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 2bm8_1_I DATA FIRST_RESID 2 DATA SEQUENCE NDYSRQNFQD LNLFRGLGED PAYHPPVLTD RPRDWPLDRW AEAPRDLGYS DATA SEQUENCE DFSPYQWRGL RMLKDPDTQA VYHDMLWELR PRTIVELGVY NGGSLAWFRD DATA SEQUENCE LTKIMGIDCQ VIGIDRDLSR CQIPASDMEN ITLHQGDCSD LTTFEHLREM DATA SEQUENCE AHPLIFIDNA HANTFNIMKW AVDHLLEEGD YFIIEDMIPY WYRYAPQLFS DATA SEQUENCE EYLGAFRDVL SMDMLYANAS SQLDRGVLRR VA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.491 175.510 -0.032 0.000 1.280 2 N CA 0.000 53.086 53.050 0.060 0.000 0.885 2 N CB 0.000 38.594 38.487 0.178 0.000 1.341 3 D N 0.499 120.933 120.400 0.058 0.000 2.312 3 D HA -0.071 4.569 4.640 -0.000 0.000 0.211 3 D C 1.645 177.960 176.300 0.023 0.000 0.964 3 D CA 1.099 55.109 54.000 0.016 0.000 0.877 3 D CB -0.027 40.800 40.800 0.045 0.000 0.924 3 D HN 0.676 nan 8.370 nan 0.000 0.515 4 Y N 0.070 120.425 120.300 0.091 0.000 2.200 4 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 4 Y C 2.247 178.232 175.900 0.142 0.000 1.137 4 Y CA 1.331 59.545 58.100 0.190 0.000 1.163 4 Y CB -1.104 37.477 38.460 0.202 0.000 0.988 4 Y HN -0.053 nan 8.280 nan 0.000 0.518 5 S N 1.216 116.384 115.700 -0.888 0.000 2.399 5 S HA -0.221 4.249 4.470 -0.000 0.000 0.231 5 S C 1.682 176.150 174.600 -0.221 0.000 1.022 5 S CA 1.170 59.002 58.200 -0.613 0.000 0.983 5 S CB -0.414 62.360 63.200 -0.710 0.000 0.803 5 S HN 0.698 nan 8.310 nan 0.000 0.480 6 R N 1.068 121.449 120.500 -0.199 0.000 2.195 6 R HA 0.355 4.695 4.340 -0.000 0.000 0.197 6 R C 1.048 177.250 176.300 -0.164 0.000 0.990 6 R CA 0.015 56.033 56.100 -0.138 0.000 1.048 6 R CB -0.925 29.304 30.300 -0.118 0.000 0.997 6 R HN 0.506 nan 8.270 nan 0.000 0.502 7 Q N 1.511 121.177 119.800 -0.223 0.000 2.369 7 Q HA -0.014 4.326 4.340 -0.000 0.000 0.295 7 Q C -0.832 174.801 176.000 -0.611 0.000 1.075 7 Q CA 0.456 56.023 55.803 -0.392 0.000 0.941 7 Q CB 0.423 28.889 28.738 -0.452 0.000 1.260 7 Q HN 0.402 nan 8.270 nan 0.000 0.417 8 N N 2.520 120.904 118.700 -0.527 0.000 2.400 8 N HA 0.335 5.075 4.740 -0.000 0.000 0.288 8 N C -1.627 173.620 175.510 -0.439 0.000 1.024 8 N CA -0.554 52.259 53.050 -0.394 0.000 0.894 8 N CB 0.661 39.055 38.487 -0.155 0.000 1.173 8 N HN 0.382 nan 8.380 nan 0.000 0.487 9 F N 2.185 122.159 119.950 0.039 0.000 2.332 9 F HA 0.268 4.795 4.527 -0.000 0.000 0.368 9 F C 0.630 176.456 175.800 0.044 0.000 1.110 9 F CA -0.883 57.145 58.000 0.047 0.000 1.087 9 F CB 1.185 40.212 39.000 0.045 0.000 1.235 9 F HN 0.296 nan 8.300 nan 0.000 0.470 10 Q N 1.652 121.577 119.800 0.209 0.000 2.369 10 Q HA -0.066 4.274 4.340 -0.000 0.000 0.295 10 Q C -0.215 175.862 176.000 0.128 0.000 1.075 10 Q CA 0.176 56.070 55.803 0.152 0.000 0.941 10 Q CB 0.521 29.381 28.738 0.204 0.000 1.260 10 Q HN 0.434 nan 8.270 nan 0.000 0.417 11 D N 1.800 122.212 120.400 0.020 0.000 2.338 11 D HA 0.006 4.646 4.640 -0.000 0.000 0.255 11 D C 0.143 176.379 176.300 -0.107 0.000 1.237 11 D CA -0.122 53.862 54.000 -0.028 0.000 0.883 11 D CB 0.930 41.695 40.800 -0.058 0.000 1.087 11 D HN 0.351 nan 8.370 nan 0.000 0.485 12 L N 4.398 125.620 121.223 -0.003 0.000 2.465 12 L HA -0.029 4.310 4.340 -0.000 0.000 0.224 12 L C 1.908 178.766 176.870 -0.020 0.000 1.145 12 L CA 0.592 55.480 54.840 0.081 0.000 0.834 12 L CB -0.688 41.461 42.059 0.150 0.000 0.944 12 L HN 0.422 nan 8.230 nan 0.000 0.451 13 N N -0.528 118.122 118.700 -0.082 0.000 2.364 13 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 13 N C 1.719 177.137 175.510 -0.153 0.000 1.022 13 N CA 0.830 53.828 53.050 -0.087 0.000 0.883 13 N CB -0.084 38.362 38.487 -0.068 0.000 0.965 13 N HN 0.261 nan 8.380 nan 0.000 0.438 14 L N -0.355 120.672 121.223 -0.326 0.000 2.353 14 L HA -0.048 4.292 4.340 -0.000 0.000 0.220 14 L C 1.191 177.836 176.870 -0.375 0.000 1.133 14 L CA 1.162 55.751 54.840 -0.418 0.000 0.798 14 L CB -0.372 41.316 42.059 -0.618 0.000 0.922 14 L HN 0.117 nan 8.230 nan 0.000 0.445 15 F N -1.788 118.160 119.950 -0.002 0.000 2.695 15 F HA 0.203 4.730 4.527 -0.000 0.000 0.303 15 F C 1.312 177.076 175.800 -0.060 0.000 1.091 15 F CA -0.604 57.385 58.000 -0.018 0.000 1.300 15 F CB -0.012 38.976 39.000 -0.020 0.000 1.071 15 F HN -0.200 nan 8.300 nan 0.000 0.578 16 R N 1.197 121.728 120.500 0.052 0.000 2.473 16 R HA 0.194 4.534 4.340 -0.000 0.000 0.315 16 R C 1.224 177.529 176.300 0.008 0.000 0.972 16 R CA 1.175 57.276 56.100 -0.000 0.000 1.047 16 R CB -0.111 30.170 30.300 -0.030 0.000 0.932 16 R HN 0.508 nan 8.270 nan 0.000 0.411 17 G N 3.225 112.051 108.800 0.043 0.000 2.199 17 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.254 17 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.254 17 G C 0.402 175.412 174.900 0.183 0.000 0.982 17 G CA 0.424 45.592 45.100 0.114 0.000 0.632 17 G HN 0.574 nan 8.290 nan 0.000 0.529 18 L N -0.757 120.549 121.223 0.140 0.000 2.588 18 L HA 0.631 4.971 4.340 -0.000 0.000 0.194 18 L C 1.531 178.554 176.870 0.255 0.000 1.070 18 L CA 0.682 55.495 54.840 -0.044 0.000 0.852 18 L CB 0.136 41.925 42.059 -0.451 0.000 1.199 18 L HN 1.315 nan 8.230 nan 0.000 0.486 19 G N 0.479 109.428 108.800 0.248 0.000 2.434 19 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.671 19 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.671 19 G C -0.249 174.701 174.900 0.083 0.000 1.280 19 G CA -0.205 45.014 45.100 0.197 0.000 0.975 19 G HN 0.151 nan 8.290 nan 0.000 0.510 20 E N -0.567 119.541 120.200 -0.154 0.000 2.340 20 E HA 0.158 4.507 4.350 -0.000 0.000 0.194 20 E C -0.046 176.486 176.600 -0.113 0.000 0.996 20 E CA 0.458 56.544 56.400 -0.524 0.000 0.869 20 E CB 0.536 29.888 29.700 -0.581 0.000 0.835 20 E HN 0.346 nan 8.360 nan 0.000 0.493 21 D N -0.341 120.104 120.400 0.074 0.000 2.788 21 D HA 0.106 4.746 4.640 -0.000 0.000 0.247 21 D C -1.946 174.484 176.300 0.216 0.000 1.236 21 D CA -2.245 51.836 54.000 0.134 0.000 0.898 21 D CB 1.870 42.731 40.800 0.103 0.000 1.401 21 D HN -0.235 nan 8.370 nan 0.000 0.549 22 P HA 0.021 nan 4.420 nan 0.000 0.219 22 P C 0.333 177.634 177.300 0.002 0.000 1.150 22 P CA 0.275 63.323 63.100 -0.086 0.000 0.814 22 P CB 0.201 31.652 31.700 -0.415 0.000 0.787 23 A N -0.092 122.750 122.820 0.036 0.000 2.425 23 A HA 0.155 4.475 4.320 -0.000 0.000 0.242 23 A C -0.441 177.167 177.584 0.040 0.000 1.077 23 A CA -0.223 51.828 52.037 0.023 0.000 0.781 23 A CB -0.556 18.447 19.000 0.005 0.000 1.020 23 A HN 0.172 nan 8.150 nan 0.000 0.494 24 Y N 1.113 121.306 120.300 -0.178 0.000 2.313 24 Y HA 0.511 5.061 4.550 -0.000 0.000 0.332 24 Y C -0.375 175.268 175.900 -0.429 0.000 1.071 24 Y CA -0.027 57.972 58.100 -0.169 0.000 1.169 24 Y CB 0.665 39.057 38.460 -0.113 0.000 1.192 24 Y HN 0.732 nan 8.280 nan 0.000 0.487 25 H N 6.149 124.757 119.070 -0.770 0.000 2.609 25 H HA 0.370 4.926 4.556 -0.000 0.000 0.344 25 H C -2.387 172.324 175.328 -1.027 0.000 1.040 25 H CA -2.006 53.600 56.048 -0.736 0.000 1.216 25 H CB 1.183 30.744 29.762 -0.334 0.000 1.529 25 H HN 0.544 nan 8.280 nan 0.000 0.519 26 P HA 0.049 nan 4.420 nan 0.000 0.267 26 P C -2.409 174.696 177.300 -0.324 0.000 1.200 26 P CA -1.124 61.709 63.100 -0.444 0.000 0.772 26 P CB -0.024 31.583 31.700 -0.155 0.000 0.855 27 P HA 0.037 nan 4.420 nan 0.000 0.266 27 P C -0.602 176.524 177.300 -0.290 0.000 1.193 27 P CA 0.364 63.156 63.100 -0.513 0.000 0.770 27 P CB 0.258 31.226 31.700 -1.220 0.000 0.836 28 V N 3.383 123.191 119.914 -0.177 0.000 2.656 28 V HA 0.244 4.364 4.120 -0.000 0.000 0.307 28 V C -0.048 176.066 176.094 0.033 0.000 1.051 28 V CA -0.886 61.380 62.300 -0.057 0.000 0.893 28 V CB 2.005 33.797 31.823 -0.050 0.000 0.999 28 V HN 0.319 nan 8.190 nan 0.000 0.426 29 L N 3.101 124.362 121.223 0.064 0.000 2.371 29 L HA 0.490 4.830 4.340 -0.000 0.000 0.272 29 L C 1.126 178.037 176.870 0.068 0.000 1.124 29 L CA 0.956 55.857 54.840 0.101 0.000 0.816 29 L CB 1.261 43.384 42.059 0.106 0.000 1.129 29 L HN 0.833 nan 8.230 nan 0.000 0.448 30 T N -0.229 114.367 114.554 0.069 0.000 3.019 30 T HA 0.060 4.410 4.350 -0.000 0.000 0.247 30 T C 0.542 175.269 174.700 0.046 0.000 0.992 30 T CA 0.455 62.584 62.100 0.047 0.000 1.036 30 T CB 0.364 69.257 68.868 0.042 0.000 1.063 30 T HN 0.753 nan 8.240 nan 0.000 0.476 31 D N 1.049 121.483 120.400 0.056 0.000 2.563 31 D HA 0.160 4.800 4.640 -0.000 0.000 0.237 31 D C 0.091 176.449 176.300 0.096 0.000 1.282 31 D CA -0.367 53.668 54.000 0.058 0.000 0.816 31 D CB 0.644 41.468 40.800 0.039 0.000 1.066 31 D HN 0.263 nan 8.370 nan 0.000 0.501 32 R N -0.117 120.455 120.500 0.121 0.000 2.716 32 R HA 0.588 4.928 4.340 -0.000 0.000 0.271 32 R C -2.943 173.459 176.300 0.169 0.000 1.028 32 R CA -1.374 54.848 56.100 0.204 0.000 0.883 32 R CB -0.953 29.546 30.300 0.331 0.000 1.250 32 R HN -0.234 nan 8.270 nan 0.000 0.465 33 P HA 0.226 nan 4.420 nan 0.000 0.275 33 P C -0.308 177.096 177.300 0.172 0.000 1.228 33 P CA -0.592 62.577 63.100 0.115 0.000 0.786 33 P CB 1.220 32.937 31.700 0.028 0.000 0.927 34 R N 0.839 121.411 120.500 0.121 0.000 2.115 34 R HA -0.036 4.304 4.340 -0.000 0.000 0.230 34 R C -0.165 176.224 176.300 0.148 0.000 1.111 34 R CA 1.009 57.185 56.100 0.127 0.000 0.976 34 R CB 0.127 30.479 30.300 0.088 0.000 0.870 34 R HN 0.528 nan 8.270 nan 0.000 0.445 35 D N 0.185 120.660 120.400 0.126 0.000 2.443 35 D HA 0.009 4.649 4.640 -0.000 0.000 0.221 35 D C -0.969 175.422 176.300 0.153 0.000 1.097 35 D CA -0.156 53.923 54.000 0.131 0.000 0.865 35 D CB 0.484 41.327 40.800 0.072 0.000 1.034 35 D HN 0.210 nan 8.370 nan 0.000 0.511 36 W N 4.124 125.450 121.300 0.043 0.000 2.287 36 W HA 0.216 4.876 4.660 -0.000 0.000 0.313 36 W C -2.238 174.321 176.519 0.066 0.000 1.267 36 W CA -1.707 55.664 57.345 0.043 0.000 1.201 36 W CB 1.062 30.541 29.460 0.032 0.000 1.196 36 W HN 0.166 nan 8.180 nan 0.000 0.536 37 P HA 0.024 nan 4.420 nan 0.000 0.276 37 P C 0.564 177.973 177.300 0.181 0.000 1.235 37 P CA -0.214 62.857 63.100 -0.048 0.000 0.772 37 P CB 0.950 32.538 31.700 -0.188 0.000 0.871 38 L N 2.406 123.746 121.223 0.196 0.000 2.291 38 L HA -0.114 4.226 4.340 -0.000 0.000 0.214 38 L C 1.887 178.900 176.870 0.239 0.000 1.120 38 L CA 1.625 56.624 54.840 0.264 0.000 0.799 38 L CB -1.066 41.079 42.059 0.143 0.000 0.925 38 L HN 0.486 nan 8.230 nan 0.000 0.446 39 D N -0.680 119.810 120.400 0.149 0.000 2.310 39 D HA -0.192 4.448 4.640 -0.000 0.000 0.212 39 D C 1.196 177.599 176.300 0.171 0.000 0.965 39 D CA 0.701 54.776 54.000 0.125 0.000 0.879 39 D CB -0.082 40.756 40.800 0.062 0.000 0.921 39 D HN 0.310 nan 8.370 nan 0.000 0.510 40 R N -0.533 120.102 120.500 0.226 0.000 2.696 40 R HA 0.110 4.450 4.340 -0.000 0.000 0.355 40 R C 0.727 177.353 176.300 0.544 0.000 1.138 40 R CA -0.503 55.783 56.100 0.311 0.000 1.059 40 R CB -0.424 30.002 30.300 0.210 0.000 1.380 40 R HN 0.219 nan 8.270 nan 0.000 0.578 41 W N 1.556 123.019 121.300 0.272 0.000 2.358 41 W HA -0.212 4.448 4.660 -0.000 0.000 0.303 41 W C 1.853 178.421 176.519 0.083 0.000 1.208 41 W CA 2.083 59.557 57.345 0.216 0.000 1.274 41 W CB 0.021 29.556 29.460 0.124 0.000 1.138 41 W HN 0.186 nan 8.180 nan 0.000 0.515 42 A N 0.310 123.245 122.820 0.192 0.000 2.024 42 A HA -0.214 4.105 4.320 -0.000 0.000 0.220 42 A C 1.686 179.161 177.584 -0.182 0.000 1.164 42 A CA 1.827 53.798 52.037 -0.109 0.000 0.643 42 A CB -0.730 18.363 19.000 0.154 0.000 0.806 42 A HN 0.565 nan 8.150 nan 0.000 0.451 43 E N -0.060 120.129 120.200 -0.018 0.000 2.489 43 E HA 0.284 4.633 4.350 -0.000 0.000 0.193 43 E C 0.641 177.139 176.600 -0.170 0.000 1.057 43 E CA 0.011 56.422 56.400 0.018 0.000 0.866 43 E CB -0.037 29.795 29.700 0.220 0.000 0.916 43 E HN 0.601 nan 8.360 nan 0.000 0.500 44 A N 3.296 125.740 122.820 -0.627 0.000 2.425 44 A HA 0.230 4.550 4.320 -0.000 0.000 0.249 44 A C -2.013 175.067 177.584 -0.840 0.000 1.084 44 A CA -1.235 49.942 52.037 -1.433 0.000 0.781 44 A CB -0.119 17.826 19.000 -1.758 0.000 1.019 44 A HN -0.057 nan 8.150 nan 0.000 0.490 45 P HA 0.168 nan 4.420 nan 0.000 0.269 45 P C -0.027 177.044 177.300 -0.382 0.000 1.215 45 P CA -0.119 62.733 63.100 -0.413 0.000 0.780 45 P CB 0.603 32.127 31.700 -0.294 0.000 0.898 46 R N 0.519 120.854 120.500 -0.275 0.000 2.365 46 R HA 0.089 4.429 4.340 -0.000 0.000 0.223 46 R C 0.656 176.846 176.300 -0.184 0.000 0.899 46 R CA 0.091 56.049 56.100 -0.237 0.000 1.059 46 R CB 0.109 30.286 30.300 -0.204 0.000 1.086 46 R HN 0.654 nan 8.270 nan 0.000 0.522 47 D N 0.489 120.784 120.400 -0.174 0.000 2.354 47 D HA -0.048 4.591 4.640 -0.000 0.000 0.247 47 D C 1.253 177.433 176.300 -0.200 0.000 1.138 47 D CA -0.508 53.396 54.000 -0.161 0.000 0.958 47 D CB 1.486 42.205 40.800 -0.134 0.000 1.144 47 D HN -0.237 nan 8.370 nan 0.000 0.458 48 L N 1.648 122.723 121.223 -0.247 0.000 2.013 48 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 48 L C 2.000 178.581 176.870 -0.481 0.000 1.073 48 L CA 2.849 57.441 54.840 -0.413 0.000 0.753 48 L CB -1.192 40.536 42.059 -0.551 0.000 0.890 48 L HN 0.997 nan 8.230 nan 0.000 0.432 49 G N -3.349 105.248 108.800 -0.339 0.000 2.159 49 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.227 49 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.227 49 G C 0.039 174.916 174.900 -0.037 0.000 0.986 49 G CA 0.307 45.312 45.100 -0.158 0.000 0.651 49 G HN 0.735 nan 8.290 nan 0.000 0.523 50 Y N -2.211 118.078 120.300 -0.018 0.000 2.788 50 Y HA 0.781 5.331 4.550 -0.000 0.000 0.335 50 Y C -0.017 175.874 175.900 -0.014 0.000 1.287 50 Y CA -1.155 56.936 58.100 -0.016 0.000 1.068 50 Y CB 0.372 38.821 38.460 -0.017 0.000 1.340 50 Y HN 0.628 nan 8.280 nan 0.000 0.449 51 S N 1.050 116.909 115.700 0.265 0.000 2.531 51 S HA 0.143 4.613 4.470 -0.000 0.000 0.279 51 S C 0.294 175.018 174.600 0.206 0.000 1.305 51 S CA 0.083 58.387 58.200 0.173 0.000 1.058 51 S CB 0.001 63.293 63.200 0.154 0.000 0.899 51 S HN 0.787 nan 8.310 nan 0.000 0.493 52 D N 4.897 125.358 120.400 0.101 0.000 2.336 52 D HA -0.042 4.598 4.640 -0.000 0.000 0.228 52 D C 1.071 177.391 176.300 0.034 0.000 1.120 52 D CA -0.269 53.754 54.000 0.039 0.000 0.839 52 D CB -0.600 40.197 40.800 -0.005 0.000 0.932 52 D HN 0.609 nan 8.370 nan 0.000 0.509 53 F N 2.158 122.098 119.950 -0.017 0.000 2.011 53 F HA -0.198 4.329 4.527 -0.000 0.000 0.296 53 F C 0.819 176.608 175.800 -0.019 0.000 1.144 53 F CA 1.865 59.859 58.000 -0.010 0.000 1.185 53 F CB 0.070 39.068 39.000 -0.004 0.000 0.961 53 F HN 0.076 nan 8.300 nan 0.000 0.485 54 S N 0.060 115.292 115.700 -0.781 0.000 2.488 54 S HA 0.366 4.836 4.470 -0.000 0.000 0.151 54 S C -2.323 172.037 174.600 -0.401 0.000 1.401 54 S CA -0.799 56.977 58.200 -0.706 0.000 1.221 54 S CB 0.900 63.512 63.200 -0.980 0.000 1.407 54 S HN 0.270 nan 8.310 nan 0.000 0.406 55 P HA 0.274 nan 4.420 nan 0.000 0.258 55 P C -0.661 176.483 177.300 -0.260 0.000 1.416 55 P CA -0.204 62.709 63.100 -0.310 0.000 0.927 55 P CB -0.506 31.029 31.700 -0.275 0.000 1.444 56 Y N 1.155 121.465 120.300 0.017 0.000 2.335 56 Y HA 0.409 4.959 4.550 -0.000 0.000 0.323 56 Y C 1.321 177.176 175.900 -0.075 0.000 1.224 56 Y CA -0.687 57.397 58.100 -0.026 0.000 1.241 56 Y CB 1.280 39.691 38.460 -0.083 0.000 1.235 56 Y HN -0.001 nan 8.280 nan 0.000 0.492 57 Q N 1.224 121.032 119.800 0.013 0.000 2.615 57 Q HA 0.465 4.804 4.340 -0.000 0.000 0.298 57 Q C -1.872 174.138 176.000 0.017 0.000 1.023 57 Q CA -1.121 54.562 55.803 -0.201 0.000 0.768 57 Q CB 2.866 31.094 28.738 -0.849 0.000 1.500 57 Q HN 0.805 nan 8.270 nan 0.000 0.441 58 W N 1.648 122.818 121.300 -0.217 0.000 2.835 58 W HA 0.356 5.016 4.660 -0.000 0.000 0.326 58 W C -0.940 175.519 176.519 -0.099 0.000 1.024 58 W CA -0.549 56.738 57.345 -0.097 0.000 1.267 58 W CB 1.062 30.517 29.460 -0.009 0.000 1.267 58 W HN 0.947 nan 8.180 nan 0.000 0.412 59 R N 3.391 123.506 120.500 -0.641 0.000 3.422 59 R HA -0.204 4.136 4.340 -0.000 0.000 0.267 59 R C 0.886 177.020 176.300 -0.276 0.000 1.074 59 R CA 1.326 57.120 56.100 -0.510 0.000 0.718 59 R CB -1.931 28.012 30.300 -0.596 0.000 1.157 59 R HN 1.159 nan 8.270 nan 0.000 0.440 60 G N -0.495 108.131 108.800 -0.290 0.000 2.143 60 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.248 60 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.248 60 G C 0.087 174.901 174.900 -0.143 0.000 0.991 60 G CA 0.463 45.438 45.100 -0.208 0.000 0.689 60 G HN 0.313 nan 8.290 nan 0.000 0.522 61 L N -0.040 121.090 121.223 -0.155 0.000 2.346 61 L HA 0.558 4.898 4.340 -0.000 0.000 0.276 61 L C 1.077 177.911 176.870 -0.061 0.000 1.006 61 L CA -1.218 53.600 54.840 -0.036 0.000 0.817 61 L CB 1.443 43.533 42.059 0.052 0.000 1.272 61 L HN 0.048 nan 8.230 nan 0.000 0.421 62 R N 2.707 123.236 120.500 0.048 0.000 2.585 62 R HA 0.242 4.582 4.340 -0.000 0.000 0.275 62 R C -0.583 175.756 176.300 0.064 0.000 1.018 62 R CA 0.149 56.309 56.100 0.100 0.000 1.072 62 R CB 0.458 30.884 30.300 0.210 0.000 0.953 62 R HN 0.419 nan 8.270 nan 0.000 0.419 63 M N 4.400 124.022 119.600 0.036 0.000 2.125 63 M HA 0.159 4.639 4.480 -0.000 0.000 0.321 63 M C 0.635 176.924 176.300 -0.017 0.000 0.983 63 M CA -0.292 54.989 55.300 -0.032 0.000 0.934 63 M CB 1.840 34.377 32.600 -0.104 0.000 1.542 63 M HN 0.591 nan 8.290 nan 0.000 0.424 64 L N 1.562 122.760 121.223 -0.042 0.000 2.307 64 L HA 0.061 4.401 4.340 -0.000 0.000 0.211 64 L C 0.741 177.556 176.870 -0.091 0.000 1.099 64 L CA 0.638 55.445 54.840 -0.055 0.000 0.816 64 L CB -0.137 41.907 42.059 -0.027 0.000 0.952 64 L HN 0.531 nan 8.230 nan 0.000 0.455 65 K N 2.028 122.322 120.400 -0.176 0.000 2.339 65 K HA 0.119 4.439 4.320 -0.000 0.000 0.286 65 K C -0.568 175.850 176.600 -0.303 0.000 1.050 65 K CA -0.391 55.755 56.287 -0.235 0.000 0.956 65 K CB 0.616 32.898 32.500 -0.363 0.000 0.990 65 K HN 0.063 nan 8.250 nan 0.000 0.475 66 D N 2.763 123.007 120.400 -0.260 0.000 2.423 66 D HA 0.117 4.757 4.640 -0.000 0.000 0.255 66 D C -2.000 173.988 176.300 -0.520 0.000 1.174 66 D CA -2.074 51.652 54.000 -0.457 0.000 1.008 66 D CB 0.400 41.058 40.800 -0.237 0.000 1.101 66 D HN 0.057 nan 8.370 nan 0.000 0.516 67 P HA -0.116 nan 4.420 nan 0.000 0.216 67 P C 0.212 177.364 177.300 -0.248 0.000 1.150 67 P CA 1.340 64.187 63.100 -0.423 0.000 0.837 67 P CB 0.052 31.513 31.700 -0.399 0.000 0.786 68 D N -1.632 118.644 120.400 -0.207 0.000 2.117 68 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 68 D C 1.766 177.995 176.300 -0.119 0.000 0.987 68 D CA 1.473 55.398 54.000 -0.124 0.000 0.829 68 D CB -0.956 39.790 40.800 -0.090 0.000 0.961 68 D HN 0.148 nan 8.370 nan 0.000 0.460 69 T N 0.238 114.702 114.554 -0.149 0.000 2.857 69 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 69 T C 1.837 176.475 174.700 -0.104 0.000 1.048 69 T CA 0.760 62.781 62.100 -0.132 0.000 1.139 69 T CB -0.179 68.626 68.868 -0.105 0.000 0.874 69 T HN 0.170 nan 8.240 nan 0.000 0.455 70 Q N 0.880 120.552 119.800 -0.213 0.000 2.096 70 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 70 Q C 2.722 178.794 176.000 0.119 0.000 0.982 70 Q CA 1.533 57.212 55.803 -0.208 0.000 0.850 70 Q CB -0.366 28.133 28.738 -0.399 0.000 0.901 70 Q HN 0.552 nan 8.270 nan 0.000 0.422 71 A N 0.316 123.144 122.820 0.014 0.000 1.883 71 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 71 A C 2.349 179.969 177.584 0.059 0.000 1.186 71 A CA 1.634 53.691 52.037 0.033 0.000 0.624 71 A CB -0.870 18.112 19.000 -0.030 0.000 0.822 71 A HN 0.232 nan 8.150 nan 0.000 0.444 72 V N -1.658 118.238 119.914 -0.029 0.000 2.343 72 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 72 V C 2.347 178.301 176.094 -0.234 0.000 1.051 72 V CA 2.061 64.267 62.300 -0.157 0.000 1.036 72 V CB -1.015 30.648 31.823 -0.265 0.000 0.654 72 V HN 0.692 nan 8.190 nan 0.000 0.451 73 Y N -0.961 119.348 120.300 0.015 0.000 2.293 73 Y HA -0.198 4.352 4.550 -0.000 0.000 0.291 73 Y C 2.719 178.689 175.900 0.117 0.000 1.137 73 Y CA 1.669 59.830 58.100 0.102 0.000 1.202 73 Y CB -0.233 38.453 38.460 0.377 0.000 0.990 73 Y HN 0.338 nan 8.280 nan 0.000 0.537 74 H N 0.780 119.987 119.070 0.228 0.000 2.321 74 H HA -0.161 4.395 4.556 -0.000 0.000 0.300 74 H C 1.192 176.565 175.328 0.075 0.000 1.087 74 H CA 2.097 58.202 56.048 0.095 0.000 1.319 74 H CB -0.097 29.702 29.762 0.063 0.000 1.379 74 H HN 0.327 nan 8.280 nan 0.000 0.501 75 D N 0.419 120.980 120.400 0.269 0.000 2.117 75 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 75 D C 2.476 178.863 176.300 0.145 0.000 0.982 75 D CA 0.868 55.032 54.000 0.273 0.000 0.828 75 D CB -0.410 40.560 40.800 0.283 0.000 0.967 75 D HN 0.416 nan 8.370 nan 0.000 0.464 76 M N -0.055 119.415 119.600 -0.216 0.000 2.117 76 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 76 M C 1.564 177.824 176.300 -0.067 0.000 1.065 76 M CA 1.077 56.182 55.300 -0.325 0.000 1.114 76 M CB 0.095 32.277 32.600 -0.697 0.000 1.361 76 M HN -0.049 nan 8.290 nan 0.000 0.408 77 L N -0.270 120.945 121.223 -0.014 0.000 2.056 77 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 77 L C 2.243 179.139 176.870 0.043 0.000 1.078 77 L CA 1.847 56.683 54.840 -0.006 0.000 0.749 77 L CB -1.348 40.681 42.059 -0.049 0.000 0.901 77 L HN 0.574 nan 8.230 nan 0.000 0.433 78 W N 0.795 122.018 121.300 -0.129 0.000 2.342 78 W HA -0.254 4.406 4.660 -0.000 0.000 0.297 78 W C 2.326 178.850 176.519 0.009 0.000 1.213 78 W CA 2.019 59.322 57.345 -0.071 0.000 1.251 78 W CB 0.184 29.628 29.460 -0.026 0.000 1.136 78 W HN 0.428 nan 8.180 nan 0.000 0.526 79 E N 0.080 120.351 120.200 0.119 0.000 2.042 79 E HA -0.190 4.160 4.350 -0.000 0.000 0.189 79 E C 2.444 179.057 176.600 0.022 0.000 0.974 79 E CA 0.761 57.204 56.400 0.071 0.000 0.806 79 E CB -0.729 29.109 29.700 0.231 0.000 0.769 79 E HN 0.150 nan 8.360 nan 0.000 0.451 80 L N 0.743 122.006 121.223 0.066 0.000 2.072 80 L HA 0.021 4.361 4.340 -0.000 0.000 0.205 80 L C 0.461 177.334 176.870 0.006 0.000 1.079 80 L CA 1.255 56.141 54.840 0.076 0.000 0.752 80 L CB -0.189 41.946 42.059 0.127 0.000 0.906 80 L HN 0.271 nan 8.230 nan 0.000 0.436 81 R N -0.232 120.246 120.500 -0.036 0.000 3.144 81 R HA -0.102 4.238 4.340 -0.000 0.000 0.255 81 R C -2.279 174.001 176.300 -0.034 0.000 0.949 81 R CA 0.011 56.071 56.100 -0.066 0.000 0.649 81 R CB -1.819 28.412 30.300 -0.115 0.000 1.229 81 R HN 0.360 nan 8.270 nan 0.000 0.440 82 P HA -0.002 nan 4.420 nan 0.000 0.271 82 P C 0.221 177.500 177.300 -0.036 0.000 1.218 82 P CA -0.155 62.931 63.100 -0.023 0.000 0.780 82 P CB 0.716 32.385 31.700 -0.051 0.000 0.901 83 R N 0.601 121.089 120.500 -0.020 0.000 2.140 83 R HA 0.133 4.473 4.340 -0.000 0.000 0.213 83 R C 0.372 176.649 176.300 -0.037 0.000 1.059 83 R CA 1.012 57.102 56.100 -0.016 0.000 1.000 83 R CB -0.248 30.064 30.300 0.019 0.000 0.910 83 R HN 0.515 nan 8.270 nan 0.000 0.455 84 T N 0.810 115.327 114.554 -0.062 0.000 2.921 84 T HA 0.550 4.900 4.350 -0.000 0.000 0.297 84 T C -0.280 174.342 174.700 -0.130 0.000 1.013 84 T CA -0.429 61.623 62.100 -0.081 0.000 0.990 84 T CB 2.239 71.069 68.868 -0.063 0.000 1.023 84 T HN -0.100 nan 8.240 nan 0.000 0.447 85 I N 2.936 123.393 120.570 -0.188 0.000 2.410 85 I HA 0.469 4.639 4.170 -0.000 0.000 0.286 85 I C -0.643 175.297 176.117 -0.295 0.000 1.009 85 I CA -1.028 60.078 61.300 -0.323 0.000 1.111 85 I CB 1.798 39.456 38.000 -0.569 0.000 1.262 85 I HN 0.286 nan 8.210 nan 0.000 0.443 86 V N 5.764 125.503 119.914 -0.293 0.000 2.435 86 V HA 0.385 4.505 4.120 -0.000 0.000 0.290 86 V C -0.039 175.787 176.094 -0.446 0.000 1.030 86 V CA -0.635 61.477 62.300 -0.313 0.000 0.881 86 V CB 1.839 33.476 31.823 -0.310 0.000 0.983 86 V HN 0.581 nan 8.190 nan 0.000 0.445 87 E N 4.050 124.057 120.200 -0.322 0.000 2.145 87 E HA 0.363 4.713 4.350 -0.000 0.000 0.262 87 E C -1.009 175.456 176.600 -0.225 0.000 0.883 87 E CA -0.451 55.794 56.400 -0.258 0.000 0.748 87 E CB 2.068 31.708 29.700 -0.100 0.000 1.140 87 E HN 0.560 nan 8.360 nan 0.000 0.417 88 L N 2.933 123.985 121.223 -0.285 0.000 2.342 88 L HA 0.348 4.688 4.340 -0.000 0.000 0.285 88 L C 0.259 177.090 176.870 -0.064 0.000 1.095 88 L CA 0.306 55.059 54.840 -0.146 0.000 0.843 88 L CB 0.213 42.212 42.059 -0.100 0.000 1.201 88 L HN 0.728 nan 8.230 nan 0.000 0.445 89 G N 3.229 112.018 108.800 -0.017 0.000 3.338 89 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 89 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 89 G C -0.295 174.634 174.900 0.048 0.000 1.053 89 G CA -0.444 44.671 45.100 0.026 0.000 0.852 89 G HN 0.425 nan 8.290 nan 0.000 0.545 90 V N 3.446 123.409 119.914 0.082 0.000 2.854 90 V HA 0.303 4.422 4.120 -0.000 0.000 0.236 90 V C 1.490 177.696 176.094 0.187 0.000 1.157 90 V CA 2.190 64.548 62.300 0.096 0.000 1.187 90 V CB -0.957 30.898 31.823 0.054 0.000 0.949 90 V HN 1.785 nan 8.190 nan 0.000 0.488 91 Y N 2.048 122.373 120.300 0.042 0.000 2.852 91 Y HA -0.486 4.064 4.550 -0.000 0.000 0.469 91 Y C 1.770 177.703 175.900 0.054 0.000 1.168 91 Y CA 2.296 60.430 58.100 0.057 0.000 2.632 91 Y CB -1.521 36.980 38.460 0.070 0.000 1.196 91 Y HN 0.479 nan 8.280 nan 0.000 0.624 92 N N 1.772 120.336 118.700 -0.227 0.000 2.356 92 N HA 0.226 4.966 4.740 -0.000 0.000 0.178 92 N C 1.523 176.999 175.510 -0.056 0.000 1.075 92 N CA 1.520 54.413 53.050 -0.262 0.000 0.889 92 N CB 0.833 39.156 38.487 -0.275 0.000 0.999 92 N HN 1.576 nan 8.380 nan 0.000 0.464 93 G N -0.490 108.325 108.800 0.024 0.000 2.157 93 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.239 93 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.239 93 G C 0.983 175.921 174.900 0.063 0.000 0.982 93 G CA 0.418 45.544 45.100 0.043 0.000 0.650 93 G HN 0.641 nan 8.290 nan 0.000 0.527 94 G N 1.169 110.008 108.800 0.066 0.000 2.440 94 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.218 94 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.218 94 G C 2.163 177.079 174.900 0.026 0.000 1.154 94 G CA 2.341 47.486 45.100 0.074 0.000 0.767 94 G HN 1.608 nan 8.290 nan 0.000 0.552 95 S N 0.440 116.121 115.700 -0.032 0.000 2.383 95 S HA -0.025 4.445 4.470 -0.000 0.000 0.227 95 S C 2.237 176.860 174.600 0.039 0.000 1.026 95 S CA 1.102 59.222 58.200 -0.134 0.000 0.981 95 S CB -0.294 62.834 63.200 -0.119 0.000 0.818 95 S HN 0.084 nan 8.310 nan 0.000 0.472 96 L N 2.421 123.721 121.223 0.128 0.000 1.994 96 L HA 0.112 4.452 4.340 -0.000 0.000 0.208 96 L C 3.070 180.024 176.870 0.141 0.000 1.071 96 L CA 1.608 56.550 54.840 0.171 0.000 0.745 96 L CB -1.648 40.468 42.059 0.095 0.000 0.892 96 L HN 0.432 nan 8.230 nan 0.000 0.431 97 A N -1.769 121.127 122.820 0.126 0.000 1.940 97 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 97 A C 2.205 179.867 177.584 0.130 0.000 1.176 97 A CA 1.739 53.874 52.037 0.163 0.000 0.631 97 A CB -1.212 17.935 19.000 0.246 0.000 0.814 97 A HN 0.621 nan 8.150 nan 0.000 0.446 98 W N -0.536 120.592 121.300 -0.286 0.000 2.407 98 W HA -0.087 4.572 4.660 -0.000 0.000 0.305 98 W C 1.811 178.028 176.519 -0.502 0.000 1.196 98 W CA 1.660 58.535 57.345 -0.784 0.000 1.311 98 W CB -0.474 28.336 29.460 -1.083 0.000 1.135 98 W HN 0.292 nan 8.180 nan 0.000 0.514 99 F N 0.596 120.438 119.950 -0.181 0.000 2.126 99 F HA -0.266 4.260 4.527 -0.000 0.000 0.299 99 F C 2.852 178.469 175.800 -0.304 0.000 1.096 99 F CA 1.699 59.507 58.000 -0.319 0.000 1.255 99 F CB -0.589 38.319 39.000 -0.153 0.000 0.997 99 F HN -0.200 nan 8.300 nan 0.000 0.479 100 R N 0.946 121.456 120.500 0.016 0.000 2.075 100 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 100 R C 1.514 177.780 176.300 -0.058 0.000 1.126 100 R CA 1.944 58.037 56.100 -0.012 0.000 0.963 100 R CB -0.746 29.569 30.300 0.026 0.000 0.858 100 R HN 0.200 nan 8.270 nan 0.000 0.435 101 D N 0.656 121.015 120.400 -0.069 0.000 2.144 101 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 101 D C 1.902 178.119 176.300 -0.137 0.000 0.978 101 D CA 0.672 54.665 54.000 -0.011 0.000 0.833 101 D CB -0.075 40.867 40.800 0.238 0.000 0.961 101 D HN 0.127 nan 8.370 nan 0.000 0.470 102 L N 0.841 121.829 121.223 -0.391 0.000 2.072 102 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 102 L C 2.572 179.300 176.870 -0.236 0.000 1.079 102 L CA 1.524 56.103 54.840 -0.435 0.000 0.752 102 L CB -1.060 40.490 42.059 -0.847 0.000 0.906 102 L HN 0.120 nan 8.230 nan 0.000 0.436 103 T N -3.267 111.174 114.554 -0.189 0.000 2.788 103 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 103 T C 2.006 176.671 174.700 -0.057 0.000 1.044 103 T CA 1.304 63.343 62.100 -0.103 0.000 1.139 103 T CB -0.322 68.495 68.868 -0.084 0.000 0.867 103 T HN 0.198 nan 8.240 nan 0.000 0.454 104 K N 0.245 120.615 120.400 -0.049 0.000 2.002 104 K HA -0.022 4.298 4.320 -0.000 0.000 0.209 104 K C 2.292 178.890 176.600 -0.004 0.000 1.048 104 K CA 1.136 57.412 56.287 -0.018 0.000 0.930 104 K CB -0.254 32.242 32.500 -0.006 0.000 0.714 104 K HN 0.218 nan 8.250 nan 0.000 0.438 105 I N 1.227 121.792 120.570 -0.008 0.000 2.361 105 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 105 I C 2.087 178.230 176.117 0.042 0.000 1.133 105 I CA 1.435 62.744 61.300 0.015 0.000 1.413 105 I CB -0.415 37.591 38.000 0.011 0.000 1.073 105 I HN 0.342 nan 8.210 nan 0.000 0.424 106 M N -0.710 118.914 119.600 0.040 0.000 2.562 106 M HA 0.034 4.514 4.480 -0.000 0.000 0.257 106 M C 1.389 177.746 176.300 0.095 0.000 1.099 106 M CA 0.909 56.290 55.300 0.134 0.000 1.099 106 M CB -0.023 32.654 32.600 0.129 0.000 1.427 106 M HN 0.411 nan 8.290 nan 0.000 0.489 107 G N 1.580 110.402 108.800 0.038 0.000 2.143 107 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.249 107 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.249 107 G C 0.032 174.925 174.900 -0.013 0.000 0.981 107 G CA -0.274 44.835 45.100 0.015 0.000 0.665 107 G HN 0.452 nan 8.290 nan 0.000 0.528 108 I N 0.900 121.457 120.570 -0.022 0.000 2.396 108 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 108 I C 0.176 176.275 176.117 -0.031 0.000 0.999 108 I CA -0.636 60.641 61.300 -0.038 0.000 1.310 108 I CB 1.320 39.289 38.000 -0.052 0.000 1.404 108 I HN 0.092 nan 8.210 nan 0.000 0.496 109 D N 6.260 126.643 120.400 -0.027 0.000 2.441 109 D HA 0.220 4.860 4.640 -0.000 0.000 0.221 109 D C -1.231 175.055 176.300 -0.023 0.000 1.156 109 D CA -0.091 53.897 54.000 -0.020 0.000 0.896 109 D CB 0.620 41.413 40.800 -0.012 0.000 1.028 109 D HN 0.497 nan 8.370 nan 0.000 0.509 110 C N 5.242 124.524 119.300 -0.029 0.000 2.431 110 C HA 0.427 4.887 4.460 -0.000 0.000 0.321 110 C C -0.947 174.020 174.990 -0.038 0.000 1.202 110 C CA -0.704 58.289 59.018 -0.041 0.000 1.398 110 C CB 0.998 28.701 27.740 -0.062 0.000 2.047 110 C HN 0.526 nan 8.230 nan 0.000 0.465 111 Q N 3.886 123.665 119.800 -0.036 0.000 2.267 111 Q HA 0.458 4.797 4.340 -0.000 0.000 0.255 111 Q C -0.423 175.542 176.000 -0.057 0.000 0.923 111 Q CA -0.124 55.659 55.803 -0.033 0.000 0.925 111 Q CB 1.639 30.368 28.738 -0.015 0.000 1.195 111 Q HN 0.650 nan 8.270 nan 0.000 0.417 112 V N 4.355 124.237 119.914 -0.053 0.000 2.435 112 V HA 0.523 4.643 4.120 -0.000 0.000 0.290 112 V C 0.182 176.241 176.094 -0.058 0.000 1.030 112 V CA -0.600 61.656 62.300 -0.072 0.000 0.881 112 V CB 1.325 33.130 31.823 -0.030 0.000 0.983 112 V HN 0.602 nan 8.190 nan 0.000 0.445 113 I N 3.221 123.746 120.570 -0.075 0.000 2.465 113 I HA 0.714 4.884 4.170 -0.000 0.000 0.291 113 I C 0.498 176.578 176.117 -0.063 0.000 1.014 113 I CA -0.322 60.948 61.300 -0.051 0.000 1.093 113 I CB 2.194 40.193 38.000 -0.002 0.000 1.267 113 I HN 0.740 nan 8.210 nan 0.000 0.431 114 G N 6.705 115.481 108.800 -0.041 0.000 2.478 114 G HA2 0.775 4.735 3.960 -0.000 0.000 0.317 114 G HA3 0.775 4.735 3.960 -0.000 0.000 0.317 114 G C -0.983 173.906 174.900 -0.017 0.000 1.259 114 G CA -0.376 44.703 45.100 -0.035 0.000 0.933 114 G HN 0.452 nan 8.290 nan 0.000 0.478 115 I N 1.975 122.525 120.570 -0.034 0.000 2.406 115 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 115 I C -1.120 174.979 176.117 -0.029 0.000 0.999 115 I CA -0.582 60.695 61.300 -0.039 0.000 1.124 115 I CB 2.336 40.271 38.000 -0.107 0.000 1.289 115 I HN 0.281 nan 8.210 nan 0.000 0.441 116 D N 3.343 123.733 120.400 -0.017 0.000 2.837 116 D HA 0.229 4.869 4.640 -0.000 0.000 0.220 116 D C 0.533 176.834 176.300 0.002 0.000 1.236 116 D CA -0.670 53.333 54.000 0.005 0.000 0.838 116 D CB 2.148 42.968 40.800 0.032 0.000 1.647 116 D HN 0.447 nan 8.370 nan 0.000 0.486 117 R N 1.705 122.212 120.500 0.012 0.000 2.140 117 R HA -0.174 4.166 4.340 -0.000 0.000 0.250 117 R C -0.162 176.151 176.300 0.022 0.000 1.150 117 R CA 1.846 57.955 56.100 0.015 0.000 0.966 117 R CB 0.021 30.339 30.300 0.030 0.000 0.869 117 R HN 0.347 nan 8.270 nan 0.000 0.445 118 D N -1.401 119.020 120.400 0.035 0.000 2.686 118 D HA 0.181 4.821 4.640 -0.000 0.000 0.249 118 D C -0.448 175.876 176.300 0.039 0.000 1.260 118 D CA -0.454 53.569 54.000 0.038 0.000 0.910 118 D CB 1.417 42.247 40.800 0.051 0.000 1.323 118 D HN 0.182 nan 8.370 nan 0.000 0.561 119 L N 2.704 123.941 121.223 0.024 0.000 2.769 119 L HA 0.152 4.492 4.340 -0.000 0.000 0.240 119 L C 1.993 178.865 176.870 0.003 0.000 1.163 119 L CA -0.006 54.843 54.840 0.014 0.000 0.962 119 L CB 0.112 42.175 42.059 0.007 0.000 1.258 119 L HN 0.385 nan 8.230 nan 0.000 0.513 120 S N -0.010 115.695 115.700 0.009 0.000 2.423 120 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 120 S C 1.931 176.520 174.600 -0.018 0.000 1.014 120 S CA 0.657 58.858 58.200 0.002 0.000 0.965 120 S CB -0.154 63.056 63.200 0.016 0.000 0.785 120 S HN 0.394 nan 8.310 nan 0.000 0.495 121 R N 0.171 120.648 120.500 -0.038 0.000 2.299 121 R HA 0.312 4.652 4.340 -0.000 0.000 0.197 121 R C 0.791 176.992 176.300 -0.166 0.000 0.971 121 R CA 0.036 56.063 56.100 -0.121 0.000 1.030 121 R CB -1.038 29.139 30.300 -0.205 0.000 0.932 121 R HN 0.446 nan 8.270 nan 0.000 0.477 122 C N 1.569 120.813 119.300 -0.093 0.000 2.611 122 C HA -0.006 4.454 4.460 -0.000 0.000 0.416 122 C C 1.128 176.081 174.990 -0.061 0.000 1.366 122 C CA 0.133 59.108 59.018 -0.071 0.000 1.761 122 C CB 0.153 27.874 27.740 -0.032 0.000 2.619 122 C HN 0.510 nan 8.230 nan 0.000 0.606 123 Q N 3.572 123.340 119.800 -0.053 0.000 2.189 123 Q HA 0.301 4.641 4.340 -0.000 0.000 0.223 123 Q C 0.167 176.159 176.000 -0.012 0.000 0.828 123 Q CA 0.210 55.992 55.803 -0.035 0.000 0.967 123 Q CB 0.157 28.873 28.738 -0.038 0.000 1.139 123 Q HN 0.799 nan 8.270 nan 0.000 0.497 124 I N 4.194 124.763 120.570 -0.002 0.000 2.581 124 I HA 0.020 4.190 4.170 -0.000 0.000 0.285 124 I C -1.917 174.201 176.117 0.003 0.000 1.129 124 I CA -1.410 59.897 61.300 0.012 0.000 1.397 124 I CB 0.216 38.229 38.000 0.022 0.000 1.399 124 I HN -0.189 nan 8.210 nan 0.000 0.537 125 P HA -0.006 nan 4.420 nan 0.000 0.266 125 P C 0.459 177.758 177.300 -0.001 0.000 1.195 125 P CA -0.076 63.023 63.100 -0.002 0.000 0.768 125 P CB 0.863 32.561 31.700 -0.004 0.000 0.838 126 A N 2.763 125.580 122.820 -0.004 0.000 2.024 126 A HA -0.181 4.138 4.320 -0.000 0.000 0.220 126 A C 1.990 179.572 177.584 -0.004 0.000 1.164 126 A CA 2.085 54.119 52.037 -0.005 0.000 0.643 126 A CB -1.340 17.656 19.000 -0.006 0.000 0.806 126 A HN 0.609 nan 8.150 nan 0.000 0.451 127 S N -1.215 114.484 115.700 -0.003 0.000 2.527 127 S HA -0.024 4.446 4.470 -0.000 0.000 0.222 127 S C 0.820 175.421 174.600 0.001 0.000 0.985 127 S CA 0.945 59.144 58.200 -0.002 0.000 0.921 127 S CB -0.148 63.050 63.200 -0.003 0.000 0.772 127 S HN 0.445 nan 8.310 nan 0.000 0.529 128 D N 0.231 120.633 120.400 0.004 0.000 2.738 128 D HA 0.338 4.978 4.640 -0.000 0.000 0.246 128 D C 0.380 176.690 176.300 0.017 0.000 1.270 128 D CA -0.116 53.891 54.000 0.012 0.000 0.833 128 D CB 0.094 40.903 40.800 0.015 0.000 1.040 128 D HN 0.225 nan 8.370 nan 0.000 0.487 129 M N 0.345 119.950 119.600 0.008 0.000 2.484 129 M HA 0.253 4.733 4.480 -0.000 0.000 0.307 129 M C -0.056 176.244 176.300 0.000 0.000 1.149 129 M CA -0.175 55.128 55.300 0.005 0.000 0.972 129 M CB 0.174 32.771 32.600 -0.005 0.000 1.400 129 M HN -0.064 nan 8.290 nan 0.000 0.508 130 E N 1.245 121.448 120.200 0.004 0.000 2.351 130 E HA -0.002 4.348 4.350 -0.000 0.000 0.266 130 E C -0.136 176.463 176.600 -0.001 0.000 1.031 130 E CA 0.211 56.611 56.400 0.001 0.000 0.911 130 E CB 0.185 29.887 29.700 0.003 0.000 0.986 130 E HN 0.363 nan 8.360 nan 0.000 0.446 131 N N 2.953 121.648 118.700 -0.008 0.000 2.776 131 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 131 N C -1.127 174.374 175.510 -0.016 0.000 1.111 131 N CA 1.043 54.086 53.050 -0.012 0.000 0.711 131 N CB -1.266 37.215 38.487 -0.010 0.000 1.065 131 N HN 0.482 nan 8.380 nan 0.000 0.556 132 I N 0.484 121.042 120.570 -0.019 0.000 2.478 132 I HA 0.224 4.394 4.170 -0.000 0.000 0.287 132 I C -0.264 175.821 176.117 -0.053 0.000 1.042 132 I CA -0.373 60.911 61.300 -0.026 0.000 1.067 132 I CB 2.160 40.157 38.000 -0.005 0.000 1.233 132 I HN -0.184 nan 8.210 nan 0.000 0.431 133 T N 6.398 120.901 114.554 -0.084 0.000 2.786 133 T HA 0.470 4.820 4.350 -0.000 0.000 0.283 133 T C -0.351 174.243 174.700 -0.178 0.000 0.992 133 T CA -0.615 61.390 62.100 -0.159 0.000 0.954 133 T CB 1.256 69.985 68.868 -0.232 0.000 0.934 133 T HN 0.068 nan 8.240 nan 0.000 0.440 134 L N 3.640 124.772 121.223 -0.153 0.000 2.331 134 L HA 0.405 4.745 4.340 -0.000 0.000 0.278 134 L C 0.317 177.090 176.870 -0.162 0.000 1.106 134 L CA -0.120 54.654 54.840 -0.110 0.000 0.824 134 L CB -0.260 41.767 42.059 -0.054 0.000 1.142 134 L HN 0.709 nan 8.230 nan 0.000 0.443 135 H N 1.088 120.137 119.070 -0.036 0.000 2.529 135 H HA 0.325 4.881 4.556 -0.000 0.000 0.348 135 H C -0.440 174.853 175.328 -0.059 0.000 1.079 135 H CA -0.770 55.251 56.048 -0.045 0.000 1.198 135 H CB 2.044 31.769 29.762 -0.061 0.000 1.521 135 H HN 0.485 nan 8.280 nan 0.000 0.514 136 Q N 1.885 121.746 119.800 0.102 0.000 2.332 136 Q HA 0.467 4.807 4.340 -0.000 0.000 0.263 136 Q C -0.254 175.725 176.000 -0.036 0.000 0.979 136 Q CA 0.245 56.062 55.803 0.024 0.000 0.885 136 Q CB 0.941 29.694 28.738 0.024 0.000 1.218 136 Q HN 0.867 nan 8.270 nan 0.000 0.405 137 G N 1.930 110.689 108.800 -0.067 0.000 2.554 137 G HA2 0.503 4.463 3.960 -0.000 0.000 0.306 137 G HA3 0.503 4.463 3.960 -0.000 0.000 0.306 137 G C -1.836 173.001 174.900 -0.104 0.000 1.320 137 G CA -0.479 44.534 45.100 -0.144 0.000 0.800 137 G HN 0.662 nan 8.290 nan 0.000 0.481 138 D N -2.579 117.740 120.400 -0.136 0.000 2.745 138 D HA 0.365 5.005 4.640 -0.000 0.000 0.221 138 D C 0.511 176.811 176.300 0.001 0.000 1.237 138 D CA -0.357 53.616 54.000 -0.045 0.000 0.781 138 D CB 1.123 41.910 40.800 -0.022 0.000 1.575 138 D HN 0.398 nan 8.370 nan 0.000 0.482 139 C N 0.849 120.208 119.300 0.098 0.000 2.533 139 C HA 0.053 4.513 4.460 -0.000 0.000 0.272 139 C C 2.457 177.550 174.990 0.172 0.000 1.371 139 C CA 0.717 59.870 59.018 0.225 0.000 1.758 139 C CB -1.121 26.754 27.740 0.225 0.000 1.972 139 C HN 0.711 nan 8.230 nan 0.000 0.522 140 S N 0.481 116.243 115.700 0.102 0.000 2.481 140 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 140 S C 0.037 174.666 174.600 0.049 0.000 0.996 140 S CA 0.842 59.086 58.200 0.072 0.000 0.942 140 S CB -0.430 62.803 63.200 0.056 0.000 0.768 140 S HN 0.623 nan 8.310 nan 0.000 0.520 141 D N 1.444 121.865 120.400 0.036 0.000 2.329 141 D HA 0.304 4.944 4.640 -0.000 0.000 0.232 141 D C 0.438 176.743 176.300 0.007 0.000 1.088 141 D CA -0.274 53.722 54.000 -0.007 0.000 0.835 141 D CB 1.745 42.513 40.800 -0.054 0.000 1.078 141 D HN 0.211 nan 8.370 nan 0.000 0.495 142 L N 1.383 122.594 121.223 -0.020 0.000 2.552 142 L HA -0.088 4.252 4.340 -0.000 0.000 0.227 142 L C 2.316 179.072 176.870 -0.190 0.000 1.146 142 L CA 0.707 55.503 54.840 -0.074 0.000 0.858 142 L CB -0.338 41.624 42.059 -0.162 0.000 0.969 142 L HN 0.411 nan 8.230 nan 0.000 0.451 143 T N -5.582 108.843 114.554 -0.216 0.000 3.055 143 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 143 T C 1.776 176.063 174.700 -0.689 0.000 1.111 143 T CA 0.990 62.842 62.100 -0.414 0.000 1.118 143 T CB -0.331 68.335 68.868 -0.336 0.000 0.909 143 T HN 0.154 nan 8.240 nan 0.000 0.501 144 T N 1.847 116.104 114.554 -0.494 0.000 2.720 144 T HA -0.005 4.345 4.350 -0.000 0.000 0.268 144 T C 1.221 175.535 174.700 -0.645 0.000 1.037 144 T CA 1.332 63.071 62.100 -0.601 0.000 1.144 144 T CB -0.492 67.947 68.868 -0.715 0.000 0.864 144 T HN 0.511 nan 8.240 nan 0.000 0.444 145 F N 0.865 120.554 119.950 -0.435 0.000 2.387 145 F HA 0.231 4.758 4.527 -0.000 0.000 0.294 145 F C 2.350 178.003 175.800 -0.245 0.000 1.093 145 F CA 0.276 57.999 58.000 -0.463 0.000 1.420 145 F CB -0.239 38.112 39.000 -1.083 0.000 1.086 145 F HN 0.094 nan 8.300 nan 0.000 0.531 146 E N -0.747 119.407 120.200 -0.075 0.000 2.516 146 E HA -0.095 4.255 4.350 -0.000 0.000 0.199 146 E C 0.620 177.417 176.600 0.328 0.000 1.069 146 E CA 0.427 56.974 56.400 0.247 0.000 0.876 146 E CB -0.222 29.615 29.700 0.228 0.000 0.843 146 E HN 0.591 nan 8.360 nan 0.000 0.530 147 H N -1.032 118.040 119.070 0.004 0.000 2.505 147 H HA 0.134 4.690 4.556 -0.000 0.000 0.286 147 H C -0.503 174.769 175.328 -0.094 0.000 1.072 147 H CA -0.864 55.154 56.048 -0.050 0.000 1.141 147 H CB 0.626 30.316 29.762 -0.119 0.000 1.550 147 H HN -0.021 nan 8.280 nan 0.000 0.547 148 L N 1.129 122.420 121.223 0.113 0.000 2.350 148 L HA 0.145 4.485 4.340 -0.000 0.000 0.275 148 L C 1.452 178.428 176.870 0.177 0.000 1.099 148 L CA 0.016 54.929 54.840 0.121 0.000 0.808 148 L CB 1.119 43.308 42.059 0.216 0.000 1.149 148 L HN 0.122 nan 8.230 nan 0.000 0.442 149 R N 0.935 121.531 120.500 0.161 0.000 2.240 149 R HA 0.104 4.444 4.340 -0.000 0.000 0.203 149 R C 0.460 176.826 176.300 0.111 0.000 1.011 149 R CA 0.331 56.508 56.100 0.128 0.000 1.007 149 R CB 0.160 30.534 30.300 0.125 0.000 0.911 149 R HN 0.708 nan 8.270 nan 0.000 0.468 150 E N -0.816 119.458 120.200 0.123 0.000 3.552 150 E HA 0.399 4.749 4.350 -0.000 0.000 0.264 150 E C -0.453 176.233 176.600 0.143 0.000 1.170 150 E CA -0.441 56.055 56.400 0.159 0.000 1.313 150 E CB 0.858 30.662 29.700 0.173 0.000 1.522 150 E HN -0.183 nan 8.360 nan 0.000 0.653 151 M N -0.216 119.478 119.600 0.157 0.000 2.716 151 M HA 0.497 4.977 4.480 -0.000 0.000 0.278 151 M C -1.320 175.082 176.300 0.170 0.000 1.281 151 M CA -0.627 54.750 55.300 0.128 0.000 0.814 151 M CB 2.073 34.729 32.600 0.094 0.000 1.719 151 M HN 0.551 nan 8.290 nan 0.000 0.457 152 A N 0.027 122.931 122.820 0.140 0.000 2.296 152 A HA 0.556 4.876 4.320 -0.000 0.000 0.264 152 A C -0.919 176.780 177.584 0.193 0.000 1.097 152 A CA -0.115 52.048 52.037 0.210 0.000 0.811 152 A CB 0.220 19.288 19.000 0.113 0.000 1.072 152 A HN 0.837 nan 8.150 nan 0.000 0.495 153 H N -0.500 118.588 119.070 0.030 0.000 2.731 153 H HA 0.389 4.945 4.556 -0.000 0.000 0.368 153 H C -2.365 172.977 175.328 0.023 0.000 1.168 153 H CA -1.769 54.299 56.048 0.034 0.000 1.181 153 H CB 1.327 31.109 29.762 0.033 0.000 1.743 153 H HN 0.466 nan 8.280 nan 0.000 0.547 154 P HA 0.106 nan 4.420 nan 0.000 0.272 154 P C -0.888 176.415 177.300 0.005 0.000 1.240 154 P CA -0.285 62.889 63.100 0.123 0.000 0.791 154 P CB 0.852 32.618 31.700 0.109 0.000 0.978 155 L N 1.499 122.700 121.223 -0.035 0.000 2.401 155 L HA 0.585 4.925 4.340 -0.000 0.000 0.266 155 L C -1.260 175.640 176.870 0.048 0.000 0.991 155 L CA -0.609 54.176 54.840 -0.092 0.000 0.818 155 L CB 1.349 43.237 42.059 -0.286 0.000 1.321 155 L HN 0.216 nan 8.230 nan 0.000 0.413 156 I N 4.335 124.913 120.570 0.013 0.000 2.410 156 I HA 0.310 4.479 4.170 -0.000 0.000 0.286 156 I C -1.252 174.870 176.117 0.009 0.000 1.009 156 I CA -0.298 61.036 61.300 0.057 0.000 1.111 156 I CB 1.660 39.629 38.000 -0.052 0.000 1.262 156 I HN 0.446 nan 8.210 nan 0.000 0.443 157 F N 7.991 127.891 119.950 -0.083 0.000 2.411 157 F HA 0.626 5.153 4.527 -0.000 0.000 0.352 157 F C -0.580 175.020 175.800 -0.333 0.000 1.123 157 F CA -0.503 57.376 58.000 -0.202 0.000 1.044 157 F CB 0.824 39.700 39.000 -0.207 0.000 1.135 157 F HN 0.216 nan 8.300 nan 0.000 0.461 158 I N 5.141 125.468 120.570 -0.405 0.000 2.389 158 I HA 0.193 4.363 4.170 -0.000 0.000 0.288 158 I C -1.030 174.910 176.117 -0.295 0.000 0.999 158 I CA -0.835 60.326 61.300 -0.232 0.000 1.129 158 I CB 1.639 39.559 38.000 -0.133 0.000 1.288 158 I HN 0.451 nan 8.210 nan 0.000 0.444 159 D N 5.527 125.823 120.400 -0.174 0.000 2.339 159 D HA 0.150 4.790 4.640 -0.000 0.000 0.241 159 D C 0.278 176.446 176.300 -0.220 0.000 1.183 159 D CA 0.150 54.064 54.000 -0.143 0.000 0.859 159 D CB 0.645 41.436 40.800 -0.014 0.000 1.067 159 D HN 0.341 nan 8.370 nan 0.000 0.484 160 N N 2.735 121.291 118.700 -0.240 0.000 2.204 160 N HA 0.143 4.883 4.740 -0.000 0.000 0.219 160 N C 0.416 175.722 175.510 -0.340 0.000 1.151 160 N CA 0.017 52.935 53.050 -0.220 0.000 0.867 160 N CB 1.189 39.673 38.487 -0.006 0.000 1.043 160 N HN 0.463 nan 8.380 nan 0.000 0.516 161 A N 0.053 122.609 122.820 -0.439 0.000 1.920 161 A HA 0.084 4.404 4.320 -0.000 0.000 0.209 161 A C 0.140 177.739 177.584 0.025 0.000 1.229 161 A CA 0.818 52.793 52.037 -0.102 0.000 0.671 161 A CB -0.328 18.689 19.000 0.028 0.000 0.886 161 A HN 0.453 nan 8.150 nan 0.000 0.461 162 H N -1.895 117.312 119.070 0.228 0.000 2.903 162 H HA -0.099 4.457 4.556 -0.000 0.000 0.285 162 H C 0.081 175.640 175.328 0.385 0.000 1.231 162 H CA 0.284 56.547 56.048 0.358 0.000 1.135 162 H CB -2.165 27.740 29.762 0.237 0.000 1.328 162 H HN 0.800 nan 8.280 nan 0.000 0.388 163 A N 0.785 123.800 122.820 0.324 0.000 2.318 163 A HA 0.585 4.905 4.320 -0.000 0.000 0.317 163 A C 0.808 178.519 177.584 0.211 0.000 1.159 163 A CA -0.014 52.178 52.037 0.257 0.000 0.799 163 A CB 0.790 19.906 19.000 0.193 0.000 1.194 163 A HN 0.459 nan 8.150 nan 0.000 0.479 164 N N 1.501 120.307 118.700 0.177 0.000 2.727 164 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 164 N C 0.823 176.407 175.510 0.124 0.000 1.048 164 N CA 1.527 54.657 53.050 0.133 0.000 0.714 164 N CB -1.197 37.357 38.487 0.111 0.000 0.959 164 N HN 0.669 nan 8.380 nan 0.000 0.544 165 T N -1.291 113.340 114.554 0.129 0.000 2.857 165 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 165 T C 1.368 176.010 174.700 -0.097 0.000 1.048 165 T CA 1.377 63.526 62.100 0.081 0.000 1.139 165 T CB -0.275 68.697 68.868 0.173 0.000 0.874 165 T HN 0.399 nan 8.240 nan 0.000 0.455 166 F N 1.847 121.791 119.950 -0.010 0.000 2.259 166 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 166 F C 2.430 178.220 175.800 -0.017 0.000 1.088 166 F CA 0.489 58.448 58.000 -0.067 0.000 1.358 166 F CB -0.267 38.689 39.000 -0.072 0.000 1.040 166 F HN 0.096 nan 8.300 nan 0.000 0.505 167 N N 0.330 119.106 118.700 0.126 0.000 2.331 167 N HA -0.053 4.687 4.740 -0.000 0.000 0.180 167 N C 1.953 177.482 175.510 0.033 0.000 1.019 167 N CA 0.967 54.059 53.050 0.070 0.000 0.881 167 N CB -0.172 38.338 38.487 0.039 0.000 0.972 167 N HN 0.291 nan 8.380 nan 0.000 0.435 168 I N 0.587 121.147 120.570 -0.017 0.000 2.353 168 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 168 I C 2.392 178.457 176.117 -0.086 0.000 1.119 168 I CA 0.671 61.907 61.300 -0.107 0.000 1.417 168 I CB -0.075 37.846 38.000 -0.133 0.000 1.078 168 I HN 0.068 nan 8.210 nan 0.000 0.421 169 M N 0.727 120.177 119.600 -0.250 0.000 2.117 169 M HA -0.270 4.209 4.480 -0.000 0.000 0.262 169 M C 2.371 178.562 176.300 -0.182 0.000 1.065 169 M CA 1.849 56.731 55.300 -0.696 0.000 1.114 169 M CB -0.136 31.815 32.600 -1.082 0.000 1.361 169 M HN 0.067 nan 8.290 nan 0.000 0.408 170 K N -0.710 119.763 120.400 0.123 0.000 2.002 170 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 170 K C 1.891 178.486 176.600 -0.008 0.000 1.048 170 K CA 2.031 58.414 56.287 0.160 0.000 0.930 170 K CB -0.668 31.884 32.500 0.088 0.000 0.714 170 K HN 0.537 nan 8.250 nan 0.000 0.438 171 W N 1.344 122.529 121.300 -0.191 0.000 2.325 171 W HA -0.246 4.414 4.660 -0.000 0.000 0.299 171 W C 1.885 178.268 176.519 -0.225 0.000 1.215 171 W CA 2.524 59.702 57.345 -0.279 0.000 1.244 171 W CB -0.329 28.987 29.460 -0.241 0.000 1.140 171 W HN 0.268 nan 8.180 nan 0.000 0.523 172 A N -0.331 122.391 122.820 -0.164 0.000 1.898 172 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 172 A C 2.013 179.393 177.584 -0.341 0.000 1.181 172 A CA 2.036 53.851 52.037 -0.370 0.000 0.620 172 A CB -1.177 17.722 19.000 -0.167 0.000 0.819 172 A HN 0.194 nan 8.150 nan 0.000 0.442 173 V N 0.511 120.296 119.914 -0.215 0.000 2.515 173 V HA -0.198 3.921 4.120 -0.000 0.000 0.250 173 V C 2.012 178.007 176.094 -0.165 0.000 1.058 173 V CA 2.278 64.500 62.300 -0.131 0.000 1.064 173 V CB -0.661 31.153 31.823 -0.015 0.000 0.675 173 V HN 0.490 nan 8.190 nan 0.000 0.461 174 D N -1.274 118.975 120.400 -0.252 0.000 2.137 174 D HA -0.067 4.573 4.640 -0.000 0.000 0.202 174 D C 1.906 178.147 176.300 -0.099 0.000 0.970 174 D CA 1.438 55.314 54.000 -0.206 0.000 0.837 174 D CB -0.087 40.514 40.800 -0.330 0.000 0.981 174 D HN 0.597 nan 8.370 nan 0.000 0.475 175 H N -1.765 116.977 119.070 -0.547 0.000 2.986 175 H HA 0.195 4.750 4.556 -0.000 0.000 0.267 175 H C 1.026 176.062 175.328 -0.486 0.000 1.072 175 H CA -0.154 55.551 56.048 -0.572 0.000 1.202 175 H CB 1.558 30.775 29.762 -0.908 0.000 1.535 175 H HN -0.033 nan 8.280 nan 0.000 0.522 176 L N 0.003 121.019 121.223 -0.345 0.000 2.678 176 L HA 0.292 4.632 4.340 -0.000 0.000 0.187 176 L C -0.361 176.555 176.870 0.077 0.000 1.073 176 L CA 0.549 55.294 54.840 -0.157 0.000 0.883 176 L CB 0.152 42.040 42.059 -0.285 0.000 1.501 176 L HN -0.065 nan 8.230 nan 0.000 0.488 177 L N 1.453 122.683 121.223 0.013 0.000 2.397 177 L HA 0.283 4.623 4.340 -0.000 0.000 0.271 177 L C 0.017 176.952 176.870 0.109 0.000 1.148 177 L CA 0.082 54.986 54.840 0.105 0.000 0.825 177 L CB 0.665 42.751 42.059 0.044 0.000 1.117 177 L HN 0.237 nan 8.230 nan 0.000 0.456 178 E N 0.882 121.190 120.200 0.179 0.000 2.281 178 E HA 0.236 4.586 4.350 -0.000 0.000 0.257 178 E C -0.850 175.787 176.600 0.061 0.000 0.971 178 E CA -0.950 55.495 56.400 0.075 0.000 0.839 178 E CB 1.504 31.224 29.700 0.033 0.000 1.238 178 E HN 0.478 nan 8.360 nan 0.000 0.412 179 E N -0.273 119.939 120.200 0.020 0.000 2.558 179 E HA 0.000 4.350 4.350 -0.000 0.000 0.255 179 E C 0.409 177.020 176.600 0.018 0.000 0.968 179 E CA 1.164 57.568 56.400 0.006 0.000 0.939 179 E CB 0.060 29.758 29.700 -0.003 0.000 0.921 179 E HN 0.751 nan 8.360 nan 0.000 0.477 180 G N 3.946 112.733 108.800 -0.022 0.000 2.195 180 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.246 180 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.246 180 G C -0.188 174.688 174.900 -0.041 0.000 0.984 180 G CA 0.112 45.192 45.100 -0.033 0.000 0.633 180 G HN 0.611 nan 8.290 nan 0.000 0.525 181 D N -0.002 120.404 120.400 0.010 0.000 2.341 181 D HA 0.539 5.179 4.640 -0.000 0.000 0.245 181 D C 0.091 176.397 176.300 0.010 0.000 1.106 181 D CA 0.215 54.269 54.000 0.090 0.000 0.905 181 D CB 0.488 41.363 40.800 0.124 0.000 1.202 181 D HN 0.232 nan 8.370 nan 0.000 0.426 182 Y N 0.451 120.828 120.300 0.128 0.000 2.361 182 Y HA 0.412 4.962 4.550 -0.000 0.000 0.332 182 Y C -0.338 175.695 175.900 0.221 0.000 1.101 182 Y CA -0.842 57.355 58.100 0.163 0.000 1.137 182 Y CB 1.262 39.807 38.460 0.142 0.000 1.207 182 Y HN 0.229 nan 8.280 nan 0.000 0.463 183 F N 4.423 124.507 119.950 0.222 0.000 2.496 183 F HA 0.598 5.125 4.527 -0.000 0.000 0.341 183 F C -1.240 174.685 175.800 0.208 0.000 1.134 183 F CA -0.769 57.345 58.000 0.190 0.000 0.968 183 F CB 0.499 39.508 39.000 0.016 0.000 1.205 183 F HN 0.304 nan 8.300 nan 0.000 0.436 184 I N 7.503 128.178 120.570 0.177 0.000 2.382 184 I HA 0.331 4.501 4.170 -0.000 0.000 0.285 184 I C -0.622 175.590 176.117 0.158 0.000 1.007 184 I CA -0.437 60.993 61.300 0.216 0.000 1.142 184 I CB 1.480 39.610 38.000 0.216 0.000 1.289 184 I HN 0.421 nan 8.210 nan 0.000 0.453 185 I N 6.657 127.373 120.570 0.245 0.000 2.337 185 I HA 0.161 4.331 4.170 -0.000 0.000 0.291 185 I C 0.359 176.590 176.117 0.189 0.000 1.046 185 I CA -0.171 61.264 61.300 0.225 0.000 1.324 185 I CB 0.291 38.468 38.000 0.295 0.000 1.409 185 I HN 0.511 nan 8.210 nan 0.000 0.494 186 E N 6.365 126.687 120.200 0.202 0.000 2.301 186 E HA 0.128 4.478 4.350 -0.000 0.000 0.275 186 E C -0.191 176.520 176.600 0.186 0.000 1.030 186 E CA -0.379 56.135 56.400 0.190 0.000 0.852 186 E CB 1.119 30.933 29.700 0.189 0.000 1.060 186 E HN 0.617 nan 8.360 nan 0.000 0.401 187 D N 0.770 121.211 120.400 0.068 0.000 3.164 187 D HA -0.266 4.374 4.640 -0.000 0.000 0.194 187 D C 1.159 177.424 176.300 -0.058 0.000 1.437 187 D CA 1.958 55.958 54.000 0.001 0.000 2.125 187 D CB -0.677 40.077 40.800 -0.076 0.000 1.321 187 D HN 0.421 nan 8.370 nan 0.000 0.465 188 M N 0.834 120.269 119.600 -0.275 0.000 2.514 188 M HA 0.273 4.752 4.480 -0.000 0.000 0.258 188 M C 2.082 178.003 176.300 -0.633 0.000 1.119 188 M CA 0.766 55.701 55.300 -0.610 0.000 1.111 188 M CB 0.027 31.922 32.600 -1.175 0.000 1.390 188 M HN 0.227 nan 8.290 nan 0.000 0.475 189 I N 1.243 121.630 120.570 -0.304 0.000 2.127 189 I HA -0.242 3.928 4.170 -0.000 0.000 0.241 189 I C -0.638 175.331 176.117 -0.247 0.000 1.075 189 I CA 1.533 62.761 61.300 -0.119 0.000 1.334 189 I CB -1.595 36.500 38.000 0.159 0.000 1.040 189 I HN 0.208 nan 8.210 nan 0.000 0.405 190 P HA -0.198 nan 4.420 nan 0.000 0.218 190 P C 1.215 178.257 177.300 -0.430 0.000 1.146 190 P CA 1.798 64.718 63.100 -0.300 0.000 0.813 190 P CB -0.171 31.311 31.700 -0.362 0.000 0.778 191 Y N -1.961 118.166 120.300 -0.288 0.000 2.206 191 Y HA -0.088 4.462 4.550 -0.000 0.000 0.292 191 Y C 2.650 178.461 175.900 -0.147 0.000 1.123 191 Y CA 0.837 58.756 58.100 -0.302 0.000 1.142 191 Y CB -1.177 37.168 38.460 -0.192 0.000 1.006 191 Y HN -0.087 nan 8.280 nan 0.000 0.518 192 W N -1.056 120.258 121.300 0.023 0.000 2.374 192 W HA -0.242 4.418 4.660 -0.000 0.000 0.288 192 W C 2.366 178.761 176.519 -0.207 0.000 1.218 192 W CA 0.930 58.273 57.345 -0.002 0.000 1.245 192 W CB -1.499 27.998 29.460 0.062 0.000 1.126 192 W HN 0.194 nan 8.180 nan 0.000 0.545 193 Y N 1.448 121.510 120.300 -0.397 0.000 2.220 193 Y HA -0.194 4.356 4.550 -0.000 0.000 0.291 193 Y C 2.757 178.546 175.900 -0.184 0.000 1.129 193 Y CA 2.261 60.137 58.100 -0.373 0.000 1.161 193 Y CB -0.626 37.579 38.460 -0.425 0.000 0.997 193 Y HN -0.193 nan 8.280 nan 0.000 0.522 194 R N -0.557 119.737 120.500 -0.344 0.000 2.091 194 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 194 R C 1.830 177.924 176.300 -0.344 0.000 1.136 194 R CA 2.356 58.166 56.100 -0.483 0.000 0.959 194 R CB -0.893 28.977 30.300 -0.718 0.000 0.856 194 R HN 0.582 nan 8.270 nan 0.000 0.437 195 Y N -2.465 117.815 120.300 -0.035 0.000 2.476 195 Y HA 0.369 4.919 4.550 -0.000 0.000 0.283 195 Y C 0.590 176.483 175.900 -0.011 0.000 1.109 195 Y CA -0.078 58.028 58.100 0.009 0.000 1.246 195 Y CB 0.618 39.135 38.460 0.095 0.000 1.068 195 Y HN 0.123 nan 8.280 nan 0.000 0.552 196 A N 0.023 122.916 122.820 0.121 0.000 3.409 196 A HA 0.357 4.677 4.320 -0.000 0.000 0.282 196 A C -2.367 175.235 177.584 0.030 0.000 1.064 196 A CA -0.968 51.106 52.037 0.062 0.000 0.889 196 A CB -0.017 19.032 19.000 0.081 0.000 1.251 196 A HN -0.036 nan 8.150 nan 0.000 0.538 197 P HA -0.147 nan 4.420 nan 0.000 0.219 197 P C 1.572 178.917 177.300 0.076 0.000 1.150 197 P CA 1.040 64.094 63.100 -0.076 0.000 0.814 197 P CB 0.417 31.900 31.700 -0.360 0.000 0.787 198 Q N 0.080 119.882 119.800 0.003 0.000 1.993 198 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 198 Q C 2.124 178.088 176.000 -0.061 0.000 0.984 198 Q CA 1.616 57.413 55.803 -0.009 0.000 0.837 198 Q CB -1.197 27.523 28.738 -0.030 0.000 0.902 198 Q HN 0.148 nan 8.270 nan 0.000 0.423 199 L N -0.575 120.559 121.223 -0.149 0.000 2.156 199 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 199 L C 2.084 178.597 176.870 -0.596 0.000 1.095 199 L CA 0.669 55.239 54.840 -0.450 0.000 0.770 199 L CB -0.318 41.417 42.059 -0.539 0.000 0.914 199 L HN 0.305 nan 8.230 nan 0.000 0.439 200 F N 0.303 120.068 119.950 -0.308 0.000 2.098 200 F HA -0.183 4.344 4.527 -0.000 0.000 0.294 200 F C 2.652 178.462 175.800 0.017 0.000 1.107 200 F CA 1.639 59.575 58.000 -0.107 0.000 1.234 200 F CB -0.265 38.854 39.000 0.198 0.000 1.002 200 F HN -0.099 nan 8.300 nan 0.000 0.472 201 S N 0.241 116.030 115.700 0.148 0.000 2.380 201 S HA -0.275 4.195 4.470 -0.000 0.000 0.229 201 S C 1.883 176.456 174.600 -0.044 0.000 1.043 201 S CA 1.835 60.074 58.200 0.066 0.000 1.038 201 S CB -0.534 62.762 63.200 0.161 0.000 0.872 201 S HN 0.509 nan 8.310 nan 0.000 0.456 202 E N -0.191 119.970 120.200 -0.064 0.000 2.051 202 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 202 E C 1.865 178.489 176.600 0.040 0.000 0.991 202 E CA 1.232 57.619 56.400 -0.023 0.000 0.799 202 E CB -0.211 29.473 29.700 -0.027 0.000 0.748 202 E HN 0.673 nan 8.360 nan 0.000 0.449 203 Y N 0.443 120.558 120.300 -0.307 0.000 2.163 203 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 203 Y C 2.484 178.275 175.900 -0.182 0.000 1.136 203 Y CA 0.067 57.895 58.100 -0.454 0.000 1.147 203 Y CB 0.013 37.761 38.460 -1.186 0.000 0.987 203 Y HN 0.070 nan 8.280 nan 0.000 0.509 204 L N -0.501 120.672 121.223 -0.084 0.000 2.083 204 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 204 L C 2.529 179.475 176.870 0.126 0.000 1.083 204 L CA 1.526 56.389 54.840 0.037 0.000 0.752 204 L CB -0.899 41.019 42.059 -0.234 0.000 0.899 204 L HN 0.315 nan 8.230 nan 0.000 0.433 205 G N -1.260 107.568 108.800 0.046 0.000 2.484 205 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 205 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 205 G C 1.649 176.565 174.900 0.027 0.000 1.130 205 G CA 0.619 45.743 45.100 0.039 0.000 0.784 205 G HN 0.489 nan 8.290 nan 0.000 0.543 206 A N 0.328 123.159 122.820 0.017 0.000 2.015 206 A HA 0.214 4.534 4.320 -0.000 0.000 0.219 206 A C 1.561 178.986 177.584 -0.264 0.000 1.163 206 A CA 0.592 52.544 52.037 -0.141 0.000 0.646 206 A CB -0.360 18.495 19.000 -0.243 0.000 0.806 206 A HN 0.306 nan 8.150 nan 0.000 0.448 207 F N 0.058 119.977 119.950 -0.051 0.000 2.645 207 F HA 0.154 4.681 4.527 -0.000 0.000 0.300 207 F C 2.032 177.804 175.800 -0.047 0.000 1.115 207 F CA 0.192 58.159 58.000 -0.056 0.000 1.355 207 F CB -0.044 38.922 39.000 -0.056 0.000 1.026 207 F HN 0.335 nan 8.300 nan 0.000 0.536 208 R N -0.053 120.489 120.500 0.070 0.000 2.120 208 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 208 R C 0.626 176.938 176.300 0.020 0.000 1.123 208 R CA 1.906 58.032 56.100 0.043 0.000 0.975 208 R CB -0.440 29.870 30.300 0.016 0.000 0.866 208 R HN 0.115 nan 8.270 nan 0.000 0.446 209 D N 0.583 120.981 120.400 -0.004 0.000 2.339 209 D HA 0.007 4.646 4.640 -0.000 0.000 0.217 209 D C 1.548 177.843 176.300 -0.009 0.000 1.050 209 D CA 0.858 54.849 54.000 -0.015 0.000 0.856 209 D CB 1.137 41.915 40.800 -0.037 0.000 0.922 209 D HN 0.366 nan 8.370 nan 0.000 0.518 210 V N -3.228 116.696 119.914 0.015 0.000 3.350 210 V HA 0.326 4.446 4.120 -0.000 0.000 0.246 210 V C 0.519 176.632 176.094 0.032 0.000 1.363 210 V CA -0.131 62.181 62.300 0.021 0.000 1.162 210 V CB 0.608 32.448 31.823 0.027 0.000 0.947 210 V HN -0.158 nan 8.190 nan 0.000 0.454 211 L N 2.096 123.355 121.223 0.061 0.000 2.354 211 L HA 0.832 5.172 4.340 -0.000 0.000 0.269 211 L C -0.156 176.731 176.870 0.028 0.000 1.005 211 L CA -0.210 54.647 54.840 0.027 0.000 0.819 211 L CB 2.240 44.302 42.059 0.006 0.000 1.311 211 L HN 0.403 nan 8.230 nan 0.000 0.423 212 S N 1.988 117.693 115.700 0.008 0.000 2.648 212 S HA 0.689 5.159 4.470 -0.000 0.000 0.305 212 S C -0.621 173.998 174.600 0.032 0.000 1.094 212 S CA -0.867 57.343 58.200 0.018 0.000 0.983 212 S CB 1.963 65.165 63.200 0.005 0.000 1.101 212 S HN 0.650 nan 8.310 nan 0.000 0.514 213 M N 2.475 122.103 119.600 0.046 0.000 2.144 213 M HA 0.299 4.778 4.480 -0.000 0.000 0.356 213 M C -0.954 175.389 176.300 0.071 0.000 1.217 213 M CA -0.327 55.016 55.300 0.072 0.000 1.087 213 M CB 0.609 33.252 32.600 0.071 0.000 1.609 213 M HN 0.806 nan 8.290 nan 0.000 0.467 214 D N 5.538 126.009 120.400 0.117 0.000 2.352 214 D HA 0.101 4.741 4.640 -0.000 0.000 0.245 214 D C 0.625 176.976 176.300 0.085 0.000 1.224 214 D CA -0.115 53.961 54.000 0.126 0.000 0.879 214 D CB 0.755 41.733 40.800 0.297 0.000 1.057 214 D HN 0.635 nan 8.370 nan 0.000 0.491 215 M N 3.646 123.258 119.600 0.020 0.000 2.619 215 M HA -0.042 4.438 4.480 -0.000 0.000 0.251 215 M C 1.564 177.827 176.300 -0.063 0.000 1.106 215 M CA 0.158 55.455 55.300 -0.006 0.000 1.086 215 M CB -0.524 32.070 32.600 -0.009 0.000 1.465 215 M HN 0.387 nan 8.290 nan 0.000 0.506 216 L N -0.770 120.352 121.223 -0.169 0.000 2.156 216 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 216 L C 1.485 178.153 176.870 -0.337 0.000 1.095 216 L CA 1.930 56.557 54.840 -0.355 0.000 0.770 216 L CB -0.358 41.309 42.059 -0.653 0.000 0.914 216 L HN 0.272 nan 8.230 nan 0.000 0.439 217 Y N -3.048 117.277 120.300 0.041 0.000 2.430 217 Y HA 0.333 4.883 4.550 -0.000 0.000 0.254 217 Y C 2.159 178.055 175.900 -0.007 0.000 1.088 217 Y CA 0.133 58.234 58.100 0.001 0.000 1.267 217 Y CB -0.139 38.308 38.460 -0.022 0.000 1.204 217 Y HN 0.076 nan 8.280 nan 0.000 0.515 218 A N 0.448 123.354 122.820 0.143 0.000 2.119 218 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 218 A C 1.286 178.903 177.584 0.054 0.000 1.153 218 A CA 1.299 53.395 52.037 0.099 0.000 0.692 218 A CB -0.282 18.774 19.000 0.092 0.000 0.799 218 A HN 0.328 nan 8.150 nan 0.000 0.458 219 N N -0.786 117.938 118.700 0.041 0.000 2.234 219 N HA 0.289 5.029 4.740 -0.000 0.000 0.227 219 N C 0.789 176.310 175.510 0.017 0.000 1.151 219 N CA 0.743 53.805 53.050 0.019 0.000 0.865 219 N CB 0.747 39.240 38.487 0.009 0.000 1.066 219 N HN 0.396 nan 8.380 nan 0.000 0.515 220 A N 0.057 122.896 122.820 0.031 0.000 2.308 220 A HA 0.252 4.572 4.320 -0.000 0.000 0.217 220 A C 0.845 178.428 177.584 -0.003 0.000 1.216 220 A CA 0.108 52.160 52.037 0.026 0.000 0.864 220 A CB 0.243 19.284 19.000 0.068 0.000 0.902 220 A HN 0.177 nan 8.150 nan 0.000 0.499 221 S N -1.627 114.064 115.700 -0.014 0.000 2.565 221 S HA 0.384 4.854 4.470 -0.000 0.000 0.269 221 S C 0.677 175.264 174.600 -0.022 0.000 1.153 221 S CA 0.446 58.628 58.200 -0.030 0.000 0.835 221 S CB 0.976 64.141 63.200 -0.058 0.000 1.122 221 S HN 0.717 nan 8.310 nan 0.000 0.462 222 S N 1.418 117.105 115.700 -0.020 0.000 2.436 222 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 222 S C 1.457 176.054 174.600 -0.005 0.000 1.014 222 S CA 0.658 58.850 58.200 -0.013 0.000 0.950 222 S CB -0.603 62.593 63.200 -0.008 0.000 0.784 222 S HN 0.750 nan 8.310 nan 0.000 0.504 223 Q N 0.507 120.305 119.800 -0.004 0.000 2.187 223 Q HA 0.244 4.584 4.340 -0.000 0.000 0.199 223 Q C 1.669 177.682 176.000 0.022 0.000 0.957 223 Q CA 0.928 56.740 55.803 0.014 0.000 0.857 223 Q CB -0.201 28.544 28.738 0.012 0.000 0.929 223 Q HN 0.546 nan 8.270 nan 0.000 0.453 224 L N 0.529 121.753 121.223 0.001 0.000 2.607 224 L HA 0.115 4.455 4.340 -0.000 0.000 0.228 224 L C 0.142 177.026 176.870 0.024 0.000 1.123 224 L CA -0.480 54.365 54.840 0.008 0.000 0.890 224 L CB 0.081 42.106 42.059 -0.057 0.000 1.103 224 L HN 0.072 nan 8.230 nan 0.000 0.468 225 D N 2.314 122.720 120.400 0.010 0.000 2.854 225 D HA -0.142 4.498 4.640 -0.000 0.000 0.243 225 D C 0.668 176.981 176.300 0.023 0.000 1.243 225 D CA 0.725 54.728 54.000 0.004 0.000 0.883 225 D CB 0.221 41.007 40.800 -0.023 0.000 1.145 225 D HN 0.137 nan 8.370 nan 0.000 0.555 226 R N 1.677 122.201 120.500 0.040 0.000 3.758 226 R HA -0.197 4.143 4.340 -0.000 0.000 0.299 226 R C 0.970 177.344 176.300 0.123 0.000 1.182 226 R CA 0.881 57.020 56.100 0.066 0.000 0.809 226 R CB -1.883 28.436 30.300 0.032 0.000 1.249 226 R HN 0.478 nan 8.270 nan 0.000 0.497 227 G N -0.512 108.365 108.800 0.129 0.000 3.695 227 G HA2 0.329 4.289 3.960 -0.000 0.000 0.277 227 G HA3 0.329 4.289 3.960 -0.000 0.000 0.277 227 G C -0.030 174.984 174.900 0.191 0.000 1.001 227 G CA -0.122 45.082 45.100 0.174 0.000 0.837 227 G HN 0.068 nan 8.290 nan 0.000 0.492 228 V N 2.985 123.008 119.914 0.181 0.000 2.322 228 V HA 0.413 4.533 4.120 -0.000 0.000 0.258 228 V C 0.083 176.331 176.094 0.257 0.000 1.074 228 V CA -0.286 62.158 62.300 0.240 0.000 0.909 228 V CB 0.255 32.219 31.823 0.236 0.000 1.090 228 V HN 0.172 nan 8.190 nan 0.000 0.486 229 L N 5.557 126.939 121.223 0.264 0.000 2.332 229 L HA 0.863 5.203 4.340 -0.000 0.000 0.269 229 L C 0.120 177.052 176.870 0.103 0.000 1.016 229 L CA -0.942 53.998 54.840 0.167 0.000 0.809 229 L CB 1.759 43.893 42.059 0.125 0.000 1.280 229 L HN 0.696 nan 8.230 nan 0.000 0.447 230 R N -0.002 120.469 120.500 -0.048 0.000 2.629 230 R HA 0.466 4.806 4.340 -0.000 0.000 0.266 230 R C -1.130 175.095 176.300 -0.126 0.000 1.051 230 R CA -1.108 54.859 56.100 -0.221 0.000 0.895 230 R CB 1.358 31.233 30.300 -0.708 0.000 1.246 230 R HN 0.403 nan 8.270 nan 0.000 0.459 231 R N 1.741 122.182 120.500 -0.097 0.000 2.474 231 R HA 0.107 4.447 4.340 -0.000 0.000 0.339 231 R C -0.834 175.432 176.300 -0.057 0.000 1.033 231 R CA 0.143 56.214 56.100 -0.050 0.000 0.997 231 R CB 0.209 30.498 30.300 -0.019 0.000 0.963 231 R HN 0.467 nan 8.270 nan 0.000 0.438 232 V N 5.622 125.511 119.914 -0.042 0.000 2.258 232 V HA 0.393 4.513 4.120 -0.000 0.000 0.258 232 V C 0.480 176.561 176.094 -0.022 0.000 1.121 232 V CA -0.033 62.248 62.300 -0.032 0.000 0.942 232 V CB 0.244 32.052 31.823 -0.025 0.000 1.170 232 V HN 0.904 nan 8.190 nan 0.000 0.487 233 A N 0.000 122.807 122.820 -0.022 0.000 2.254 233 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 233 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 233 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486