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 1brl_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKFGNFLLTY QPPELSQTEV MKRLVNLGKA SEGCGFDTVW LLEHHFTEFG DATA SEQUENCE LLGNPYVAAA HLLGATETLN VGTAAIVLPT AHPVRQAEDV NLLDQMSKGR DATA SEQUENCE FRFGICRGLY DKDFRVFGTD MDNSRALMDC WYDLMKEGFN EGYIAADNEH DATA SEQUENCE IKFPKIQLNP SAYTQGGAPV YVVAESASTT EWAAERGLPM ILSWIINTHE DATA SEQUENCE KKAQLDLYNE VATEHGYDVT KIDHCLSYIT SVDHDSNRAK DICRNFLGHW DATA SEQUENCE YDSYVNATKI FDDSDQTKGY DXXXXXXXXX XXXXXXDTNR RIDYSYEINP DATA SEQUENCE VGTPEECIAI IQQDIDATGI DNICCGFEAN GSEEEIIASM KLFQSDVMPY DATA SEQUENCE LKEKQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.118 176.300 -0.303 0.000 1.140 1 M CA 0.000 55.165 55.300 -0.224 0.000 0.988 1 M CB 0.000 32.426 32.600 -0.289 0.000 1.302 2 K N 0.561 120.744 120.400 -0.361 0.000 2.274 2 K HA 0.742 5.062 4.320 0.000 0.000 0.262 2 K C -1.981 174.406 176.600 -0.354 0.000 0.961 2 K CA -0.240 55.913 56.287 -0.224 0.000 0.833 2 K CB 1.821 34.305 32.500 -0.027 0.000 1.102 2 K HN 0.329 nan 8.250 nan 0.000 0.436 3 F N 0.169 120.248 119.950 0.215 0.000 2.522 3 F HA 0.585 5.112 4.527 0.000 0.000 0.324 3 F C 0.746 176.794 175.800 0.414 0.000 1.077 3 F CA -0.686 57.502 58.000 0.314 0.000 0.944 3 F CB 2.334 41.484 39.000 0.250 0.000 1.175 3 F HN 0.576 nan 8.300 nan 0.000 0.468 4 G N 1.221 110.463 108.800 0.737 0.000 2.667 4 G HA2 0.370 4.330 3.960 0.000 0.000 0.298 4 G HA3 0.370 4.330 3.960 0.000 0.000 0.298 4 G C -2.025 173.090 174.900 0.360 0.000 1.377 4 G CA -0.742 44.692 45.100 0.556 0.000 0.964 4 G HN 0.444 nan 8.290 nan 0.000 0.493 5 N N 0.247 118.999 118.700 0.086 0.000 2.408 5 N HA 0.504 5.244 4.740 0.000 0.000 0.280 5 N C -1.667 173.900 175.510 0.095 0.000 1.002 5 N CA -0.706 52.239 53.050 -0.176 0.000 0.907 5 N CB 1.461 39.667 38.487 -0.467 0.000 1.161 5 N HN 0.202 nan 8.380 nan 0.000 0.488 6 F N 4.104 124.046 119.950 -0.012 0.000 2.415 6 F HA 0.528 5.055 4.527 0.000 0.000 0.348 6 F C -0.892 174.906 175.800 -0.003 0.000 1.119 6 F CA -0.963 57.052 58.000 0.025 0.000 1.069 6 F CB 0.628 39.589 39.000 -0.065 0.000 1.124 6 F HN 0.305 nan 8.300 nan 0.000 0.472 7 L N 7.691 129.167 121.223 0.422 0.000 2.349 7 L HA 0.368 4.708 4.340 0.000 0.000 0.278 7 L C 0.225 177.325 176.870 0.384 0.000 0.996 7 L CA -0.501 54.536 54.840 0.329 0.000 0.825 7 L CB 1.896 44.039 42.059 0.139 0.000 1.243 7 L HN 0.665 nan 8.230 nan 0.000 0.412 8 L N 0.521 121.941 121.223 0.328 0.000 2.253 8 L HA 0.155 4.495 4.340 0.000 0.000 0.205 8 L C 0.729 177.709 176.870 0.184 0.000 1.078 8 L CA 0.279 55.281 54.840 0.269 0.000 0.805 8 L CB -0.215 41.951 42.059 0.178 0.000 0.963 8 L HN 0.845 nan 8.230 nan 0.000 0.459 9 T N -1.351 113.304 114.554 0.168 0.000 4.308 9 T HA -0.272 4.078 4.350 0.000 0.000 0.338 9 T C -0.280 174.495 174.700 0.126 0.000 0.756 9 T CA 0.322 62.495 62.100 0.123 0.000 1.963 9 T CB -2.522 66.399 68.868 0.088 0.000 1.887 9 T HN 0.339 nan 8.240 nan 0.000 0.916 10 Y N 1.789 122.109 120.300 0.033 0.000 2.319 10 Y HA 0.473 5.023 4.550 0.000 0.000 0.328 10 Y C 0.412 176.335 175.900 0.038 0.000 1.133 10 Y CA -0.831 57.278 58.100 0.015 0.000 1.265 10 Y CB 0.867 39.352 38.460 0.041 0.000 1.218 10 Y HN 0.418 nan 8.280 nan 0.000 0.508 11 Q N 8.994 128.344 119.800 -0.750 0.000 2.368 11 Q HA 0.414 4.754 4.340 0.000 0.000 0.256 11 Q C -2.655 172.827 176.000 -0.863 0.000 0.980 11 Q CA -2.484 52.971 55.803 -0.579 0.000 0.887 11 Q CB 1.163 29.716 28.738 -0.309 0.000 1.221 11 Q HN 0.457 nan 8.270 nan 0.000 0.458 12 P HA 0.083 nan 4.420 nan 0.000 0.272 12 P C -2.238 174.951 177.300 -0.187 0.000 1.223 12 P CA -1.242 61.721 63.100 -0.228 0.000 0.784 12 P CB 0.352 32.033 31.700 -0.033 0.000 0.923 13 P HA -0.125 nan 4.420 nan 0.000 0.230 13 P C 0.761 178.032 177.300 -0.049 0.000 1.158 13 P CA 1.372 64.427 63.100 -0.076 0.000 0.769 13 P CB -0.001 31.685 31.700 -0.024 0.000 0.807 14 E N -0.948 119.223 120.200 -0.047 0.000 2.498 14 E HA 0.099 4.449 4.350 0.000 0.000 0.203 14 E C 0.257 176.840 176.600 -0.028 0.000 1.013 14 E CA -0.037 56.348 56.400 -0.026 0.000 0.927 14 E CB 0.000 29.693 29.700 -0.012 0.000 1.012 14 E HN 0.277 nan 8.360 nan 0.000 0.482 15 L N 2.659 123.855 121.223 -0.045 0.000 2.307 15 L HA 0.300 4.640 4.340 0.000 0.000 0.284 15 L C 0.336 177.179 176.870 -0.046 0.000 1.023 15 L CA -0.663 54.153 54.840 -0.039 0.000 0.810 15 L CB 1.880 43.914 42.059 -0.043 0.000 1.231 15 L HN 0.042 nan 8.230 nan 0.000 0.423 16 S N 1.812 117.493 115.700 -0.032 0.000 2.617 16 S HA 0.183 4.653 4.470 0.000 0.000 0.269 16 S C 0.782 175.364 174.600 -0.030 0.000 1.292 16 S CA -0.720 57.462 58.200 -0.029 0.000 1.010 16 S CB 1.558 64.747 63.200 -0.019 0.000 0.944 16 S HN 0.629 nan 8.310 nan 0.000 0.536 17 Q N 0.613 120.397 119.800 -0.027 0.000 2.173 17 Q HA -0.159 4.181 4.340 0.000 0.000 0.208 17 Q C 1.921 177.912 176.000 -0.015 0.000 0.989 17 Q CA 2.199 57.989 55.803 -0.021 0.000 0.872 17 Q CB -0.861 27.870 28.738 -0.011 0.000 0.909 17 Q HN 0.858 nan 8.270 nan 0.000 0.420 18 T N 0.770 115.316 114.554 -0.014 0.000 2.770 18 T HA -0.125 4.225 4.350 0.000 0.000 0.263 18 T C 1.569 176.262 174.700 -0.012 0.000 1.039 18 T CA 1.154 63.247 62.100 -0.012 0.000 1.142 18 T CB -0.129 68.733 68.868 -0.011 0.000 0.868 18 T HN 0.336 nan 8.240 nan 0.000 0.435 19 E N 0.386 120.578 120.200 -0.013 0.000 2.097 19 E HA -0.131 4.219 4.350 0.000 0.000 0.196 19 E C 2.281 178.875 176.600 -0.010 0.000 1.000 19 E CA 1.166 57.559 56.400 -0.012 0.000 0.804 19 E CB -0.221 29.471 29.700 -0.014 0.000 0.740 19 E HN 0.230 nan 8.360 nan 0.000 0.454 20 V N 0.965 120.870 119.914 -0.014 0.000 2.427 20 V HA -0.265 3.855 4.120 0.000 0.000 0.248 20 V C 2.201 178.295 176.094 -0.000 0.000 1.051 20 V CA 1.299 63.595 62.300 -0.008 0.000 1.048 20 V CB -0.329 31.482 31.823 -0.020 0.000 0.666 20 V HN 0.343 nan 8.190 nan 0.000 0.456 21 M N -0.052 119.545 119.600 -0.005 0.000 2.175 21 M HA -0.140 4.340 4.480 0.000 0.000 0.264 21 M C 2.127 178.424 176.300 -0.005 0.000 1.063 21 M CA 1.701 56.997 55.300 -0.006 0.000 1.119 21 M CB -1.194 31.397 32.600 -0.016 0.000 1.377 21 M HN 0.355 nan 8.290 nan 0.000 0.415 22 K N 0.584 120.981 120.400 -0.005 0.000 2.001 22 K HA -0.136 4.184 4.320 0.000 0.000 0.208 22 K C 2.294 178.896 176.600 0.004 0.000 1.048 22 K CA 1.224 57.510 56.287 -0.001 0.000 0.932 22 K CB -0.171 32.327 32.500 -0.003 0.000 0.715 22 K HN 0.137 nan 8.250 nan 0.000 0.437 23 R N 0.999 121.501 120.500 0.003 0.000 2.105 23 R HA -0.156 4.184 4.340 0.000 0.000 0.239 23 R C 2.301 178.606 176.300 0.008 0.000 1.135 23 R CA 1.592 57.694 56.100 0.003 0.000 0.967 23 R CB -0.504 29.798 30.300 0.003 0.000 0.861 23 R HN 0.377 nan 8.270 nan 0.000 0.442 24 L N 0.868 122.100 121.223 0.014 0.000 2.042 24 L HA -0.122 4.218 4.340 0.000 0.000 0.210 24 L C 2.015 178.899 176.870 0.023 0.000 1.076 24 L CA 1.613 56.466 54.840 0.022 0.000 0.749 24 L CB -0.336 41.739 42.059 0.027 0.000 0.893 24 L HN -0.015 nan 8.230 nan 0.000 0.432 25 V N 0.217 120.147 119.914 0.027 0.000 2.548 25 V HA -0.194 3.926 4.120 0.000 0.000 0.249 25 V C 2.243 178.357 176.094 0.034 0.000 1.055 25 V CA 1.960 64.289 62.300 0.050 0.000 1.065 25 V CB -1.148 30.717 31.823 0.070 0.000 0.681 25 V HN 0.553 nan 8.190 nan 0.000 0.462 26 N N 0.343 119.053 118.700 0.017 0.000 2.244 26 N HA -0.064 4.676 4.740 0.000 0.000 0.183 26 N C 1.783 177.288 175.510 -0.008 0.000 1.016 26 N CA 1.064 54.117 53.050 0.005 0.000 0.866 26 N CB -0.072 38.414 38.487 -0.002 0.000 0.980 26 N HN 0.405 nan 8.380 nan 0.000 0.430 27 L N 0.111 121.326 121.223 -0.013 0.000 2.095 27 L HA 0.022 4.362 4.340 0.000 0.000 0.204 27 L C 2.658 179.508 176.870 -0.033 0.000 1.080 27 L CA 0.989 55.807 54.840 -0.037 0.000 0.759 27 L CB -1.111 40.923 42.059 -0.041 0.000 0.914 27 L HN 0.200 nan 8.230 nan 0.000 0.439 28 G N 0.579 109.372 108.800 -0.011 0.000 2.440 28 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 28 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 28 G C 1.773 176.669 174.900 -0.008 0.000 1.154 28 G CA 0.668 45.763 45.100 -0.008 0.000 0.767 28 G HN 0.299 nan 8.290 nan 0.000 0.552 29 K N 0.359 120.758 120.400 -0.003 0.000 1.984 29 K HA 0.102 4.422 4.320 0.000 0.000 0.209 29 K C 3.003 179.603 176.600 0.000 0.000 1.046 29 K CA 0.918 57.202 56.287 -0.005 0.000 0.934 29 K CB -0.320 32.178 32.500 -0.003 0.000 0.717 29 K HN 0.226 nan 8.250 nan 0.000 0.438 30 A N 1.494 124.311 122.820 -0.005 0.000 2.032 30 A HA -0.214 4.106 4.320 0.000 0.000 0.221 30 A C 2.098 179.699 177.584 0.029 0.000 1.165 30 A CA 1.961 53.998 52.037 -0.000 0.000 0.645 30 A CB -0.661 18.326 19.000 -0.021 0.000 0.807 30 A HN 0.253 nan 8.150 nan 0.000 0.453 31 S N -0.322 115.394 115.700 0.027 0.000 2.435 31 S HA -0.333 4.137 4.470 0.000 0.000 0.250 31 S C 1.838 176.569 174.600 0.219 0.000 1.065 31 S CA 1.877 60.136 58.200 0.098 0.000 1.243 31 S CB -0.598 62.621 63.200 0.032 0.000 1.158 31 S HN 0.743 nan 8.310 nan 0.000 0.430 32 E N 0.377 120.656 120.200 0.132 0.000 2.097 32 E HA -0.155 4.195 4.350 0.000 0.000 0.196 32 E C 2.315 178.958 176.600 0.071 0.000 1.000 32 E CA 0.927 57.391 56.400 0.108 0.000 0.804 32 E CB -0.543 29.192 29.700 0.058 0.000 0.740 32 E HN 0.592 nan 8.360 nan 0.000 0.454 33 G N 0.069 108.900 108.800 0.052 0.000 2.485 33 G HA2 -0.275 3.685 3.960 0.000 0.000 0.221 33 G HA3 -0.275 3.685 3.960 0.000 0.000 0.221 33 G C 1.364 176.272 174.900 0.013 0.000 1.115 33 G CA 0.883 45.997 45.100 0.023 0.000 0.751 33 G HN 0.326 nan 8.290 nan 0.000 0.567 34 C N 0.441 119.772 119.300 0.052 0.000 2.693 34 C HA 0.542 5.002 4.460 0.000 0.000 0.286 34 C C 2.073 176.928 174.990 -0.226 0.000 1.277 34 C CA -0.081 58.936 59.018 -0.002 0.000 1.705 34 C CB -1.017 26.831 27.740 0.181 0.000 1.879 34 C HN 0.802 nan 8.230 nan 0.000 0.607 35 G N 0.490 109.204 108.800 -0.144 0.000 2.179 35 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 35 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 35 G C -0.071 174.698 174.900 -0.219 0.000 0.977 35 G CA -0.306 44.673 45.100 -0.203 0.000 0.641 35 G HN 0.443 nan 8.290 nan 0.000 0.533 36 F N 1.816 121.822 119.950 0.093 0.000 2.438 36 F HA 0.444 4.971 4.527 0.000 0.000 0.356 36 F C 1.279 177.153 175.800 0.124 0.000 1.099 36 F CA -0.287 57.802 58.000 0.148 0.000 1.185 36 F CB 1.074 40.129 39.000 0.091 0.000 1.115 36 F HN 0.217 nan 8.300 nan 0.000 0.526 37 D N -0.945 119.649 120.400 0.322 0.000 2.342 37 D HA 0.159 4.799 4.640 0.000 0.000 0.221 37 D C -0.271 176.095 176.300 0.110 0.000 1.101 37 D CA 0.027 54.135 54.000 0.181 0.000 0.837 37 D CB 0.184 41.061 40.800 0.129 0.000 0.938 37 D HN 0.362 nan 8.370 nan 0.000 0.508 38 T N -0.748 113.882 114.554 0.126 0.000 2.957 38 T HA 0.363 4.713 4.350 0.000 0.000 0.336 38 T C -1.345 173.319 174.700 -0.061 0.000 1.462 38 T CA -0.714 61.348 62.100 -0.063 0.000 1.073 38 T CB 2.237 71.018 68.868 -0.146 0.000 1.319 38 T HN -0.177 nan 8.240 nan 0.000 0.485 39 V N 2.103 121.888 119.914 -0.216 0.000 2.495 39 V HA 0.622 4.742 4.120 0.000 0.000 0.298 39 V C -1.313 174.592 176.094 -0.315 0.000 1.031 39 V CA -0.711 61.502 62.300 -0.146 0.000 0.871 39 V CB 1.651 33.423 31.823 -0.086 0.000 0.988 39 V HN 0.886 nan 8.190 nan 0.000 0.432 40 W N 5.089 126.263 121.300 -0.211 0.000 2.632 40 W HA 0.768 5.428 4.660 0.000 0.000 0.328 40 W C -0.757 175.525 176.519 -0.394 0.000 1.044 40 W CA -0.485 56.654 57.345 -0.344 0.000 1.225 40 W CB 1.686 30.816 29.460 -0.550 0.000 1.396 40 W HN 0.315 nan 8.180 nan 0.000 0.499 41 L N 4.660 125.862 121.223 -0.034 0.000 2.322 41 L HA 0.592 4.933 4.340 0.000 0.000 0.281 41 L C -0.304 176.578 176.870 0.021 0.000 1.014 41 L CA -1.157 53.672 54.840 -0.018 0.000 0.815 41 L CB 1.113 43.185 42.059 0.022 0.000 1.247 41 L HN 0.323 nan 8.230 nan 0.000 0.421 42 L N 2.119 123.405 121.223 0.104 0.000 2.379 42 L HA 0.510 4.850 4.340 0.000 0.000 0.269 42 L C -0.121 176.835 176.870 0.142 0.000 1.084 42 L CA 0.040 54.996 54.840 0.194 0.000 0.802 42 L CB 1.582 43.867 42.059 0.377 0.000 1.175 42 L HN 0.735 nan 8.230 nan 0.000 0.448 43 E N 2.582 122.861 120.200 0.132 0.000 2.158 43 E HA 0.402 4.752 4.350 0.000 0.000 0.271 43 E C -1.647 174.982 176.600 0.048 0.000 0.911 43 E CA -0.619 55.798 56.400 0.028 0.000 0.767 43 E CB 0.855 30.559 29.700 0.007 0.000 1.120 43 E HN 0.808 nan 8.360 nan 0.000 0.405 44 H N 2.984 121.884 119.070 -0.285 0.000 3.099 44 H HA 0.256 4.812 4.556 0.000 0.000 0.342 44 H C -1.590 173.407 175.328 -0.552 0.000 1.054 44 H CA -0.625 55.235 56.048 -0.314 0.000 1.328 44 H CB 0.669 30.419 29.762 -0.019 0.000 1.876 44 H HN 0.530 nan 8.280 nan 0.000 0.495 45 H N 5.923 124.391 119.070 -1.004 0.000 2.467 45 H HA 0.154 4.710 4.556 0.000 0.000 0.331 45 H C 0.253 174.761 175.328 -1.367 0.000 1.120 45 H CA 0.087 55.416 56.048 -1.199 0.000 1.270 45 H CB 0.649 29.425 29.762 -1.642 0.000 1.466 45 H HN 0.740 nan 8.280 nan 0.000 0.504 46 F N -0.989 118.894 119.950 -0.111 0.000 3.021 46 F HA -0.283 4.244 4.527 0.000 0.000 0.294 46 F C 0.413 176.173 175.800 -0.066 0.000 0.761 46 F CA 0.758 58.710 58.000 -0.080 0.000 1.102 46 F CB -2.694 36.259 39.000 -0.077 0.000 1.380 46 F HN 0.381 nan 8.300 nan 0.000 0.387 47 T N -1.303 113.281 114.554 0.050 0.000 2.864 47 T HA 0.449 4.799 4.350 0.000 0.000 0.299 47 T C 0.905 175.714 174.700 0.181 0.000 1.166 47 T CA -0.310 61.876 62.100 0.144 0.000 1.007 47 T CB 2.014 71.026 68.868 0.241 0.000 1.219 47 T HN 0.052 nan 8.240 nan 0.000 0.506 48 E N 0.493 120.759 120.200 0.109 0.000 2.267 48 E HA -0.089 4.261 4.350 0.000 0.000 0.197 48 E C 1.289 177.918 176.600 0.048 0.000 0.998 48 E CA 0.865 57.268 56.400 0.005 0.000 0.830 48 E CB -0.207 29.448 29.700 -0.074 0.000 0.751 48 E HN 0.552 nan 8.360 nan 0.000 0.491 49 F N 0.948 120.924 119.950 0.044 0.000 2.171 49 F HA 0.037 4.564 4.527 0.000 0.000 0.300 49 F C 1.008 176.872 175.800 0.106 0.000 1.090 49 F CA 1.523 59.559 58.000 0.059 0.000 1.293 49 F CB 0.204 38.951 39.000 -0.422 0.000 1.013 49 F HN -0.023 nan 8.300 nan 0.000 0.486 50 G N -0.736 108.279 108.800 0.359 0.000 2.734 50 G HA2 0.431 4.391 3.960 0.000 0.000 0.293 50 G HA3 0.431 4.391 3.960 0.000 0.000 0.293 50 G C -0.352 174.704 174.900 0.260 0.000 1.422 50 G CA -0.506 44.768 45.100 0.291 0.000 1.177 50 G HN 0.165 nan 8.290 nan 0.000 0.565 51 L N 1.690 122.984 121.223 0.119 0.000 2.354 51 L HA 0.279 4.619 4.340 0.000 0.000 0.212 51 L C 1.293 178.182 176.870 0.031 0.000 1.091 51 L CA 0.085 54.963 54.840 0.063 0.000 0.828 51 L CB 0.142 42.222 42.059 0.036 0.000 0.973 51 L HN 0.417 nan 8.230 nan 0.000 0.461 52 L N 1.235 122.477 121.223 0.032 0.000 2.401 52 L HA 0.267 4.607 4.340 0.000 0.000 0.283 52 L C 1.092 177.927 176.870 -0.059 0.000 1.151 52 L CA 0.075 54.919 54.840 0.008 0.000 0.942 52 L CB 0.534 42.611 42.059 0.029 0.000 1.283 52 L HN -0.023 nan 8.230 nan 0.000 0.442 53 G N 3.667 112.407 108.800 -0.099 0.000 3.371 53 G HA2 0.077 4.037 3.960 0.000 0.000 0.248 53 G HA3 0.077 4.037 3.960 0.000 0.000 0.248 53 G C 0.166 175.047 174.900 -0.032 0.000 1.161 53 G CA -0.295 44.632 45.100 -0.289 0.000 0.796 53 G HN 0.666 nan 8.290 nan 0.000 0.539 54 N N 0.666 119.372 118.700 0.010 0.000 2.716 54 N HA 0.145 4.885 4.740 0.000 0.000 0.245 54 N C -2.434 173.085 175.510 0.015 0.000 1.495 54 N CA -0.891 52.191 53.050 0.052 0.000 0.759 54 N CB 2.211 40.755 38.487 0.096 0.000 1.261 54 N HN -0.067 nan 8.380 nan 0.000 0.515 55 P HA -0.151 nan 4.420 nan 0.000 0.217 55 P C 1.091 178.363 177.300 -0.047 0.000 1.148 55 P CA 1.238 64.299 63.100 -0.065 0.000 0.828 55 P CB 0.132 31.785 31.700 -0.078 0.000 0.783 56 Y N -0.262 120.062 120.300 0.040 0.000 2.128 56 Y HA -0.164 4.386 4.550 0.000 0.000 0.284 56 Y C 2.572 178.415 175.900 -0.095 0.000 1.154 56 Y CA 0.834 58.883 58.100 -0.084 0.000 1.149 56 Y CB -1.715 36.682 38.460 -0.105 0.000 0.976 56 Y HN -0.232 nan 8.280 nan 0.000 0.505 57 V N -0.194 119.807 119.914 0.145 0.000 2.295 57 V HA -0.327 3.793 4.120 0.000 0.000 0.246 57 V C 2.546 178.673 176.094 0.056 0.000 1.049 57 V CA 1.767 64.109 62.300 0.070 0.000 1.024 57 V CB -1.489 30.372 31.823 0.063 0.000 0.648 57 V HN 0.454 nan 8.190 nan 0.000 0.447 58 A N 0.064 122.915 122.820 0.052 0.000 1.902 58 A HA -0.139 4.181 4.320 0.000 0.000 0.217 58 A C 2.442 180.070 177.584 0.072 0.000 1.181 58 A CA 2.211 54.282 52.037 0.057 0.000 0.623 58 A CB -0.857 18.166 19.000 0.039 0.000 0.818 58 A HN 0.584 nan 8.150 nan 0.000 0.443 59 A N -0.079 122.771 122.820 0.050 0.000 1.883 59 A HA 0.107 4.427 4.320 0.000 0.000 0.217 59 A C 2.527 180.113 177.584 0.004 0.000 1.186 59 A CA 2.285 54.345 52.037 0.039 0.000 0.624 59 A CB -1.105 17.934 19.000 0.064 0.000 0.822 59 A HN 1.138 nan 8.150 nan 0.000 0.444 60 A N -1.168 121.643 122.820 -0.015 0.000 1.940 60 A HA -0.210 4.110 4.320 0.000 0.000 0.219 60 A C 2.031 179.622 177.584 0.011 0.000 1.176 60 A CA 2.241 54.259 52.037 -0.032 0.000 0.631 60 A CB -0.863 18.116 19.000 -0.036 0.000 0.814 60 A HN 0.744 nan 8.150 nan 0.000 0.446 61 H N -0.019 119.030 119.070 -0.035 0.000 2.321 61 H HA -0.017 4.539 4.556 0.000 0.000 0.300 61 H C 1.712 177.024 175.328 -0.028 0.000 1.087 61 H CA 2.117 58.149 56.048 -0.027 0.000 1.319 61 H CB -0.238 29.514 29.762 -0.017 0.000 1.379 61 H HN 0.380 nan 8.280 nan 0.000 0.501 62 L N -0.537 120.697 121.223 0.017 0.000 2.156 62 L HA -0.083 4.257 4.340 0.000 0.000 0.208 62 L C 2.500 179.317 176.870 -0.087 0.000 1.095 62 L CA 0.611 55.417 54.840 -0.055 0.000 0.770 62 L CB -0.350 41.709 42.059 -0.001 0.000 0.914 62 L HN 0.244 nan 8.230 nan 0.000 0.439 63 L N -0.165 121.017 121.223 -0.069 0.000 2.093 63 L HA -0.104 4.236 4.340 0.000 0.000 0.208 63 L C 2.622 179.433 176.870 -0.099 0.000 1.085 63 L CA 1.349 56.145 54.840 -0.073 0.000 0.755 63 L CB -0.891 41.127 42.059 -0.070 0.000 0.904 63 L HN 0.362 nan 8.230 nan 0.000 0.435 64 G N -0.735 107.990 108.800 -0.125 0.000 2.408 64 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 64 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 64 G C 1.569 176.377 174.900 -0.153 0.000 1.150 64 G CA 0.601 45.619 45.100 -0.136 0.000 0.776 64 G HN 0.460 nan 8.290 nan 0.000 0.542 65 A N -0.068 122.627 122.820 -0.208 0.000 2.248 65 A HA 0.381 4.701 4.320 0.000 0.000 0.210 65 A C 1.318 178.838 177.584 -0.106 0.000 1.174 65 A CA 1.502 53.430 52.037 -0.182 0.000 0.750 65 A CB -0.543 18.318 19.000 -0.232 0.000 0.780 65 A HN 0.592 nan 8.150 nan 0.000 0.478 66 T N -5.209 109.292 114.554 -0.090 0.000 2.896 66 T HA 0.593 4.943 4.350 0.000 0.000 0.297 66 T C 0.078 174.744 174.700 -0.055 0.000 1.108 66 T CA -0.447 61.616 62.100 -0.061 0.000 1.004 66 T CB 1.677 70.514 68.868 -0.051 0.000 1.159 66 T HN 0.071 nan 8.240 nan 0.000 0.499 67 E N 0.564 120.739 120.200 -0.041 0.000 2.075 67 E HA 0.074 4.424 4.350 0.000 0.000 0.190 67 E C 1.965 178.545 176.600 -0.033 0.000 0.969 67 E CA 1.318 57.696 56.400 -0.037 0.000 0.815 67 E CB 0.143 29.827 29.700 -0.026 0.000 0.776 67 E HN 0.898 nan 8.360 nan 0.000 0.457 68 T N -1.646 112.894 114.554 -0.023 0.000 2.955 68 T HA 0.202 4.552 4.350 0.000 0.000 0.251 68 T C 0.676 175.368 174.700 -0.014 0.000 1.002 68 T CA -0.498 61.593 62.100 -0.016 0.000 0.970 68 T CB -0.215 68.651 68.868 -0.004 0.000 1.091 68 T HN 0.009 nan 8.240 nan 0.000 0.495 69 L N 2.588 123.803 121.223 -0.015 0.000 2.503 69 L HA 0.290 4.630 4.340 0.000 0.000 0.287 69 L C -0.160 176.688 176.870 -0.037 0.000 1.252 69 L CA 0.362 55.194 54.840 -0.013 0.000 0.835 69 L CB 0.093 42.145 42.059 -0.011 0.000 1.099 69 L HN 0.240 nan 8.230 nan 0.000 0.516 70 N N 1.620 120.285 118.700 -0.059 0.000 2.335 70 N HA 0.632 5.372 4.740 0.000 0.000 0.304 70 N C -1.668 173.726 175.510 -0.193 0.000 1.135 70 N CA -0.646 52.336 53.050 -0.113 0.000 0.817 70 N CB 2.172 40.579 38.487 -0.133 0.000 1.294 70 N HN 0.394 nan 8.380 nan 0.000 0.497 71 V N 0.150 119.932 119.914 -0.220 0.000 2.789 71 V HA 0.760 4.880 4.120 0.000 0.000 0.311 71 V C 0.174 175.988 176.094 -0.467 0.000 1.073 71 V CA -0.693 61.445 62.300 -0.270 0.000 0.921 71 V CB 1.901 33.687 31.823 -0.062 0.000 1.009 71 V HN 0.828 nan 8.190 nan 0.000 0.426 72 G N 0.836 109.184 108.800 -0.754 0.000 2.660 72 G HA2 0.684 4.644 3.960 0.000 0.000 0.294 72 G HA3 0.684 4.644 3.960 0.000 0.000 0.294 72 G C -0.646 174.029 174.900 -0.375 0.000 1.369 72 G CA -0.351 44.119 45.100 -1.050 0.000 0.912 72 G HN 0.790 nan 8.290 nan 0.000 0.479 73 T N -1.240 113.250 114.554 -0.107 0.000 2.770 73 T HA 0.562 4.912 4.350 0.000 0.000 0.297 73 T C 1.252 176.138 174.700 0.310 0.000 0.997 73 T CA 0.377 62.563 62.100 0.144 0.000 0.949 73 T CB 1.511 70.496 68.868 0.195 0.000 0.941 73 T HN 0.968 nan 8.240 nan 0.000 0.457 74 A N 3.290 126.282 122.820 0.286 0.000 1.969 74 A HA 0.512 4.832 4.320 0.000 0.000 0.218 74 A C 1.575 179.222 177.584 0.105 0.000 1.169 74 A CA 0.749 52.857 52.037 0.119 0.000 0.635 74 A CB -0.381 18.520 19.000 -0.165 0.000 0.810 74 A HN 1.572 nan 8.150 nan 0.000 0.445 75 A N -0.692 122.207 122.820 0.132 0.000 3.005 75 A HA 0.579 4.899 4.320 0.000 0.000 0.308 75 A C -0.683 176.980 177.584 0.131 0.000 1.173 75 A CA -0.416 51.702 52.037 0.134 0.000 0.796 75 A CB -0.043 19.063 19.000 0.176 0.000 1.325 75 A HN 0.166 nan 8.150 nan 0.000 0.467 76 I N 1.418 122.073 120.570 0.143 0.000 2.471 76 I HA 0.127 4.297 4.170 0.000 0.000 0.286 76 I C 0.358 176.559 176.117 0.141 0.000 1.079 76 I CA 0.257 61.644 61.300 0.145 0.000 1.398 76 I CB 1.717 39.861 38.000 0.240 0.000 1.403 76 I HN 0.342 nan 8.210 nan 0.000 0.530 77 V N 8.671 128.658 119.914 0.122 0.000 2.341 77 V HA -0.050 4.070 4.120 0.000 0.000 0.248 77 V C 1.290 177.423 176.094 0.065 0.000 1.107 77 V CA -0.009 62.344 62.300 0.088 0.000 1.069 77 V CB 0.035 31.905 31.823 0.078 0.000 1.177 77 V HN 0.673 nan 8.190 nan 0.000 0.492 78 L N 8.565 129.830 121.223 0.071 0.000 1.976 78 L HA -0.154 4.186 4.340 0.000 0.000 0.223 78 L C -0.110 176.721 176.870 -0.066 0.000 1.081 78 L CA 2.888 57.790 54.840 0.102 0.000 0.784 78 L CB -1.122 41.021 42.059 0.141 0.000 0.896 78 L HN 0.498 nan 8.230 nan 0.000 0.438 79 P HA -0.191 nan 4.420 nan 0.000 0.214 79 P C 1.609 178.717 177.300 -0.319 0.000 1.163 79 P CA 2.524 65.216 63.100 -0.680 0.000 0.889 79 P CB -0.714 30.710 31.700 -0.460 0.000 0.790 80 T N -3.353 111.035 114.554 -0.277 0.000 3.026 80 T HA 0.029 4.379 4.350 0.000 0.000 0.271 80 T C 0.795 175.468 174.700 -0.045 0.000 1.149 80 T CA 0.843 62.820 62.100 -0.204 0.000 1.088 80 T CB -0.775 67.883 68.868 -0.350 0.000 0.857 80 T HN 0.187 nan 8.240 nan 0.000 0.551 81 A N -0.251 122.673 122.820 0.172 0.000 2.387 81 A HA 0.652 4.972 4.320 0.000 0.000 0.303 81 A C -0.731 177.124 177.584 0.451 0.000 1.145 81 A CA -1.008 51.167 52.037 0.230 0.000 0.801 81 A CB 0.747 19.858 19.000 0.186 0.000 1.342 81 A HN 0.605 nan 8.150 nan 0.000 0.440 82 H N 0.978 120.131 119.070 0.139 0.000 2.690 82 H HA 0.294 4.850 4.556 0.000 0.000 0.314 82 H C -1.597 173.591 175.328 -0.233 0.000 1.069 82 H CA -1.466 54.538 56.048 -0.072 0.000 1.436 82 H CB 1.235 30.924 29.762 -0.120 0.000 1.462 82 H HN 0.300 nan 8.280 nan 0.000 0.511 83 P HA -0.230 nan 4.420 nan 0.000 0.216 83 P C 1.458 178.686 177.300 -0.121 0.000 1.153 83 P CA 1.037 63.923 63.100 -0.357 0.000 0.858 83 P CB 0.173 31.503 31.700 -0.616 0.000 0.789 84 V N 0.432 120.314 119.914 -0.054 0.000 2.255 84 V HA -0.246 3.874 4.120 0.000 0.000 0.247 84 V C 2.716 178.681 176.094 -0.215 0.000 1.051 84 V CA 2.107 64.262 62.300 -0.242 0.000 1.018 84 V CB -1.360 30.160 31.823 -0.505 0.000 0.641 84 V HN 0.002 nan 8.190 nan 0.000 0.445 85 R N -0.288 120.077 120.500 -0.226 0.000 2.105 85 R HA -0.196 4.144 4.340 0.000 0.000 0.239 85 R C 2.503 178.698 176.300 -0.176 0.000 1.135 85 R CA 1.767 57.752 56.100 -0.191 0.000 0.967 85 R CB -0.239 29.974 30.300 -0.146 0.000 0.861 85 R HN 0.691 nan 8.270 nan 0.000 0.442 86 Q N -0.932 118.810 119.800 -0.096 0.000 2.123 86 Q HA -0.029 4.311 4.340 0.000 0.000 0.199 86 Q C 2.152 178.068 176.000 -0.140 0.000 0.966 86 Q CA 1.157 56.894 55.803 -0.110 0.000 0.845 86 Q CB -0.035 28.808 28.738 0.175 0.000 0.907 86 Q HN 0.335 nan 8.270 nan 0.000 0.439 87 A N 2.075 124.860 122.820 -0.057 0.000 1.877 87 A HA -0.239 4.081 4.320 0.000 0.000 0.216 87 A C 1.923 179.499 177.584 -0.013 0.000 1.186 87 A CA 1.553 53.617 52.037 0.044 0.000 0.620 87 A CB -0.481 18.516 19.000 -0.006 0.000 0.822 87 A HN 0.344 nan 8.150 nan 0.000 0.443 88 E N -0.341 119.790 120.200 -0.115 0.000 2.097 88 E HA -0.223 4.127 4.350 0.000 0.000 0.196 88 E C 1.515 177.986 176.600 -0.216 0.000 1.000 88 E CA 1.250 57.561 56.400 -0.148 0.000 0.804 88 E CB -0.209 29.389 29.700 -0.169 0.000 0.740 88 E HN 0.527 nan 8.360 nan 0.000 0.454 89 D N 0.040 120.234 120.400 -0.343 0.000 2.117 89 D HA -0.095 4.545 4.640 0.000 0.000 0.198 89 D C 2.077 178.054 176.300 -0.539 0.000 0.982 89 D CA 0.689 54.367 54.000 -0.536 0.000 0.828 89 D CB 0.030 40.230 40.800 -0.999 0.000 0.967 89 D HN -0.006 nan 8.370 nan 0.000 0.464 90 V N 1.430 121.072 119.914 -0.455 0.000 2.358 90 V HA -0.196 3.924 4.120 0.000 0.000 0.246 90 V C 2.109 178.070 176.094 -0.222 0.000 1.047 90 V CA 1.276 63.387 62.300 -0.315 0.000 1.035 90 V CB -0.471 31.247 31.823 -0.175 0.000 0.658 90 V HN 0.129 nan 8.190 nan 0.000 0.452 91 N N 0.017 118.626 118.700 -0.151 0.000 2.166 91 N HA -0.116 4.624 4.740 0.000 0.000 0.186 91 N C 1.578 177.017 175.510 -0.117 0.000 1.019 91 N CA 1.091 54.075 53.050 -0.110 0.000 0.856 91 N CB -0.359 38.103 38.487 -0.042 0.000 0.993 91 N HN 0.226 nan 8.380 nan 0.000 0.426 92 L N 0.471 121.598 121.223 -0.161 0.000 2.023 92 L HA -0.021 4.319 4.340 0.000 0.000 0.205 92 L C 2.053 178.815 176.870 -0.179 0.000 1.073 92 L CA 0.974 55.721 54.840 -0.154 0.000 0.745 92 L CB -1.303 40.649 42.059 -0.179 0.000 0.900 92 L HN 0.132 nan 8.230 nan 0.000 0.435 93 L N 0.029 121.095 121.223 -0.262 0.000 1.978 93 L HA -0.291 4.049 4.340 0.000 0.000 0.218 93 L C 2.440 179.177 176.870 -0.222 0.000 1.075 93 L CA 2.108 56.746 54.840 -0.337 0.000 0.767 93 L CB -1.222 40.439 42.059 -0.665 0.000 0.890 93 L HN 0.363 nan 8.230 nan 0.000 0.434 94 D N -1.451 118.859 120.400 -0.150 0.000 2.104 94 D HA -0.243 4.397 4.640 0.000 0.000 0.194 94 D C 2.221 178.427 176.300 -0.156 0.000 0.994 94 D CA 1.477 55.436 54.000 -0.069 0.000 0.830 94 D CB 0.100 40.896 40.800 -0.007 0.000 0.959 94 D HN 0.353 nan 8.370 nan 0.000 0.452 95 Q N -0.892 118.853 119.800 -0.091 0.000 2.049 95 Q HA 0.012 4.352 4.340 0.000 0.000 0.198 95 Q C 2.360 178.262 176.000 -0.163 0.000 0.971 95 Q CA 1.276 57.038 55.803 -0.069 0.000 0.833 95 Q CB -0.045 28.709 28.738 0.026 0.000 0.896 95 Q HN 0.351 nan 8.270 nan 0.000 0.434 96 M N -0.471 119.042 119.600 -0.145 0.000 2.175 96 M HA -0.133 4.347 4.480 0.000 0.000 0.264 96 M C 2.130 178.329 176.300 -0.168 0.000 1.063 96 M CA 1.696 56.913 55.300 -0.138 0.000 1.119 96 M CB -0.154 32.375 32.600 -0.118 0.000 1.377 96 M HN 0.216 nan 8.290 nan 0.000 0.415 97 S N -0.512 115.073 115.700 -0.193 0.000 2.489 97 S HA 0.048 4.518 4.470 0.000 0.000 0.228 97 S C 0.698 175.141 174.600 -0.262 0.000 0.995 97 S CA 0.223 58.315 58.200 -0.181 0.000 0.934 97 S CB -0.221 62.901 63.200 -0.130 0.000 0.771 97 S HN 0.425 nan 8.310 nan 0.000 0.522 98 K N 0.545 120.664 120.400 -0.468 0.000 3.241 98 K HA -0.083 4.237 4.320 0.000 0.000 0.270 98 K C 0.631 176.797 176.600 -0.724 0.000 1.118 98 K CA 0.294 56.051 56.287 -0.884 0.000 0.792 98 K CB -1.876 30.340 32.500 -0.475 0.000 1.283 98 K HN 0.916 nan 8.250 nan 0.000 0.480 99 G N 0.070 108.535 108.800 -0.558 0.000 2.143 99 G HA2 -0.368 3.592 3.960 0.000 0.000 0.248 99 G HA3 -0.368 3.592 3.960 0.000 0.000 0.248 99 G C 0.400 175.279 174.900 -0.034 0.000 0.991 99 G CA 0.555 45.576 45.100 -0.131 0.000 0.689 99 G HN 0.487 nan 8.290 nan 0.000 0.522 100 R N -0.976 119.491 120.500 -0.054 0.000 2.391 100 R HA 0.326 4.666 4.340 0.000 0.000 0.249 100 R C 0.238 176.560 176.300 0.037 0.000 0.957 100 R CA -0.164 55.924 56.100 -0.020 0.000 1.093 100 R CB 0.226 30.499 30.300 -0.046 0.000 1.156 100 R HN 0.338 nan 8.270 nan 0.000 0.526 101 F N 1.519 121.409 119.950 -0.100 0.000 2.436 101 F HA 0.381 4.908 4.527 0.000 0.000 0.340 101 F C -0.290 175.480 175.800 -0.051 0.000 1.113 101 F CA -1.423 56.520 58.000 -0.097 0.000 1.022 101 F CB 0.807 39.769 39.000 -0.064 0.000 1.128 101 F HN -0.269 nan 8.300 nan 0.000 0.466 102 R N 6.329 126.314 120.500 -0.858 0.000 2.265 102 R HA 0.215 4.555 4.340 0.000 0.000 0.328 102 R C -1.034 174.775 176.300 -0.819 0.000 0.969 102 R CA -0.701 54.981 56.100 -0.696 0.000 0.832 102 R CB 0.524 30.261 30.300 -0.939 0.000 1.139 102 R HN 0.600 nan 8.270 nan 0.000 0.457 103 F N 2.896 122.554 119.950 -0.487 0.000 2.640 103 F HA 0.329 4.856 4.527 0.000 0.000 0.354 103 F C 0.506 176.406 175.800 0.166 0.000 1.213 103 F CA -1.746 56.131 58.000 -0.204 0.000 1.314 103 F CB -0.120 38.956 39.000 0.127 0.000 1.679 103 F HN 0.547 nan 8.300 nan 0.000 0.622 104 G N 5.772 114.734 108.800 0.271 0.000 2.334 104 G HA2 0.359 4.319 3.960 0.000 0.000 0.261 104 G HA3 0.359 4.319 3.960 0.000 0.000 0.261 104 G C 0.056 174.989 174.900 0.055 0.000 1.257 104 G CA -0.432 44.800 45.100 0.220 0.000 0.935 104 G HN 0.710 nan 8.290 nan 0.000 0.480 105 I N 0.369 120.892 120.570 -0.079 0.000 2.947 105 I HA 0.891 5.061 4.170 0.000 0.000 0.314 105 I C -0.026 176.078 176.117 -0.021 0.000 1.028 105 I CA -1.159 60.085 61.300 -0.094 0.000 1.077 105 I CB 2.127 39.986 38.000 -0.235 0.000 1.274 105 I HN 0.586 nan 8.210 nan 0.000 0.485 106 C N 3.332 122.630 119.300 -0.004 0.000 3.318 106 C HA 0.489 4.949 4.460 0.000 0.000 0.322 106 C C 1.178 176.153 174.990 -0.025 0.000 1.398 106 C CA -0.629 58.388 59.018 -0.002 0.000 1.339 106 C CB 2.050 29.824 27.740 0.057 0.000 1.668 106 C HN 1.113 nan 8.230 nan 0.000 0.462 107 R N 1.775 122.254 120.500 -0.036 0.000 2.075 107 R HA 0.415 4.755 4.340 0.000 0.000 0.220 107 R C 0.729 177.080 176.300 0.084 0.000 1.118 107 R CA 1.697 57.766 56.100 -0.052 0.000 0.986 107 R CB -0.087 30.140 30.300 -0.121 0.000 0.884 107 R HN 2.262 nan 8.270 nan 0.000 0.439 108 G N 0.653 109.541 108.800 0.147 0.000 3.160 108 G HA2 0.021 3.981 3.960 0.000 0.000 0.573 108 G HA3 0.021 3.981 3.960 0.000 0.000 0.573 108 G C -0.075 174.977 174.900 0.254 0.000 1.286 108 G CA -0.300 45.003 45.100 0.339 0.000 1.151 108 G HN 0.172 nan 8.290 nan 0.000 0.555 109 L N 0.813 122.152 121.223 0.193 0.000 2.349 109 L HA 0.357 4.697 4.340 0.000 0.000 0.200 109 L C 0.919 177.685 176.870 -0.174 0.000 1.064 109 L CA 0.014 54.798 54.840 -0.093 0.000 0.821 109 L CB -0.331 41.575 42.059 -0.255 0.000 1.027 109 L HN 0.479 nan 8.230 nan 0.000 0.476 110 Y N 1.058 121.502 120.300 0.240 0.000 2.304 110 Y HA 0.124 4.674 4.550 0.000 0.000 0.327 110 Y C 1.156 177.233 175.900 0.295 0.000 1.209 110 Y CA -0.726 57.492 58.100 0.197 0.000 1.299 110 Y CB 0.185 38.738 38.460 0.154 0.000 1.249 110 Y HN -0.095 nan 8.280 nan 0.000 0.519 111 D N 1.628 122.228 120.400 0.334 0.000 2.078 111 D HA -0.193 4.447 4.640 0.000 0.000 0.193 111 D C 1.859 178.406 176.300 0.412 0.000 0.990 111 D CA 1.957 56.119 54.000 0.270 0.000 0.827 111 D CB -0.085 40.818 40.800 0.170 0.000 0.975 111 D HN 0.706 nan 8.370 nan 0.000 0.451 112 K N 0.875 121.489 120.400 0.357 0.000 2.081 112 K HA -0.285 4.035 4.320 0.000 0.000 0.222 112 K C 1.558 178.366 176.600 0.348 0.000 1.055 112 K CA 2.060 58.550 56.287 0.339 0.000 0.954 112 K CB -0.704 32.006 32.500 0.350 0.000 0.732 112 K HN 0.057 nan 8.250 nan 0.000 0.458 113 D N 0.358 120.957 120.400 0.332 0.000 2.149 113 D HA -0.166 4.474 4.640 0.000 0.000 0.194 113 D C 1.860 178.276 176.300 0.194 0.000 1.001 113 D CA 1.448 55.588 54.000 0.233 0.000 0.849 113 D CB -0.380 40.557 40.800 0.228 0.000 0.939 113 D HN 0.302 nan 8.370 nan 0.000 0.449 114 F N 0.692 120.757 119.950 0.192 0.000 2.187 114 F HA 0.095 4.622 4.527 0.000 0.000 0.295 114 F C 2.419 178.269 175.800 0.083 0.000 1.091 114 F CA 0.478 58.563 58.000 0.141 0.000 1.308 114 F CB -0.371 38.681 39.000 0.087 0.000 1.030 114 F HN -0.167 nan 8.300 nan 0.000 0.487 115 R N 0.160 120.811 120.500 0.252 0.000 2.120 115 R HA -0.078 4.262 4.340 0.000 0.000 0.234 115 R C 2.060 178.372 176.300 0.021 0.000 1.123 115 R CA 1.310 57.482 56.100 0.119 0.000 0.975 115 R CB -0.994 29.357 30.300 0.084 0.000 0.866 115 R HN 0.262 nan 8.270 nan 0.000 0.446 116 V N 0.015 119.887 119.914 -0.071 0.000 2.500 116 V HA -0.083 4.037 4.120 0.000 0.000 0.243 116 V C 1.566 177.461 176.094 -0.330 0.000 1.039 116 V CA 1.117 63.245 62.300 -0.286 0.000 1.053 116 V CB -0.355 31.173 31.823 -0.491 0.000 0.695 116 V HN 0.049 nan 8.190 nan 0.000 0.463 117 F N 1.387 121.359 119.950 0.036 0.000 2.802 117 F HA 0.326 4.853 4.527 0.000 0.000 0.300 117 F C 1.850 177.659 175.800 0.016 0.000 1.168 117 F CA 0.338 58.332 58.000 -0.009 0.000 1.433 117 F CB -1.139 37.805 39.000 -0.094 0.000 1.115 117 F HN 0.278 nan 8.300 nan 0.000 0.582 118 G N 1.801 110.686 108.800 0.142 0.000 2.371 118 G HA2 -0.259 3.701 3.960 0.000 0.000 0.299 118 G HA3 -0.259 3.701 3.960 0.000 0.000 0.299 118 G C 0.091 175.083 174.900 0.153 0.000 1.014 118 G CA 0.506 45.680 45.100 0.122 0.000 1.097 118 G HN 0.314 nan 8.290 nan 0.000 0.512 119 T N -0.154 114.516 114.554 0.193 0.000 2.940 119 T HA 0.423 4.773 4.350 0.000 0.000 0.288 119 T C -0.091 174.758 174.700 0.249 0.000 1.033 119 T CA -0.609 61.611 62.100 0.200 0.000 1.033 119 T CB 1.710 70.654 68.868 0.126 0.000 1.079 119 T HN 0.196 nan 8.240 nan 0.000 0.496 120 D N 1.852 122.354 120.400 0.170 0.000 2.346 120 D HA 0.045 4.685 4.640 0.000 0.000 0.267 120 D C 1.125 177.470 176.300 0.075 0.000 1.320 120 D CA 0.170 54.238 54.000 0.113 0.000 0.951 120 D CB 0.496 41.350 40.800 0.090 0.000 1.079 120 D HN 0.476 nan 8.370 nan 0.000 0.509 121 M N 2.739 122.340 119.600 0.002 0.000 2.082 121 M HA -0.258 4.222 4.480 0.000 0.000 0.258 121 M C 0.854 177.003 176.300 -0.252 0.000 1.069 121 M CA 1.944 57.117 55.300 -0.211 0.000 1.102 121 M CB 0.172 32.668 32.600 -0.172 0.000 1.336 121 M HN 0.282 nan 8.290 nan 0.000 0.404 122 D N -0.917 119.404 120.400 -0.132 0.000 2.183 122 D HA -0.069 4.571 4.640 0.000 0.000 0.205 122 D C 1.049 177.291 176.300 -0.097 0.000 0.962 122 D CA 1.040 54.973 54.000 -0.112 0.000 0.849 122 D CB -0.331 40.433 40.800 -0.060 0.000 0.978 122 D HN 0.525 nan 8.370 nan 0.000 0.488 123 N N 0.497 119.155 118.700 -0.070 0.000 2.571 123 N HA -0.110 4.630 4.740 0.000 0.000 0.189 123 N C 1.483 176.905 175.510 -0.147 0.000 1.154 123 N CA 0.365 53.372 53.050 -0.072 0.000 0.907 123 N CB 0.052 38.529 38.487 -0.016 0.000 0.977 123 N HN 0.046 nan 8.380 nan 0.000 0.449 124 S N 2.768 118.378 115.700 -0.149 0.000 2.465 124 S HA -0.351 4.119 4.470 0.000 0.000 0.263 124 S C 1.854 176.332 174.600 -0.203 0.000 1.135 124 S CA 1.638 59.749 58.200 -0.148 0.000 1.118 124 S CB -0.313 62.777 63.200 -0.184 0.000 0.994 124 S HN 0.497 nan 8.310 nan 0.000 0.455 125 R N 1.283 121.656 120.500 -0.212 0.000 2.127 125 R HA 0.424 4.764 4.340 0.000 0.000 0.217 125 R C 2.797 178.921 176.300 -0.293 0.000 1.074 125 R CA 0.884 56.813 56.100 -0.285 0.000 0.991 125 R CB -0.843 29.319 30.300 -0.230 0.000 0.895 125 R HN 0.485 nan 8.270 nan 0.000 0.450 126 A N 2.370 125.070 122.820 -0.201 0.000 1.845 126 A HA -0.127 4.193 4.320 0.000 0.000 0.215 126 A C 2.209 179.645 177.584 -0.246 0.000 1.195 126 A CA 1.157 53.100 52.037 -0.157 0.000 0.616 126 A CB -0.686 18.221 19.000 -0.155 0.000 0.832 126 A HN 0.148 nan 8.150 nan 0.000 0.443 127 L N -0.864 120.107 121.223 -0.420 0.000 1.965 127 L HA -0.331 4.009 4.340 0.000 0.000 0.226 127 L C 2.897 179.565 176.870 -0.337 0.000 1.083 127 L CA 2.827 57.342 54.840 -0.541 0.000 0.790 127 L CB -0.651 40.983 42.059 -0.708 0.000 0.898 127 L HN 0.715 nan 8.230 nan 0.000 0.439 128 M N -0.120 119.254 119.600 -0.378 0.000 2.108 128 M HA -0.299 4.181 4.480 0.000 0.000 0.257 128 M C 1.878 178.099 176.300 -0.132 0.000 1.071 128 M CA 2.657 57.781 55.300 -0.293 0.000 1.093 128 M CB -0.671 31.663 32.600 -0.443 0.000 1.345 128 M HN 0.395 nan 8.290 nan 0.000 0.403 129 D N -0.271 120.015 120.400 -0.191 0.000 2.117 129 D HA -0.215 4.425 4.640 0.000 0.000 0.197 129 D C 2.183 178.808 176.300 0.542 0.000 0.987 129 D CA 1.902 56.102 54.000 0.334 0.000 0.829 129 D CB -0.497 40.505 40.800 0.335 0.000 0.961 129 D HN 0.607 nan 8.370 nan 0.000 0.460 130 C N -0.751 118.753 119.300 0.341 0.000 2.489 130 C HA -0.010 4.450 4.460 0.000 0.000 0.279 130 C C 2.523 177.801 174.990 0.479 0.000 1.266 130 C CA 0.452 59.699 59.018 0.382 0.000 1.707 130 C CB -1.878 26.050 27.740 0.313 0.000 2.059 130 C HN 0.583 nan 8.230 nan 0.000 0.481 131 W N -0.597 120.792 121.300 0.149 0.000 2.304 131 W HA -0.242 4.418 4.660 0.000 0.000 0.315 131 W C 2.607 179.242 176.519 0.192 0.000 1.233 131 W CA 1.653 59.090 57.345 0.153 0.000 1.261 131 W CB -0.893 28.653 29.460 0.144 0.000 1.150 131 W HN 0.549 nan 8.180 nan 0.000 0.494 132 Y N 1.875 122.436 120.300 0.436 0.000 2.151 132 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 132 Y C 2.158 178.184 175.900 0.210 0.000 1.166 132 Y CA 2.214 60.517 58.100 0.339 0.000 1.163 132 Y CB -0.972 37.787 38.460 0.499 0.000 0.974 132 Y HN -0.070 nan 8.280 nan 0.000 0.511 133 D N 0.068 120.563 120.400 0.159 0.000 2.078 133 D HA -0.202 4.438 4.640 0.000 0.000 0.193 133 D C 2.364 178.600 176.300 -0.105 0.000 0.990 133 D CA 1.888 55.871 54.000 -0.029 0.000 0.827 133 D CB -0.397 40.483 40.800 0.134 0.000 0.975 133 D HN 0.389 nan 8.370 nan 0.000 0.451 134 L N 0.591 121.809 121.223 -0.008 0.000 1.997 134 L HA -0.238 4.102 4.340 0.000 0.000 0.216 134 L C 2.833 179.622 176.870 -0.135 0.000 1.074 134 L CA 1.229 56.060 54.840 -0.014 0.000 0.763 134 L CB -0.560 41.532 42.059 0.055 0.000 0.890 134 L HN 0.069 nan 8.230 nan 0.000 0.434 135 M N -0.347 119.118 119.600 -0.226 0.000 2.108 135 M HA -0.233 4.247 4.480 0.000 0.000 0.261 135 M C 2.392 178.150 176.300 -0.902 0.000 1.066 135 M CA 1.748 56.748 55.300 -0.500 0.000 1.107 135 M CB -0.429 31.920 32.600 -0.417 0.000 1.356 135 M HN 0.127 nan 8.290 nan 0.000 0.406 136 K N 1.315 121.293 120.400 -0.704 0.000 2.001 136 K HA -0.231 4.089 4.320 0.000 0.000 0.214 136 K C 1.751 178.210 176.600 -0.235 0.000 1.050 136 K CA 2.253 58.204 56.287 -0.560 0.000 0.934 136 K CB -0.718 31.471 32.500 -0.519 0.000 0.718 136 K HN 0.461 nan 8.250 nan 0.000 0.443 137 E N -0.520 119.587 120.200 -0.155 0.000 2.097 137 E HA -0.196 4.154 4.350 0.000 0.000 0.196 137 E C 1.907 178.526 176.600 0.032 0.000 1.000 137 E CA 1.778 58.164 56.400 -0.022 0.000 0.804 137 E CB -0.739 28.961 29.700 -0.001 0.000 0.740 137 E HN 0.465 nan 8.360 nan 0.000 0.454 138 G N 0.216 109.002 108.800 -0.023 0.000 2.422 138 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 138 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 138 G C 1.265 176.282 174.900 0.194 0.000 1.146 138 G CA 0.655 45.788 45.100 0.056 0.000 0.769 138 G HN 0.260 nan 8.290 nan 0.000 0.547 139 F N 2.066 122.037 119.950 0.035 0.000 2.373 139 F HA -0.061 4.466 4.527 0.000 0.000 0.300 139 F C 1.877 177.704 175.800 0.045 0.000 1.080 139 F CA 1.272 59.298 58.000 0.043 0.000 1.417 139 F CB -0.199 38.836 39.000 0.059 0.000 1.070 139 F HN 0.366 nan 8.300 nan 0.000 0.546 140 N N -2.810 116.035 118.700 0.240 0.000 2.028 140 N HA -0.018 4.722 4.740 0.000 0.000 0.230 140 N C 1.252 176.838 175.510 0.128 0.000 1.354 140 N CA 0.086 53.228 53.050 0.154 0.000 0.855 140 N CB -0.169 38.400 38.487 0.137 0.000 1.111 140 N HN -0.045 nan 8.380 nan 0.000 0.480 141 E N 0.904 121.192 120.200 0.147 0.000 2.030 141 E HA 0.165 4.515 4.350 0.000 0.000 0.189 141 E C 1.026 177.768 176.600 0.237 0.000 0.974 141 E CA 1.686 58.187 56.400 0.167 0.000 0.807 141 E CB -0.142 29.655 29.700 0.161 0.000 0.771 141 E HN 0.466 nan 8.360 nan 0.000 0.451 142 G N -0.776 108.149 108.800 0.209 0.000 2.205 142 G HA2 -0.187 3.773 3.960 0.000 0.000 0.180 142 G HA3 -0.187 3.773 3.960 0.000 0.000 0.180 142 G C -0.176 174.661 174.900 -0.105 0.000 1.004 142 G CA 0.102 45.255 45.100 0.087 0.000 0.670 142 G HN 0.140 nan 8.290 nan 0.000 0.496 143 Y N -0.280 120.047 120.300 0.045 0.000 2.633 143 Y HA 0.853 5.403 4.550 0.000 0.000 0.339 143 Y C 0.533 176.470 175.900 0.060 0.000 1.045 143 Y CA -1.276 56.852 58.100 0.047 0.000 1.098 143 Y CB 1.673 40.158 38.460 0.042 0.000 1.296 143 Y HN 0.108 nan 8.280 nan 0.000 0.494 144 I N 0.738 121.458 120.570 0.250 0.000 2.841 144 I HA 0.779 4.949 4.170 0.000 0.000 0.298 144 I C -0.935 175.430 176.117 0.413 0.000 1.304 144 I CA -0.960 60.505 61.300 0.274 0.000 1.019 144 I CB 2.108 40.257 38.000 0.248 0.000 1.282 144 I HN 0.711 nan 8.210 nan 0.000 0.432 145 A N 2.707 125.662 122.820 0.225 0.000 2.557 145 A HA 1.002 5.322 4.320 0.000 0.000 0.292 145 A C -1.128 176.014 177.584 -0.738 0.000 1.139 145 A CA 0.204 52.091 52.037 -0.250 0.000 0.665 145 A CB 1.620 20.566 19.000 -0.089 0.000 1.285 145 A HN 0.993 nan 8.150 nan 0.000 0.433 146 A N -0.863 121.462 122.820 -0.826 0.000 3.659 146 A HA 0.869 5.189 4.320 0.000 0.000 0.176 146 A C -0.676 176.752 177.584 -0.258 0.000 0.815 146 A CA 0.701 52.394 52.037 -0.574 0.000 1.012 146 A CB 0.459 19.042 19.000 -0.695 0.000 1.677 146 A HN 1.506 nan 8.150 nan 0.000 0.746 147 D N 0.110 120.404 120.400 -0.176 0.000 3.033 147 D HA -0.058 4.582 4.640 0.000 0.000 0.169 147 D C -1.361 174.912 176.300 -0.046 0.000 1.048 147 D CA 0.629 54.575 54.000 -0.090 0.000 0.907 147 D CB -1.373 39.382 40.800 -0.075 0.000 0.751 147 D HN 0.780 nan 8.370 nan 0.000 0.396 148 N N 0.271 118.946 118.700 -0.042 0.000 3.356 148 N HA 0.026 4.766 4.740 0.000 0.000 0.246 148 N C 0.444 175.887 175.510 -0.112 0.000 1.480 148 N CA -0.704 52.308 53.050 -0.064 0.000 0.877 148 N CB 0.739 39.233 38.487 0.011 0.000 1.431 148 N HN 0.019 nan 8.380 nan 0.000 0.500 149 E N -0.205 119.830 120.200 -0.274 0.000 2.418 149 E HA -0.119 4.231 4.350 0.000 0.000 0.197 149 E C 0.360 176.873 176.600 -0.143 0.000 1.026 149 E CA 1.057 57.316 56.400 -0.234 0.000 0.862 149 E CB 0.040 29.591 29.700 -0.248 0.000 0.799 149 E HN 0.411 nan 8.360 nan 0.000 0.518 150 H N 0.597 119.736 119.070 0.114 0.000 2.576 150 H HA 0.113 4.669 4.556 0.000 0.000 0.311 150 H C 1.560 176.997 175.328 0.182 0.000 1.037 150 H CA 1.218 57.381 56.048 0.191 0.000 1.272 150 H CB -0.339 29.584 29.762 0.270 0.000 1.497 150 H HN 0.098 nan 8.280 nan 0.000 0.642 151 I N -1.011 119.717 120.570 0.265 0.000 3.067 151 I HA 0.514 4.684 4.170 0.000 0.000 0.312 151 I C -0.530 175.598 176.117 0.018 0.000 1.073 151 I CA -1.072 60.313 61.300 0.142 0.000 1.016 151 I CB 2.307 40.390 38.000 0.138 0.000 1.227 151 I HN -0.075 nan 8.210 nan 0.000 0.456 152 K N 2.565 122.985 120.400 0.033 0.000 2.652 152 K HA 0.546 4.866 4.320 0.000 0.000 0.249 152 K C -1.975 174.668 176.600 0.072 0.000 0.986 152 K CA -0.406 55.844 56.287 -0.062 0.000 0.867 152 K CB 1.937 34.427 32.500 -0.017 0.000 1.201 152 K HN 0.614 nan 8.250 nan 0.000 0.450 153 F N 1.459 121.427 119.950 0.031 0.000 2.628 153 F HA 0.628 5.155 4.527 0.000 0.000 0.309 153 F C -2.872 172.947 175.800 0.031 0.000 1.108 153 F CA -2.536 55.487 58.000 0.038 0.000 0.971 153 F CB 0.721 39.758 39.000 0.060 0.000 1.279 153 F HN 0.211 nan 8.300 nan 0.000 0.441 154 P HA 0.151 nan 4.420 nan 0.000 0.276 154 P C -0.916 176.517 177.300 0.221 0.000 1.252 154 P CA -0.615 62.565 63.100 0.133 0.000 0.802 154 P CB 1.102 32.870 31.700 0.112 0.000 1.035 155 K N 1.394 121.885 120.400 0.151 0.000 2.491 155 K HA 0.062 4.382 4.320 0.000 0.000 0.279 155 K C -0.024 176.706 176.600 0.216 0.000 1.026 155 K CA 0.355 56.763 56.287 0.202 0.000 1.070 155 K CB -0.549 32.043 32.500 0.153 0.000 0.887 155 K HN 0.404 nan 8.250 nan 0.000 0.481 156 I N -0.148 120.554 120.570 0.219 0.000 3.145 156 I HA 0.347 4.517 4.170 0.000 0.000 0.313 156 I C -0.522 175.582 176.117 -0.021 0.000 1.122 156 I CA -1.142 60.215 61.300 0.095 0.000 0.987 156 I CB 1.590 39.603 38.000 0.022 0.000 1.236 156 I HN 0.504 nan 8.210 nan 0.000 0.453 157 Q N 1.570 121.274 119.800 -0.160 0.000 2.227 157 Q HA 0.614 4.954 4.340 0.000 0.000 0.245 157 Q C -1.735 174.088 176.000 -0.295 0.000 0.926 157 Q CA -0.813 54.732 55.803 -0.430 0.000 0.895 157 Q CB 1.953 30.486 28.738 -0.342 0.000 1.230 157 Q HN 0.712 nan 8.270 nan 0.000 0.450 158 L N 3.096 124.121 121.223 -0.330 0.000 2.349 158 L HA 0.462 4.802 4.340 0.000 0.000 0.278 158 L C -1.660 175.125 176.870 -0.141 0.000 0.996 158 L CA -0.055 54.674 54.840 -0.184 0.000 0.825 158 L CB 1.749 43.739 42.059 -0.114 0.000 1.243 158 L HN 0.694 nan 8.230 nan 0.000 0.412 159 N N 5.729 124.361 118.700 -0.114 0.000 2.269 159 N HA 0.700 5.440 4.740 0.000 0.000 0.304 159 N C -2.611 172.851 175.510 -0.080 0.000 1.072 159 N CA -1.305 51.691 53.050 -0.089 0.000 0.802 159 N CB 1.703 40.138 38.487 -0.087 0.000 1.348 159 N HN 0.391 nan 8.380 nan 0.000 0.484 160 P HA 0.284 nan 4.420 nan 0.000 0.317 160 P C -0.708 176.572 177.300 -0.033 0.000 1.307 160 P CA -0.474 62.597 63.100 -0.048 0.000 0.749 160 P CB 0.552 32.229 31.700 -0.037 0.000 1.377 161 S N -0.901 114.787 115.700 -0.019 0.000 2.554 161 S HA 0.515 4.985 4.470 0.000 0.000 0.278 161 S C 0.079 174.682 174.600 0.004 0.000 1.242 161 S CA -0.452 57.744 58.200 -0.007 0.000 1.051 161 S CB 0.417 63.611 63.200 -0.009 0.000 0.986 161 S HN 0.634 nan 8.310 nan 0.000 0.502 162 A N 1.990 124.812 122.820 0.002 0.000 2.603 162 A HA 0.019 4.339 4.320 0.000 0.000 0.235 162 A C 0.505 178.097 177.584 0.015 0.000 1.035 162 A CA 0.375 52.399 52.037 -0.021 0.000 0.755 162 A CB -0.288 18.670 19.000 -0.069 0.000 0.954 162 A HN 1.006 nan 8.150 nan 0.000 0.511 163 Y N 2.455 122.711 120.300 -0.073 0.000 2.230 163 Y HA 0.047 4.597 4.550 0.000 0.000 0.294 163 Y C 1.420 177.299 175.900 -0.036 0.000 1.120 163 Y CA 1.717 59.789 58.100 -0.046 0.000 1.129 163 Y CB 0.030 38.464 38.460 -0.043 0.000 1.040 163 Y HN 0.584 nan 8.280 nan 0.000 0.519 164 T N 2.291 116.972 114.554 0.212 0.000 2.749 164 T HA 0.123 4.473 4.350 0.000 0.000 0.295 164 T C -0.366 174.332 174.700 -0.004 0.000 0.936 164 T CA -0.656 61.515 62.100 0.118 0.000 1.060 164 T CB 1.169 70.143 68.868 0.176 0.000 0.904 164 T HN 0.243 nan 8.240 nan 0.000 0.500 165 Q N 1.650 121.432 119.800 -0.030 0.000 2.320 165 Q HA 0.210 4.550 4.340 0.000 0.000 0.311 165 Q C 1.401 177.412 176.000 0.018 0.000 1.083 165 Q CA 1.381 57.174 55.803 -0.017 0.000 1.001 165 Q CB -0.380 28.349 28.738 -0.015 0.000 1.074 165 Q HN 1.179 nan 8.270 nan 0.000 0.379 166 G N 2.484 111.304 108.800 0.033 0.000 2.179 166 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 166 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 166 G C 0.431 175.358 174.900 0.046 0.000 0.977 166 G CA 0.040 45.196 45.100 0.094 0.000 0.641 166 G HN 1.596 nan 8.290 nan 0.000 0.533 167 G N -1.300 107.397 108.800 -0.171 0.000 2.661 167 G HA2 0.480 4.440 3.960 0.000 0.000 0.685 167 G HA3 0.480 4.440 3.960 0.000 0.000 0.685 167 G C 0.312 175.082 174.900 -0.217 0.000 1.298 167 G CA 0.784 45.534 45.100 -0.583 0.000 0.855 167 G HN 2.178 nan 8.290 nan 0.000 0.560 168 A N 0.965 123.661 122.820 -0.207 0.000 2.466 168 A HA 0.657 4.977 4.320 0.000 0.000 0.238 168 A C -1.503 176.201 177.584 0.200 0.000 1.074 168 A CA -0.127 51.956 52.037 0.077 0.000 0.774 168 A CB -0.303 18.819 19.000 0.203 0.000 1.015 168 A HN 0.725 nan 8.150 nan 0.000 0.498 169 P HA 0.218 nan 4.420 nan 0.000 0.263 169 P C -0.706 176.813 177.300 0.364 0.000 1.195 169 P CA 0.207 63.452 63.100 0.241 0.000 0.762 169 P CB 0.465 32.332 31.700 0.278 0.000 0.799 170 V N 5.499 125.549 119.914 0.226 0.000 2.547 170 V HA 0.394 4.514 4.120 0.000 0.000 0.299 170 V C -0.395 175.668 176.094 -0.051 0.000 1.040 170 V CA -0.265 62.166 62.300 0.218 0.000 0.913 170 V CB 0.891 32.831 31.823 0.195 0.000 0.992 170 V HN 0.383 nan 8.190 nan 0.000 0.449 171 Y N 1.905 122.197 120.300 -0.014 0.000 2.545 171 Y HA 0.725 5.275 4.550 0.000 0.000 0.348 171 Y C -0.208 175.634 175.900 -0.096 0.000 1.002 171 Y CA -1.138 56.928 58.100 -0.056 0.000 1.039 171 Y CB 2.202 40.642 38.460 -0.032 0.000 1.271 171 Y HN 0.328 nan 8.280 nan 0.000 0.467 172 V N 2.635 122.573 119.914 0.040 0.000 2.540 172 V HA 0.521 4.641 4.120 0.000 0.000 0.302 172 V C -0.589 175.490 176.094 -0.025 0.000 1.035 172 V CA -1.163 61.133 62.300 -0.007 0.000 0.873 172 V CB 1.656 33.471 31.823 -0.013 0.000 0.992 172 V HN 0.590 nan 8.190 nan 0.000 0.428 173 V N 1.833 121.733 119.914 -0.024 0.000 2.320 173 V HA 0.923 5.043 4.120 0.000 0.000 0.265 173 V C 0.214 176.286 176.094 -0.037 0.000 1.048 173 V CA -0.306 61.976 62.300 -0.030 0.000 0.865 173 V CB 0.589 32.412 31.823 -0.001 0.000 1.043 173 V HN 1.086 nan 8.190 nan 0.000 0.474 174 A N 3.375 126.163 122.820 -0.054 0.000 2.343 174 A HA 0.782 5.102 4.320 0.000 0.000 0.308 174 A C 0.268 177.811 177.584 -0.067 0.000 1.092 174 A CA -0.363 51.641 52.037 -0.056 0.000 0.751 174 A CB 2.034 21.006 19.000 -0.047 0.000 1.203 174 A HN 0.890 nan 8.150 nan 0.000 0.452 175 E N 1.813 121.975 120.200 -0.064 0.000 2.176 175 E HA 0.168 4.518 4.350 0.000 0.000 0.194 175 E C 0.863 177.431 176.600 -0.053 0.000 0.947 175 E CA 0.352 56.709 56.400 -0.072 0.000 0.960 175 E CB 0.359 30.009 29.700 -0.083 0.000 1.002 175 E HN 0.644 nan 8.360 nan 0.000 0.479 176 S N -0.706 114.966 115.700 -0.046 0.000 2.563 176 S HA 0.107 4.577 4.470 0.000 0.000 0.269 176 S C 0.672 175.263 174.600 -0.015 0.000 1.364 176 S CA 0.365 58.545 58.200 -0.033 0.000 1.010 176 S CB 1.083 64.260 63.200 -0.038 0.000 0.877 176 S HN 0.426 nan 8.310 nan 0.000 0.549 177 A N 1.692 124.511 122.820 -0.001 0.000 2.169 177 A HA 0.139 4.459 4.320 0.000 0.000 0.210 177 A C 2.003 179.611 177.584 0.041 0.000 1.168 177 A CA 0.703 52.752 52.037 0.021 0.000 0.813 177 A CB -0.483 18.530 19.000 0.022 0.000 0.861 177 A HN 0.787 nan 8.150 nan 0.000 0.481 178 S N -0.162 115.555 115.700 0.028 0.000 2.399 178 S HA -0.136 4.334 4.470 0.000 0.000 0.231 178 S C 1.734 176.383 174.600 0.080 0.000 1.022 178 S CA 1.905 60.133 58.200 0.046 0.000 0.983 178 S CB -0.761 62.450 63.200 0.018 0.000 0.803 178 S HN 0.459 nan 8.310 nan 0.000 0.480 179 T N 2.193 116.773 114.554 0.042 0.000 2.896 179 T HA -0.011 4.339 4.350 0.000 0.000 0.263 179 T C 1.961 176.730 174.700 0.115 0.000 1.050 179 T CA 1.562 63.697 62.100 0.059 0.000 1.140 179 T CB -0.665 68.184 68.868 -0.032 0.000 0.877 179 T HN 0.509 nan 8.240 nan 0.000 0.457 180 T N 2.268 116.867 114.554 0.074 0.000 2.788 180 T HA -0.097 4.253 4.350 0.000 0.000 0.268 180 T C 1.869 176.666 174.700 0.162 0.000 1.044 180 T CA 1.187 63.337 62.100 0.084 0.000 1.139 180 T CB -0.204 68.700 68.868 0.061 0.000 0.867 180 T HN 0.558 nan 8.240 nan 0.000 0.454 181 E N -0.120 120.168 120.200 0.146 0.000 2.028 181 E HA -0.130 4.220 4.350 0.000 0.000 0.191 181 E C 1.897 178.580 176.600 0.139 0.000 0.988 181 E CA 0.989 57.468 56.400 0.133 0.000 0.799 181 E CB -0.252 29.516 29.700 0.113 0.000 0.755 181 E HN 0.533 nan 8.360 nan 0.000 0.447 182 W N 1.770 123.062 121.300 -0.014 0.000 2.304 182 W HA -0.327 4.333 4.660 0.000 0.000 0.315 182 W C 2.427 178.905 176.519 -0.067 0.000 1.233 182 W CA 2.594 59.912 57.345 -0.044 0.000 1.261 182 W CB -0.443 28.980 29.460 -0.061 0.000 1.150 182 W HN 0.086 nan 8.180 nan 0.000 0.494 183 A N 0.469 123.393 122.820 0.173 0.000 1.841 183 A HA -0.139 4.181 4.320 0.000 0.000 0.216 183 A C 2.133 179.713 177.584 -0.005 0.000 1.199 183 A CA 3.099 55.151 52.037 0.024 0.000 0.621 183 A CB -1.756 17.275 19.000 0.051 0.000 0.835 183 A HN 0.498 nan 8.150 nan 0.000 0.445 184 A N -0.067 122.900 122.820 0.245 0.000 1.903 184 A HA -0.294 4.026 4.320 0.000 0.000 0.219 184 A C 1.826 179.248 177.584 -0.269 0.000 1.191 184 A CA 2.079 54.135 52.037 0.032 0.000 0.638 184 A CB -0.905 18.067 19.000 -0.046 0.000 0.823 184 A HN 0.698 nan 8.150 nan 0.000 0.451 185 E N -0.710 119.306 120.200 -0.306 0.000 2.219 185 E HA -0.217 4.133 4.350 0.000 0.000 0.198 185 E C 1.626 178.032 176.600 -0.323 0.000 0.998 185 E CA 1.337 57.452 56.400 -0.475 0.000 0.818 185 E CB -0.170 29.298 29.700 -0.386 0.000 0.741 185 E HN 0.676 nan 8.360 nan 0.000 0.477 186 R N -0.593 119.678 120.500 -0.382 0.000 2.476 186 R HA 0.193 4.533 4.340 0.000 0.000 0.276 186 R C 0.704 176.662 176.300 -0.569 0.000 0.941 186 R CA 0.407 56.318 56.100 -0.315 0.000 1.088 186 R CB 0.860 30.928 30.300 -0.387 0.000 1.216 186 R HN 0.086 nan 8.270 nan 0.000 0.533 187 G N 2.809 111.175 108.800 -0.723 0.000 2.372 187 G HA2 -0.268 3.692 3.960 0.000 0.000 0.297 187 G HA3 -0.268 3.692 3.960 0.000 0.000 0.297 187 G C -0.122 174.553 174.900 -0.374 0.000 1.005 187 G CA 0.187 44.808 45.100 -0.798 0.000 1.173 187 G HN 0.172 nan 8.290 nan 0.000 0.511 188 L N 0.927 122.034 121.223 -0.193 0.000 2.343 188 L HA 0.511 4.851 4.340 0.000 0.000 0.275 188 L C -1.480 175.178 176.870 -0.355 0.000 1.056 188 L CA -2.453 52.232 54.840 -0.258 0.000 0.804 188 L CB 1.514 43.430 42.059 -0.238 0.000 1.203 188 L HN 0.057 nan 8.230 nan 0.000 0.440 189 P HA 0.279 nan 4.420 nan 0.000 0.274 189 P C -1.042 175.968 177.300 -0.484 0.000 1.256 189 P CA -0.434 62.235 63.100 -0.718 0.000 0.795 189 P CB 0.769 31.979 31.700 -0.816 0.000 1.038 190 M N -1.283 118.125 119.600 -0.319 0.000 2.644 190 M HA 0.580 5.060 4.480 0.000 0.000 0.273 190 M C -1.732 174.559 176.300 -0.015 0.000 1.253 190 M CA -0.998 54.241 55.300 -0.101 0.000 0.852 190 M CB 1.738 34.242 32.600 -0.162 0.000 1.708 190 M HN -0.008 nan 8.290 nan 0.000 0.471 191 I N 2.484 123.017 120.570 -0.061 0.000 2.354 191 I HA 0.478 4.648 4.170 0.000 0.000 0.292 191 I C -1.033 175.026 176.117 -0.096 0.000 0.989 191 I CA -0.789 60.447 61.300 -0.106 0.000 1.188 191 I CB 1.605 39.487 38.000 -0.198 0.000 1.342 191 I HN 0.573 nan 8.210 nan 0.000 0.457 192 L N 4.771 125.928 121.223 -0.110 0.000 2.289 192 L HA 0.406 4.746 4.340 0.000 0.000 0.285 192 L C 0.754 177.539 176.870 -0.141 0.000 1.049 192 L CA -0.413 54.352 54.840 -0.124 0.000 0.804 192 L CB 1.486 43.465 42.059 -0.134 0.000 1.195 192 L HN 0.682 nan 8.230 nan 0.000 0.428 193 S N 2.928 118.520 115.700 -0.179 0.000 2.560 193 S HA -0.010 4.460 4.470 0.000 0.000 0.276 193 S C 0.698 175.134 174.600 -0.273 0.000 1.350 193 S CA -0.126 57.885 58.200 -0.316 0.000 1.024 193 S CB 0.320 63.294 63.200 -0.377 0.000 0.864 193 S HN 0.789 nan 8.310 nan 0.000 0.536 194 W N 2.932 124.131 121.300 -0.169 0.000 3.005 194 W HA 0.328 4.988 4.660 0.000 0.000 0.374 194 W C 0.577 177.031 176.519 -0.108 0.000 1.076 194 W CA -0.310 56.947 57.345 -0.148 0.000 1.794 194 W CB -0.667 28.691 29.460 -0.169 0.000 1.113 194 W HN 0.496 nan 8.180 nan 0.000 0.584 195 I N 1.697 121.961 120.570 -0.509 0.000 3.228 195 I HA -0.014 4.156 4.170 0.000 0.000 0.279 195 I C 1.513 177.513 176.117 -0.194 0.000 1.221 195 I CA 0.317 61.356 61.300 -0.435 0.000 1.458 195 I CB 0.241 37.832 38.000 -0.681 0.000 1.105 195 I HN -0.133 nan 8.210 nan 0.000 0.445 196 I N -0.702 119.769 120.570 -0.165 0.000 3.223 196 I HA 0.403 4.573 4.170 0.000 0.000 0.317 196 I C -0.524 175.578 176.117 -0.026 0.000 1.050 196 I CA -0.687 60.558 61.300 -0.090 0.000 1.069 196 I CB 1.110 39.052 38.000 -0.097 0.000 1.406 196 I HN 0.029 nan 8.210 nan 0.000 0.596 197 N N -0.081 118.617 118.700 -0.003 0.000 2.966 197 N HA 0.373 5.113 4.740 0.000 0.000 0.314 197 N C 0.401 175.943 175.510 0.053 0.000 1.397 197 N CA -0.534 52.536 53.050 0.034 0.000 0.776 197 N CB 0.258 38.763 38.487 0.030 0.000 1.576 197 N HN 0.614 nan 8.380 nan 0.000 0.592 198 T N -0.762 113.841 114.554 0.081 0.000 2.592 198 T HA -0.265 4.085 4.350 0.000 0.000 0.267 198 T C 1.290 176.045 174.700 0.092 0.000 1.060 198 T CA 1.837 63.993 62.100 0.092 0.000 1.167 198 T CB -0.811 68.127 68.868 0.117 0.000 0.863 198 T HN 0.442 nan 8.240 nan 0.000 0.431 199 H N 0.792 119.857 119.070 -0.008 0.000 2.293 199 H HA -0.057 4.499 4.556 0.000 0.000 0.300 199 H C 2.610 177.928 175.328 -0.018 0.000 1.082 199 H CA 1.644 57.685 56.048 -0.012 0.000 1.308 199 H CB -0.073 29.680 29.762 -0.013 0.000 1.375 199 H HN 0.519 nan 8.280 nan 0.000 0.495 200 E N 0.755 121.020 120.200 0.107 0.000 2.114 200 E HA -0.209 4.141 4.350 0.000 0.000 0.199 200 E C 2.232 178.827 176.600 -0.008 0.000 1.008 200 E CA 1.269 57.688 56.400 0.032 0.000 0.810 200 E CB 0.031 29.738 29.700 0.011 0.000 0.739 200 E HN 0.447 nan 8.360 nan 0.000 0.456 201 K N 0.742 121.134 120.400 -0.013 0.000 1.984 201 K HA -0.106 4.214 4.320 0.000 0.000 0.209 201 K C 2.240 178.807 176.600 -0.055 0.000 1.046 201 K CA 0.790 57.052 56.287 -0.041 0.000 0.934 201 K CB -0.131 32.349 32.500 -0.033 0.000 0.717 201 K HN -0.107 nan 8.250 nan 0.000 0.438 202 K N 1.147 121.512 120.400 -0.059 0.000 2.127 202 K HA -0.184 4.136 4.320 0.000 0.000 0.208 202 K C 1.912 178.464 176.600 -0.080 0.000 1.047 202 K CA 1.683 57.919 56.287 -0.086 0.000 0.927 202 K CB -0.147 32.275 32.500 -0.131 0.000 0.716 202 K HN 0.189 nan 8.250 nan 0.000 0.450 203 A N 0.727 123.506 122.820 -0.068 0.000 2.014 203 A HA -0.138 4.182 4.320 0.000 0.000 0.218 203 A C 2.042 179.614 177.584 -0.022 0.000 1.163 203 A CA 1.144 53.156 52.037 -0.042 0.000 0.652 203 A CB -0.299 18.690 19.000 -0.018 0.000 0.808 203 A HN 0.499 nan 8.150 nan 0.000 0.449 204 Q N -0.772 119.010 119.800 -0.029 0.000 2.137 204 Q HA -0.051 4.289 4.340 0.000 0.000 0.198 204 Q C 1.865 177.868 176.000 0.004 0.000 0.960 204 Q CA 0.795 56.587 55.803 -0.017 0.000 0.847 204 Q CB -0.149 28.563 28.738 -0.043 0.000 0.915 204 Q HN 0.621 nan 8.270 nan 0.000 0.448 205 L N 1.149 122.355 121.223 -0.028 0.000 1.944 205 L HA -0.305 4.035 4.340 0.000 0.000 0.218 205 L C 2.021 178.924 176.870 0.056 0.000 1.075 205 L CA 2.034 56.867 54.840 -0.011 0.000 0.767 205 L CB -0.562 41.453 42.059 -0.073 0.000 0.890 205 L HN 0.223 nan 8.230 nan 0.000 0.434 206 D N -0.626 119.781 120.400 0.011 0.000 2.192 206 D HA -0.262 4.378 4.640 0.000 0.000 0.189 206 D C 2.027 178.345 176.300 0.030 0.000 1.007 206 D CA 1.554 55.559 54.000 0.009 0.000 0.859 206 D CB -0.421 40.374 40.800 -0.008 0.000 0.936 206 D HN 0.123 nan 8.370 nan 0.000 0.447 207 L N 0.083 121.332 121.223 0.044 0.000 2.012 207 L HA -0.212 4.128 4.340 0.000 0.000 0.210 207 L C 2.237 179.169 176.870 0.104 0.000 1.073 207 L CA 1.653 56.529 54.840 0.060 0.000 0.748 207 L CB -1.331 40.764 42.059 0.060 0.000 0.891 207 L HN 0.109 nan 8.230 nan 0.000 0.431 208 Y N 0.854 121.146 120.300 -0.013 0.000 2.128 208 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 208 Y C 2.457 178.363 175.900 0.011 0.000 1.154 208 Y CA 2.037 60.135 58.100 -0.004 0.000 1.149 208 Y CB -0.599 37.856 38.460 -0.008 0.000 0.976 208 Y HN 0.380 nan 8.280 nan 0.000 0.505 209 N N 0.749 119.429 118.700 -0.034 0.000 2.043 209 N HA -0.201 4.539 4.740 0.000 0.000 0.193 209 N C 1.655 177.114 175.510 -0.083 0.000 1.037 209 N CA 2.008 54.991 53.050 -0.111 0.000 0.851 209 N CB -0.616 37.854 38.487 -0.029 0.000 1.027 209 N HN 0.558 nan 8.380 nan 0.000 0.422 210 E N 0.019 120.202 120.200 -0.028 0.000 2.396 210 E HA -0.089 4.261 4.350 0.000 0.000 0.200 210 E C 1.507 178.118 176.600 0.019 0.000 1.023 210 E CA 0.482 56.881 56.400 -0.002 0.000 0.857 210 E CB 0.201 29.909 29.700 0.012 0.000 0.775 210 E HN 0.212 nan 8.360 nan 0.000 0.525 211 V N 0.418 120.329 119.914 -0.005 0.000 2.521 211 V HA -0.005 4.115 4.120 0.000 0.000 0.239 211 V C 2.305 178.446 176.094 0.078 0.000 1.053 211 V CA 1.119 63.448 62.300 0.049 0.000 1.073 211 V CB -0.742 31.067 31.823 -0.024 0.000 0.746 211 V HN 0.236 nan 8.190 nan 0.000 0.476 212 A N 1.309 124.044 122.820 -0.142 0.000 1.927 212 A HA -0.279 4.041 4.320 0.000 0.000 0.220 212 A C 2.341 179.994 177.584 0.114 0.000 1.185 212 A CA 3.049 55.018 52.037 -0.113 0.000 0.639 212 A CB -1.149 17.564 19.000 -0.478 0.000 0.820 212 A HN 0.597 nan 8.150 nan 0.000 0.451 213 T N -0.681 113.892 114.554 0.031 0.000 2.770 213 T HA 0.106 4.456 4.350 0.000 0.000 0.263 213 T C 2.153 176.879 174.700 0.044 0.000 1.039 213 T CA 1.819 63.940 62.100 0.034 0.000 1.142 213 T CB -0.849 68.021 68.868 0.003 0.000 0.868 213 T HN 0.753 nan 8.240 nan 0.000 0.435 214 E N 1.757 122.002 120.200 0.075 0.000 2.273 214 E HA -0.244 4.106 4.350 0.000 0.000 0.198 214 E C 1.527 178.061 176.600 -0.109 0.000 1.002 214 E CA 1.609 58.012 56.400 0.004 0.000 0.828 214 E CB -1.160 28.547 29.700 0.011 0.000 0.747 214 E HN 0.866 nan 8.360 nan 0.000 0.491 215 H N -1.948 117.091 119.070 -0.052 0.000 2.542 215 H HA 0.480 5.036 4.556 0.000 0.000 0.283 215 H C 1.579 176.699 175.328 -0.348 0.000 1.059 215 H CA -0.067 55.894 56.048 -0.145 0.000 1.162 215 H CB 0.646 30.370 29.762 -0.063 0.000 1.539 215 H HN 0.506 nan 8.280 nan 0.000 0.543 216 G N 0.017 108.742 108.800 -0.125 0.000 2.153 216 G HA2 -0.340 3.620 3.960 0.000 0.000 0.252 216 G HA3 -0.340 3.620 3.960 0.000 0.000 0.252 216 G C -0.327 174.464 174.900 -0.182 0.000 0.994 216 G CA -0.037 44.962 45.100 -0.168 0.000 0.698 216 G HN 0.369 nan 8.290 nan 0.000 0.521 217 Y N -0.071 120.221 120.300 -0.013 0.000 2.300 217 Y HA 0.482 5.032 4.550 0.000 0.000 0.328 217 Y C 0.781 176.667 175.900 -0.023 0.000 1.270 217 Y CA -0.546 57.539 58.100 -0.025 0.000 1.352 217 Y CB 0.728 39.154 38.460 -0.056 0.000 1.286 217 Y HN 0.087 nan 8.280 nan 0.000 0.536 218 D N 1.032 121.536 120.400 0.173 0.000 2.479 218 D HA 0.103 4.743 4.640 0.000 0.000 0.218 218 D C 0.794 177.155 176.300 0.100 0.000 1.131 218 D CA -0.231 53.829 54.000 0.101 0.000 0.916 218 D CB 0.644 41.490 40.800 0.077 0.000 1.022 218 D HN 0.433 nan 8.370 nan 0.000 0.515 219 V N 2.027 121.993 119.914 0.087 0.000 3.140 219 V HA -0.177 3.943 4.120 0.000 0.000 0.269 219 V C 1.431 177.597 176.094 0.120 0.000 1.149 219 V CA 1.920 64.285 62.300 0.108 0.000 1.162 219 V CB -1.068 30.796 31.823 0.068 0.000 0.756 219 V HN 0.449 nan 8.190 nan 0.000 0.523 220 T N 0.305 114.912 114.554 0.088 0.000 2.857 220 T HA 0.054 4.404 4.350 0.000 0.000 0.266 220 T C 2.154 176.903 174.700 0.082 0.000 1.048 220 T CA 2.157 64.303 62.100 0.076 0.000 1.139 220 T CB -0.277 68.625 68.868 0.056 0.000 0.874 220 T HN 0.788 nan 8.240 nan 0.000 0.455 221 K N 0.838 121.286 120.400 0.080 0.000 2.354 221 K HA 0.406 4.726 4.320 0.000 0.000 0.194 221 K C 0.915 177.542 176.600 0.046 0.000 1.045 221 K CA -0.061 56.264 56.287 0.063 0.000 1.026 221 K CB -0.406 32.125 32.500 0.052 0.000 0.866 221 K HN 0.467 nan 8.250 nan 0.000 0.530 222 I N 2.869 123.473 120.570 0.056 0.000 2.752 222 I HA -0.046 4.124 4.170 0.000 0.000 0.286 222 I C -0.378 175.680 176.117 -0.098 0.000 1.180 222 I CA 0.079 61.345 61.300 -0.056 0.000 1.404 222 I CB 0.497 38.526 38.000 0.047 0.000 1.389 222 I HN 0.300 nan 8.210 nan 0.000 0.549 223 D N 7.970 128.259 120.400 -0.186 0.000 2.411 223 D HA 0.196 4.836 4.640 0.000 0.000 0.225 223 D C 0.137 176.360 176.300 -0.128 0.000 1.156 223 D CA -0.131 53.837 54.000 -0.053 0.000 0.874 223 D CB 0.432 41.274 40.800 0.070 0.000 1.034 223 D HN 0.471 nan 8.370 nan 0.000 0.502 224 H N 1.111 120.190 119.070 0.014 0.000 2.530 224 H HA 0.474 5.030 4.556 0.000 0.000 0.342 224 H C -0.190 175.142 175.328 0.007 0.000 1.312 224 H CA -0.798 55.240 56.048 -0.016 0.000 1.376 224 H CB 1.534 31.243 29.762 -0.089 0.000 1.692 224 H HN 0.241 nan 8.280 nan 0.000 0.622 225 C N 1.579 120.945 119.300 0.110 0.000 2.609 225 C HA 0.299 4.759 4.460 0.000 0.000 0.313 225 C C -0.081 174.857 174.990 -0.086 0.000 1.175 225 C CA -0.721 58.295 59.018 -0.003 0.000 1.434 225 C CB 0.611 28.289 27.740 -0.103 0.000 2.005 225 C HN 0.531 nan 8.230 nan 0.000 0.471 226 L N 4.165 125.319 121.223 -0.115 0.000 2.268 226 L HA 0.384 4.724 4.340 0.000 0.000 0.289 226 L C 0.502 177.124 176.870 -0.412 0.000 1.064 226 L CA 0.364 55.023 54.840 -0.302 0.000 0.824 226 L CB 0.760 42.688 42.059 -0.218 0.000 1.202 226 L HN 0.785 nan 8.230 nan 0.000 0.433 227 S N 3.640 119.077 115.700 -0.438 0.000 2.451 227 S HA 0.713 5.183 4.470 0.000 0.000 0.301 227 S C -0.926 173.461 174.600 -0.355 0.000 1.116 227 S CA -0.348 57.702 58.200 -0.251 0.000 1.093 227 S CB 1.118 64.299 63.200 -0.032 0.000 1.017 227 S HN 0.365 nan 8.310 nan 0.000 0.482 228 Y N 1.433 121.718 120.300 -0.024 0.000 2.677 228 Y HA 0.600 5.150 4.550 0.000 0.000 0.334 228 Y C -0.139 175.458 175.900 -0.505 0.000 1.154 228 Y CA -1.422 56.591 58.100 -0.145 0.000 1.070 228 Y CB 1.455 39.846 38.460 -0.115 0.000 1.294 228 Y HN 0.843 nan 8.280 nan 0.000 0.475 229 I N -0.747 119.594 120.570 -0.380 0.000 2.474 229 I HA 0.838 5.008 4.170 0.000 0.000 0.294 229 I C -1.038 174.787 176.117 -0.486 0.000 1.005 229 I CA -0.584 60.308 61.300 -0.680 0.000 1.113 229 I CB 2.107 39.510 38.000 -0.996 0.000 1.289 229 I HN 0.457 nan 8.210 nan 0.000 0.436 230 T N 3.304 117.488 114.554 -0.618 0.000 2.885 230 T HA 0.482 4.832 4.350 0.000 0.000 0.285 230 T C -0.256 174.238 174.700 -0.343 0.000 1.019 230 T CA -0.720 61.078 62.100 -0.503 0.000 1.010 230 T CB 1.591 69.955 68.868 -0.841 0.000 1.022 230 T HN 0.662 nan 8.240 nan 0.000 0.466 231 S N 2.055 117.654 115.700 -0.168 0.000 2.385 231 S HA 0.404 4.874 4.470 0.000 0.000 0.191 231 S C -0.914 173.673 174.600 -0.023 0.000 1.196 231 S CA -0.602 57.541 58.200 -0.094 0.000 1.178 231 S CB 0.008 63.134 63.200 -0.124 0.000 1.258 231 S HN 0.504 nan 8.310 nan 0.000 0.430 232 V N 4.364 124.300 119.914 0.037 0.000 2.348 232 V HA 0.625 4.745 4.120 0.000 0.000 0.270 232 V C -0.033 176.032 176.094 -0.048 0.000 1.037 232 V CA -0.418 61.898 62.300 0.027 0.000 0.872 232 V CB 1.174 33.069 31.823 0.119 0.000 1.002 232 V HN 0.760 nan 8.190 nan 0.000 0.464 233 D N 1.543 121.885 120.400 -0.097 0.000 2.609 233 D HA 0.297 4.937 4.640 0.000 0.000 0.239 233 D C 0.412 176.619 176.300 -0.155 0.000 1.229 233 D CA -0.526 53.388 54.000 -0.144 0.000 0.808 233 D CB 1.913 42.684 40.800 -0.049 0.000 1.448 233 D HN 0.416 nan 8.370 nan 0.000 0.433 234 H N 0.153 119.234 119.070 0.019 0.000 2.403 234 H HA -0.008 4.548 4.556 0.000 0.000 0.298 234 H C 0.099 175.436 175.328 0.015 0.000 1.059 234 H CA 0.790 56.848 56.048 0.017 0.000 1.363 234 H CB 0.384 30.154 29.762 0.014 0.000 1.410 234 H HN 0.317 nan 8.280 nan 0.000 0.528 235 D N 1.175 121.654 120.400 0.131 0.000 2.352 235 D HA -0.019 4.621 4.640 0.000 0.000 0.245 235 D C 1.175 177.506 176.300 0.051 0.000 1.224 235 D CA 0.060 54.106 54.000 0.077 0.000 0.879 235 D CB 0.817 41.650 40.800 0.055 0.000 1.057 235 D HN 0.212 nan 8.370 nan 0.000 0.491 236 S N 3.774 119.505 115.700 0.052 0.000 2.399 236 S HA -0.196 4.274 4.470 0.000 0.000 0.231 236 S C 1.447 176.067 174.600 0.033 0.000 1.022 236 S CA 0.597 58.822 58.200 0.042 0.000 0.983 236 S CB -0.056 63.174 63.200 0.050 0.000 0.803 236 S HN 0.394 nan 8.310 nan 0.000 0.480 237 N N 1.827 120.545 118.700 0.031 0.000 2.120 237 N HA 0.018 4.758 4.740 0.000 0.000 0.188 237 N C 1.869 177.378 175.510 -0.001 0.000 1.024 237 N CA 1.204 54.266 53.050 0.019 0.000 0.852 237 N CB -0.474 38.028 38.487 0.023 0.000 1.003 237 N HN 0.462 nan 8.380 nan 0.000 0.424 238 R N 0.497 120.999 120.500 0.003 0.000 2.070 238 R HA -0.016 4.324 4.340 0.000 0.000 0.233 238 R C 2.076 178.358 176.300 -0.029 0.000 1.137 238 R CA 1.313 57.407 56.100 -0.010 0.000 0.945 238 R CB -0.436 29.865 30.300 0.001 0.000 0.845 238 R HN 0.214 nan 8.270 nan 0.000 0.430 239 A N 1.345 124.151 122.820 -0.023 0.000 1.927 239 A HA -0.271 4.049 4.320 0.000 0.000 0.220 239 A C 1.978 179.522 177.584 -0.068 0.000 1.185 239 A CA 2.011 54.025 52.037 -0.038 0.000 0.639 239 A CB -0.368 18.619 19.000 -0.021 0.000 0.820 239 A HN 0.308 nan 8.150 nan 0.000 0.451 240 K N -1.152 119.208 120.400 -0.067 0.000 2.186 240 K HA -0.039 4.281 4.320 0.000 0.000 0.202 240 K C 1.577 178.016 176.600 -0.267 0.000 1.052 240 K CA 0.848 57.032 56.287 -0.172 0.000 0.965 240 K CB -0.120 32.325 32.500 -0.091 0.000 0.746 240 K HN 0.383 nan 8.250 nan 0.000 0.457 241 D N 1.378 121.690 120.400 -0.147 0.000 2.095 241 D HA -0.146 4.494 4.640 0.000 0.000 0.192 241 D C 1.787 178.019 176.300 -0.114 0.000 0.990 241 D CA 1.072 54.996 54.000 -0.126 0.000 0.836 241 D CB -0.257 40.507 40.800 -0.059 0.000 0.979 241 D HN 0.022 nan 8.370 nan 0.000 0.447 242 I N 0.360 120.888 120.570 -0.071 0.000 2.181 242 I HA -0.382 3.788 4.170 0.000 0.000 0.247 242 I C 2.676 178.772 176.117 -0.035 0.000 1.081 242 I CA 0.969 62.248 61.300 -0.036 0.000 1.340 242 I CB -0.068 37.904 38.000 -0.047 0.000 1.036 242 I HN 0.201 nan 8.210 nan 0.000 0.417 243 C N 1.178 120.414 119.300 -0.107 0.000 2.440 243 C HA -0.108 4.352 4.460 0.000 0.000 0.278 243 C C 2.957 177.899 174.990 -0.080 0.000 1.295 243 C CA 0.686 59.642 59.018 -0.104 0.000 1.738 243 C CB -1.094 26.550 27.740 -0.160 0.000 1.987 243 C HN 0.402 nan 8.230 nan 0.000 0.492 244 R N 0.635 121.001 120.500 -0.224 0.000 2.091 244 R HA -0.139 4.201 4.340 0.000 0.000 0.238 244 R C 2.001 178.269 176.300 -0.053 0.000 1.136 244 R CA 1.767 57.739 56.100 -0.214 0.000 0.959 244 R CB -0.717 29.411 30.300 -0.288 0.000 0.856 244 R HN 0.505 nan 8.270 nan 0.000 0.437 245 N N 0.844 119.551 118.700 0.012 0.000 2.120 245 N HA -0.168 4.572 4.740 0.000 0.000 0.188 245 N C 1.460 177.099 175.510 0.216 0.000 1.024 245 N CA 0.998 54.105 53.050 0.095 0.000 0.852 245 N CB -0.301 38.276 38.487 0.149 0.000 1.003 245 N HN 0.104 nan 8.380 nan 0.000 0.424 246 F N 1.327 121.319 119.950 0.070 0.000 2.087 246 F HA -0.134 4.393 4.527 0.000 0.000 0.299 246 F C 1.850 177.711 175.800 0.101 0.000 1.100 246 F CA 1.359 59.398 58.000 0.066 0.000 1.226 246 F CB -0.382 38.572 39.000 -0.077 0.000 0.983 246 F HN 0.052 nan 8.300 nan 0.000 0.479 247 L N -0.444 120.767 121.223 -0.020 0.000 2.376 247 L HA -0.032 4.308 4.340 0.000 0.000 0.219 247 L C 2.604 179.536 176.870 0.103 0.000 1.133 247 L CA 0.727 55.550 54.840 -0.028 0.000 0.816 247 L CB -1.332 40.750 42.059 0.037 0.000 0.933 247 L HN 0.355 nan 8.230 nan 0.000 0.449 248 G N -1.165 107.661 108.800 0.043 0.000 2.425 248 G HA2 -0.190 3.770 3.960 0.000 0.000 0.213 248 G HA3 -0.190 3.770 3.960 0.000 0.000 0.213 248 G C 1.362 176.302 174.900 0.066 0.000 1.201 248 G CA 0.144 45.263 45.100 0.032 0.000 0.799 248 G HN 0.268 nan 8.290 nan 0.000 0.534 249 H N -0.466 118.629 119.070 0.043 0.000 2.265 249 H HA -0.151 4.405 4.556 0.000 0.000 0.295 249 H C 2.212 177.552 175.328 0.020 0.000 1.084 249 H CA 1.738 57.812 56.048 0.043 0.000 1.261 249 H CB -0.665 29.124 29.762 0.044 0.000 1.360 249 H HN 0.560 nan 8.280 nan 0.000 0.487 250 W N 1.653 122.771 121.300 -0.304 0.000 2.317 250 W HA -0.331 4.329 4.660 0.000 0.000 0.318 250 W C 2.182 178.805 176.519 0.173 0.000 1.227 250 W CA 1.822 58.989 57.345 -0.296 0.000 1.269 250 W CB -1.292 27.830 29.460 -0.563 0.000 1.155 250 W HN 0.166 nan 8.180 nan 0.000 0.484 251 Y N 2.229 122.765 120.300 0.393 0.000 2.128 251 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 251 Y C 2.566 178.563 175.900 0.162 0.000 1.154 251 Y CA 2.873 61.192 58.100 0.364 0.000 1.149 251 Y CB -1.220 37.444 38.460 0.339 0.000 0.976 251 Y HN 0.147 nan 8.280 nan 0.000 0.505 252 D N -1.068 119.359 120.400 0.046 0.000 2.084 252 D HA -0.180 4.460 4.640 0.000 0.000 0.194 252 D C 2.118 178.346 176.300 -0.120 0.000 0.990 252 D CA 2.092 56.041 54.000 -0.084 0.000 0.826 252 D CB -0.244 40.569 40.800 0.022 0.000 0.971 252 D HN 0.316 nan 8.370 nan 0.000 0.453 253 S N -0.991 114.715 115.700 0.010 0.000 2.359 253 S HA -0.219 4.251 4.470 0.000 0.000 0.224 253 S C 1.740 176.227 174.600 -0.189 0.000 1.035 253 S CA 1.257 59.480 58.200 0.038 0.000 1.018 253 S CB -0.854 62.536 63.200 0.318 0.000 0.876 253 S HN 0.492 nan 8.310 nan 0.000 0.448 254 Y N 2.791 122.823 120.300 -0.447 0.000 2.151 254 Y HA -0.219 4.331 4.550 0.000 0.000 0.284 254 Y C 2.096 177.672 175.900 -0.541 0.000 1.166 254 Y CA 1.171 58.784 58.100 -0.812 0.000 1.163 254 Y CB -0.745 37.251 38.460 -0.774 0.000 0.974 254 Y HN 0.055 nan 8.280 nan 0.000 0.511 255 V N 0.903 120.388 119.914 -0.716 0.000 2.270 255 V HA -0.329 3.791 4.120 0.000 0.000 0.245 255 V C 2.055 177.830 176.094 -0.531 0.000 1.043 255 V CA 2.216 64.076 62.300 -0.734 0.000 1.014 255 V CB -0.987 30.480 31.823 -0.594 0.000 0.645 255 V HN 0.465 nan 8.190 nan 0.000 0.447 256 N N 0.806 119.282 118.700 -0.373 0.000 2.096 256 N HA -0.242 4.498 4.740 0.000 0.000 0.195 256 N C 1.639 176.977 175.510 -0.286 0.000 1.017 256 N CA 1.227 54.110 53.050 -0.278 0.000 0.870 256 N CB -0.358 38.028 38.487 -0.168 0.000 1.024 256 N HN 0.503 nan 8.380 nan 0.000 0.434 257 A N 0.483 123.114 122.820 -0.317 0.000 2.309 257 A HA -0.091 4.229 4.320 0.000 0.000 0.210 257 A C 0.689 178.213 177.584 -0.101 0.000 1.216 257 A CA 1.135 53.024 52.037 -0.246 0.000 0.731 257 A CB -0.635 18.096 19.000 -0.448 0.000 0.762 257 A HN 0.354 nan 8.150 nan 0.000 0.497 258 T N -2.228 112.173 114.554 -0.255 0.000 3.438 258 T HA 0.397 4.747 4.350 0.000 0.000 0.244 258 T C 0.430 174.662 174.700 -0.780 0.000 1.269 258 T CA -0.219 61.670 62.100 -0.352 0.000 1.371 258 T CB 0.822 69.567 68.868 -0.205 0.000 1.002 258 T HN 0.394 nan 8.240 nan 0.000 0.637 259 K N 2.517 122.732 120.400 -0.307 0.000 2.074 259 K HA 0.236 4.556 4.320 0.000 0.000 0.214 259 K C 1.154 177.794 176.600 0.067 0.000 1.029 259 K CA 0.024 56.213 56.287 -0.162 0.000 0.966 259 K CB -0.473 31.998 32.500 -0.048 0.000 0.945 259 K HN 0.568 nan 8.250 nan 0.000 0.453 260 I N 0.544 121.222 120.570 0.180 0.000 3.289 260 I HA -0.027 4.143 4.170 0.000 0.000 0.295 260 I C -0.740 175.613 176.117 0.394 0.000 1.170 260 I CA 0.720 62.143 61.300 0.206 0.000 1.643 260 I CB -0.525 37.538 38.000 0.106 0.000 1.567 260 I HN 0.209 nan 8.210 nan 0.000 0.760 261 F N 2.650 122.592 119.950 -0.014 0.000 2.856 261 F HA 0.310 4.837 4.527 0.000 0.000 0.338 261 F C 0.457 176.247 175.800 -0.017 0.000 1.100 261 F CA -0.577 57.413 58.000 -0.016 0.000 1.150 261 F CB 0.233 39.219 39.000 -0.023 0.000 1.101 261 F HN 0.392 nan 8.300 nan 0.000 0.548 262 D N 1.318 121.796 120.400 0.131 0.000 2.428 262 D HA 0.004 4.644 4.640 0.000 0.000 0.221 262 D C 0.557 176.872 176.300 0.025 0.000 1.123 262 D CA 0.035 54.073 54.000 0.063 0.000 0.869 262 D CB 0.885 41.715 40.800 0.050 0.000 1.032 262 D HN 0.122 nan 8.370 nan 0.000 0.506 263 D N 1.226 121.628 120.400 0.004 0.000 2.424 263 D HA -0.149 4.491 4.640 0.000 0.000 0.248 263 D C -0.153 176.140 176.300 -0.012 0.000 1.189 263 D CA 0.672 54.663 54.000 -0.015 0.000 1.021 263 D CB 0.174 40.958 40.800 -0.027 0.000 0.900 263 D HN 0.054 nan 8.370 nan 0.000 0.500 264 S N 0.797 116.494 115.700 -0.005 0.000 2.514 264 S HA 0.253 4.723 4.470 0.000 0.000 0.179 264 S C -1.053 173.544 174.600 -0.007 0.000 1.409 264 S CA -0.760 57.436 58.200 -0.007 0.000 1.138 264 S CB 0.201 63.396 63.200 -0.007 0.000 1.217 264 S HN 0.408 nan 8.310 nan 0.000 0.493 265 D N 1.038 121.434 120.400 -0.006 0.000 2.706 265 D HA 0.093 4.733 4.640 0.000 0.000 0.229 265 D C -1.195 175.106 176.300 0.001 0.000 1.145 265 D CA -0.521 53.479 54.000 -0.000 0.000 0.746 265 D CB 0.676 41.475 40.800 -0.002 0.000 2.093 265 D HN 0.286 nan 8.370 nan 0.000 0.473 266 Q N 2.599 122.408 119.800 0.015 0.000 2.337 266 Q HA 0.476 4.816 4.340 0.000 0.000 0.266 266 Q C -0.926 175.098 176.000 0.040 0.000 1.023 266 Q CA -0.682 55.133 55.803 0.019 0.000 0.829 266 Q CB 2.031 30.781 28.738 0.020 0.000 1.306 266 Q HN 0.484 nan 8.270 nan 0.000 0.449 267 T N 2.267 116.836 114.554 0.026 0.000 3.092 267 T HA 0.085 4.435 4.350 0.000 0.000 0.258 267 T C 1.194 175.919 174.700 0.041 0.000 1.031 267 T CA 0.157 62.281 62.100 0.039 0.000 0.925 267 T CB 0.071 68.955 68.868 0.026 0.000 1.036 267 T HN 0.726 nan 8.240 nan 0.000 0.544 268 K N 0.701 121.123 120.400 0.036 0.000 2.089 268 K HA -0.007 4.313 4.320 0.000 0.000 0.210 268 K C 0.824 177.459 176.600 0.059 0.000 1.048 268 K CA 1.465 57.772 56.287 0.034 0.000 0.926 268 K CB -0.238 32.277 32.500 0.024 0.000 0.714 268 K HN 0.483 nan 8.250 nan 0.000 0.448 269 G N -2.084 106.774 108.800 0.097 0.000 2.453 269 G HA2 0.099 4.059 3.960 0.000 0.000 0.665 269 G HA3 0.099 4.059 3.960 0.000 0.000 0.665 269 G C -0.794 174.242 174.900 0.226 0.000 1.411 269 G CA -0.093 45.081 45.100 0.124 0.000 0.889 269 G HN 0.318 nan 8.290 nan 0.000 0.651 270 Y N 0.649 120.970 120.300 0.035 0.000 2.782 270 Y HA 0.271 4.821 4.550 0.000 0.000 0.333 270 Y C -0.208 175.717 175.900 0.043 0.000 0.869 270 Y CA 2.226 60.346 58.100 0.032 0.000 0.892 270 Y CB -0.249 38.225 38.460 0.023 0.000 1.339 270 Y HN 1.793 nan 8.280 nan 0.000 0.532 288 T N -1.440 113.167 114.554 0.088 0.000 2.578 288 T HA -0.003 4.347 4.350 0.000 0.000 0.141 288 T C 0.004 174.779 174.700 0.126 0.000 2.194 288 T CA 0.663 62.863 62.100 0.167 0.000 1.034 288 T CB -0.838 68.133 68.868 0.172 0.000 2.535 288 T HN 1.230 nan 8.240 nan 0.000 0.268 289 N N -0.530 118.250 118.700 0.132 0.000 2.711 289 N HA 0.775 5.515 4.740 0.000 0.000 0.140 289 N C -0.057 175.483 175.510 0.050 0.000 1.711 289 N CA -0.554 52.533 53.050 0.062 0.000 1.234 289 N CB 1.026 39.532 38.487 0.030 0.000 0.931 289 N HN 0.816 nan 8.380 nan 0.000 0.489 290 R N -0.624 119.893 120.500 0.028 0.000 3.061 290 R HA 0.370 4.710 4.340 0.000 0.000 0.265 290 R C -1.554 174.723 176.300 -0.038 0.000 1.003 290 R CA -0.712 55.392 56.100 0.008 0.000 0.871 290 R CB 0.566 30.870 30.300 0.007 0.000 1.458 290 R HN 0.103 nan 8.270 nan 0.000 0.431 291 R N 1.415 121.896 120.500 -0.031 0.000 2.504 291 R HA -0.045 4.295 4.340 0.000 0.000 0.302 291 R C 0.363 176.625 176.300 -0.064 0.000 0.893 291 R CA 0.631 56.705 56.100 -0.044 0.000 1.138 291 R CB -0.135 30.198 30.300 0.055 0.000 0.880 291 R HN 0.429 nan 8.270 nan 0.000 0.415 292 I N 2.380 122.863 120.570 -0.145 0.000 4.312 292 I HA -0.102 4.068 4.170 0.000 0.000 0.324 292 I C 1.254 177.345 176.117 -0.045 0.000 1.298 292 I CA 0.422 61.652 61.300 -0.116 0.000 1.231 292 I CB -0.301 37.573 38.000 -0.211 0.000 1.152 292 I HN 0.471 nan 8.210 nan 0.000 0.421 293 D N 0.015 120.348 120.400 -0.112 0.000 2.350 293 D HA -0.222 4.418 4.640 0.000 0.000 0.216 293 D C 1.388 177.663 176.300 -0.041 0.000 0.968 293 D CA 1.177 55.105 54.000 -0.120 0.000 0.894 293 D CB -0.353 40.291 40.800 -0.262 0.000 0.909 293 D HN 0.283 nan 8.370 nan 0.000 0.520 294 Y N 0.634 121.000 120.300 0.111 0.000 2.467 294 Y HA 0.164 4.714 4.550 0.000 0.000 0.250 294 Y C 1.999 177.808 175.900 -0.152 0.000 1.155 294 Y CA -0.273 57.839 58.100 0.021 0.000 1.249 294 Y CB 0.251 38.678 38.460 -0.056 0.000 1.146 294 Y HN -0.012 nan 8.280 nan 0.000 0.524 295 S N -0.686 115.092 115.700 0.130 0.000 2.595 295 S HA -0.209 4.261 4.470 0.000 0.000 0.235 295 S C 1.512 176.173 174.600 0.102 0.000 0.974 295 S CA 0.739 58.996 58.200 0.096 0.000 0.942 295 S CB -1.261 62.027 63.200 0.147 0.000 0.766 295 S HN 0.642 nan 8.310 nan 0.000 0.536 296 Y N 0.336 120.685 120.300 0.082 0.000 2.546 296 Y HA 0.437 4.987 4.550 0.000 0.000 0.287 296 Y C 1.722 177.646 175.900 0.039 0.000 1.158 296 Y CA -0.108 58.011 58.100 0.032 0.000 1.307 296 Y CB -0.411 38.052 38.460 0.006 0.000 1.036 296 Y HN 0.230 nan 8.280 nan 0.000 0.532 297 E N 1.166 121.017 120.200 -0.582 0.000 2.371 297 E HA 0.029 4.379 4.350 0.000 0.000 0.194 297 E C 1.298 177.802 176.600 -0.160 0.000 1.012 297 E CA 0.981 57.116 56.400 -0.441 0.000 0.860 297 E CB 0.012 29.441 29.700 -0.450 0.000 0.811 297 E HN 0.821 nan 8.360 nan 0.000 0.502 298 I N -1.623 118.900 120.570 -0.078 0.000 3.941 298 I HA 0.267 4.437 4.170 0.000 0.000 0.335 298 I C 0.054 176.208 176.117 0.061 0.000 1.402 298 I CA -0.354 60.948 61.300 0.003 0.000 1.112 298 I CB 0.114 38.132 38.000 0.029 0.000 1.043 298 I HN -0.173 nan 8.210 nan 0.000 0.395 299 N N 1.873 120.590 118.700 0.027 0.000 2.469 299 N HA 0.384 5.124 4.740 0.000 0.000 0.286 299 N C -2.657 172.783 175.510 -0.116 0.000 1.275 299 N CA -1.497 51.547 53.050 -0.010 0.000 0.790 299 N CB 1.672 40.183 38.487 0.041 0.000 1.446 299 N HN -0.260 nan 8.380 nan 0.000 0.501 300 P HA 0.060 nan 4.420 nan 0.000 0.235 300 P C -0.658 176.585 177.300 -0.094 0.000 1.670 300 P CA 0.381 63.370 63.100 -0.184 0.000 1.017 300 P CB -0.329 31.246 31.700 -0.209 0.000 1.945 301 V N 1.018 120.911 119.914 -0.036 0.000 2.459 301 V HA 0.852 4.972 4.120 0.000 0.000 0.295 301 V C 0.748 176.862 176.094 0.033 0.000 1.029 301 V CA 0.199 62.502 62.300 0.004 0.000 0.874 301 V CB 1.264 33.130 31.823 0.072 0.000 0.985 301 V HN 0.662 nan 8.190 nan 0.000 0.438 302 G N 3.333 112.144 108.800 0.017 0.000 2.373 302 G HA2 0.093 4.053 3.960 0.000 0.000 0.634 302 G HA3 0.093 4.053 3.960 0.000 0.000 0.634 302 G C -0.128 174.778 174.900 0.010 0.000 1.267 302 G CA -0.277 44.838 45.100 0.025 0.000 1.008 302 G HN 1.285 nan 8.290 nan 0.000 0.497 303 T N -0.718 113.851 114.554 0.024 0.000 2.709 303 T HA 0.340 4.690 4.350 0.000 0.000 0.345 303 T C -0.897 173.809 174.700 0.011 0.000 1.086 303 T CA 0.647 62.763 62.100 0.027 0.000 1.084 303 T CB 0.656 69.568 68.868 0.072 0.000 1.000 303 T HN 0.346 nan 8.240 nan 0.000 0.549 304 P HA -0.097 nan 4.420 nan 0.000 0.216 304 P C 1.818 179.127 177.300 0.014 0.000 1.153 304 P CA 1.461 64.556 63.100 -0.008 0.000 0.848 304 P CB -0.130 31.572 31.700 0.003 0.000 0.787 305 E N 1.080 121.308 120.200 0.046 0.000 2.065 305 E HA -0.278 4.072 4.350 0.000 0.000 0.201 305 E C 1.622 178.234 176.600 0.020 0.000 1.016 305 E CA 1.507 57.931 56.400 0.041 0.000 0.818 305 E CB -1.105 28.618 29.700 0.038 0.000 0.749 305 E HN 0.317 nan 8.360 nan 0.000 0.453 306 E N 0.369 120.578 120.200 0.016 0.000 2.077 306 E HA -0.161 4.189 4.350 0.000 0.000 0.193 306 E C 2.447 179.039 176.600 -0.013 0.000 0.989 306 E CA 1.458 57.862 56.400 0.007 0.000 0.800 306 E CB -0.286 29.424 29.700 0.016 0.000 0.746 306 E HN 0.387 nan 8.360 nan 0.000 0.452 307 C N 1.126 120.414 119.300 -0.020 0.000 2.442 307 C HA -0.132 4.328 4.460 0.000 0.000 0.279 307 C C 2.663 177.619 174.990 -0.057 0.000 1.237 307 C CA 0.338 59.328 59.018 -0.046 0.000 1.722 307 C CB -0.877 26.845 27.740 -0.029 0.000 2.056 307 C HN 0.419 nan 8.230 nan 0.000 0.469 308 I N 1.644 122.188 120.570 -0.044 0.000 2.236 308 I HA -0.310 3.860 4.170 0.000 0.000 0.249 308 I C 2.689 178.806 176.117 0.000 0.000 1.102 308 I CA 2.117 63.405 61.300 -0.020 0.000 1.365 308 I CB -1.090 36.926 38.000 0.026 0.000 1.051 308 I HN 0.366 nan 8.210 nan 0.000 0.420 309 A N 1.027 123.846 122.820 -0.001 0.000 1.854 309 A HA -0.128 4.192 4.320 0.000 0.000 0.214 309 A C 2.355 179.940 177.584 0.001 0.000 1.192 309 A CA 0.855 52.895 52.037 0.006 0.000 0.611 309 A CB -0.646 18.357 19.000 0.006 0.000 0.832 309 A HN 0.282 nan 8.150 nan 0.000 0.442 310 I N 0.941 121.498 120.570 -0.022 0.000 2.236 310 I HA -0.254 3.916 4.170 0.000 0.000 0.249 310 I C 2.193 178.294 176.117 -0.025 0.000 1.102 310 I CA 1.546 62.827 61.300 -0.033 0.000 1.365 310 I CB -0.605 37.355 38.000 -0.067 0.000 1.051 310 I HN 0.312 nan 8.210 nan 0.000 0.420 311 I N -0.375 120.162 120.570 -0.054 0.000 2.133 311 I HA -0.260 3.910 4.170 0.000 0.000 0.238 311 I C 2.432 178.613 176.117 0.107 0.000 1.074 311 I CA 1.037 62.345 61.300 0.013 0.000 1.342 311 I CB -1.576 36.435 38.000 0.018 0.000 1.053 311 I HN 0.209 nan 8.210 nan 0.000 0.404 312 Q N 1.072 120.918 119.800 0.077 0.000 2.133 312 Q HA -0.292 4.048 4.340 0.000 0.000 0.208 312 Q C 2.137 178.182 176.000 0.074 0.000 0.991 312 Q CA 1.933 57.783 55.803 0.078 0.000 0.867 312 Q CB -0.600 28.173 28.738 0.058 0.000 0.911 312 Q HN 0.565 nan 8.270 nan 0.000 0.417 313 Q N -0.022 119.818 119.800 0.066 0.000 2.045 313 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 313 Q C 1.450 177.498 176.000 0.081 0.000 0.991 313 Q CA 1.877 57.718 55.803 0.064 0.000 0.851 313 Q CB 0.007 28.779 28.738 0.056 0.000 0.911 313 Q HN 0.413 nan 8.270 nan 0.000 0.418 314 D N -0.016 120.455 120.400 0.118 0.000 2.178 314 D HA -0.117 4.523 4.640 0.000 0.000 0.202 314 D C 1.970 178.326 176.300 0.093 0.000 0.974 314 D CA 0.972 55.045 54.000 0.122 0.000 0.841 314 D CB -0.017 40.903 40.800 0.200 0.000 0.953 314 D HN 0.373 nan 8.370 nan 0.000 0.478 315 I N 1.778 122.414 120.570 0.110 0.000 2.045 315 I HA -0.281 3.889 4.170 0.000 0.000 0.233 315 I C 1.872 178.021 176.117 0.053 0.000 1.048 315 I CA 1.236 62.587 61.300 0.086 0.000 1.313 315 I CB -0.388 37.670 38.000 0.097 0.000 1.043 315 I HN -0.147 nan 8.210 nan 0.000 0.393 316 D N 0.967 121.397 120.400 0.051 0.000 2.292 316 D HA -0.193 4.447 4.640 0.000 0.000 0.205 316 D C 1.795 178.107 176.300 0.021 0.000 0.994 316 D CA 1.526 55.547 54.000 0.035 0.000 0.897 316 D CB -0.158 40.663 40.800 0.035 0.000 0.907 316 D HN 0.458 nan 8.370 nan 0.000 0.467 317 A N -0.479 122.353 122.820 0.020 0.000 2.169 317 A HA 0.100 4.420 4.320 0.000 0.000 0.210 317 A C 1.952 179.523 177.584 -0.020 0.000 1.168 317 A CA 1.140 53.175 52.037 -0.004 0.000 0.813 317 A CB 0.216 19.216 19.000 0.000 0.000 0.861 317 A HN 0.295 nan 8.150 nan 0.000 0.481 318 T N -6.084 108.464 114.554 -0.010 0.000 2.954 318 T HA 0.440 4.790 4.350 0.000 0.000 0.252 318 T C 1.531 176.219 174.700 -0.021 0.000 0.983 318 T CA 1.026 63.106 62.100 -0.033 0.000 0.941 318 T CB 0.518 69.361 68.868 -0.041 0.000 1.141 318 T HN 1.475 nan 8.240 nan 0.000 0.500 319 G N 1.869 110.673 108.800 0.006 0.000 2.268 319 G HA2 -0.227 3.733 3.960 0.000 0.000 0.240 319 G HA3 -0.227 3.733 3.960 0.000 0.000 0.240 319 G C 0.110 175.032 174.900 0.037 0.000 1.010 319 G CA -0.112 45.001 45.100 0.021 0.000 0.618 319 G HN 0.626 nan 8.290 nan 0.000 0.516 320 I N 2.830 123.420 120.570 0.034 0.000 2.741 320 I HA 0.150 4.320 4.170 0.000 0.000 0.288 320 I C 0.866 177.018 176.117 0.058 0.000 1.192 320 I CA 0.999 62.336 61.300 0.061 0.000 1.426 320 I CB 0.656 38.683 38.000 0.046 0.000 1.367 320 I HN 0.375 nan 8.210 nan 0.000 0.563 321 D N 4.474 124.905 120.400 0.052 0.000 2.525 321 D HA 0.077 4.717 4.640 0.000 0.000 0.229 321 D C -0.209 176.073 176.300 -0.029 0.000 1.202 321 D CA -0.277 53.728 54.000 0.009 0.000 0.828 321 D CB -0.141 40.658 40.800 -0.002 0.000 1.008 321 D HN 0.271 nan 8.370 nan 0.000 0.493 322 N N 1.496 120.208 118.700 0.020 0.000 2.540 322 N HA 0.249 4.989 4.740 0.000 0.000 0.275 322 N C -1.157 174.397 175.510 0.074 0.000 1.053 322 N CA -0.664 52.400 53.050 0.024 0.000 0.876 322 N CB 1.036 39.575 38.487 0.086 0.000 1.284 322 N HN 0.140 nan 8.380 nan 0.000 0.518 323 I N 0.893 121.544 120.570 0.136 0.000 2.465 323 I HA 0.593 4.763 4.170 0.000 0.000 0.291 323 I C -0.592 175.758 176.117 0.388 0.000 1.014 323 I CA -0.981 60.487 61.300 0.280 0.000 1.093 323 I CB 0.593 38.896 38.000 0.506 0.000 1.267 323 I HN 0.413 nan 8.210 nan 0.000 0.431 324 C N 4.071 123.522 119.300 0.252 0.000 2.379 324 C HA 0.869 5.329 4.460 0.000 0.000 0.323 324 C C 0.379 175.503 174.990 0.223 0.000 1.262 324 C CA -0.613 58.569 59.018 0.274 0.000 1.581 324 C CB 0.166 27.957 27.740 0.085 0.000 2.221 324 C HN 0.924 nan 8.230 nan 0.000 0.497 325 C N 1.735 121.126 119.300 0.152 0.000 2.614 325 C HA 0.964 5.424 4.460 0.000 0.000 0.320 325 C C 0.679 175.469 174.990 -0.333 0.000 1.200 325 C CA -0.183 58.733 59.018 -0.170 0.000 1.700 325 C CB 1.438 28.866 27.740 -0.519 0.000 2.275 325 C HN 1.268 nan 8.230 nan 0.000 0.492 326 G N 0.270 108.726 108.800 -0.574 0.000 2.487 326 G HA2 0.627 4.587 3.960 0.000 0.000 0.314 326 G HA3 0.627 4.587 3.960 0.000 0.000 0.314 326 G C -0.521 173.940 174.900 -0.732 0.000 1.267 326 G CA -0.186 44.625 45.100 -0.481 0.000 0.937 326 G HN 0.649 nan 8.290 nan 0.000 0.481 327 F N 0.452 120.208 119.950 -0.323 0.000 2.664 327 F HA 0.202 4.729 4.527 0.000 0.000 0.303 327 F C 1.919 177.517 175.800 -0.336 0.000 1.092 327 F CA -0.289 57.513 58.000 -0.331 0.000 1.305 327 F CB 0.434 39.271 39.000 -0.272 0.000 1.054 327 F HN 0.515 nan 8.300 nan 0.000 0.565 328 E N 0.895 120.975 120.200 -0.200 0.000 2.331 328 E HA -0.186 4.164 4.350 0.000 0.000 0.199 328 E C 2.333 178.740 176.600 -0.322 0.000 1.008 328 E CA 0.825 57.120 56.400 -0.176 0.000 0.843 328 E CB -0.161 29.524 29.700 -0.026 0.000 0.761 328 E HN 0.441 nan 8.360 nan 0.000 0.507 329 A N 1.662 124.037 122.820 -0.742 0.000 1.978 329 A HA -0.224 4.096 4.320 0.000 0.000 0.220 329 A C 1.604 178.978 177.584 -0.350 0.000 1.170 329 A CA 1.588 53.040 52.037 -0.975 0.000 0.636 329 A CB -0.465 17.881 19.000 -1.091 0.000 0.810 329 A HN 0.203 nan 8.150 nan 0.000 0.448 330 N N -0.636 117.929 118.700 -0.224 0.000 2.571 330 N HA 0.245 4.985 4.740 0.000 0.000 0.189 330 N C 1.419 176.899 175.510 -0.049 0.000 1.154 330 N CA 1.010 54.000 53.050 -0.099 0.000 0.907 330 N CB -0.003 38.447 38.487 -0.060 0.000 0.977 330 N HN 0.592 nan 8.380 nan 0.000 0.449 331 G N 0.456 109.231 108.800 -0.042 0.000 5.186 331 G HA2 -0.436 3.524 3.960 0.000 0.000 0.291 331 G HA3 -0.436 3.524 3.960 0.000 0.000 0.291 331 G C 0.571 175.479 174.900 0.013 0.000 1.394 331 G CA 0.982 46.094 45.100 0.020 0.000 1.121 331 G HN 0.607 nan 8.290 nan 0.000 0.802 332 S N 0.830 116.531 115.700 0.002 0.000 2.576 332 S HA 0.301 4.771 4.470 0.000 0.000 0.272 332 S C 1.331 175.925 174.600 -0.010 0.000 1.352 332 S CA 1.113 59.312 58.200 -0.002 0.000 1.021 332 S CB 1.475 64.672 63.200 -0.004 0.000 0.887 332 S HN 0.653 nan 8.310 nan 0.000 0.542 333 E N 1.797 121.991 120.200 -0.011 0.000 2.072 333 E HA -0.116 4.234 4.350 0.000 0.000 0.191 333 E C 2.351 178.934 176.600 -0.028 0.000 0.985 333 E CA 1.437 57.825 56.400 -0.018 0.000 0.801 333 E CB -0.479 29.213 29.700 -0.014 0.000 0.750 333 E HN 0.902 nan 8.360 nan 0.000 0.452 334 E N 1.275 121.462 120.200 -0.022 0.000 2.028 334 E HA -0.244 4.106 4.350 0.000 0.000 0.191 334 E C 1.689 178.270 176.600 -0.031 0.000 0.988 334 E CA 1.574 57.960 56.400 -0.024 0.000 0.799 334 E CB -0.805 28.886 29.700 -0.015 0.000 0.755 334 E HN 0.489 nan 8.360 nan 0.000 0.447 335 E N 0.040 120.224 120.200 -0.025 0.000 2.110 335 E HA -0.063 4.287 4.350 0.000 0.000 0.193 335 E C 2.215 178.791 176.600 -0.040 0.000 0.988 335 E CA 1.149 57.533 56.400 -0.027 0.000 0.804 335 E CB -0.291 29.396 29.700 -0.020 0.000 0.745 335 E HN 0.598 nan 8.360 nan 0.000 0.458 336 I N 1.152 121.695 120.570 -0.046 0.000 2.335 336 I HA -0.261 3.909 4.170 0.000 0.000 0.251 336 I C 2.121 178.156 176.117 -0.137 0.000 1.129 336 I CA 0.735 61.997 61.300 -0.063 0.000 1.402 336 I CB -0.257 37.713 38.000 -0.051 0.000 1.069 336 I HN 0.166 nan 8.210 nan 0.000 0.424 337 I N 0.802 121.304 120.570 -0.113 0.000 2.235 337 I HA -0.183 3.987 4.170 0.000 0.000 0.241 337 I C 2.942 178.990 176.117 -0.115 0.000 1.085 337 I CA 1.393 62.614 61.300 -0.131 0.000 1.378 337 I CB -1.442 36.509 38.000 -0.082 0.000 1.076 337 I HN 0.149 nan 8.210 nan 0.000 0.415 338 A N 1.591 124.369 122.820 -0.069 0.000 1.884 338 A HA -0.286 4.034 4.320 0.000 0.000 0.219 338 A C 2.477 180.031 177.584 -0.050 0.000 1.197 338 A CA 2.879 54.888 52.037 -0.047 0.000 0.637 338 A CB -1.130 17.852 19.000 -0.029 0.000 0.827 338 A HN 0.558 nan 8.150 nan 0.000 0.450 339 S N -0.339 115.333 115.700 -0.048 0.000 2.595 339 S HA -0.063 4.407 4.470 0.000 0.000 0.235 339 S C 1.611 176.190 174.600 -0.035 0.000 0.974 339 S CA 1.451 59.651 58.200 0.002 0.000 0.942 339 S CB -0.692 62.542 63.200 0.057 0.000 0.766 339 S HN 0.647 nan 8.310 nan 0.000 0.536 340 M N -1.005 118.458 119.600 -0.229 0.000 2.491 340 M HA 0.378 4.858 4.480 0.000 0.000 0.259 340 M C 1.884 178.149 176.300 -0.058 0.000 1.163 340 M CA 0.086 55.155 55.300 -0.384 0.000 1.109 340 M CB -0.139 31.980 32.600 -0.802 0.000 1.353 340 M HN 0.047 nan 8.290 nan 0.000 0.500 341 K N 1.474 121.841 120.400 -0.055 0.000 2.076 341 K HA 0.120 4.440 4.320 0.000 0.000 0.204 341 K C 2.026 178.617 176.600 -0.016 0.000 1.051 341 K CA 0.874 57.140 56.287 -0.034 0.000 0.949 341 K CB -0.056 32.421 32.500 -0.039 0.000 0.726 341 K HN 0.287 nan 8.250 nan 0.000 0.443 342 L N 0.398 121.621 121.223 0.001 0.000 2.042 342 L HA -0.215 4.125 4.340 0.000 0.000 0.210 342 L C 2.353 179.215 176.870 -0.013 0.000 1.076 342 L CA 1.391 56.224 54.840 -0.012 0.000 0.749 342 L CB -0.216 41.833 42.059 -0.016 0.000 0.893 342 L HN 0.126 nan 8.230 nan 0.000 0.432 343 F N 0.065 119.948 119.950 -0.111 0.000 2.206 343 F HA -0.224 4.303 4.527 0.000 0.000 0.298 343 F C 2.635 178.287 175.800 -0.246 0.000 1.090 343 F CA 1.614 59.539 58.000 -0.124 0.000 1.323 343 F CB -0.200 38.819 39.000 0.032 0.000 1.028 343 F HN 0.120 nan 8.300 nan 0.000 0.492 344 Q N -0.085 119.731 119.800 0.026 0.000 2.119 344 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 344 Q C 1.902 177.747 176.000 -0.257 0.000 0.972 344 Q CA 2.022 57.731 55.803 -0.158 0.000 0.847 344 Q CB -0.049 28.601 28.738 -0.148 0.000 0.903 344 Q HN 0.505 nan 8.270 nan 0.000 0.433 345 S N 0.249 115.821 115.700 -0.214 0.000 2.441 345 S HA -0.008 4.462 4.470 0.000 0.000 0.224 345 S C 0.746 175.124 174.600 -0.369 0.000 1.043 345 S CA 0.857 58.925 58.200 -0.220 0.000 0.948 345 S CB 0.072 63.208 63.200 -0.106 0.000 0.810 345 S HN 0.396 nan 8.310 nan 0.000 0.504 346 D N 0.599 120.778 120.400 -0.370 0.000 2.389 346 D HA 0.235 4.875 4.640 0.000 0.000 0.206 346 D C 1.373 177.261 176.300 -0.686 0.000 1.055 346 D CA 0.160 53.893 54.000 -0.446 0.000 0.856 346 D CB 0.406 41.150 40.800 -0.093 0.000 0.957 346 D HN 0.281 nan 8.370 nan 0.000 0.509 347 V N -0.324 119.114 119.914 -0.793 0.000 2.996 347 V HA 0.064 4.184 4.120 0.000 0.000 0.235 347 V C 2.081 177.695 176.094 -0.800 0.000 1.205 347 V CA 0.192 61.996 62.300 -0.826 0.000 1.225 347 V CB -0.153 30.960 31.823 -1.184 0.000 0.995 347 V HN 0.052 nan 8.190 nan 0.000 0.484 348 M N 0.728 119.787 119.600 -0.901 0.000 2.151 348 M HA -0.193 4.287 4.480 0.000 0.000 0.256 348 M C -0.190 175.937 176.300 -0.288 0.000 1.072 348 M CA 2.922 57.876 55.300 -0.576 0.000 1.090 348 M CB -1.168 31.133 32.600 -0.499 0.000 1.294 348 M HN 0.284 nan 8.290 nan 0.000 0.415 349 P HA -0.182 nan 4.420 nan 0.000 0.214 349 P C 0.781 178.096 177.300 0.024 0.000 1.163 349 P CA 1.736 64.727 63.100 -0.182 0.000 0.889 349 P CB -0.702 30.851 31.700 -0.245 0.000 0.790 350 Y N -1.078 119.191 120.300 -0.053 0.000 2.751 350 Y HA 0.118 4.668 4.550 0.000 0.000 0.310 350 Y C 1.278 177.174 175.900 -0.007 0.000 1.176 350 Y CA -0.718 57.361 58.100 -0.035 0.000 1.360 350 Y CB -2.048 36.380 38.460 -0.054 0.000 0.999 350 Y HN -0.073 nan 8.280 nan 0.000 0.532 351 L N 0.928 122.228 121.223 0.129 0.000 2.375 351 L HA 0.454 4.794 4.340 0.000 0.000 0.268 351 L C -0.194 176.745 176.870 0.113 0.000 1.058 351 L CA -0.584 54.334 54.840 0.129 0.000 0.803 351 L CB 1.485 43.647 42.059 0.171 0.000 1.212 351 L HN -0.020 nan 8.230 nan 0.000 0.451 352 K N 0.789 121.245 120.400 0.093 0.000 2.498 352 K HA 0.482 4.802 4.320 0.000 0.000 0.254 352 K C -1.116 175.520 176.600 0.059 0.000 0.933 352 K CA -1.034 55.296 56.287 0.071 0.000 0.806 352 K CB 2.028 34.564 32.500 0.060 0.000 1.301 352 K HN 0.308 nan 8.250 nan 0.000 0.432 353 E N 1.552 121.779 120.200 0.046 0.000 2.504 353 E HA -0.094 4.256 4.350 0.000 0.000 0.266 353 E C -0.184 176.438 176.600 0.038 0.000 1.239 353 E CA 0.434 56.856 56.400 0.037 0.000 1.064 353 E CB 0.435 30.152 29.700 0.029 0.000 0.996 353 E HN 0.230 nan 8.360 nan 0.000 0.479 354 K N 1.991 122.411 120.400 0.034 0.000 2.237 354 K HA -0.052 4.268 4.320 0.000 0.000 0.270 354 K C 0.214 176.829 176.600 0.026 0.000 1.015 354 K CA -0.106 56.200 56.287 0.031 0.000 0.949 354 K CB 0.727 33.245 32.500 0.029 0.000 0.976 354 K HN 0.647 nan 8.250 nan 0.000 0.472 355 Q N 0.000 119.814 119.800 0.024 0.000 2.315 355 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 355 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 355 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 355 Q HN 0.000 nan 8.270 nan 0.000 0.481