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 1p9u_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGLRKMAQPS GLVEPCIVRV SYGNNVLNGL WLGDEVICPR HVIASDTTRV DATA SEQUENCE INYENEMSSV RLHNFSVSKN NVFLGVVSAR YKGVNLVLKV NQVNPNTPEH DATA SEQUENCE KFKSIKAGES FNILACYEGC PGSVYGVNMR SQGTIKGSFI AGTCGSVGYV DATA SEQUENCE LENGILYFVY MHHLELGNGS HVGSNFEGEM YGGYEDQPSM QLEGTNVMSS DATA SEQUENCE DNVVAFLYAA LINGERWFVT NTSMSLESYN TWAKTNSFTE LSSTDAFSML DATA SEQUENCE AAKTGQSVEK LLDSIVRLNK GFGGRTILSY GSLCDEFTPT EVIRQMYGV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.571 174.600 -0.048 0.000 1.055 1 S CA 0.000 58.129 58.200 -0.119 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 2 G N -0.388 108.401 108.800 -0.019 0.000 2.907 2 G HA2 0.317 4.276 3.960 -0.001 0.000 0.686 2 G HA3 0.317 4.276 3.960 -0.001 0.000 0.686 2 G C -1.364 173.534 174.900 -0.003 0.000 1.115 2 G CA -0.448 44.652 45.100 -0.001 0.000 0.760 2 G HN 1.637 nan 8.290 nan 0.000 0.620 3 L N 2.954 124.173 121.223 -0.007 0.000 2.265 3 L HA 0.850 5.190 4.340 -0.001 0.000 0.289 3 L C 0.231 177.141 176.870 0.067 0.000 1.033 3 L CA -0.669 54.148 54.840 -0.039 0.000 0.814 3 L CB 0.787 42.731 42.059 -0.191 0.000 1.203 3 L HN 0.645 nan 8.230 nan 0.000 0.423 4 R N 3.217 123.808 120.500 0.151 0.000 2.686 4 R HA 0.380 4.719 4.340 -0.001 0.000 0.283 4 R C -0.927 175.617 176.300 0.407 0.000 0.978 4 R CA -1.238 55.014 56.100 0.255 0.000 0.897 4 R CB 1.791 32.181 30.300 0.150 0.000 1.192 4 R HN 0.377 nan 8.270 nan 0.000 0.457 5 K N 2.702 123.352 120.400 0.417 0.000 2.379 5 K HA 0.248 4.568 4.320 -0.001 0.000 0.284 5 K C -0.311 176.355 176.600 0.110 0.000 1.044 5 K CA 0.547 56.955 56.287 0.202 0.000 0.974 5 K CB 0.441 32.918 32.500 -0.038 0.000 0.962 5 K HN 0.485 nan 8.250 nan 0.000 0.474 6 M N 2.330 121.976 119.600 0.077 0.000 2.821 6 M HA 0.668 5.148 4.480 -0.001 0.000 0.304 6 M C -0.787 175.513 176.300 -0.001 0.000 1.233 6 M CA -1.198 54.133 55.300 0.052 0.000 0.851 6 M CB 2.371 35.014 32.600 0.071 0.000 1.723 6 M HN 0.673 nan 8.290 nan 0.000 0.493 7 A N 0.623 123.447 122.820 0.007 0.000 2.454 7 A HA 0.654 4.974 4.320 -0.001 0.000 0.302 7 A C -1.337 176.255 177.584 0.014 0.000 1.079 7 A CA -0.746 51.273 52.037 -0.028 0.000 0.731 7 A CB 1.505 20.488 19.000 -0.028 0.000 1.299 7 A HN 0.783 nan 8.150 nan 0.000 0.413 8 Q N 0.793 120.600 119.800 0.011 0.000 2.306 8 Q HA 0.358 4.697 4.340 -0.001 0.000 0.241 8 Q C -2.234 173.866 176.000 0.168 0.000 0.948 8 Q CA -1.565 54.289 55.803 0.085 0.000 0.886 8 Q CB 0.283 29.082 28.738 0.103 0.000 1.227 8 Q HN 0.451 nan 8.270 nan 0.000 0.457 9 P HA -0.099 nan 4.420 nan 0.000 0.265 9 P C -0.144 177.245 177.300 0.149 0.000 1.187 9 P CA 0.434 63.604 63.100 0.117 0.000 0.766 9 P CB 0.567 32.305 31.700 0.064 0.000 0.820 10 S N 0.476 116.234 115.700 0.095 0.000 2.540 10 S HA 0.092 4.562 4.470 -0.001 0.000 0.218 10 S C 2.032 176.583 174.600 -0.081 0.000 0.977 10 S CA 0.283 58.479 58.200 -0.006 0.000 0.918 10 S CB -0.700 62.540 63.200 0.067 0.000 0.806 10 S HN 0.505 nan 8.310 nan 0.000 0.496 11 G N 2.823 111.599 108.800 -0.040 0.000 2.503 11 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.221 11 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.221 11 G C 1.241 176.095 174.900 -0.077 0.000 1.131 11 G CA 1.112 46.185 45.100 -0.044 0.000 0.756 11 G HN 0.551 nan 8.290 nan 0.000 0.572 12 L N -0.030 121.122 121.223 -0.118 0.000 2.313 12 L HA 0.029 4.369 4.340 -0.001 0.000 0.214 12 L C 2.652 179.437 176.870 -0.142 0.000 1.119 12 L CA 0.074 54.834 54.840 -0.135 0.000 0.809 12 L CB 0.034 41.995 42.059 -0.164 0.000 0.933 12 L HN 0.134 nan 8.230 nan 0.000 0.449 13 V N -1.075 118.721 119.914 -0.197 0.000 2.685 13 V HA -0.086 4.034 4.120 -0.001 0.000 0.244 13 V C 2.127 178.191 176.094 -0.050 0.000 1.054 13 V CA 0.770 62.992 62.300 -0.130 0.000 1.076 13 V CB -0.117 31.515 31.823 -0.318 0.000 0.725 13 V HN 0.334 nan 8.190 nan 0.000 0.467 14 E N 0.721 120.891 120.200 -0.050 0.000 2.086 14 E HA -0.246 4.103 4.350 -0.001 0.000 0.200 14 E C -0.518 176.088 176.600 0.010 0.000 1.012 14 E CA 2.123 58.521 56.400 -0.003 0.000 0.812 14 E CB -1.110 28.590 29.700 0.001 0.000 0.743 14 E HN 0.536 nan 8.360 nan 0.000 0.453 15 P HA -0.073 nan 4.420 nan 0.000 0.230 15 P C 0.360 177.665 177.300 0.008 0.000 1.158 15 P CA 0.918 64.014 63.100 -0.006 0.000 0.769 15 P CB 0.146 31.817 31.700 -0.049 0.000 0.807 16 C N -1.676 117.623 119.300 -0.002 0.000 2.697 16 C HA 0.245 4.704 4.460 -0.001 0.000 0.267 16 C C 1.155 176.202 174.990 0.095 0.000 1.278 16 C CA -0.457 58.567 59.018 0.009 0.000 1.708 16 C CB -1.274 26.416 27.740 -0.083 0.000 1.860 16 C HN 0.126 nan 8.230 nan 0.000 0.589 17 I N 2.028 122.651 120.570 0.088 0.000 2.395 17 I HA 0.378 4.548 4.170 -0.001 0.000 0.289 17 I C 0.058 176.231 176.117 0.094 0.000 1.023 17 I CA 0.184 61.535 61.300 0.086 0.000 1.350 17 I CB 0.705 38.749 38.000 0.074 0.000 1.409 17 I HN 0.032 nan 8.210 nan 0.000 0.507 18 V N 3.274 123.222 119.914 0.057 0.000 3.040 18 V HA 0.599 4.719 4.120 -0.001 0.000 0.312 18 V C -0.419 175.653 176.094 -0.037 0.000 1.115 18 V CA -1.167 61.127 62.300 -0.011 0.000 0.998 18 V CB 1.850 33.623 31.823 -0.084 0.000 1.042 18 V HN 0.805 nan 8.190 nan 0.000 0.433 19 R N 1.439 121.895 120.500 -0.072 0.000 2.308 19 R HA 0.741 5.080 4.340 -0.001 0.000 0.305 19 R C -1.520 174.755 176.300 -0.043 0.000 1.053 19 R CA -0.316 55.750 56.100 -0.057 0.000 0.957 19 R CB 1.467 31.724 30.300 -0.072 0.000 1.022 19 R HN 0.762 nan 8.270 nan 0.000 0.461 20 V N 4.218 124.128 119.914 -0.008 0.000 2.443 20 V HA 0.352 4.471 4.120 -0.001 0.000 0.293 20 V C -0.578 175.575 176.094 0.097 0.000 1.021 20 V CA -0.698 61.628 62.300 0.044 0.000 0.848 20 V CB 1.480 33.313 31.823 0.017 0.000 0.998 20 V HN 0.967 nan 8.190 nan 0.000 0.424 21 S N 4.130 119.926 115.700 0.159 0.000 2.568 21 S HA 0.888 5.358 4.470 -0.001 0.000 0.293 21 S C -1.386 173.353 174.600 0.231 0.000 1.089 21 S CA -0.762 57.529 58.200 0.151 0.000 0.945 21 S CB 2.454 65.706 63.200 0.087 0.000 1.077 21 S HN 0.772 nan 8.310 nan 0.000 0.485 22 Y N 0.495 120.784 120.300 -0.018 0.000 2.390 22 Y HA 0.516 5.066 4.550 -0.001 0.000 0.324 22 Y C 0.613 176.442 175.900 -0.118 0.000 1.151 22 Y CA 0.532 58.536 58.100 -0.159 0.000 1.053 22 Y CB 1.105 39.407 38.460 -0.263 0.000 1.277 22 Y HN 1.464 nan 8.280 nan 0.000 0.432 23 G N 4.368 112.892 108.800 -0.459 0.000 2.629 23 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.313 23 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.313 23 G C 0.601 175.435 174.900 -0.109 0.000 1.217 23 G CA 0.821 45.757 45.100 -0.273 0.000 0.994 23 G HN 0.688 nan 8.290 nan 0.000 0.549 24 N N 2.371 121.045 118.700 -0.043 0.000 2.280 24 N HA 0.076 4.815 4.740 -0.001 0.000 0.192 24 N C 0.001 175.525 175.510 0.023 0.000 1.109 24 N CA 0.190 53.233 53.050 -0.011 0.000 0.855 24 N CB -0.045 38.438 38.487 -0.006 0.000 0.974 24 N HN 0.459 nan 8.380 nan 0.000 0.482 25 N N 0.732 119.463 118.700 0.052 0.000 2.438 25 N HA 0.235 4.975 4.740 -0.001 0.000 0.282 25 N C -0.605 174.948 175.510 0.073 0.000 1.037 25 N CA -0.128 52.971 53.050 0.082 0.000 0.942 25 N CB 2.411 40.980 38.487 0.136 0.000 1.136 25 N HN -0.252 nan 8.380 nan 0.000 0.481 26 V N 3.366 123.307 119.914 0.045 0.000 2.483 26 V HA 0.511 4.630 4.120 -0.001 0.000 0.297 26 V C -0.193 175.896 176.094 -0.009 0.000 1.027 26 V CA -0.767 61.540 62.300 0.012 0.000 0.855 26 V CB 1.073 32.877 31.823 -0.032 0.000 0.995 26 V HN 0.526 nan 8.190 nan 0.000 0.424 27 L N 2.740 123.959 121.223 -0.006 0.000 2.309 27 L HA 0.798 5.138 4.340 -0.001 0.000 0.240 27 L C -0.553 176.302 176.870 -0.025 0.000 1.136 27 L CA -0.846 53.983 54.840 -0.017 0.000 0.985 27 L CB 1.189 43.239 42.059 -0.014 0.000 1.572 27 L HN 0.329 nan 8.230 nan 0.000 0.426 28 N N -0.563 118.129 118.700 -0.013 0.000 2.430 28 N HA 0.748 5.487 4.740 -0.001 0.000 0.298 28 N C -0.711 174.789 175.510 -0.015 0.000 1.130 28 N CA -0.066 52.985 53.050 0.002 0.000 0.894 28 N CB 2.023 40.541 38.487 0.051 0.000 1.209 28 N HN 1.005 nan 8.380 nan 0.000 0.503 29 G N -0.110 108.688 108.800 -0.004 0.000 2.605 29 G HA2 0.539 4.499 3.960 -0.001 0.000 0.296 29 G HA3 0.539 4.499 3.960 -0.001 0.000 0.296 29 G C -1.577 173.342 174.900 0.032 0.000 1.304 29 G CA -0.416 44.679 45.100 -0.008 0.000 0.941 29 G HN 0.363 nan 8.290 nan 0.000 0.475 30 L N 0.934 122.182 121.223 0.043 0.000 2.280 30 L HA 0.681 5.021 4.340 -0.001 0.000 0.287 30 L C -1.281 175.633 176.870 0.073 0.000 1.023 30 L CA -1.040 53.807 54.840 0.012 0.000 0.819 30 L CB 1.095 43.120 42.059 -0.058 0.000 1.212 30 L HN 0.562 nan 8.230 nan 0.000 0.420 31 W N 8.087 129.308 121.300 -0.131 0.000 2.283 31 W HA 0.597 5.256 4.660 -0.001 0.000 0.317 31 W C -1.850 174.595 176.519 -0.123 0.000 1.042 31 W CA -1.332 55.950 57.345 -0.104 0.000 1.348 31 W CB 0.557 29.972 29.460 -0.076 0.000 1.216 31 W HN 0.359 nan 8.180 nan 0.000 0.404 32 L N 8.027 129.247 121.223 -0.004 0.000 2.376 32 L HA 0.671 5.011 4.340 -0.001 0.000 0.275 32 L C 0.995 177.836 176.870 -0.049 0.000 0.987 32 L CA -0.374 54.374 54.840 -0.154 0.000 0.828 32 L CB 1.400 43.365 42.059 -0.157 0.000 1.249 32 L HN 0.767 nan 8.230 nan 0.000 0.409 33 G N 3.084 111.800 108.800 -0.140 0.000 2.561 33 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.289 33 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.289 33 G C 0.239 175.170 174.900 0.053 0.000 1.169 33 G CA 0.499 45.577 45.100 -0.038 0.000 0.980 33 G HN 0.909 nan 8.290 nan 0.000 0.550 34 D N 1.679 122.159 120.400 0.133 0.000 2.463 34 D HA 0.288 4.928 4.640 -0.001 0.000 0.224 34 D C 0.417 176.838 176.300 0.201 0.000 1.174 34 D CA 0.458 54.585 54.000 0.212 0.000 0.829 34 D CB 0.136 41.012 40.800 0.127 0.000 0.993 34 D HN 0.708 nan 8.370 nan 0.000 0.497 35 E N -0.497 119.837 120.200 0.223 0.000 2.312 35 E HA 0.561 4.910 4.350 -0.001 0.000 0.267 35 E C -1.166 175.552 176.600 0.196 0.000 0.894 35 E CA -1.185 55.304 56.400 0.148 0.000 0.773 35 E CB 3.106 32.860 29.700 0.089 0.000 1.241 35 E HN -0.145 nan 8.360 nan 0.000 0.432 36 V N 3.221 123.170 119.914 0.058 0.000 2.483 36 V HA 0.358 4.477 4.120 -0.001 0.000 0.297 36 V C -0.833 175.247 176.094 -0.024 0.000 1.027 36 V CA -0.659 61.653 62.300 0.020 0.000 0.855 36 V CB 1.117 32.875 31.823 -0.109 0.000 0.995 36 V HN 0.493 nan 8.190 nan 0.000 0.424 37 I N 5.593 126.174 120.570 0.018 0.000 2.412 37 I HA 0.788 4.957 4.170 -0.001 0.000 0.296 37 I C 0.126 176.226 176.117 -0.028 0.000 0.987 37 I CA -0.023 61.282 61.300 0.009 0.000 1.180 37 I CB 1.594 39.664 38.000 0.117 0.000 1.340 37 I HN 0.892 nan 8.210 nan 0.000 0.455 38 C N 3.912 123.152 119.300 -0.100 0.000 3.321 38 C HA 0.685 5.144 4.460 -0.001 0.000 0.329 38 C C -3.007 171.821 174.990 -0.270 0.000 1.394 38 C CA -2.014 56.903 59.018 -0.169 0.000 1.291 38 C CB 1.625 29.282 27.740 -0.139 0.000 1.606 38 C HN 0.511 nan 8.230 nan 0.000 0.463 39 P HA 0.230 nan 4.420 nan 0.000 0.267 39 P C 0.669 177.732 177.300 -0.395 0.000 1.205 39 P CA 0.144 62.827 63.100 -0.695 0.000 0.765 39 P CB 0.437 31.404 31.700 -1.222 0.000 0.828 40 R N 4.433 124.818 120.500 -0.191 0.000 2.189 40 R HA -0.145 4.195 4.340 -0.001 0.000 0.223 40 R C 1.667 178.053 176.300 0.145 0.000 1.092 40 R CA 1.179 57.267 56.100 -0.020 0.000 0.989 40 R CB -0.973 29.247 30.300 -0.133 0.000 0.876 40 R HN 0.619 nan 8.270 nan 0.000 0.457 41 H N 0.033 119.204 119.070 0.167 0.000 2.568 41 H HA 0.004 4.559 4.556 -0.001 0.000 0.281 41 H C 1.518 176.932 175.328 0.143 0.000 1.028 41 H CA 0.783 56.989 56.048 0.264 0.000 1.199 41 H CB 0.053 29.940 29.762 0.208 0.000 1.352 41 H HN 0.186 nan 8.280 nan 0.000 0.605 42 V N 0.973 120.913 119.914 0.042 0.000 3.141 42 V HA -0.105 4.015 4.120 -0.001 0.000 0.265 42 V C 1.844 178.020 176.094 0.136 0.000 1.126 42 V CA 0.710 63.069 62.300 0.097 0.000 1.141 42 V CB -0.624 31.215 31.823 0.027 0.000 0.743 42 V HN 0.345 nan 8.190 nan 0.000 0.492 43 I N 0.820 121.456 120.570 0.109 0.000 3.603 43 I HA 0.399 4.569 4.170 -0.001 0.000 0.297 43 I C 1.442 177.616 176.117 0.094 0.000 1.269 43 I CA 0.486 61.764 61.300 -0.037 0.000 1.361 43 I CB -0.347 37.659 38.000 0.010 0.000 1.063 43 I HN 0.263 nan 8.210 nan 0.000 0.448 44 A N 0.045 122.938 122.820 0.122 0.000 2.524 44 A HA 0.228 4.548 4.320 -0.001 0.000 0.250 44 A C 1.527 179.147 177.584 0.060 0.000 1.078 44 A CA 0.701 52.759 52.037 0.035 0.000 0.761 44 A CB -0.085 18.913 19.000 -0.002 0.000 1.012 44 A HN 0.504 nan 8.150 nan 0.000 0.500 45 S N 0.858 116.573 115.700 0.026 0.000 2.496 45 S HA 0.058 4.527 4.470 -0.001 0.000 0.224 45 S C 0.246 174.845 174.600 -0.002 0.000 0.996 45 S CA 0.846 59.058 58.200 0.020 0.000 0.927 45 S CB 0.068 63.273 63.200 0.008 0.000 0.774 45 S HN 0.752 nan 8.310 nan 0.000 0.524 46 D N 1.329 121.719 120.400 -0.017 0.000 2.337 46 D HA 0.165 4.805 4.640 -0.001 0.000 0.238 46 D C 0.537 176.817 176.300 -0.033 0.000 1.331 46 D CA -0.083 53.904 54.000 -0.022 0.000 0.967 46 D CB 1.059 41.843 40.800 -0.026 0.000 1.382 46 D HN 0.121 nan 8.370 nan 0.000 0.549 47 T N -1.018 113.523 114.554 -0.022 0.000 3.163 47 T HA -0.064 4.286 4.350 -0.001 0.000 0.260 47 T C 1.491 176.170 174.700 -0.036 0.000 1.156 47 T CA 1.147 63.226 62.100 -0.035 0.000 1.072 47 T CB -0.290 68.559 68.868 -0.032 0.000 0.937 47 T HN 0.328 nan 8.240 nan 0.000 0.528 48 T N -1.429 113.110 114.554 -0.026 0.000 3.081 48 T HA 0.326 4.675 4.350 -0.001 0.000 0.250 48 T C 0.712 175.398 174.700 -0.023 0.000 1.100 48 T CA -0.544 61.544 62.100 -0.021 0.000 1.038 48 T CB 0.105 68.966 68.868 -0.013 0.000 0.962 48 T HN 0.356 nan 8.240 nan 0.000 0.516 49 R N 0.111 120.592 120.500 -0.032 0.000 2.867 49 R HA 0.650 4.989 4.340 -0.001 0.000 0.268 49 R C -0.916 175.356 176.300 -0.046 0.000 1.014 49 R CA -1.026 55.054 56.100 -0.033 0.000 0.946 49 R CB 1.962 32.244 30.300 -0.031 0.000 1.208 49 R HN -0.002 nan 8.270 nan 0.000 0.477 50 V N 2.676 122.566 119.914 -0.040 0.000 2.843 50 V HA -0.076 4.044 4.120 -0.001 0.000 0.305 50 V C 0.400 176.441 176.094 -0.089 0.000 1.120 50 V CA 0.998 63.270 62.300 -0.047 0.000 1.254 50 V CB -0.033 31.772 31.823 -0.031 0.000 0.901 50 V HN 0.474 nan 8.190 nan 0.000 0.503 51 I N 4.683 125.170 120.570 -0.139 0.000 2.354 51 I HA 0.305 4.474 4.170 -0.001 0.000 0.292 51 I C 0.343 176.284 176.117 -0.294 0.000 0.989 51 I CA -0.222 60.901 61.300 -0.296 0.000 1.188 51 I CB 1.183 38.842 38.000 -0.570 0.000 1.342 51 I HN 0.549 nan 8.210 nan 0.000 0.457 52 N N 6.048 124.614 118.700 -0.223 0.000 2.558 52 N HA 0.133 4.872 4.740 -0.001 0.000 0.233 52 N C 0.405 175.858 175.510 -0.095 0.000 1.038 52 N CA -0.050 52.942 53.050 -0.097 0.000 0.934 52 N CB 0.489 38.952 38.487 -0.039 0.000 1.175 52 N HN 0.474 nan 8.380 nan 0.000 0.512 53 Y N 1.350 121.674 120.300 0.040 0.000 2.333 53 Y HA -0.140 4.410 4.550 -0.001 0.000 0.290 53 Y C 2.292 178.330 175.900 0.230 0.000 1.144 53 Y CA 1.043 59.205 58.100 0.103 0.000 1.228 53 Y CB 0.278 38.684 38.460 -0.090 0.000 0.985 53 Y HN 0.593 nan 8.280 nan 0.000 0.542 54 E N 0.561 120.927 120.200 0.276 0.000 2.047 54 E HA -0.223 4.127 4.350 -0.001 0.000 0.191 54 E C 1.570 178.250 176.600 0.134 0.000 0.987 54 E CA 1.445 57.972 56.400 0.212 0.000 0.799 54 E CB -0.211 29.567 29.700 0.130 0.000 0.752 54 E HN 0.607 nan 8.360 nan 0.000 0.449 55 N N -0.073 118.680 118.700 0.088 0.000 2.120 55 N HA -0.150 4.589 4.740 -0.001 0.000 0.188 55 N C 1.749 177.291 175.510 0.053 0.000 1.024 55 N CA 0.949 54.029 53.050 0.050 0.000 0.852 55 N CB 0.030 38.530 38.487 0.022 0.000 1.003 55 N HN 0.133 nan 8.380 nan 0.000 0.424 56 E N 0.804 121.044 120.200 0.067 0.000 2.118 56 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 56 E C 1.864 178.506 176.600 0.069 0.000 0.992 56 E CA 0.970 57.411 56.400 0.069 0.000 0.804 56 E CB -0.217 29.525 29.700 0.070 0.000 0.741 56 E HN 0.368 nan 8.360 nan 0.000 0.458 57 M N 0.520 120.175 119.600 0.090 0.000 2.254 57 M HA -0.011 4.469 4.480 -0.001 0.000 0.265 57 M C 2.031 178.308 176.300 -0.039 0.000 1.066 57 M CA 1.232 56.497 55.300 -0.059 0.000 1.123 57 M CB -0.107 32.338 32.600 -0.258 0.000 1.388 57 M HN -0.159 nan 8.290 nan 0.000 0.425 58 S N 0.067 115.770 115.700 0.005 0.000 2.368 58 S HA -0.090 4.380 4.470 -0.001 0.000 0.225 58 S C 1.769 176.377 174.600 0.014 0.000 1.030 58 S CA 1.542 59.746 58.200 0.007 0.000 0.999 58 S CB -0.533 62.678 63.200 0.019 0.000 0.844 58 S HN 0.768 nan 8.310 nan 0.000 0.459 59 S N 0.633 116.347 115.700 0.024 0.000 2.593 59 S HA 0.203 4.673 4.470 -0.001 0.000 0.217 59 S C 0.483 175.111 174.600 0.047 0.000 0.966 59 S CA -0.361 57.858 58.200 0.032 0.000 0.914 59 S CB -0.397 62.820 63.200 0.030 0.000 0.776 59 S HN 0.221 nan 8.310 nan 0.000 0.523 60 V N 2.516 122.454 119.914 0.040 0.000 2.763 60 V HA 0.287 4.407 4.120 -0.001 0.000 0.306 60 V C -0.144 175.997 176.094 0.079 0.000 1.059 60 V CA 0.007 62.343 62.300 0.059 0.000 1.138 60 V CB 0.454 32.276 31.823 -0.003 0.000 0.940 60 V HN 0.531 nan 8.190 nan 0.000 0.489 61 R N 5.986 126.536 120.500 0.083 0.000 2.473 61 R HA 0.366 4.706 4.340 -0.001 0.000 0.303 61 R C 0.799 177.133 176.300 0.057 0.000 1.002 61 R CA -0.694 55.446 56.100 0.066 0.000 0.884 61 R CB 1.446 31.746 30.300 -0.000 0.000 1.173 61 R HN 0.730 nan 8.270 nan 0.000 0.464 62 L N 2.825 124.173 121.223 0.208 0.000 2.051 62 L HA -0.320 4.019 4.340 -0.001 0.000 0.214 62 L C 2.460 179.487 176.870 0.262 0.000 1.076 62 L CA 1.616 56.650 54.840 0.323 0.000 0.758 62 L CB -0.688 41.508 42.059 0.230 0.000 0.890 62 L HN 0.760 nan 8.230 nan 0.000 0.433 63 H N -0.954 118.193 119.070 0.129 0.000 2.543 63 H HA -0.088 4.468 4.556 -0.001 0.000 0.286 63 H C 1.387 176.732 175.328 0.028 0.000 1.037 63 H CA 1.070 57.159 56.048 0.069 0.000 1.250 63 H CB -0.564 29.207 29.762 0.015 0.000 1.373 63 H HN 0.402 nan 8.280 nan 0.000 0.580 64 N N 0.476 118.851 118.700 -0.541 0.000 2.457 64 N HA -0.008 4.732 4.740 -0.001 0.000 0.180 64 N C 0.006 175.335 175.510 -0.301 0.000 1.050 64 N CA 0.087 52.796 53.050 -0.568 0.000 0.906 64 N CB -0.156 37.785 38.487 -0.909 0.000 0.968 64 N HN 0.197 nan 8.380 nan 0.000 0.445 65 F N 0.151 120.155 119.950 0.089 0.000 2.406 65 F HA 0.152 4.679 4.527 -0.001 0.000 0.327 65 F C 1.121 176.967 175.800 0.077 0.000 1.153 65 F CA -0.145 57.958 58.000 0.172 0.000 1.218 65 F CB 0.933 40.011 39.000 0.129 0.000 1.215 65 F HN -0.285 nan 8.300 nan 0.000 0.570 66 S N 2.067 117.968 115.700 0.335 0.000 2.620 66 S HA 0.521 4.990 4.470 -0.001 0.000 0.244 66 S C -1.466 173.266 174.600 0.219 0.000 1.192 66 S CA -0.605 57.750 58.200 0.258 0.000 1.148 66 S CB 0.249 63.579 63.200 0.216 0.000 1.106 66 S HN 0.333 nan 8.310 nan 0.000 0.474 67 V N 4.684 124.691 119.914 0.155 0.000 2.398 67 V HA 0.856 4.976 4.120 -0.001 0.000 0.286 67 V C 0.097 176.115 176.094 -0.127 0.000 1.026 67 V CA -0.380 61.904 62.300 -0.027 0.000 0.868 67 V CB 1.246 32.980 31.823 -0.148 0.000 0.982 67 V HN 0.940 nan 8.190 nan 0.000 0.443 68 S N 3.668 119.208 115.700 -0.265 0.000 2.596 68 S HA 0.761 5.231 4.470 -0.001 0.000 0.270 68 S C -1.204 173.186 174.600 -0.351 0.000 1.155 68 S CA -0.993 56.918 58.200 -0.481 0.000 0.827 68 S CB 2.414 65.012 63.200 -1.005 0.000 1.130 68 S HN 0.673 nan 8.310 nan 0.000 0.467 69 K N 0.906 121.111 120.400 -0.324 0.000 2.578 69 K HA 0.385 4.705 4.320 -0.001 0.000 0.250 69 K C -0.994 175.530 176.600 -0.127 0.000 0.955 69 K CA -0.483 55.716 56.287 -0.146 0.000 0.825 69 K CB 0.536 33.038 32.500 0.002 0.000 1.151 69 K HN 0.750 nan 8.250 nan 0.000 0.432 70 N N 3.334 121.977 118.700 -0.095 0.000 2.714 70 N HA -0.260 4.479 4.740 -0.001 0.000 0.253 70 N C -0.571 174.869 175.510 -0.116 0.000 1.024 70 N CA 1.550 54.561 53.050 -0.065 0.000 0.726 70 N CB -1.711 36.767 38.487 -0.016 0.000 0.908 70 N HN 1.020 nan 8.380 nan 0.000 0.542 71 N N -4.840 113.732 118.700 -0.214 0.000 2.690 71 N HA -0.248 4.492 4.740 -0.001 0.000 0.249 71 N C -0.739 174.551 175.510 -0.366 0.000 1.125 71 N CA 1.402 54.273 53.050 -0.298 0.000 0.794 71 N CB -1.322 37.130 38.487 -0.059 0.000 1.152 71 N HN 0.285 nan 8.380 nan 0.000 0.571 72 V N 0.857 120.561 119.914 -0.350 0.000 2.370 72 V HA 0.474 4.594 4.120 -0.001 0.000 0.279 72 V C 0.137 176.014 176.094 -0.362 0.000 1.029 72 V CA -0.613 61.574 62.300 -0.189 0.000 0.870 72 V CB 0.291 32.078 31.823 -0.061 0.000 0.984 72 V HN 0.202 nan 8.190 nan 0.000 0.451 73 F N 5.111 125.029 119.950 -0.053 0.000 2.375 73 F HA 0.562 5.089 4.527 -0.001 0.000 0.333 73 F C 0.282 176.010 175.800 -0.120 0.000 1.104 73 F CA -0.507 57.442 58.000 -0.084 0.000 1.149 73 F CB 0.899 39.871 39.000 -0.047 0.000 1.190 73 F HN 0.178 nan 8.300 nan 0.000 0.533 74 L N 1.945 123.152 121.223 -0.026 0.000 2.341 74 L HA 0.550 4.889 4.340 -0.001 0.000 0.278 74 L C 0.369 177.219 176.870 -0.034 0.000 1.005 74 L CA -0.926 53.840 54.840 -0.124 0.000 0.818 74 L CB 1.639 43.458 42.059 -0.399 0.000 1.259 74 L HN 0.745 nan 8.230 nan 0.000 0.418 75 G N 2.315 111.111 108.800 -0.008 0.000 2.380 75 G HA2 0.416 4.376 3.960 -0.001 0.000 0.262 75 G HA3 0.416 4.376 3.960 -0.001 0.000 0.262 75 G C -0.274 174.618 174.900 -0.013 0.000 1.243 75 G CA -0.296 44.813 45.100 0.015 0.000 0.865 75 G HN 0.305 nan 8.290 nan 0.000 0.513 76 V N 3.333 123.249 119.914 0.003 0.000 2.461 76 V HA 0.131 4.251 4.120 -0.001 0.000 0.275 76 V C 1.405 177.497 176.094 -0.005 0.000 1.047 76 V CA -0.029 62.246 62.300 -0.041 0.000 0.955 76 V CB 1.284 33.071 31.823 -0.061 0.000 0.988 76 V HN 0.774 nan 8.190 nan 0.000 0.471 77 V N 2.015 121.915 119.914 -0.024 0.000 3.431 77 V HA 0.373 4.493 4.120 -0.001 0.000 0.253 77 V C 0.611 176.701 176.094 -0.008 0.000 1.184 77 V CA 1.004 63.303 62.300 -0.002 0.000 1.104 77 V CB 0.346 32.169 31.823 0.001 0.000 0.799 77 V HN 0.919 nan 8.190 nan 0.000 0.462 78 S N -0.895 114.780 115.700 -0.042 0.000 2.595 78 S HA 0.847 5.317 4.470 -0.001 0.000 0.270 78 S C -0.858 173.677 174.600 -0.108 0.000 1.145 78 S CA -0.145 58.026 58.200 -0.048 0.000 0.825 78 S CB 1.323 64.501 63.200 -0.036 0.000 1.107 78 S HN 1.749 nan 8.310 nan 0.000 0.461 79 A N 1.386 124.145 122.820 -0.102 0.000 2.427 79 A HA 0.937 5.257 4.320 -0.001 0.000 0.298 79 A C -0.414 177.075 177.584 -0.158 0.000 1.036 79 A CA -0.928 51.014 52.037 -0.159 0.000 0.701 79 A CB 1.303 20.218 19.000 -0.141 0.000 1.250 79 A HN 1.272 nan 8.150 nan 0.000 0.412 80 R N 1.317 121.723 120.500 -0.158 0.000 2.774 80 R HA 0.662 5.002 4.340 -0.001 0.000 0.272 80 R C -1.670 174.581 176.300 -0.083 0.000 1.000 80 R CA -0.778 55.226 56.100 -0.160 0.000 0.906 80 R CB 1.115 31.365 30.300 -0.083 0.000 1.227 80 R HN 0.580 nan 8.270 nan 0.000 0.468 81 Y N 0.448 120.712 120.300 -0.060 0.000 2.335 81 Y HA 0.345 4.894 4.550 -0.001 0.000 0.323 81 Y C 0.257 176.103 175.900 -0.090 0.000 1.224 81 Y CA -0.807 57.242 58.100 -0.085 0.000 1.241 81 Y CB 1.967 40.376 38.460 -0.086 0.000 1.235 81 Y HN 0.468 nan 8.280 nan 0.000 0.492 82 K N 2.378 122.814 120.400 0.061 0.000 2.756 82 K HA 0.403 4.722 4.320 -0.001 0.000 0.218 82 K C 0.064 176.605 176.600 -0.098 0.000 1.057 82 K CA 0.282 56.552 56.287 -0.028 0.000 1.056 82 K CB 0.330 32.799 32.500 -0.051 0.000 1.235 82 K HN 0.951 nan 8.250 nan 0.000 0.547 83 G N 0.967 109.695 108.800 -0.119 0.000 2.556 83 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.283 83 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.283 83 G C 0.505 175.235 174.900 -0.284 0.000 1.177 83 G CA 0.215 45.201 45.100 -0.190 0.000 0.978 83 G HN 0.911 nan 8.290 nan 0.000 0.554 84 V N -0.957 118.771 119.914 -0.309 0.000 3.577 84 V HA 0.399 4.518 4.120 -0.001 0.000 0.294 84 V C 0.545 176.524 176.094 -0.191 0.000 1.317 84 V CA 0.799 62.883 62.300 -0.361 0.000 1.169 84 V CB -0.412 31.153 31.823 -0.430 0.000 1.011 84 V HN 0.528 nan 8.190 nan 0.000 0.426 85 N N 1.223 119.826 118.700 -0.162 0.000 2.430 85 N HA 0.606 5.345 4.740 -0.001 0.000 0.298 85 N C -1.106 174.379 175.510 -0.043 0.000 1.130 85 N CA -0.435 52.555 53.050 -0.100 0.000 0.894 85 N CB 2.436 40.843 38.487 -0.132 0.000 1.209 85 N HN 0.274 nan 8.380 nan 0.000 0.503 86 L N 1.636 122.838 121.223 -0.036 0.000 2.295 86 L HA 0.484 4.824 4.340 -0.001 0.000 0.285 86 L C -1.061 175.775 176.870 -0.058 0.000 1.035 86 L CA -0.620 54.228 54.840 0.014 0.000 0.806 86 L CB 1.325 43.385 42.059 0.001 0.000 1.214 86 L HN 0.221 nan 8.230 nan 0.000 0.426 87 V N 6.685 126.562 119.914 -0.062 0.000 2.357 87 V HA 0.448 4.567 4.120 -0.001 0.000 0.284 87 V C -0.113 175.902 176.094 -0.131 0.000 1.018 87 V CA -0.545 61.709 62.300 -0.077 0.000 0.841 87 V CB 1.393 33.188 31.823 -0.046 0.000 0.991 87 V HN 0.582 nan 8.190 nan 0.000 0.437 88 L N 5.209 126.334 121.223 -0.163 0.000 2.307 88 L HA 0.601 4.941 4.340 -0.001 0.000 0.284 88 L C 0.133 176.928 176.870 -0.126 0.000 1.023 88 L CA -0.720 53.985 54.840 -0.226 0.000 0.810 88 L CB 1.601 43.439 42.059 -0.368 0.000 1.231 88 L HN 0.396 nan 8.230 nan 0.000 0.423 89 K N 3.213 123.551 120.400 -0.103 0.000 2.227 89 K HA 0.498 4.818 4.320 -0.001 0.000 0.280 89 K C -0.578 175.992 176.600 -0.050 0.000 1.041 89 K CA -0.334 55.927 56.287 -0.042 0.000 0.905 89 K CB 2.059 34.544 32.500 -0.025 0.000 1.068 89 K HN 0.448 nan 8.250 nan 0.000 0.470 90 V N -0.473 119.431 119.914 -0.016 0.000 2.919 90 V HA 0.354 4.474 4.120 -0.001 0.000 0.316 90 V C 0.823 176.932 176.094 0.024 0.000 1.077 90 V CA -1.043 61.237 62.300 -0.034 0.000 0.977 90 V CB 1.563 33.312 31.823 -0.123 0.000 1.039 90 V HN 0.824 nan 8.190 nan 0.000 0.441 91 N N 0.817 119.525 118.700 0.014 0.000 2.535 91 N HA 0.061 4.800 4.740 -0.001 0.000 0.203 91 N C 0.142 175.697 175.510 0.075 0.000 1.301 91 N CA -0.157 52.917 53.050 0.040 0.000 0.859 91 N CB 0.267 38.772 38.487 0.029 0.000 1.055 91 N HN 0.859 nan 8.380 nan 0.000 0.457 92 Q N 0.442 120.319 119.800 0.129 0.000 2.403 92 Q HA 0.235 4.575 4.340 -0.001 0.000 0.267 92 Q C -1.912 174.316 176.000 0.379 0.000 0.991 92 Q CA -0.754 55.180 55.803 0.219 0.000 0.906 92 Q CB 2.248 31.121 28.738 0.224 0.000 1.422 92 Q HN 0.041 nan 8.270 nan 0.000 0.400 93 V N 3.317 123.384 119.914 0.255 0.000 2.546 93 V HA 0.227 4.346 4.120 -0.001 0.000 0.284 93 V C 0.225 176.290 176.094 -0.050 0.000 1.050 93 V CA -0.683 61.702 62.300 0.140 0.000 0.981 93 V CB 1.283 33.129 31.823 0.038 0.000 0.990 93 V HN 0.730 nan 8.190 nan 0.000 0.474 94 N N 7.562 125.921 118.700 -0.568 0.000 2.416 94 N HA 0.115 4.855 4.740 -0.001 0.000 0.271 94 N C -1.002 174.165 175.510 -0.572 0.000 1.245 94 N CA -1.785 50.495 53.050 -1.283 0.000 0.940 94 N CB 1.087 38.453 38.487 -1.867 0.000 1.175 94 N HN 0.376 nan 8.380 nan 0.000 0.483 95 P HA -0.084 nan 4.420 nan 0.000 0.225 95 P C -0.206 176.978 177.300 -0.193 0.000 1.148 95 P CA 0.973 63.956 63.100 -0.195 0.000 0.779 95 P CB 0.429 32.065 31.700 -0.107 0.000 0.780 96 N N -0.435 118.106 118.700 -0.265 0.000 2.273 96 N HA 0.050 4.789 4.740 -0.001 0.000 0.231 96 N C -0.176 175.209 175.510 -0.207 0.000 1.134 96 N CA 0.200 53.133 53.050 -0.195 0.000 0.856 96 N CB 0.002 38.392 38.487 -0.160 0.000 1.068 96 N HN 0.033 nan 8.380 nan 0.000 0.510 97 T N 4.076 118.485 114.554 -0.240 0.000 2.765 97 T HA 0.097 4.447 4.350 -0.001 0.000 0.284 97 T C -1.888 172.762 174.700 -0.084 0.000 0.946 97 T CA -0.576 61.412 62.100 -0.188 0.000 1.185 97 T CB 0.734 69.501 68.868 -0.169 0.000 0.887 97 T HN 0.213 nan 8.240 nan 0.000 0.532 98 P HA 0.271 nan 4.420 nan 0.000 0.276 98 P C -0.171 177.165 177.300 0.059 0.000 1.244 98 P CA -0.597 62.482 63.100 -0.035 0.000 0.801 98 P CB 0.939 32.592 31.700 -0.078 0.000 1.006 99 E N 1.373 121.559 120.200 -0.023 0.000 2.414 99 E HA 0.081 4.431 4.350 -0.001 0.000 0.263 99 E C 0.346 176.888 176.600 -0.097 0.000 1.000 99 E CA 0.454 56.811 56.400 -0.072 0.000 0.914 99 E CB 0.158 29.786 29.700 -0.121 0.000 0.948 99 E HN 0.583 nan 8.360 nan 0.000 0.444 100 H N 0.746 119.645 119.070 -0.284 0.000 2.918 100 H HA 0.579 5.135 4.556 -0.001 0.000 0.303 100 H C -1.073 173.967 175.328 -0.480 0.000 1.380 100 H CA -1.115 54.665 56.048 -0.447 0.000 1.134 100 H CB 1.049 30.525 29.762 -0.476 0.000 1.842 100 H HN 0.365 nan 8.280 nan 0.000 0.533 101 K N 0.133 120.180 120.400 -0.588 0.000 2.555 101 K HA 0.506 4.825 4.320 -0.001 0.000 0.279 101 K C -1.657 174.719 176.600 -0.372 0.000 0.986 101 K CA -0.661 55.332 56.287 -0.489 0.000 0.880 101 K CB 2.542 34.796 32.500 -0.409 0.000 1.474 101 K HN 0.243 nan 8.250 nan 0.000 0.433 102 F N 1.600 121.669 119.950 0.199 0.000 2.495 102 F HA 0.498 5.024 4.527 -0.001 0.000 0.327 102 F C 0.007 175.982 175.800 0.293 0.000 1.103 102 F CA -0.585 57.583 58.000 0.280 0.000 0.949 102 F CB 1.917 41.068 39.000 0.252 0.000 1.142 102 F HN 0.383 nan 8.300 nan 0.000 0.457 103 K N 0.510 121.193 120.400 0.472 0.000 2.556 103 K HA 0.690 5.010 4.320 -0.001 0.000 0.274 103 K C -1.624 175.118 176.600 0.237 0.000 0.966 103 K CA -0.818 55.636 56.287 0.278 0.000 0.865 103 K CB 1.976 34.546 32.500 0.118 0.000 1.444 103 K HN 0.482 nan 8.250 nan 0.000 0.433 104 S N 1.700 117.500 115.700 0.166 0.000 2.541 104 S HA 0.435 4.905 4.470 -0.001 0.000 0.283 104 S C 0.014 174.711 174.600 0.161 0.000 1.196 104 S CA -0.892 57.437 58.200 0.215 0.000 1.062 104 S CB 0.486 63.774 63.200 0.147 0.000 1.009 104 S HN 0.398 nan 8.310 nan 0.000 0.502 105 I N 2.817 123.504 120.570 0.194 0.000 2.499 105 I HA 0.344 4.514 4.170 -0.001 0.000 0.296 105 I C 0.525 176.686 176.117 0.072 0.000 0.992 105 I CA -0.286 61.002 61.300 -0.019 0.000 1.297 105 I CB 0.937 38.718 38.000 -0.365 0.000 1.410 105 I HN 0.549 nan 8.210 nan 0.000 0.507 106 K N 3.038 123.463 120.400 0.042 0.000 2.185 106 K HA 0.678 4.998 4.320 -0.001 0.000 0.240 106 K C -0.331 176.300 176.600 0.051 0.000 0.983 106 K CA -0.832 55.495 56.287 0.067 0.000 0.873 106 K CB 1.511 34.044 32.500 0.056 0.000 1.118 106 K HN 0.675 nan 8.250 nan 0.000 0.441 107 A N 0.382 123.239 122.820 0.061 0.000 2.565 107 A HA 0.343 4.663 4.320 -0.001 0.000 0.237 107 A C 1.193 178.805 177.584 0.046 0.000 1.053 107 A CA 1.188 53.255 52.037 0.051 0.000 0.755 107 A CB -0.947 18.084 19.000 0.052 0.000 0.980 107 A HN 0.933 nan 8.150 nan 0.000 0.506 108 G N 1.372 110.194 108.800 0.037 0.000 2.253 108 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.251 108 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.251 108 G C 0.093 175.016 174.900 0.040 0.000 0.998 108 G CA 0.569 45.693 45.100 0.039 0.000 0.621 108 G HN 0.920 nan 8.290 nan 0.000 0.524 109 E N 0.864 121.094 120.200 0.049 0.000 2.313 109 E HA 0.575 4.925 4.350 -0.001 0.000 0.272 109 E C -0.166 176.490 176.600 0.094 0.000 1.038 109 E CA -0.118 56.317 56.400 0.058 0.000 0.863 109 E CB 1.274 31.004 29.700 0.050 0.000 1.060 109 E HN 0.171 nan 8.360 nan 0.000 0.402 110 S N 1.304 117.043 115.700 0.066 0.000 2.654 110 S HA 0.696 5.165 4.470 -0.001 0.000 0.283 110 S C -0.683 174.011 174.600 0.157 0.000 1.180 110 S CA -0.697 57.513 58.200 0.017 0.000 1.021 110 S CB 0.383 63.539 63.200 -0.072 0.000 1.018 110 S HN 0.477 nan 8.310 nan 0.000 0.532 111 F N -0.790 119.057 119.950 -0.171 0.000 2.817 111 F HA 0.581 5.108 4.527 -0.001 0.000 0.317 111 F C -1.249 174.372 175.800 -0.298 0.000 1.168 111 F CA -1.316 56.560 58.000 -0.208 0.000 0.911 111 F CB 0.960 39.866 39.000 -0.156 0.000 1.337 111 F HN 0.319 nan 8.300 nan 0.000 0.464 112 N N 1.080 119.608 118.700 -0.286 0.000 2.405 112 N HA 0.580 5.320 4.740 -0.001 0.000 0.299 112 N C -1.672 173.588 175.510 -0.417 0.000 1.075 112 N CA -0.354 52.356 53.050 -0.566 0.000 0.884 112 N CB 2.719 40.610 38.487 -0.993 0.000 1.194 112 N HN 0.486 nan 8.380 nan 0.000 0.491 113 I N 1.597 121.896 120.570 -0.452 0.000 2.404 113 I HA 0.214 4.383 4.170 -0.001 0.000 0.293 113 I C -0.660 175.329 176.117 -0.212 0.000 0.992 113 I CA -0.649 60.485 61.300 -0.277 0.000 1.149 113 I CB 1.659 39.317 38.000 -0.569 0.000 1.315 113 I HN 0.335 nan 8.210 nan 0.000 0.446 114 L N 7.912 129.223 121.223 0.147 0.000 2.297 114 L HA 0.699 5.039 4.340 -0.001 0.000 0.277 114 L C 0.035 176.990 176.870 0.142 0.000 1.040 114 L CA -0.375 54.565 54.840 0.167 0.000 0.867 114 L CB 0.369 42.587 42.059 0.266 0.000 1.244 114 L HN 0.668 nan 8.230 nan 0.000 0.433 115 A N 4.828 127.691 122.820 0.071 0.000 2.404 115 A HA 0.537 4.856 4.320 -0.001 0.000 0.273 115 A C -0.154 177.542 177.584 0.186 0.000 1.144 115 A CA -0.255 51.878 52.037 0.161 0.000 0.806 115 A CB -0.325 18.768 19.000 0.156 0.000 1.080 115 A HN 0.805 nan 8.150 nan 0.000 0.509 116 C N 1.053 120.487 119.300 0.223 0.000 2.614 116 C HA 0.661 5.120 4.460 -0.001 0.000 0.320 116 C C -0.626 174.518 174.990 0.256 0.000 1.200 116 C CA -0.633 58.508 59.018 0.205 0.000 1.700 116 C CB 1.092 28.927 27.740 0.159 0.000 2.275 116 C HN 0.809 nan 8.230 nan 0.000 0.492 117 Y N 1.665 122.022 120.300 0.095 0.000 2.363 117 Y HA 0.353 4.903 4.550 -0.001 0.000 0.325 117 Y C 0.480 176.423 175.900 0.070 0.000 0.984 117 Y CA -0.213 57.940 58.100 0.087 0.000 1.248 117 Y CB 0.305 38.809 38.460 0.074 0.000 1.116 117 Y HN 0.931 nan 8.280 nan 0.000 0.470 118 E N 4.093 124.092 120.200 -0.335 0.000 2.252 118 E HA -0.252 4.098 4.350 -0.001 0.000 0.218 118 E C 0.970 177.521 176.600 -0.082 0.000 1.253 118 E CA 0.940 57.186 56.400 -0.257 0.000 0.705 118 E CB -1.526 27.947 29.700 -0.377 0.000 1.172 118 E HN 1.276 nan 8.360 nan 0.000 0.369 119 G N -0.814 107.969 108.800 -0.029 0.000 2.148 119 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.254 119 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.254 119 G C 0.173 175.091 174.900 0.029 0.000 0.981 119 G CA 0.319 45.417 45.100 -0.003 0.000 0.670 119 G HN 0.734 nan 8.290 nan 0.000 0.528 120 C N 1.263 120.602 119.300 0.065 0.000 2.340 120 C HA 0.703 5.162 4.460 -0.001 0.000 0.323 120 C C -2.257 172.803 174.990 0.117 0.000 1.260 120 C CA -2.240 56.832 59.018 0.090 0.000 1.464 120 C CB 1.045 28.851 27.740 0.111 0.000 2.156 120 C HN 0.232 nan 8.230 nan 0.000 0.476 121 P HA 0.207 nan 4.420 nan 0.000 0.263 121 P C 0.361 177.723 177.300 0.103 0.000 1.195 121 P CA 0.771 63.931 63.100 0.100 0.000 0.762 121 P CB 0.826 32.571 31.700 0.076 0.000 0.799 122 G N 1.837 110.708 108.800 0.117 0.000 2.828 122 G HA2 0.208 4.168 3.960 -0.001 0.000 0.201 122 G HA3 0.208 4.168 3.960 -0.001 0.000 0.201 122 G C -0.019 174.934 174.900 0.089 0.000 1.102 122 G CA 0.245 45.406 45.100 0.101 0.000 0.815 122 G HN 0.601 nan 8.290 nan 0.000 0.590 123 S N -1.015 114.751 115.700 0.111 0.000 2.596 123 S HA 0.667 5.136 4.470 -0.001 0.000 0.270 123 S C -1.196 173.481 174.600 0.129 0.000 1.155 123 S CA -0.292 57.983 58.200 0.124 0.000 0.827 123 S CB 1.845 65.129 63.200 0.140 0.000 1.130 123 S HN 1.052 nan 8.310 nan 0.000 0.467 124 V N -0.292 119.702 119.914 0.133 0.000 2.735 124 V HA 1.008 5.128 4.120 -0.001 0.000 0.310 124 V C -1.150 175.013 176.094 0.115 0.000 1.061 124 V CA -0.927 61.403 62.300 0.050 0.000 0.913 124 V CB 0.404 32.280 31.823 0.088 0.000 1.005 124 V HN 1.549 nan 8.190 nan 0.000 0.428 125 Y N 0.909 121.170 120.300 -0.066 0.000 2.662 125 Y HA 0.883 5.432 4.550 -0.001 0.000 0.334 125 Y C -0.098 175.685 175.900 -0.195 0.000 1.185 125 Y CA -0.693 57.335 58.100 -0.121 0.000 1.074 125 Y CB 0.965 39.337 38.460 -0.147 0.000 1.330 125 Y HN 1.034 nan 8.280 nan 0.000 0.458 126 G N 0.674 109.450 108.800 -0.040 0.000 2.400 126 G HA2 0.628 4.587 3.960 -0.001 0.000 0.301 126 G HA3 0.628 4.587 3.960 -0.001 0.000 0.301 126 G C -0.774 173.980 174.900 -0.242 0.000 1.154 126 G CA -0.300 44.670 45.100 -0.218 0.000 0.852 126 G HN 1.426 nan 8.290 nan 0.000 0.511 127 V N -0.728 118.899 119.914 -0.478 0.000 3.156 127 V HA 0.730 4.849 4.120 -0.001 0.000 0.310 127 V C -0.712 175.047 176.094 -0.559 0.000 1.234 127 V CA -1.468 60.522 62.300 -0.516 0.000 1.065 127 V CB 2.206 33.630 31.823 -0.665 0.000 1.088 127 V HN 0.730 nan 8.190 nan 0.000 0.451 128 N N 0.991 119.444 118.700 -0.411 0.000 2.397 128 N HA 0.378 5.117 4.740 -0.001 0.000 0.291 128 N C -1.251 174.186 175.510 -0.121 0.000 1.065 128 N CA -0.551 52.355 53.050 -0.239 0.000 0.884 128 N CB 2.131 40.496 38.487 -0.203 0.000 1.551 128 N HN 0.933 nan 8.380 nan 0.000 0.487 129 M N 3.576 123.190 119.600 0.024 0.000 2.268 129 M HA 0.153 4.632 4.480 -0.001 0.000 0.349 129 M C 0.045 176.352 176.300 0.012 0.000 1.485 129 M CA 0.349 55.682 55.300 0.055 0.000 1.094 129 M CB -0.039 32.604 32.600 0.071 0.000 1.843 129 M HN 0.348 nan 8.290 nan 0.000 0.460 130 R N 2.356 122.861 120.500 0.009 0.000 2.577 130 R HA 0.283 4.623 4.340 -0.001 0.000 0.269 130 R C 1.442 177.763 176.300 0.035 0.000 1.084 130 R CA 0.215 56.318 56.100 0.005 0.000 1.163 130 R CB 0.217 30.517 30.300 0.001 0.000 1.100 130 R HN 0.927 nan 8.270 nan 0.000 0.547 131 S N 0.537 116.250 115.700 0.022 0.000 2.400 131 S HA -0.179 4.291 4.470 -0.001 0.000 0.232 131 S C 1.338 175.981 174.600 0.071 0.000 1.025 131 S CA 0.950 59.172 58.200 0.036 0.000 0.993 131 S CB -0.027 63.177 63.200 0.007 0.000 0.808 131 S HN 0.502 nan 8.310 nan 0.000 0.478 132 Q N 0.814 120.672 119.800 0.097 0.000 2.444 132 Q HA 0.258 4.598 4.340 -0.001 0.000 0.206 132 Q C 1.506 177.670 176.000 0.274 0.000 0.948 132 Q CA 0.747 56.650 55.803 0.168 0.000 0.946 132 Q CB -0.160 28.711 28.738 0.221 0.000 1.027 132 Q HN 0.865 nan 8.270 nan 0.000 0.513 133 G N 1.082 110.013 108.800 0.217 0.000 2.144 133 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 133 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 133 G C 0.428 175.474 174.900 0.244 0.000 0.988 133 G CA 0.519 45.783 45.100 0.273 0.000 0.659 133 G HN 0.462 nan 8.290 nan 0.000 0.522 134 T N -1.135 113.512 114.554 0.154 0.000 2.922 134 T HA 0.845 5.194 4.350 -0.001 0.000 0.281 134 T C 0.334 175.079 174.700 0.076 0.000 1.005 134 T CA -0.312 61.846 62.100 0.095 0.000 0.982 134 T CB 2.413 71.273 68.868 -0.012 0.000 1.158 134 T HN 1.415 nan 8.240 nan 0.000 0.566 135 I N -2.884 117.747 120.570 0.103 0.000 2.994 135 I HA 0.734 4.904 4.170 -0.001 0.000 0.306 135 I C -1.231 174.969 176.117 0.138 0.000 1.195 135 I CA -1.558 59.775 61.300 0.056 0.000 1.001 135 I CB 2.375 40.353 38.000 -0.036 0.000 1.244 135 I HN 0.390 nan 8.210 nan 0.000 0.437 136 K N 2.987 123.423 120.400 0.061 0.000 2.229 136 K HA 0.582 4.902 4.320 -0.001 0.000 0.247 136 K C -0.055 176.606 176.600 0.102 0.000 1.117 136 K CA 0.002 56.344 56.287 0.092 0.000 1.036 136 K CB 0.610 33.101 32.500 -0.016 0.000 1.654 136 K HN 0.865 nan 8.250 nan 0.000 0.405 137 G N -0.448 108.530 108.800 0.297 0.000 2.795 137 G HA2 0.435 4.394 3.960 -0.001 0.000 0.267 137 G HA3 0.435 4.394 3.960 -0.001 0.000 0.267 137 G C -0.988 173.743 174.900 -0.282 0.000 1.362 137 G CA -0.657 44.420 45.100 -0.037 0.000 1.048 137 G HN 0.308 nan 8.290 nan 0.000 0.547 138 S N -0.324 114.899 115.700 -0.795 0.000 2.774 138 S HA 0.594 5.064 4.470 -0.001 0.000 0.297 138 S C -1.565 172.536 174.600 -0.831 0.000 1.143 138 S CA -0.258 57.577 58.200 -0.608 0.000 1.090 138 S CB 0.367 63.237 63.200 -0.548 0.000 1.019 138 S HN 0.357 nan 8.310 nan 0.000 0.482 139 F N 3.855 123.636 119.950 -0.281 0.000 2.569 139 F HA 0.648 5.175 4.527 -0.001 0.000 0.312 139 F C -0.003 175.809 175.800 0.020 0.000 1.109 139 F CA -1.155 56.737 58.000 -0.180 0.000 0.919 139 F CB 1.415 40.138 39.000 -0.462 0.000 1.211 139 F HN 0.328 nan 8.300 nan 0.000 0.446 140 I N 0.141 120.861 120.570 0.251 0.000 3.067 140 I HA 0.841 5.011 4.170 -0.001 0.000 0.312 140 I C -0.115 176.159 176.117 0.261 0.000 1.073 140 I CA -1.512 59.920 61.300 0.219 0.000 1.016 140 I CB 1.156 39.239 38.000 0.138 0.000 1.227 140 I HN 0.660 nan 8.210 nan 0.000 0.456 141 A N 1.951 124.905 122.820 0.223 0.000 2.572 141 A HA 0.393 4.713 4.320 -0.001 0.000 0.256 141 A C 1.285 179.036 177.584 0.279 0.000 1.041 141 A CA 1.108 53.274 52.037 0.216 0.000 0.790 141 A CB -1.476 17.626 19.000 0.170 0.000 0.947 141 A HN 2.225 nan 8.150 nan 0.000 0.518 142 G N 1.484 110.412 108.800 0.214 0.000 2.211 142 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.201 142 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.201 142 G C 0.832 175.826 174.900 0.156 0.000 0.997 142 G CA 0.767 45.931 45.100 0.108 0.000 0.652 142 G HN 1.950 nan 8.290 nan 0.000 0.500 143 T N -1.456 113.270 114.554 0.285 0.000 3.086 143 T HA 0.385 4.734 4.350 -0.001 0.000 0.250 143 T C 1.202 176.082 174.700 0.301 0.000 1.074 143 T CA 0.487 62.783 62.100 0.326 0.000 0.988 143 T CB -0.257 68.878 68.868 0.444 0.000 0.988 143 T HN 0.575 nan 8.240 nan 0.000 0.530 144 C N 2.137 121.584 119.300 0.245 0.000 2.611 144 C HA 0.517 4.977 4.460 -0.001 0.000 0.416 144 C C 2.078 177.105 174.990 0.062 0.000 1.366 144 C CA 0.835 59.962 59.018 0.181 0.000 1.761 144 C CB -0.903 26.931 27.740 0.158 0.000 2.619 144 C HN 0.992 nan 8.230 nan 0.000 0.606 145 G N 3.172 111.957 108.800 -0.026 0.000 2.157 145 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.248 145 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.248 145 G C 0.204 175.157 174.900 0.089 0.000 0.979 145 G CA 0.250 45.312 45.100 -0.062 0.000 0.650 145 G HN 0.786 nan 8.290 nan 0.000 0.529 146 S N -0.522 115.301 115.700 0.206 0.000 2.568 146 S HA 0.449 4.919 4.470 -0.001 0.000 0.282 146 S C 0.732 175.554 174.600 0.371 0.000 1.338 146 S CA 0.024 58.409 58.200 0.309 0.000 1.045 146 S CB 1.730 65.205 63.200 0.458 0.000 0.873 146 S HN 0.708 nan 8.310 nan 0.000 0.516 147 V N 2.143 122.295 119.914 0.396 0.000 2.481 147 V HA 0.627 4.746 4.120 -0.001 0.000 0.286 147 V C 0.812 177.295 176.094 0.648 0.000 1.042 147 V CA -0.644 61.970 62.300 0.522 0.000 0.928 147 V CB 1.445 33.535 31.823 0.444 0.000 0.986 147 V HN 0.939 nan 8.190 nan 0.000 0.462 148 G N 3.490 112.759 108.800 0.782 0.000 2.356 148 G HA2 0.693 4.653 3.960 -0.001 0.000 0.322 148 G HA3 0.693 4.653 3.960 -0.001 0.000 0.322 148 G C -1.271 174.041 174.900 0.686 0.000 1.125 148 G CA -0.360 45.181 45.100 0.736 0.000 0.885 148 G HN 0.884 nan 8.290 nan 0.000 0.467 149 Y N -0.440 120.108 120.300 0.413 0.000 2.638 149 Y HA 0.753 5.302 4.550 -0.001 0.000 0.335 149 Y C -0.914 175.104 175.900 0.196 0.000 1.155 149 Y CA -1.735 56.517 58.100 0.254 0.000 1.046 149 Y CB 1.631 40.178 38.460 0.145 0.000 1.303 149 Y HN 0.902 nan 8.280 nan 0.000 0.460 150 V N 0.347 120.386 119.914 0.209 0.000 2.971 150 V HA 0.727 4.847 4.120 -0.001 0.000 0.309 150 V C -1.656 174.582 176.094 0.240 0.000 1.130 150 V CA -1.225 61.154 62.300 0.131 0.000 0.964 150 V CB 1.808 33.679 31.823 0.081 0.000 1.029 150 V HN 0.917 nan 8.190 nan 0.000 0.427 151 L N 3.143 124.475 121.223 0.181 0.000 2.298 151 L HA 0.722 5.062 4.340 -0.001 0.000 0.284 151 L C -0.176 176.780 176.870 0.143 0.000 1.013 151 L CA -0.070 54.864 54.840 0.156 0.000 0.824 151 L CB 1.515 43.644 42.059 0.117 0.000 1.221 151 L HN 0.806 nan 8.230 nan 0.000 0.418 152 E N 3.681 124.000 120.200 0.198 0.000 2.263 152 E HA 0.279 4.628 4.350 -0.001 0.000 0.268 152 E C -0.854 175.833 176.600 0.145 0.000 0.884 152 E CA -0.856 55.642 56.400 0.163 0.000 0.766 152 E CB 1.531 31.330 29.700 0.165 0.000 1.196 152 E HN 0.480 nan 8.360 nan 0.000 0.416 153 N N 1.860 120.608 118.700 0.079 0.000 2.705 153 N HA -0.230 4.509 4.740 -0.001 0.000 0.255 153 N C 0.592 176.117 175.510 0.024 0.000 1.008 153 N CA 1.319 54.398 53.050 0.049 0.000 0.742 153 N CB -1.133 37.388 38.487 0.058 0.000 0.906 153 N HN 1.068 nan 8.380 nan 0.000 0.541 154 G N -0.832 107.975 108.800 0.012 0.000 2.203 154 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.263 154 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.263 154 G C 0.080 174.941 174.900 -0.065 0.000 1.012 154 G CA 0.680 45.767 45.100 -0.021 0.000 0.749 154 G HN 0.607 nan 8.290 nan 0.000 0.512 155 I N -0.165 120.363 120.570 -0.071 0.000 2.436 155 I HA 0.433 4.603 4.170 -0.001 0.000 0.289 155 I C -0.126 175.818 176.117 -0.289 0.000 1.010 155 I CA -1.201 59.959 61.300 -0.233 0.000 1.098 155 I CB 1.803 39.596 38.000 -0.344 0.000 1.266 155 I HN 0.040 nan 8.210 nan 0.000 0.434 156 L N 7.959 128.958 121.223 -0.374 0.000 2.290 156 L HA 0.388 4.727 4.340 -0.001 0.000 0.284 156 L C -1.434 175.100 176.870 -0.559 0.000 1.078 156 L CA 0.248 54.870 54.840 -0.364 0.000 0.815 156 L CB 0.144 41.955 42.059 -0.415 0.000 1.162 156 L HN 0.286 nan 8.230 nan 0.000 0.435 157 Y N 5.031 125.171 120.300 -0.267 0.000 2.341 157 Y HA 0.455 5.005 4.550 -0.001 0.000 0.338 157 Y C -0.585 175.190 175.900 -0.208 0.000 0.965 157 Y CA -0.313 57.654 58.100 -0.221 0.000 1.108 157 Y CB 1.321 39.753 38.460 -0.048 0.000 1.180 157 Y HN 0.431 nan 8.280 nan 0.000 0.458 158 F N 3.100 123.093 119.950 0.072 0.000 2.405 158 F HA 0.333 4.860 4.527 -0.001 0.000 0.355 158 F C 0.884 176.908 175.800 0.374 0.000 1.121 158 F CA -0.508 57.526 58.000 0.058 0.000 1.112 158 F CB 1.116 39.808 39.000 -0.513 0.000 1.126 158 F HN 0.429 nan 8.300 nan 0.000 0.481 159 V N 1.447 121.758 119.914 0.662 0.000 3.562 159 V HA 0.348 4.467 4.120 -0.001 0.000 0.270 159 V C -0.808 175.643 176.094 0.595 0.000 1.418 159 V CA -0.196 62.423 62.300 0.530 0.000 1.033 159 V CB -0.248 31.646 31.823 0.119 0.000 0.820 159 V HN 0.658 nan 8.190 nan 0.000 0.441 160 Y N 0.530 121.142 120.300 0.520 0.000 2.552 160 Y HA 0.733 5.283 4.550 -0.001 0.000 0.337 160 Y C -1.138 174.966 175.900 0.340 0.000 1.094 160 Y CA -1.121 57.189 58.100 0.350 0.000 1.028 160 Y CB 2.261 40.831 38.460 0.183 0.000 1.321 160 Y HN 0.197 nan 8.280 nan 0.000 0.456 161 M N 5.561 124.923 119.600 -0.396 0.000 2.213 161 M HA 0.335 4.814 4.480 -0.001 0.000 0.286 161 M C -2.031 173.928 176.300 -0.569 0.000 1.008 161 M CA -0.664 54.455 55.300 -0.301 0.000 0.937 161 M CB 0.996 33.332 32.600 -0.440 0.000 1.600 161 M HN 0.924 nan 8.290 nan 0.000 0.450 162 H N 3.298 122.155 119.070 -0.354 0.000 2.803 162 H HA 0.221 4.777 4.556 -0.001 0.000 0.330 162 H C -0.150 175.029 175.328 -0.248 0.000 1.057 162 H CA 1.222 57.072 56.048 -0.330 0.000 1.458 162 H CB 0.598 30.107 29.762 -0.422 0.000 1.470 162 H HN 0.709 nan 8.280 nan 0.000 0.560 163 H N 3.668 122.265 119.070 -0.789 0.000 2.373 163 H HA 0.157 4.712 4.556 -0.001 0.000 0.290 163 H C -0.230 174.858 175.328 -0.399 0.000 0.989 163 H CA 0.934 56.746 56.048 -0.394 0.000 1.250 163 H CB 0.759 30.384 29.762 -0.229 0.000 1.477 163 H HN 0.489 nan 8.280 nan 0.000 0.551 164 L N -1.384 119.565 121.223 -0.457 0.000 2.765 164 L HA 0.503 4.843 4.340 -0.001 0.000 0.263 164 L C -0.925 175.940 176.870 -0.010 0.000 1.068 164 L CA -1.031 53.686 54.840 -0.204 0.000 0.903 164 L CB 2.508 44.506 42.059 -0.101 0.000 1.512 164 L HN -0.112 nan 8.230 nan 0.000 0.404 165 E N 0.622 120.883 120.200 0.101 0.000 2.187 165 E HA 0.638 4.987 4.350 -0.001 0.000 0.268 165 E C -1.302 175.286 176.600 -0.019 0.000 0.896 165 E CA -0.772 55.694 56.400 0.111 0.000 0.766 165 E CB 1.598 31.422 29.700 0.206 0.000 1.142 165 E HN 0.699 nan 8.360 nan 0.000 0.408 166 L N 2.605 123.771 121.223 -0.094 0.000 2.468 166 L HA 0.282 4.622 4.340 -0.001 0.000 0.254 166 L C 1.791 178.626 176.870 -0.059 0.000 1.171 166 L CA 0.028 54.816 54.840 -0.086 0.000 0.809 166 L CB 0.606 42.586 42.059 -0.132 0.000 1.155 166 L HN 0.884 nan 8.230 nan 0.000 0.473 167 G N 0.480 109.260 108.800 -0.033 0.000 2.450 167 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.220 167 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.220 167 G C 1.049 175.931 174.900 -0.029 0.000 1.130 167 G CA 0.844 45.932 45.100 -0.021 0.000 0.760 167 G HN 0.818 nan 8.290 nan 0.000 0.557 168 N N 0.389 119.063 118.700 -0.042 0.000 2.449 168 N HA 0.185 4.925 4.740 -0.001 0.000 0.191 168 N C 1.531 176.998 175.510 -0.072 0.000 1.161 168 N CA 0.965 53.988 53.050 -0.045 0.000 0.863 168 N CB -0.196 38.269 38.487 -0.037 0.000 0.980 168 N HN 0.525 nan 8.380 nan 0.000 0.458 169 G N -0.899 107.840 108.800 -0.101 0.000 2.199 169 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.254 169 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.254 169 G C -0.014 174.685 174.900 -0.335 0.000 0.982 169 G CA 0.371 45.376 45.100 -0.159 0.000 0.632 169 G HN 0.473 nan 8.290 nan 0.000 0.529 170 S N 0.423 115.969 115.700 -0.257 0.000 2.576 170 S HA 0.520 4.990 4.470 -0.001 0.000 0.276 170 S C 0.056 174.448 174.600 -0.347 0.000 1.339 170 S CA -0.199 57.847 58.200 -0.255 0.000 1.039 170 S CB 0.468 63.585 63.200 -0.139 0.000 0.902 170 S HN 0.502 nan 8.310 nan 0.000 0.516 171 H N -0.069 119.073 119.070 0.119 0.000 2.458 171 H HA 0.566 5.121 4.556 -0.001 0.000 0.330 171 H C -0.543 174.892 175.328 0.178 0.000 1.111 171 H CA -0.620 55.568 56.048 0.235 0.000 1.245 171 H CB 0.959 30.971 29.762 0.417 0.000 1.456 171 H HN 0.227 nan 8.280 nan 0.000 0.488 172 V N 2.358 122.410 119.914 0.230 0.000 2.628 172 V HA 0.788 4.907 4.120 -0.001 0.000 0.306 172 V C 0.495 176.653 176.094 0.107 0.000 1.045 172 V CA -0.358 61.998 62.300 0.094 0.000 0.905 172 V CB 1.746 33.483 31.823 -0.143 0.000 0.997 172 V HN 1.013 nan 8.190 nan 0.000 0.436 173 G N 2.117 111.005 108.800 0.147 0.000 2.645 173 G HA2 0.721 4.681 3.960 -0.001 0.000 0.292 173 G HA3 0.721 4.681 3.960 -0.001 0.000 0.292 173 G C -0.933 173.887 174.900 -0.133 0.000 1.415 173 G CA 0.044 44.988 45.100 -0.261 0.000 0.785 173 G HN 0.931 nan 8.290 nan 0.000 0.483 174 S N -0.846 114.667 115.700 -0.312 0.000 2.715 174 S HA 0.770 5.239 4.470 -0.001 0.000 0.307 174 S C -0.145 174.293 174.600 -0.271 0.000 1.119 174 S CA -0.713 57.299 58.200 -0.314 0.000 0.937 174 S CB 1.800 64.715 63.200 -0.474 0.000 1.150 174 S HN 1.103 nan 8.310 nan 0.000 0.521 175 N N -0.705 117.753 118.700 -0.404 0.000 2.491 175 N HA 0.376 5.115 4.740 -0.001 0.000 0.279 175 N C -0.495 174.828 175.510 -0.312 0.000 1.236 175 N CA -1.092 51.841 53.050 -0.195 0.000 0.982 175 N CB -0.531 37.826 38.487 -0.216 0.000 1.194 175 N HN 0.532 nan 8.380 nan 0.000 0.582 176 F N -1.811 118.131 119.950 -0.014 0.000 2.769 176 F HA 0.225 4.752 4.527 -0.001 0.000 0.304 176 F C 1.620 177.256 175.800 -0.274 0.000 1.158 176 F CA 0.079 57.980 58.000 -0.164 0.000 1.398 176 F CB -0.094 38.752 39.000 -0.256 0.000 1.094 176 F HN 0.561 nan 8.300 nan 0.000 0.553 177 E N 0.017 120.150 120.200 -0.112 0.000 2.474 177 E HA 0.196 4.546 4.350 -0.001 0.000 0.195 177 E C 1.810 178.315 176.600 -0.158 0.000 1.039 177 E CA 0.618 56.943 56.400 -0.125 0.000 0.881 177 E CB -0.012 29.634 29.700 -0.090 0.000 0.970 177 E HN 0.267 nan 8.360 nan 0.000 0.486 178 G N 0.781 109.455 108.800 -0.209 0.000 2.141 178 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.242 178 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.242 178 G C -0.240 174.506 174.900 -0.257 0.000 0.982 178 G CA 0.252 45.216 45.100 -0.227 0.000 0.662 178 G HN 0.342 nan 8.290 nan 0.000 0.527 179 E N -0.253 119.782 120.200 -0.275 0.000 2.174 179 E HA 0.560 4.910 4.350 -0.001 0.000 0.282 179 E C 0.241 176.621 176.600 -0.366 0.000 0.992 179 E CA -0.808 55.420 56.400 -0.285 0.000 0.803 179 E CB 1.153 30.697 29.700 -0.259 0.000 1.090 179 E HN 0.228 nan 8.360 nan 0.000 0.396 180 M N 3.520 122.938 119.600 -0.303 0.000 2.188 180 M HA 0.139 4.619 4.480 -0.001 0.000 0.354 180 M C -1.240 174.989 176.300 -0.119 0.000 1.342 180 M CA -0.092 55.057 55.300 -0.251 0.000 1.117 180 M CB 0.113 32.595 32.600 -0.197 0.000 1.670 180 M HN 0.384 nan 8.290 nan 0.000 0.466 181 Y N 3.817 124.127 120.300 0.018 0.000 2.712 181 Y HA 0.272 4.822 4.550 -0.001 0.000 0.333 181 Y C 1.570 177.597 175.900 0.211 0.000 1.225 181 Y CA 1.380 59.546 58.100 0.110 0.000 1.499 181 Y CB 0.381 38.952 38.460 0.185 0.000 1.288 181 Y HN 0.969 nan 8.280 nan 0.000 0.575 182 G N 1.514 110.485 108.800 0.285 0.000 2.184 182 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.264 182 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.264 182 G C 1.050 175.820 174.900 -0.217 0.000 0.975 182 G CA 0.424 45.607 45.100 0.139 0.000 0.642 182 G HN 1.850 nan 8.290 nan 0.000 0.536 183 G N -1.600 107.148 108.800 -0.087 0.000 2.168 183 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.257 183 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.257 183 G C 0.424 175.205 174.900 -0.198 0.000 0.997 183 G CA 0.847 45.850 45.100 -0.161 0.000 0.708 183 G HN 1.374 nan 8.290 nan 0.000 0.520 184 Y N 1.236 121.510 120.300 -0.042 0.000 2.457 184 Y HA 0.370 4.919 4.550 -0.001 0.000 0.341 184 Y C 1.303 177.157 175.900 -0.076 0.000 1.240 184 Y CA 0.148 58.223 58.100 -0.042 0.000 1.437 184 Y CB 0.501 38.949 38.460 -0.020 0.000 1.328 184 Y HN 0.519 nan 8.280 nan 0.000 0.588 185 E N 1.130 121.379 120.200 0.082 0.000 2.313 185 E HA 0.160 4.510 4.350 -0.001 0.000 0.272 185 E C -1.059 175.559 176.600 0.029 0.000 1.038 185 E CA -0.918 55.493 56.400 0.018 0.000 0.863 185 E CB 0.837 30.548 29.700 0.019 0.000 1.060 185 E HN 0.565 nan 8.360 nan 0.000 0.402 186 D N 3.473 123.875 120.400 0.003 0.000 2.631 186 D HA 0.081 4.720 4.640 -0.001 0.000 0.227 186 D C -0.516 175.879 176.300 0.159 0.000 1.146 186 D CA -0.367 53.671 54.000 0.064 0.000 1.009 186 D CB 0.229 41.052 40.800 0.040 0.000 1.057 186 D HN 0.250 nan 8.370 nan 0.000 0.509 187 Q N 0.838 120.689 119.800 0.085 0.000 2.456 187 Q HA 0.337 4.676 4.340 -0.001 0.000 0.283 187 Q C -2.422 173.581 176.000 0.006 0.000 1.084 187 Q CA -1.715 54.123 55.803 0.059 0.000 0.801 187 Q CB 2.557 31.326 28.738 0.052 0.000 1.434 187 Q HN 0.141 nan 8.270 nan 0.000 0.419 188 P HA 0.011 nan 4.420 nan 0.000 0.243 188 P C 0.047 177.340 177.300 -0.011 0.000 1.668 188 P CA 0.204 63.287 63.100 -0.029 0.000 0.898 188 P CB -0.043 31.634 31.700 -0.039 0.000 1.637 189 S N -0.224 115.478 115.700 0.003 0.000 2.661 189 S HA 0.364 4.833 4.470 -0.001 0.000 0.265 189 S C 0.782 175.390 174.600 0.013 0.000 1.225 189 S CA -0.606 57.599 58.200 0.010 0.000 0.986 189 S CB 0.519 63.730 63.200 0.019 0.000 1.008 189 S HN 0.019 nan 8.310 nan 0.000 0.565 190 M N 1.214 120.824 119.600 0.016 0.000 2.866 190 M HA 0.157 4.637 4.480 -0.001 0.000 0.319 190 M C 0.289 176.608 176.300 0.032 0.000 1.244 190 M CA -0.341 54.970 55.300 0.018 0.000 0.974 190 M CB -0.076 32.531 32.600 0.011 0.000 1.291 190 M HN 0.722 nan 8.290 nan 0.000 0.513 191 Q N 1.005 120.837 119.800 0.053 0.000 2.386 191 Q HA 0.295 4.635 4.340 -0.001 0.000 0.282 191 Q C -0.851 175.211 176.000 0.104 0.000 1.050 191 Q CA 0.360 56.215 55.803 0.087 0.000 0.918 191 Q CB 0.832 29.655 28.738 0.141 0.000 1.266 191 Q HN 0.467 nan 8.270 nan 0.000 0.423 192 L N 1.744 123.032 121.223 0.107 0.000 2.343 192 L HA 0.188 4.528 4.340 -0.001 0.000 0.275 192 L C 1.534 178.528 176.870 0.205 0.000 1.056 192 L CA -0.472 54.431 54.840 0.105 0.000 0.804 192 L CB 1.139 43.234 42.059 0.060 0.000 1.203 192 L HN 0.912 nan 8.230 nan 0.000 0.440 193 E N 1.699 121.998 120.200 0.165 0.000 2.028 193 E HA 0.052 4.402 4.350 -0.001 0.000 0.191 193 E C 0.717 177.443 176.600 0.211 0.000 0.988 193 E CA 0.934 57.478 56.400 0.240 0.000 0.799 193 E CB 0.185 29.933 29.700 0.080 0.000 0.755 193 E HN 0.850 nan 8.360 nan 0.000 0.447 194 G N -0.917 107.943 108.800 0.100 0.000 2.434 194 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.671 194 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.671 194 G C -0.618 174.301 174.900 0.031 0.000 1.280 194 G CA -0.368 44.765 45.100 0.055 0.000 0.975 194 G HN 0.143 nan 8.290 nan 0.000 0.510 195 T N 1.046 115.605 114.554 0.009 0.000 2.834 195 T HA 0.393 4.743 4.350 -0.001 0.000 0.298 195 T C 0.709 175.400 174.700 -0.016 0.000 0.966 195 T CA 0.377 62.471 62.100 -0.010 0.000 1.141 195 T CB 0.655 69.510 68.868 -0.022 0.000 0.905 195 T HN 0.754 nan 8.240 nan 0.000 0.535 196 N N 3.084 121.765 118.700 -0.033 0.000 2.444 196 N HA 0.257 4.997 4.740 -0.001 0.000 0.271 196 N C -0.904 174.546 175.510 -0.099 0.000 1.069 196 N CA -0.371 52.648 53.050 -0.051 0.000 0.965 196 N CB 0.671 39.122 38.487 -0.059 0.000 1.092 196 N HN 0.253 nan 8.380 nan 0.000 0.476 197 V N 4.949 124.805 119.914 -0.097 0.000 2.350 197 V HA 0.283 4.402 4.120 -0.001 0.000 0.276 197 V C 0.495 176.466 176.094 -0.204 0.000 1.028 197 V CA -0.741 61.472 62.300 -0.146 0.000 0.860 197 V CB 1.048 32.828 31.823 -0.072 0.000 0.990 197 V HN 0.689 nan 8.190 nan 0.000 0.453 198 M N 3.005 122.349 119.600 -0.427 0.000 2.239 198 M HA 0.121 4.600 4.480 -0.001 0.000 0.348 198 M C 0.743 176.919 176.300 -0.207 0.000 1.239 198 M CA 0.548 55.563 55.300 -0.474 0.000 1.114 198 M CB 0.897 32.844 32.600 -1.088 0.000 1.641 198 M HN 0.673 nan 8.290 nan 0.000 0.453 199 S N 1.937 117.607 115.700 -0.050 0.000 2.423 199 S HA 0.111 4.580 4.470 -0.001 0.000 0.302 199 S C 1.138 175.868 174.600 0.216 0.000 1.143 199 S CA -0.496 57.758 58.200 0.089 0.000 1.080 199 S CB 0.281 63.526 63.200 0.075 0.000 1.081 199 S HN 0.687 nan 8.310 nan 0.000 0.522 200 S N 3.984 119.892 115.700 0.347 0.000 2.365 200 S HA -0.167 4.303 4.470 -0.001 0.000 0.225 200 S C 1.805 176.571 174.600 0.277 0.000 1.039 200 S CA 1.751 60.215 58.200 0.440 0.000 1.033 200 S CB -0.395 63.134 63.200 0.548 0.000 0.887 200 S HN 0.990 nan 8.310 nan 0.000 0.447 201 D N 1.548 122.126 120.400 0.298 0.000 2.178 201 D HA -0.133 4.507 4.640 -0.001 0.000 0.201 201 D C 1.316 177.861 176.300 0.407 0.000 0.980 201 D CA 1.001 55.258 54.000 0.428 0.000 0.842 201 D CB -0.730 40.327 40.800 0.429 0.000 0.948 201 D HN 0.231 nan 8.370 nan 0.000 0.472 202 N N 0.415 119.284 118.700 0.282 0.000 2.188 202 N HA -0.076 4.664 4.740 -0.001 0.000 0.184 202 N C 2.074 177.739 175.510 0.258 0.000 1.018 202 N CA 0.782 53.986 53.050 0.256 0.000 0.858 202 N CB -0.373 38.214 38.487 0.166 0.000 0.989 202 N HN 0.155 nan 8.380 nan 0.000 0.426 203 V N 0.460 120.506 119.914 0.218 0.000 2.427 203 V HA -0.122 3.998 4.120 -0.001 0.000 0.248 203 V C 2.333 178.509 176.094 0.137 0.000 1.051 203 V CA 0.946 63.372 62.300 0.209 0.000 1.048 203 V CB -0.461 31.515 31.823 0.256 0.000 0.666 203 V HN 0.056 nan 8.190 nan 0.000 0.456 204 V N 0.573 120.497 119.914 0.017 0.000 2.295 204 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 204 V C 2.770 178.844 176.094 -0.033 0.000 1.049 204 V CA 2.077 64.232 62.300 -0.241 0.000 1.024 204 V CB -1.236 30.193 31.823 -0.656 0.000 0.648 204 V HN 0.555 nan 8.190 nan 0.000 0.447 205 A N -0.245 122.752 122.820 0.295 0.000 1.892 205 A HA -0.290 4.030 4.320 -0.001 0.000 0.218 205 A C 2.131 179.878 177.584 0.271 0.000 1.188 205 A CA 2.308 54.606 52.037 0.434 0.000 0.631 205 A CB -0.800 18.464 19.000 0.439 0.000 0.822 205 A HN 0.538 nan 8.150 nan 0.000 0.447 206 F N 0.627 120.610 119.950 0.055 0.000 2.095 206 F HA -0.151 4.376 4.527 -0.001 0.000 0.298 206 F C 1.932 177.666 175.800 -0.111 0.000 1.104 206 F CA 1.787 59.753 58.000 -0.058 0.000 1.232 206 F CB -0.372 38.607 39.000 -0.036 0.000 0.987 206 F HN 0.146 nan 8.300 nan 0.000 0.475 207 L N -1.281 119.822 121.223 -0.201 0.000 2.083 207 L HA -0.266 4.074 4.340 -0.001 0.000 0.209 207 L C 2.410 179.137 176.870 -0.238 0.000 1.083 207 L CA 1.529 56.105 54.840 -0.439 0.000 0.752 207 L CB -1.041 40.751 42.059 -0.445 0.000 0.899 207 L HN 0.197 nan 8.230 nan 0.000 0.433 208 Y N -0.149 120.098 120.300 -0.088 0.000 2.145 208 Y HA -0.288 4.262 4.550 -0.001 0.000 0.286 208 Y C 2.722 178.587 175.900 -0.058 0.000 1.145 208 Y CA 0.923 59.002 58.100 -0.035 0.000 1.148 208 Y CB -0.271 38.205 38.460 0.026 0.000 0.981 208 Y HN 0.162 nan 8.280 nan 0.000 0.507 209 A N 0.262 123.117 122.820 0.059 0.000 1.892 209 A HA -0.282 4.038 4.320 -0.001 0.000 0.218 209 A C 2.380 179.899 177.584 -0.108 0.000 1.188 209 A CA 2.051 54.059 52.037 -0.048 0.000 0.631 209 A CB -1.346 17.558 19.000 -0.161 0.000 0.822 209 A HN 0.475 nan 8.150 nan 0.000 0.447 210 A N -0.364 122.310 122.820 -0.244 0.000 1.908 210 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 210 A C 2.196 179.790 177.584 0.016 0.000 1.181 210 A CA 1.577 53.514 52.037 -0.168 0.000 0.627 210 A CB -0.650 18.166 19.000 -0.307 0.000 0.818 210 A HN 0.497 nan 8.150 nan 0.000 0.445 211 L N -0.168 121.097 121.223 0.069 0.000 2.012 211 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 211 L C 2.302 179.181 176.870 0.016 0.000 1.073 211 L CA 1.029 55.882 54.840 0.022 0.000 0.748 211 L CB -0.581 41.506 42.059 0.047 0.000 0.891 211 L HN 0.336 nan 8.230 nan 0.000 0.431 212 I N -0.027 120.571 120.570 0.048 0.000 2.530 212 I HA -0.266 3.904 4.170 -0.001 0.000 0.257 212 I C 1.797 177.947 176.117 0.055 0.000 1.179 212 I CA 1.401 62.736 61.300 0.059 0.000 1.440 212 I CB -1.348 36.714 38.000 0.103 0.000 1.087 212 I HN 0.364 nan 8.210 nan 0.000 0.440 213 N N 0.510 119.228 118.700 0.030 0.000 2.336 213 N HA 0.084 4.824 4.740 -0.001 0.000 0.189 213 N C 1.302 176.826 175.510 0.024 0.000 1.113 213 N CA 0.893 53.961 53.050 0.029 0.000 0.858 213 N CB 0.432 38.928 38.487 0.015 0.000 0.970 213 N HN 0.405 nan 8.380 nan 0.000 0.471 214 G N -0.301 108.503 108.800 0.006 0.000 2.176 214 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.232 214 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.232 214 G C -0.354 174.535 174.900 -0.018 0.000 0.986 214 G CA -0.183 44.913 45.100 -0.007 0.000 0.643 214 G HN 0.433 nan 8.290 nan 0.000 0.522 215 E N 0.039 120.236 120.200 -0.004 0.000 2.289 215 E HA 0.598 4.947 4.350 -0.001 0.000 0.278 215 E C 0.929 177.367 176.600 -0.270 0.000 1.032 215 E CA -0.236 56.165 56.400 0.003 0.000 0.854 215 E CB 0.833 30.625 29.700 0.153 0.000 1.046 215 E HN 0.387 nan 8.360 nan 0.000 0.409 216 R N 2.314 122.586 120.500 -0.380 0.000 2.526 216 R HA 0.046 4.385 4.340 -0.001 0.000 0.346 216 R C 1.435 177.317 176.300 -0.697 0.000 0.926 216 R CA -0.196 55.480 56.100 -0.706 0.000 1.147 216 R CB 0.297 30.371 30.300 -0.377 0.000 1.629 216 R HN 0.754 nan 8.270 nan 0.000 0.516 217 W N 1.410 122.498 121.300 -0.354 0.000 2.387 217 W HA -0.198 4.461 4.660 -0.001 0.000 0.272 217 W C 0.542 176.947 176.519 -0.190 0.000 1.224 217 W CA 0.750 57.976 57.345 -0.198 0.000 1.210 217 W CB -0.632 28.790 29.460 -0.063 0.000 1.125 217 W HN 0.041 nan 8.180 nan 0.000 0.572 218 F N 0.697 120.047 119.950 -1.000 0.000 2.776 218 F HA 0.442 4.968 4.527 -0.001 0.000 0.300 218 F C 0.496 176.008 175.800 -0.480 0.000 1.116 218 F CA -0.851 56.562 58.000 -0.979 0.000 1.375 218 F CB -1.400 36.671 39.000 -1.549 0.000 1.109 218 F HN -0.340 nan 8.300 nan 0.000 0.585 219 V N 3.188 122.664 119.914 -0.731 0.000 2.427 219 V HA 0.208 4.328 4.120 -0.001 0.000 0.268 219 V C 0.743 176.694 176.094 -0.239 0.000 1.046 219 V CA -0.098 61.934 62.300 -0.447 0.000 0.970 219 V CB 0.304 31.825 31.823 -0.504 0.000 1.001 219 V HN 0.540 nan 8.190 nan 0.000 0.476 220 T N 1.824 116.282 114.554 -0.161 0.000 2.867 220 T HA 0.289 4.638 4.350 -0.001 0.000 0.286 220 T C 0.613 175.253 174.700 -0.099 0.000 1.022 220 T CA -0.690 61.346 62.100 -0.105 0.000 0.933 220 T CB 0.778 69.598 68.868 -0.081 0.000 1.280 220 T HN 0.648 nan 8.240 nan 0.000 0.566 221 N N -0.149 118.507 118.700 -0.073 0.000 2.389 221 N HA 0.190 4.930 4.740 -0.001 0.000 0.260 221 N C -0.585 174.890 175.510 -0.058 0.000 1.191 221 N CA -0.498 52.513 53.050 -0.064 0.000 0.885 221 N CB 0.378 38.834 38.487 -0.051 0.000 1.162 221 N HN 0.506 nan 8.380 nan 0.000 0.512 222 T N -0.424 114.089 114.554 -0.068 0.000 2.888 222 T HA 0.535 4.885 4.350 -0.001 0.000 0.288 222 T C -0.832 173.822 174.700 -0.077 0.000 1.063 222 T CA -0.585 61.476 62.100 -0.064 0.000 1.010 222 T CB 2.180 71.010 68.868 -0.064 0.000 1.214 222 T HN 0.085 nan 8.240 nan 0.000 0.533 223 S N 0.598 116.256 115.700 -0.070 0.000 2.537 223 S HA 0.696 5.166 4.470 -0.001 0.000 0.270 223 S C -1.591 172.968 174.600 -0.069 0.000 1.142 223 S CA -0.776 57.378 58.200 -0.077 0.000 0.870 223 S CB 1.282 64.445 63.200 -0.061 0.000 1.112 223 S HN 0.752 nan 8.310 nan 0.000 0.466 224 M N 4.450 124.003 119.600 -0.078 0.000 2.142 224 M HA 0.461 4.940 4.480 -0.001 0.000 0.299 224 M C -0.087 176.200 176.300 -0.022 0.000 0.960 224 M CA -0.479 54.790 55.300 -0.051 0.000 0.920 224 M CB 1.528 34.087 32.600 -0.067 0.000 1.541 224 M HN 0.779 nan 8.290 nan 0.000 0.429 225 S N 4.150 119.853 115.700 0.004 0.000 2.563 225 S HA 0.028 4.498 4.470 -0.001 0.000 0.284 225 S C 1.074 175.714 174.600 0.067 0.000 1.331 225 S CA -0.516 57.699 58.200 0.024 0.000 1.047 225 S CB 0.765 63.982 63.200 0.028 0.000 0.859 225 S HN 0.982 nan 8.310 nan 0.000 0.514 226 L N 1.156 122.418 121.223 0.065 0.000 2.013 226 L HA -0.187 4.153 4.340 -0.001 0.000 0.212 226 L C 2.755 179.716 176.870 0.152 0.000 1.073 226 L CA 2.376 57.283 54.840 0.112 0.000 0.753 226 L CB -0.557 41.553 42.059 0.086 0.000 0.890 226 L HN 1.053 nan 8.230 nan 0.000 0.432 227 E N -0.604 119.658 120.200 0.103 0.000 2.051 227 E HA -0.222 4.128 4.350 -0.001 0.000 0.192 227 E C 2.069 178.729 176.600 0.099 0.000 0.991 227 E CA 1.677 58.133 56.400 0.093 0.000 0.799 227 E CB -0.012 29.726 29.700 0.064 0.000 0.748 227 E HN 0.583 nan 8.360 nan 0.000 0.449 228 S N -0.082 115.674 115.700 0.093 0.000 2.356 228 S HA -0.199 4.270 4.470 -0.001 0.000 0.223 228 S C 1.653 176.324 174.600 0.119 0.000 1.032 228 S CA 1.366 59.618 58.200 0.087 0.000 1.005 228 S CB -0.633 62.603 63.200 0.060 0.000 0.867 228 S HN 0.440 nan 8.310 nan 0.000 0.449 229 Y N 2.771 123.094 120.300 0.038 0.000 2.097 229 Y HA -0.207 4.343 4.550 -0.001 0.000 0.282 229 Y C 1.939 177.940 175.900 0.169 0.000 1.152 229 Y CA 1.761 59.898 58.100 0.061 0.000 1.136 229 Y CB -0.897 37.558 38.460 -0.009 0.000 0.975 229 Y HN 0.289 nan 8.280 nan 0.000 0.498 230 N N -1.178 117.608 118.700 0.144 0.000 2.272 230 N HA -0.186 4.553 4.740 -0.001 0.000 0.185 230 N C 1.478 176.997 175.510 0.015 0.000 1.014 230 N CA 1.408 54.507 53.050 0.082 0.000 0.870 230 N CB -0.114 38.460 38.487 0.145 0.000 0.975 230 N HN 0.397 nan 8.380 nan 0.000 0.433 231 T N -0.389 114.188 114.554 0.037 0.000 2.732 231 T HA -0.139 4.211 4.350 -0.001 0.000 0.261 231 T C 1.280 175.993 174.700 0.022 0.000 1.040 231 T CA 0.728 62.848 62.100 0.034 0.000 1.145 231 T CB -0.362 68.540 68.868 0.057 0.000 0.866 231 T HN 0.447 nan 8.240 nan 0.000 0.427 232 W N 2.211 123.404 121.300 -0.179 0.000 2.358 232 W HA -0.074 4.586 4.660 -0.001 0.000 0.303 232 W C 2.513 178.889 176.519 -0.239 0.000 1.208 232 W CA 1.295 58.518 57.345 -0.204 0.000 1.274 232 W CB -0.502 28.810 29.460 -0.246 0.000 1.138 232 W HN 0.247 nan 8.180 nan 0.000 0.515 233 A N 0.861 123.569 122.820 -0.187 0.000 1.883 233 A HA -0.283 4.036 4.320 -0.001 0.000 0.217 233 A C 1.911 179.360 177.584 -0.226 0.000 1.186 233 A CA 2.280 54.152 52.037 -0.276 0.000 0.624 233 A CB -0.972 17.932 19.000 -0.161 0.000 0.822 233 A HN 0.394 nan 8.150 nan 0.000 0.444 234 K N -1.196 119.120 120.400 -0.140 0.000 2.286 234 K HA -0.144 4.176 4.320 -0.001 0.000 0.203 234 K C 1.730 178.243 176.600 -0.144 0.000 1.045 234 K CA 1.607 57.835 56.287 -0.098 0.000 0.935 234 K CB -0.227 32.240 32.500 -0.055 0.000 0.737 234 K HN 0.639 nan 8.250 nan 0.000 0.460 235 T N -2.019 112.385 114.554 -0.250 0.000 3.044 235 T HA 0.122 4.471 4.350 -0.001 0.000 0.260 235 T C 0.237 174.727 174.700 -0.351 0.000 1.019 235 T CA -0.178 61.771 62.100 -0.253 0.000 0.921 235 T CB 0.122 68.857 68.868 -0.222 0.000 1.053 235 T HN 0.061 nan 8.240 nan 0.000 0.533 236 N N 0.770 119.163 118.700 -0.512 0.000 2.351 236 N HA 0.342 5.081 4.740 -0.001 0.000 0.254 236 N C -0.458 174.970 175.510 -0.137 0.000 1.241 236 N CA -0.178 52.565 53.050 -0.512 0.000 0.883 236 N CB 0.881 38.587 38.487 -1.302 0.000 1.202 236 N HN 0.094 nan 8.380 nan 0.000 0.512 237 S N 0.371 116.010 115.700 -0.102 0.000 3.697 237 S HA -0.199 4.270 4.470 -0.001 0.000 0.388 237 S C -0.861 173.668 174.600 -0.118 0.000 0.941 237 S CA 0.592 58.744 58.200 -0.080 0.000 1.247 237 S CB -1.419 61.716 63.200 -0.108 0.000 0.904 237 S HN 0.402 nan 8.310 nan 0.000 0.518 238 F N 0.314 120.214 119.950 -0.084 0.000 2.591 238 F HA 0.485 5.012 4.527 -0.001 0.000 0.309 238 F C 0.798 176.623 175.800 0.041 0.000 1.098 238 F CA -0.294 57.726 58.000 0.033 0.000 0.937 238 F CB 1.525 40.605 39.000 0.135 0.000 1.250 238 F HN 0.179 nan 8.300 nan 0.000 0.447 239 T N -1.578 113.126 114.554 0.250 0.000 2.726 239 T HA 0.234 4.583 4.350 -0.001 0.000 0.294 239 T C -0.131 174.721 174.700 0.253 0.000 1.013 239 T CA -0.732 61.484 62.100 0.193 0.000 0.996 239 T CB 1.059 70.026 68.868 0.165 0.000 1.016 239 T HN 0.663 nan 8.240 nan 0.000 0.529 240 E N 0.317 120.633 120.200 0.194 0.000 2.227 240 E HA 0.232 4.581 4.350 -0.001 0.000 0.282 240 E C -0.718 176.029 176.600 0.244 0.000 1.015 240 E CA -0.841 55.684 56.400 0.208 0.000 0.823 240 E CB 0.622 30.404 29.700 0.137 0.000 1.081 240 E HN 0.515 nan 8.360 nan 0.000 0.396 241 L N 6.011 127.421 121.223 0.311 0.000 2.363 241 L HA 0.058 4.398 4.340 -0.001 0.000 0.286 241 L C 1.118 178.108 176.870 0.201 0.000 1.106 241 L CA 0.541 55.538 54.840 0.263 0.000 0.859 241 L CB 0.031 42.230 42.059 0.234 0.000 1.223 241 L HN 0.800 nan 8.230 nan 0.000 0.446 242 S N 3.127 118.930 115.700 0.170 0.000 2.353 242 S HA -0.090 4.379 4.470 -0.001 0.000 0.222 242 S C 0.880 175.553 174.600 0.122 0.000 1.035 242 S CA 0.865 59.142 58.200 0.129 0.000 1.025 242 S CB -0.127 63.135 63.200 0.104 0.000 0.902 242 S HN 0.788 nan 8.310 nan 0.000 0.440 243 S N -0.588 115.198 115.700 0.143 0.000 2.615 243 S HA 0.510 4.979 4.470 -0.001 0.000 0.269 243 S C 0.208 174.931 174.600 0.205 0.000 1.161 243 S CA -0.050 58.231 58.200 0.134 0.000 0.817 243 S CB 1.087 64.342 63.200 0.090 0.000 1.131 243 S HN 0.536 nan 8.310 nan 0.000 0.467 244 T N -1.565 113.105 114.554 0.193 0.000 3.086 244 T HA 0.219 4.569 4.350 -0.001 0.000 0.250 244 T C 0.591 175.440 174.700 0.249 0.000 1.074 244 T CA 0.355 62.637 62.100 0.303 0.000 0.988 244 T CB -0.454 68.529 68.868 0.191 0.000 0.988 244 T HN 0.557 nan 8.240 nan 0.000 0.530 245 D N 2.580 123.047 120.400 0.113 0.000 2.158 245 D HA -0.090 4.550 4.640 -0.001 0.000 0.197 245 D C 2.234 178.502 176.300 -0.053 0.000 0.995 245 D CA 1.473 55.493 54.000 0.032 0.000 0.846 245 D CB -0.350 40.456 40.800 0.009 0.000 0.941 245 D HN 0.630 nan 8.370 nan 0.000 0.456 246 A N 0.110 122.818 122.820 -0.187 0.000 2.067 246 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 246 A C 1.415 178.644 177.584 -0.592 0.000 1.158 246 A CA 0.727 52.484 52.037 -0.466 0.000 0.661 246 A CB -0.625 17.941 19.000 -0.725 0.000 0.801 246 A HN 0.193 nan 8.150 nan 0.000 0.452 247 F N -0.845 119.106 119.950 0.002 0.000 2.653 247 F HA 0.178 4.704 4.527 -0.001 0.000 0.304 247 F C 2.066 177.773 175.800 -0.155 0.000 1.092 247 F CA 0.239 58.198 58.000 -0.069 0.000 1.279 247 F CB -0.167 38.878 39.000 0.075 0.000 1.044 247 F HN 0.006 nan 8.300 nan 0.000 0.564 248 S N 0.905 116.620 115.700 0.024 0.000 2.368 248 S HA -0.328 4.142 4.470 -0.001 0.000 0.226 248 S C 2.160 176.718 174.600 -0.070 0.000 1.044 248 S CA 2.021 60.214 58.200 -0.011 0.000 1.062 248 S CB -0.364 62.828 63.200 -0.014 0.000 0.931 248 S HN 0.520 nan 8.310 nan 0.000 0.440 249 M N 0.970 120.516 119.600 -0.089 0.000 2.080 249 M HA -0.081 4.399 4.480 -0.001 0.000 0.260 249 M C 1.773 177.971 176.300 -0.170 0.000 1.068 249 M CA 1.496 56.735 55.300 -0.102 0.000 1.109 249 M CB -0.317 32.236 32.600 -0.078 0.000 1.342 249 M HN 0.244 nan 8.290 nan 0.000 0.405 250 L N -0.405 120.651 121.223 -0.279 0.000 2.083 250 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 250 L C 2.684 179.200 176.870 -0.589 0.000 1.083 250 L CA 1.093 55.616 54.840 -0.528 0.000 0.752 250 L CB -1.146 40.349 42.059 -0.941 0.000 0.899 250 L HN 0.404 nan 8.230 nan 0.000 0.433 251 A N 0.194 122.745 122.820 -0.448 0.000 1.877 251 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 251 A C 2.561 180.103 177.584 -0.070 0.000 1.186 251 A CA 1.723 53.676 52.037 -0.141 0.000 0.620 251 A CB -0.711 18.288 19.000 -0.002 0.000 0.822 251 A HN 0.380 nan 8.150 nan 0.000 0.443 252 A N -0.344 122.424 122.820 -0.086 0.000 1.898 252 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 252 A C 2.149 179.688 177.584 -0.076 0.000 1.181 252 A CA 1.952 53.951 52.037 -0.064 0.000 0.620 252 A CB -0.436 18.527 19.000 -0.062 0.000 0.819 252 A HN 0.539 nan 8.150 nan 0.000 0.442 253 K N -0.553 119.783 120.400 -0.106 0.000 2.097 253 K HA -0.136 4.184 4.320 -0.001 0.000 0.205 253 K C 2.011 178.558 176.600 -0.087 0.000 1.050 253 K CA 1.912 58.128 56.287 -0.118 0.000 0.938 253 K CB -0.156 32.253 32.500 -0.150 0.000 0.718 253 K HN 0.658 nan 8.250 nan 0.000 0.442 254 T N -4.333 110.192 114.554 -0.049 0.000 3.039 254 T HA 0.197 4.547 4.350 -0.001 0.000 0.250 254 T C 1.380 176.081 174.700 0.001 0.000 1.052 254 T CA 0.635 62.737 62.100 0.003 0.000 1.125 254 T CB 0.437 69.374 68.868 0.116 0.000 0.908 254 T HN 0.338 nan 8.240 nan 0.000 0.473 255 G N 1.016 109.819 108.800 0.005 0.000 2.157 255 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.239 255 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.239 255 G C -0.180 174.728 174.900 0.013 0.000 0.982 255 G CA -0.149 44.949 45.100 -0.003 0.000 0.650 255 G HN 0.626 nan 8.290 nan 0.000 0.527 256 Q N 1.156 120.997 119.800 0.069 0.000 2.333 256 Q HA 0.552 4.892 4.340 -0.001 0.000 0.265 256 Q C 0.507 176.588 176.000 0.134 0.000 0.989 256 Q CA 0.193 56.030 55.803 0.057 0.000 0.842 256 Q CB 1.759 30.502 28.738 0.008 0.000 1.262 256 Q HN 0.720 nan 8.270 nan 0.000 0.451 257 S N 0.210 115.944 115.700 0.056 0.000 2.593 257 S HA 0.217 4.687 4.470 -0.001 0.000 0.269 257 S C 1.459 176.079 174.600 0.034 0.000 1.334 257 S CA -0.688 57.556 58.200 0.072 0.000 1.015 257 S CB 0.859 64.072 63.200 0.021 0.000 0.912 257 S HN 0.362 nan 8.310 nan 0.000 0.541 258 V N 2.043 121.987 119.914 0.049 0.000 2.231 258 V HA -0.263 3.857 4.120 -0.001 0.000 0.250 258 V C 2.702 178.673 176.094 -0.206 0.000 1.058 258 V CA 2.573 64.804 62.300 -0.115 0.000 1.022 258 V CB -1.388 30.374 31.823 -0.101 0.000 0.640 258 V HN 0.986 nan 8.190 nan 0.000 0.445 259 E N -0.365 119.755 120.200 -0.133 0.000 2.208 259 E HA -0.299 4.050 4.350 -0.001 0.000 0.202 259 E C 2.265 178.766 176.600 -0.165 0.000 1.014 259 E CA 1.604 57.919 56.400 -0.141 0.000 0.819 259 E CB -0.216 29.441 29.700 -0.072 0.000 0.735 259 E HN 0.601 nan 8.360 nan 0.000 0.469 260 K N 0.299 120.610 120.400 -0.149 0.000 2.057 260 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 260 K C 2.217 178.690 176.600 -0.212 0.000 1.050 260 K CA 0.889 57.084 56.287 -0.154 0.000 0.935 260 K CB -0.108 32.316 32.500 -0.127 0.000 0.715 260 K HN 0.155 nan 8.250 nan 0.000 0.439 261 L N 1.042 122.094 121.223 -0.284 0.000 2.141 261 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 261 L C 2.288 178.935 176.870 -0.372 0.000 1.094 261 L CA 0.861 55.490 54.840 -0.352 0.000 0.763 261 L CB -0.424 41.312 42.059 -0.539 0.000 0.908 261 L HN 0.188 nan 8.230 nan 0.000 0.437 262 L N -0.381 120.588 121.223 -0.422 0.000 2.083 262 L HA -0.249 4.090 4.340 -0.001 0.000 0.209 262 L C 2.213 178.871 176.870 -0.352 0.000 1.083 262 L CA 1.272 55.777 54.840 -0.558 0.000 0.752 262 L CB -0.570 41.117 42.059 -0.620 0.000 0.899 262 L HN 0.295 nan 8.230 nan 0.000 0.433 263 D N -0.376 119.868 120.400 -0.259 0.000 2.117 263 D HA -0.148 4.492 4.640 -0.001 0.000 0.197 263 D C 2.278 178.444 176.300 -0.225 0.000 0.987 263 D CA 1.277 55.148 54.000 -0.215 0.000 0.829 263 D CB 0.190 40.894 40.800 -0.161 0.000 0.961 263 D HN 0.060 nan 8.370 nan 0.000 0.460 264 S N -0.476 115.099 115.700 -0.210 0.000 2.356 264 S HA -0.122 4.348 4.470 -0.001 0.000 0.223 264 S C 2.128 176.607 174.600 -0.203 0.000 1.032 264 S CA 0.813 58.908 58.200 -0.176 0.000 1.005 264 S CB -0.288 62.831 63.200 -0.133 0.000 0.867 264 S HN 0.329 nan 8.310 nan 0.000 0.449 265 I N 1.135 121.556 120.570 -0.247 0.000 2.091 265 I HA -0.219 3.950 4.170 -0.001 0.000 0.239 265 I C 2.226 178.156 176.117 -0.311 0.000 1.061 265 I CA 1.190 62.355 61.300 -0.225 0.000 1.317 265 I CB -0.663 37.188 38.000 -0.248 0.000 1.031 265 I HN 0.146 nan 8.210 nan 0.000 0.401 266 V N 0.694 120.272 119.914 -0.560 0.000 2.380 266 V HA -0.298 3.821 4.120 -0.001 0.000 0.251 266 V C 2.433 178.318 176.094 -0.349 0.000 1.063 266 V CA 1.962 63.724 62.300 -0.897 0.000 1.055 266 V CB -0.763 30.388 31.823 -1.119 0.000 0.657 266 V HN 0.394 nan 8.190 nan 0.000 0.455 267 R N -0.982 119.392 120.500 -0.210 0.000 2.240 267 R HA 0.162 4.502 4.340 -0.001 0.000 0.203 267 R C 1.981 178.306 176.300 0.043 0.000 1.011 267 R CA 0.544 56.606 56.100 -0.063 0.000 1.007 267 R CB -0.039 30.227 30.300 -0.058 0.000 0.911 267 R HN 0.433 nan 8.270 nan 0.000 0.468 268 L N -0.073 121.178 121.223 0.047 0.000 2.416 268 L HA 0.036 4.376 4.340 -0.001 0.000 0.216 268 L C 1.749 178.819 176.870 0.333 0.000 1.098 268 L CA 0.259 55.211 54.840 0.187 0.000 0.840 268 L CB -0.183 41.918 42.059 0.069 0.000 0.981 268 L HN 0.119 nan 8.230 nan 0.000 0.462 269 N N 0.993 119.846 118.700 0.254 0.000 2.417 269 N HA -0.201 4.538 4.740 -0.001 0.000 0.187 269 N C 1.309 176.997 175.510 0.296 0.000 1.027 269 N CA 1.199 54.452 53.050 0.339 0.000 0.891 269 N CB 0.125 38.869 38.487 0.428 0.000 0.956 269 N HN 0.247 nan 8.380 nan 0.000 0.442 270 K N -0.916 119.634 120.400 0.250 0.000 2.372 270 K HA 0.310 4.630 4.320 -0.001 0.000 0.200 270 K C 0.161 176.878 176.600 0.196 0.000 1.022 270 K CA 0.322 56.729 56.287 0.200 0.000 1.125 270 K CB 0.772 33.370 32.500 0.164 0.000 0.855 270 K HN 0.203 nan 8.250 nan 0.000 0.524 271 G N 0.675 109.638 108.800 0.273 0.000 2.348 271 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.606 271 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.606 271 G C -0.666 174.537 174.900 0.506 0.000 1.466 271 G CA -0.978 44.293 45.100 0.285 0.000 0.950 271 G HN -0.016 nan 8.290 nan 0.000 0.657 272 F N 1.516 121.554 119.950 0.146 0.000 2.765 272 F HA 0.362 4.889 4.527 -0.001 0.000 0.302 272 F C 2.152 177.945 175.800 -0.011 0.000 1.111 272 F CA 0.420 58.526 58.000 0.177 0.000 1.359 272 F CB 0.210 39.335 39.000 0.208 0.000 1.097 272 F HN 1.742 nan 8.300 nan 0.000 0.577 273 G N 0.495 109.401 108.800 0.176 0.000 2.273 273 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.280 273 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.280 273 G C 1.372 176.261 174.900 -0.019 0.000 1.047 273 G CA 0.382 45.506 45.100 0.041 0.000 0.869 273 G HN 1.124 nan 8.290 nan 0.000 0.502 274 G N -1.748 107.073 108.800 0.036 0.000 2.184 274 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.264 274 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.264 274 G C 0.691 175.577 174.900 -0.024 0.000 0.975 274 G CA 1.341 46.444 45.100 0.005 0.000 0.642 274 G HN 1.029 nan 8.290 nan 0.000 0.536 275 R N 0.292 120.736 120.500 -0.094 0.000 2.541 275 R HA 0.661 5.000 4.340 -0.001 0.000 0.263 275 R C 0.659 177.061 176.300 0.170 0.000 1.112 275 R CA 0.380 56.342 56.100 -0.230 0.000 1.170 275 R CB 0.623 30.319 30.300 -1.007 0.000 1.167 275 R HN 0.406 nan 8.270 nan 0.000 0.582 276 T N -2.243 112.460 114.554 0.249 0.000 2.906 276 T HA 0.617 4.966 4.350 -0.001 0.000 0.295 276 T C -0.288 174.812 174.700 0.667 0.000 1.075 276 T CA -0.841 61.571 62.100 0.520 0.000 1.005 276 T CB 1.135 70.181 68.868 0.297 0.000 1.136 276 T HN 0.348 nan 8.240 nan 0.000 0.498 277 I N 2.782 123.754 120.570 0.671 0.000 2.448 277 I HA 0.325 4.494 4.170 -0.001 0.000 0.281 277 I C -0.010 176.360 176.117 0.422 0.000 1.027 277 I CA -0.980 60.578 61.300 0.429 0.000 1.111 277 I CB 1.274 39.402 38.000 0.214 0.000 1.236 277 I HN 0.774 nan 8.210 nan 0.000 0.452 278 L N 5.450 126.821 121.223 0.246 0.000 3.634 278 L HA -0.341 3.999 4.340 -0.001 0.000 0.423 278 L C 0.999 178.025 176.870 0.260 0.000 1.253 278 L CA 0.497 55.478 54.840 0.235 0.000 0.885 278 L CB -1.767 40.430 42.059 0.231 0.000 1.789 278 L HN 0.977 nan 8.230 nan 0.000 0.904 279 S N -4.078 111.730 115.700 0.180 0.000 2.361 279 S HA -0.247 4.222 4.470 -0.001 0.000 0.247 279 S C 0.330 174.917 174.600 -0.023 0.000 1.218 279 S CA 1.699 59.912 58.200 0.022 0.000 1.502 279 S CB -0.921 62.199 63.200 -0.133 0.000 1.893 279 S HN 0.549 nan 8.310 nan 0.000 0.610 280 Y N 0.786 121.242 120.300 0.259 0.000 2.301 280 Y HA 0.520 5.070 4.550 -0.001 0.000 0.328 280 Y C 1.650 177.669 175.900 0.198 0.000 1.242 280 Y CA 0.396 58.617 58.100 0.203 0.000 1.323 280 Y CB 0.566 39.155 38.460 0.215 0.000 1.266 280 Y HN 0.141 nan 8.280 nan 0.000 0.527 281 G N 0.098 108.992 108.800 0.156 0.000 3.284 281 G HA2 0.311 4.271 3.960 -0.001 0.000 0.236 281 G HA3 0.311 4.271 3.960 -0.001 0.000 0.236 281 G C -0.378 174.101 174.900 -0.702 0.000 1.158 281 G CA 0.357 45.408 45.100 -0.082 0.000 0.774 281 G HN 0.550 nan 8.290 nan 0.000 0.545 282 S N -1.079 114.199 115.700 -0.703 0.000 2.615 282 S HA 0.583 5.052 4.470 -0.001 0.000 0.269 282 S C -0.692 173.746 174.600 -0.271 0.000 1.161 282 S CA -0.913 56.718 58.200 -0.949 0.000 0.817 282 S CB 1.144 64.106 63.200 -0.395 0.000 1.131 282 S HN 0.018 nan 8.310 nan 0.000 0.467 283 L N 0.921 122.170 121.223 0.044 0.000 2.485 283 L HA 0.333 4.672 4.340 -0.001 0.000 0.275 283 L C 0.259 176.988 176.870 -0.235 0.000 1.207 283 L CA -0.423 54.512 54.840 0.159 0.000 0.855 283 L CB 0.395 42.633 42.059 0.299 0.000 1.114 283 L HN 0.865 nan 8.230 nan 0.000 0.485 284 C N 3.609 122.491 119.300 -0.697 0.000 2.351 284 C HA 0.417 4.876 4.460 -0.001 0.000 0.326 284 C C 0.449 175.161 174.990 -0.463 0.000 1.272 284 C CA -0.627 57.894 59.018 -0.829 0.000 1.650 284 C CB 0.521 27.334 27.740 -1.544 0.000 2.257 284 C HN 0.928 nan 8.230 nan 0.000 0.505 285 D N 2.870 123.126 120.400 -0.239 0.000 2.623 285 D HA 0.070 4.710 4.640 -0.001 0.000 0.252 285 D C 0.675 176.935 176.300 -0.068 0.000 1.294 285 D CA -0.011 53.943 54.000 -0.077 0.000 0.824 285 D CB -0.151 40.616 40.800 -0.055 0.000 1.070 285 D HN 0.786 nan 8.370 nan 0.000 0.487 286 E N -0.302 119.823 120.200 -0.126 0.000 2.478 286 E HA 0.087 4.436 4.350 -0.001 0.000 0.194 286 E C -0.388 176.014 176.600 -0.330 0.000 1.045 286 E CA 0.205 56.450 56.400 -0.259 0.000 0.868 286 E CB 0.313 29.759 29.700 -0.423 0.000 0.885 286 E HN 0.258 nan 8.360 nan 0.000 0.505 287 F N 1.183 121.122 119.950 -0.019 0.000 2.444 287 F HA 0.160 4.687 4.527 -0.001 0.000 0.342 287 F C 0.963 176.810 175.800 0.079 0.000 1.121 287 F CA -1.069 56.958 58.000 0.045 0.000 0.997 287 F CB 1.333 40.396 39.000 0.105 0.000 1.130 287 F HN -0.260 nan 8.300 nan 0.000 0.454 288 T N 0.137 114.821 114.554 0.216 0.000 2.849 288 T HA 0.277 4.627 4.350 -0.001 0.000 0.284 288 T C -2.058 172.755 174.700 0.189 0.000 1.004 288 T CA -1.786 60.414 62.100 0.167 0.000 1.021 288 T CB 1.499 70.422 68.868 0.090 0.000 1.013 288 T HN 0.264 nan 8.240 nan 0.000 0.527 289 P HA -0.073 nan 4.420 nan 0.000 0.215 289 P C 1.679 179.007 177.300 0.047 0.000 1.153 289 P CA 1.235 64.388 63.100 0.089 0.000 0.853 289 P CB -0.258 31.327 31.700 -0.192 0.000 0.788 290 T N -0.636 113.930 114.554 0.019 0.000 2.684 290 T HA -0.202 4.148 4.350 -0.001 0.000 0.267 290 T C 1.688 176.425 174.700 0.063 0.000 1.036 290 T CA 1.461 63.573 62.100 0.020 0.000 1.148 290 T CB -0.742 68.133 68.868 0.012 0.000 0.863 290 T HN 0.284 nan 8.240 nan 0.000 0.436 291 E N 0.069 120.331 120.200 0.104 0.000 2.058 291 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 291 E C 2.294 178.991 176.600 0.161 0.000 0.997 291 E CA 1.206 57.696 56.400 0.150 0.000 0.801 291 E CB -0.137 29.699 29.700 0.226 0.000 0.746 291 E HN 0.228 nan 8.360 nan 0.000 0.450 292 V N 0.990 121.006 119.914 0.170 0.000 2.295 292 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 292 V C 2.250 178.397 176.094 0.088 0.000 1.049 292 V CA 1.642 64.016 62.300 0.123 0.000 1.024 292 V CB -0.397 31.516 31.823 0.150 0.000 0.648 292 V HN 0.309 nan 8.190 nan 0.000 0.447 293 I N -0.371 120.243 120.570 0.074 0.000 2.163 293 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 293 I C 2.791 178.939 176.117 0.052 0.000 1.085 293 I CA 1.760 63.089 61.300 0.048 0.000 1.347 293 I CB -0.445 37.562 38.000 0.012 0.000 1.044 293 I HN 0.226 nan 8.210 nan 0.000 0.408 294 R N 0.321 120.850 120.500 0.049 0.000 2.091 294 R HA -0.201 4.139 4.340 -0.001 0.000 0.238 294 R C 2.221 178.541 176.300 0.033 0.000 1.136 294 R CA 1.400 57.525 56.100 0.040 0.000 0.959 294 R CB -0.320 30.005 30.300 0.042 0.000 0.856 294 R HN 0.525 nan 8.270 nan 0.000 0.437 295 Q N -0.686 119.139 119.800 0.043 0.000 2.311 295 Q HA -0.011 4.329 4.340 -0.001 0.000 0.203 295 Q C 1.823 177.814 176.000 -0.015 0.000 0.954 295 Q CA 0.568 56.382 55.803 0.018 0.000 0.885 295 Q CB 0.218 28.983 28.738 0.044 0.000 0.963 295 Q HN 0.236 nan 8.270 nan 0.000 0.471 296 M N -0.479 119.145 119.600 0.040 0.000 2.111 296 M HA -0.021 4.459 4.480 -0.001 0.000 0.257 296 M C 0.116 176.443 176.300 0.043 0.000 1.096 296 M CA 1.589 56.958 55.300 0.114 0.000 1.117 296 M CB -0.498 32.228 32.600 0.210 0.000 1.265 296 M HN -0.069 nan 8.290 nan 0.000 0.427 297 Y N -0.970 119.327 120.300 -0.005 0.000 2.470 297 Y HA 0.515 5.064 4.550 -0.001 0.000 0.341 297 Y C 0.630 176.527 175.900 -0.005 0.000 1.021 297 Y CA -1.566 56.531 58.100 -0.005 0.000 1.025 297 Y CB 1.055 39.509 38.460 -0.011 0.000 1.266 297 Y HN 0.581 nan 8.280 nan 0.000 0.448 298 G N 2.189 111.046 108.800 0.095 0.000 2.721 298 G HA2 0.076 4.035 3.960 -0.001 0.000 0.342 298 G HA3 0.076 4.035 3.960 -0.001 0.000 0.342 298 G C -0.623 174.307 174.900 0.050 0.000 0.146 298 G CA 0.661 45.796 45.100 0.059 0.000 1.204 298 G HN 0.514 nan 8.290 nan 0.000 0.499 299 V N 0.000 119.933 119.914 0.032 0.000 2.409 299 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 299 V CA 0.000 62.315 62.300 0.024 0.000 1.235 299 V CB 0.000 31.838 31.823 0.026 0.000 1.184 299 V HN 0.000 nan 8.190 nan 0.000 0.556