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 2zzj_1_A DATA FIRST_RESID 1 DATA SEQUENCE TRSFYNDGHL NGWDYVRKEN QGTVSEVSNV VFKGTSALKM TQTYTPGYTG DATA SEQUENCE RYHSEVDHNR GYQRGEEQFY GFAFRLSEDW QFQPQSYNIA QFIANRPGAG DATA SEQUENCE cGGDDWMPST MIWIQNNQLY SRYVNGHYRQ PNcGRNIVTR PNLATVSAGA DATA SEQUENCE WHRVVLQIKW ASDNTGYFKI WFDGAKVHEE YNVATTVDDD SVFQFRVGLY DATA SEQUENCE ANSWHDDGHM TGTQGFRQVW YDEVAVGTTF ADVDPDQA 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 1 T CB 0.000 68.874 68.868 0.010 0.000 0.612 2 R N 1.164 121.662 120.500 -0.003 0.000 2.308 2 R HA 0.553 4.893 4.340 0.001 0.000 0.305 2 R C 1.528 177.872 176.300 0.075 0.000 1.053 2 R CA 0.269 56.384 56.100 0.025 0.000 0.957 2 R CB 0.785 31.079 30.300 -0.009 0.000 1.022 2 R HN 0.890 nan 8.270 nan 0.000 0.461 3 S N 3.523 119.300 115.700 0.129 0.000 2.503 3 S HA 0.102 4.572 4.470 0.001 0.000 0.215 3 S C 0.086 174.852 174.600 0.276 0.000 1.003 3 S CA -0.178 58.134 58.200 0.187 0.000 0.910 3 S CB 0.309 63.637 63.200 0.213 0.000 0.790 3 S HN 0.459 nan 8.310 nan 0.000 0.514 4 F N 0.814 120.785 119.950 0.035 0.000 2.608 4 F HA 0.660 5.189 4.527 0.004 0.000 0.309 4 F C -1.932 173.889 175.800 0.034 0.000 1.103 4 F CA -1.604 56.362 58.000 -0.056 0.000 0.954 4 F CB 1.622 40.380 39.000 -0.402 0.000 1.267 4 F HN 0.109 nan 8.300 nan 0.000 0.444 5 Y N 6.232 125.959 120.300 -0.955 0.000 2.441 5 Y HA 0.461 5.012 4.550 0.002 0.000 0.334 5 Y C -1.891 173.405 175.900 -1.008 0.000 1.061 5 Y CA -1.080 56.569 58.100 -0.752 0.000 1.032 5 Y CB 1.408 39.670 38.460 -0.329 0.000 1.266 5 Y HN 0.710 nan 8.280 nan 0.000 0.441 6 N N 4.796 122.616 118.700 -1.466 0.000 2.410 6 N HA 0.157 4.898 4.740 0.001 0.000 0.287 6 N C -1.072 173.909 175.510 -0.881 0.000 1.044 6 N CA -0.354 52.032 53.050 -1.107 0.000 0.881 6 N CB 1.492 39.487 38.487 -0.820 0.000 1.405 6 N HN 0.884 nan 8.380 nan 0.000 0.490 7 D N 2.548 122.534 120.400 -0.689 0.000 2.434 7 D HA 0.166 4.807 4.640 0.001 0.000 0.232 7 D C 0.755 177.022 176.300 -0.055 0.000 1.166 7 D CA -0.104 53.722 54.000 -0.289 0.000 0.830 7 D CB -0.573 40.203 40.800 -0.039 0.000 0.960 7 D HN 0.801 nan 8.370 nan 0.000 0.497 8 G N 0.315 109.126 108.800 0.017 0.000 2.325 8 G HA2 -0.192 3.768 3.960 0.001 0.000 0.248 8 G HA3 -0.192 3.768 3.960 0.001 0.000 0.248 8 G C -0.695 174.142 174.900 -0.104 0.000 1.108 8 G CA -0.387 44.749 45.100 0.060 0.000 0.881 8 G HN 0.620 nan 8.290 nan 0.000 0.494 9 H N -1.736 117.450 119.070 0.193 0.000 2.895 9 H HA 0.549 5.105 4.556 0.000 0.000 0.373 9 H C 1.473 176.979 175.328 0.296 0.000 1.174 9 H CA -0.916 55.236 56.048 0.173 0.000 1.144 9 H CB 1.533 31.342 29.762 0.079 0.000 1.793 9 H HN -0.012 nan 8.280 nan 0.000 0.551 10 L N 0.275 121.724 121.223 0.377 0.000 2.083 10 L HA -0.097 4.244 4.340 0.001 0.000 0.209 10 L C 0.722 177.815 176.870 0.373 0.000 1.083 10 L CA 0.733 55.788 54.840 0.358 0.000 0.752 10 L CB -0.253 41.922 42.059 0.193 0.000 0.899 10 L HN 0.566 nan 8.230 nan 0.000 0.433 11 N N 0.422 119.260 118.700 0.230 0.000 2.447 11 N HA 0.143 4.883 4.740 0.001 0.000 0.263 11 N C 0.793 176.333 175.510 0.051 0.000 1.226 11 N CA 1.334 54.455 53.050 0.118 0.000 0.906 11 N CB 0.984 39.487 38.487 0.027 0.000 1.060 11 N HN 0.332 nan 8.380 nan 0.000 0.468 12 G N 2.166 111.001 108.800 0.057 0.000 2.253 12 G HA2 -0.222 3.739 3.960 0.001 0.000 0.209 12 G HA3 -0.222 3.739 3.960 0.001 0.000 0.209 12 G C -0.353 174.577 174.900 0.051 0.000 0.997 12 G CA -0.346 44.757 45.100 0.005 0.000 0.640 12 G HN 0.540 nan 8.290 nan 0.000 0.496 13 W N 1.902 123.336 121.300 0.225 0.000 2.261 13 W HA 0.590 5.250 4.660 0.000 0.000 0.323 13 W C 0.970 177.554 176.519 0.108 0.000 1.243 13 W CA -0.377 57.068 57.345 0.166 0.000 1.210 13 W CB 0.732 30.244 29.460 0.088 0.000 1.149 13 W HN -0.052 nan 8.180 nan 0.000 0.562 14 D N 0.594 121.190 120.400 0.327 0.000 2.178 14 D HA -0.145 4.495 4.640 0.001 0.000 0.202 14 D C -0.404 176.060 176.300 0.274 0.000 0.974 14 D CA 1.639 55.771 54.000 0.220 0.000 0.841 14 D CB 0.211 41.091 40.800 0.134 0.000 0.953 14 D HN 0.264 nan 8.370 nan 0.000 0.478 15 Y N -0.421 119.938 120.300 0.099 0.000 2.519 15 Y HA 0.318 4.873 4.550 0.009 0.000 0.336 15 Y C -1.634 174.247 175.900 -0.032 0.000 1.089 15 Y CA -0.943 57.168 58.100 0.017 0.000 1.025 15 Y CB 1.590 40.031 38.460 -0.032 0.000 1.318 15 Y HN -0.402 nan 8.280 nan 0.000 0.452 16 V N 6.392 125.872 119.914 -0.724 0.000 2.407 16 V HA 0.539 4.660 4.120 0.001 0.000 0.291 16 V C -0.591 175.032 176.094 -0.784 0.000 1.018 16 V CA -0.806 61.150 62.300 -0.574 0.000 0.842 16 V CB 1.472 33.082 31.823 -0.355 0.000 0.996 16 V HN 0.691 nan 8.190 nan 0.000 0.426 17 R N 4.142 124.367 120.500 -0.458 0.000 2.265 17 R HA 0.556 4.896 4.340 0.001 0.000 0.328 17 R C -0.648 175.547 176.300 -0.175 0.000 0.969 17 R CA -0.595 55.347 56.100 -0.263 0.000 0.832 17 R CB 0.838 31.076 30.300 -0.104 0.000 1.139 17 R HN 0.678 nan 8.270 nan 0.000 0.457 18 K N 3.312 123.633 120.400 -0.130 0.000 2.679 18 K HA 0.155 4.476 4.320 0.001 0.000 0.188 18 K C -1.000 175.583 176.600 -0.029 0.000 1.055 18 K CA -0.390 55.854 56.287 -0.071 0.000 1.006 18 K CB 1.651 34.103 32.500 -0.080 0.000 1.317 18 K HN 0.516 nan 8.250 nan 0.000 0.584 19 E N 2.370 122.576 120.200 0.010 0.000 2.360 19 E HA -0.030 4.321 4.350 0.001 0.000 0.269 19 E C 0.396 176.984 176.600 -0.020 0.000 1.022 19 E CA 0.472 56.886 56.400 0.023 0.000 0.887 19 E CB 0.406 30.163 29.700 0.094 0.000 0.990 19 E HN 0.612 nan 8.360 nan 0.000 0.426 20 N N 2.239 120.885 118.700 -0.090 0.000 1.347 20 N HA -0.371 4.370 4.740 0.001 0.000 0.148 20 N C 0.250 175.680 175.510 -0.133 0.000 0.780 20 N CA 1.768 54.666 53.050 -0.252 0.000 1.015 20 N CB -0.663 37.429 38.487 -0.658 0.000 1.262 20 N HN 0.624 nan 8.380 nan 0.000 0.496 21 Q N 0.647 120.391 119.800 -0.093 0.000 2.280 21 Q HA 0.216 4.557 4.340 0.001 0.000 0.202 21 Q C 0.514 176.555 176.000 0.068 0.000 0.903 21 Q CA 0.276 56.076 55.803 -0.006 0.000 0.948 21 Q CB 0.530 29.274 28.738 0.011 0.000 1.058 21 Q HN 0.457 nan 8.270 nan 0.000 0.493 22 G N 1.257 110.102 108.800 0.075 0.000 2.554 22 G HA2 0.189 4.150 3.960 0.001 0.000 0.238 22 G HA3 0.189 4.150 3.960 0.001 0.000 0.238 22 G C 0.030 174.952 174.900 0.038 0.000 1.259 22 G CA 0.003 45.154 45.100 0.086 0.000 0.843 22 G HN 0.178 nan 8.290 nan 0.000 0.582 23 T N -2.441 112.130 114.554 0.028 0.000 2.916 23 T HA 0.661 5.012 4.350 0.001 0.000 0.292 23 T C -0.918 173.750 174.700 -0.053 0.000 1.055 23 T CA -0.848 61.249 62.100 -0.005 0.000 1.009 23 T CB 2.196 71.080 68.868 0.026 0.000 1.118 23 T HN 0.633 nan 8.240 nan 0.000 0.497 24 V N 2.411 122.283 119.914 -0.071 0.000 2.567 24 V HA 0.738 4.859 4.120 0.001 0.000 0.298 24 V C -0.372 175.685 176.094 -0.061 0.000 1.047 24 V CA -0.608 61.632 62.300 -0.100 0.000 0.880 24 V CB 1.454 33.182 31.823 -0.158 0.000 1.009 24 V HN 1.364 nan 8.190 nan 0.000 0.429 25 S N 2.792 118.469 115.700 -0.038 0.000 2.618 25 S HA 0.720 5.191 4.470 0.001 0.000 0.277 25 S C -1.040 173.585 174.600 0.042 0.000 1.138 25 S CA -1.083 57.121 58.200 0.008 0.000 0.844 25 S CB 2.297 65.510 63.200 0.021 0.000 1.127 25 S HN 0.603 nan 8.310 nan 0.000 0.474 26 E N 0.647 120.890 120.200 0.072 0.000 2.283 26 E HA 0.556 4.906 4.350 0.001 0.000 0.278 26 E C -0.272 176.394 176.600 0.110 0.000 1.027 26 E CA -0.912 55.543 56.400 0.091 0.000 0.843 26 E CB 1.597 31.359 29.700 0.103 0.000 1.062 26 E HN 0.640 nan 8.360 nan 0.000 0.401 27 V N -0.629 119.371 119.914 0.144 0.000 3.040 27 V HA 0.529 4.650 4.120 0.001 0.000 0.312 27 V C 0.312 176.496 176.094 0.150 0.000 1.115 27 V CA -0.591 61.815 62.300 0.177 0.000 0.998 27 V CB 1.964 33.962 31.823 0.291 0.000 1.042 27 V HN 0.729 nan 8.190 nan 0.000 0.433 28 S N 0.076 115.855 115.700 0.132 0.000 2.666 28 S HA 0.100 4.571 4.470 0.001 0.000 0.239 28 S C 0.957 175.615 174.600 0.096 0.000 1.031 28 S CA 0.272 58.532 58.200 0.099 0.000 1.015 28 S CB -0.367 62.880 63.200 0.078 0.000 0.981 28 S HN 0.997 nan 8.310 nan 0.000 0.547 29 N N 1.538 120.309 118.700 0.119 0.000 2.405 29 N HA 0.053 4.794 4.740 0.001 0.000 0.175 29 N C -0.040 175.511 175.510 0.068 0.000 1.051 29 N CA 0.283 53.385 53.050 0.088 0.000 0.899 29 N CB 0.063 38.603 38.487 0.088 0.000 1.000 29 N HN 0.312 nan 8.380 nan 0.000 0.451 30 V N 1.559 121.535 119.914 0.103 0.000 2.357 30 V HA 0.454 4.575 4.120 0.001 0.000 0.281 30 V C -0.860 175.421 176.094 0.311 0.000 1.015 30 V CA -0.747 61.573 62.300 0.033 0.000 0.827 30 V CB 1.662 33.204 31.823 -0.469 0.000 1.018 30 V HN -0.084 nan 8.190 nan 0.000 0.432 31 V N 4.296 124.408 119.914 0.329 0.000 2.760 31 V HA 0.405 4.526 4.120 0.001 0.000 0.309 31 V C 0.177 176.134 176.094 -0.229 0.000 1.077 31 V CA -0.370 62.020 62.300 0.150 0.000 0.910 31 V CB 2.213 34.056 31.823 0.033 0.000 1.008 31 V HN 0.679 nan 8.190 nan 0.000 0.424 32 F N 3.253 122.589 119.950 -1.023 0.000 2.179 32 F HA 0.381 4.909 4.527 0.001 0.000 0.292 32 F C 0.897 176.362 175.800 -0.559 0.000 1.089 32 F CA 1.197 58.403 58.000 -1.323 0.000 1.295 32 F CB 0.297 38.269 39.000 -1.713 0.000 1.041 32 F HN 0.405 nan 8.300 nan 0.000 0.487 33 K N -0.363 119.730 120.400 -0.511 0.000 2.502 33 K HA 0.478 4.799 4.320 0.001 0.000 0.257 33 K C 0.010 176.501 176.600 -0.182 0.000 0.938 33 K CA -0.070 55.968 56.287 -0.416 0.000 0.819 33 K CB 1.589 33.876 32.500 -0.356 0.000 1.333 33 K HN 0.385 nan 8.250 nan 0.000 0.434 34 G N 0.832 109.552 108.800 -0.134 0.000 2.539 34 G HA2 -0.327 3.634 3.960 0.001 0.000 0.256 34 G HA3 -0.327 3.634 3.960 0.001 0.000 0.256 34 G C 0.331 175.206 174.900 -0.042 0.000 1.233 34 G CA 0.406 45.475 45.100 -0.052 0.000 0.936 34 G HN 0.842 nan 8.290 nan 0.000 0.571 35 T N -3.215 111.339 114.554 -0.000 0.000 3.145 35 T HA 0.659 5.010 4.350 0.001 0.000 0.281 35 T C 0.373 175.079 174.700 0.011 0.000 1.003 35 T CA 1.146 63.254 62.100 0.014 0.000 0.901 35 T CB 0.495 69.388 68.868 0.042 0.000 1.112 35 T HN 1.596 nan 8.240 nan 0.000 0.535 36 S N -0.069 115.605 115.700 -0.042 0.000 2.546 36 S HA 0.849 5.320 4.470 0.001 0.000 0.274 36 S C -1.206 173.354 174.600 -0.066 0.000 1.121 36 S CA -0.153 57.972 58.200 -0.125 0.000 0.887 36 S CB 1.513 64.396 63.200 -0.529 0.000 1.094 36 S HN 0.842 nan 8.310 nan 0.000 0.474 37 A N 2.890 125.741 122.820 0.053 0.000 2.567 37 A HA 0.845 5.166 4.320 0.001 0.000 0.289 37 A C -1.902 175.822 177.584 0.234 0.000 1.177 37 A CA -0.701 51.454 52.037 0.198 0.000 0.694 37 A CB 0.885 20.129 19.000 0.407 0.000 1.292 37 A HN 0.724 nan 8.150 nan 0.000 0.425 38 L N 0.752 122.166 121.223 0.318 0.000 2.317 38 L HA 0.556 4.897 4.340 0.001 0.000 0.281 38 L C 0.047 177.042 176.870 0.208 0.000 1.024 38 L CA -0.512 54.459 54.840 0.218 0.000 0.810 38 L CB 1.791 43.941 42.059 0.150 0.000 1.240 38 L HN 0.758 nan 8.230 nan 0.000 0.427 39 K N 3.355 123.754 120.400 -0.002 0.000 2.307 39 K HA 0.583 4.903 4.320 0.001 0.000 0.263 39 K C -1.238 175.203 176.600 -0.264 0.000 0.973 39 K CA -0.698 55.368 56.287 -0.368 0.000 0.846 39 K CB 1.262 33.480 32.500 -0.470 0.000 1.100 39 K HN 0.402 nan 8.250 nan 0.000 0.438 40 M N 2.667 122.105 119.600 -0.271 0.000 2.294 40 M HA 0.267 4.747 4.480 0.001 0.000 0.335 40 M C -0.369 175.784 176.300 -0.245 0.000 1.079 40 M CA -0.363 54.837 55.300 -0.167 0.000 0.982 40 M CB 1.902 34.481 32.600 -0.034 0.000 1.651 40 M HN 0.697 nan 8.290 nan 0.000 0.437 41 T N 0.448 114.900 114.554 -0.170 0.000 2.907 41 T HA 0.838 5.188 4.350 0.001 0.000 0.292 41 T C -0.860 173.821 174.700 -0.033 0.000 1.043 41 T CA -0.821 61.160 62.100 -0.197 0.000 1.003 41 T CB 1.921 70.675 68.868 -0.190 0.000 1.084 41 T HN 0.497 nan 8.240 nan 0.000 0.483 42 Q N 0.824 120.618 119.800 -0.010 0.000 2.389 42 Q HA 0.571 4.912 4.340 0.001 0.000 0.277 42 Q C -1.296 174.949 176.000 0.407 0.000 1.082 42 Q CA -0.634 55.295 55.803 0.211 0.000 0.810 42 Q CB 2.800 31.642 28.738 0.174 0.000 1.374 42 Q HN 0.917 nan 8.270 nan 0.000 0.422 43 T N 1.615 116.483 114.554 0.523 0.000 2.881 43 T HA 0.280 4.631 4.350 0.001 0.000 0.291 43 T C -0.964 173.918 174.700 0.304 0.000 0.990 43 T CA -0.464 61.901 62.100 0.440 0.000 0.976 43 T CB 0.528 69.583 68.868 0.312 0.000 0.970 43 T HN 0.360 nan 8.240 nan 0.000 0.438 44 Y N 3.672 123.795 120.300 -0.295 0.000 2.425 44 Y HA 0.397 4.949 4.550 0.002 0.000 0.331 44 Y C 0.672 176.458 175.900 -0.189 0.000 1.157 44 Y CA -0.219 57.438 58.100 -0.738 0.000 1.372 44 Y CB 0.605 38.227 38.460 -1.397 0.000 1.253 44 Y HN 0.645 nan 8.280 nan 0.000 0.536 45 T N 5.807 119.988 114.554 -0.622 0.000 3.038 45 T HA 0.440 4.791 4.350 0.001 0.000 0.344 45 T C -2.888 171.505 174.700 -0.511 0.000 1.054 45 T CA -2.137 59.732 62.100 -0.384 0.000 1.092 45 T CB 1.005 69.754 68.868 -0.198 0.000 1.031 45 T HN 0.351 nan 8.240 nan 0.000 0.482 46 P HA 0.362 nan 4.420 nan 0.000 0.265 46 P C 1.313 178.552 177.300 -0.101 0.000 1.187 46 P CA 1.314 64.265 63.100 -0.249 0.000 0.766 46 P CB 0.361 32.028 31.700 -0.054 0.000 0.820 47 G N 1.669 110.449 108.800 -0.034 0.000 2.349 47 G HA2 -0.275 3.686 3.960 0.001 0.000 0.213 47 G HA3 -0.275 3.686 3.960 0.001 0.000 0.213 47 G C -0.084 174.846 174.900 0.051 0.000 1.044 47 G CA -0.211 44.896 45.100 0.011 0.000 0.633 47 G HN 0.586 nan 8.290 nan 0.000 0.506 48 Y N 3.338 123.585 120.300 -0.088 0.000 2.620 48 Y HA 0.391 4.941 4.550 -0.000 0.000 0.330 48 Y C 1.797 177.684 175.900 -0.022 0.000 1.186 48 Y CA 1.499 59.554 58.100 -0.075 0.000 1.467 48 Y CB 1.194 39.578 38.460 -0.127 0.000 1.262 48 Y HN 0.338 nan 8.280 nan 0.000 0.550 49 T N 1.558 115.861 114.554 -0.418 0.000 3.054 49 T HA 0.379 4.730 4.350 0.001 0.000 0.255 49 T C 0.864 175.318 174.700 -0.410 0.000 1.035 49 T CA 0.124 62.045 62.100 -0.299 0.000 0.941 49 T CB -0.202 68.574 68.868 -0.153 0.000 1.026 49 T HN 0.731 nan 8.240 nan 0.000 0.533 50 G N 0.993 109.073 108.800 -1.201 0.000 2.509 50 G HA2 0.637 4.597 3.960 0.001 0.000 0.269 50 G HA3 0.637 4.597 3.960 0.001 0.000 0.269 50 G C -0.325 174.258 174.900 -0.528 0.000 1.416 50 G CA -1.104 43.455 45.100 -0.903 0.000 1.052 50 G HN 0.361 nan 8.290 nan 0.000 0.542 51 R N -2.200 118.171 120.500 -0.214 0.000 2.875 51 R HA 0.450 4.791 4.340 0.001 0.000 0.251 51 R C -1.419 174.937 176.300 0.094 0.000 1.123 51 R CA -0.619 55.479 56.100 -0.004 0.000 1.064 51 R CB 1.447 31.739 30.300 -0.014 0.000 1.205 51 R HN 0.478 nan 8.270 nan 0.000 0.503 52 Y N 0.245 120.693 120.300 0.247 0.000 2.470 52 Y HA 0.266 4.821 4.550 0.008 0.000 0.352 52 Y C -0.809 175.165 175.900 0.124 0.000 0.967 52 Y CA -0.553 57.692 58.100 0.242 0.000 1.121 52 Y CB 0.457 39.102 38.460 0.307 0.000 1.149 52 Y HN 0.473 nan 8.280 nan 0.000 0.641 53 H N -0.320 118.860 119.070 0.185 0.000 2.517 53 H HA 0.519 5.078 4.556 0.005 0.000 0.317 53 H C -0.207 175.109 175.328 -0.018 0.000 1.080 53 H CA -0.294 55.760 56.048 0.010 0.000 1.301 53 H CB 1.234 30.846 29.762 -0.251 0.000 1.425 53 H HN 0.137 nan 8.280 nan 0.000 0.471 54 S N 3.537 119.283 115.700 0.076 0.000 2.622 54 S HA 0.288 4.759 4.470 0.001 0.000 0.283 54 S C -0.466 174.052 174.600 -0.137 0.000 1.197 54 S CA -0.745 57.436 58.200 -0.032 0.000 1.146 54 S CB 0.366 63.551 63.200 -0.025 0.000 1.007 54 S HN 0.635 nan 8.310 nan 0.000 0.478 55 E N 1.122 121.193 120.200 -0.215 0.000 2.408 55 E HA 0.617 4.968 4.350 0.001 0.000 0.275 55 E C -1.127 175.206 176.600 -0.445 0.000 0.935 55 E CA -1.090 55.100 56.400 -0.350 0.000 0.775 55 E CB 2.158 31.684 29.700 -0.289 0.000 1.277 55 E HN 0.401 nan 8.360 nan 0.000 0.455 56 V N -1.292 118.224 119.914 -0.664 0.000 2.680 56 V HA 0.639 4.760 4.120 0.001 0.000 0.309 56 V C -1.060 174.703 176.094 -0.551 0.000 1.052 56 V CA -0.856 60.995 62.300 -0.749 0.000 0.908 56 V CB 1.874 32.800 31.823 -1.496 0.000 1.001 56 V HN 0.509 nan 8.190 nan 0.000 0.431 57 D N 1.589 121.926 120.400 -0.106 0.000 2.278 57 D HA 0.429 5.070 4.640 0.001 0.000 0.245 57 D C -0.986 175.502 176.300 0.313 0.000 1.052 57 D CA 0.036 54.066 54.000 0.051 0.000 0.834 57 D CB 1.551 42.396 40.800 0.075 0.000 1.194 57 D HN 0.947 nan 8.370 nan 0.000 0.481 58 H N 2.050 121.185 119.070 0.108 0.000 2.638 58 H HA 0.287 4.845 4.556 0.002 0.000 0.303 58 H C 0.615 175.941 175.328 -0.002 0.000 1.034 58 H CA -0.409 55.592 56.048 -0.078 0.000 1.225 58 H CB 0.442 29.971 29.762 -0.388 0.000 1.394 58 H HN 0.116 nan 8.280 nan 0.000 0.477 59 N N 3.522 122.042 118.700 -0.301 0.000 2.149 59 N HA -0.117 4.623 4.740 0.001 0.000 0.188 59 N C 0.157 175.527 175.510 -0.233 0.000 1.019 59 N CA 0.941 53.871 53.050 -0.201 0.000 0.857 59 N CB 0.100 38.505 38.487 -0.137 0.000 0.997 59 N HN 0.594 nan 8.380 nan 0.000 0.426 60 R N 0.947 121.149 120.500 -0.496 0.000 3.701 60 R HA 0.207 4.548 4.340 0.001 0.000 0.210 60 R C 1.230 177.583 176.300 0.088 0.000 1.598 60 R CA -0.263 55.713 56.100 -0.207 0.000 1.427 60 R CB 0.005 30.220 30.300 -0.143 0.000 1.339 60 R HN 0.156 nan 8.270 nan 0.000 0.720 61 G N 1.224 110.167 108.800 0.239 0.000 2.499 61 G HA2 -0.123 3.838 3.960 0.001 0.000 0.213 61 G HA3 -0.123 3.838 3.960 0.001 0.000 0.213 61 G C 0.131 175.383 174.900 0.587 0.000 1.230 61 G CA 0.771 46.227 45.100 0.593 0.000 0.813 61 G HN 0.535 nan 8.290 nan 0.000 0.542 62 Y N -2.545 117.849 120.300 0.157 0.000 2.689 62 Y HA 0.739 5.292 4.550 0.004 0.000 0.333 62 Y C -1.091 174.776 175.900 -0.055 0.000 1.208 62 Y CA -1.518 56.541 58.100 -0.069 0.000 1.055 62 Y CB 1.123 39.142 38.460 -0.736 0.000 1.304 62 Y HN 0.219 nan 8.280 nan 0.000 0.455 63 Q N 2.393 122.311 119.800 0.196 0.000 2.359 63 Q HA 0.354 4.695 4.340 0.001 0.000 0.274 63 Q C -0.950 175.235 176.000 0.309 0.000 1.074 63 Q CA -1.211 54.695 55.803 0.172 0.000 0.810 63 Q CB 2.175 30.979 28.738 0.109 0.000 1.342 63 Q HN 0.873 nan 8.270 nan 0.000 0.427 64 R N 1.506 122.187 120.500 0.303 0.000 2.638 64 R HA 0.069 4.410 4.340 0.001 0.000 0.268 64 R C 0.333 176.751 176.300 0.196 0.000 1.006 64 R CA 2.028 58.292 56.100 0.272 0.000 1.088 64 R CB -0.195 30.239 30.300 0.225 0.000 0.950 64 R HN 0.966 nan 8.270 nan 0.000 0.419 65 G N 2.309 111.211 108.800 0.169 0.000 2.141 65 G HA2 -0.253 3.708 3.960 0.001 0.000 0.231 65 G HA3 -0.253 3.708 3.960 0.001 0.000 0.231 65 G C -0.422 174.549 174.900 0.118 0.000 0.984 65 G CA 0.407 45.577 45.100 0.116 0.000 0.660 65 G HN 0.815 nan 8.290 nan 0.000 0.525 66 E N -0.610 119.689 120.200 0.164 0.000 2.393 66 E HA 0.703 5.054 4.350 0.001 0.000 0.273 66 E C -0.833 175.836 176.600 0.115 0.000 0.918 66 E CA -1.176 55.316 56.400 0.154 0.000 0.773 66 E CB 1.917 31.739 29.700 0.205 0.000 1.275 66 E HN 0.168 nan 8.360 nan 0.000 0.451 67 E N 1.453 121.681 120.200 0.047 0.000 2.204 67 E HA 0.185 4.536 4.350 0.001 0.000 0.276 67 E C -0.957 175.669 176.600 0.044 0.000 0.974 67 E CA -0.534 55.827 56.400 -0.066 0.000 0.815 67 E CB 1.184 30.854 29.700 -0.050 0.000 1.119 67 E HN 0.394 nan 8.360 nan 0.000 0.393 68 Q N 2.561 122.346 119.800 -0.025 0.000 2.456 68 Q HA 0.371 4.712 4.340 0.001 0.000 0.284 68 Q C -1.287 174.575 176.000 -0.230 0.000 1.061 68 Q CA -0.657 55.130 55.803 -0.027 0.000 0.799 68 Q CB 1.801 30.552 28.738 0.022 0.000 1.445 68 Q HN 0.509 nan 8.270 nan 0.000 0.411 69 F N 0.797 120.582 119.950 -0.275 0.000 2.458 69 F HA 0.534 5.061 4.527 0.001 0.000 0.330 69 F C -0.521 174.974 175.800 -0.508 0.000 1.082 69 F CA -0.502 57.373 58.000 -0.209 0.000 0.995 69 F CB 1.203 40.137 39.000 -0.111 0.000 1.170 69 F HN 0.349 nan 8.300 nan 0.000 0.478 70 Y N 0.283 120.743 120.300 0.265 0.000 2.477 70 Y HA 0.693 5.245 4.550 0.002 0.000 0.347 70 Y C 0.205 176.280 175.900 0.291 0.000 0.981 70 Y CA -1.349 56.889 58.100 0.230 0.000 1.033 70 Y CB 2.302 40.814 38.460 0.086 0.000 1.245 70 Y HN 0.658 nan 8.280 nan 0.000 0.455 71 G N 2.111 111.203 108.800 0.488 0.000 2.620 71 G HA2 0.725 4.686 3.960 0.001 0.000 0.301 71 G HA3 0.725 4.686 3.960 0.001 0.000 0.301 71 G C -1.820 173.452 174.900 0.619 0.000 1.347 71 G CA -0.850 44.467 45.100 0.362 0.000 0.971 71 G HN 0.593 nan 8.290 nan 0.000 0.488 72 F N -0.431 119.726 119.950 0.346 0.000 2.693 72 F HA 0.848 5.377 4.527 0.004 0.000 0.309 72 F C -0.339 175.622 175.800 0.268 0.000 1.129 72 F CA -1.668 56.555 58.000 0.371 0.000 0.948 72 F CB 1.319 40.631 39.000 0.520 0.000 1.315 72 F HN 0.788 nan 8.300 nan 0.000 0.447 73 A N 2.152 125.163 122.820 0.319 0.000 2.325 73 A HA 0.897 5.218 4.320 0.001 0.000 0.333 73 A C -1.345 176.595 177.584 0.593 0.000 1.155 73 A CA -0.609 51.475 52.037 0.079 0.000 0.814 73 A CB 0.808 19.473 19.000 -0.560 0.000 1.206 73 A HN 1.287 nan 8.150 nan 0.000 0.482 74 F N 0.101 120.227 119.950 0.292 0.000 2.643 74 F HA 0.875 5.403 4.527 0.003 0.000 0.314 74 F C -0.713 174.971 175.800 -0.194 0.000 1.096 74 F CA -1.028 57.005 58.000 0.054 0.000 0.953 74 F CB 1.641 40.584 39.000 -0.096 0.000 1.345 74 F HN 0.664 nan 8.300 nan 0.000 0.468 75 R N 3.379 123.570 120.500 -0.515 0.000 2.522 75 R HA 0.564 4.905 4.340 0.001 0.000 0.283 75 R C -2.047 174.101 176.300 -0.253 0.000 1.074 75 R CA -0.656 54.993 56.100 -0.753 0.000 0.925 75 R CB 1.731 31.084 30.300 -1.577 0.000 1.205 75 R HN 0.952 nan 8.270 nan 0.000 0.436 76 L N 2.826 123.911 121.223 -0.231 0.000 2.418 76 L HA 0.327 4.668 4.340 0.001 0.000 0.265 76 L C 0.774 177.653 176.870 0.015 0.000 1.143 76 L CA -0.654 54.079 54.840 -0.177 0.000 0.809 76 L CB 1.416 43.141 42.059 -0.556 0.000 1.124 76 L HN 0.779 nan 8.230 nan 0.000 0.456 77 S N -0.236 115.663 115.700 0.330 0.000 2.558 77 S HA -0.093 4.378 4.470 0.001 0.000 0.287 77 S C 0.954 175.615 174.600 0.102 0.000 1.321 77 S CA -0.062 58.313 58.200 0.293 0.000 1.048 77 S CB 0.705 64.125 63.200 0.366 0.000 0.844 77 S HN 0.828 nan 8.310 nan 0.000 0.512 78 E N 1.356 121.557 120.200 0.002 0.000 2.160 78 E HA -0.253 4.097 4.350 0.001 0.000 0.195 78 E C 0.708 177.357 176.600 0.082 0.000 0.991 78 E CA 1.650 58.058 56.400 0.012 0.000 0.810 78 E CB -0.249 29.435 29.700 -0.027 0.000 0.742 78 E HN 0.936 nan 8.360 nan 0.000 0.466 79 D N -0.386 120.069 120.400 0.091 0.000 2.370 79 D HA -0.090 4.550 4.640 0.001 0.000 0.230 79 D C -0.078 176.253 176.300 0.051 0.000 1.143 79 D CA -0.497 53.551 54.000 0.079 0.000 0.834 79 D CB -0.886 39.952 40.800 0.062 0.000 0.944 79 D HN 0.231 nan 8.370 nan 0.000 0.504 80 W N 1.909 123.110 121.300 -0.164 0.000 2.343 80 W HA 0.010 4.670 4.660 -0.001 0.000 0.337 80 W C -0.276 175.999 176.519 -0.406 0.000 1.320 80 W CA 0.211 57.341 57.345 -0.358 0.000 1.290 80 W CB 0.517 29.636 29.460 -0.568 0.000 1.206 80 W HN 0.094 nan 8.180 nan 0.000 0.565 81 Q N 6.167 125.528 119.800 -0.732 0.000 2.421 81 Q HA 0.173 4.514 4.340 0.001 0.000 0.242 81 Q C -0.963 174.772 176.000 -0.442 0.000 1.024 81 Q CA -0.597 54.962 55.803 -0.406 0.000 0.891 81 Q CB 0.141 28.697 28.738 -0.303 0.000 1.222 81 Q HN 0.299 nan 8.270 nan 0.000 0.483 82 F N 2.708 122.696 119.950 0.064 0.000 2.538 82 F HA 0.119 4.647 4.527 0.002 0.000 0.371 82 F C 0.713 176.582 175.800 0.115 0.000 1.087 82 F CA 0.559 58.687 58.000 0.213 0.000 1.250 82 F CB 0.591 39.743 39.000 0.253 0.000 1.110 82 F HN 0.370 nan 8.300 nan 0.000 0.570 83 Q N 4.553 124.544 119.800 0.318 0.000 2.418 83 Q HA 0.254 4.595 4.340 0.001 0.000 0.282 83 Q C -2.039 174.096 176.000 0.225 0.000 1.044 83 Q CA -1.795 54.141 55.803 0.222 0.000 0.813 83 Q CB 1.998 30.842 28.738 0.176 0.000 1.428 83 Q HN 0.190 nan 8.270 nan 0.000 0.402 84 P HA -0.122 nan 4.420 nan 0.000 0.226 84 P C -0.010 177.310 177.300 0.035 0.000 1.153 84 P CA 0.957 64.111 63.100 0.090 0.000 0.777 84 P CB 0.670 32.410 31.700 0.067 0.000 0.794 85 Q N -0.014 119.790 119.800 0.007 0.000 2.492 85 Q HA 0.213 4.554 4.340 0.001 0.000 0.238 85 Q C 0.484 176.376 176.000 -0.179 0.000 1.045 85 Q CA -0.007 55.709 55.803 -0.146 0.000 0.934 85 Q CB 0.287 28.865 28.738 -0.265 0.000 1.276 85 Q HN -0.016 nan 8.270 nan 0.000 0.521 86 S N 0.645 116.151 115.700 -0.323 0.000 2.523 86 S HA 0.273 4.743 4.470 0.001 0.000 0.275 86 S C -1.443 172.811 174.600 -0.577 0.000 1.281 86 S CA -0.429 57.606 58.200 -0.275 0.000 1.050 86 S CB 0.196 63.113 63.200 -0.472 0.000 0.937 86 S HN 0.381 nan 8.310 nan 0.000 0.492 87 Y N 3.740 124.024 120.300 -0.026 0.000 2.345 87 Y HA 0.362 4.913 4.550 0.001 0.000 0.331 87 Y C 0.357 176.263 175.900 0.009 0.000 0.959 87 Y CA -0.849 57.203 58.100 -0.079 0.000 1.204 87 Y CB 1.042 39.583 38.460 0.134 0.000 1.135 87 Y HN 0.719 nan 8.280 nan 0.000 0.477 88 N N 3.250 121.946 118.700 -0.006 0.000 2.529 88 N HA 0.295 5.035 4.740 0.001 0.000 0.278 88 N C 0.669 176.265 175.510 0.142 0.000 1.146 88 N CA -0.137 52.973 53.050 0.099 0.000 0.980 88 N CB 0.687 39.167 38.487 -0.011 0.000 1.124 88 N HN 0.711 nan 8.380 nan 0.000 0.458 89 I N -0.480 120.179 120.570 0.148 0.000 4.323 89 I HA 0.608 4.779 4.170 0.001 0.000 0.328 89 I C 0.107 176.245 176.117 0.035 0.000 1.310 89 I CA -0.318 61.048 61.300 0.110 0.000 1.186 89 I CB 0.390 38.351 38.000 -0.065 0.000 1.130 89 I HN 0.358 nan 8.210 nan 0.000 0.411 90 A N 1.658 124.495 122.820 0.027 0.000 2.604 90 A HA 0.783 5.104 4.320 0.001 0.000 0.295 90 A C -1.497 176.114 177.584 0.045 0.000 1.067 90 A CA -0.486 51.475 52.037 -0.127 0.000 0.683 90 A CB 1.411 20.273 19.000 -0.231 0.000 1.281 90 A HN 0.429 nan 8.150 nan 0.000 0.407 91 Q N 0.076 119.841 119.800 -0.057 0.000 2.527 91 Q HA 0.715 5.056 4.340 0.001 0.000 0.280 91 Q C -1.920 174.082 176.000 0.003 0.000 0.977 91 Q CA -0.707 55.161 55.803 0.107 0.000 0.837 91 Q CB 1.191 30.024 28.738 0.159 0.000 1.454 91 Q HN 0.488 nan 8.270 nan 0.000 0.387 92 F N 1.663 121.801 119.950 0.312 0.000 2.421 92 F HA 0.725 5.252 4.527 -0.000 0.000 0.337 92 F C -0.023 175.986 175.800 0.349 0.000 1.105 92 F CA -0.736 57.450 58.000 0.309 0.000 1.049 92 F CB 1.574 40.720 39.000 0.243 0.000 1.139 92 F HN 0.543 nan 8.300 nan 0.000 0.479 93 I N 2.220 123.120 120.570 0.549 0.000 2.680 93 I HA 0.707 4.877 4.170 0.001 0.000 0.291 93 I C -1.700 174.538 176.117 0.202 0.000 1.244 93 I CA -0.460 61.108 61.300 0.447 0.000 1.042 93 I CB 1.472 39.639 38.000 0.280 0.000 1.277 93 I HN 0.663 nan 8.210 nan 0.000 0.423 94 A N 4.938 127.641 122.820 -0.196 0.000 2.365 94 A HA 0.638 4.958 4.320 0.001 0.000 0.318 94 A C -1.160 176.097 177.584 -0.545 0.000 1.091 94 A CA -0.655 50.995 52.037 -0.645 0.000 0.763 94 A CB 1.411 19.486 19.000 -1.542 0.000 1.248 94 A HN 0.693 nan 8.150 nan 0.000 0.442 95 N N 0.736 118.889 118.700 -0.911 0.000 2.419 95 N HA 0.353 5.094 4.740 0.001 0.000 0.264 95 N C -0.531 174.539 175.510 -0.732 0.000 1.031 95 N CA -0.033 52.245 53.050 -1.287 0.000 0.951 95 N CB 0.451 37.777 38.487 -1.935 0.000 1.101 95 N HN 0.524 nan 8.380 nan 0.000 0.488 96 R N 3.715 123.885 120.500 -0.549 0.000 2.868 96 R HA 0.306 4.647 4.340 0.001 0.000 0.289 96 R C -2.345 173.783 176.300 -0.287 0.000 1.443 96 R CA -1.482 54.402 56.100 -0.360 0.000 1.651 96 R CB 0.993 31.138 30.300 -0.259 0.000 1.242 96 R HN 0.477 nan 8.270 nan 0.000 0.621 97 P HA 0.064 nan 4.420 nan 0.000 0.267 97 P C 0.774 177.975 177.300 -0.165 0.000 1.209 97 P CA 0.707 63.670 63.100 -0.228 0.000 0.763 97 P CB 1.075 32.642 31.700 -0.221 0.000 0.816 98 G N 2.708 111.426 108.800 -0.137 0.000 2.175 98 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 98 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 98 G C 1.099 175.929 174.900 -0.117 0.000 0.982 98 G CA 0.314 45.348 45.100 -0.110 0.000 0.641 98 G HN 0.646 nan 8.290 nan 0.000 0.527 99 A N 0.017 122.751 122.820 -0.143 0.000 1.898 99 A HA 0.437 4.758 4.320 0.001 0.000 0.216 99 A C 3.030 180.506 177.584 -0.180 0.000 1.181 99 A CA 2.660 54.598 52.037 -0.165 0.000 0.620 99 A CB -0.741 18.150 19.000 -0.181 0.000 0.819 99 A HN 2.516 nan 8.150 nan 0.000 0.442 100 G N -2.753 105.944 108.800 -0.171 0.000 2.159 100 G HA2 -0.264 3.696 3.960 0.001 0.000 0.256 100 G HA3 -0.264 3.696 3.960 0.001 0.000 0.256 100 G C 0.151 174.933 174.900 -0.197 0.000 0.977 100 G CA 0.232 45.243 45.100 -0.148 0.000 0.652 100 G HN 0.787 nan 8.290 nan 0.000 0.531 101 c N 0.647 119.038 118.600 -0.348 0.000 2.365 101 c HA 0.859 5.429 4.570 0.001 0.000 0.351 101 c C 1.512 175.404 174.090 -0.330 0.000 1.240 101 c CA 0.468 56.492 56.329 -0.507 0.000 2.062 101 c CB 0.454 42.240 42.510 -1.207 0.000 2.387 101 c HN 2.096 nan 8.230 nan 0.000 0.537 102 G N 2.515 111.238 108.800 -0.129 0.000 2.692 102 G HA2 0.017 3.978 3.960 0.001 0.000 0.248 102 G HA3 0.017 3.978 3.960 0.001 0.000 0.248 102 G C 0.884 175.805 174.900 0.036 0.000 1.340 102 G CA 0.103 45.232 45.100 0.048 0.000 0.896 102 G HN 1.439 nan 8.290 nan 0.000 0.570 103 G N -0.567 108.279 108.800 0.077 0.000 2.572 103 G HA2 0.362 4.323 3.960 0.001 0.000 0.216 103 G HA3 0.362 4.323 3.960 0.001 0.000 0.216 103 G C 0.546 175.483 174.900 0.061 0.000 1.133 103 G CA 2.081 47.217 45.100 0.060 0.000 0.791 103 G HN 1.451 nan 8.290 nan 0.000 0.538 104 D N -2.371 118.083 120.400 0.089 0.000 2.921 104 D HA 0.212 4.853 4.640 0.001 0.000 0.329 104 D C -0.494 175.857 176.300 0.084 0.000 1.293 104 D CA -0.676 53.381 54.000 0.094 0.000 0.964 104 D CB 0.097 40.995 40.800 0.163 0.000 1.435 104 D HN -0.210 nan 8.370 nan 0.000 0.548 105 D N -1.486 118.937 120.400 0.039 0.000 2.369 105 D HA 0.131 4.772 4.640 0.001 0.000 0.211 105 D C -0.462 175.766 176.300 -0.121 0.000 1.077 105 D CA -0.096 53.859 54.000 -0.074 0.000 0.842 105 D CB 0.072 40.759 40.800 -0.187 0.000 0.947 105 D HN 0.264 nan 8.370 nan 0.000 0.509 106 W N 1.400 122.687 121.300 -0.023 0.000 2.304 106 W HA 0.305 4.937 4.660 -0.047 0.000 0.313 106 W C 0.626 177.163 176.519 0.030 0.000 1.323 106 W CA -0.382 56.939 57.345 -0.039 0.000 1.223 106 W CB 0.685 30.106 29.460 -0.065 0.000 1.237 106 W HN -0.291 nan 8.180 nan 0.000 0.535 107 M N 7.828 127.566 119.600 0.229 0.000 2.093 107 M HA 0.309 4.790 4.480 0.001 0.000 0.297 107 M C -2.489 173.973 176.300 0.270 0.000 0.938 107 M CA -2.074 53.349 55.300 0.206 0.000 0.920 107 M CB 1.759 34.457 32.600 0.163 0.000 1.517 107 M HN 0.056 nan 8.290 nan 0.000 0.427 108 P HA 0.167 nan 4.420 nan 0.000 0.275 108 P C -0.581 176.894 177.300 0.291 0.000 1.227 108 P CA -0.057 63.221 63.100 0.297 0.000 0.781 108 P CB 1.119 32.949 31.700 0.216 0.000 0.906 109 S N 1.820 117.734 115.700 0.357 0.000 2.836 109 S HA 0.146 4.616 4.470 0.001 0.000 0.164 109 S C 0.571 175.340 174.600 0.281 0.000 0.714 109 S CA 0.157 58.488 58.200 0.218 0.000 0.906 109 S CB -1.139 62.034 63.200 -0.045 0.000 0.702 109 S HN 0.387 nan 8.310 nan 0.000 0.571 110 T N 2.960 117.745 114.554 0.385 0.000 2.901 110 T HA 0.549 4.899 4.350 0.001 0.000 0.301 110 T C -0.418 174.637 174.700 0.591 0.000 1.012 110 T CA 0.462 62.882 62.100 0.533 0.000 1.135 110 T CB -0.091 69.196 68.868 0.697 0.000 0.936 110 T HN 0.349 nan 8.240 nan 0.000 0.539 111 M N 3.360 123.296 119.600 0.560 0.000 2.572 111 M HA 0.571 5.052 4.480 0.001 0.000 0.299 111 M C -1.051 175.652 176.300 0.671 0.000 1.205 111 M CA -0.737 54.892 55.300 0.548 0.000 0.876 111 M CB 2.466 35.310 32.600 0.406 0.000 1.728 111 M HN 0.369 nan 8.290 nan 0.000 0.458 112 I N 1.422 122.336 120.570 0.572 0.000 2.466 112 I HA 0.636 4.807 4.170 0.001 0.000 0.289 112 I C -1.437 174.975 176.117 0.490 0.000 1.026 112 I CA -0.466 61.114 61.300 0.467 0.000 1.078 112 I CB 1.450 39.689 38.000 0.398 0.000 1.249 112 I HN 0.871 nan 8.210 nan 0.000 0.429 113 W N 6.463 127.828 121.300 0.109 0.000 3.042 113 W HA 0.731 5.394 4.660 0.005 0.000 0.342 113 W C -2.100 174.443 176.519 0.040 0.000 1.240 113 W CA -0.996 56.370 57.345 0.035 0.000 1.166 113 W CB 0.624 30.073 29.460 -0.017 0.000 1.469 113 W HN -0.023 nan 8.180 nan 0.000 0.579 114 I N 2.567 123.271 120.570 0.223 0.000 2.359 114 I HA 0.331 4.502 4.170 0.001 0.000 0.294 114 I C -0.465 175.779 176.117 0.213 0.000 0.987 114 I CA -0.671 60.724 61.300 0.157 0.000 1.225 114 I CB 1.043 39.155 38.000 0.186 0.000 1.366 114 I HN 0.691 nan 8.210 nan 0.000 0.466 115 Q N 6.116 125.932 119.800 0.027 0.000 2.292 115 Q HA 0.352 4.693 4.340 0.001 0.000 0.270 115 Q C -0.167 175.895 176.000 0.104 0.000 1.024 115 Q CA -0.398 55.383 55.803 -0.038 0.000 0.768 115 Q CB 1.601 29.969 28.738 -0.617 0.000 1.250 115 Q HN 0.695 nan 8.270 nan 0.000 0.447 116 N N 1.807 120.637 118.700 0.215 0.000 1.170 116 N HA -0.289 4.451 4.740 0.001 0.000 0.121 116 N C -0.048 175.693 175.510 0.386 0.000 0.786 116 N CA 1.862 55.076 53.050 0.273 0.000 0.876 116 N CB -0.982 37.596 38.487 0.152 0.000 1.094 116 N HN 0.913 nan 8.380 nan 0.000 0.586 117 N N 1.917 120.700 118.700 0.138 0.000 2.320 117 N HA 0.052 4.793 4.740 0.001 0.000 0.237 117 N C -0.779 174.732 175.510 0.001 0.000 1.129 117 N CA 0.294 53.328 53.050 -0.028 0.000 0.854 117 N CB 0.284 38.400 38.487 -0.618 0.000 1.083 117 N HN 0.320 nan 8.380 nan 0.000 0.504 118 Q N 0.599 120.450 119.800 0.084 0.000 2.337 118 Q HA 0.311 4.651 4.340 0.001 0.000 0.266 118 Q C -0.924 175.111 176.000 0.058 0.000 1.023 118 Q CA -0.872 54.954 55.803 0.039 0.000 0.829 118 Q CB 2.837 31.660 28.738 0.141 0.000 1.306 118 Q HN 0.232 nan 8.270 nan 0.000 0.449 119 L N 2.854 124.014 121.223 -0.104 0.000 2.360 119 L HA 0.214 4.554 4.340 0.001 0.000 0.276 119 L C -1.213 175.563 176.870 -0.156 0.000 1.121 119 L CA 0.404 55.165 54.840 -0.133 0.000 0.845 119 L CB -0.039 41.870 42.059 -0.250 0.000 1.143 119 L HN 0.472 nan 8.230 nan 0.000 0.452 120 Y N 3.137 123.059 120.300 -0.630 0.000 2.487 120 Y HA 0.625 5.176 4.550 0.001 0.000 0.337 120 Y C 0.472 175.827 175.900 -0.908 0.000 1.076 120 Y CA -0.405 57.126 58.100 -0.948 0.000 1.115 120 Y CB 2.225 39.583 38.460 -1.836 0.000 1.235 120 Y HN 0.649 nan 8.280 nan 0.000 0.468 121 S N 1.509 116.904 115.700 -0.507 0.000 2.794 121 S HA 0.809 5.279 4.470 0.001 0.000 0.299 121 S C -1.574 173.067 174.600 0.068 0.000 1.179 121 S CA -0.831 57.313 58.200 -0.093 0.000 0.838 121 S CB 1.688 65.028 63.200 0.233 0.000 1.206 121 S HN 0.765 nan 8.310 nan 0.000 0.523 122 R N -0.026 120.659 120.500 0.308 0.000 2.728 122 R HA 0.596 4.936 4.340 0.001 0.000 0.274 122 R C -1.986 174.314 176.300 0.000 0.000 1.030 122 R CA -0.903 55.248 56.100 0.085 0.000 0.876 122 R CB 0.433 30.892 30.300 0.266 0.000 1.259 122 R HN 0.706 nan 8.270 nan 0.000 0.468 123 Y N -1.643 118.503 120.300 -0.258 0.000 2.605 123 Y HA 0.822 5.372 4.550 0.000 0.000 0.343 123 Y C -1.299 174.543 175.900 -0.097 0.000 1.036 123 Y CA -1.403 56.567 58.100 -0.217 0.000 1.065 123 Y CB 1.565 39.718 38.460 -0.510 0.000 1.288 123 Y HN 0.298 nan 8.280 nan 0.000 0.481 124 V N 2.692 122.688 119.914 0.138 0.000 2.604 124 V HA 0.552 4.673 4.120 0.001 0.000 0.305 124 V C -1.108 175.070 176.094 0.141 0.000 1.043 124 V CA -0.609 61.733 62.300 0.070 0.000 0.888 124 V CB 1.503 33.349 31.823 0.039 0.000 0.995 124 V HN 0.993 nan 8.190 nan 0.000 0.429 125 N N 2.324 121.093 118.700 0.115 0.000 2.647 125 N HA 0.932 5.672 4.740 0.001 0.000 0.266 125 N C -0.198 175.382 175.510 0.116 0.000 1.373 125 N CA 0.066 53.195 53.050 0.132 0.000 0.807 125 N CB 2.092 40.670 38.487 0.151 0.000 1.513 125 N HN 1.144 nan 8.380 nan 0.000 0.505 126 G N -1.006 107.877 108.800 0.139 0.000 2.337 126 G HA2 -0.075 3.886 3.960 0.001 0.000 0.197 126 G HA3 -0.075 3.886 3.960 0.001 0.000 0.197 126 G C -0.473 174.564 174.900 0.229 0.000 1.238 126 G CA 0.311 45.511 45.100 0.167 0.000 1.119 126 G HN 1.035 nan 8.290 nan 0.000 0.514 127 H N -1.844 117.313 119.070 0.145 0.000 2.545 127 H HA 0.275 4.833 4.556 0.003 0.000 0.251 127 H C 1.197 176.651 175.328 0.209 0.000 0.934 127 H CA 1.253 57.386 56.048 0.143 0.000 1.116 127 H CB 0.084 29.903 29.762 0.095 0.000 1.439 127 H HN 1.198 nan 8.280 nan 0.000 0.445 128 Y N 1.565 121.876 120.300 0.018 0.000 3.007 128 Y HA -0.302 4.247 4.550 -0.002 0.000 0.212 128 Y C -0.326 175.486 175.900 -0.146 0.000 1.180 128 Y CA 1.386 59.467 58.100 -0.032 0.000 1.076 128 Y CB -0.958 37.504 38.460 0.004 0.000 1.254 128 Y HN 0.412 nan 8.280 nan 0.000 0.534 129 R N 1.378 121.731 120.500 -0.245 0.000 2.548 129 R HA 0.292 4.633 4.340 0.001 0.000 0.280 129 R C -0.755 175.519 176.300 -0.043 0.000 1.061 129 R CA -0.866 55.070 56.100 -0.273 0.000 0.915 129 R CB 1.066 31.078 30.300 -0.481 0.000 1.210 129 R HN 0.136 nan 8.270 nan 0.000 0.442 130 Q N 4.000 123.760 119.800 -0.067 0.000 2.304 130 Q HA 0.056 4.397 4.340 0.001 0.000 0.301 130 Q C -1.661 174.373 176.000 0.056 0.000 1.063 130 Q CA -0.709 55.089 55.803 -0.009 0.000 0.947 130 Q CB 0.763 29.476 28.738 -0.043 0.000 1.201 130 Q HN 0.494 nan 8.270 nan 0.000 0.389 131 P HA 0.125 nan 4.420 nan 0.000 0.249 131 P C -0.544 176.786 177.300 0.050 0.000 1.583 131 P CA -0.005 63.116 63.100 0.034 0.000 0.988 131 P CB 0.259 31.970 31.700 0.018 0.000 1.530 132 N N -0.098 118.667 118.700 0.109 0.000 2.621 132 N HA 0.092 4.833 4.740 0.001 0.000 0.271 132 N C -0.157 175.458 175.510 0.176 0.000 1.181 132 N CA -0.385 52.741 53.050 0.126 0.000 0.805 132 N CB -0.010 38.532 38.487 0.091 0.000 1.351 132 N HN -0.199 nan 8.380 nan 0.000 0.539 133 c N 1.811 120.460 118.600 0.081 0.000 2.573 133 c HA 0.383 4.953 4.570 0.001 0.000 0.273 133 c C 1.496 175.698 174.090 0.187 0.000 1.346 133 c CA -0.256 56.107 56.329 0.056 0.000 1.702 133 c CB -1.645 40.831 42.510 -0.056 0.000 1.751 133 c HN 0.770 nan 8.230 nan 0.000 0.583 134 G N 2.001 110.903 108.800 0.170 0.000 2.192 134 G HA2 0.296 4.256 3.960 0.001 0.000 0.258 134 G HA3 0.296 4.256 3.960 0.001 0.000 0.258 134 G C -0.003 175.022 174.900 0.209 0.000 1.185 134 G CA 0.041 45.240 45.100 0.164 0.000 0.976 134 G HN 0.831 nan 8.290 nan 0.000 0.446 135 R N 1.452 122.062 120.500 0.183 0.000 2.707 135 R HA 0.490 4.830 4.340 0.001 0.000 0.272 135 R C -1.376 174.967 176.300 0.071 0.000 1.011 135 R CA -1.060 55.121 56.100 0.136 0.000 0.893 135 R CB 1.490 31.856 30.300 0.111 0.000 1.233 135 R HN 0.448 nan 8.270 nan 0.000 0.464 136 N N 2.377 121.103 118.700 0.042 0.000 2.284 136 N HA 0.407 5.147 4.740 0.001 0.000 0.300 136 N C -1.151 174.337 175.510 -0.036 0.000 1.047 136 N CA -0.722 52.334 53.050 0.010 0.000 0.821 136 N CB 1.643 40.143 38.487 0.020 0.000 1.337 136 N HN 0.510 nan 8.380 nan 0.000 0.482 137 I N 3.153 123.685 120.570 -0.065 0.000 2.355 137 I HA 0.244 4.415 4.170 0.001 0.000 0.288 137 I C -0.359 175.648 176.117 -0.184 0.000 0.999 137 I CA -0.853 60.381 61.300 -0.110 0.000 1.163 137 I CB 1.794 39.758 38.000 -0.061 0.000 1.316 137 I HN 0.170 nan 8.210 nan 0.000 0.454 138 V N 5.618 125.290 119.914 -0.403 0.000 2.333 138 V HA 0.236 4.357 4.120 0.001 0.000 0.274 138 V C 0.379 176.212 176.094 -0.436 0.000 1.028 138 V CA -0.290 61.697 62.300 -0.521 0.000 0.851 138 V CB 1.149 32.374 31.823 -0.997 0.000 1.000 138 V HN 0.699 nan 8.190 nan 0.000 0.456 139 T N 6.245 120.693 114.554 -0.177 0.000 2.806 139 T HA 0.446 4.797 4.350 0.001 0.000 0.290 139 T C 0.107 174.724 174.700 -0.139 0.000 0.966 139 T CA -0.588 61.487 62.100 -0.042 0.000 1.060 139 T CB 0.597 69.553 68.868 0.148 0.000 0.927 139 T HN 0.391 nan 8.240 nan 0.000 0.485 140 R N 4.224 124.602 120.500 -0.203 0.000 2.310 140 R HA 0.355 4.695 4.340 0.001 0.000 0.316 140 R C -2.658 173.344 176.300 -0.496 0.000 1.004 140 R CA -2.308 53.611 56.100 -0.302 0.000 0.900 140 R CB 1.213 31.290 30.300 -0.371 0.000 1.152 140 R HN 0.463 nan 8.270 nan 0.000 0.513 141 P HA 0.192 nan 4.420 nan 0.000 0.280 141 P C -0.582 176.237 177.300 -0.802 0.000 1.272 141 P CA -0.412 61.968 63.100 -1.201 0.000 0.819 141 P CB 0.717 31.870 31.700 -0.911 0.000 1.122 142 N N -0.321 117.869 118.700 -0.850 0.000 2.727 142 N HA -0.150 4.591 4.740 0.001 0.000 0.249 142 N C 0.979 176.306 175.510 -0.304 0.000 1.048 142 N CA 0.409 53.228 53.050 -0.385 0.000 0.714 142 N CB -1.914 36.423 38.487 -0.250 0.000 0.959 142 N HN 0.452 nan 8.380 nan 0.000 0.544 143 L N -1.299 119.721 121.223 -0.339 0.000 2.083 143 L HA 0.039 4.379 4.340 0.001 0.000 0.209 143 L C 1.153 177.861 176.870 -0.271 0.000 1.083 143 L CA 1.623 56.307 54.840 -0.259 0.000 0.752 143 L CB -0.111 41.801 42.059 -0.244 0.000 0.899 143 L HN 0.474 nan 8.230 nan 0.000 0.433 144 A N -1.509 121.081 122.820 -0.384 0.000 2.577 144 A HA 0.504 4.824 4.320 0.001 0.000 0.297 144 A C -0.465 176.838 177.584 -0.467 0.000 1.060 144 A CA -0.583 51.149 52.037 -0.508 0.000 0.697 144 A CB 0.672 19.019 19.000 -1.089 0.000 1.281 144 A HN -0.086 nan 8.150 nan 0.000 0.402 145 T N 1.583 115.944 114.554 -0.322 0.000 2.834 145 T HA 0.433 4.784 4.350 0.001 0.000 0.298 145 T C 0.003 174.542 174.700 -0.267 0.000 0.966 145 T CA 0.141 62.102 62.100 -0.232 0.000 1.141 145 T CB 0.373 69.160 68.868 -0.135 0.000 0.905 145 T HN 0.650 nan 8.240 nan 0.000 0.535 146 V N 4.483 124.281 119.914 -0.192 0.000 2.347 146 V HA 0.366 4.486 4.120 0.001 0.000 0.280 146 V C 0.534 176.675 176.094 0.079 0.000 1.021 146 V CA -0.968 61.260 62.300 -0.121 0.000 0.847 146 V CB 1.312 33.141 31.823 0.010 0.000 0.990 146 V HN 1.063 nan 8.190 nan 0.000 0.444 147 S N 4.445 120.269 115.700 0.207 0.000 2.565 147 S HA 0.746 5.216 4.470 0.001 0.000 0.274 147 S C 0.218 175.048 174.600 0.382 0.000 1.309 147 S CA -0.234 58.148 58.200 0.304 0.000 1.043 147 S CB 1.514 64.866 63.200 0.255 0.000 0.939 147 S HN 1.166 nan 8.310 nan 0.000 0.504 148 A N 2.125 125.168 122.820 0.372 0.000 2.332 148 A HA 0.655 4.976 4.320 0.001 0.000 0.258 148 A C 1.436 179.038 177.584 0.030 0.000 1.087 148 A CA -0.181 51.970 52.037 0.190 0.000 0.802 148 A CB -0.962 18.192 19.000 0.256 0.000 1.042 148 A HN 2.438 nan 8.150 nan 0.000 0.489 149 G N -1.025 107.712 108.800 -0.105 0.000 2.168 149 G HA2 0.200 4.161 3.960 0.001 0.000 0.257 149 G HA3 0.200 4.161 3.960 0.001 0.000 0.257 149 G C 0.330 175.056 174.900 -0.290 0.000 0.997 149 G CA 0.745 45.723 45.100 -0.204 0.000 0.708 149 G HN 2.252 nan 8.290 nan 0.000 0.520 150 A N -1.042 121.552 122.820 -0.378 0.000 2.414 150 A HA 0.671 4.992 4.320 0.001 0.000 0.306 150 A C -0.378 176.741 177.584 -0.775 0.000 1.054 150 A CA -0.796 50.962 52.037 -0.463 0.000 0.724 150 A CB 0.918 19.697 19.000 -0.369 0.000 1.267 150 A HN 0.636 nan 8.150 nan 0.000 0.418 151 W N 2.733 123.728 121.300 -0.508 0.000 2.308 151 W HA 0.355 5.015 4.660 0.000 0.000 0.324 151 W C 0.449 176.464 176.519 -0.841 0.000 1.387 151 W CA 0.920 57.930 57.345 -0.558 0.000 1.250 151 W CB 0.431 29.766 29.460 -0.208 0.000 1.257 151 W HN 0.554 nan 8.180 nan 0.000 0.554 152 H N 2.599 121.357 119.070 -0.520 0.000 2.573 152 H HA 0.585 5.142 4.556 0.001 0.000 0.351 152 H C -0.488 174.449 175.328 -0.653 0.000 1.163 152 H CA -1.050 54.555 56.048 -0.737 0.000 1.205 152 H CB 1.815 30.962 29.762 -1.026 0.000 1.605 152 H HN 0.158 nan 8.280 nan 0.000 0.525 153 R N 0.714 120.915 120.500 -0.498 0.000 2.513 153 R HA 0.480 4.821 4.340 0.001 0.000 0.301 153 R C -1.149 174.973 176.300 -0.297 0.000 0.968 153 R CA -0.622 55.246 56.100 -0.386 0.000 0.872 153 R CB 2.000 32.108 30.300 -0.320 0.000 1.177 153 R HN 0.237 nan 8.270 nan 0.000 0.444 154 V N 3.637 123.371 119.914 -0.300 0.000 2.495 154 V HA 0.580 4.700 4.120 0.001 0.000 0.298 154 V C -0.650 175.403 176.094 -0.068 0.000 1.031 154 V CA -0.792 61.405 62.300 -0.172 0.000 0.871 154 V CB 2.108 33.664 31.823 -0.444 0.000 0.988 154 V HN 0.451 nan 8.190 nan 0.000 0.432 155 V N 6.175 126.182 119.914 0.156 0.000 2.588 155 V HA 0.553 4.673 4.120 0.001 0.000 0.304 155 V C -0.489 175.851 176.094 0.409 0.000 1.042 155 V CA -0.542 61.873 62.300 0.191 0.000 0.877 155 V CB 1.902 33.663 31.823 -0.104 0.000 0.996 155 V HN 0.658 nan 8.190 nan 0.000 0.425 156 L N 4.225 125.676 121.223 0.380 0.000 2.329 156 L HA 0.667 5.007 4.340 0.001 0.000 0.279 156 L C -0.343 176.658 176.870 0.219 0.000 1.014 156 L CA -0.434 54.586 54.840 0.299 0.000 0.814 156 L CB 1.792 44.019 42.059 0.280 0.000 1.257 156 L HN 0.653 nan 8.230 nan 0.000 0.424 157 Q N 4.208 124.053 119.800 0.075 0.000 2.357 157 Q HA 0.630 4.971 4.340 0.001 0.000 0.266 157 Q C -1.578 174.234 176.000 -0.314 0.000 1.021 157 Q CA -0.410 55.184 55.803 -0.348 0.000 0.784 157 Q CB 1.657 30.192 28.738 -0.338 0.000 1.243 157 Q HN 0.643 nan 8.270 nan 0.000 0.465 158 I N 3.625 123.906 120.570 -0.481 0.000 2.499 158 I HA 0.355 4.525 4.170 0.001 0.000 0.288 158 I C -0.660 174.845 176.117 -1.020 0.000 1.048 158 I CA -0.803 60.003 61.300 -0.824 0.000 1.062 158 I CB 2.166 39.345 38.000 -1.368 0.000 1.238 158 I HN 0.447 nan 8.210 nan 0.000 0.426 159 K N 6.449 126.139 120.400 -1.183 0.000 2.264 159 K HA 0.287 4.608 4.320 0.001 0.000 0.277 159 K C -1.406 174.716 176.600 -0.798 0.000 1.067 159 K CA -0.481 55.196 56.287 -1.016 0.000 0.900 159 K CB 0.647 32.333 32.500 -1.357 0.000 1.124 159 K HN 0.466 nan 8.250 nan 0.000 0.469 160 W N 4.033 125.095 121.300 -0.395 0.000 2.481 160 W HA 0.361 5.024 4.660 0.006 0.000 0.320 160 W C 0.062 176.451 176.519 -0.216 0.000 1.209 160 W CA -0.482 56.629 57.345 -0.391 0.000 1.400 160 W CB 0.983 30.159 29.460 -0.473 0.000 1.361 160 W HN 0.544 nan 8.180 nan 0.000 0.456 161 A N 1.767 124.582 122.820 -0.008 0.000 2.515 161 A HA 0.549 4.870 4.320 0.001 0.000 0.298 161 A C 0.566 178.168 177.584 0.031 0.000 1.059 161 A CA -0.457 51.584 52.037 0.007 0.000 0.698 161 A CB 1.334 20.299 19.000 -0.057 0.000 1.289 161 A HN 0.550 nan 8.150 nan 0.000 0.404 162 S N 0.377 116.115 115.700 0.064 0.000 2.517 162 S HA 0.122 4.593 4.470 0.001 0.000 0.214 162 S C 0.164 174.799 174.600 0.058 0.000 0.991 162 S CA 0.311 58.557 58.200 0.077 0.000 0.906 162 S CB -0.295 62.971 63.200 0.110 0.000 0.789 162 S HN 0.656 nan 8.310 nan 0.000 0.513 163 D N 3.640 124.064 120.400 0.040 0.000 2.363 163 D HA 0.118 4.758 4.640 0.001 0.000 0.240 163 D C 0.889 177.200 176.300 0.018 0.000 1.236 163 D CA 0.082 54.101 54.000 0.031 0.000 0.927 163 D CB 0.255 41.070 40.800 0.024 0.000 1.150 163 D HN 0.397 nan 8.370 nan 0.000 0.458 164 N N -0.637 118.077 118.700 0.023 0.000 2.482 164 N HA -0.088 4.653 4.740 0.001 0.000 0.220 164 N C 0.330 175.854 175.510 0.023 0.000 1.255 164 N CA 0.122 53.184 53.050 0.021 0.000 0.850 164 N CB -0.561 37.945 38.487 0.032 0.000 1.127 164 N HN 0.321 nan 8.380 nan 0.000 0.475 165 T N -5.548 109.012 114.554 0.010 0.000 3.054 165 T HA 0.338 4.688 4.350 0.001 0.000 0.255 165 T C 0.914 175.602 174.700 -0.021 0.000 1.035 165 T CA -0.228 61.886 62.100 0.022 0.000 0.941 165 T CB -0.021 68.861 68.868 0.023 0.000 1.026 165 T HN 0.165 nan 8.240 nan 0.000 0.533 166 G N 1.026 109.766 108.800 -0.099 0.000 2.616 166 G HA2 0.549 4.509 3.960 0.001 0.000 0.268 166 G HA3 0.549 4.509 3.960 0.001 0.000 0.268 166 G C -0.887 173.895 174.900 -0.196 0.000 1.213 166 G CA -0.849 44.092 45.100 -0.266 0.000 0.926 166 G HN 0.617 nan 8.290 nan 0.000 0.523 167 Y N -3.126 117.008 120.300 -0.275 0.000 2.670 167 Y HA 0.741 5.292 4.550 0.002 0.000 0.334 167 Y C -1.632 174.051 175.900 -0.362 0.000 1.185 167 Y CA -2.695 55.199 58.100 -0.342 0.000 1.053 167 Y CB 1.785 40.023 38.460 -0.371 0.000 1.298 167 Y HN 0.543 nan 8.280 nan 0.000 0.459 168 F N 1.653 121.422 119.950 -0.301 0.000 2.915 168 F HA 0.632 5.159 4.527 0.000 0.000 0.350 168 F C -1.708 173.985 175.800 -0.177 0.000 1.248 168 F CA -0.749 57.069 58.000 -0.304 0.000 1.084 168 F CB 1.243 40.016 39.000 -0.378 0.000 1.391 168 F HN 0.567 nan 8.300 nan 0.000 0.548 169 K N 7.304 127.463 120.400 -0.401 0.000 2.378 169 K HA 0.769 5.090 4.320 0.001 0.000 0.252 169 K C -1.337 175.085 176.600 -0.296 0.000 0.931 169 K CA -0.779 55.294 56.287 -0.357 0.000 0.794 169 K CB 3.007 35.342 32.500 -0.274 0.000 1.181 169 K HN 0.506 nan 8.250 nan 0.000 0.425 170 I N 1.477 121.867 120.570 -0.300 0.000 2.619 170 I HA 0.416 4.587 4.170 0.001 0.000 0.292 170 I C -0.913 175.179 176.117 -0.042 0.000 1.100 170 I CA -0.810 60.466 61.300 -0.039 0.000 1.043 170 I CB 1.765 39.725 38.000 -0.067 0.000 1.239 170 I HN 0.421 nan 8.210 nan 0.000 0.420 171 W N 5.163 126.562 121.300 0.164 0.000 2.666 171 W HA 0.478 5.138 4.660 0.000 0.000 0.334 171 W C -1.169 175.493 176.519 0.238 0.000 1.051 171 W CA -0.698 56.778 57.345 0.217 0.000 1.224 171 W CB 2.349 32.002 29.460 0.322 0.000 1.405 171 W HN 0.264 nan 8.180 nan 0.000 0.513 172 F N 3.632 123.741 119.950 0.264 0.000 2.536 172 F HA 0.192 4.719 4.527 0.000 0.000 0.322 172 F C 0.106 176.003 175.800 0.162 0.000 1.144 172 F CA -0.538 57.558 58.000 0.160 0.000 0.924 172 F CB 0.869 39.914 39.000 0.076 0.000 1.181 172 F HN 0.345 nan 8.300 nan 0.000 0.438 173 D N 4.470 124.650 120.400 -0.368 0.000 2.701 173 D HA -0.170 4.471 4.640 0.001 0.000 0.235 173 D C 1.162 177.498 176.300 0.060 0.000 1.155 173 D CA 1.934 55.817 54.000 -0.195 0.000 0.649 173 D CB -1.143 39.532 40.800 -0.210 0.000 1.050 173 D HN 1.267 nan 8.370 nan 0.000 0.425 174 G N -2.045 106.856 108.800 0.168 0.000 2.175 174 G HA2 -0.037 3.924 3.960 0.001 0.000 0.244 174 G HA3 -0.037 3.924 3.960 0.001 0.000 0.244 174 G C 0.344 175.445 174.900 0.334 0.000 0.982 174 G CA 0.392 45.637 45.100 0.242 0.000 0.641 174 G HN 1.268 nan 8.290 nan 0.000 0.527 175 A N -0.007 123.024 122.820 0.351 0.000 2.330 175 A HA 0.763 5.084 4.320 0.001 0.000 0.327 175 A C 0.205 177.937 177.584 0.246 0.000 1.155 175 A CA -0.004 52.211 52.037 0.297 0.000 0.803 175 A CB 0.975 20.083 19.000 0.181 0.000 1.208 175 A HN 0.522 nan 8.150 nan 0.000 0.477 176 K N 1.595 121.981 120.400 -0.024 0.000 2.412 176 K HA 0.258 4.579 4.320 0.001 0.000 0.284 176 K C 0.711 177.155 176.600 -0.260 0.000 1.046 176 K CA 0.356 56.281 56.287 -0.604 0.000 0.999 176 K CB 0.432 32.540 32.500 -0.653 0.000 0.941 176 K HN 0.730 nan 8.250 nan 0.000 0.474 177 V N 0.738 120.522 119.914 -0.217 0.000 3.604 177 V HA 0.276 4.397 4.120 0.001 0.000 0.277 177 V C -0.341 175.725 176.094 -0.048 0.000 1.399 177 V CA -0.019 62.234 62.300 -0.080 0.000 1.034 177 V CB -0.320 31.502 31.823 -0.001 0.000 0.824 177 V HN 0.861 nan 8.190 nan 0.000 0.439 178 H N 1.020 119.933 119.070 -0.261 0.000 3.086 178 H HA 0.671 5.228 4.556 0.002 0.000 0.353 178 H C -1.233 173.920 175.328 -0.291 0.000 1.134 178 H CA 0.037 55.960 56.048 -0.208 0.000 1.248 178 H CB 1.809 31.495 29.762 -0.128 0.000 1.878 178 H HN 0.576 nan 8.280 nan 0.000 0.527 179 E N 4.633 124.441 120.200 -0.653 0.000 2.335 179 E HA 0.391 4.741 4.350 0.001 0.000 0.280 179 E C -1.639 174.633 176.600 -0.546 0.000 0.918 179 E CA -0.900 55.176 56.400 -0.539 0.000 0.765 179 E CB 2.664 32.121 29.700 -0.406 0.000 1.218 179 E HN 0.712 nan 8.360 nan 0.000 0.425 180 E N 2.587 122.489 120.200 -0.497 0.000 2.366 180 E HA 0.453 4.803 4.350 0.001 0.000 0.278 180 E C -1.612 174.706 176.600 -0.470 0.000 0.923 180 E CA -0.810 55.405 56.400 -0.308 0.000 0.761 180 E CB 1.419 31.070 29.700 -0.082 0.000 1.231 180 E HN 0.471 nan 8.360 nan 0.000 0.443 181 Y N 0.361 120.651 120.300 -0.017 0.000 2.630 181 Y HA 0.352 4.903 4.550 0.002 0.000 0.337 181 Y C 0.231 176.143 175.900 0.019 0.000 1.051 181 Y CA -1.013 57.099 58.100 0.019 0.000 1.121 181 Y CB 1.471 39.913 38.460 -0.029 0.000 1.299 181 Y HN 0.621 nan 8.280 nan 0.000 0.498 182 N N -0.112 118.716 118.700 0.214 0.000 2.714 182 N HA -0.136 4.605 4.740 0.001 0.000 0.253 182 N C -1.295 174.242 175.510 0.046 0.000 1.024 182 N CA 0.958 54.074 53.050 0.111 0.000 0.726 182 N CB -1.506 37.041 38.487 0.101 0.000 0.908 182 N HN 0.421 nan 8.380 nan 0.000 0.542 183 V N -3.998 115.905 119.914 -0.019 0.000 2.962 183 V HA 0.932 5.053 4.120 0.001 0.000 0.313 183 V C 0.322 176.336 176.094 -0.132 0.000 1.099 183 V CA -1.119 61.136 62.300 -0.074 0.000 0.971 183 V CB 2.298 34.020 31.823 -0.168 0.000 1.028 183 V HN 0.296 nan 8.190 nan 0.000 0.430 184 A N 1.831 124.610 122.820 -0.068 0.000 2.354 184 A HA 0.604 4.925 4.320 0.001 0.000 0.281 184 A C 0.977 178.489 177.584 -0.121 0.000 1.174 184 A CA 0.292 52.299 52.037 -0.050 0.000 0.828 184 A CB 0.297 19.323 19.000 0.043 0.000 1.099 184 A HN 1.542 nan 8.150 nan 0.000 0.516 185 T N -0.858 113.584 114.554 -0.186 0.000 3.054 185 T HA 0.339 4.690 4.350 0.001 0.000 0.255 185 T C 0.575 175.318 174.700 0.072 0.000 1.035 185 T CA 0.632 62.581 62.100 -0.252 0.000 0.941 185 T CB 0.035 68.619 68.868 -0.474 0.000 1.026 185 T HN 0.695 nan 8.240 nan 0.000 0.533 186 T N 1.372 115.993 114.554 0.112 0.000 2.816 186 T HA 0.569 4.919 4.350 0.001 0.000 0.299 186 T C -0.850 173.941 174.700 0.152 0.000 1.230 186 T CA -0.354 61.830 62.100 0.139 0.000 1.007 186 T CB 1.590 70.550 68.868 0.153 0.000 1.289 186 T HN 0.403 nan 8.240 nan 0.000 0.508 187 V N 1.362 121.386 119.914 0.183 0.000 3.051 187 V HA 0.417 4.537 4.120 0.001 0.000 0.306 187 V C 0.628 176.836 176.094 0.190 0.000 1.083 187 V CA -0.267 62.148 62.300 0.192 0.000 1.104 187 V CB 0.512 32.461 31.823 0.209 0.000 1.027 187 V HN 0.922 nan 8.190 nan 0.000 0.483 188 D N 1.020 121.532 120.400 0.187 0.000 3.032 188 D HA 0.185 4.825 4.640 0.001 0.000 0.241 188 D C -0.129 176.269 176.300 0.163 0.000 1.196 188 D CA -0.112 53.996 54.000 0.180 0.000 0.927 188 D CB -0.586 40.332 40.800 0.196 0.000 1.129 188 D HN 0.924 nan 8.370 nan 0.000 0.458 189 D N -1.666 118.818 120.400 0.141 0.000 2.781 189 D HA 0.276 4.917 4.640 0.001 0.000 0.295 189 D C -0.423 175.940 176.300 0.106 0.000 1.143 189 D CA -0.736 53.323 54.000 0.099 0.000 1.076 189 D CB 0.454 41.279 40.800 0.041 0.000 1.444 189 D HN -0.218 nan 8.370 nan 0.000 0.567 190 D N -0.536 119.898 120.400 0.057 0.000 2.593 190 D HA 0.189 4.829 4.640 0.001 0.000 0.241 190 D C -0.236 176.060 176.300 -0.007 0.000 1.257 190 D CA -0.234 53.795 54.000 0.050 0.000 0.828 190 D CB 0.275 41.097 40.800 0.036 0.000 1.049 190 D HN 0.247 nan 8.370 nan 0.000 0.490 191 S N 0.167 115.836 115.700 -0.051 0.000 2.563 191 S HA 0.135 4.605 4.470 0.001 0.000 0.284 191 S C 0.603 175.086 174.600 -0.195 0.000 1.331 191 S CA -0.384 57.693 58.200 -0.206 0.000 1.047 191 S CB 1.690 64.636 63.200 -0.423 0.000 0.859 191 S HN -0.023 nan 8.310 nan 0.000 0.514 192 V N 3.424 123.188 119.914 -0.251 0.000 2.364 192 V HA 0.311 4.431 4.120 0.001 0.000 0.272 192 V C -0.427 175.472 176.094 -0.325 0.000 1.036 192 V CA -0.324 61.853 62.300 -0.205 0.000 0.880 192 V CB -0.160 31.585 31.823 -0.130 0.000 0.991 192 V HN 0.679 nan 8.190 nan 0.000 0.460 193 F N 3.103 122.750 119.950 -0.505 0.000 2.394 193 F HA 0.396 4.927 4.527 0.007 0.000 0.340 193 F C 0.996 176.700 175.800 -0.159 0.000 1.105 193 F CA -0.260 57.481 58.000 -0.430 0.000 1.124 193 F CB 1.069 39.519 39.000 -0.917 0.000 1.145 193 F HN 0.476 nan 8.300 nan 0.000 0.505 194 Q N 2.446 122.326 119.800 0.133 0.000 2.394 194 Q HA 0.195 4.536 4.340 0.001 0.000 0.248 194 Q C -1.078 175.093 176.000 0.286 0.000 0.992 194 Q CA -0.312 55.583 55.803 0.153 0.000 0.888 194 Q CB 0.960 29.751 28.738 0.089 0.000 1.257 194 Q HN 0.501 nan 8.270 nan 0.000 0.462 195 F N 1.887 121.866 119.950 0.048 0.000 2.402 195 F HA 0.397 4.925 4.527 0.001 0.000 0.355 195 F C -0.802 174.919 175.800 -0.132 0.000 1.123 195 F CA -0.873 56.999 58.000 -0.213 0.000 1.021 195 F CB 0.706 39.703 39.000 -0.004 0.000 1.160 195 F HN 0.358 nan 8.300 nan 0.000 0.451 196 R N 5.040 125.209 120.500 -0.552 0.000 2.589 196 R HA 0.727 5.068 4.340 0.001 0.000 0.293 196 R C -1.155 174.608 176.300 -0.894 0.000 0.963 196 R CA -1.193 54.546 56.100 -0.601 0.000 0.905 196 R CB 2.334 32.423 30.300 -0.352 0.000 1.144 196 R HN 0.512 nan 8.270 nan 0.000 0.459 197 V N -1.127 118.222 119.914 -0.942 0.000 2.628 197 V HA 1.021 5.142 4.120 0.001 0.000 0.306 197 V C 0.028 175.517 176.094 -1.009 0.000 1.045 197 V CA -0.346 61.348 62.300 -1.010 0.000 0.905 197 V CB 1.524 32.682 31.823 -1.108 0.000 0.997 197 V HN 0.976 nan 8.190 nan 0.000 0.436 198 G N 2.444 110.716 108.800 -0.880 0.000 2.350 198 G HA2 0.422 4.383 3.960 0.001 0.000 0.304 198 G HA3 0.422 4.383 3.960 0.001 0.000 0.304 198 G C -1.825 173.035 174.900 -0.067 0.000 1.421 198 G CA -0.532 44.215 45.100 -0.589 0.000 0.934 198 G HN 1.620 nan 8.290 nan 0.000 0.632 199 L N 1.218 122.471 121.223 0.050 0.000 2.315 199 L HA 0.723 5.063 4.340 0.001 0.000 0.283 199 L C -0.819 176.113 176.870 0.104 0.000 1.089 199 L CA -0.958 53.946 54.840 0.107 0.000 0.833 199 L CB 0.319 42.423 42.059 0.075 0.000 1.170 199 L HN 0.711 nan 8.230 nan 0.000 0.442 200 Y N 5.544 125.799 120.300 -0.075 0.000 2.447 200 Y HA 0.636 5.189 4.550 0.006 0.000 0.325 200 Y C -0.256 175.495 175.900 -0.249 0.000 0.976 200 Y CA -1.767 56.222 58.100 -0.186 0.000 1.280 200 Y CB 1.091 39.430 38.460 -0.201 0.000 1.104 200 Y HN 0.712 nan 8.280 nan 0.000 0.486 201 A N 5.935 128.567 122.820 -0.312 0.000 3.004 201 A HA 0.153 4.474 4.320 0.001 0.000 0.286 201 A C 0.816 177.946 177.584 -0.757 0.000 1.632 201 A CA -0.116 51.469 52.037 -0.753 0.000 1.339 201 A CB -0.909 17.298 19.000 -1.322 0.000 1.136 201 A HN 0.852 nan 8.150 nan 0.000 0.577 202 N N 0.606 118.699 118.700 -1.012 0.000 2.270 202 N HA -0.120 4.621 4.740 0.001 0.000 0.181 202 N C 1.218 176.469 175.510 -0.432 0.000 1.016 202 N CA 1.737 54.229 53.050 -0.930 0.000 0.870 202 N CB -0.594 37.094 38.487 -1.331 0.000 0.979 202 N HN 0.312 nan 8.380 nan 0.000 0.431 203 S N 0.058 115.446 115.700 -0.519 0.000 2.423 203 S HA -0.024 4.447 4.470 0.001 0.000 0.231 203 S C 1.183 175.698 174.600 -0.141 0.000 1.014 203 S CA 0.411 58.404 58.200 -0.345 0.000 0.965 203 S CB -0.322 62.620 63.200 -0.430 0.000 0.785 203 S HN 0.395 nan 8.310 nan 0.000 0.495 204 W N 1.750 122.866 121.300 -0.307 0.000 2.335 204 W HA -0.099 4.559 4.660 -0.002 0.000 0.311 204 W C 2.483 179.061 176.519 0.099 0.000 1.213 204 W CA 1.040 58.286 57.345 -0.164 0.000 1.274 204 W CB -1.487 27.828 29.460 -0.241 0.000 1.148 204 W HN 0.505 nan 8.180 nan 0.000 0.498 205 H N 0.372 119.645 119.070 0.338 0.000 2.317 205 H HA -0.092 4.466 4.556 0.004 0.000 0.304 205 H C 1.357 176.733 175.328 0.080 0.000 1.067 205 H CA 1.845 58.040 56.048 0.245 0.000 1.352 205 H CB -0.373 29.523 29.762 0.223 0.000 1.398 205 H HN -0.057 nan 8.280 nan 0.000 0.510 206 D N 0.726 121.184 120.400 0.097 0.000 2.182 206 D HA -0.123 4.517 4.640 0.001 0.000 0.201 206 D C 1.404 177.641 176.300 -0.105 0.000 0.986 206 D CA 1.240 55.233 54.000 -0.011 0.000 0.847 206 D CB -0.235 40.556 40.800 -0.015 0.000 0.942 206 D HN 0.468 nan 8.370 nan 0.000 0.467 207 D N -1.373 118.950 120.400 -0.128 0.000 2.346 207 D HA 0.156 4.797 4.640 0.001 0.000 0.206 207 D C 1.650 177.914 176.300 -0.060 0.000 1.001 207 D CA 0.917 54.823 54.000 -0.156 0.000 0.871 207 D CB 0.483 41.054 40.800 -0.381 0.000 0.943 207 D HN 0.257 nan 8.370 nan 0.000 0.518 208 G N 1.040 109.810 108.800 -0.049 0.000 2.179 208 G HA2 -0.233 3.728 3.960 0.001 0.000 0.260 208 G HA3 -0.233 3.728 3.960 0.001 0.000 0.260 208 G C 0.295 175.312 174.900 0.195 0.000 0.977 208 G CA 0.622 45.764 45.100 0.069 0.000 0.641 208 G HN 0.617 nan 8.290 nan 0.000 0.533 209 H N -2.661 116.434 119.070 0.042 0.000 2.950 209 H HA 0.589 5.146 4.556 0.002 0.000 0.307 209 H C -0.960 174.226 175.328 -0.238 0.000 1.403 209 H CA -0.668 55.359 56.048 -0.036 0.000 1.145 209 H CB 0.743 30.472 29.762 -0.055 0.000 1.844 209 H HN 0.431 nan 8.280 nan 0.000 0.515 210 M N 2.012 121.267 119.600 -0.574 0.000 2.268 210 M HA 0.367 4.847 4.480 0.001 0.000 0.344 210 M C -1.095 175.068 176.300 -0.229 0.000 1.106 210 M CA -0.344 54.533 55.300 -0.705 0.000 1.010 210 M CB 1.431 33.057 32.600 -1.624 0.000 1.649 210 M HN 0.651 nan 8.290 nan 0.000 0.443 211 T N 4.107 118.617 114.554 -0.073 0.000 2.817 211 T HA 0.645 4.996 4.350 0.001 0.000 0.293 211 T C 0.314 175.010 174.700 -0.006 0.000 0.964 211 T CA 0.671 62.784 62.100 0.022 0.000 1.085 211 T CB 0.936 69.839 68.868 0.058 0.000 0.921 211 T HN 1.081 nan 8.240 nan 0.000 0.502 212 G N 2.640 111.428 108.800 -0.019 0.000 2.660 212 G HA2 -0.169 3.792 3.960 0.001 0.000 0.215 212 G HA3 -0.169 3.792 3.960 0.001 0.000 0.215 212 G C 0.450 175.311 174.900 -0.066 0.000 1.345 212 G CA 0.047 45.129 45.100 -0.029 0.000 0.877 212 G HN 1.172 nan 8.290 nan 0.000 0.549 213 T N -3.229 111.288 114.554 -0.062 0.000 3.111 213 T HA 0.464 4.814 4.350 0.001 0.000 0.284 213 T C 0.732 175.395 174.700 -0.062 0.000 0.983 213 T CA 1.041 63.104 62.100 -0.061 0.000 0.900 213 T CB 0.598 69.444 68.868 -0.037 0.000 1.132 213 T HN 0.739 nan 8.240 nan 0.000 0.531 214 Q N 1.159 120.908 119.800 -0.086 0.000 2.655 214 Q HA 0.514 4.855 4.340 0.001 0.000 0.228 214 Q C 1.215 177.199 176.000 -0.026 0.000 1.186 214 Q CA -0.491 55.260 55.803 -0.087 0.000 1.004 214 Q CB 0.035 28.642 28.738 -0.219 0.000 1.242 214 Q HN 0.520 nan 8.270 nan 0.000 0.558 215 G N 2.467 111.268 108.800 0.001 0.000 2.744 215 G HA2 -0.112 3.848 3.960 0.001 0.000 0.211 215 G HA3 -0.112 3.848 3.960 0.001 0.000 0.211 215 G C -0.153 174.883 174.900 0.226 0.000 1.143 215 G CA -0.042 45.053 45.100 -0.008 0.000 0.788 215 G HN 0.537 nan 8.290 nan 0.000 0.534 216 F N 2.363 122.338 119.950 0.042 0.000 2.375 216 F HA 0.622 5.149 4.527 -0.000 0.000 0.361 216 F C -0.226 175.579 175.800 0.009 0.000 1.117 216 F CA -1.844 56.194 58.000 0.064 0.000 1.037 216 F CB 0.880 39.893 39.000 0.021 0.000 1.192 216 F HN -0.248 nan 8.300 nan 0.000 0.452 217 R N 5.205 125.474 120.500 -0.385 0.000 2.514 217 R HA 0.451 4.791 4.340 0.001 0.000 0.301 217 R C -1.133 174.843 176.300 -0.540 0.000 0.962 217 R CA -0.789 55.029 56.100 -0.470 0.000 0.882 217 R CB 2.109 32.156 30.300 -0.422 0.000 1.143 217 R HN 0.719 nan 8.270 nan 0.000 0.452 218 Q N 1.213 120.809 119.800 -0.340 0.000 2.323 218 Q HA 0.595 4.936 4.340 0.001 0.000 0.271 218 Q C -1.072 174.815 176.000 -0.188 0.000 1.048 218 Q CA -0.906 54.640 55.803 -0.428 0.000 0.792 218 Q CB 3.161 31.556 28.738 -0.570 0.000 1.280 218 Q HN 0.211 nan 8.270 nan 0.000 0.441 219 V N 1.512 121.218 119.914 -0.346 0.000 2.686 219 V HA 0.481 4.601 4.120 0.001 0.000 0.306 219 V C -0.954 174.992 176.094 -0.247 0.000 1.065 219 V CA -0.870 61.351 62.300 -0.131 0.000 0.894 219 V CB 1.848 33.634 31.823 -0.062 0.000 1.004 219 V HN 0.706 nan 8.190 nan 0.000 0.424 220 W N 2.690 123.847 121.300 -0.239 0.000 2.516 220 W HA 0.709 5.371 4.660 0.004 0.000 0.343 220 W C -1.051 175.406 176.519 -0.105 0.000 1.094 220 W CA -0.541 56.754 57.345 -0.083 0.000 1.250 220 W CB 1.898 31.251 29.460 -0.178 0.000 1.308 220 W HN 0.517 nan 8.180 nan 0.000 0.588 221 Y N 0.673 121.323 120.300 0.583 0.000 2.581 221 Y HA 0.340 4.892 4.550 0.003 0.000 0.345 221 Y C -0.169 176.072 175.900 0.568 0.000 1.036 221 Y CA -0.643 57.818 58.100 0.601 0.000 1.042 221 Y CB 2.439 41.084 38.460 0.308 0.000 1.289 221 Y HN 0.209 nan 8.280 nan 0.000 0.471 222 D N 0.026 120.793 120.400 0.613 0.000 2.671 222 D HA 0.225 4.865 4.640 0.001 0.000 0.273 222 D C -1.345 175.138 176.300 0.305 0.000 1.264 222 D CA -0.620 53.572 54.000 0.320 0.000 0.788 222 D CB 1.697 42.508 40.800 0.019 0.000 1.324 222 D HN 0.510 nan 8.370 nan 0.000 0.424 223 E N 0.155 120.486 120.200 0.218 0.000 2.230 223 E HA -0.116 4.235 4.350 0.001 0.000 0.206 223 E C -1.489 175.300 176.600 0.314 0.000 1.309 223 E CA 0.441 56.990 56.400 0.248 0.000 0.697 223 E CB -1.076 28.824 29.700 0.332 0.000 1.146 223 E HN 0.201 nan 8.360 nan 0.000 0.363 224 V N 0.422 120.505 119.914 0.282 0.000 2.481 224 V HA 0.892 5.012 4.120 0.001 0.000 0.286 224 V C 0.678 176.959 176.094 0.311 0.000 1.042 224 V CA 0.054 62.626 62.300 0.454 0.000 0.928 224 V CB 1.595 33.807 31.823 0.649 0.000 0.986 224 V HN 0.571 nan 8.190 nan 0.000 0.462 225 A N 3.858 126.951 122.820 0.455 0.000 2.594 225 A HA 0.880 5.201 4.320 0.001 0.000 0.295 225 A C -1.410 176.405 177.584 0.384 0.000 1.071 225 A CA -0.526 51.717 52.037 0.344 0.000 0.685 225 A CB 2.088 21.241 19.000 0.256 0.000 1.285 225 A HN 0.654 nan 8.150 nan 0.000 0.405 226 V N 0.694 120.787 119.914 0.298 0.000 2.656 226 V HA 0.918 5.039 4.120 0.001 0.000 0.307 226 V C 0.574 176.718 176.094 0.084 0.000 1.051 226 V CA 0.400 62.783 62.300 0.139 0.000 0.893 226 V CB 1.510 33.462 31.823 0.214 0.000 0.999 226 V HN 1.816 nan 8.190 nan 0.000 0.426 227 G N 1.925 110.730 108.800 0.009 0.000 2.561 227 G HA2 0.508 4.469 3.960 0.001 0.000 0.310 227 G HA3 0.508 4.469 3.960 0.001 0.000 0.310 227 G C 0.171 175.125 174.900 0.090 0.000 1.292 227 G CA 0.397 45.520 45.100 0.038 0.000 0.811 227 G HN 0.755 nan 8.290 nan 0.000 0.482 228 T N -2.674 111.920 114.554 0.067 0.000 3.044 228 T HA 0.406 4.756 4.350 0.001 0.000 0.260 228 T C 0.890 175.621 174.700 0.052 0.000 1.019 228 T CA 1.225 63.420 62.100 0.159 0.000 0.921 228 T CB -0.013 68.921 68.868 0.109 0.000 1.053 228 T HN 1.274 nan 8.240 nan 0.000 0.533 229 T N -2.079 112.259 114.554 -0.360 0.000 2.901 229 T HA 0.592 4.943 4.350 0.001 0.000 0.293 229 T C 0.375 174.203 174.700 -1.453 0.000 1.084 229 T CA -0.930 60.647 62.100 -0.872 0.000 1.008 229 T CB 1.412 70.059 68.868 -0.369 0.000 1.170 229 T HN -0.063 nan 8.240 nan 0.000 0.509 230 F N 1.673 120.639 119.950 -1.639 0.000 2.095 230 F HA 0.070 4.599 4.527 0.002 0.000 0.298 230 F C 2.634 178.136 175.800 -0.498 0.000 1.104 230 F CA 2.184 59.617 58.000 -0.947 0.000 1.232 230 F CB -0.726 37.896 39.000 -0.630 0.000 0.987 230 F HN 0.778 nan 8.300 nan 0.000 0.475 231 A N -0.209 122.520 122.820 -0.152 0.000 1.978 231 A HA -0.212 4.109 4.320 0.001 0.000 0.220 231 A C 1.935 179.399 177.584 -0.201 0.000 1.170 231 A CA 1.922 53.889 52.037 -0.116 0.000 0.636 231 A CB -0.975 17.984 19.000 -0.068 0.000 0.810 231 A HN 0.470 nan 8.150 nan 0.000 0.448 232 D N -0.529 119.726 120.400 -0.241 0.000 2.149 232 D HA -0.128 4.513 4.640 0.001 0.000 0.198 232 D C 1.947 178.152 176.300 -0.158 0.000 0.990 232 D CA 2.073 55.962 54.000 -0.184 0.000 0.839 232 D CB -0.068 40.636 40.800 -0.159 0.000 0.948 232 D HN 0.550 nan 8.370 nan 0.000 0.460 233 V N -1.782 118.002 119.914 -0.215 0.000 3.645 233 V HA 0.140 4.261 4.120 0.001 0.000 0.275 233 V C 0.301 176.282 176.094 -0.189 0.000 1.356 233 V CA -0.340 61.889 62.300 -0.118 0.000 1.051 233 V CB 0.348 32.159 31.823 -0.021 0.000 0.828 233 V HN -0.215 nan 8.190 nan 0.000 0.441 234 D N 2.692 122.853 120.400 -0.399 0.000 2.389 234 D HA 0.186 4.827 4.640 0.001 0.000 0.263 234 D C -1.414 174.809 176.300 -0.129 0.000 1.255 234 D CA -1.841 51.898 54.000 -0.434 0.000 0.914 234 D CB 1.654 42.122 40.800 -0.554 0.000 1.116 234 D HN 0.212 nan 8.370 nan 0.000 0.502 235 P HA -0.067 nan 4.420 nan 0.000 0.225 235 P C 0.282 177.719 177.300 0.229 0.000 1.148 235 P CA 0.703 63.877 63.100 0.124 0.000 0.779 235 P CB 0.306 32.015 31.700 0.015 0.000 0.780 236 D N -1.058 119.416 120.400 0.124 0.000 2.328 236 D HA 0.026 4.666 4.640 0.001 0.000 0.226 236 D C 0.997 177.331 176.300 0.057 0.000 1.066 236 D CA 0.490 54.573 54.000 0.138 0.000 0.861 236 D CB 0.210 41.081 40.800 0.118 0.000 0.912 236 D HN 0.449 nan 8.370 nan 0.000 0.521 237 Q N -1.306 118.507 119.800 0.023 0.000 2.626 237 Q HA 0.694 5.035 4.340 0.001 0.000 0.300 237 Q C -0.859 175.114 176.000 -0.044 0.000 0.988 237 Q CA -1.135 54.661 55.803 -0.011 0.000 0.761 237 Q CB 1.346 30.083 28.738 -0.002 0.000 1.494 237 Q HN -0.150 nan 8.270 nan 0.000 0.439 238 A N 0.000 122.781 122.820 -0.064 0.000 2.254 238 A HA 0.000 4.321 4.320 0.001 0.000 0.244 238 A CA 0.000 51.978 52.037 -0.099 0.000 0.836 238 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486