200 0.016 0.000 0.850 20 S CB 1.758 64.971 63.200 0.021 0.000 1.118 20 S HN 0.442 nan 8.310 nan 0.000 0.461 21 D N 1.602 122.012 120.400 0.017 0.000 2.548 21 D HA 0.440 5.058 4.640 -0.036 0.000 0.231 21 D C 0.585 176.914 176.300 0.049 0.000 1.142 21 D CA 0.810 54.826 54.000 0.027 0.000 0.866 21 D CB 0.322 41.157 40.800 0.059 0.000 1.190 21 D HN 0.897 nan 8.370 nan 0.000 0.469 22 A N 2.169 125.037 122.820 0.080 0.000 2.286 22 A HA 0.316 4.614 4.320 -0.036 0.000 0.286 22 A C 0.222 177.908 177.584 0.169 0.000 1.097 22 A CA -0.586 51.506 52.037 0.092 0.000 0.821 22 A CB 0.463 19.490 19.000 0.044 0.000 1.076 22 A HN 0.576 nan 8.150 nan 0.000 0.490 23 E N 0.683 120.898 120.200 0.025 0.000 2.313 23 E HA 0.253 4.582 4.350 -0.036 0.000 0.272 23 E C -0.356 176.162 176.600 -0.137 0.000 1.038 23 E CA -0.670 55.701 56.400 -0.048 0.000 0.863 23 E CB 0.775 30.438 29.700 -0.062 0.000 1.060 23 E HN 0.441 nan 8.360 nan 0.000 0.402 24 I N 2.114 122.543 120.570 -0.237 0.000 2.826 24 I HA -0.091 4.057 4.170 -0.036 0.000 0.295 24 I C 1.526 177.563 176.117 -0.132 0.000 1.213 24 I CA 1.189 62.336 61.300 -0.255 0.000 1.436 24 I CB -0.581 37.317 38.000 -0.170 0.000 1.348 24 I HN 0.953 nan 8.210 nan 0.000 0.570 25 G N 5.552 114.307 108.800 -0.076 0.000 2.168 25 G HA2 -0.358 3.580 3.960 -0.036 0.000 0.257 25 G HA3 -0.358 3.580 3.960 -0.036 0.000 0.257 25 G C 0.994 175.719 174.900 -0.291 0.000 0.997 25 G CA 0.661 45.667 45.100 -0.156 0.000 0.708 25 G HN 0.670 nan 8.290 nan 0.000 0.520 26 M N -0.132 119.307 119.600 -0.268 0.000 2.394 26 M HA 0.185 4.643 4.480 -0.036 0.000 0.264 26 M C 0.795 176.735 176.300 -0.601 0.000 1.073 26 M CA 1.787 56.874 55.300 -0.356 0.000 1.111 26 M CB 0.249 32.711 32.600 -0.230 0.000 1.401 26 M HN 0.140 nan 8.290 nan 0.000 0.448 27 S N 1.151 116.483 115.700 -0.613 0.000 2.204 27 S HA 0.293 4.741 4.470 -0.036 0.000 0.147 27 S C -2.017 172.044 174.600 -0.899 0.000 1.711 27 S CA -0.969 56.648 58.200 -0.972 0.000 1.274 27 S CB 0.959 63.830 63.200 -0.549 0.000 1.257 27 S HN 0.297 nan 8.310 nan 0.000 0.404 28 P HA -0.018 nan 4.420 nan 0.000 0.236 28 P C 0.300 177.447 177.300 -0.255 0.000 1.172 28 P CA 0.591 63.408 63.100 -0.471 0.000 0.759 28 P CB -0.271 31.201 31.700 -0.380 0.000 0.843 29 W N -1.717 119.552 121.300 -0.051 0.000 2.998 29 W HA 0.465 5.106 4.660 -0.033 0.000 0.336 29 W C 0.566 177.090 176.519 0.008 0.000 1.112 29 W CA -0.657 56.663 57.345 -0.042 0.000 1.682 29 W CB -1.246 28.172 29.460 -0.070 0.000 1.065 29 W HN -0.216 nan 8.180 nan 0.000 0.570 30 Q N 2.261 122.122 119.800 0.103 0.000 2.361 30 Q HA 0.354 4.673 4.340 -0.036 0.000 0.276 30 Q C -0.690 175.442 176.000 0.221 0.000 1.022 30 Q CA 0.437 56.326 55.803 0.143 0.000 0.898 30 Q CB 1.032 29.749 28.738 -0.035 0.000 1.246 30 Q HN 0.107 nan 8.270 nan 0.000 0.410 31 V N 4.698 124.773 119.914 0.268 0.000 2.925 31 V HA 0.477 4.575 4.120 -0.036 0.000 0.311 31 V C -0.698 175.631 176.094 0.391 0.000 1.104 31 V CA -0.907 61.567 62.300 0.290 0.000 0.954 31 V CB 2.109 34.064 31.823 0.220 0.000 1.022 31 V HN 0.952 nan 8.190 nan 0.000 0.427 32 M N 4.010 123.808 119.600 0.331 0.000 2.243 32 M HA 0.601 5.059 4.480 -0.036 0.000 0.324 32 M C -1.830 174.601 176.300 0.217 0.000 1.031 32 M CA -0.868 54.615 55.300 0.306 0.000 0.949 32 M CB 1.460 34.091 32.600 0.052 0.000 1.615 32 M HN 0.577 nan 8.290 nan 0.000 0.430 33 L N 6.019 127.371 121.223 0.214 0.000 2.268 33 L HA 0.424 4.742 4.340 -0.036 0.000 0.289 33 L C -1.607 175.380 176.870 0.195 0.000 1.064 33 L CA 0.245 55.188 54.840 0.171 0.000 0.824 33 L CB 0.330 42.461 42.059 0.120 0.000 1.202 33 L HN 0.630 nan 8.230 nan 0.000 0.433 34 F N 4.983 124.944 119.950 0.018 0.000 2.420 34 F HA 0.470 4.975 4.527 -0.037 0.000 0.342 34 F C 0.409 176.206 175.800 -0.005 0.000 1.113 34 F CA -0.589 57.408 58.000 -0.005 0.000 1.059 34 F CB 0.732 39.720 39.000 -0.021 0.000 1.128 34 F HN 0.453 nan 8.300 nan 0.000 0.475 35 R N 5.660 125.818 120.500 -0.571 0.000 2.216 35 R HA 0.188 4.506 4.340 -0.036 0.000 0.332 35 R C 0.897 176.864 176.300 -0.555 0.000 1.056 35 R CA -0.253 55.596 56.100 -0.418 0.000 0.901 35 R CB 0.730 30.835 30.300 -0.324 0.000 1.039 35 R HN 0.810 nan 8.270 nan 0.000 0.456 36 K N 3.152 123.419 120.400 -0.222 0.000 2.362 36 K HA -0.063 4.236 4.320 -0.036 0.000 0.202 36 K C -1.443 175.077 176.600 -0.134 0.000 1.045 36 K CA 0.490 56.718 56.287 -0.099 0.000 0.936 36 K CB -0.715 31.774 32.500 -0.018 0.000 0.747 36 K HN 0.561 nan 8.250 nan 0.000 0.467 37 P HA -0.094 nan 4.420 nan 0.000 0.265 37 P C -0.810 176.374 177.300 -0.194 0.000 1.193 37 P CA 0.477 63.513 63.100 -0.108 0.000 0.765 37 P CB 0.444 32.098 31.700 -0.076 0.000 0.823 38 Q N 2.372 122.060 119.800 -0.188 0.000 2.339 38 Q HA -0.037 4.282 4.340 -0.036 0.000 0.308 38 Q C 0.526 176.305 176.000 -0.368 0.000 1.097 38 Q CA 1.217 56.809 55.803 -0.351 0.000 1.007 38 Q CB -0.144 28.631 28.738 0.063 0.000 1.051 38 Q HN 0.528 nan 8.270 nan 0.000 0.381 39 E N 1.515 121.290 120.200 -0.708 0.000 2.389 39 E HA 0.200 4.528 4.350 -0.036 0.000 0.281 39 E C -1.581 174.834 176.600 -0.308 0.000 1.072 39 E CA -1.009 55.200 56.400 -0.319 0.000 0.845 39 E CB 0.379 29.974 29.700 -0.175 0.000 1.239 39 E HN 0.309 nan 8.360 nan 0.000 0.434 40 L N 2.777 123.977 121.223 -0.038 0.000 2.499 40 L HA 0.131 4.449 4.340 -0.036 0.000 0.273 40 L C -0.234 176.648 176.870 0.020 0.000 1.195 40 L CA 0.411 55.287 54.840 0.060 0.000 0.882 40 L CB 0.277 42.404 42.059 0.113 0.000 1.133 40 L HN 0.846 nan 8.230 nan 0.000 0.483 41 L N 3.565 124.812 121.223 0.041 0.000 2.356 41 L HA 0.223 4.541 4.340 -0.036 0.000 0.193 41 L C 0.305 177.216 176.870 0.068 0.000 1.087 41 L CA 0.332 55.188 54.840 0.027 0.000 0.817 41 L CB 0.412 42.473 42.059 0.004 0.000 1.035 41 L HN 0.657 nan 8.230 nan 0.000 0.482 42 c N -2.079 116.584 118.600 0.105 0.000 3.295 42 c HA 0.594 5.142 4.570 -0.036 0.000 0.341 42 c C 0.359 174.561 174.090 0.186 0.000 1.418 42 c CA -0.984 55.416 56.329 0.118 0.000 1.240 42 c CB 1.049 43.587 42.510 0.046 0.000 1.562 42 c HN 0.487 nan 8.230 nan 0.000 0.457 43 G N 0.060 108.971 108.800 0.184 0.000 2.535 43 G HA2 0.839 4.778 3.960 -0.036 0.000 0.303 43 G HA3 0.839 4.778 3.960 -0.036 0.000 0.303 43 G C -0.594 174.417 174.900 0.185 0.000 1.237 43 G CA 0.475 45.706 45.100 0.218 0.000 0.986 43 G HN 1.659 nan 8.290 nan 0.000 0.494 44 A N -1.196 121.742 122.820 0.197 0.000 2.511 44 A HA 0.819 5.117 4.320 -0.036 0.000 0.293 44 A C -0.485 177.220 177.584 0.200 0.000 1.098 44 A CA 0.235 52.383 52.037 0.186 0.000 0.643 44 A CB 1.006 20.115 19.000 0.181 0.000 1.302 44 A HN 2.175 nan 8.150 nan 0.000 0.446 45 S N -0.628 115.189 115.700 0.196 0.000 2.546 45 S HA 0.654 5.102 4.470 -0.036 0.000 0.274 45 S C -1.504 173.211 174.600 0.190 0.000 1.121 45 S CA -0.473 57.852 58.200 0.209 0.000 0.887 45 S CB 1.460 64.762 63.200 0.170 0.000 1.094 45 S HN 1.813 nan 8.310 nan 0.000 0.474 46 L N 4.513 125.858 121.223 0.204 0.000 2.268 46 L HA 0.527 4.845 4.340 -0.036 0.000 0.289 46 L C 0.799 177.733 176.870 0.107 0.000 1.064 46 L CA -0.387 54.553 54.840 0.166 0.000 0.824 46 L CB 0.417 42.568 42.059 0.153 0.000 1.202 46 L HN 0.839 nan 8.230 nan 0.000 0.433 47 I N 0.614 121.254 120.570 0.117 0.000 3.783 47 I HA 0.324 4.472 4.170 -0.036 0.000 0.310 47 I C 0.631 176.802 176.117 0.090 0.000 1.274 47 I CA 0.102 61.439 61.300 0.062 0.000 1.294 47 I CB 0.238 38.278 38.000 0.067 0.000 1.051 47 I HN 0.568 nan 8.210 nan 0.000 0.435 48 S N 1.036 116.843 115.700 0.178 0.000 2.656 48 S HA 0.180 4.628 4.470 -0.036 0.000 0.273 48 S C 0.007 174.791 174.600 0.308 0.000 1.168 48 S CA -0.073 58.275 58.200 0.247 0.000 0.817 48 S CB 1.410 64.810 63.200 0.333 0.000 1.146 48 S HN 0.431 nan 8.310 nan 0.000 0.475 49 D N 0.680 121.305 120.400 0.374 0.000 2.371 49 D HA 0.021 4.640 4.640 -0.036 0.000 0.221 49 D C 1.049 177.456 176.300 0.179 0.000 0.986 49 D CA 0.504 54.727 54.000 0.372 0.000 0.899 49 D CB 0.055 40.931 40.800 0.128 0.000 0.902 49 D HN 0.468 nan 8.370 nan 0.000 0.530 50 R N -1.794 118.788 120.500 0.137 0.000 2.555 50 R HA 0.160 4.478 4.340 -0.036 0.000 0.312 50 R C -0.685 175.490 176.300 -0.208 0.000 0.938 50 R CA -0.374 55.695 56.100 -0.052 0.000 1.112 50 R CB 0.774 30.995 30.300 -0.132 0.000 1.535 50 R HN -0.030 nan 8.270 nan 0.000 0.525 51 W N 0.732 122.076 121.300 0.073 0.000 2.532 51 W HA 0.480 5.121 4.660 -0.032 0.000 0.321 51 W C -0.693 175.869 176.519 0.072 0.000 1.037 51 W CA -0.624 56.754 57.345 0.055 0.000 1.220 51 W CB 1.898 31.369 29.460 0.018 0.000 1.361 51 W HN -0.340 nan 8.180 nan 0.000 0.468 52 V N 5.281 125.386 119.914 0.317 0.000 2.540 52 V HA 0.400 4.498 4.120 -0.036 0.000 0.302 52 V C -0.617 175.634 176.094 0.262 0.000 1.035 52 V CA -1.056 61.389 62.300 0.243 0.000 0.873 52 V CB 1.369 33.299 31.823 0.179 0.000 0.992 52 V HN 0.356 nan 8.190 nan 0.000 0.428 53 L N 4.278 125.635 121.223 0.223 0.000 2.343 53 L HA 0.922 5.240 4.340 -0.036 0.000 0.275 53 L C 0.001 176.990 176.870 0.198 0.000 1.056 53 L CA 0.920 55.892 54.840 0.220 0.000 0.804 53 L CB 1.916 44.090 42.059 0.192 0.000 1.203 53 L HN 0.875 nan 8.230 nan 0.000 0.440 54 T N 2.463 117.134 114.554 0.194 0.000 2.718 54 T HA 0.719 5.047 4.350 -0.036 0.000 0.306 54 T C -1.337 173.436 174.700 0.123 0.000 1.485 54 T CA -0.096 62.094 62.100 0.149 0.000 0.997 54 T CB 0.897 69.836 68.868 0.118 0.000 1.504 54 T HN 0.976 nan 8.240 nan 0.000 0.497 55 A N 1.003 123.864 122.820 0.067 0.000 2.425 55 A HA 0.650 4.948 4.320 -0.036 0.000 0.249 55 A C 1.525 179.063 177.584 -0.076 0.000 1.084 55 A CA 0.390 52.449 52.037 0.035 0.000 0.781 55 A CB -0.053 18.948 19.000 0.001 0.000 1.019 55 A HN 1.320 nan 8.150 nan 0.000 0.490 56 A N 1.266 124.027 122.820 -0.099 0.000 2.119 56 A HA -0.049 4.249 4.320 -0.036 0.000 0.217 56 A C 1.535 178.916 177.584 -0.339 0.000 1.153 56 A CA 1.362 53.197 52.037 -0.337 0.000 0.692 56 A CB -0.703 17.855 19.000 -0.737 0.000 0.799 56 A HN 1.032 nan 8.150 nan 0.000 0.458 57 H N -2.679 116.340 119.070 -0.084 0.000 2.533 57 H HA 0.114 4.647 4.556 -0.038 0.000 0.271 57 H C 1.227 176.595 175.328 0.066 0.000 1.000 57 H CA 0.797 56.904 56.048 0.100 0.000 1.149 57 H CB -0.696 29.205 29.762 0.232 0.000 1.375 57 H HN 0.380 nan 8.280 nan 0.000 0.582 58 c N 0.945 119.359 118.600 -0.309 0.000 2.533 58 c HA 0.297 4.845 4.570 -0.036 0.000 0.272 58 c C 1.290 175.336 174.090 -0.074 0.000 1.371 58 c CA -0.268 55.943 56.329 -0.198 0.000 1.758 58 c CB -0.386 42.010 42.510 -0.191 0.000 1.972 58 c HN 0.344 nan 8.230 nan 0.000 0.522 59 L N -0.048 121.135 121.223 -0.066 0.000 2.334 59 L HA 0.438 4.756 4.340 -0.036 0.000 0.270 59 L C 0.323 177.171 176.870 -0.037 0.000 1.018 59 L CA 0.052 54.868 54.840 -0.040 0.000 0.811 59 L CB 0.948 42.988 42.059 -0.031 0.000 1.271 59 L HN -0.111 nan 8.230 nan 0.000 0.443 60 T N -0.868 113.664 114.554 -0.036 0.000 2.907 60 T HA 0.165 4.493 4.350 -0.036 0.000 0.284 60 T C 0.917 175.598 174.700 -0.031 0.000 1.004 60 T CA -0.350 61.729 62.100 -0.036 0.000 1.063 60 T CB 0.970 69.817 68.868 -0.035 0.000 0.992 60 T HN 0.710 nan 8.240 nan 0.000 0.483 61 E N 2.513 122.692 120.200 -0.035 0.000 2.108 61 E HA -0.218 4.110 4.350 -0.036 0.000 0.203 61 E C 1.323 177.910 176.600 -0.022 0.000 1.022 61 E CA 1.213 57.595 56.400 -0.030 0.000 0.823 61 E CB -0.046 29.626 29.700 -0.046 0.000 0.744 61 E HN 0.512 nan 8.360 nan 0.000 0.456 62 N N 0.672 119.357 118.700 -0.025 0.000 2.482 62 N HA -0.072 4.646 4.740 -0.036 0.000 0.220 62 N C -0.345 175.155 175.510 -0.018 0.000 1.255 62 N CA 0.459 53.498 53.050 -0.019 0.000 0.850 62 N CB 0.175 38.650 38.487 -0.021 0.000 1.127 62 N HN 0.131 nan 8.380 nan 0.000 0.475 63 D N -1.148 119.241 120.400 -0.018 0.000 2.502 63 D HA 0.210 4.828 4.640 -0.036 0.000 0.232 63 D C -0.505 175.782 176.300 -0.021 0.000 1.137 63 D CA 0.155 54.140 54.000 -0.024 0.000 0.827 63 D CB 0.852 41.633 40.800 -0.032 0.000 1.141 63 D HN 0.081 nan 8.370 nan 0.000 0.517 64 L N -0.109 121.113 121.223 -0.001 0.000 2.257 64 L HA 0.627 4.945 4.340 -0.036 0.000 0.257 64 L C -0.846 176.062 176.870 0.063 0.000 1.033 64 L CA -0.865 53.989 54.840 0.022 0.000 0.835 64 L CB 1.426 43.500 42.059 0.025 0.000 1.398 64 L HN -0.242 nan 8.230 nan 0.000 0.429 65 L N 0.208 121.504 121.223 0.122 0.000 2.434 65 L HA 0.629 4.947 4.340 -0.036 0.000 0.260 65 L C -1.335 175.624 176.870 0.149 0.000 0.983 65 L CA -0.871 54.053 54.840 0.141 0.000 0.820 65 L CB 2.530 44.711 42.059 0.203 0.000 1.361 65 L HN 0.152 nan 8.230 nan 0.000 0.410 66 V N 2.815 122.790 119.914 0.101 0.000 2.328 66 V HA 0.399 4.497 4.120 -0.036 0.000 0.278 66 V C -0.036 176.104 176.094 0.077 0.000 1.021 66 V CA -0.530 61.831 62.300 0.102 0.000 0.838 66 V CB 1.190 33.067 31.823 0.090 0.000 0.999 66 V HN 0.628 nan 8.190 nan 0.000 0.447 67 R N 5.592 126.130 120.500 0.064 0.000 2.198 67 R HA 0.616 4.934 4.340 -0.036 0.000 0.339 67 R C -0.881 175.452 176.300 0.054 0.000 1.020 67 R CA -0.282 55.821 56.100 0.005 0.000 0.864 67 R CB 1.134 31.362 30.300 -0.121 0.000 1.105 67 R HN 0.607 nan 8.270 nan 0.000 0.463 68 I N 0.833 121.445 120.570 0.069 0.000 2.441 68 I HA 0.385 4.533 4.170 -0.036 0.000 0.295 68 I C 1.023 177.193 176.117 0.088 0.000 0.994 68 I CA -0.377 60.988 61.300 0.108 0.000 1.144 68 I CB 2.031 40.104 38.000 0.121 0.000 1.314 68 I HN 0.860 nan 8.210 nan 0.000 0.445 69 G N 3.701 112.571 108.800 0.117 0.000 2.130 69 G HA2 -0.197 3.741 3.960 -0.036 0.000 0.216 69 G HA3 -0.197 3.741 3.960 -0.036 0.000 0.216 69 G C -0.064 174.879 174.900 0.072 0.000 0.999 69 G CA -0.532 44.629 45.100 0.101 0.000 0.686 69 G HN 0.582 nan 8.290 nan 0.000 0.515 70 K N -1.192 119.289 120.400 0.136 0.000 2.098 70 K HA 0.640 4.939 4.320 -0.036 0.000 0.258 70 K C 0.633 177.472 176.600 0.397 0.000 0.973 70 K CA -0.645 55.714 56.287 0.120 0.000 0.898 70 K CB 1.330 33.763 32.500 -0.112 0.000 1.057 70 K HN 0.262 nan 8.250 nan 0.000 0.447 71 H N -0.578 118.599 119.070 0.178 0.000 3.266 71 H HA 0.170 4.704 4.556 -0.037 0.000 0.246 71 H C -0.025 175.473 175.328 0.284 0.000 0.998 71 H CA 0.185 56.387 56.048 0.257 0.000 1.152 71 H CB 0.856 30.669 29.762 0.084 0.000 1.466 71 H HN 0.428 nan 8.280 nan 0.000 0.481 72 S N -0.036 115.696 115.700 0.053 0.000 2.585 72 S HA 0.262 4.710 4.470 -0.036 0.000 0.277 72 S C 1.210 175.602 174.600 -0.346 0.000 1.241 72 S CA -0.624 57.523 58.200 -0.089 0.000 1.041 72 S CB 1.442 64.594 63.200 -0.079 0.000 0.987 72 S HN 0.548 nan 8.310 nan 0.000 0.512 73 R N 1.400 121.696 120.500 -0.341 0.000 2.090 73 R HA 0.006 4.324 4.340 -0.036 0.000 0.219 73 R C 1.949 178.068 176.300 -0.302 0.000 1.100 73 R CA 1.804 57.581 56.100 -0.539 0.000 0.991 73 R CB -0.576 29.581 30.300 -0.239 0.000 0.893 73 R HN 0.829 nan 8.270 nan 0.000 0.443 74 T N -1.551 112.910 114.554 -0.155 0.000 3.033 74 T HA 0.062 4.390 4.350 -0.036 0.000 0.248 74 T C 0.920 175.576 174.700 -0.073 0.000 1.040 74 T CA -0.225 61.828 62.100 -0.078 0.000 1.133 74 T CB -0.160 68.691 68.868 -0.028 0.000 0.895 74 T HN 0.102 nan 8.240 nan 0.000 0.465 75 R N 1.079 121.531 120.500 -0.079 0.000 2.491 75 R HA 0.316 4.634 4.340 -0.036 0.000 0.283 75 R C 0.019 176.279 176.300 -0.066 0.000 1.072 75 R CA -0.803 55.266 56.100 -0.053 0.000 1.048 75 R CB -0.317 29.952 30.300 -0.052 0.000 0.983 75 R HN 0.427 nan 8.270 nan 0.000 0.450 76 Y N 3.632 123.846 120.300 -0.143 0.000 2.675 76 Y HA 0.424 4.952 4.550 -0.037 0.000 0.446 76 Y C -0.224 175.597 175.900 -0.131 0.000 1.418 76 Y CA -0.422 57.579 58.100 -0.165 0.000 1.932 76 Y CB 0.525 38.895 38.460 -0.150 0.000 1.777 76 Y HN 0.717 nan 8.280 nan 0.000 0.650 77 R N 0.582 120.729 120.500 -0.588 0.000 2.594 77 R HA 0.232 4.550 4.340 -0.036 0.000 0.265 77 R C -0.652 175.474 176.300 -0.290 0.000 1.070 77 R CA 0.154 55.972 56.100 -0.471 0.000 0.909 77 R CB 0.709 30.895 30.300 -0.191 0.000 1.243 77 R HN 0.958 nan 8.270 nan 0.000 0.455 78 N N 1.480 120.052 118.700 -0.213 0.000 2.936 78 N HA -0.247 4.471 4.740 -0.036 0.000 0.236 78 N C 0.355 175.769 175.510 -0.160 0.000 0.930 78 N CA 1.436 54.405 53.050 -0.134 0.000 0.966 78 N CB -0.601 37.826 38.487 -0.100 0.000 1.090 78 N HN 0.509 nan 8.380 nan 0.000 0.592 79 I N 0.371 120.791 120.570 -0.251 0.000 3.809 79 I HA 0.014 4.162 4.170 -0.036 0.000 0.245 79 I C 1.115 177.114 176.117 -0.196 0.000 1.119 79 I CA -0.182 60.943 61.300 -0.292 0.000 1.597 79 I CB -0.149 37.547 38.000 -0.506 0.000 1.605 79 I HN 0.131 nan 8.210 nan 0.000 0.441 80 E N 3.427 123.483 120.200 -0.240 0.000 2.425 80 E HA 0.114 4.443 4.350 -0.036 0.000 0.258 80 E C -0.723 175.835 176.600 -0.070 0.000 1.151 80 E CA -0.046 56.268 56.400 -0.144 0.000 0.958 80 E CB 0.578 30.163 29.700 -0.192 0.000 0.968 80 E HN 0.036 nan 8.360 nan 0.000 0.451 81 K N 1.925 122.326 120.400 0.002 0.000 2.565 81 K HA 0.380 4.678 4.320 -0.036 0.000 0.249 81 K C -0.859 175.773 176.600 0.052 0.000 0.958 81 K CA -0.510 55.803 56.287 0.044 0.000 0.806 81 K CB 1.573 34.111 32.500 0.063 0.000 1.194 81 K HN 0.536 nan 8.250 nan 0.000 0.434 82 I N 1.322 121.929 120.570 0.062 0.000 2.331 82 I HA 0.216 4.364 4.170 -0.036 0.000 0.292 82 I C 0.602 176.741 176.117 0.037 0.000 0.998 82 I CA -0.344 60.979 61.300 0.038 0.000 1.267 82 I CB 1.583 39.592 38.000 0.015 0.000 1.386 82 I HN 0.360 nan 8.210 nan 0.000 0.476 83 S N 6.716 122.440 115.700 0.040 0.000 2.607 83 S HA 0.729 5.178 4.470 -0.036 0.000 0.303 83 S C -0.469 174.147 174.600 0.026 0.000 1.086 83 S CA -0.798 57.421 58.200 0.031 0.000 0.995 83 S CB 1.303 64.525 63.200 0.036 0.000 1.084 83 S HN 0.489 nan 8.310 nan 0.000 0.507 84 M N 3.099 122.705 119.600 0.010 0.000 2.423 84 M HA 0.458 4.916 4.480 -0.036 0.000 0.335 84 M C -0.933 175.360 176.300 -0.012 0.000 1.177 84 M CA -0.601 54.702 55.300 0.004 0.000 1.038 84 M CB 1.283 33.881 32.600 -0.003 0.000 1.641 84 M HN 0.422 nan 8.290 nan 0.000 0.455 85 L N 1.414 122.631 121.223 -0.011 0.000 2.326 85 L HA 0.231 4.549 4.340 -0.036 0.000 0.278 85 L C 1.156 177.998 176.870 -0.048 0.000 1.092 85 L CA 0.044 54.867 54.840 -0.029 0.000 0.810 85 L CB 0.936 42.989 42.059 -0.011 0.000 1.153 85 L HN 0.864 nan 8.230 nan 0.000 0.439 86 E N 1.882 122.036 120.200 -0.077 0.000 2.206 86 E HA 0.038 4.366 4.350 -0.036 0.000 0.195 86 E C -0.113 176.438 176.600 -0.083 0.000 0.935 86 E CA 0.360 56.713 56.400 -0.078 0.000 0.875 86 E CB 0.773 30.415 29.700 -0.098 0.000 0.841 86 E HN 0.409 nan 8.360 nan 0.000 0.477 87 K N 0.508 120.857 120.400 -0.086 0.000 2.561 87 K HA 0.383 4.681 4.320 -0.036 0.000 0.254 87 K C -1.686 174.862 176.600 -0.087 0.000 0.942 87 K CA -0.278 55.927 56.287 -0.136 0.000 0.818 87 K CB 1.389 33.791 32.500 -0.163 0.000 1.306 87 K HN -0.006 nan 8.250 nan 0.000 0.435 88 I N 4.346 124.807 120.570 -0.183 0.000 2.428 88 I HA 0.365 4.513 4.170 -0.036 0.000 0.296 88 I C -0.802 175.199 176.117 -0.193 0.000 0.985 88 I CA -0.864 60.410 61.300 -0.044 0.000 1.260 88 I CB 0.891 38.874 38.000 -0.028 0.000 1.389 88 I HN 0.564 nan 8.210 nan 0.000 0.484 89 Y N 6.145 126.548 120.300 0.173 0.000 2.329 89 Y HA 0.530 5.057 4.550 -0.038 0.000 0.328 89 Y C -0.217 175.909 175.900 0.376 0.000 0.992 89 Y CA -0.534 57.732 58.100 0.277 0.000 1.151 89 Y CB 1.373 40.025 38.460 0.320 0.000 1.150 89 Y HN 0.274 nan 8.280 nan 0.000 0.450 90 I N 3.055 123.842 120.570 0.361 0.000 2.493 90 I HA 0.221 4.369 4.170 -0.036 0.000 0.298 90 I C 0.065 176.200 176.117 0.031 0.000 0.998 90 I CA -1.136 60.260 61.300 0.159 0.000 1.137 90 I CB 1.216 39.256 38.000 0.066 0.000 1.310 90 I HN 0.585 nan 8.210 nan 0.000 0.445 91 H N 8.356 127.136 119.070 -0.484 0.000 3.107 91 H HA 0.031 4.564 4.556 -0.038 0.000 0.301 91 H C -1.622 173.578 175.328 -0.212 0.000 0.981 91 H CA -1.218 54.357 56.048 -0.788 0.000 1.443 91 H CB 1.159 30.450 29.762 -0.785 0.000 1.479 91 H HN 0.360 nan 8.280 nan 0.000 0.564 92 P HA -0.106 nan 4.420 nan 0.000 0.225 92 P C 0.226 177.667 177.300 0.235 0.000 1.148 92 P CA 1.100 64.296 63.100 0.159 0.000 0.779 92 P CB 0.321 32.083 31.700 0.104 0.000 0.780 93 R N -0.849 119.905 120.500 0.425 0.000 2.865 93 R HA 0.174 4.492 4.340 -0.036 0.000 0.370 93 R C -0.287 175.979 176.300 -0.056 0.000 1.168 93 R CA -0.673 55.500 56.100 0.122 0.000 1.058 93 R CB -0.250 30.104 30.300 0.091 0.000 1.419 93 R HN 0.124 nan 8.270 nan 0.000 0.580 94 Y N 1.414 121.674 120.300 -0.066 0.000 2.404 94 Y HA 0.179 4.704 4.550 -0.043 0.000 0.344 94 Y C -0.013 175.841 175.900 -0.076 0.000 0.995 94 Y CA -1.310 56.742 58.100 -0.080 0.000 1.201 94 Y CB 0.416 38.907 38.460 0.052 0.000 1.151 94 Y HN -0.047 nan 8.280 nan 0.000 0.517 95 N N 8.295 126.708 118.700 -0.477 0.000 2.895 95 N HA -0.014 4.704 4.740 -0.036 0.000 0.277 95 N C -0.238 174.784 175.510 -0.813 0.000 1.185 95 N CA -0.317 52.354 53.050 -0.633 0.000 1.106 95 N CB -0.204 38.047 38.487 -0.394 0.000 1.422 95 N HN 0.842 nan 8.380 nan 0.000 0.521 96 W N 3.006 123.722 121.300 -0.974 0.000 2.564 96 W HA 0.198 4.839 4.660 -0.031 0.000 0.447 96 W C 0.845 177.157 176.519 -0.345 0.000 0.701 96 W CA -0.704 56.226 57.345 -0.691 0.000 2.223 96 W CB -0.793 28.340 29.460 -0.545 0.000 0.990 96 W HN 0.424 nan 8.180 nan 0.000 0.698 97 E N 3.135 123.088 120.200 -0.411 0.000 2.360 97 E HA -0.357 3.971 4.350 -0.036 0.000 0.251 97 E C 0.993 177.388 176.600 -0.341 0.000 1.042 97 E CA 3.127 59.334 56.400 -0.322 0.000 1.063 97 E CB -0.278 29.244 29.700 -0.296 0.000 0.970 97 E HN 0.446 nan 8.360 nan 0.000 0.513 98 N N -0.550 117.927 118.700 -0.371 0.000 2.291 98 N HA 0.111 4.829 4.740 -0.036 0.000 0.244 98 N C -0.030 175.197 175.510 -0.470 0.000 1.216 98 N CA 0.004 52.761 53.050 -0.490 0.000 0.879 98 N CB 0.106 38.324 38.487 -0.448 0.000 1.167 98 N HN 0.375 nan 8.380 nan 0.000 0.515 99 L N -0.322 120.710 121.223 -0.319 0.000 3.634 99 L HA -0.240 4.078 4.340 -0.036 0.000 0.423 99 L C -0.659 176.217 176.870 0.011 0.000 1.253 99 L CA 0.491 55.268 54.840 -0.105 0.000 0.885 99 L CB -1.534 40.494 42.059 -0.051 0.000 1.789 99 L HN 0.290 nan 8.230 nan 0.000 0.904 100 D N 1.402 121.751 120.400 -0.085 0.000 2.390 100 D HA 0.310 4.929 4.640 -0.036 0.000 0.249 100 D C 0.803 177.102 176.300 -0.001 0.000 1.144 100 D CA 0.220 54.200 54.000 -0.034 0.000 0.880 100 D CB 0.465 41.201 40.800 -0.106 0.000 1.182 100 D HN 0.221 nan 8.370 nan 0.000 0.451 101 R N 2.088 122.595 120.500 0.012 0.000 3.322 101 R HA -0.199 4.120 4.340 -0.036 0.000 0.266 101 R C -0.792 175.557 176.300 0.082 0.000 1.072 101 R CA 0.423 56.470 56.100 -0.088 0.000 0.715 101 R CB -1.860 28.136 30.300 -0.508 0.000 1.199 101 R HN 0.454 nan 8.270 nan 0.000 0.421 102 D N 1.450 121.975 120.400 0.208 0.000 2.688 102 D HA 0.285 4.903 4.640 -0.036 0.000 0.228 102 D C -0.043 176.320 176.300 0.106 0.000 1.116 102 D CA 0.118 54.254 54.000 0.226 0.000 1.023 102 D CB 0.123 41.147 40.800 0.373 0.000 1.100 102 D HN 0.416 nan 8.370 nan 0.000 0.487 103 I N 0.557 121.132 120.570 0.008 0.000 2.934 103 I HA 0.760 4.908 4.170 -0.036 0.000 0.306 103 I C -1.587 174.553 176.117 0.039 0.000 1.110 103 I CA -0.764 60.587 61.300 0.085 0.000 1.019 103 I CB 1.808 39.924 38.000 0.194 0.000 1.227 103 I HN 0.239 nan 8.210 nan 0.000 0.434 104 A N 6.283 129.246 122.820 0.239 0.000 2.599 104 A HA 0.662 4.960 4.320 -0.036 0.000 0.294 104 A C -2.093 175.753 177.584 0.437 0.000 1.055 104 A CA -0.537 51.723 52.037 0.372 0.000 0.683 104 A CB 1.225 20.322 19.000 0.161 0.000 1.278 104 A HN 0.615 nan 8.150 nan 0.000 0.412 105 L N 0.705 122.247 121.223 0.531 0.000 2.304 105 L HA 0.801 5.120 4.340 -0.036 0.000 0.268 105 L C -0.286 176.862 176.870 0.464 0.000 1.010 105 L CA -0.734 54.377 54.840 0.452 0.000 0.813 105 L CB 1.920 44.197 42.059 0.364 0.000 1.315 105 L HN 0.766 nan 8.230 nan 0.000 0.445 106 M N 1.904 121.760 119.600 0.426 0.000 2.164 106 M HA 0.264 4.722 4.480 -0.036 0.000 0.260 106 M C -1.060 175.226 176.300 -0.022 0.000 0.974 106 M CA -0.383 55.051 55.300 0.223 0.000 1.020 106 M CB 2.162 34.851 32.600 0.148 0.000 1.903 106 M HN 0.358 nan 8.290 nan 0.000 0.469 107 K N 4.258 124.455 120.400 -0.338 0.000 2.312 107 K HA 0.554 4.852 4.320 -0.036 0.000 0.287 107 K C -0.832 175.523 176.600 -0.409 0.000 1.062 107 K CA -0.343 55.408 56.287 -0.893 0.000 0.934 107 K CB 0.785 32.546 32.500 -1.231 0.000 1.027 107 K HN 0.685 nan 8.250 nan 0.000 0.478 108 L N 4.272 125.291 121.223 -0.341 0.000 2.464 108 L HA 0.128 4.446 4.340 -0.036 0.000 0.264 108 L C 1.464 178.240 176.870 -0.155 0.000 1.199 108 L CA -0.246 54.493 54.840 -0.168 0.000 0.818 108 L CB 0.513 42.513 42.059 -0.098 0.000 1.102 108 L HN 0.717 nan 8.230 nan 0.000 0.473 109 K N 0.371 120.718 120.400 -0.089 0.000 2.116 109 K HA 0.053 4.351 4.320 -0.036 0.000 0.203 109 K C -0.021 176.546 176.600 -0.054 0.000 1.052 109 K CA 1.116 57.362 56.287 -0.068 0.000 0.952 109 K CB 0.220 32.694 32.500 -0.042 0.000 0.729 109 K HN 0.451 nan 8.250 nan 0.000 0.446 110 K N 1.195 121.569 120.400 -0.043 0.000 2.378 110 K HA 0.286 4.584 4.320 -0.036 0.000 0.252 110 K C -2.715 173.870 176.600 -0.026 0.000 0.931 110 K CA -2.162 54.107 56.287 -0.030 0.000 0.794 110 K CB 2.051 34.542 32.500 -0.015 0.000 1.181 110 K HN -0.111 nan 8.250 nan 0.000 0.425 111 P HA -0.014 nan 4.420 nan 0.000 0.269 111 P C -0.370 176.935 177.300 0.008 0.000 1.209 111 P CA -0.362 62.730 63.100 -0.013 0.000 0.776 111 P CB 0.948 32.630 31.700 -0.030 0.000 0.876 112 V N 2.086 122.034 119.914 0.057 0.000 2.743 112 V HA 0.545 4.643 4.120 -0.036 0.000 0.301 112 V C -0.056 176.083 176.094 0.075 0.000 1.057 112 V CA -0.658 61.699 62.300 0.095 0.000 1.006 112 V CB 1.128 33.050 31.823 0.166 0.000 1.024 112 V HN 0.773 nan 8.190 nan 0.000 0.473 113 A N 5.948 128.817 122.820 0.081 0.000 2.276 113 A HA 0.675 4.973 4.320 -0.036 0.000 0.300 113 A C -0.304 177.427 177.584 0.244 0.000 1.235 113 A CA -0.462 51.600 52.037 0.041 0.000 0.867 113 A CB -0.022 18.996 19.000 0.030 0.000 1.137 113 A HN 0.655 nan 8.150 nan 0.000 0.527 114 F N 1.608 121.608 119.950 0.083 0.000 2.456 114 F HA 0.497 5.002 4.527 -0.036 0.000 0.306 114 F C 1.431 177.286 175.800 0.092 0.000 1.278 114 F CA 0.087 58.156 58.000 0.115 0.000 1.264 114 F CB 0.055 39.160 39.000 0.175 0.000 1.253 114 F HN 0.866 nan 8.300 nan 0.000 0.554 115 S N -1.727 114.150 115.700 0.295 0.000 2.631 115 S HA 0.141 4.589 4.470 -0.036 0.000 0.267 115 S C -0.327 174.251 174.600 -0.038 0.000 1.096 115 S CA -0.790 57.485 58.200 0.125 0.000 0.911 115 S CB 0.636 63.932 63.200 0.160 0.000 1.175 115 S HN 0.302 nan 8.310 nan 0.000 0.478 116 D N -0.000 120.264 120.400 -0.226 0.000 2.384 116 D HA 0.087 4.706 4.640 -0.036 0.000 0.222 116 D C 0.597 176.479 176.300 -0.697 0.000 0.976 116 D CA 1.385 55.070 54.000 -0.526 0.000 0.915 116 D CB -0.326 40.020 40.800 -0.757 0.000 0.896 116 D HN 0.556 nan 8.370 nan 0.000 0.523 117 Y N -0.862 119.402 120.300 -0.059 0.000 2.430 117 Y HA 0.357 4.885 4.550 -0.037 0.000 0.254 117 Y C 0.750 176.614 175.900 -0.061 0.000 1.088 117 Y CA -0.283 57.771 58.100 -0.077 0.000 1.267 117 Y CB 1.010 39.438 38.460 -0.054 0.000 1.204 117 Y HN -0.192 nan 8.280 nan 0.000 0.515 118 I N 0.756 121.392 120.570 0.111 0.000 2.448 118 I HA 0.339 4.488 4.170 -0.036 0.000 0.281 118 I C -1.227 174.902 176.117 0.020 0.000 1.027 118 I CA -0.464 60.892 61.300 0.092 0.000 1.111 118 I CB 1.228 39.335 38.000 0.179 0.000 1.236 118 I HN 0.032 nan 8.210 nan 0.000 0.452 119 H N 7.340 126.269 119.070 -0.236 0.000 2.954 119 H HA 0.470 5.005 4.556 -0.036 0.000 0.361 119 H C -2.880 172.336 175.328 -0.187 0.000 1.122 119 H CA -1.342 54.453 56.048 -0.422 0.000 1.217 119 H CB 3.112 32.750 29.762 -0.207 0.000 1.776 119 H HN 0.206 nan 8.280 nan 0.000 0.533 120 P HA 0.123 nan 4.420 nan 0.000 0.274 120 P C -0.668 176.561 177.300 -0.118 0.000 1.237 120 P CA -0.289 62.643 63.100 -0.279 0.000 0.793 120 P CB 1.854 33.338 31.700 -0.360 0.000 0.977 121 V N 1.974 121.759 119.914 -0.216 0.000 2.966 121 V HA 0.319 4.417 4.120 -0.036 0.000 0.317 121 V C -0.282 175.566 176.094 -0.410 0.000 1.070 121 V CA -0.622 61.308 62.300 -0.617 0.000 1.008 121 V CB 1.627 32.740 31.823 -1.182 0.000 1.070 121 V HN 0.682 nan 8.190 nan 0.000 0.457 122 C N 5.108 124.104 119.300 -0.506 0.000 2.463 122 C HA 0.497 4.935 4.460 -0.036 0.000 0.380 122 C C 0.200 175.066 174.990 -0.207 0.000 1.264 122 C CA -0.775 57.985 59.018 -0.430 0.000 2.161 122 C CB -0.137 27.062 27.740 -0.902 0.000 2.515 122 C HN 0.713 nan 8.230 nan 0.000 0.565 123 L N 5.616 126.838 121.223 -0.003 0.000 2.325 123 L HA 0.427 4.745 4.340 -0.036 0.000 0.279 123 L C -1.675 175.369 176.870 0.289 0.000 1.054 123 L CA -1.308 53.610 54.840 0.130 0.000 0.804 123 L CB 1.122 43.235 42.059 0.089 0.000 1.200 123 L HN 0.475 nan 8.230 nan 0.000 0.436 124 P HA 0.139 nan 4.420 nan 0.000 0.274 124 P C -1.662 175.601 177.300 -0.062 0.000 1.246 124 P CA -0.374 62.745 63.100 0.031 0.000 0.795 124 P CB 0.870 32.518 31.700 -0.087 0.000 1.006 125 D N -1.664 118.567 120.400 -0.281 0.000 2.450 125 D HA 0.309 4.927 4.640 -0.036 0.000 0.238 125 D C 1.264 177.135 176.300 -0.716 0.000 1.020 125 D CA -1.007 52.812 54.000 -0.301 0.000 1.010 125 D CB 1.091 41.794 40.800 -0.163 0.000 1.342 125 D HN 0.213 nan 8.370 nan 0.000 0.530 126 R N -0.264 119.839 120.500 -0.662 0.000 2.103 126 R HA -0.242 4.076 4.340 -0.036 0.000 0.242 126 R C 1.056 177.077 176.300 -0.465 0.000 1.142 126 R CA 1.843 57.506 56.100 -0.728 0.000 0.960 126 R CB -0.060 30.181 30.300 -0.099 0.000 0.858 126 R HN 0.526 nan 8.270 nan 0.000 0.439 127 E N 0.078 120.091 120.200 -0.311 0.000 2.017 127 E HA -0.058 4.270 4.350 -0.036 0.000 0.193 127 E C 0.371 176.798 176.600 -0.287 0.000 0.997 127 E CA 1.435 57.694 56.400 -0.236 0.000 0.804 127 E CB -0.424 29.173 29.700 -0.171 0.000 0.757 127 E HN 0.203 nan 8.360 nan 0.000 0.448 128 T N 1.836 116.174 114.554 -0.361 0.000 2.778 128 T HA 0.070 4.399 4.350 -0.036 0.000 0.282 128 T C 0.970 175.437 174.700 -0.388 0.000 0.983 128 T CA 0.798 62.640 62.100 -0.430 0.000 1.193 128 T CB 0.010 68.474 68.868 -0.674 0.000 0.938 128 T HN 0.262 nan 8.240 nan 0.000 0.523 129 L N 0.813 121.924 121.223 -0.186 0.000 2.099 129 L HA -0.152 4.166 4.340 -0.036 0.000 0.484 129 L C 0.660 177.385 176.870 -0.241 0.000 0.718 129 L CA 0.415 55.177 54.840 -0.129 0.000 3.119 129 L CB -1.033 40.969 42.059 -0.095 0.000 0.745 129 L HN 0.505 nan 8.230 nan 0.000 0.741 130 L N 3.077 124.132 121.223 -0.279 0.000 2.574 130 L HA 0.088 4.406 4.340 -0.036 0.000 0.281 130 L C 0.190 176.847 176.870 -0.356 0.000 1.212 130 L CA 0.965 55.604 54.840 -0.335 0.000 1.082 130 L CB -0.178 41.666 42.059 -0.358 0.000 1.362 130 L HN 0.236 nan 8.230 nan 0.000 0.451 131 Q N 1.897 121.437 119.800 -0.434 0.000 2.315 131 Q HA 0.499 4.817 4.340 -0.036 0.000 0.273 131 Q C -0.497 175.337 176.000 -0.277 0.000 1.053 131 Q CA -0.829 54.689 55.803 -0.476 0.000 0.817 131 Q CB 2.673 30.871 28.738 -0.899 0.000 1.326 131 Q HN 0.594 nan 8.270 nan 0.000 0.423 132 A N 0.979 123.705 122.820 -0.156 0.000 2.566 132 A HA 0.407 4.705 4.320 -0.036 0.000 0.245 132 A C 1.202 178.809 177.584 0.038 0.000 1.056 132 A CA 1.472 53.473 52.037 -0.060 0.000 0.757 132 A CB -0.626 18.337 19.000 -0.063 0.000 0.979 132 A HN 1.088 nan 8.150 nan 0.000 0.508 133 G N 1.283 110.136 108.800 0.087 0.000 2.376 133 G HA2 -0.205 3.733 3.960 -0.036 0.000 0.208 133 G HA3 -0.205 3.733 3.960 -0.036 0.000 0.208 133 G C 0.038 175.074 174.900 0.226 0.000 1.032 133 G CA 0.057 45.249 45.100 0.154 0.000 0.641 133 G HN 0.752 nan 8.290 nan 0.000 0.503 134 Y N 3.363 123.646 120.300 -0.028 0.000 2.605 134 Y HA 0.468 4.999 4.550 -0.032 0.000 0.336 134 Y C 1.327 177.222 175.900 -0.008 0.000 1.111 134 Y CA -0.288 57.796 58.100 -0.027 0.000 1.422 134 Y CB 0.381 38.815 38.460 -0.045 0.000 1.193 134 Y HN 0.180 nan 8.280 nan 0.000 0.526 135 K N 2.031 122.472 120.400 0.069 0.000 2.202 135 K HA 0.549 4.847 4.320 -0.036 0.000 0.264 135 K C 0.544 177.143 176.600 -0.003 0.000 1.010 135 K CA -0.178 56.127 56.287 0.029 0.000 0.940 135 K CB 0.760 33.260 32.500 0.001 0.000 0.983 135 K HN 0.850 nan 8.250 nan 0.000 0.475 136 G N 0.692 109.431 108.800 -0.102 0.000 2.730 136 G HA2 0.507 4.445 3.960 -0.036 0.000 0.289 136 G HA3 0.507 4.445 3.960 -0.036 0.000 0.289 136 G C -1.521 173.094 174.900 -0.476 0.000 1.341 136 G CA -0.700 44.117 45.100 -0.471 0.000 0.932 136 G HN 0.507 nan 8.290 nan 0.000 0.481 137 R N -0.119 120.066 120.500 -0.525 0.000 2.480 137 R HA 0.626 4.944 4.340 -0.036 0.000 0.306 137 R C -1.409 174.736 176.300 -0.257 0.000 0.958 137 R CA -0.406 55.550 56.100 -0.241 0.000 0.861 137 R CB 1.911 32.208 30.300 -0.006 0.000 1.171 137 R HN 0.325 nan 8.270 nan 0.000 0.445 138 V N 3.083 122.932 119.914 -0.108 0.000 2.581 138 V HA 0.581 4.679 4.120 -0.036 0.000 0.303 138 V C -0.210 175.884 176.094 -0.000 0.000 1.041 138 V CA -0.639 61.670 62.300 0.016 0.000 0.907 138 V CB 1.848 33.768 31.823 0.161 0.000 0.994 138 V HN 0.990 nan 8.190 nan 0.000 0.442 139 T N 0.470 115.015 114.554 -0.016 0.000 2.956 139 T HA 0.899 5.227 4.350 -0.036 0.000 0.312 139 T C -0.372 174.218 174.700 -0.183 0.000 1.151 139 T CA -0.120 61.909 62.100 -0.118 0.000 1.024 139 T CB 1.941 70.702 68.868 -0.180 0.000 1.140 139 T HN 1.392 nan 8.240 nan 0.000 0.473 140 G N 0.344 108.966 108.800 -0.295 0.000 2.495 140 G HA2 0.481 4.419 3.960 -0.036 0.000 0.294 140 G HA3 0.481 4.419 3.960 -0.036 0.000 0.294 140 G C -1.348 173.313 174.900 -0.398 0.000 1.397 140 G CA -0.823 44.070 45.100 -0.345 0.000 0.790 140 G HN 0.650 nan 8.290 nan 0.000 0.486 141 W N 1.363 122.689 121.300 0.044 0.000 2.862 141 W HA 0.421 5.059 4.660 -0.036 0.000 0.426 141 W C 0.873 177.416 176.519 0.040 0.000 0.950 141 W CA -0.358 57.004 57.345 0.029 0.000 2.150 141 W CB 0.697 30.174 29.460 0.029 0.000 1.161 141 W HN 0.769 nan 8.180 nan 0.000 0.696 142 G N 1.243 110.148 108.800 0.175 0.000 2.535 142 G HA2 0.075 4.014 3.960 -0.036 0.000 0.282 142 G HA3 0.075 4.014 3.960 -0.036 0.000 0.282 142 G C 0.405 175.371 174.900 0.110 0.000 1.350 142 G CA -0.597 44.587 45.100 0.140 0.000 1.039 142 G HN -0.096 nan 8.290 nan 0.000 0.509 143 N N -0.476 118.278 118.700 0.090 0.000 2.374 143 N HA -0.004 4.714 4.740 -0.036 0.000 0.241 143 N C 1.201 176.750 175.510 0.064 0.000 1.262 143 N CA -0.031 53.062 53.050 0.073 0.000 0.880 143 N CB 1.287 39.812 38.487 0.063 0.000 1.105 143 N HN 0.298 nan 8.380 nan 0.000 0.438 144 L N -0.179 121.078 121.223 0.056 0.000 2.477 144 L HA 0.095 4.413 4.340 -0.036 0.000 0.220 144 L C 0.667 177.564 176.870 0.044 0.000 1.106 144 L CA 0.590 55.459 54.840 0.048 0.000 0.851 144 L CB -0.151 41.934 42.059 0.044 0.000 0.994 144 L HN 0.570 nan 8.230 nan 0.000 0.462 145 K N -1.541 118.884 120.400 0.043 0.000 2.556 145 K HA 0.229 4.527 4.320 -0.036 0.000 0.274 145 K C 0.081 176.705 176.600 0.039 0.000 0.966 145 K CA -0.746 55.564 56.287 0.038 0.000 0.865 145 K CB 1.799 34.319 32.500 0.033 0.000 1.444 145 K HN -0.250 nan 8.250 nan 0.000 0.433 146 E N 0.459 120.680 120.200 0.036 0.000 2.097 146 E HA -0.195 4.133 4.350 -0.036 0.000 0.196 146 E C 0.389 177.009 176.600 0.033 0.000 1.000 146 E CA 2.580 59.001 56.400 0.035 0.000 0.804 146 E CB 0.216 29.934 29.700 0.030 0.000 0.740 146 E HN 0.696 nan 8.360 nan 0.000 0.454 147 T N -2.718 111.853 114.554 0.029 0.000 3.330 147 T HA 0.315 4.643 4.350 -0.036 0.000 0.240 147 T C -0.182 174.534 174.700 0.026 0.000 0.988 147 T CA 0.721 62.837 62.100 0.027 0.000 1.253 147 T CB 0.627 69.508 68.868 0.022 0.000 1.163 147 T HN 0.453 nan 8.240 nan 0.000 0.382 148 W N 0.512 121.826 121.300 0.024 0.000 0.000 148 W HA 0.699 5.337 4.660 -0.036 0.000 0.000 148 W C -1.793 nan 176.519 nan 0.000 0.000 148 W CA -1.192 nan 57.345 nan 0.000 0.000 148 W CB 0.296 nan 29.460 nan 0.000 0.000 148 W HN 0.162 nan 8.180 nan 0.000 0.000 149 K N -0.812 119.602 120.400 0.025 0.000 0.000 149 K HA 0.570 4.868 4.320 -0.036 0.000 0.000 149 K C 0.722 177.341 176.600 0.031 0.000 0.000 149 K CA -0.251 56.052 56.287 0.027 0.000 0.000 149 K CB 1.245 33.762 32.500 0.029 0.000 0.000 149 K HN 1.335 nan 8.250 nan 0.000 0.000 150 G N 0.232 109.052 108.800 0.034 0.000 2.534 150 G HA2 0.127 4.066 3.960 -0.036 0.000 0.224 150 G HA3 0.127 4.066 3.960 -0.036 0.000 0.224 150 G C -0.502 174.427 174.900 0.049 0.000 1.822 150 G CA 0.314 45.437 45.100 0.038 0.000 0.805 150 G HN 0.348 nan 8.290 nan 0.000 0.649 151 Q N 1.019 120.851 119.800 0.053 0.000 2.193 151 Q HA 0.513 4.832 4.340 -0.036 0.000 0.246 151 Q C -2.359 173.683 176.000 0.070 0.000 0.959 151 Q CA -1.710 54.135 55.803 0.071 0.000 0.904 151 Q CB 1.707 30.490 28.738 0.074 0.000 1.238 151 Q HN 0.268 nan 8.270 nan 0.000 0.469 152 P HA 0.170 nan 4.420 nan 0.000 0.284 152 P C -0.234 177.118 177.300 0.086 0.000 1.287 152 P CA -0.442 62.709 63.100 0.084 0.000 0.824 152 P CB 1.890 33.647 31.700 0.095 0.000 1.180 153 S N -0.415 115.321 115.700 0.059 0.000 2.387 153 S HA 0.085 4.534 4.470 -0.036 0.000 0.221 153 S C 0.935 175.557 174.600 0.037 0.000 1.041 153 S CA 0.756 58.978 58.200 0.037 0.000 0.959 153 S CB -0.474 62.739 63.200 0.022 0.000 0.843 153 S HN 0.429 nan 8.310 nan 0.000 0.488 154 V N -0.091 119.830 119.914 0.013 0.000 3.113 154 V HA 0.675 4.773 4.120 -0.036 0.000 0.316 154 V C -0.160 175.936 176.094 0.003 0.000 1.125 154 V CA -1.462 60.784 62.300 -0.090 0.000 1.026 154 V CB 0.984 32.519 31.823 -0.479 0.000 1.080 154 V HN 0.279 nan 8.190 nan 0.000 0.444 155 L N 2.522 123.718 121.223 -0.044 0.000 2.615 155 L HA 0.196 4.514 4.340 -0.036 0.000 0.284 155 L C 0.320 177.027 176.870 -0.272 0.000 1.237 155 L CA 1.151 55.740 54.840 -0.419 0.000 0.905 155 L CB -0.299 41.468 42.059 -0.486 0.000 1.149 155 L HN 0.833 nan 8.230 nan 0.000 0.499 156 Q N 3.443 123.078 119.800 -0.274 0.000 2.214 156 Q HA 0.677 4.995 4.340 -0.036 0.000 0.251 156 Q C -0.980 174.940 176.000 -0.133 0.000 0.936 156 Q CA -0.549 55.174 55.803 -0.134 0.000 0.894 156 Q CB 2.110 30.807 28.738 -0.069 0.000 1.252 156 Q HN 0.545 nan 8.270 nan 0.000 0.448 157 V N 0.397 120.271 119.914 -0.065 0.000 3.049 157 V HA 0.732 4.830 4.120 -0.036 0.000 0.309 157 V C -0.998 175.095 176.094 -0.001 0.000 1.148 157 V CA -0.845 61.426 62.300 -0.048 0.000 0.990 157 V CB 2.568 34.360 31.823 -0.052 0.000 1.039 157 V HN 0.497 nan 8.190 nan 0.000 0.430 158 V N 2.594 122.516 119.914 0.014 0.000 2.882 158 V HA 0.543 4.641 4.120 -0.036 0.000 0.295 158 V C -1.655 174.466 176.094 0.045 0.000 1.273 158 V CA -0.503 61.829 62.300 0.053 0.000 0.949 158 V CB 2.465 34.337 31.823 0.083 0.000 1.071 158 V HN 0.938 nan 8.190 nan 0.000 0.432 159 N N 6.276 125.019 118.700 0.071 0.000 2.434 159 N HA 0.671 5.389 4.740 -0.036 0.000 0.272 159 N C -0.953 174.589 175.510 0.053 0.000 1.040 159 N CA -0.081 52.996 53.050 0.045 0.000 0.956 159 N CB 1.792 40.324 38.487 0.074 0.000 1.108 159 N HN 0.651 nan 8.380 nan 0.000 0.481 160 L N 3.031 124.233 121.223 -0.035 0.000 2.354 160 L HA 0.601 4.919 4.340 -0.036 0.000 0.264 160 L C -2.329 174.453 176.870 -0.146 0.000 1.008 160 L CA -1.925 52.821 54.840 -0.156 0.000 0.819 160 L CB 3.105 45.149 42.059 -0.025 0.000 1.339 160 L HN 0.268 nan 8.230 nan 0.000 0.420 161 P HA 0.305 nan 4.420 nan 0.000 0.294 161 P C -0.639 176.621 177.300 -0.066 0.000 1.294 161 P CA -0.413 62.599 63.100 -0.147 0.000 0.827 161 P CB 1.385 32.955 31.700 -0.217 0.000 0.992 162 I N 2.572 123.163 120.570 0.035 0.000 2.648 162 I HA 0.070 4.218 4.170 -0.036 0.000 0.284 162 I C 0.672 176.743 176.117 -0.077 0.000 1.153 162 I CA -0.069 61.239 61.300 0.014 0.000 1.426 162 I CB 0.560 38.578 38.000 0.031 0.000 1.381 162 I HN 0.072 nan 8.210 nan 0.000 0.571 163 V N 5.211 125.029 119.914 -0.160 0.000 2.732 163 V HA 0.219 4.317 4.120 -0.036 0.000 0.310 163 V C -0.121 175.861 176.094 -0.187 0.000 1.053 163 V CA -0.949 61.198 62.300 -0.255 0.000 0.957 163 V CB 1.731 33.208 31.823 -0.577 0.000 1.018 163 V HN 0.637 nan 8.190 nan 0.000 0.452 164 E N 2.602 122.710 120.200 -0.154 0.000 2.413 164 E HA 0.157 4.485 4.350 -0.036 0.000 0.263 164 E C 1.025 177.583 176.600 -0.071 0.000 1.015 164 E CA -0.274 56.072 56.400 -0.090 0.000 0.916 164 E CB 0.349 30.014 29.700 -0.058 0.000 0.947 164 E HN 0.353 nan 8.360 nan 0.000 0.440 165 R N 3.332 123.818 120.500 -0.023 0.000 2.115 165 R HA -0.167 4.151 4.340 -0.036 0.000 0.239 165 R C -0.815 175.508 176.300 0.039 0.000 1.133 165 R CA 1.804 57.918 56.100 0.023 0.000 0.935 165 R CB -2.167 28.153 30.300 0.034 0.000 0.853 165 R HN 0.504 nan 8.270 nan 0.000 0.433 166 P HA -0.128 nan 4.420 nan 0.000 0.214 166 P C 1.797 179.132 177.300 0.059 0.000 1.169 166 P CA 1.126 64.251 63.100 0.042 0.000 0.908 166 P CB -0.149 31.568 31.700 0.027 0.000 0.791 167 V N -0.396 119.535 119.914 0.028 0.000 2.252 167 V HA -0.340 3.758 4.120 -0.036 0.000 0.249 167 V C 2.618 178.772 176.094 0.100 0.000 1.056 167 V CA 2.314 64.641 62.300 0.045 0.000 1.022 167 V CB -1.607 30.181 31.823 -0.058 0.000 0.641 167 V HN 0.227 nan 8.190 nan 0.000 0.445 168 c N -0.011 118.602 118.600 0.021 0.000 2.393 168 c HA -0.218 4.330 4.570 -0.036 0.000 0.276 168 c C 2.720 177.037 174.090 0.379 0.000 1.215 168 c CA 1.313 57.744 56.329 0.170 0.000 1.743 168 c CB -1.186 41.357 42.510 0.055 0.000 2.044 168 c HN 0.553 nan 8.230 nan 0.000 0.464 169 K N 0.454 121.010 120.400 0.260 0.000 2.211 169 K HA -0.143 4.155 4.320 -0.036 0.000 0.204 169 K C 1.053 177.756 176.600 0.172 0.000 1.047 169 K CA 1.364 57.779 56.287 0.212 0.000 0.935 169 K CB -0.306 32.279 32.500 0.141 0.000 0.728 169 K HN 0.529 nan 8.250 nan 0.000 0.452 170 D N -0.028 120.472 120.400 0.166 0.000 2.340 170 D HA -0.036 4.582 4.640 -0.036 0.000 0.220 170 D C 1.469 177.868 176.300 0.165 0.000 1.039 170 D CA 0.587 54.670 54.000 0.138 0.000 0.866 170 D CB 0.330 41.199 40.800 0.114 0.000 0.913 170 D HN 0.168 nan 8.370 nan 0.000 0.523 171 S N -1.627 114.219 115.700 0.242 0.000 2.535 171 S HA 0.092 4.540 4.470 -0.036 0.000 0.214 171 S C 0.929 175.648 174.600 0.199 0.000 0.980 171 S CA -0.137 58.210 58.200 0.245 0.000 0.907 171 S CB 0.651 64.092 63.200 0.402 0.000 0.790 171 S HN 0.087 nan 8.310 nan 0.000 0.510 172 T N 0.027 114.689 114.554 0.180 0.000 2.778 172 T HA 0.527 4.855 4.350 -0.036 0.000 0.293 172 T C -0.405 174.329 174.700 0.056 0.000 1.144 172 T CA -0.800 61.371 62.100 0.118 0.000 1.010 172 T CB 1.584 70.532 68.868 0.132 0.000 1.325 172 T HN 0.107 nan 8.240 nan 0.000 0.515 173 R N 0.249 120.753 120.500 0.006 0.000 2.437 173 R HA 0.366 4.684 4.340 -0.036 0.000 0.257 173 R C 0.179 176.430 176.300 -0.082 0.000 0.927 173 R CA -0.312 55.772 56.100 -0.027 0.000 1.078 173 R CB 0.431 30.713 30.300 -0.030 0.000 1.161 173 R HN 0.433 nan 8.270 nan 0.000 0.529 174 I N 1.714 122.204 120.570 -0.133 0.000 2.519 174 I HA 0.118 4.266 4.170 -0.036 0.000 0.287 174 I C 0.751 176.752 176.117 -0.193 0.000 1.047 174 I CA -0.506 60.639 61.300 -0.258 0.000 1.381 174 I CB 0.927 38.595 38.000 -0.554 0.000 1.417 174 I HN -0.035 nan 8.210 nan 0.000 0.540 175 R N 5.734 126.116 120.500 -0.196 0.000 2.402 175 R HA 0.151 4.470 4.340 -0.036 0.000 0.331 175 R C -0.655 175.595 176.300 -0.084 0.000 1.040 175 R CA -0.382 55.647 56.100 -0.119 0.000 0.980 175 R CB 0.055 30.280 30.300 -0.125 0.000 0.967 175 R HN 0.333 nan 8.270 nan 0.000 0.440 176 I N 5.467 126.045 120.570 0.012 0.000 2.322 176 I HA 0.044 4.192 4.170 -0.036 0.000 0.292 176 I C 1.183 177.369 176.117 0.116 0.000 1.060 176 I CA 0.083 61.460 61.300 0.128 0.000 1.309 176 I CB 0.333 38.485 38.000 0.253 0.000 1.415 176 I HN 0.662 nan 8.210 nan 0.000 0.492 177 T N 1.263 115.888 114.554 0.117 0.000 2.880 177 T HA 0.315 4.643 4.350 -0.036 0.000 0.279 177 T C 0.750 175.515 174.700 0.109 0.000 0.990 177 T CA -0.498 61.648 62.100 0.078 0.000 0.938 177 T CB 1.323 70.212 68.868 0.034 0.000 1.206 177 T HN 0.414 nan 8.240 nan 0.000 0.573 178 D N 0.137 120.568 120.400 0.052 0.000 2.224 178 D HA 0.025 4.643 4.640 -0.036 0.000 0.205 178 D C 1.262 177.577 176.300 0.024 0.000 0.965 178 D CA 0.588 54.602 54.000 0.023 0.000 0.852 178 D CB -0.207 40.569 40.800 -0.040 0.000 0.947 178 D HN 0.446 nan 8.370 nan 0.000 0.494 179 N N 0.709 119.445 118.700 0.061 0.000 2.535 179 N HA 0.028 4.746 4.740 -0.036 0.000 0.203 179 N C 0.124 175.800 175.510 0.277 0.000 1.301 179 N CA 0.325 53.447 53.050 0.120 0.000 0.859 179 N CB -0.199 38.331 38.487 0.073 0.000 1.055 179 N HN 0.442 nan 8.380 nan 0.000 0.457 180 M N -1.601 118.199 119.600 0.334 0.000 2.643 180 M HA 0.538 4.996 4.480 -0.036 0.000 0.276 180 M C -1.786 174.783 176.300 0.447 0.000 1.200 180 M CA -1.145 54.394 55.300 0.397 0.000 0.863 180 M CB 2.090 34.915 32.600 0.376 0.000 1.711 180 M HN -0.120 nan 8.290 nan 0.000 0.492 181 F N 0.234 120.258 119.950 0.122 0.000 2.631 181 F HA 0.875 5.375 4.527 -0.046 0.000 0.308 181 F C -0.937 174.694 175.800 -0.282 0.000 1.097 181 F CA -1.064 56.906 58.000 -0.050 0.000 0.952 181 F CB 0.914 39.876 39.000 -0.063 0.000 1.307 181 F HN 1.069 nan 8.300 nan 0.000 0.450 182 c N 2.064 120.329 118.600 -0.558 0.000 2.397 182 c HA 1.006 5.554 4.570 -0.036 0.000 0.343 182 c C -0.183 173.653 174.090 -0.423 0.000 1.188 182 c CA 0.019 55.817 56.329 -0.885 0.000 1.992 182 c CB 0.529 42.091 42.510 -1.580 0.000 2.358 182 c HN 1.428 nan 8.230 nan 0.000 0.518 183 A N 1.956 124.628 122.820 -0.247 0.000 2.422 183 A HA 0.732 5.030 4.320 -0.036 0.000 0.302 183 A C -1.522 176.069 177.584 0.013 0.000 1.041 183 A CA -0.402 51.568 52.037 -0.112 0.000 0.708 183 A CB 0.667 19.594 19.000 -0.121 0.000 1.257 183 A HN 0.871 nan 8.150 nan 0.000 0.414 184 Y N 1.177 121.606 120.300 0.215 0.000 2.310 184 Y HA 0.360 4.890 4.550 -0.034 0.000 0.326 184 Y C 1.329 177.356 175.900 0.211 0.000 1.151 184 Y CA -0.220 57.983 58.100 0.172 0.000 1.195 184 Y CB 1.596 40.120 38.460 0.106 0.000 1.210 184 Y HN 0.785 nan 8.280 nan 0.000 0.483 185 K N 1.250 121.873 120.400 0.371 0.000 2.365 185 K HA -0.027 4.271 4.320 -0.036 0.000 0.199 185 K C -0.014 176.684 176.600 0.164 0.000 1.045 185 K CA 0.439 56.886 56.287 0.268 0.000 0.962 185 K CB -0.144 32.484 32.500 0.214 0.000 0.759 185 K HN 0.552 nan 8.250 nan 0.000 0.469 186 K N 0.338 120.537 120.400 -0.334 0.000 2.406 186 K HA -0.298 4.000 4.320 -0.036 0.000 0.443 186 K C 0.133 176.603 176.600 -0.217 0.000 2.139 186 K CA 1.156 57.154 56.287 -0.481 0.000 1.603 186 K CB -0.040 31.739 32.500 -1.200 0.000 0.989 186 K HN 0.174 nan 8.250 nan 0.000 0.477 187 R N -0.186 120.305 120.500 -0.014 0.000 3.322 187 R HA 0.650 4.968 4.340 -0.036 0.000 0.189 187 R C -0.042 176.425 176.300 0.278 0.000 1.510 187 R CA -0.546 55.651 56.100 0.162 0.000 0.827 187 R CB 0.775 31.123 30.300 0.079 0.000 1.856 187 R HN 0.870 nan 8.270 nan 0.000 0.497 188 G N 1.209 110.117 108.800 0.179 0.000 2.788 188 G HA2 0.112 4.050 3.960 -0.036 0.000 0.686 188 G HA3 0.112 4.050 3.960 -0.036 0.000 0.686 188 G C -1.532 173.461 174.900 0.156 0.000 1.147 188 G CA -0.148 45.053 45.100 0.168 0.000 0.755 188 G HN 0.684 nan 8.290 nan 0.000 0.634 189 D N -0.333 120.143 120.400 0.127 0.000 2.912 189 D HA 0.708 5.327 4.640 -0.036 0.000 0.263 189 D C 0.329 176.694 176.300 0.109 0.000 1.152 189 D CA 0.821 54.897 54.000 0.126 0.000 0.728 189 D CB 0.842 41.697 40.800 0.091 0.000 1.337 189 D HN 1.563 nan 8.370 nan 0.000 0.435 190 A N 0.435 123.325 122.820 0.115 0.000 2.310 190 A HA 0.714 5.012 4.320 -0.036 0.000 0.260 190 A C 0.157 177.778 177.584 0.060 0.000 1.112 190 A CA 0.107 52.200 52.037 0.094 0.000 0.804 190 A CB 0.498 19.556 19.000 0.096 0.000 1.081 190 A HN 0.895 nan 8.150 nan 0.000 0.499 191 c N -1.518 117.122 118.600 0.067 0.000 3.320 191 c HA 0.556 5.105 4.570 -0.036 0.000 0.335 191 c C -0.651 173.490 174.090 0.084 0.000 1.430 191 c CA -0.581 55.788 56.329 0.066 0.000 1.271 191 c CB 0.677 43.225 42.510 0.063 0.000 1.609 191 c HN 1.017 nan 8.230 nan 0.000 0.457 192 E N 0.506 120.757 120.200 0.084 0.000 2.765 192 E HA 0.373 4.701 4.350 -0.036 0.000 0.256 192 E C 1.034 177.697 176.600 0.105 0.000 0.935 192 E CA 2.351 58.810 56.400 0.098 0.000 0.954 192 E CB 0.059 29.808 29.700 0.083 0.000 0.908 192 E HN 1.454 nan 8.360 nan 0.000 0.500 193 G N 3.698 112.571 108.800 0.122 0.000 2.254 193 G HA2 -0.255 3.683 3.960 -0.036 0.000 0.225 193 G HA3 -0.255 3.683 3.960 -0.036 0.000 0.225 193 G C 0.788 175.778 174.900 0.150 0.000 1.003 193 G CA 0.215 45.396 45.100 0.134 0.000 0.622 193 G HN 0.569 nan 8.290 nan 0.000 0.507 194 D N 1.290 121.769 120.400 0.132 0.000 2.333 194 D HA 0.186 4.804 4.640 -0.036 0.000 0.208 194 D C 1.430 177.812 176.300 0.138 0.000 0.984 194 D CA 0.855 54.929 54.000 0.122 0.000 0.873 194 D CB 0.030 40.891 40.800 0.102 0.000 0.935 194 D HN 0.432 nan 8.370 nan 0.000 0.521 195 S N -0.228 115.565 115.700 0.155 0.000 2.571 195 S HA 0.259 4.707 4.470 -0.036 0.000 0.298 195 S C 1.660 176.325 174.600 0.107 0.000 1.280 195 S CA 0.692 58.995 58.200 0.173 0.000 1.052 195 S CB 0.846 64.186 63.200 0.234 0.000 0.799 195 S HN 0.474 nan 8.310 nan 0.000 0.501 196 G N 1.959 110.827 108.800 0.113 0.000 2.320 196 G HA2 -0.207 3.731 3.960 -0.036 0.000 0.242 196 G HA3 -0.207 3.731 3.960 -0.036 0.000 0.242 196 G C 0.529 175.522 174.900 0.156 0.000 1.033 196 G CA 0.100 45.264 45.100 0.106 0.000 0.620 196 G HN 1.244 nan 8.290 nan 0.000 0.517 197 G N 1.445 110.342 108.800 0.162 0.000 2.732 197 G HA2 0.441 4.380 3.960 -0.036 0.000 0.244 197 G HA3 0.441 4.380 3.960 -0.036 0.000 0.244 197 G C -1.887 173.136 174.900 0.205 0.000 1.226 197 G CA 0.319 45.516 45.100 0.162 0.000 0.860 197 G HN 0.517 nan 8.290 nan 0.000 0.583 198 P HA 0.295 nan 4.420 nan 0.000 0.300 198 P C -1.415 176.024 177.300 0.232 0.000 1.326 198 P CA -0.581 62.648 63.100 0.215 0.000 0.844 198 P CB 1.469 33.278 31.700 0.182 0.000 0.992 199 F N 5.967 125.982 119.950 0.107 0.000 2.334 199 F HA 0.372 4.881 4.527 -0.031 0.000 0.367 199 F C -0.427 175.419 175.800 0.078 0.000 1.115 199 F CA -0.579 57.439 58.000 0.030 0.000 1.116 199 F CB 0.574 39.494 39.000 -0.133 0.000 1.230 199 F HN 0.163 nan 8.300 nan 0.000 0.484 200 V N 4.132 123.951 119.914 -0.159 0.000 2.994 200 V HA 0.709 4.807 4.120 -0.036 0.000 0.318 200 V C -0.620 175.468 176.094 -0.011 0.000 1.085 200 V CA -1.034 61.287 62.300 0.036 0.000 0.998 200 V CB 2.139 34.086 31.823 0.206 0.000 1.063 200 V HN 0.776 nan 8.190 nan 0.000 0.447 201 M N 2.160 121.833 119.600 0.121 0.000 2.324 201 M HA 0.473 4.931 4.480 -0.036 0.000 0.288 201 M C -0.918 175.281 176.300 -0.169 0.000 1.097 201 M CA -0.443 54.846 55.300 -0.019 0.000 0.928 201 M CB 2.511 35.107 32.600 -0.006 0.000 1.648 201 M HN 0.814 nan 8.290 nan 0.000 0.460 202 K N 1.715 121.728 120.400 -0.645 0.000 2.276 202 K HA 0.332 4.630 4.320 -0.036 0.000 0.285 202 K C 0.367 176.712 176.600 -0.424 0.000 1.062 202 K CA -0.047 55.651 56.287 -0.980 0.000 0.918 202 K CB 1.354 32.808 32.500 -1.744 0.000 1.055 202 K HN 0.765 nan 8.250 nan 0.000 0.477 203 S N 3.903 119.487 115.700 -0.193 0.000 2.154 203 S HA -0.173 4.275 4.470 -0.036 0.000 0.154 203 S C 0.741 175.262 174.600 -0.131 0.000 1.392 203 S CA 1.202 59.334 58.200 -0.112 0.000 2.418 203 S CB -0.449 62.751 63.200 0.001 0.000 0.325 203 S HN 1.024 nan 8.310 nan 0.000 0.348 204 N N 1.093 119.790 118.700 -0.006 0.000 2.244 204 N HA -0.329 4.389 4.740 -0.036 0.000 0.237 204 N C -0.395 175.122 175.510 0.012 0.000 1.246 204 N CA 0.882 53.942 53.050 0.016 0.000 0.797 204 N CB -1.544 36.971 38.487 0.047 0.000 1.197 204 N HN 0.579 nan 8.380 nan 0.000 0.608 205 N N -0.990 117.694 118.700 -0.028 0.000 2.696 205 N HA -0.197 4.521 4.740 -0.036 0.000 0.249 205 N C -0.724 174.753 175.510 -0.055 0.000 1.090 205 N CA 1.301 54.310 53.050 -0.068 0.000 0.716 205 N CB -0.718 37.750 38.487 -0.032 0.000 1.020 205 N HN 0.660 nan 8.380 nan 0.000 0.548 206 R N -1.014 119.470 120.500 -0.026 0.000 2.540 206 R HA 0.375 4.693 4.340 -0.036 0.000 0.287 206 R C -0.110 176.090 176.300 -0.166 0.000 0.980 206 R CA -0.574 55.500 56.100 -0.043 0.000 0.966 206 R CB 0.765 31.010 30.300 -0.091 0.000 1.106 206 R HN 0.053 nan 8.270 nan 0.000 0.480 207 W N 1.438 122.606 121.300 -0.220 0.000 2.313 207 W HA 0.305 4.942 4.660 -0.038 0.000 0.328 207 W C -0.454 175.704 176.519 -0.602 0.000 1.197 207 W CA 0.241 57.436 57.345 -0.250 0.000 1.235 207 W CB 0.574 29.918 29.460 -0.194 0.000 1.158 207 W HN 0.390 nan 8.180 nan 0.000 0.578 208 Y N 0.600 120.890 120.300 -0.018 0.000 2.477 208 Y HA 0.212 4.740 4.550 -0.036 0.000 0.347 208 Y C -0.176 175.692 175.900 -0.053 0.000 0.981 208 Y CA -1.423 56.626 58.100 -0.085 0.000 1.033 208 Y CB 2.065 40.478 38.460 -0.078 0.000 1.245 208 Y HN 0.314 nan 8.280 nan 0.000 0.455 209 Q N 3.197 123.040 119.800 0.072 0.000 2.390 209 Q HA 0.261 4.580 4.340 -0.036 0.000 0.249 209 Q C -0.154 175.962 176.000 0.194 0.000 0.996 209 Q CA -0.475 55.391 55.803 0.105 0.000 0.899 209 Q CB 0.677 29.436 28.738 0.035 0.000 1.216 209 Q HN 0.747 nan 8.270 nan 0.000 0.465 210 M N 1.878 121.641 119.600 0.271 0.000 2.357 210 M HA 0.270 4.728 4.480 -0.036 0.000 0.266 210 M C 0.826 177.288 176.300 0.270 0.000 1.095 210 M CA 0.728 56.147 55.300 0.199 0.000 1.156 210 M CB -0.356 32.335 32.600 0.151 0.000 1.365 210 M HN 0.577 nan 8.290 nan 0.000 0.447 211 G N 0.128 109.201 108.800 0.455 0.000 2.605 211 G HA2 0.733 4.671 3.960 -0.036 0.000 0.296 211 G HA3 0.733 4.671 3.960 -0.036 0.000 0.296 211 G C -1.300 173.807 174.900 0.345 0.000 1.304 211 G CA -0.589 44.736 45.100 0.374 0.000 0.941 211 G HN 0.141 nan 8.290 nan 0.000 0.475 212 I N 0.806 121.558 120.570 0.304 0.000 2.436 212 I HA 0.226 4.374 4.170 -0.036 0.000 0.289 212 I C 0.014 176.313 176.117 0.303 0.000 1.010 212 I CA -1.029 60.449 61.300 0.296 0.000 1.098 212 I CB 2.272 40.418 38.000 0.244 0.000 1.266 212 I HN 0.089 nan 8.210 nan 0.000 0.434 213 V N 5.441 125.552 119.914 0.328 0.000 2.509 213 V HA -0.060 4.038 4.120 -0.036 0.000 0.297 213 V C 0.850 177.006 176.094 0.103 0.000 1.014 213 V CA 0.776 63.164 62.300 0.148 0.000 1.127 213 V CB 0.648 32.578 31.823 0.178 0.000 0.925 213 V HN 0.966 nan 8.190 nan 0.000 0.480 214 S N 5.244 120.902 115.700 -0.070 0.000 3.036 214 S HA 0.368 4.816 4.470 -0.036 0.000 0.194 214 S C 0.044 174.701 174.600 0.095 0.000 0.797 214 S CA -0.093 58.193 58.200 0.143 0.000 0.822 214 S CB 0.474 63.786 63.200 0.186 0.000 0.810 214 S HN 0.860 nan 8.310 nan 0.000 0.629 215 W N 0.294 121.511 121.300 -0.139 0.000 3.040 215 W HA 0.727 5.359 4.660 -0.047 0.000 0.344 215 W C -0.391 176.082 176.519 -0.077 0.000 1.201 215 W CA -0.676 56.577 57.345 -0.152 0.000 1.119 215 W CB 0.444 29.792 29.460 -0.186 0.000 1.478 215 W HN 0.603 nan 8.180 nan 0.000 0.586 216 G N 0.188 109.125 108.800 0.228 0.000 2.523 216 G HA2 0.475 4.413 3.960 -0.036 0.000 0.291 216 G HA3 0.475 4.413 3.960 -0.036 0.000 0.291 216 G C -2.041 172.990 174.900 0.218 0.000 1.450 216 G CA -0.833 44.329 45.100 0.102 0.000 0.790 216 G HN 0.502 nan 8.290 nan 0.000 0.496 220 c N 0.921 119.541 118.600 0.033 0.000 2.361 220 c HA 0.727 5.275 4.570 -0.036 0.000 0.336 220 c C 0.668 174.777 174.090 0.031 0.000 1.406 220 c CA -0.362 55.988 56.329 0.035 0.000 1.763 220 c CB -2.219 40.316 42.510 0.042 0.000 2.761 220 c HN 0.536 nan 8.230 nan 0.000 0.566 221 R N 0.316 120.809 120.500 -0.012 0.000 2.907 221 R HA 0.125 4.443 4.340 -0.036 0.000 0.246 221 R C -1.807 174.452 176.300 -0.068 0.000 1.082 221 R CA -0.639 55.446 56.100 -0.026 0.000 1.003 221 R CB 0.760 31.046 30.300 -0.022 0.000 1.261 221 R HN 0.267 nan 8.270 nan 0.000 0.474 222 D N 0.521 120.889 120.400 -0.053 0.000 2.423 222 D HA 0.141 4.759 4.640 -0.036 0.000 0.238 222 D C 1.383 177.601 176.300 -0.137 0.000 1.142 222 D CA 2.246 56.200 54.000 -0.077 0.000 0.884 222 D CB 1.119 41.901 40.800 -0.030 0.000 1.199 222 D HN 0.778 nan 8.370 nan 0.000 0.438 223 G N 1.479 110.142 108.800 -0.228 0.000 2.284 223 G HA2 -0.258 3.681 3.960 -0.036 0.000 0.261 223 G HA3 -0.258 3.681 3.960 -0.036 0.000 0.261 223 G C 0.283 174.919 174.900 -0.439 0.000 0.997 223 G CA 0.351 45.297 45.100 -0.256 0.000 0.621 223 G HN 0.427 nan 8.290 nan 0.000 0.534 224 K N 0.222 120.367 120.400 -0.425 0.000 2.138 224 K HA 0.730 5.028 4.320 -0.036 0.000 0.263 224 K C -0.526 175.780 176.600 -0.490 0.000 0.965 224 K CA -0.576 55.521 56.287 -0.317 0.000 0.868 224 K CB 1.449 33.890 32.500 -0.098 0.000 1.083 224 K HN 0.289 nan 8.250 nan 0.000 0.443 225 Y N -0.993 119.339 120.300 0.053 0.000 2.772 225 Y HA 0.619 5.148 4.550 -0.035 0.000 0.324 225 Y C 0.930 176.753 175.900 -0.128 0.000 1.169 225 Y CA -1.062 57.001 58.100 -0.062 0.000 1.198 225 Y CB 1.362 39.712 38.460 -0.184 0.000 1.402 225 Y HN 0.630 nan 8.280 nan 0.000 0.577 226 G N 0.250 108.996 108.800 -0.090 0.000 2.530 226 G HA2 0.564 4.502 3.960 -0.036 0.000 0.316 226 G HA3 0.564 4.502 3.960 -0.036 0.000 0.316 226 G C -1.953 172.497 174.900 -0.750 0.000 1.298 226 G CA -0.403 44.495 45.100 -0.337 0.000 0.948 226 G HN 0.222 nan 8.290 nan 0.000 0.486 227 F N 1.540 120.852 119.950 -1.064 0.000 2.410 227 F HA 0.513 5.013 4.527 -0.044 0.000 0.349 227 F C -0.343 174.823 175.800 -1.056 0.000 1.117 227 F CA -0.691 56.676 58.000 -1.054 0.000 1.104 227 F CB 1.377 39.483 39.000 -1.491 0.000 1.122 227 F HN 0.313 nan 8.300 nan 0.000 0.483 228 Y N 0.235 120.125 120.300 -0.684 0.000 2.468 228 Y HA 0.411 4.937 4.550 -0.041 0.000 0.342 228 Y C 0.533 176.230 175.900 -0.338 0.000 1.021 228 Y CA -1.500 56.260 58.100 -0.567 0.000 1.079 228 Y CB 1.169 39.079 38.460 -0.916 0.000 1.226 228 Y HN 0.416 nan 8.280 nan 0.000 0.460 229 T N 2.683 117.304 114.554 0.112 0.000 2.902 229 T HA -0.089 4.239 4.350 -0.036 0.000 0.301 229 T C 0.034 174.949 174.700 0.359 0.000 1.012 229 T CA 0.087 62.330 62.100 0.238 0.000 1.151 229 T CB -0.190 68.825 68.868 0.244 0.000 0.946 229 T HN 0.511 nan 8.240 nan 0.000 0.542 230 H N 4.982 124.256 119.070 0.342 0.000 3.045 230 H HA 0.161 4.715 4.556 -0.003 0.000 0.254 230 H C 1.212 176.705 175.328 0.274 0.000 1.747 230 H CA -0.516 55.770 56.048 0.397 0.000 1.444 230 H CB -0.474 29.473 29.762 0.308 0.000 1.778 230 H HN 0.418 nan 8.280 nan 0.000 0.544 231 V N 4.777 124.885 119.914 0.323 0.000 2.252 231 V HA -0.379 3.719 4.120 -0.036 0.000 0.255 231 V C 2.268 178.570 176.094 0.347 0.000 1.071 231 V CA 2.372 64.854 62.300 0.304 0.000 1.050 231 V CB -0.996 30.977 31.823 0.251 0.000 0.654 231 V HN 0.577 nan 8.190 nan 0.000 0.448 232 F N 1.148 121.236 119.950 0.229 0.000 2.161 232 F HA -0.171 4.350 4.527 -0.011 0.000 0.300 232 F C 2.522 178.468 175.800 0.243 0.000 1.089 232 F CA 1.802 59.933 58.000 0.218 0.000 1.282 232 F CB -0.480 38.624 39.000 0.173 0.000 1.010 232 F HN 0.001 nan 8.300 nan 0.000 0.485 233 R N -0.094 120.442 120.500 0.059 0.000 2.152 233 R HA -0.064 4.254 4.340 -0.036 0.000 0.232 233 R C 1.855 178.100 176.300 -0.090 0.000 1.117 233 R CA 1.353 57.318 56.100 -0.226 0.000 0.981 233 R CB -0.343 29.834 30.300 -0.204 0.000 0.870 233 R HN 0.355 nan 8.270 nan 0.000 0.451 234 L N 0.236 121.515 121.223 0.092 0.000 2.607 234 L HA 0.084 4.402 4.340 -0.036 0.000 0.228 234 L C 1.845 178.847 176.870 0.220 0.000 1.123 234 L CA -0.085 54.881 54.840 0.209 0.000 0.890 234 L CB 0.067 42.307 42.059 0.301 0.000 1.103 234 L HN -0.059 nan 8.230 nan 0.000 0.468 235 K N 1.369 121.824 120.400 0.091 0.000 2.113 235 K HA -0.196 4.102 4.320 -0.036 0.000 0.208 235 K C 1.890 178.527 176.600 0.061 0.000 1.047 235 K CA 1.644 57.992 56.287 0.102 0.000 0.928 235 K CB 0.017 32.598 32.500 0.134 0.000 0.716 235 K HN 0.155 nan 8.250 nan 0.000 0.446 236 K N -1.165 119.255 120.400 0.034 0.000 2.057 236 K HA -0.178 4.120 4.320 -0.036 0.000 0.207 236 K C 2.055 178.681 176.600 0.043 0.000 1.049 236 K CA 1.626 57.929 56.287 0.027 0.000 0.931 236 K CB -0.455 32.059 32.500 0.022 0.000 0.714 236 K HN 0.336 nan 8.250 nan 0.000 0.440 237 W N 2.317 123.594 121.300 -0.038 0.000 2.363 237 W HA -0.135 4.503 4.660 -0.037 0.000 0.296 237 W C 1.550 178.021 176.519 -0.080 0.000 1.212 237 W CA 1.182 58.483 57.345 -0.073 0.000 1.260 237 W CB -0.223 29.168 29.460 -0.117 0.000 1.131 237 W HN -0.080 nan 8.180 nan 0.000 0.530 238 I N 0.422 120.868 120.570 -0.205 0.000 2.127 238 I HA -0.359 3.790 4.170 -0.036 0.000 0.241 238 I C 2.546 178.357 176.117 -0.509 0.000 1.075 238 I CA 1.878 62.898 61.300 -0.467 0.000 1.334 238 I CB -1.109 36.819 38.000 -0.120 0.000 1.040 238 I HN 0.040 nan 8.210 nan 0.000 0.405 239 Q N 1.546 121.172 119.800 -0.289 0.000 2.061 239 Q HA -0.258 4.060 4.340 -0.036 0.000 0.204 239 Q C 2.138 177.946 176.000 -0.320 0.000 0.984 239 Q CA 1.927 57.574 55.803 -0.260 0.000 0.846 239 Q CB -0.305 28.353 28.738 -0.133 0.000 0.902 239 Q HN 0.302 nan 8.270 nan 0.000 0.421 240 K N -0.950 119.267 120.400 -0.306 0.000 2.063 240 K HA -0.139 4.159 4.320 -0.036 0.000 0.208 240 K C 1.812 178.181 176.600 -0.385 0.000 1.048 240 K CA 1.596 57.710 56.287 -0.288 0.000 0.928 240 K CB -0.100 32.276 32.500 -0.206 0.000 0.713 240 K HN 0.162 nan 8.250 nan 0.000 0.442 241 V N 1.303 120.861 119.914 -0.592 0.000 2.490 241 V HA -0.221 3.877 4.120 -0.036 0.000 0.250 241 V C 2.119 177.907 176.094 -0.511 0.000 1.061 241 V CA 1.544 63.506 62.300 -0.564 0.000 1.064 241 V CB -0.303 30.889 31.823 -1.052 0.000 0.670 241 V HN 0.333 nan 8.190 nan 0.000 0.461 242 I N -0.492 119.665 120.570 -0.688 0.000 2.703 242 I HA -0.072 4.076 4.170 -0.036 0.000 0.259 242 I C 2.129 178.063 176.117 -0.305 0.000 1.151 242 I CA 0.733 61.616 61.300 -0.694 0.000 1.470 242 I CB -0.318 37.171 38.000 -0.852 0.000 1.112 242 I HN 0.304 nan 8.210 nan 0.000 0.437 243 D N 0.917 121.145 120.400 -0.286 0.000 2.077 243 D HA -0.261 4.357 4.640 -0.036 0.000 0.196 243 D C 1.978 178.146 176.300 -0.219 0.000 0.986 243 D CA 1.295 55.175 54.000 -0.200 0.000 0.829 243 D CB -0.469 40.220 40.800 -0.185 0.000 0.983 243 D HN 0.356 nan 8.370 nan 0.000 0.453 244 Q N -0.315 119.272 119.800 -0.356 0.000 2.197 244 Q HA -0.165 4.153 4.340 -0.036 0.000 0.207 244 Q C 0.398 175.993 176.000 -0.674 0.000 0.984 244 Q CA 1.194 56.649 55.803 -0.581 0.000 0.869 244 Q CB -0.034 28.178 28.738 -0.876 0.000 0.906 244 Q HN 0.202 nan 8.270 nan 0.000 0.426 245 F N -0.411 119.528 119.950 -0.019 0.000 2.908 245 F HA 0.543 5.046 4.527 -0.039 0.000 0.328 245 F C 0.510 176.411 175.800 0.168 0.000 1.211 245 F CA 0.057 58.121 58.000 0.105 0.000 1.291 245 F CB 1.256 40.365 39.000 0.182 0.000 0.962 245 F HN 0.080 nan 8.300 nan 0.000 0.505 246 G N 0.000 108.905 108.800 0.174 0.000 5.446 246 G HA2 0.000 3.938 3.960 -0.036 0.000 0.244 246 G HA3 0.000 3.938 3.960 -0.036 0.000 0.244 246 G CA 0.000 nan 45.100 nan 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925