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 2icq_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAVKAARYGK DNVRVYKVHK DEKTGVQTVY EMTVCVLLEG EIETSYTKAD DATA SEQUENCE NSVIVATDSI KNTIYITAKQ NPVTPPELFG SILGTHFIEK YNHIHAAHVN DATA SEQUENCE IVCHRWTRMD IDGKPHPHSF IRDSEEKRNV QVDVVEGKGI DIKSSLSGLT DATA SEQUENCE VLKSTNSQFW GFLRDEYTTL KETWDRILST DVDATWQWKN FSGLQEVRSH DATA SEQUENCE VPKFDATWAT AREVTLKTFA EDNSASVQAT MYKMAEQILA RQQLIETVEY DATA SEQUENCE SLPNKHYFEI DLSWHKGLQN TGKNAEVFAP QSDPNGLIKC TVGRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.592 174.600 -0.013 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 2 A N 0.960 123.767 122.820 -0.021 0.000 2.539 2 A HA 0.807 5.127 4.320 -0.000 0.000 0.296 2 A C -0.834 176.721 177.584 -0.048 0.000 1.073 2 A CA -0.834 51.187 52.037 -0.026 0.000 0.700 2 A CB 1.657 20.644 19.000 -0.021 0.000 1.296 2 A HN 1.475 nan 8.150 nan 0.000 0.405 3 V N 3.080 122.956 119.914 -0.062 0.000 2.439 3 V HA 0.092 4.212 4.120 -0.000 0.000 0.271 3 V C 1.067 177.106 176.094 -0.091 0.000 1.040 3 V CA 0.369 62.600 62.300 -0.115 0.000 1.002 3 V CB 0.554 32.276 31.823 -0.168 0.000 1.000 3 V HN 0.989 nan 8.190 nan 0.000 0.477 4 K N 3.379 123.723 120.400 -0.094 0.000 2.242 4 K HA 0.412 4.732 4.320 -0.000 0.000 0.200 4 K C 0.535 177.090 176.600 -0.074 0.000 1.050 4 K CA 0.942 57.188 56.287 -0.069 0.000 0.981 4 K CB 0.598 33.063 32.500 -0.058 0.000 0.795 4 K HN 0.742 nan 8.250 nan 0.000 0.477 5 A N 0.548 123.304 122.820 -0.107 0.000 2.589 5 A HA 0.725 5.045 4.320 -0.000 0.000 0.296 5 A C -1.815 175.674 177.584 -0.158 0.000 1.062 5 A CA -0.571 51.407 52.037 -0.099 0.000 0.686 5 A CB 1.870 20.825 19.000 -0.075 0.000 1.282 5 A HN 0.075 nan 8.150 nan 0.000 0.404 6 A N 1.612 124.359 122.820 -0.121 0.000 2.517 6 A HA 0.901 5.221 4.320 -0.000 0.000 0.297 6 A C -0.636 176.966 177.584 0.030 0.000 1.050 6 A CA -0.366 51.588 52.037 -0.139 0.000 0.694 6 A CB 1.260 20.065 19.000 -0.325 0.000 1.277 6 A HN 1.842 nan 8.150 nan 0.000 0.400 7 R N 0.526 121.086 120.500 0.101 0.000 2.680 7 R HA 0.830 5.170 4.340 -0.000 0.000 0.269 7 R C -1.486 174.951 176.300 0.228 0.000 1.026 7 R CA -0.789 55.390 56.100 0.132 0.000 0.889 7 R CB 1.351 31.654 30.300 0.005 0.000 1.241 7 R HN 1.486 nan 8.270 nan 0.000 0.463 8 Y N -1.031 119.268 120.300 -0.001 0.000 2.624 8 Y HA 0.849 5.398 4.550 -0.000 0.000 0.334 8 Y C -0.583 175.271 175.900 -0.078 0.000 1.155 8 Y CA -0.220 57.871 58.100 -0.015 0.000 1.046 8 Y CB 1.396 39.858 38.460 0.004 0.000 1.316 8 Y HN 1.094 nan 8.280 nan 0.000 0.457 9 G N 1.742 110.328 108.800 -0.357 0.000 2.512 9 G HA2 0.405 4.365 3.960 -0.000 0.000 0.181 9 G HA3 0.405 4.365 3.960 -0.000 0.000 0.181 9 G C -2.100 172.690 174.900 -0.183 0.000 1.173 9 G CA -0.962 43.861 45.100 -0.461 0.000 0.988 9 G HN 0.619 nan 8.290 nan 0.000 0.485 10 K N 0.481 120.776 120.400 -0.175 0.000 2.397 10 K HA 0.656 4.976 4.320 -0.000 0.000 0.253 10 K C -1.687 174.869 176.600 -0.073 0.000 0.932 10 K CA -0.661 55.569 56.287 -0.095 0.000 0.795 10 K CB 1.982 34.424 32.500 -0.097 0.000 1.159 10 K HN 0.513 nan 8.250 nan 0.000 0.424 11 D N 1.557 121.936 120.400 -0.036 0.000 2.374 11 D HA 0.421 5.061 4.640 -0.000 0.000 0.239 11 D C -0.585 175.714 176.300 -0.001 0.000 0.991 11 D CA 0.118 54.108 54.000 -0.017 0.000 0.960 11 D CB 0.830 41.627 40.800 -0.005 0.000 1.284 11 D HN 0.636 nan 8.370 nan 0.000 0.512 12 N N 0.532 119.241 118.700 0.014 0.000 2.754 12 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 12 N C -0.839 174.699 175.510 0.047 0.000 1.093 12 N CA 0.354 53.425 53.050 0.035 0.000 0.699 12 N CB -1.362 37.144 38.487 0.032 0.000 1.016 12 N HN 0.142 nan 8.380 nan 0.000 0.552 13 V N 1.500 121.438 119.914 0.039 0.000 2.372 13 V HA 0.131 4.251 4.120 -0.000 0.000 0.261 13 V C 1.183 177.347 176.094 0.117 0.000 1.055 13 V CA -0.195 62.138 62.300 0.054 0.000 0.930 13 V CB 0.536 32.344 31.823 -0.026 0.000 1.031 13 V HN 0.073 nan 8.190 nan 0.000 0.479 14 R N 3.626 124.219 120.500 0.155 0.000 2.340 14 R HA 0.648 4.988 4.340 -0.000 0.000 0.300 14 R C -0.988 175.458 176.300 0.243 0.000 1.069 14 R CA -0.374 55.833 56.100 0.178 0.000 0.984 14 R CB 1.455 31.835 30.300 0.133 0.000 1.003 14 R HN 0.507 nan 8.270 nan 0.000 0.459 15 V N 3.674 123.732 119.914 0.239 0.000 2.686 15 V HA 0.276 4.396 4.120 -0.000 0.000 0.306 15 V C -1.294 174.954 176.094 0.257 0.000 1.065 15 V CA -1.027 61.426 62.300 0.256 0.000 0.894 15 V CB 1.634 33.589 31.823 0.220 0.000 1.004 15 V HN 0.678 nan 8.190 nan 0.000 0.424 16 Y N 3.827 124.174 120.300 0.078 0.000 2.446 16 Y HA 0.778 5.328 4.550 -0.000 0.000 0.345 16 Y C -0.482 175.434 175.900 0.027 0.000 0.984 16 Y CA -0.832 57.305 58.100 0.062 0.000 1.058 16 Y CB 1.853 40.331 38.460 0.030 0.000 1.220 16 Y HN 0.663 nan 8.280 nan 0.000 0.455 17 K N 5.048 125.219 120.400 -0.381 0.000 2.464 17 K HA 0.686 5.006 4.320 -0.000 0.000 0.253 17 K C -2.309 173.980 176.600 -0.519 0.000 0.933 17 K CA -0.945 55.170 56.287 -0.287 0.000 0.801 17 K CB 2.283 34.709 32.500 -0.123 0.000 1.271 17 K HN 0.616 nan 8.250 nan 0.000 0.430 18 V N 4.111 123.852 119.914 -0.290 0.000 2.555 18 V HA 0.405 4.525 4.120 -0.000 0.000 0.302 18 V C -1.183 174.925 176.094 0.023 0.000 1.038 18 V CA -0.437 61.746 62.300 -0.195 0.000 0.887 18 V CB 1.547 33.326 31.823 -0.073 0.000 0.991 18 V HN 0.895 nan 8.190 nan 0.000 0.434 19 H N 6.122 125.183 119.070 -0.015 0.000 2.466 19 H HA 0.526 5.082 4.556 -0.000 0.000 0.338 19 H C -1.083 174.262 175.328 0.028 0.000 1.091 19 H CA -0.784 55.284 56.048 0.034 0.000 1.207 19 H CB 1.602 31.424 29.762 0.101 0.000 1.466 19 H HN 0.647 nan 8.280 nan 0.000 0.493 20 K N 4.193 124.278 120.400 -0.525 0.000 2.394 20 K HA 0.097 4.416 4.320 -0.000 0.000 0.260 20 K C -0.747 175.560 176.600 -0.488 0.000 0.967 20 K CA -0.855 55.227 56.287 -0.342 0.000 0.855 20 K CB 1.727 34.129 32.500 -0.163 0.000 1.101 20 K HN 0.520 nan 8.250 nan 0.000 0.433 21 D N 3.333 123.557 120.400 -0.294 0.000 2.336 21 D HA 0.003 4.643 4.640 -0.000 0.000 0.249 21 D C 0.296 176.555 176.300 -0.069 0.000 1.213 21 D CA 0.317 54.243 54.000 -0.123 0.000 0.870 21 D CB 0.927 41.753 40.800 0.044 0.000 1.076 21 D HN 0.518 nan 8.370 nan 0.000 0.483 22 E N 2.441 122.604 120.200 -0.062 0.000 2.208 22 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 22 E C 1.383 177.973 176.600 -0.016 0.000 0.988 22 E CA 0.875 57.252 56.400 -0.038 0.000 0.828 22 E CB 0.424 30.104 29.700 -0.035 0.000 0.763 22 E HN 0.442 nan 8.360 nan 0.000 0.478 23 K N 0.015 120.412 120.400 -0.005 0.000 2.025 23 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 23 K C 2.244 178.845 176.600 0.002 0.000 1.049 23 K CA 1.827 58.115 56.287 0.002 0.000 0.933 23 K CB -0.311 32.196 32.500 0.011 0.000 0.714 23 K HN 0.119 nan 8.250 nan 0.000 0.438 24 T N -3.661 110.897 114.554 0.006 0.000 3.014 24 T HA 0.264 4.614 4.350 -0.000 0.000 0.250 24 T C 1.583 176.282 174.700 -0.002 0.000 1.060 24 T CA 0.268 62.370 62.100 0.004 0.000 1.040 24 T CB 0.446 69.323 68.868 0.015 0.000 0.971 24 T HN 0.352 nan 8.240 nan 0.000 0.497 25 G N 1.083 109.882 108.800 -0.001 0.000 2.184 25 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.264 25 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.264 25 G C 0.120 175.034 174.900 0.025 0.000 0.975 25 G CA 0.085 45.188 45.100 0.006 0.000 0.642 25 G HN 0.723 nan 8.290 nan 0.000 0.536 26 V N 1.605 121.534 119.914 0.025 0.000 2.572 26 V HA 0.377 4.497 4.120 -0.000 0.000 0.291 26 V C 0.653 176.800 176.094 0.089 0.000 1.039 26 V CA 0.289 62.619 62.300 0.050 0.000 1.055 26 V CB 1.418 33.272 31.823 0.051 0.000 0.969 26 V HN 0.477 nan 8.190 nan 0.000 0.482 27 Q N 2.591 122.481 119.800 0.149 0.000 2.306 27 Q HA 0.618 4.958 4.340 -0.000 0.000 0.265 27 Q C -0.830 175.344 176.000 0.289 0.000 1.022 27 Q CA -0.614 55.299 55.803 0.184 0.000 0.853 27 Q CB 2.397 31.255 28.738 0.201 0.000 1.327 27 Q HN 0.738 nan 8.270 nan 0.000 0.449 28 T N 1.031 115.679 114.554 0.157 0.000 2.881 28 T HA 0.494 4.844 4.350 -0.000 0.000 0.290 28 T C -0.564 173.864 174.700 -0.454 0.000 1.000 28 T CA -0.685 61.391 62.100 -0.042 0.000 0.978 28 T CB 1.416 70.264 68.868 -0.032 0.000 0.997 28 T HN 0.467 nan 8.240 nan 0.000 0.443 29 V N 0.930 120.293 119.914 -0.919 0.000 2.815 29 V HA 0.861 4.981 4.120 -0.000 0.000 0.314 29 V C -1.788 173.665 176.094 -1.069 0.000 1.064 29 V CA -0.993 60.704 62.300 -1.006 0.000 0.952 29 V CB 1.339 32.504 31.823 -1.098 0.000 1.020 29 V HN 0.828 nan 8.190 nan 0.000 0.439 30 Y N 0.917 120.969 120.300 -0.413 0.000 2.406 30 Y HA 0.755 5.305 4.550 -0.000 0.000 0.340 30 Y C -0.082 175.759 175.900 -0.097 0.000 0.975 30 Y CA -0.551 57.432 58.100 -0.195 0.000 1.056 30 Y CB 2.138 40.460 38.460 -0.231 0.000 1.210 30 Y HN 0.896 nan 8.280 nan 0.000 0.448 31 E N 4.940 125.290 120.200 0.249 0.000 2.292 31 E HA 0.746 5.096 4.350 -0.000 0.000 0.272 31 E C -1.383 175.388 176.600 0.285 0.000 0.881 31 E CA -0.872 55.722 56.400 0.323 0.000 0.754 31 E CB 1.577 31.604 29.700 0.545 0.000 1.201 31 E HN 0.734 nan 8.360 nan 0.000 0.425 32 M N 0.577 120.337 119.600 0.266 0.000 2.618 32 M HA 0.600 5.080 4.480 -0.000 0.000 0.281 32 M C -1.248 175.189 176.300 0.229 0.000 1.267 32 M CA -0.874 54.521 55.300 0.158 0.000 0.845 32 M CB 2.334 34.953 32.600 0.032 0.000 1.732 32 M HN 0.206 nan 8.290 nan 0.000 0.461 33 T N 1.465 116.107 114.554 0.147 0.000 2.824 33 T HA 0.695 5.045 4.350 -0.000 0.000 0.282 33 T C -0.842 173.896 174.700 0.064 0.000 0.993 33 T CA -0.557 61.637 62.100 0.156 0.000 0.967 33 T CB 1.941 70.939 68.868 0.217 0.000 0.960 33 T HN 0.510 nan 8.240 nan 0.000 0.441 34 V N 2.007 121.958 119.914 0.061 0.000 2.680 34 V HA 0.656 4.776 4.120 -0.000 0.000 0.309 34 V C -0.313 175.776 176.094 -0.008 0.000 1.052 34 V CA -0.879 61.437 62.300 0.027 0.000 0.908 34 V CB 1.890 33.752 31.823 0.066 0.000 1.001 34 V HN 1.082 nan 8.190 nan 0.000 0.431 35 C N 4.864 124.138 119.300 -0.043 0.000 2.441 35 C HA 0.875 5.335 4.460 -0.000 0.000 0.318 35 C C -0.743 174.183 174.990 -0.106 0.000 1.222 35 C CA -0.136 58.847 59.018 -0.058 0.000 1.474 35 C CB 0.847 28.569 27.740 -0.029 0.000 2.125 35 C HN 0.739 nan 8.230 nan 0.000 0.479 36 V N 7.165 126.995 119.914 -0.140 0.000 2.531 36 V HA 0.534 4.654 4.120 -0.000 0.000 0.301 36 V C -0.497 175.440 176.094 -0.262 0.000 1.034 36 V CA -0.322 61.847 62.300 -0.218 0.000 0.865 36 V CB 1.621 33.271 31.823 -0.289 0.000 0.995 36 V HN 0.811 nan 8.190 nan 0.000 0.424 37 L N 5.684 126.788 121.223 -0.199 0.000 2.365 37 L HA 0.665 5.005 4.340 -0.000 0.000 0.273 37 L C -0.806 175.892 176.870 -0.287 0.000 1.000 37 L CA -0.556 54.139 54.840 -0.241 0.000 0.819 37 L CB 2.099 44.112 42.059 -0.077 0.000 1.284 37 L HN 0.399 nan 8.230 nan 0.000 0.418 38 L N 2.044 123.009 121.223 -0.429 0.000 2.330 38 L HA 0.614 4.954 4.340 -0.000 0.000 0.271 38 L C -0.462 176.332 176.870 -0.128 0.000 1.013 38 L CA -0.678 53.963 54.840 -0.332 0.000 0.816 38 L CB 2.116 43.879 42.059 -0.492 0.000 1.287 38 L HN 0.595 nan 8.230 nan 0.000 0.435 39 E N 0.083 120.250 120.200 -0.055 0.000 2.343 39 E HA 0.781 5.131 4.350 -0.000 0.000 0.270 39 E C -0.452 176.155 176.600 0.012 0.000 0.895 39 E CA -0.647 55.768 56.400 0.024 0.000 0.767 39 E CB 2.881 32.598 29.700 0.028 0.000 1.248 39 E HN 0.780 nan 8.360 nan 0.000 0.440 40 G N 0.895 109.728 108.800 0.055 0.000 2.452 40 G HA2 0.004 3.964 3.960 -0.000 0.000 0.224 40 G HA3 0.004 3.964 3.960 -0.000 0.000 0.224 40 G C -1.305 173.670 174.900 0.124 0.000 1.208 40 G CA -0.857 44.268 45.100 0.041 0.000 0.946 40 G HN 0.421 nan 8.290 nan 0.000 0.481 41 E N 1.278 121.558 120.200 0.133 0.000 1.979 41 E HA 0.310 4.660 4.350 -0.000 0.000 0.285 41 E C 0.836 177.552 176.600 0.194 0.000 1.188 41 E CA 0.002 56.512 56.400 0.184 0.000 1.214 41 E CB -0.188 29.642 29.700 0.216 0.000 1.210 41 E HN 0.487 nan 8.360 nan 0.000 0.477 42 I N -2.271 118.401 120.570 0.170 0.000 4.147 42 I HA 0.192 4.362 4.170 -0.000 0.000 0.329 42 I C 0.743 176.979 176.117 0.199 0.000 1.424 42 I CA -0.304 61.096 61.300 0.166 0.000 1.127 42 I CB 0.449 38.549 38.000 0.167 0.000 1.128 42 I HN -0.049 nan 8.210 nan 0.000 0.417 43 E N 2.169 122.473 120.200 0.173 0.000 2.130 43 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 43 E C 2.207 178.921 176.600 0.190 0.000 0.998 43 E CA 2.503 59.012 56.400 0.182 0.000 0.806 43 E CB -0.661 29.084 29.700 0.076 0.000 0.738 43 E HN 0.717 nan 8.360 nan 0.000 0.459 44 T N -1.537 113.078 114.554 0.101 0.000 3.007 44 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 44 T C 1.927 176.634 174.700 0.012 0.000 1.107 44 T CA 1.117 63.247 62.100 0.051 0.000 1.118 44 T CB -0.432 68.447 68.868 0.018 0.000 0.889 44 T HN 0.238 nan 8.240 nan 0.000 0.506 45 S N 0.382 116.066 115.700 -0.028 0.000 2.423 45 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 45 S C 1.727 176.187 174.600 -0.233 0.000 1.014 45 S CA 0.361 58.449 58.200 -0.186 0.000 0.965 45 S CB -0.862 62.128 63.200 -0.351 0.000 0.785 45 S HN 0.635 nan 8.310 nan 0.000 0.495 46 Y N 2.635 122.895 120.300 -0.067 0.000 2.269 46 Y HA 0.049 4.599 4.550 -0.000 0.000 0.294 46 Y C 3.274 179.151 175.900 -0.038 0.000 1.120 46 Y CA 1.316 59.385 58.100 -0.053 0.000 1.159 46 Y CB -0.757 37.677 38.460 -0.042 0.000 1.024 46 Y HN 0.530 nan 8.280 nan 0.000 0.532 47 T N -3.358 111.279 114.554 0.139 0.000 3.051 47 T HA 0.086 4.436 4.350 -0.000 0.000 0.255 47 T C 1.234 175.953 174.700 0.032 0.000 1.085 47 T CA 0.522 62.666 62.100 0.073 0.000 1.109 47 T CB 0.139 69.042 68.868 0.059 0.000 0.921 47 T HN -0.036 nan 8.240 nan 0.000 0.488 48 K N 0.707 121.116 120.400 0.015 0.000 2.483 48 K HA 0.615 4.935 4.320 -0.000 0.000 0.206 48 K C 0.836 177.422 176.600 -0.022 0.000 1.086 48 K CA 0.368 56.653 56.287 -0.003 0.000 1.052 48 K CB 0.762 33.261 32.500 -0.002 0.000 0.904 48 K HN 0.403 nan 8.250 nan 0.000 0.557 49 A N 2.274 125.072 122.820 -0.037 0.000 2.783 49 A HA -0.215 4.105 4.320 -0.000 0.000 0.292 49 A C -0.094 177.450 177.584 -0.067 0.000 1.495 49 A CA 1.210 53.210 52.037 -0.062 0.000 0.787 49 A CB -2.034 16.938 19.000 -0.048 0.000 1.017 49 A HN 0.359 nan 8.150 nan 0.000 0.516 50 D N -0.048 120.311 120.400 -0.069 0.000 2.468 50 D HA 0.378 5.018 4.640 -0.000 0.000 0.218 50 D C 0.925 177.167 176.300 -0.096 0.000 1.155 50 D CA -0.400 53.560 54.000 -0.067 0.000 0.924 50 D CB 0.018 40.789 40.800 -0.048 0.000 1.029 50 D HN 0.259 nan 8.370 nan 0.000 0.515 51 N N 1.286 119.928 118.700 -0.097 0.000 2.521 51 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 51 N C 1.609 177.062 175.510 -0.095 0.000 1.146 51 N CA 0.365 53.346 53.050 -0.114 0.000 0.893 51 N CB 0.110 38.535 38.487 -0.102 0.000 0.975 51 N HN 0.482 nan 8.380 nan 0.000 0.451 52 S N -0.240 115.411 115.700 -0.082 0.000 2.447 52 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 52 S C 1.865 176.401 174.600 -0.108 0.000 1.006 52 S CA 0.952 59.105 58.200 -0.079 0.000 0.957 52 S CB -0.573 62.583 63.200 -0.074 0.000 0.773 52 S HN 0.168 nan 8.310 nan 0.000 0.507 53 V N -1.186 118.660 119.914 -0.114 0.000 3.541 53 V HA 0.444 4.564 4.120 -0.000 0.000 0.267 53 V C 0.682 176.816 176.094 0.067 0.000 1.213 53 V CA -0.127 62.108 62.300 -0.107 0.000 1.149 53 V CB -1.020 30.776 31.823 -0.044 0.000 0.822 53 V HN 0.474 nan 8.190 nan 0.000 0.462 54 I N 1.612 122.152 120.570 -0.050 0.000 2.312 54 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 54 I C -0.189 175.926 176.117 -0.004 0.000 1.031 54 I CA -0.523 60.722 61.300 -0.091 0.000 1.293 54 I CB 1.578 39.431 38.000 -0.245 0.000 1.403 54 I HN -0.064 nan 8.210 nan 0.000 0.484 55 V N 7.187 127.132 119.914 0.051 0.000 2.415 55 V HA 0.172 4.292 4.120 -0.000 0.000 0.267 55 V C 0.984 177.136 176.094 0.096 0.000 1.042 55 V CA -0.488 61.789 62.300 -0.038 0.000 1.000 55 V CB 0.638 32.289 31.823 -0.288 0.000 1.015 55 V HN 0.861 nan 8.190 nan 0.000 0.478 56 A N 4.432 127.288 122.820 0.061 0.000 2.531 56 A HA 0.249 4.569 4.320 -0.000 0.000 0.236 56 A C 1.706 179.344 177.584 0.090 0.000 1.062 56 A CA 0.500 52.582 52.037 0.076 0.000 0.760 56 A CB 0.132 19.157 19.000 0.041 0.000 0.995 56 A HN 1.103 nan 8.150 nan 0.000 0.501 57 T N -0.545 114.073 114.554 0.105 0.000 2.833 57 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 57 T C 1.251 175.957 174.700 0.011 0.000 1.054 57 T CA 1.941 64.065 62.100 0.039 0.000 1.135 57 T CB -0.473 68.423 68.868 0.047 0.000 0.869 57 T HN 0.731 nan 8.240 nan 0.000 0.466 58 D N 1.314 121.732 120.400 0.029 0.000 2.123 58 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 58 D C 2.231 178.553 176.300 0.037 0.000 0.992 58 D CA 1.430 55.448 54.000 0.030 0.000 0.833 58 D CB -0.303 40.520 40.800 0.039 0.000 0.954 58 D HN 0.442 nan 8.370 nan 0.000 0.455 59 S N -0.517 115.218 115.700 0.057 0.000 2.382 59 S HA -0.110 4.359 4.470 -0.000 0.000 0.228 59 S C 2.071 176.740 174.600 0.114 0.000 1.027 59 S CA 0.630 58.884 58.200 0.091 0.000 0.991 59 S CB -0.258 63.010 63.200 0.114 0.000 0.823 59 S HN 0.352 nan 8.310 nan 0.000 0.469 60 I N 1.685 122.306 120.570 0.085 0.000 2.226 60 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 60 I C 2.566 178.692 176.117 0.016 0.000 1.100 60 I CA 1.275 62.637 61.300 0.103 0.000 1.374 60 I CB -0.321 37.608 38.000 -0.119 0.000 1.057 60 I HN 0.266 nan 8.210 nan 0.000 0.413 61 K N 1.183 121.538 120.400 -0.075 0.000 2.032 61 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 61 K C 1.963 178.350 176.600 -0.356 0.000 1.048 61 K CA 1.927 58.072 56.287 -0.238 0.000 0.927 61 K CB -0.106 32.293 32.500 -0.168 0.000 0.712 61 K HN 0.249 nan 8.250 nan 0.000 0.441 62 N N 0.343 118.983 118.700 -0.101 0.000 2.094 62 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 62 N C 1.726 177.238 175.510 0.003 0.000 1.023 62 N CA 1.979 55.044 53.050 0.026 0.000 0.857 62 N CB -0.849 37.693 38.487 0.090 0.000 1.013 62 N HN 0.287 nan 8.380 nan 0.000 0.426 63 T N 1.705 116.256 114.554 -0.005 0.000 2.788 63 T HA -0.007 4.343 4.350 -0.000 0.000 0.268 63 T C 2.104 176.753 174.700 -0.086 0.000 1.044 63 T CA 0.671 62.731 62.100 -0.066 0.000 1.139 63 T CB -0.182 68.664 68.868 -0.036 0.000 0.867 63 T HN 0.204 nan 8.240 nan 0.000 0.454 64 I N -0.069 120.458 120.570 -0.072 0.000 2.179 64 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 64 I C 2.188 178.353 176.117 0.081 0.000 1.088 64 I CA 1.449 62.731 61.300 -0.030 0.000 1.357 64 I CB -0.408 37.522 38.000 -0.116 0.000 1.051 64 I HN 0.213 nan 8.210 nan 0.000 0.409 65 Y N 0.599 120.946 120.300 0.079 0.000 2.200 65 Y HA -0.161 4.389 4.550 -0.000 0.000 0.290 65 Y C 2.407 178.331 175.900 0.040 0.000 1.137 65 Y CA 0.918 59.056 58.100 0.063 0.000 1.163 65 Y CB -0.908 37.580 38.460 0.047 0.000 0.988 65 Y HN 0.085 nan 8.280 nan 0.000 0.518 66 I N -0.660 120.015 120.570 0.176 0.000 2.179 66 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 66 I C 2.178 178.317 176.117 0.036 0.000 1.088 66 I CA 1.862 63.204 61.300 0.070 0.000 1.357 66 I CB -0.649 37.355 38.000 0.008 0.000 1.051 66 I HN 0.175 nan 8.210 nan 0.000 0.409 67 T N 0.677 115.239 114.554 0.013 0.000 2.746 67 T HA -0.152 4.197 4.350 -0.000 0.000 0.267 67 T C 2.039 176.874 174.700 0.224 0.000 1.039 67 T CA 1.395 63.519 62.100 0.040 0.000 1.142 67 T CB -0.344 68.476 68.868 -0.079 0.000 0.866 67 T HN 0.479 nan 8.240 nan 0.000 0.444 68 A N 1.526 124.510 122.820 0.273 0.000 1.972 68 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 68 A C 2.184 179.777 177.584 0.016 0.000 1.169 68 A CA 1.916 54.002 52.037 0.082 0.000 0.635 68 A CB -0.455 18.556 19.000 0.018 0.000 0.810 68 A HN 0.368 nan 8.150 nan 0.000 0.446 69 K N 0.104 120.537 120.400 0.054 0.000 2.097 69 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 69 K C 1.801 178.410 176.600 0.014 0.000 1.050 69 K CA 1.801 58.104 56.287 0.026 0.000 0.938 69 K CB -0.255 32.267 32.500 0.036 0.000 0.718 69 K HN 0.593 nan 8.250 nan 0.000 0.442 70 Q N -0.213 119.601 119.800 0.022 0.000 2.319 70 Q HA 0.175 4.514 4.340 -0.000 0.000 0.202 70 Q C -0.424 175.583 176.000 0.011 0.000 0.896 70 Q CA -0.025 55.784 55.803 0.010 0.000 0.942 70 Q CB 0.533 29.271 28.738 0.000 0.000 1.083 70 Q HN 0.221 nan 8.270 nan 0.000 0.510 71 N N 0.521 119.236 118.700 0.025 0.000 2.525 71 N HA 0.380 5.120 4.740 -0.000 0.000 0.270 71 N C -2.929 172.563 175.510 -0.030 0.000 1.321 71 N CA -1.529 51.538 53.050 0.028 0.000 0.797 71 N CB 1.976 40.529 38.487 0.109 0.000 1.529 71 N HN -0.217 nan 8.380 nan 0.000 0.491 72 P HA 0.072 nan 4.420 nan 0.000 0.275 72 P C 0.892 178.048 177.300 -0.239 0.000 1.228 72 P CA -0.322 62.678 63.100 -0.166 0.000 0.786 72 P CB 0.707 32.324 31.700 -0.139 0.000 0.927 73 V N -1.109 118.502 119.914 -0.505 0.000 3.621 73 V HA 0.224 4.344 4.120 -0.000 0.000 0.285 73 V C 0.503 176.278 176.094 -0.531 0.000 1.346 73 V CA 0.459 62.306 62.300 -0.755 0.000 1.104 73 V CB -0.362 30.895 31.823 -0.943 0.000 0.913 73 V HN 0.551 nan 8.190 nan 0.000 0.432 74 T N 2.191 116.472 114.554 -0.455 0.000 2.900 74 T HA 0.604 4.954 4.350 -0.000 0.000 0.295 74 T C -2.946 171.653 174.700 -0.169 0.000 1.044 74 T CA -1.529 60.376 62.100 -0.324 0.000 0.995 74 T CB 2.109 70.727 68.868 -0.417 0.000 1.072 74 T HN 0.317 nan 8.240 nan 0.000 0.473 75 P HA 0.271 nan 4.420 nan 0.000 0.272 75 P C -2.169 175.048 177.300 -0.138 0.000 1.230 75 P CA -1.315 61.732 63.100 -0.089 0.000 0.788 75 P CB 0.376 32.090 31.700 0.023 0.000 0.949 76 P HA -0.145 nan 4.420 nan 0.000 0.220 76 P C 1.089 178.281 177.300 -0.180 0.000 1.148 76 P CA 1.394 64.427 63.100 -0.111 0.000 0.803 76 P CB 0.172 31.798 31.700 -0.124 0.000 0.782 77 E N -0.161 119.818 120.200 -0.368 0.000 2.118 77 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 77 E C 1.990 178.278 176.600 -0.521 0.000 0.992 77 E CA 0.835 56.855 56.400 -0.634 0.000 0.804 77 E CB -1.065 27.746 29.700 -1.482 0.000 0.741 77 E HN 0.172 nan 8.360 nan 0.000 0.458 78 L N -0.400 120.594 121.223 -0.382 0.000 2.023 78 L HA -0.031 4.309 4.340 -0.000 0.000 0.205 78 L C 2.012 178.818 176.870 -0.107 0.000 1.073 78 L CA 1.488 56.208 54.840 -0.200 0.000 0.745 78 L CB -0.586 41.420 42.059 -0.089 0.000 0.900 78 L HN 0.123 nan 8.230 nan 0.000 0.435 79 F N 0.751 120.581 119.950 -0.201 0.000 2.126 79 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 79 F C 2.171 177.886 175.800 -0.140 0.000 1.096 79 F CA 1.713 59.616 58.000 -0.162 0.000 1.255 79 F CB -1.019 37.881 39.000 -0.168 0.000 0.997 79 F HN 0.153 nan 8.300 nan 0.000 0.479 80 G N -1.109 107.532 108.800 -0.266 0.000 2.422 80 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 80 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 80 G C 1.821 176.556 174.900 -0.274 0.000 1.146 80 G CA 0.956 45.867 45.100 -0.314 0.000 0.769 80 G HN 0.435 nan 8.290 nan 0.000 0.547 81 S N 0.415 115.978 115.700 -0.229 0.000 2.368 81 S HA -0.009 4.460 4.470 -0.000 0.000 0.224 81 S C 2.276 176.783 174.600 -0.154 0.000 1.029 81 S CA 0.745 58.848 58.200 -0.163 0.000 0.988 81 S CB -0.181 62.925 63.200 -0.156 0.000 0.838 81 S HN 0.386 nan 8.310 nan 0.000 0.462 82 I N 1.030 121.482 120.570 -0.196 0.000 2.179 82 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 82 I C 2.302 178.293 176.117 -0.210 0.000 1.088 82 I CA 0.831 62.024 61.300 -0.178 0.000 1.357 82 I CB -0.328 37.576 38.000 -0.161 0.000 1.051 82 I HN 0.230 nan 8.210 nan 0.000 0.409 83 L N 1.149 122.150 121.223 -0.371 0.000 2.017 83 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 83 L C 2.351 179.212 176.870 -0.015 0.000 1.073 83 L CA 2.279 56.935 54.840 -0.306 0.000 0.745 83 L CB -1.319 40.426 42.059 -0.523 0.000 0.894 83 L HN 0.215 nan 8.230 nan 0.000 0.432 84 G N -2.277 106.510 108.800 -0.022 0.000 2.402 84 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 84 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 84 G C 1.454 176.419 174.900 0.108 0.000 1.162 84 G CA 1.107 46.262 45.100 0.091 0.000 0.777 84 G HN 0.418 nan 8.290 nan 0.000 0.539 85 T N 0.044 114.610 114.554 0.020 0.000 2.746 85 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 85 T C 2.002 176.689 174.700 -0.022 0.000 1.039 85 T CA 1.659 63.761 62.100 0.002 0.000 1.142 85 T CB -0.383 68.470 68.868 -0.026 0.000 0.866 85 T HN 0.594 nan 8.240 nan 0.000 0.444 86 H N 0.541 119.520 119.070 -0.152 0.000 2.289 86 H HA -0.148 4.408 4.556 -0.000 0.000 0.294 86 H C 1.773 176.935 175.328 -0.277 0.000 1.095 86 H CA 1.942 57.822 56.048 -0.281 0.000 1.256 86 H CB -0.577 28.905 29.762 -0.466 0.000 1.359 86 H HN 0.390 nan 8.280 nan 0.000 0.487 87 F N 0.236 120.165 119.950 -0.035 0.000 2.186 87 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 87 F C 2.536 178.313 175.800 -0.038 0.000 1.090 87 F CA 1.329 59.332 58.000 0.005 0.000 1.307 87 F CB -0.401 38.648 39.000 0.082 0.000 1.019 87 F HN 0.357 nan 8.300 nan 0.000 0.489 88 I N -2.213 118.419 120.570 0.105 0.000 2.617 88 I HA -0.073 4.097 4.170 -0.000 0.000 0.256 88 I C 1.768 177.871 176.117 -0.023 0.000 1.167 88 I CA 1.387 62.718 61.300 0.052 0.000 1.469 88 I CB -0.597 37.444 38.000 0.069 0.000 1.098 88 I HN 0.082 nan 8.210 nan 0.000 0.436 89 E N 1.463 121.599 120.200 -0.107 0.000 2.112 89 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 89 E C 1.900 178.352 176.600 -0.247 0.000 0.979 89 E CA 0.734 57.047 56.400 -0.146 0.000 0.814 89 E CB 0.065 29.676 29.700 -0.149 0.000 0.762 89 E HN 0.361 nan 8.360 nan 0.000 0.460 90 K N 0.278 120.409 120.400 -0.449 0.000 2.076 90 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 90 K C -0.242 175.952 176.600 -0.676 0.000 1.051 90 K CA 0.923 56.789 56.287 -0.702 0.000 0.949 90 K CB 0.112 31.888 32.500 -1.206 0.000 0.726 90 K HN -0.031 nan 8.250 nan 0.000 0.443 91 Y N 1.202 121.450 120.300 -0.087 0.000 2.356 91 Y HA 0.320 4.870 4.550 -0.000 0.000 0.334 91 Y C 0.604 176.492 175.900 -0.019 0.000 0.958 91 Y CA -1.061 57.035 58.100 -0.007 0.000 1.196 91 Y CB 1.293 39.732 38.460 -0.035 0.000 1.137 91 Y HN -0.004 nan 8.280 nan 0.000 0.485 92 N N 1.318 120.131 118.700 0.188 0.000 2.192 92 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 92 N C 1.544 177.111 175.510 0.096 0.000 1.013 92 N CA 1.659 54.794 53.050 0.142 0.000 0.863 92 N CB -0.138 38.436 38.487 0.146 0.000 0.990 92 N HN 0.782 nan 8.380 nan 0.000 0.430 93 H N -0.818 118.216 119.070 -0.060 0.000 2.539 93 H HA 0.179 4.735 4.556 -0.000 0.000 0.269 93 H C 0.169 175.201 175.328 -0.492 0.000 0.980 93 H CA -0.213 55.704 56.048 -0.219 0.000 1.152 93 H CB 0.168 29.902 29.762 -0.047 0.000 1.407 93 H HN -0.021 nan 8.280 nan 0.000 0.564 94 I N 3.067 123.214 120.570 -0.704 0.000 2.315 94 I HA 0.075 4.245 4.170 -0.000 0.000 0.291 94 I C 0.508 176.379 176.117 -0.410 0.000 1.006 94 I CA -0.401 60.589 61.300 -0.518 0.000 1.265 94 I CB 1.040 38.876 38.000 -0.273 0.000 1.387 94 I HN 0.299 nan 8.210 nan 0.000 0.475 95 H N 4.489 123.555 119.070 -0.006 0.000 2.827 95 H HA 0.533 5.088 4.556 -0.000 0.000 0.269 95 H C 0.252 175.590 175.328 0.016 0.000 1.031 95 H CA 0.020 56.077 56.048 0.015 0.000 1.202 95 H CB 1.322 31.097 29.762 0.022 0.000 1.511 95 H HN 0.629 nan 8.280 nan 0.000 0.517 96 A N 0.689 123.558 122.820 0.082 0.000 2.547 96 A HA 0.741 5.061 4.320 -0.000 0.000 0.297 96 A C -1.193 176.399 177.584 0.014 0.000 1.056 96 A CA -0.141 51.931 52.037 0.058 0.000 0.688 96 A CB 1.460 20.494 19.000 0.056 0.000 1.282 96 A HN 0.198 nan 8.150 nan 0.000 0.400 97 A N 1.041 123.876 122.820 0.024 0.000 2.371 97 A HA 0.750 5.070 4.320 -0.000 0.000 0.311 97 A C -1.068 176.527 177.584 0.019 0.000 1.068 97 A CA -0.403 51.623 52.037 -0.018 0.000 0.744 97 A CB 0.955 19.976 19.000 0.034 0.000 1.239 97 A HN 1.564 nan 8.150 nan 0.000 0.435 98 H N 1.101 120.103 119.070 -0.114 0.000 2.589 98 H HA 0.654 5.210 4.556 -0.000 0.000 0.335 98 H C -1.652 173.610 175.328 -0.109 0.000 1.019 98 H CA -0.421 55.571 56.048 -0.092 0.000 1.213 98 H CB 1.395 31.104 29.762 -0.087 0.000 1.472 98 H HN 0.386 nan 8.280 nan 0.000 0.508 99 V N 6.443 126.011 119.914 -0.577 0.000 2.444 99 V HA 0.277 4.397 4.120 -0.000 0.000 0.294 99 V C -0.279 175.517 176.094 -0.495 0.000 1.022 99 V CA -0.958 61.091 62.300 -0.418 0.000 0.850 99 V CB 1.377 33.047 31.823 -0.255 0.000 0.992 99 V HN 0.874 nan 8.190 nan 0.000 0.426 100 N N 5.136 123.624 118.700 -0.353 0.000 2.342 100 N HA 0.628 5.368 4.740 -0.000 0.000 0.293 100 N C -1.526 173.907 175.510 -0.128 0.000 1.026 100 N CA -0.388 52.523 53.050 -0.231 0.000 0.857 100 N CB 1.919 40.328 38.487 -0.129 0.000 1.256 100 N HN 0.616 nan 8.380 nan 0.000 0.484 101 I N 2.486 122.988 120.570 -0.113 0.000 2.498 101 I HA 0.316 4.485 4.170 -0.000 0.000 0.290 101 I C -0.580 175.471 176.117 -0.110 0.000 1.032 101 I CA -0.995 60.260 61.300 -0.076 0.000 1.073 101 I CB 2.341 40.315 38.000 -0.043 0.000 1.251 101 I HN 0.116 nan 8.210 nan 0.000 0.426 102 V N 4.928 124.762 119.914 -0.133 0.000 2.384 102 V HA 0.308 4.428 4.120 -0.000 0.000 0.287 102 V C -0.325 175.541 176.094 -0.380 0.000 1.020 102 V CA -0.519 61.639 62.300 -0.238 0.000 0.850 102 V CB 1.534 33.212 31.823 -0.241 0.000 0.987 102 V HN 0.799 nan 8.190 nan 0.000 0.436 103 C N 5.352 124.444 119.300 -0.346 0.000 2.330 103 C HA 0.525 4.985 4.460 -0.000 0.000 0.344 103 C C 0.272 175.012 174.990 -0.416 0.000 1.273 103 C CA -0.733 58.095 59.018 -0.316 0.000 1.879 103 C CB -0.434 27.184 27.740 -0.203 0.000 2.376 103 C HN 0.783 nan 8.230 nan 0.000 0.534 104 H N 1.717 120.728 119.070 -0.099 0.000 2.472 104 H HA 0.353 4.909 4.556 -0.000 0.000 0.335 104 H C 0.027 175.203 175.328 -0.253 0.000 1.136 104 H CA -0.239 55.694 56.048 -0.191 0.000 1.264 104 H CB 0.951 30.562 29.762 -0.252 0.000 1.486 104 H HN 0.527 nan 8.280 nan 0.000 0.517 105 R N 1.799 122.199 120.500 -0.167 0.000 2.316 105 R HA 0.079 4.419 4.340 -0.000 0.000 0.314 105 R C -0.678 175.456 176.300 -0.276 0.000 1.069 105 R CA 0.157 56.172 56.100 -0.142 0.000 0.959 105 R CB 0.573 30.840 30.300 -0.055 0.000 0.987 105 R HN 0.535 nan 8.270 nan 0.000 0.446 106 W N 2.230 123.542 121.300 0.020 0.000 2.466 106 W HA 0.207 4.867 4.660 -0.000 0.000 0.303 106 W C -0.453 176.142 176.519 0.126 0.000 0.999 106 W CA -0.693 56.670 57.345 0.030 0.000 1.437 106 W CB 2.071 31.429 29.460 -0.170 0.000 1.274 106 W HN 0.369 nan 8.180 nan 0.000 0.417 107 T N 3.500 118.323 114.554 0.448 0.000 2.799 107 T HA 0.261 4.611 4.350 -0.000 0.000 0.286 107 T C 0.231 175.163 174.700 0.387 0.000 0.973 107 T CA -0.650 61.653 62.100 0.338 0.000 1.035 107 T CB 0.910 69.905 68.868 0.212 0.000 0.932 107 T HN 0.269 nan 8.240 nan 0.000 0.469 108 R N 3.452 124.138 120.500 0.310 0.000 2.570 108 R HA 0.166 4.506 4.340 -0.000 0.000 0.277 108 R C 0.163 176.460 176.300 -0.005 0.000 1.039 108 R CA -0.029 56.103 56.100 0.053 0.000 1.065 108 R CB 0.272 30.586 30.300 0.024 0.000 0.964 108 R HN 0.615 nan 8.270 nan 0.000 0.428 109 M N 3.125 122.657 119.600 -0.113 0.000 2.238 109 M HA 0.047 4.527 4.480 -0.000 0.000 0.347 109 M C -0.478 175.800 176.300 -0.036 0.000 1.173 109 M CA 0.297 55.561 55.300 -0.059 0.000 1.147 109 M CB 0.887 33.414 32.600 -0.123 0.000 1.547 109 M HN 0.482 nan 8.290 nan 0.000 0.455 110 D N 3.825 124.219 120.400 -0.009 0.000 2.274 110 D HA 0.395 5.035 4.640 -0.000 0.000 0.239 110 D C -0.633 175.664 176.300 -0.004 0.000 1.104 110 D CA -0.066 53.934 54.000 -0.001 0.000 0.840 110 D CB 1.362 42.167 40.800 0.009 0.000 1.100 110 D HN 0.262 nan 8.370 nan 0.000 0.477 111 I N 2.154 122.727 120.570 0.005 0.000 2.418 111 I HA 0.108 4.278 4.170 -0.000 0.000 0.287 111 I C 0.128 176.250 176.117 0.008 0.000 1.008 111 I CA -0.489 60.813 61.300 0.004 0.000 1.104 111 I CB 1.380 39.391 38.000 0.019 0.000 1.264 111 I HN 0.316 nan 8.210 nan 0.000 0.438 112 D N 5.275 125.677 120.400 0.003 0.000 2.708 112 D HA -0.190 4.450 4.640 -0.000 0.000 0.236 112 D C 1.277 177.578 176.300 0.002 0.000 1.146 112 D CA 1.463 55.464 54.000 0.002 0.000 0.662 112 D CB -0.872 39.930 40.800 0.002 0.000 1.059 112 D HN 1.145 nan 8.370 nan 0.000 0.428 113 G N -0.314 108.488 108.800 0.003 0.000 2.168 113 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.263 113 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.263 113 G C 0.156 175.056 174.900 0.000 0.000 0.977 113 G CA 1.030 46.132 45.100 0.003 0.000 0.659 113 G HN 0.625 nan 8.290 nan 0.000 0.533 114 K N -0.029 120.369 120.400 -0.003 0.000 2.324 114 K HA 0.605 4.925 4.320 -0.000 0.000 0.253 114 K C -3.205 173.385 176.600 -0.016 0.000 0.932 114 K CA -2.566 53.714 56.287 -0.013 0.000 0.799 114 K CB 2.571 35.057 32.500 -0.024 0.000 1.154 114 K HN -0.080 nan 8.250 nan 0.000 0.425 115 P HA -0.111 nan 4.420 nan 0.000 0.260 115 P C -0.785 176.470 177.300 -0.076 0.000 1.185 115 P CA 0.311 63.391 63.100 -0.034 0.000 0.763 115 P CB 0.188 31.872 31.700 -0.027 0.000 0.776 116 H N 6.880 125.841 119.070 -0.182 0.000 2.683 116 H HA 0.086 4.642 4.556 -0.000 0.000 0.339 116 H C -1.259 173.880 175.328 -0.315 0.000 1.081 116 H CA -1.629 54.262 56.048 -0.262 0.000 1.432 116 H CB 1.148 30.720 29.762 -0.317 0.000 1.462 116 H HN 0.304 nan 8.280 nan 0.000 0.557 117 P HA -0.094 nan 4.420 nan 0.000 0.223 117 P C 0.332 177.556 177.300 -0.126 0.000 1.151 117 P CA 1.441 64.349 63.100 -0.320 0.000 0.787 117 P CB 0.258 31.778 31.700 -0.300 0.000 0.788 118 H N -4.019 115.048 119.070 -0.005 0.000 3.192 118 H HA 0.458 5.014 4.556 -0.000 0.000 0.247 118 H C -0.818 174.414 175.328 -0.160 0.000 1.203 118 H CA -0.379 55.674 56.048 0.008 0.000 0.973 118 H CB -0.042 29.786 29.762 0.109 0.000 2.500 118 H HN -0.191 nan 8.280 nan 0.000 0.678 119 S N 1.000 116.398 115.700 -0.504 0.000 2.521 119 S HA 0.659 5.129 4.470 -0.000 0.000 0.295 119 S C -1.082 173.026 174.600 -0.820 0.000 1.098 119 S CA -0.455 57.448 58.200 -0.495 0.000 0.999 119 S CB 1.566 64.451 63.200 -0.524 0.000 1.034 119 S HN 0.267 nan 8.310 nan 0.000 0.483 120 F N 1.272 121.207 119.950 -0.025 0.000 2.613 120 F HA 0.654 5.181 4.527 -0.000 0.000 0.310 120 F C -0.360 175.561 175.800 0.201 0.000 1.085 120 F CA -0.883 57.162 58.000 0.076 0.000 0.945 120 F CB 1.370 40.389 39.000 0.032 0.000 1.298 120 F HN 0.413 nan 8.300 nan 0.000 0.455 121 I N 1.553 122.422 120.570 0.498 0.000 2.608 121 I HA 0.538 4.708 4.170 -0.000 0.000 0.295 121 I C -0.827 175.533 176.117 0.405 0.000 1.049 121 I CA -1.064 60.483 61.300 0.411 0.000 1.063 121 I CB 1.709 39.832 38.000 0.205 0.000 1.248 121 I HN 0.638 nan 8.210 nan 0.000 0.424 122 R N 5.368 126.011 120.500 0.239 0.000 2.419 122 R HA 0.151 4.491 4.340 -0.000 0.000 0.305 122 R C 0.397 176.700 176.300 0.006 0.000 1.242 122 R CA -0.148 55.905 56.100 -0.079 0.000 1.105 122 R CB 0.002 30.107 30.300 -0.325 0.000 1.116 122 R HN 0.667 nan 8.270 nan 0.000 0.523 123 D N 0.737 121.162 120.400 0.042 0.000 2.349 123 D HA 0.005 4.645 4.640 -0.000 0.000 0.215 123 D C -0.232 176.088 176.300 0.033 0.000 1.016 123 D CA 0.093 54.126 54.000 0.055 0.000 0.870 123 D CB 0.343 41.192 40.800 0.081 0.000 0.917 123 D HN 0.285 nan 8.370 nan 0.000 0.524 124 S N -1.043 114.663 115.700 0.010 0.000 2.567 124 S HA 0.240 4.710 4.470 -0.000 0.000 0.270 124 S C -0.719 173.871 174.600 -0.017 0.000 1.152 124 S CA -0.495 57.709 58.200 0.007 0.000 0.835 124 S CB 1.777 64.996 63.200 0.032 0.000 1.115 124 S HN -0.185 nan 8.310 nan 0.000 0.459 125 E N 1.550 121.744 120.200 -0.010 0.000 2.489 125 E HA 0.168 4.518 4.350 -0.000 0.000 0.193 125 E C 0.397 177.003 176.600 0.010 0.000 1.057 125 E CA 0.112 56.506 56.400 -0.009 0.000 0.866 125 E CB 0.031 29.726 29.700 -0.007 0.000 0.916 125 E HN 0.633 nan 8.360 nan 0.000 0.500 126 E N 1.198 121.412 120.200 0.023 0.000 2.442 126 E HA -0.045 4.305 4.350 -0.000 0.000 0.262 126 E C -0.402 176.225 176.600 0.044 0.000 1.004 126 E CA 0.254 56.682 56.400 0.047 0.000 0.928 126 E CB 0.451 30.199 29.700 0.081 0.000 0.937 126 E HN -0.229 nan 8.360 nan 0.000 0.446 127 K N 3.280 123.704 120.400 0.040 0.000 2.281 127 K HA 0.393 4.713 4.320 -0.000 0.000 0.242 127 K C -0.530 176.098 176.600 0.047 0.000 0.971 127 K CA -0.820 55.460 56.287 -0.012 0.000 0.834 127 K CB 1.743 34.200 32.500 -0.070 0.000 1.181 127 K HN 0.517 nan 8.250 nan 0.000 0.435 128 R N 1.942 122.423 120.500 -0.032 0.000 2.445 128 R HA 0.359 4.699 4.340 -0.000 0.000 0.308 128 R C -0.841 175.390 176.300 -0.115 0.000 0.961 128 R CA -0.357 55.724 56.100 -0.032 0.000 0.862 128 R CB 0.721 30.863 30.300 -0.262 0.000 1.144 128 R HN 0.609 nan 8.270 nan 0.000 0.447 129 N N 2.477 121.116 118.700 -0.103 0.000 2.312 129 N HA 0.497 5.237 4.740 -0.000 0.000 0.296 129 N C -1.382 174.033 175.510 -0.158 0.000 1.193 129 N CA -0.621 52.347 53.050 -0.136 0.000 0.773 129 N CB 2.467 40.879 38.487 -0.124 0.000 1.435 129 N HN 0.216 nan 8.380 nan 0.000 0.484 130 V N 0.193 120.017 119.914 -0.150 0.000 2.971 130 V HA 0.406 4.526 4.120 -0.000 0.000 0.309 130 V C -0.617 175.387 176.094 -0.150 0.000 1.130 130 V CA -0.833 61.373 62.300 -0.157 0.000 0.964 130 V CB 2.391 34.115 31.823 -0.164 0.000 1.029 130 V HN 0.638 nan 8.190 nan 0.000 0.427 131 Q N 1.897 121.617 119.800 -0.133 0.000 2.325 131 Q HA 0.741 5.081 4.340 -0.000 0.000 0.270 131 Q C -2.055 173.872 176.000 -0.122 0.000 1.020 131 Q CA -0.422 55.297 55.803 -0.141 0.000 0.785 131 Q CB 2.209 30.926 28.738 -0.035 0.000 1.259 131 Q HN 0.635 nan 8.270 nan 0.000 0.452 132 V N 4.186 123.984 119.914 -0.195 0.000 2.444 132 V HA 0.371 4.491 4.120 -0.000 0.000 0.294 132 V C -0.873 175.171 176.094 -0.084 0.000 1.022 132 V CA -0.761 61.471 62.300 -0.114 0.000 0.850 132 V CB 1.868 33.605 31.823 -0.143 0.000 0.992 132 V HN 0.798 nan 8.190 nan 0.000 0.426 133 D N 3.814 124.227 120.400 0.021 0.000 2.381 133 D HA 0.418 5.058 4.640 -0.000 0.000 0.235 133 D C -0.715 175.616 176.300 0.052 0.000 1.068 133 D CA -0.134 53.909 54.000 0.071 0.000 0.832 133 D CB 2.557 43.423 40.800 0.110 0.000 1.101 133 D HN 0.250 nan 8.370 nan 0.000 0.515 134 V N 2.968 122.907 119.914 0.043 0.000 2.328 134 V HA 0.279 4.399 4.120 -0.000 0.000 0.278 134 V C 0.137 176.265 176.094 0.057 0.000 1.021 134 V CA -0.657 61.671 62.300 0.047 0.000 0.838 134 V CB 1.737 33.582 31.823 0.037 0.000 0.999 134 V HN 0.251 nan 8.190 nan 0.000 0.447 135 V N 4.226 124.175 119.914 0.059 0.000 2.444 135 V HA 0.340 4.460 4.120 -0.000 0.000 0.294 135 V C 0.243 176.373 176.094 0.060 0.000 1.022 135 V CA -0.797 61.539 62.300 0.061 0.000 0.850 135 V CB 1.767 33.620 31.823 0.049 0.000 0.992 135 V HN 0.938 nan 8.190 nan 0.000 0.426 136 E N 3.069 123.315 120.200 0.077 0.000 2.465 136 E HA 0.272 4.622 4.350 -0.000 0.000 0.260 136 E C 1.359 177.982 176.600 0.038 0.000 0.980 136 E CA 1.216 57.659 56.400 0.071 0.000 0.927 136 E CB 0.416 30.189 29.700 0.121 0.000 0.934 136 E HN 1.078 nan 8.360 nan 0.000 0.459 137 G N 4.502 113.322 108.800 0.032 0.000 2.245 137 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.264 137 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.264 137 G C 0.719 175.633 174.900 0.024 0.000 0.985 137 G CA 0.588 45.700 45.100 0.020 0.000 0.625 137 G HN 0.556 nan 8.290 nan 0.000 0.536 138 K N 0.481 120.900 120.400 0.032 0.000 2.402 138 K HA 0.475 4.795 4.320 -0.000 0.000 0.204 138 K C 1.394 178.022 176.600 0.047 0.000 1.056 138 K CA 0.831 57.138 56.287 0.033 0.000 1.069 138 K CB 0.925 33.441 32.500 0.027 0.000 0.888 138 K HN 1.625 nan 8.250 nan 0.000 0.546 139 G N 1.941 110.775 108.800 0.058 0.000 2.527 139 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.227 139 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.227 139 G C -0.738 174.217 174.900 0.092 0.000 1.291 139 G CA -0.600 44.549 45.100 0.082 0.000 0.904 139 G HN 0.119 nan 8.290 nan 0.000 0.577 140 I N 1.163 121.813 120.570 0.134 0.000 2.468 140 I HA 0.343 4.513 4.170 -0.000 0.000 0.285 140 I C -1.357 174.862 176.117 0.170 0.000 1.039 140 I CA -0.690 60.699 61.300 0.149 0.000 1.074 140 I CB 2.060 40.167 38.000 0.178 0.000 1.228 140 I HN 0.315 nan 8.210 nan 0.000 0.436 141 D N 7.711 128.179 120.400 0.113 0.000 2.256 141 D HA 0.567 5.207 4.640 -0.000 0.000 0.240 141 D C -0.422 175.950 176.300 0.120 0.000 1.062 141 D CA -0.042 54.017 54.000 0.098 0.000 0.832 141 D CB 2.484 43.322 40.800 0.063 0.000 1.135 141 D HN 0.302 nan 8.370 nan 0.000 0.484 142 I N 2.028 122.710 120.570 0.186 0.000 2.436 142 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 142 I C 0.048 176.321 176.117 0.261 0.000 1.010 142 I CA -0.729 60.688 61.300 0.196 0.000 1.098 142 I CB 1.714 39.841 38.000 0.212 0.000 1.266 142 I HN -0.106 nan 8.210 nan 0.000 0.434 143 K N 4.592 125.050 120.400 0.096 0.000 2.307 143 K HA 0.572 4.892 4.320 -0.000 0.000 0.263 143 K C -0.870 175.647 176.600 -0.139 0.000 0.973 143 K CA -0.502 55.779 56.287 -0.010 0.000 0.846 143 K CB 2.180 34.644 32.500 -0.061 0.000 1.100 143 K HN 0.481 nan 8.250 nan 0.000 0.438 144 S N 1.041 116.521 115.700 -0.367 0.000 2.549 144 S HA 0.568 5.038 4.470 -0.000 0.000 0.297 144 S C -0.625 173.273 174.600 -1.170 0.000 1.115 144 S CA -0.785 57.041 58.200 -0.624 0.000 1.059 144 S CB 1.511 64.404 63.200 -0.513 0.000 1.046 144 S HN 0.708 nan 8.310 nan 0.000 0.506 145 S N 0.983 116.206 115.700 -0.795 0.000 2.596 145 S HA 0.781 5.251 4.470 -0.000 0.000 0.270 145 S C -1.348 173.157 174.600 -0.159 0.000 1.155 145 S CA -1.060 56.746 58.200 -0.657 0.000 0.827 145 S CB 0.651 63.643 63.200 -0.346 0.000 1.130 145 S HN 0.623 nan 8.310 nan 0.000 0.467 146 L N -0.397 120.872 121.223 0.077 0.000 2.333 146 L HA 1.031 5.371 4.340 -0.000 0.000 0.269 146 L C -0.319 176.600 176.870 0.082 0.000 1.010 146 L CA -0.584 54.385 54.840 0.216 0.000 0.818 146 L CB 1.794 44.079 42.059 0.377 0.000 1.306 146 L HN 1.044 nan 8.230 nan 0.000 0.430 147 S N -0.848 114.893 115.700 0.069 0.000 2.579 147 S HA 0.787 5.257 4.470 -0.000 0.000 0.272 147 S C 0.359 174.977 174.600 0.029 0.000 1.141 147 S CA -0.243 57.972 58.200 0.026 0.000 0.843 147 S CB 1.169 64.366 63.200 -0.005 0.000 1.122 147 S HN 2.244 nan 8.310 nan 0.000 0.468 148 G N -0.194 108.614 108.800 0.012 0.000 2.147 148 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 148 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 148 G C -0.338 174.565 174.900 0.006 0.000 1.005 148 G CA 0.268 45.372 45.100 0.007 0.000 0.713 148 G HN 1.393 nan 8.290 nan 0.000 0.515 149 L N 2.059 123.283 121.223 0.002 0.000 2.268 149 L HA 0.715 5.055 4.340 -0.000 0.000 0.289 149 L C 0.210 177.041 176.870 -0.065 0.000 1.064 149 L CA -0.225 54.604 54.840 -0.018 0.000 0.824 149 L CB 0.976 43.028 42.059 -0.011 0.000 1.202 149 L HN 0.065 nan 8.230 nan 0.000 0.433 150 T N 5.637 120.153 114.554 -0.065 0.000 2.758 150 T HA 0.664 5.014 4.350 -0.000 0.000 0.285 150 T C -0.408 174.219 174.700 -0.121 0.000 0.981 150 T CA -0.314 61.737 62.100 -0.083 0.000 0.965 150 T CB 1.096 69.941 68.868 -0.038 0.000 0.927 150 T HN 0.547 nan 8.240 nan 0.000 0.448 151 V N 2.210 122.000 119.914 -0.207 0.000 3.102 151 V HA 0.923 5.043 4.120 -0.000 0.000 0.312 151 V C -1.181 174.814 176.094 -0.164 0.000 1.135 151 V CA -1.200 60.936 62.300 -0.274 0.000 1.022 151 V CB 2.151 33.570 31.823 -0.673 0.000 1.056 151 V HN 0.819 nan 8.190 nan 0.000 0.436 152 L N 1.969 123.198 121.223 0.009 0.000 2.513 152 L HA 0.739 5.079 4.340 -0.000 0.000 0.261 152 L C -0.971 176.040 176.870 0.235 0.000 0.945 152 L CA -0.514 54.389 54.840 0.105 0.000 0.848 152 L CB 2.084 44.099 42.059 -0.073 0.000 1.334 152 L HN 1.062 nan 8.230 nan 0.000 0.407 153 K N 1.277 121.793 120.400 0.192 0.000 2.316 153 K HA 0.513 4.833 4.320 -0.000 0.000 0.251 153 K C -0.147 176.386 176.600 -0.111 0.000 0.934 153 K CA -0.246 56.033 56.287 -0.012 0.000 0.802 153 K CB 1.960 34.329 32.500 -0.218 0.000 1.171 153 K HN 0.541 nan 8.250 nan 0.000 0.426 154 S N 0.635 116.267 115.700 -0.114 0.000 2.548 154 S HA 0.028 4.498 4.470 -0.000 0.000 0.215 154 S C 0.617 175.154 174.600 -0.106 0.000 0.976 154 S CA 0.240 58.349 58.200 -0.151 0.000 0.908 154 S CB 0.065 63.194 63.200 -0.119 0.000 0.781 154 S HN 0.782 nan 8.310 nan 0.000 0.519 155 T N 0.473 114.980 114.554 -0.078 0.000 2.665 155 T HA 0.441 4.791 4.350 -0.000 0.000 0.303 155 T C -1.488 173.181 174.700 -0.052 0.000 1.334 155 T CA -0.405 61.675 62.100 -0.034 0.000 1.011 155 T CB 0.450 69.317 68.868 -0.002 0.000 1.573 155 T HN 0.027 nan 8.240 nan 0.000 0.492 156 N N 0.314 119.007 118.700 -0.011 0.000 2.758 156 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 156 N C -1.086 174.392 175.510 -0.053 0.000 1.076 156 N CA 1.398 54.435 53.050 -0.022 0.000 0.696 156 N CB -1.234 37.220 38.487 -0.055 0.000 0.979 156 N HN 0.652 nan 8.380 nan 0.000 0.550 157 S N -0.517 115.177 115.700 -0.011 0.000 2.547 157 S HA 0.665 5.135 4.470 -0.000 0.000 0.281 157 S C -1.063 173.585 174.600 0.080 0.000 1.118 157 S CA -0.620 57.579 58.200 -0.002 0.000 0.947 157 S CB 1.383 64.561 63.200 -0.038 0.000 1.053 157 S HN 0.195 nan 8.310 nan 0.000 0.482 158 Q N 2.007 121.865 119.800 0.098 0.000 2.451 158 Q HA 0.631 4.971 4.340 -0.000 0.000 0.281 158 Q C -1.885 174.208 176.000 0.154 0.000 1.099 158 Q CA -0.830 55.057 55.803 0.140 0.000 0.806 158 Q CB 2.526 31.381 28.738 0.196 0.000 1.419 158 Q HN 0.628 nan 8.270 nan 0.000 0.427 159 F N 3.114 123.016 119.950 -0.079 0.000 3.287 159 F HA 0.425 4.952 4.527 0.000 0.000 0.379 159 F C -1.963 173.847 175.800 0.017 0.000 1.268 159 F CA -0.412 57.525 58.000 -0.105 0.000 1.220 159 F CB 0.872 39.840 39.000 -0.053 0.000 1.687 159 F HN 0.618 nan 8.300 nan 0.000 0.648 160 W N 2.967 123.930 121.300 -0.561 0.000 3.047 160 W HA 0.635 5.295 4.660 -0.001 0.000 0.341 160 W C 0.370 176.560 176.519 -0.549 0.000 1.225 160 W CA -1.391 55.566 57.345 -0.647 0.000 1.150 160 W CB 1.104 29.967 29.460 -0.996 0.000 1.470 160 W HN 1.120 nan 8.180 nan 0.000 0.578 161 G N 0.819 109.495 108.800 -0.206 0.000 2.148 161 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 161 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 161 G C -0.336 174.376 174.900 -0.314 0.000 0.981 161 G CA 0.356 45.351 45.100 -0.174 0.000 0.670 161 G HN 0.874 nan 8.290 nan 0.000 0.528 162 F N -0.907 118.841 119.950 -0.336 0.000 2.378 162 F HA 0.741 5.269 4.527 0.000 0.000 0.319 162 F C 0.878 176.626 175.800 -0.087 0.000 1.155 162 F CA -1.905 55.950 58.000 -0.242 0.000 1.157 162 F CB 0.527 39.348 39.000 -0.298 0.000 1.252 162 F HN 0.109 nan 8.300 nan 0.000 0.550 163 L N 2.486 123.818 121.223 0.181 0.000 2.540 163 L HA 0.203 4.543 4.340 -0.000 0.000 0.276 163 L C -0.339 176.632 176.870 0.167 0.000 1.212 163 L CA 0.264 55.177 54.840 0.120 0.000 0.893 163 L CB 0.130 42.263 42.059 0.123 0.000 1.138 163 L HN 0.700 nan 8.230 nan 0.000 0.491 164 R N 4.266 124.806 120.500 0.066 0.000 2.439 164 R HA 0.442 4.782 4.340 -0.000 0.000 0.310 164 R C -1.287 175.062 176.300 0.082 0.000 0.955 164 R CA -0.783 55.365 56.100 0.079 0.000 0.853 164 R CB 1.553 31.846 30.300 -0.011 0.000 1.171 164 R HN 0.739 nan 8.270 nan 0.000 0.449 165 D N 0.427 120.897 120.400 0.117 0.000 3.009 165 D HA -0.040 4.600 4.640 -0.000 0.000 0.318 165 D C 0.569 176.913 176.300 0.075 0.000 1.273 165 D CA -0.670 53.392 54.000 0.104 0.000 1.001 165 D CB 0.102 40.994 40.800 0.154 0.000 1.411 165 D HN 0.375 nan 8.370 nan 0.000 0.577 166 E N -0.467 119.739 120.200 0.011 0.000 2.478 166 E HA -0.137 4.213 4.350 -0.000 0.000 0.198 166 E C 0.515 176.939 176.600 -0.294 0.000 1.046 166 E CA 0.775 57.082 56.400 -0.155 0.000 0.870 166 E CB -0.502 29.052 29.700 -0.243 0.000 0.818 166 E HN 0.572 nan 8.360 nan 0.000 0.527 167 Y N 1.295 121.619 120.300 0.040 0.000 2.457 167 Y HA 0.187 4.737 4.550 -0.000 0.000 0.263 167 Y C 0.587 176.518 175.900 0.052 0.000 1.164 167 Y CA 0.231 58.356 58.100 0.041 0.000 1.274 167 Y CB 0.701 39.184 38.460 0.038 0.000 1.097 167 Y HN -0.149 nan 8.280 nan 0.000 0.523 168 T N -0.003 114.652 114.554 0.167 0.000 2.767 168 T HA 0.227 4.576 4.350 -0.000 0.000 0.284 168 T C 1.060 175.832 174.700 0.120 0.000 0.973 168 T CA -0.105 62.096 62.100 0.168 0.000 0.996 168 T CB 1.312 70.305 68.868 0.209 0.000 0.927 168 T HN 0.334 nan 8.240 nan 0.000 0.456 169 T N 0.322 114.942 114.554 0.110 0.000 2.975 169 T HA 0.225 4.575 4.350 -0.000 0.000 0.261 169 T C 0.555 175.311 174.700 0.093 0.000 0.984 169 T CA -0.446 61.700 62.100 0.077 0.000 0.911 169 T CB -0.086 68.805 68.868 0.038 0.000 1.127 169 T HN 0.313 nan 8.240 nan 0.000 0.514 170 L N 3.144 124.447 121.223 0.132 0.000 2.513 170 L HA 0.317 4.657 4.340 -0.000 0.000 0.272 170 L C 0.011 177.051 176.870 0.283 0.000 1.187 170 L CA 0.035 54.960 54.840 0.143 0.000 0.895 170 L CB 0.178 42.273 42.059 0.061 0.000 1.147 170 L HN 0.076 nan 8.230 nan 0.000 0.483 171 K N 4.709 125.230 120.400 0.201 0.000 2.218 171 K HA 0.212 4.532 4.320 -0.000 0.000 0.276 171 K C -0.217 176.560 176.600 0.294 0.000 1.022 171 K CA -0.534 55.879 56.287 0.211 0.000 0.946 171 K CB 0.683 33.268 32.500 0.142 0.000 1.000 171 K HN 0.629 nan 8.250 nan 0.000 0.468 172 E N 0.915 121.232 120.200 0.194 0.000 2.398 172 E HA 0.012 4.362 4.350 -0.000 0.000 0.263 172 E C -0.233 176.365 176.600 -0.003 0.000 1.046 172 E CA 0.416 56.843 56.400 0.044 0.000 0.908 172 E CB 1.001 30.564 29.700 -0.227 0.000 0.963 172 E HN 0.335 nan 8.360 nan 0.000 0.431 173 T N 1.572 116.033 114.554 -0.155 0.000 2.916 173 T HA 0.268 4.618 4.350 -0.000 0.000 0.305 173 T C -0.806 173.822 174.700 -0.120 0.000 1.119 173 T CA -0.641 61.475 62.100 0.027 0.000 1.008 173 T CB 0.623 69.606 68.868 0.192 0.000 1.129 173 T HN 0.553 nan 8.240 nan 0.000 0.480 174 W N 2.006 123.433 121.300 0.212 0.000 3.005 174 W HA 0.304 4.964 4.660 -0.000 0.000 0.374 174 W C 0.029 176.647 176.519 0.165 0.000 1.076 174 W CA -0.319 57.150 57.345 0.207 0.000 1.794 174 W CB 0.654 30.151 29.460 0.061 0.000 1.113 174 W HN 0.579 nan 8.180 nan 0.000 0.584 175 D N 0.945 121.531 120.400 0.310 0.000 2.419 175 D HA 0.162 4.802 4.640 -0.000 0.000 0.219 175 D C -0.562 175.854 176.300 0.192 0.000 1.349 175 D CA -0.013 54.118 54.000 0.219 0.000 0.964 175 D CB 0.987 41.911 40.800 0.206 0.000 1.463 175 D HN 0.047 nan 8.370 nan 0.000 0.573 176 R N 2.062 122.646 120.500 0.139 0.000 2.817 176 R HA 0.684 5.024 4.340 -0.000 0.000 0.268 176 R C -0.622 175.689 176.300 0.019 0.000 1.027 176 R CA -0.953 55.221 56.100 0.123 0.000 0.928 176 R CB 0.934 31.328 30.300 0.157 0.000 1.228 176 R HN 0.143 nan 8.270 nan 0.000 0.469 177 I N 1.340 121.881 120.570 -0.048 0.000 2.519 177 I HA 0.188 4.358 4.170 -0.000 0.000 0.287 177 I C -0.547 175.533 176.117 -0.061 0.000 1.047 177 I CA -0.735 60.467 61.300 -0.163 0.000 1.381 177 I CB 1.243 39.009 38.000 -0.390 0.000 1.417 177 I HN 0.393 nan 8.210 nan 0.000 0.540 178 L N 6.197 127.382 121.223 -0.064 0.000 2.376 178 L HA 0.595 4.935 4.340 -0.000 0.000 0.275 178 L C -0.665 176.275 176.870 0.117 0.000 0.987 178 L CA 0.251 55.108 54.840 0.030 0.000 0.828 178 L CB 1.693 43.759 42.059 0.011 0.000 1.249 178 L HN 0.568 nan 8.230 nan 0.000 0.409 179 S N 3.012 118.770 115.700 0.097 0.000 2.540 179 S HA 0.885 5.355 4.470 -0.000 0.000 0.275 179 S C -0.967 173.654 174.600 0.034 0.000 1.123 179 S CA -0.146 58.101 58.200 0.079 0.000 0.907 179 S CB 1.589 64.826 63.200 0.061 0.000 1.081 179 S HN 0.915 nan 8.310 nan 0.000 0.476 180 T N 1.756 116.286 114.554 -0.041 0.000 2.769 180 T HA 0.491 4.841 4.350 -0.000 0.000 0.306 180 T C -2.427 172.219 174.700 -0.090 0.000 1.400 180 T CA -0.604 61.458 62.100 -0.062 0.000 1.007 180 T CB 1.460 70.299 68.868 -0.050 0.000 1.392 180 T HN 0.589 nan 8.240 nan 0.000 0.500 181 D N 2.066 122.431 120.400 -0.059 0.000 2.381 181 D HA 0.451 5.091 4.640 -0.000 0.000 0.235 181 D C -0.270 176.014 176.300 -0.027 0.000 1.068 181 D CA -0.148 53.823 54.000 -0.049 0.000 0.832 181 D CB 1.836 42.618 40.800 -0.030 0.000 1.101 181 D HN 0.309 nan 8.370 nan 0.000 0.515 182 V N 2.524 122.422 119.914 -0.027 0.000 2.488 182 V HA 0.140 4.260 4.120 -0.000 0.000 0.277 182 V C 0.314 176.430 176.094 0.037 0.000 1.046 182 V CA -0.144 62.175 62.300 0.032 0.000 0.986 182 V CB 1.406 33.254 31.823 0.042 0.000 0.989 182 V HN 0.441 nan 8.190 nan 0.000 0.475 183 D N 3.955 124.383 120.400 0.046 0.000 2.471 183 D HA 0.638 5.278 4.640 -0.000 0.000 0.245 183 D C -0.599 175.658 176.300 -0.073 0.000 1.116 183 D CA -0.166 53.833 54.000 -0.003 0.000 0.853 183 D CB 1.836 42.632 40.800 -0.006 0.000 1.123 183 D HN 0.695 nan 8.370 nan 0.000 0.540 184 A N 2.903 125.638 122.820 -0.143 0.000 2.356 184 A HA 0.710 5.030 4.320 -0.000 0.000 0.310 184 A C -0.522 176.954 177.584 -0.181 0.000 1.075 184 A CA -0.573 51.239 52.037 -0.375 0.000 0.746 184 A CB 1.618 20.276 19.000 -0.570 0.000 1.221 184 A HN 0.380 nan 8.150 nan 0.000 0.443 185 T N 2.220 116.655 114.554 -0.198 0.000 2.848 185 T HA 0.611 4.961 4.350 -0.000 0.000 0.285 185 T C -1.028 173.635 174.700 -0.061 0.000 0.995 185 T CA -0.070 61.880 62.100 -0.250 0.000 0.970 185 T CB 0.631 69.378 68.868 -0.202 0.000 0.976 185 T HN 0.741 nan 8.240 nan 0.000 0.441 186 W N 2.099 123.310 121.300 -0.149 0.000 2.587 186 W HA 0.744 5.404 4.660 0.000 0.000 0.324 186 W C -0.444 175.930 176.519 -0.242 0.000 1.040 186 W CA -1.192 56.012 57.345 -0.235 0.000 1.222 186 W CB 0.797 30.060 29.460 -0.328 0.000 1.381 186 W HN 0.526 nan 8.180 nan 0.000 0.483 187 Q N 2.900 122.635 119.800 -0.109 0.000 2.314 187 Q HA 0.353 4.693 4.340 -0.000 0.000 0.259 187 Q C -1.046 174.883 176.000 -0.119 0.000 0.951 187 Q CA -0.526 55.227 55.803 -0.083 0.000 0.909 187 Q CB 1.033 29.750 28.738 -0.034 0.000 1.236 187 Q HN 0.630 nan 8.270 nan 0.000 0.444 188 W N 3.446 124.781 121.300 0.058 0.000 2.184 188 W HA 0.209 4.869 4.660 0.000 0.000 0.338 188 W C 0.280 176.682 176.519 -0.195 0.000 1.257 188 W CA -0.401 56.945 57.345 0.001 0.000 1.243 188 W CB 0.547 30.084 29.460 0.128 0.000 1.122 188 W HN 0.526 nan 8.180 nan 0.000 0.585 189 K N 2.352 122.722 120.400 -0.050 0.000 2.469 189 K HA -0.075 4.245 4.320 -0.000 0.000 0.274 189 K C 0.424 176.742 176.600 -0.471 0.000 0.983 189 K CA -0.437 55.730 56.287 -0.202 0.000 0.974 189 K CB 0.404 32.806 32.500 -0.163 0.000 0.913 189 K HN 0.494 nan 8.250 nan 0.000 0.493 190 N N 1.754 120.290 118.700 -0.273 0.000 2.412 190 N HA -0.048 4.692 4.740 -0.000 0.000 0.254 190 N C -1.222 174.109 175.510 -0.299 0.000 1.232 190 N CA 0.141 53.059 53.050 -0.221 0.000 0.880 190 N CB 0.189 38.637 38.487 -0.065 0.000 1.076 190 N HN 0.357 nan 8.380 nan 0.000 0.458 191 F N 0.488 120.497 119.950 0.098 0.000 2.458 191 F HA 0.201 4.728 4.527 0.000 0.000 0.330 191 F C 1.744 177.586 175.800 0.070 0.000 1.082 191 F CA -0.821 57.237 58.000 0.097 0.000 0.995 191 F CB 1.700 40.763 39.000 0.105 0.000 1.170 191 F HN 0.528 nan 8.300 nan 0.000 0.478 192 S N 0.005 115.868 115.700 0.272 0.000 2.461 192 S HA 0.474 4.944 4.470 -0.000 0.000 0.228 192 S C 0.768 175.442 174.600 0.124 0.000 1.005 192 S CA 0.521 58.813 58.200 0.153 0.000 0.942 192 S CB -0.288 62.983 63.200 0.118 0.000 0.776 192 S HN 1.083 nan 8.310 nan 0.000 0.514 193 G N -0.159 108.722 108.800 0.135 0.000 2.323 193 G HA2 0.340 4.300 3.960 -0.000 0.000 0.291 193 G HA3 0.340 4.300 3.960 -0.000 0.000 0.291 193 G C -0.088 174.833 174.900 0.034 0.000 1.278 193 G CA -0.342 44.802 45.100 0.074 0.000 0.860 193 G HN 0.133 nan 8.290 nan 0.000 0.504 194 L N 0.207 121.428 121.223 -0.003 0.000 2.083 194 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 194 L C 3.054 179.891 176.870 -0.055 0.000 1.083 194 L CA 2.286 57.101 54.840 -0.041 0.000 0.752 194 L CB -0.140 41.893 42.059 -0.042 0.000 0.899 194 L HN 0.805 nan 8.230 nan 0.000 0.433 195 Q N -0.083 119.696 119.800 -0.035 0.000 2.096 195 Q HA -0.302 4.038 4.340 -0.000 0.000 0.204 195 Q C 2.044 178.002 176.000 -0.070 0.000 0.982 195 Q CA 2.089 57.864 55.803 -0.046 0.000 0.850 195 Q CB -0.018 28.703 28.738 -0.028 0.000 0.901 195 Q HN 0.500 nan 8.270 nan 0.000 0.422 196 E N -0.767 119.412 120.200 -0.035 0.000 2.072 196 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 196 E C 1.995 178.487 176.600 -0.181 0.000 0.985 196 E CA 1.218 57.601 56.400 -0.027 0.000 0.801 196 E CB 0.159 29.956 29.700 0.162 0.000 0.750 196 E HN 0.255 nan 8.360 nan 0.000 0.452 197 V N 1.271 121.014 119.914 -0.285 0.000 2.287 197 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 197 V C 2.429 178.406 176.094 -0.196 0.000 1.053 197 V CA 2.092 64.134 62.300 -0.430 0.000 1.027 197 V CB -0.568 31.060 31.823 -0.325 0.000 0.646 197 V HN 0.270 nan 8.190 nan 0.000 0.447 198 R N 0.715 121.129 120.500 -0.143 0.000 2.105 198 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 198 R C 2.584 178.790 176.300 -0.156 0.000 1.135 198 R CA 1.741 57.776 56.100 -0.107 0.000 0.967 198 R CB -0.583 29.664 30.300 -0.088 0.000 0.861 198 R HN 0.718 nan 8.270 nan 0.000 0.442 199 S N 0.012 115.570 115.700 -0.238 0.000 2.442 199 S HA -0.132 4.338 4.470 -0.000 0.000 0.236 199 S C 1.302 175.611 174.600 -0.485 0.000 1.007 199 S CA 0.906 58.897 58.200 -0.348 0.000 0.965 199 S CB -0.165 62.789 63.200 -0.412 0.000 0.773 199 S HN 0.397 nan 8.310 nan 0.000 0.504 200 H N 0.068 118.978 119.070 -0.266 0.000 2.594 200 H HA 0.399 4.955 4.556 -0.000 0.000 0.279 200 H C 1.801 176.763 175.328 -0.610 0.000 1.042 200 H CA 0.085 55.878 56.048 -0.424 0.000 1.177 200 H CB 0.147 29.576 29.762 -0.555 0.000 1.524 200 H HN 0.256 nan 8.280 nan 0.000 0.537 201 V N 2.081 121.853 119.914 -0.237 0.000 2.278 201 V HA -0.224 3.896 4.120 -0.000 0.000 0.251 201 V C -0.425 175.614 176.094 -0.092 0.000 1.062 201 V CA 2.132 64.393 62.300 -0.065 0.000 1.038 201 V CB -1.064 30.776 31.823 0.028 0.000 0.646 201 V HN 0.357 nan 8.190 nan 0.000 0.447 202 P HA -0.128 nan 4.420 nan 0.000 0.220 202 P C 1.428 178.709 177.300 -0.032 0.000 1.148 202 P CA 1.231 64.312 63.100 -0.031 0.000 0.803 202 P CB -0.091 31.595 31.700 -0.023 0.000 0.782 203 K N -1.803 118.496 120.400 -0.169 0.000 2.288 203 K HA -0.048 4.272 4.320 -0.000 0.000 0.201 203 K C 1.641 178.270 176.600 0.048 0.000 1.048 203 K CA 0.986 57.220 56.287 -0.088 0.000 0.956 203 K CB -0.430 31.981 32.500 -0.149 0.000 0.746 203 K HN 0.145 nan 8.250 nan 0.000 0.461 204 F N 1.964 121.989 119.950 0.124 0.000 2.098 204 F HA -0.137 4.390 4.527 -0.000 0.000 0.294 204 F C 2.012 178.017 175.800 0.342 0.000 1.107 204 F CA 1.145 59.272 58.000 0.213 0.000 1.234 204 F CB -0.586 38.420 39.000 0.010 0.000 1.002 204 F HN -0.026 nan 8.300 nan 0.000 0.472 205 D N 0.056 120.701 120.400 0.408 0.000 2.144 205 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 205 D C 2.331 178.882 176.300 0.417 0.000 0.978 205 D CA 1.352 55.580 54.000 0.381 0.000 0.833 205 D CB -0.598 40.347 40.800 0.241 0.000 0.961 205 D HN 0.207 nan 8.370 nan 0.000 0.470 206 A N 0.179 123.171 122.820 0.286 0.000 1.933 206 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 206 A C 2.336 180.022 177.584 0.170 0.000 1.175 206 A CA 1.913 54.069 52.037 0.199 0.000 0.628 206 A CB -0.708 18.369 19.000 0.128 0.000 0.814 206 A HN 0.206 nan 8.150 nan 0.000 0.444 207 T N -1.948 112.757 114.554 0.250 0.000 2.896 207 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 207 T C 1.453 176.105 174.700 -0.081 0.000 1.050 207 T CA 1.150 63.295 62.100 0.076 0.000 1.140 207 T CB -0.307 68.704 68.868 0.238 0.000 0.877 207 T HN 0.755 nan 8.240 nan 0.000 0.457 208 W N 2.471 123.846 121.300 0.125 0.000 2.335 208 W HA -0.138 4.522 4.660 0.000 0.000 0.311 208 W C 2.477 178.998 176.519 0.003 0.000 1.213 208 W CA 1.417 58.863 57.345 0.169 0.000 1.274 208 W CB -0.558 29.151 29.460 0.416 0.000 1.148 208 W HN 0.213 nan 8.180 nan 0.000 0.498 209 A N -0.221 122.581 122.820 -0.031 0.000 1.902 209 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 209 A C 1.912 179.287 177.584 -0.348 0.000 1.181 209 A CA 2.412 54.241 52.037 -0.346 0.000 0.623 209 A CB -1.370 17.648 19.000 0.030 0.000 0.818 209 A HN 0.348 nan 8.150 nan 0.000 0.443 210 T N 0.176 114.585 114.554 -0.242 0.000 2.777 210 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 210 T C 2.247 176.749 174.700 -0.331 0.000 1.040 210 T CA 1.462 63.418 62.100 -0.241 0.000 1.141 210 T CB -0.432 68.322 68.868 -0.189 0.000 0.868 210 T HN 0.591 nan 8.240 nan 0.000 0.444 211 A N 1.623 124.140 122.820 -0.505 0.000 1.908 211 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 211 A C 2.299 179.662 177.584 -0.369 0.000 1.181 211 A CA 1.822 53.529 52.037 -0.551 0.000 0.627 211 A CB -0.583 17.751 19.000 -1.111 0.000 0.818 211 A HN 0.396 nan 8.150 nan 0.000 0.445 212 R N -0.486 119.727 120.500 -0.478 0.000 2.073 212 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 212 R C 2.310 178.463 176.300 -0.246 0.000 1.134 212 R CA 1.754 57.619 56.100 -0.392 0.000 0.952 212 R CB -0.291 29.608 30.300 -0.669 0.000 0.850 212 R HN 0.747 nan 8.270 nan 0.000 0.433 213 E N -0.262 119.787 120.200 -0.251 0.000 2.051 213 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 213 E C 1.834 178.372 176.600 -0.103 0.000 0.991 213 E CA 1.532 57.840 56.400 -0.153 0.000 0.799 213 E CB 0.115 29.731 29.700 -0.139 0.000 0.748 213 E HN 0.202 nan 8.360 nan 0.000 0.449 214 V N 0.803 120.647 119.914 -0.116 0.000 2.358 214 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 214 V C 2.388 178.461 176.094 -0.034 0.000 1.047 214 V CA 2.125 64.379 62.300 -0.076 0.000 1.035 214 V CB -0.702 31.064 31.823 -0.095 0.000 0.658 214 V HN 0.387 nan 8.190 nan 0.000 0.452 215 T N 0.542 115.084 114.554 -0.020 0.000 2.652 215 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 215 T C 1.876 176.599 174.700 0.038 0.000 1.039 215 T CA 1.789 63.912 62.100 0.038 0.000 1.153 215 T CB -0.324 68.591 68.868 0.077 0.000 0.863 215 T HN 0.290 nan 8.240 nan 0.000 0.428 216 L N 0.585 121.810 121.223 0.002 0.000 2.027 216 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 216 L C 2.727 179.647 176.870 0.084 0.000 1.074 216 L CA 1.439 56.298 54.840 0.033 0.000 0.745 216 L CB -0.479 41.572 42.059 -0.013 0.000 0.898 216 L HN 0.220 nan 8.230 nan 0.000 0.433 217 K N -0.313 120.105 120.400 0.031 0.000 2.057 217 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 217 K C 1.996 178.615 176.600 0.031 0.000 1.049 217 K CA 1.864 58.165 56.287 0.024 0.000 0.931 217 K CB -0.038 32.458 32.500 -0.007 0.000 0.714 217 K HN 0.188 nan 8.250 nan 0.000 0.440 218 T N 0.742 115.314 114.554 0.030 0.000 2.777 218 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 218 T C 1.361 176.083 174.700 0.037 0.000 1.040 218 T CA 1.304 63.412 62.100 0.014 0.000 1.141 218 T CB -0.361 68.500 68.868 -0.011 0.000 0.868 218 T HN 0.295 nan 8.240 nan 0.000 0.444 219 F N 2.257 122.173 119.950 -0.057 0.000 2.095 219 F HA -0.046 4.481 4.527 0.000 0.000 0.298 219 F C 2.439 178.215 175.800 -0.039 0.000 1.104 219 F CA 1.196 59.165 58.000 -0.052 0.000 1.232 219 F CB -0.583 38.389 39.000 -0.047 0.000 0.987 219 F HN 0.138 nan 8.300 nan 0.000 0.475 220 A N -0.358 122.501 122.820 0.066 0.000 1.930 220 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 220 A C 2.063 179.589 177.584 -0.097 0.000 1.175 220 A CA 1.814 53.833 52.037 -0.030 0.000 0.627 220 A CB -0.641 18.399 19.000 0.067 0.000 0.815 220 A HN 0.582 nan 8.150 nan 0.000 0.443 221 E N -0.661 119.500 120.200 -0.064 0.000 2.364 221 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 221 E C -0.309 176.251 176.600 -0.067 0.000 0.990 221 E CA -0.112 56.255 56.400 -0.054 0.000 0.886 221 E CB 0.114 29.798 29.700 -0.027 0.000 0.866 221 E HN 0.501 nan 8.360 nan 0.000 0.493 222 D N 1.484 121.830 120.400 -0.090 0.000 2.383 222 D HA -0.021 4.619 4.640 -0.000 0.000 0.252 222 D C -0.457 175.790 176.300 -0.090 0.000 1.166 222 D CA 0.149 54.103 54.000 -0.077 0.000 0.879 222 D CB 0.311 41.066 40.800 -0.075 0.000 1.164 222 D HN -0.083 nan 8.370 nan 0.000 0.462 223 N N 2.855 121.530 118.700 -0.042 0.000 2.508 223 N HA 0.022 4.762 4.740 -0.000 0.000 0.253 223 N C -0.682 174.820 175.510 -0.013 0.000 1.145 223 N CA -0.312 52.726 53.050 -0.020 0.000 0.973 223 N CB 0.189 38.691 38.487 0.025 0.000 1.305 223 N HN 0.177 nan 8.380 nan 0.000 0.506 224 S N 2.695 118.367 115.700 -0.047 0.000 2.510 224 S HA 0.228 4.697 4.470 -0.000 0.000 0.279 224 S C 1.177 175.768 174.600 -0.016 0.000 1.284 224 S CA -0.488 57.683 58.200 -0.047 0.000 1.059 224 S CB 0.999 64.145 63.200 -0.089 0.000 0.901 224 S HN 0.642 nan 8.310 nan 0.000 0.491 225 A N 4.042 126.843 122.820 -0.032 0.000 2.123 225 A HA 0.410 4.730 4.320 -0.000 0.000 0.214 225 A C 0.780 178.356 177.584 -0.012 0.000 1.152 225 A CA 0.677 52.663 52.037 -0.085 0.000 0.728 225 A CB -0.394 18.522 19.000 -0.141 0.000 0.814 225 A HN 1.554 nan 8.150 nan 0.000 0.464 226 S N -4.018 111.697 115.700 0.026 0.000 2.688 226 S HA 0.227 4.697 4.470 -0.000 0.000 0.269 226 S C 0.342 174.928 174.600 -0.024 0.000 1.060 226 S CA -0.033 58.203 58.200 0.059 0.000 0.844 226 S CB 0.382 63.669 63.200 0.146 0.000 1.095 226 S HN 0.302 nan 8.310 nan 0.000 0.466 227 V N 1.599 121.467 119.914 -0.076 0.000 2.343 227 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 227 V C 2.753 178.827 176.094 -0.033 0.000 1.051 227 V CA 2.578 64.846 62.300 -0.053 0.000 1.036 227 V CB -1.260 30.518 31.823 -0.074 0.000 0.654 227 V HN 0.876 nan 8.190 nan 0.000 0.451 228 Q N 0.289 120.074 119.800 -0.024 0.000 2.077 228 Q HA -0.187 4.152 4.340 -0.000 0.000 0.206 228 Q C 2.335 178.345 176.000 0.016 0.000 0.989 228 Q CA 2.314 58.116 55.803 -0.000 0.000 0.853 228 Q CB -0.691 28.049 28.738 0.003 0.000 0.907 228 Q HN 0.669 nan 8.270 nan 0.000 0.418 229 A N -0.485 122.336 122.820 0.003 0.000 1.897 229 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 229 A C 2.236 179.839 177.584 0.031 0.000 1.181 229 A CA 1.758 53.803 52.037 0.012 0.000 0.620 229 A CB -0.779 18.209 19.000 -0.019 0.000 0.821 229 A HN 0.374 nan 8.150 nan 0.000 0.443 230 T N 0.794 115.344 114.554 -0.008 0.000 2.777 230 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 230 T C 2.013 176.665 174.700 -0.081 0.000 1.040 230 T CA 1.886 63.967 62.100 -0.032 0.000 1.141 230 T CB -0.417 68.429 68.868 -0.037 0.000 0.868 230 T HN 0.735 nan 8.240 nan 0.000 0.444 231 M N -0.143 119.389 119.600 -0.113 0.000 2.229 231 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 231 M C 2.195 178.362 176.300 -0.221 0.000 1.063 231 M CA 1.577 56.697 55.300 -0.299 0.000 1.114 231 M CB -0.783 31.655 32.600 -0.271 0.000 1.387 231 M HN 0.163 nan 8.290 nan 0.000 0.420 232 Y N 1.663 121.878 120.300 -0.141 0.000 2.181 232 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 232 Y C 2.049 177.904 175.900 -0.075 0.000 1.146 232 Y CA 1.925 59.977 58.100 -0.079 0.000 1.164 232 Y CB -0.157 38.275 38.460 -0.046 0.000 0.982 232 Y HN 0.242 nan 8.280 nan 0.000 0.515 233 K N -0.395 119.985 120.400 -0.032 0.000 2.063 233 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 233 K C 2.074 178.579 176.600 -0.158 0.000 1.048 233 K CA 2.039 58.276 56.287 -0.084 0.000 0.928 233 K CB -0.268 32.221 32.500 -0.019 0.000 0.713 233 K HN 0.414 nan 8.250 nan 0.000 0.442 234 M N 0.347 119.834 119.600 -0.189 0.000 2.086 234 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 234 M C 2.502 178.745 176.300 -0.094 0.000 1.067 234 M CA 1.772 56.974 55.300 -0.164 0.000 1.116 234 M CB -0.435 31.967 32.600 -0.330 0.000 1.348 234 M HN 0.208 nan 8.290 nan 0.000 0.407 235 A N -0.078 122.670 122.820 -0.119 0.000 1.902 235 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 235 A C 1.983 179.460 177.584 -0.179 0.000 1.181 235 A CA 1.968 53.989 52.037 -0.026 0.000 0.623 235 A CB -0.812 18.171 19.000 -0.029 0.000 0.818 235 A HN 0.579 nan 8.150 nan 0.000 0.443 236 E N -0.247 119.745 120.200 -0.345 0.000 2.058 236 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 236 E C 2.159 178.657 176.600 -0.171 0.000 0.997 236 E CA 1.580 57.792 56.400 -0.314 0.000 0.801 236 E CB -0.170 29.295 29.700 -0.392 0.000 0.746 236 E HN 0.771 nan 8.360 nan 0.000 0.450 237 Q N 0.033 119.748 119.800 -0.143 0.000 2.079 237 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 237 Q C 2.346 178.277 176.000 -0.114 0.000 0.974 237 Q CA 1.419 57.158 55.803 -0.106 0.000 0.840 237 Q CB -0.060 28.624 28.738 -0.090 0.000 0.898 237 Q HN 0.413 nan 8.270 nan 0.000 0.430 238 I N 0.561 121.057 120.570 -0.124 0.000 2.226 238 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 238 I C 2.103 178.121 176.117 -0.164 0.000 1.100 238 I CA 1.072 62.272 61.300 -0.166 0.000 1.374 238 I CB -0.212 37.677 38.000 -0.185 0.000 1.057 238 I HN 0.200 nan 8.210 nan 0.000 0.413 239 L N 0.480 121.622 121.223 -0.134 0.000 2.131 239 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 239 L C 2.762 179.573 176.870 -0.098 0.000 1.092 239 L CA 1.173 55.943 54.840 -0.118 0.000 0.759 239 L CB -0.606 41.393 42.059 -0.099 0.000 0.903 239 L HN 0.250 nan 8.230 nan 0.000 0.435 240 A N -0.079 122.686 122.820 -0.092 0.000 1.969 240 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 240 A C 2.285 179.829 177.584 -0.067 0.000 1.169 240 A CA 1.104 53.100 52.037 -0.069 0.000 0.635 240 A CB -0.274 18.688 19.000 -0.063 0.000 0.810 240 A HN 0.358 nan 8.150 nan 0.000 0.445 241 R N -1.695 118.753 120.500 -0.087 0.000 2.280 241 R HA 0.103 4.443 4.340 -0.000 0.000 0.195 241 R C 0.116 176.370 176.300 -0.076 0.000 0.935 241 R CA 0.415 56.468 56.100 -0.079 0.000 1.033 241 R CB 0.251 30.494 30.300 -0.094 0.000 0.964 241 R HN 0.445 nan 8.270 nan 0.000 0.489 242 Q N 0.558 120.299 119.800 -0.097 0.000 2.444 242 Q HA 0.109 4.449 4.340 -0.000 0.000 0.251 242 Q C -0.074 175.879 176.000 -0.078 0.000 0.939 242 Q CA -0.195 55.557 55.803 -0.085 0.000 0.740 242 Q CB 1.344 29.994 28.738 -0.148 0.000 1.308 242 Q HN -0.156 nan 8.270 nan 0.000 0.461 243 Q N 2.869 122.652 119.800 -0.028 0.000 2.369 243 Q HA 0.003 4.343 4.340 -0.000 0.000 0.206 243 Q C 0.452 176.445 176.000 -0.011 0.000 0.963 243 Q CA 0.531 56.322 55.803 -0.020 0.000 0.894 243 Q CB 0.366 29.104 28.738 0.001 0.000 0.965 243 Q HN 0.565 nan 8.270 nan 0.000 0.475 244 L N 0.183 121.419 121.223 0.022 0.000 2.591 244 L HA 0.065 4.405 4.340 -0.000 0.000 0.228 244 L C 0.387 177.264 176.870 0.011 0.000 1.133 244 L CA 0.230 55.119 54.840 0.082 0.000 0.880 244 L CB -0.031 42.181 42.059 0.254 0.000 1.033 244 L HN 0.036 nan 8.230 nan 0.000 0.450 245 I N -0.252 120.211 120.570 -0.178 0.000 2.395 245 I HA 0.062 4.232 4.170 -0.000 0.000 0.289 245 I C 1.459 177.493 176.117 -0.137 0.000 1.023 245 I CA 0.261 61.394 61.300 -0.279 0.000 1.350 245 I CB 0.943 38.731 38.000 -0.353 0.000 1.409 245 I HN 0.265 nan 8.210 nan 0.000 0.507 246 E N 3.069 123.205 120.200 -0.106 0.000 2.166 246 E HA 0.022 4.372 4.350 -0.000 0.000 0.192 246 E C 0.122 176.692 176.600 -0.050 0.000 0.967 246 E CA 0.726 57.088 56.400 -0.062 0.000 0.840 246 E CB 0.499 30.172 29.700 -0.045 0.000 0.795 246 E HN 0.783 nan 8.360 nan 0.000 0.470 247 T N -1.670 112.853 114.554 -0.052 0.000 2.900 247 T HA 0.569 4.919 4.350 -0.000 0.000 0.303 247 T C -0.674 174.017 174.700 -0.016 0.000 1.142 247 T CA -0.874 61.211 62.100 -0.026 0.000 1.007 247 T CB 2.284 71.145 68.868 -0.012 0.000 1.156 247 T HN -0.169 nan 8.240 nan 0.000 0.490 248 V N 1.388 121.306 119.914 0.006 0.000 2.588 248 V HA 0.678 4.798 4.120 -0.000 0.000 0.304 248 V C -0.408 175.712 176.094 0.044 0.000 1.042 248 V CA -0.700 61.619 62.300 0.032 0.000 0.877 248 V CB 1.604 33.453 31.823 0.044 0.000 0.996 248 V HN 1.079 nan 8.190 nan 0.000 0.425 249 E N 2.980 123.177 120.200 -0.006 0.000 2.222 249 E HA 0.582 4.932 4.350 -0.000 0.000 0.267 249 E C -2.057 174.512 176.600 -0.052 0.000 0.884 249 E CA -0.564 55.848 56.400 0.020 0.000 0.764 249 E CB 1.911 31.606 29.700 -0.008 0.000 1.169 249 E HN 0.624 nan 8.360 nan 0.000 0.413 250 Y N 1.377 121.697 120.300 0.032 0.000 2.429 250 Y HA 0.395 4.945 4.550 0.000 0.000 0.342 250 Y C -0.184 175.727 175.900 0.018 0.000 1.004 250 Y CA -0.540 57.578 58.100 0.030 0.000 1.075 250 Y CB 2.471 40.949 38.460 0.029 0.000 1.214 250 Y HN 0.384 nan 8.280 nan 0.000 0.455 251 S N 4.689 120.483 115.700 0.156 0.000 2.707 251 S HA 0.700 5.170 4.470 -0.000 0.000 0.303 251 S C -1.703 172.949 174.600 0.086 0.000 1.132 251 S CA -0.537 57.717 58.200 0.091 0.000 1.046 251 S CB 0.091 63.313 63.200 0.037 0.000 1.004 251 S HN 0.616 nan 8.310 nan 0.000 0.483 252 L N 6.696 127.958 121.223 0.065 0.000 2.404 252 L HA 0.547 4.886 4.340 -0.000 0.000 0.272 252 L C -2.345 174.521 176.870 -0.006 0.000 0.980 252 L CA -2.120 52.743 54.840 0.038 0.000 0.836 252 L CB 2.555 44.641 42.059 0.045 0.000 1.238 252 L HN 0.481 nan 8.230 nan 0.000 0.408 253 P HA 0.061 nan 4.420 nan 0.000 0.275 253 P C -1.056 176.183 177.300 -0.101 0.000 1.228 253 P CA -0.413 62.649 63.100 -0.063 0.000 0.786 253 P CB 1.062 32.724 31.700 -0.063 0.000 0.927 254 N N 2.502 121.096 118.700 -0.176 0.000 2.527 254 N HA 0.108 4.848 4.740 -0.000 0.000 0.236 254 N C -0.700 174.486 175.510 -0.540 0.000 0.999 254 N CA -0.249 52.636 53.050 -0.275 0.000 0.935 254 N CB 0.042 38.388 38.487 -0.234 0.000 1.132 254 N HN 0.163 nan 8.380 nan 0.000 0.511 255 K N 3.465 123.694 120.400 -0.286 0.000 2.250 255 K HA 0.174 4.494 4.320 -0.000 0.000 0.285 255 K C -0.368 176.167 176.600 -0.109 0.000 1.097 255 K CA -0.544 55.613 56.287 -0.217 0.000 0.913 255 K CB 0.493 32.977 32.500 -0.027 0.000 1.179 255 K HN 0.486 nan 8.250 nan 0.000 0.462 256 H N 2.153 121.234 119.070 0.018 0.000 2.652 256 H HA 0.097 4.653 4.556 -0.000 0.000 0.349 256 H C -0.613 174.717 175.328 0.003 0.000 1.099 256 H CA 0.152 56.254 56.048 0.091 0.000 1.417 256 H CB 0.462 30.260 29.762 0.059 0.000 1.457 256 H HN 0.387 nan 8.280 nan 0.000 0.568 257 Y N 2.215 122.643 120.300 0.214 0.000 2.331 257 Y HA 0.189 4.739 4.550 -0.000 0.000 0.334 257 Y C -0.379 175.846 175.900 0.541 0.000 0.960 257 Y CA -0.681 57.547 58.100 0.214 0.000 1.130 257 Y CB 0.755 39.252 38.460 0.061 0.000 1.164 257 Y HN 0.390 nan 8.280 nan 0.000 0.458 258 F N 1.938 122.115 119.950 0.378 0.000 2.399 258 F HA 0.336 4.863 4.527 -0.000 0.000 0.334 258 F C 0.776 176.767 175.800 0.319 0.000 1.097 258 F CA -1.840 56.343 58.000 0.305 0.000 1.076 258 F CB 0.982 40.072 39.000 0.151 0.000 1.162 258 F HN 0.473 nan 8.300 nan 0.000 0.495 259 E N 2.541 122.933 120.200 0.320 0.000 2.418 259 E HA 0.189 4.539 4.350 -0.000 0.000 0.261 259 E C -0.690 175.905 176.600 -0.008 0.000 1.070 259 E CA 0.163 56.501 56.400 -0.103 0.000 0.931 259 E CB 0.897 30.533 29.700 -0.106 0.000 0.954 259 E HN 0.362 nan 8.360 nan 0.000 0.439 260 I N 2.150 122.662 120.570 -0.097 0.000 2.411 260 I HA 0.088 4.258 4.170 -0.000 0.000 0.284 260 I C -0.279 175.851 176.117 0.021 0.000 1.012 260 I CA -0.759 60.554 61.300 0.023 0.000 1.119 260 I CB 1.361 39.388 38.000 0.044 0.000 1.261 260 I HN 0.351 nan 8.210 nan 0.000 0.448 261 D N 7.212 127.664 120.400 0.087 0.000 2.339 261 D HA 0.186 4.826 4.640 -0.000 0.000 0.256 261 D C 0.283 176.691 176.300 0.179 0.000 1.214 261 D CA 0.278 54.342 54.000 0.106 0.000 0.877 261 D CB 1.206 42.088 40.800 0.137 0.000 1.111 261 D HN 0.483 nan 8.370 nan 0.000 0.478 262 L N 2.977 124.197 121.223 -0.005 0.000 2.857 262 L HA 0.022 4.362 4.340 -0.000 0.000 0.249 262 L C 2.100 178.700 176.870 -0.450 0.000 1.172 262 L CA -0.094 54.578 54.840 -0.280 0.000 0.980 262 L CB 0.131 42.045 42.059 -0.241 0.000 1.299 262 L HN 0.347 nan 8.230 nan 0.000 0.535 263 S N 0.241 115.849 115.700 -0.155 0.000 2.419 263 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 263 S C 1.783 176.337 174.600 -0.076 0.000 1.016 263 S CA 0.564 58.709 58.200 -0.092 0.000 0.974 263 S CB -0.522 62.684 63.200 0.010 0.000 0.786 263 S HN 0.695 nan 8.310 nan 0.000 0.492 264 W N 1.849 123.177 121.300 0.048 0.000 2.387 264 W HA 0.044 4.704 4.660 -0.000 0.000 0.272 264 W C 0.722 177.286 176.519 0.075 0.000 1.224 264 W CA 0.675 58.050 57.345 0.050 0.000 1.210 264 W CB -1.142 28.349 29.460 0.050 0.000 1.125 264 W HN 0.501 nan 8.180 nan 0.000 0.572 265 H N 1.981 120.577 119.070 -0.790 0.000 2.746 265 H HA 0.246 4.802 4.556 -0.000 0.000 0.269 265 H C 0.542 175.661 175.328 -0.348 0.000 1.248 265 H CA -0.479 55.161 56.048 -0.680 0.000 1.258 265 H CB -0.165 28.858 29.762 -1.233 0.000 1.441 265 H HN 0.002 nan 8.280 nan 0.000 0.508 266 K N 3.572 123.717 120.400 -0.426 0.000 3.069 266 K HA -0.215 4.105 4.320 -0.000 0.000 0.267 266 K C 0.874 177.370 176.600 -0.174 0.000 1.082 266 K CA 0.691 56.794 56.287 -0.307 0.000 0.782 266 K CB -1.609 30.654 32.500 -0.395 0.000 1.230 266 K HN 1.083 nan 8.250 nan 0.000 0.488 267 G N 0.085 108.803 108.800 -0.136 0.000 2.225 267 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.267 267 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.267 267 G C 0.047 174.894 174.900 -0.088 0.000 1.024 267 G CA 0.227 45.274 45.100 -0.087 0.000 0.784 267 G HN 0.233 nan 8.290 nan 0.000 0.507 268 L N 0.483 121.633 121.223 -0.122 0.000 2.499 268 L HA 0.323 4.663 4.340 -0.000 0.000 0.273 268 L C 0.499 177.320 176.870 -0.083 0.000 1.195 268 L CA 0.227 55.010 54.840 -0.096 0.000 0.882 268 L CB 0.770 42.764 42.059 -0.109 0.000 1.133 268 L HN 0.273 nan 8.230 nan 0.000 0.483 269 Q N 4.109 123.876 119.800 -0.055 0.000 2.368 269 Q HA 0.237 4.577 4.340 -0.000 0.000 0.256 269 Q C -0.224 175.751 176.000 -0.043 0.000 0.980 269 Q CA 0.043 55.822 55.803 -0.041 0.000 0.887 269 Q CB 0.982 29.705 28.738 -0.025 0.000 1.221 269 Q HN 0.565 nan 8.270 nan 0.000 0.458 270 N N 0.946 119.614 118.700 -0.053 0.000 2.301 270 N HA 0.012 4.752 4.740 -0.000 0.000 0.247 270 N C -1.127 174.318 175.510 -0.107 0.000 1.347 270 N CA 0.092 53.096 53.050 -0.077 0.000 0.844 270 N CB 0.895 39.327 38.487 -0.091 0.000 1.332 270 N HN 0.506 nan 8.380 nan 0.000 0.494 271 T N -4.015 110.504 114.554 -0.059 0.000 2.930 271 T HA 0.760 5.110 4.350 -0.000 0.000 0.290 271 T C 1.030 175.732 174.700 0.003 0.000 1.052 271 T CA -0.066 62.007 62.100 -0.046 0.000 1.017 271 T CB 1.651 70.509 68.868 -0.016 0.000 1.137 271 T HN 0.211 nan 8.240 nan 0.000 0.511 272 G N 2.279 111.103 108.800 0.041 0.000 2.651 272 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.315 272 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.315 272 G C 0.705 175.658 174.900 0.088 0.000 1.258 272 G CA 0.732 45.881 45.100 0.082 0.000 1.002 272 G HN 0.904 nan 8.290 nan 0.000 0.551 273 K N 1.253 121.695 120.400 0.069 0.000 2.360 273 K HA 0.049 4.369 4.320 -0.000 0.000 0.201 273 K C 2.001 178.636 176.600 0.058 0.000 1.046 273 K CA 1.631 57.958 56.287 0.066 0.000 0.945 273 K CB -0.401 32.124 32.500 0.042 0.000 0.750 273 K HN 0.537 nan 8.250 nan 0.000 0.464 274 N N -0.014 118.709 118.700 0.039 0.000 2.280 274 N HA 0.128 4.868 4.740 -0.000 0.000 0.192 274 N C -0.572 174.947 175.510 0.016 0.000 1.109 274 N CA -0.097 52.967 53.050 0.024 0.000 0.855 274 N CB 0.528 39.017 38.487 0.004 0.000 0.974 274 N HN 0.052 nan 8.380 nan 0.000 0.482 275 A N 0.871 123.706 122.820 0.024 0.000 2.491 275 A HA 0.107 4.427 4.320 -0.000 0.000 0.261 275 A C 0.655 178.293 177.584 0.090 0.000 1.101 275 A CA 0.226 52.226 52.037 -0.062 0.000 0.772 275 A CB 0.274 19.195 19.000 -0.132 0.000 1.043 275 A HN 0.318 nan 8.150 nan 0.000 0.501 276 E N 1.531 121.752 120.200 0.035 0.000 2.399 276 E HA 0.141 4.491 4.350 -0.000 0.000 0.206 276 E C -0.584 176.165 176.600 0.247 0.000 0.812 276 E CA 0.158 56.663 56.400 0.176 0.000 1.138 276 E CB 0.808 30.566 29.700 0.096 0.000 1.140 276 E HN 0.485 nan 8.360 nan 0.000 0.536 277 V N 2.248 122.208 119.914 0.077 0.000 2.398 277 V HA 0.365 4.485 4.120 -0.000 0.000 0.286 277 V C -0.878 175.249 176.094 0.054 0.000 1.026 277 V CA -0.360 62.026 62.300 0.143 0.000 0.868 277 V CB 0.757 32.620 31.823 0.067 0.000 0.982 277 V HN 0.036 nan 8.190 nan 0.000 0.443 278 F N 1.931 121.967 119.950 0.143 0.000 2.611 278 F HA 0.799 5.326 4.527 -0.000 0.000 0.324 278 F C 0.354 176.250 175.800 0.160 0.000 1.061 278 F CA -0.896 57.218 58.000 0.189 0.000 0.954 278 F CB 1.950 41.111 39.000 0.270 0.000 1.301 278 F HN 0.464 nan 8.300 nan 0.000 0.482 279 A N 2.792 125.816 122.820 0.339 0.000 2.273 279 A HA 0.692 5.012 4.320 -0.000 0.000 0.320 279 A C -2.775 174.795 177.584 -0.022 0.000 1.358 279 A CA -1.747 50.374 52.037 0.140 0.000 0.910 279 A CB -0.128 18.939 19.000 0.112 0.000 1.159 279 A HN 0.334 nan 8.150 nan 0.000 0.526 280 P HA 0.145 nan 4.420 nan 0.000 0.268 280 P C -0.693 176.329 177.300 -0.464 0.000 1.204 280 P CA 0.151 62.840 63.100 -0.684 0.000 0.768 280 P CB 0.579 31.866 31.700 -0.688 0.000 0.842 281 Q N 1.642 121.124 119.800 -0.531 0.000 2.314 281 Q HA 0.233 4.573 4.340 -0.000 0.000 0.259 281 Q C 0.827 176.655 176.000 -0.286 0.000 0.951 281 Q CA -0.150 55.399 55.803 -0.424 0.000 0.909 281 Q CB 1.462 29.831 28.738 -0.615 0.000 1.236 281 Q HN 0.373 nan 8.270 nan 0.000 0.444 282 S N 1.913 117.494 115.700 -0.198 0.000 2.406 282 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 282 S C 0.204 174.744 174.600 -0.101 0.000 1.020 282 S CA 1.287 59.406 58.200 -0.135 0.000 0.965 282 S CB 0.101 63.244 63.200 -0.095 0.000 0.798 282 S HN 0.793 nan 8.310 nan 0.000 0.488 283 D N -0.909 119.435 120.400 -0.093 0.000 2.648 283 D HA 0.441 5.081 4.640 -0.000 0.000 0.244 283 D C -3.120 173.161 176.300 -0.032 0.000 1.244 283 D CA -1.490 52.482 54.000 -0.046 0.000 0.772 283 D CB 0.249 41.031 40.800 -0.030 0.000 1.379 283 D HN -0.126 nan 8.370 nan 0.000 0.428 284 P HA 0.278 nan 4.420 nan 0.000 0.275 284 P C -0.955 176.403 177.300 0.096 0.000 1.270 284 P CA -0.570 62.557 63.100 0.046 0.000 0.791 284 P CB 0.293 32.030 31.700 0.061 0.000 1.089 285 N N -2.082 116.664 118.700 0.077 0.000 2.264 285 N HA 0.312 5.052 4.740 -0.000 0.000 0.288 285 N C -0.178 175.375 175.510 0.072 0.000 1.094 285 N CA -0.729 52.346 53.050 0.042 0.000 0.817 285 N CB 1.600 40.033 38.487 -0.091 0.000 1.604 285 N HN 0.475 nan 8.380 nan 0.000 0.473 286 G N 0.200 109.069 108.800 0.113 0.000 2.554 286 G HA2 0.357 4.317 3.960 -0.000 0.000 0.238 286 G HA3 0.357 4.317 3.960 -0.000 0.000 0.238 286 G C -0.715 174.169 174.900 -0.026 0.000 1.259 286 G CA -0.142 44.987 45.100 0.050 0.000 0.843 286 G HN 0.520 nan 8.290 nan 0.000 0.582 287 L N 2.429 123.642 121.223 -0.017 0.000 2.439 287 L HA 0.574 4.914 4.340 -0.000 0.000 0.270 287 L C -1.171 175.692 176.870 -0.013 0.000 0.972 287 L CA -0.892 53.937 54.840 -0.018 0.000 0.836 287 L CB 1.779 43.832 42.059 -0.009 0.000 1.255 287 L HN 0.336 nan 8.230 nan 0.000 0.404 288 I N 4.386 124.950 120.570 -0.009 0.000 2.466 288 I HA 0.516 4.686 4.170 -0.000 0.000 0.289 288 I C -0.373 175.760 176.117 0.028 0.000 1.026 288 I CA -0.629 60.671 61.300 -0.001 0.000 1.078 288 I CB 1.693 39.682 38.000 -0.018 0.000 1.249 288 I HN 0.613 nan 8.210 nan 0.000 0.429 289 K N 4.880 125.301 120.400 0.036 0.000 2.385 289 K HA 0.842 5.162 4.320 -0.000 0.000 0.248 289 K C -1.008 175.635 176.600 0.072 0.000 0.955 289 K CA -0.603 55.720 56.287 0.060 0.000 0.816 289 K CB 2.969 35.495 32.500 0.042 0.000 1.250 289 K HN 0.855 nan 8.250 nan 0.000 0.434 290 C N -1.082 118.281 119.300 0.106 0.000 3.171 290 C HA 0.646 5.105 4.460 -0.000 0.000 0.336 290 C C -0.967 174.096 174.990 0.121 0.000 1.198 290 C CA -0.555 58.529 59.018 0.110 0.000 1.319 290 C CB 1.274 29.092 27.740 0.130 0.000 1.682 290 C HN 0.750 nan 8.230 nan 0.000 0.497 291 T N 2.618 117.230 114.554 0.097 0.000 2.812 291 T HA 0.660 5.010 4.350 -0.000 0.000 0.282 291 T C -0.540 174.213 174.700 0.090 0.000 0.990 291 T CA -0.348 61.800 62.100 0.081 0.000 0.960 291 T CB 1.494 70.390 68.868 0.048 0.000 0.948 291 T HN 0.836 nan 8.240 nan 0.000 0.438 292 V N 2.647 122.608 119.914 0.079 0.000 2.495 292 V HA 0.878 4.998 4.120 -0.000 0.000 0.298 292 V C 0.593 176.704 176.094 0.029 0.000 1.031 292 V CA -0.451 61.890 62.300 0.070 0.000 0.871 292 V CB 1.756 33.585 31.823 0.011 0.000 0.988 292 V HN 1.045 nan 8.190 nan 0.000 0.432 293 G N 3.843 112.663 108.800 0.033 0.000 3.211 293 G HA2 0.642 4.602 3.960 -0.000 0.000 0.262 293 G HA3 0.642 4.602 3.960 -0.000 0.000 0.262 293 G C -0.971 173.934 174.900 0.009 0.000 1.352 293 G CA -1.057 44.049 45.100 0.010 0.000 1.004 293 G HN 0.561 nan 8.290 nan 0.000 0.559 294 R N 0.293 120.794 120.500 0.001 0.000 2.404 294 R HA 0.507 4.847 4.340 -0.000 0.000 0.291 294 R C 0.507 176.815 176.300 0.013 0.000 1.025 294 R CA -0.337 55.764 56.100 0.002 0.000 0.991 294 R CB 1.385 31.680 30.300 -0.009 0.000 1.053 294 R HN 0.491 nan 8.270 nan 0.000 0.479 295 S N 0.000 115.711 115.700 0.018 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.213 58.200 0.022 0.000 1.107 295 S CB 0.000 63.212 63.200 0.020 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517