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 3ae8_1_B DATA FIRST_RESID 9 DATA SEQUENCE PRIKKFAIYR WDPDKTGDKP HMQTYEIDLN NCGPMVLDAL IKIKNEIDST DATA SEQUENCE LTFRRSCREG ICGSCAMNIN GGNTLACTRR IDTNLDKVSK IYPLPHMYVI DATA SEQUENCE KDLVPDLSNF YAQYKSIEPY LKKKDESQEG KQQYLQSIEE REKLDGLYEC DATA SEQUENCE ILCACCSTSC PSYWWNGDKY LGPAVLMQAY RWMIDSRDDF TEERLAKLQD DATA SEQUENCE PFSLYRCHTI MNCTGTCPKG LNPGKAIAEI KKMMATYKE 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.307 177.300 0.011 0.000 1.155 9 P CA 0.000 63.108 63.100 0.013 0.000 0.800 9 P CB 0.000 31.707 31.700 0.012 0.000 0.726 10 R N 1.263 121.772 120.500 0.015 0.000 2.921 10 R HA 0.467 4.806 4.340 -0.001 0.000 0.269 10 R C -0.686 175.623 176.300 0.013 0.000 1.696 10 R CA -0.380 55.726 56.100 0.011 0.000 1.161 10 R CB 0.311 30.618 30.300 0.012 0.000 1.337 10 R HN 0.427 nan 8.270 nan 0.000 0.496 11 I N 3.068 123.641 120.570 0.006 0.000 2.416 11 I HA 0.232 4.402 4.170 -0.001 0.000 0.288 11 I C 0.124 176.226 176.117 -0.025 0.000 1.051 11 I CA -0.232 61.071 61.300 0.006 0.000 1.375 11 I CB 1.009 39.012 38.000 0.005 0.000 1.407 11 I HN 0.224 nan 8.210 nan 0.000 0.516 12 K N 6.626 127.007 120.400 -0.033 0.000 2.345 12 K HA 0.456 4.776 4.320 -0.001 0.000 0.255 12 K C -1.146 175.311 176.600 -0.238 0.000 0.934 12 K CA -0.672 55.520 56.287 -0.159 0.000 0.801 12 K CB 1.313 33.705 32.500 -0.180 0.000 1.137 12 K HN 0.349 nan 8.250 nan 0.000 0.424 13 K N 3.343 123.544 120.400 -0.331 0.000 2.172 13 K HA 0.394 4.713 4.320 -0.001 0.000 0.276 13 K C -0.959 175.359 176.600 -0.471 0.000 1.013 13 K CA -0.406 55.733 56.287 -0.246 0.000 0.913 13 K CB 0.820 33.240 32.500 -0.133 0.000 1.055 13 K HN 0.387 nan 8.250 nan 0.000 0.461 14 F N 1.201 121.182 119.950 0.053 0.000 2.499 14 F HA 0.367 4.894 4.527 -0.000 0.000 0.333 14 F C -0.106 175.735 175.800 0.069 0.000 1.138 14 F CA -0.902 57.131 58.000 0.055 0.000 0.945 14 F CB 1.896 40.933 39.000 0.062 0.000 1.181 14 F HN 0.470 nan 8.300 nan 0.000 0.435 15 A N 5.869 128.795 122.820 0.175 0.000 2.249 15 A HA 0.833 5.152 4.320 -0.001 0.000 0.314 15 A C -0.655 176.942 177.584 0.021 0.000 1.290 15 A CA -0.425 51.660 52.037 0.080 0.000 0.893 15 A CB 0.109 19.123 19.000 0.022 0.000 1.165 15 A HN 0.737 nan 8.150 nan 0.000 0.530 16 I N 1.684 122.286 120.570 0.053 0.000 2.569 16 I HA 0.231 4.401 4.170 -0.001 0.000 0.296 16 I C -0.582 175.524 176.117 -0.017 0.000 1.028 16 I CA -0.860 60.444 61.300 0.007 0.000 1.082 16 I CB 1.837 39.901 38.000 0.107 0.000 1.264 16 I HN 0.723 nan 8.210 nan 0.000 0.429 17 Y N 6.206 126.382 120.300 -0.207 0.000 2.465 17 Y HA 0.281 4.831 4.550 -0.001 0.000 0.331 17 Y C -0.229 175.655 175.900 -0.026 0.000 1.102 17 Y CA 0.167 58.197 58.100 -0.118 0.000 1.358 17 Y CB 0.318 38.735 38.460 -0.071 0.000 1.213 17 Y HN 0.417 nan 8.280 nan 0.000 0.525 18 R N 5.823 126.025 120.500 -0.497 0.000 2.532 18 R HA 0.216 4.555 4.340 -0.001 0.000 0.297 18 R C -2.163 173.861 176.300 -0.459 0.000 0.984 18 R CA -0.833 55.045 56.100 -0.370 0.000 0.884 18 R CB 1.675 31.785 30.300 -0.316 0.000 1.182 18 R HN 0.901 nan 8.270 nan 0.000 0.442 19 W N 3.107 124.184 121.300 -0.372 0.000 3.036 19 W HA 0.231 4.891 4.660 -0.001 0.000 0.337 19 W C -1.421 175.046 176.519 -0.088 0.000 1.055 19 W CA -0.621 56.579 57.345 -0.243 0.000 1.248 19 W CB 1.393 30.752 29.460 -0.169 0.000 1.335 19 W HN 0.454 nan 8.180 nan 0.000 0.446 20 D N 7.266 127.272 120.400 -0.657 0.000 2.329 20 D HA 0.414 5.054 4.640 -0.001 0.000 0.232 20 D C -1.540 174.123 176.300 -1.061 0.000 1.088 20 D CA -2.186 51.429 54.000 -0.641 0.000 0.835 20 D CB 2.339 42.951 40.800 -0.313 0.000 1.078 20 D HN 0.132 nan 8.370 nan 0.000 0.495 21 P HA 0.167 nan 4.420 nan 0.000 0.255 21 P C -0.402 176.678 177.300 -0.366 0.000 1.357 21 P CA 0.208 62.789 63.100 -0.866 0.000 0.839 21 P CB 0.521 31.853 31.700 -0.614 0.000 1.356 22 D N -0.717 119.500 120.400 -0.305 0.000 2.500 22 D HA 0.058 4.698 4.640 -0.001 0.000 0.217 22 D C 0.929 177.151 176.300 -0.130 0.000 1.159 22 D CA 0.007 53.908 54.000 -0.165 0.000 0.828 22 D CB 0.630 41.354 40.800 -0.127 0.000 1.039 22 D HN 0.188 nan 8.370 nan 0.000 0.512 23 K N 1.428 121.732 120.400 -0.161 0.000 2.577 23 K HA 0.059 4.379 4.320 -0.001 0.000 0.210 23 K C -0.672 175.892 176.600 -0.060 0.000 1.048 23 K CA 0.200 56.429 56.287 -0.098 0.000 1.188 23 K CB 0.062 32.505 32.500 -0.095 0.000 0.910 23 K HN -0.171 nan 8.250 nan 0.000 0.483 24 T N 0.706 115.228 114.554 -0.053 0.000 2.781 24 T HA -0.155 4.195 4.350 -0.001 0.000 0.476 24 T C 0.435 175.145 174.700 0.016 0.000 0.785 24 T CA 0.623 62.715 62.100 -0.013 0.000 2.497 24 T CB -1.583 67.280 68.868 -0.007 0.000 1.663 24 T HN 0.715 nan 8.240 nan 0.000 0.547 25 G N 1.603 110.431 108.800 0.047 0.000 2.295 25 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.287 25 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.287 25 G C -0.233 174.742 174.900 0.125 0.000 1.055 25 G CA 0.192 45.356 45.100 0.107 0.000 0.922 25 G HN 1.092 nan 8.290 nan 0.000 0.503 26 D N 0.476 120.940 120.400 0.106 0.000 2.350 26 D HA 0.429 5.068 4.640 -0.001 0.000 0.249 26 D C 1.102 177.586 176.300 0.306 0.000 1.119 26 D CA -0.238 53.836 54.000 0.124 0.000 0.886 26 D CB 0.533 41.326 40.800 -0.012 0.000 1.195 26 D HN 0.677 nan 8.370 nan 0.000 0.437 27 K N 2.585 123.147 120.400 0.271 0.000 2.185 27 K HA 0.469 4.789 4.320 -0.001 0.000 0.271 27 K C -2.526 174.285 176.600 0.352 0.000 1.013 27 K CA -1.624 54.833 56.287 0.284 0.000 0.943 27 K CB 0.762 33.370 32.500 0.180 0.000 0.998 27 K HN 0.122 nan 8.250 nan 0.000 0.468 28 P HA 0.032 nan 4.420 nan 0.000 0.274 28 P C -1.225 176.049 177.300 -0.044 0.000 1.291 28 P CA 0.111 63.198 63.100 -0.023 0.000 0.815 28 P CB 0.137 31.782 31.700 -0.092 0.000 0.897 29 H N 2.554 121.558 119.070 -0.111 0.000 2.747 29 H HA 0.499 5.054 4.556 -0.001 0.000 0.371 29 H C -0.573 174.702 175.328 -0.089 0.000 1.161 29 H CA -1.182 54.830 56.048 -0.060 0.000 1.167 29 H CB 0.945 30.693 29.762 -0.023 0.000 1.732 29 H HN 0.107 nan 8.280 nan 0.000 0.544 30 M N 1.713 121.360 119.600 0.078 0.000 2.250 30 M HA 0.216 4.696 4.480 -0.001 0.000 0.344 30 M C -0.112 176.224 176.300 0.060 0.000 1.150 30 M CA 0.066 55.383 55.300 0.028 0.000 1.147 30 M CB 1.019 33.649 32.600 0.049 0.000 1.498 30 M HN 0.729 nan 8.290 nan 0.000 0.461 31 Q N 0.738 120.543 119.800 0.008 0.000 2.304 31 Q HA 0.401 4.740 4.340 -0.001 0.000 0.270 31 Q C -1.336 174.548 176.000 -0.194 0.000 1.035 31 Q CA -0.345 55.407 55.803 -0.086 0.000 0.781 31 Q CB 1.842 30.534 28.738 -0.076 0.000 1.261 31 Q HN 0.721 nan 8.270 nan 0.000 0.444 32 T N 3.470 117.863 114.554 -0.268 0.000 2.806 32 T HA 0.420 4.769 4.350 -0.001 0.000 0.290 32 T C -1.095 173.384 174.700 -0.368 0.000 0.966 32 T CA 0.012 62.002 62.100 -0.183 0.000 1.060 32 T CB 0.215 69.028 68.868 -0.091 0.000 0.927 32 T HN 0.332 nan 8.240 nan 0.000 0.485 33 Y N 1.437 121.794 120.300 0.094 0.000 2.425 33 Y HA 0.375 4.925 4.550 -0.000 0.000 0.344 33 Y C 0.476 176.461 175.900 0.142 0.000 0.969 33 Y CA -1.272 56.892 58.100 0.106 0.000 1.052 33 Y CB 1.595 40.116 38.460 0.102 0.000 1.215 33 Y HN 0.630 nan 8.280 nan 0.000 0.451 34 E N 3.554 123.900 120.200 0.243 0.000 2.166 34 E HA 0.640 4.990 4.350 -0.001 0.000 0.275 34 E C -1.285 175.425 176.600 0.184 0.000 0.941 34 E CA -0.715 55.787 56.400 0.171 0.000 0.784 34 E CB 1.965 31.717 29.700 0.087 0.000 1.115 34 E HN 0.342 nan 8.360 nan 0.000 0.399 35 I N 2.336 123.020 120.570 0.191 0.000 2.533 35 I HA 0.153 4.323 4.170 -0.001 0.000 0.290 35 I C -0.514 175.675 176.117 0.120 0.000 1.056 35 I CA -0.817 60.586 61.300 0.173 0.000 1.057 35 I CB 1.899 40.052 38.000 0.254 0.000 1.240 35 I HN 0.750 nan 8.210 nan 0.000 0.423 36 D N 6.082 126.532 120.400 0.083 0.000 2.342 36 D HA 0.051 4.691 4.640 -0.001 0.000 0.260 36 D C 1.089 177.427 176.300 0.064 0.000 1.278 36 D CA 0.057 54.092 54.000 0.059 0.000 0.910 36 D CB 0.989 41.815 40.800 0.043 0.000 1.079 36 D HN 0.507 nan 8.370 nan 0.000 0.496 37 L N 4.675 125.937 121.223 0.064 0.000 2.201 37 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 37 L C 1.863 178.761 176.870 0.045 0.000 1.105 37 L CA 0.814 55.694 54.840 0.067 0.000 0.775 37 L CB -0.090 42.003 42.059 0.056 0.000 0.913 37 L HN 0.327 nan 8.230 nan 0.000 0.440 38 N N 0.327 119.047 118.700 0.034 0.000 2.309 38 N HA -0.158 4.582 4.740 -0.001 0.000 0.182 38 N C 0.552 176.076 175.510 0.024 0.000 1.018 38 N CA 1.171 54.236 53.050 0.025 0.000 0.876 38 N CB -0.061 38.438 38.487 0.020 0.000 0.972 38 N HN 0.407 nan 8.380 nan 0.000 0.434 39 N N -0.908 117.809 118.700 0.028 0.000 2.458 39 N HA 0.208 4.948 4.740 -0.001 0.000 0.274 39 N C -1.356 174.169 175.510 0.024 0.000 1.242 39 N CA -0.334 52.730 53.050 0.024 0.000 0.904 39 N CB 0.641 39.142 38.487 0.023 0.000 1.206 39 N HN 0.096 nan 8.380 nan 0.000 0.510 40 C N -0.797 118.520 119.300 0.028 0.000 3.171 40 C HA 0.762 5.222 4.460 -0.001 0.000 0.308 40 C C 0.866 175.868 174.990 0.020 0.000 1.334 40 C CA -0.527 58.506 59.018 0.024 0.000 1.473 40 C CB 0.475 28.239 27.740 0.039 0.000 1.866 40 C HN 0.445 nan 8.230 nan 0.000 0.465 41 G N 2.645 111.451 108.800 0.009 0.000 2.667 41 G HA2 0.419 4.379 3.960 -0.001 0.000 0.250 41 G HA3 0.419 4.379 3.960 -0.001 0.000 0.250 41 G C -1.812 173.097 174.900 0.015 0.000 1.212 41 G CA -0.394 44.711 45.100 0.007 0.000 0.874 41 G HN 0.648 nan 8.290 nan 0.000 0.561 42 P HA 0.049 nan 4.420 nan 0.000 0.227 42 P C 0.577 177.890 177.300 0.022 0.000 1.161 42 P CA 0.791 63.904 63.100 0.021 0.000 0.788 42 P CB 0.229 31.938 31.700 0.015 0.000 0.822 43 M N -1.296 118.307 119.600 0.005 0.000 2.471 43 M HA 0.126 4.606 4.480 -0.001 0.000 0.309 43 M C 1.518 177.799 176.300 -0.032 0.000 1.186 43 M CA -0.857 54.438 55.300 -0.007 0.000 1.008 43 M CB 0.753 33.343 32.600 -0.017 0.000 1.551 43 M HN -0.340 nan 8.290 nan 0.000 0.477 44 V N 1.364 121.252 119.914 -0.044 0.000 2.407 44 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 44 V C 2.131 178.090 176.094 -0.224 0.000 1.055 44 V CA 1.360 63.591 62.300 -0.114 0.000 1.049 44 V CB -0.798 30.983 31.823 -0.071 0.000 0.662 44 V HN 0.766 nan 8.190 nan 0.000 0.455 45 L N 0.511 121.634 121.223 -0.167 0.000 2.079 45 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 45 L C 2.127 178.894 176.870 -0.171 0.000 1.081 45 L CA 2.026 56.752 54.840 -0.190 0.000 0.752 45 L CB -0.847 41.158 42.059 -0.090 0.000 0.896 45 L HN 0.323 nan 8.230 nan 0.000 0.433 46 D N -0.251 120.080 120.400 -0.115 0.000 2.144 46 D HA -0.166 4.474 4.640 -0.001 0.000 0.199 46 D C 2.142 178.361 176.300 -0.136 0.000 0.984 46 D CA 1.456 55.405 54.000 -0.085 0.000 0.834 46 D CB -0.088 40.684 40.800 -0.046 0.000 0.955 46 D HN 0.526 nan 8.370 nan 0.000 0.465 47 A N 0.583 123.266 122.820 -0.228 0.000 1.929 47 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 47 A C 2.384 179.701 177.584 -0.445 0.000 1.176 47 A CA 0.588 52.409 52.037 -0.359 0.000 0.628 47 A CB -0.632 17.981 19.000 -0.645 0.000 0.816 47 A HN 0.164 nan 8.150 nan 0.000 0.444 48 L N -0.236 120.682 121.223 -0.507 0.000 2.093 48 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 48 L C 2.309 178.984 176.870 -0.325 0.000 1.085 48 L CA 0.613 55.087 54.840 -0.609 0.000 0.755 48 L CB -0.391 41.073 42.059 -0.991 0.000 0.904 48 L HN 0.304 nan 8.230 nan 0.000 0.435 49 I N 0.150 120.644 120.570 -0.127 0.000 2.315 49 I HA -0.271 3.898 4.170 -0.001 0.000 0.248 49 I C 2.538 178.664 176.117 0.015 0.000 1.117 49 I CA 1.428 62.792 61.300 0.106 0.000 1.404 49 I CB -0.760 37.289 38.000 0.081 0.000 1.071 49 I HN 0.321 nan 8.210 nan 0.000 0.419 50 K N 1.237 121.600 120.400 -0.063 0.000 2.057 50 K HA -0.197 4.122 4.320 -0.001 0.000 0.207 50 K C 2.145 178.709 176.600 -0.061 0.000 1.049 50 K CA 1.640 57.896 56.287 -0.052 0.000 0.931 50 K CB -0.121 32.345 32.500 -0.056 0.000 0.714 50 K HN 0.356 nan 8.250 nan 0.000 0.440 51 I N -0.610 119.882 120.570 -0.130 0.000 2.546 51 I HA -0.104 4.065 4.170 -0.001 0.000 0.255 51 I C 1.955 177.994 176.117 -0.129 0.000 1.163 51 I CA 1.360 62.554 61.300 -0.176 0.000 1.457 51 I CB -0.179 37.564 38.000 -0.429 0.000 1.092 51 I HN -0.072 nan 8.210 nan 0.000 0.434 52 K N 1.512 121.879 120.400 -0.054 0.000 2.057 52 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 52 K C 1.684 178.281 176.600 -0.005 0.000 1.050 52 K CA 1.795 58.089 56.287 0.011 0.000 0.935 52 K CB -0.289 32.292 32.500 0.135 0.000 0.715 52 K HN 0.380 nan 8.250 nan 0.000 0.439 53 N N 0.019 118.718 118.700 -0.001 0.000 2.415 53 N HA -0.001 4.739 4.740 -0.001 0.000 0.176 53 N C 0.713 176.222 175.510 -0.001 0.000 1.042 53 N CA 0.857 53.906 53.050 -0.002 0.000 0.902 53 N CB 0.480 38.968 38.487 0.002 0.000 0.986 53 N HN 0.408 nan 8.380 nan 0.000 0.447 54 E N -0.913 119.287 120.200 -0.001 0.000 2.629 54 E HA 0.214 4.564 4.350 -0.001 0.000 0.197 54 E C 1.211 177.826 176.600 0.025 0.000 0.955 54 E CA -0.210 56.197 56.400 0.011 0.000 1.191 54 E CB 0.551 30.260 29.700 0.014 0.000 1.175 54 E HN -0.012 nan 8.360 nan 0.000 0.501 55 I N 1.089 121.676 120.570 0.028 0.000 2.260 55 I HA 0.027 4.197 4.170 -0.001 0.000 0.237 55 I C 0.422 176.593 176.117 0.090 0.000 1.075 55 I CA 1.168 62.515 61.300 0.079 0.000 1.376 55 I CB -0.488 37.597 38.000 0.142 0.000 1.107 55 I HN 0.036 nan 8.210 nan 0.000 0.420 56 D N 0.008 120.438 120.400 0.051 0.000 2.616 56 D HA 0.153 4.793 4.640 -0.001 0.000 0.238 56 D C -0.153 176.152 176.300 0.009 0.000 1.354 56 D CA -0.191 53.851 54.000 0.070 0.000 0.970 56 D CB 1.128 42.050 40.800 0.204 0.000 1.369 56 D HN 0.029 nan 8.370 nan 0.000 0.585 57 S N 1.798 117.504 115.700 0.011 0.000 3.324 57 S HA 0.217 4.687 4.470 -0.001 0.000 0.229 57 S C 0.458 175.053 174.600 -0.009 0.000 1.417 57 S CA -0.391 57.804 58.200 -0.009 0.000 1.211 57 S CB 0.066 63.257 63.200 -0.015 0.000 1.157 57 S HN 0.384 nan 8.310 nan 0.000 0.491 58 T N 0.182 114.741 114.554 0.007 0.000 2.969 58 T HA 0.230 4.580 4.350 -0.001 0.000 0.258 58 T C 0.149 174.861 174.700 0.020 0.000 0.962 58 T CA -0.453 61.653 62.100 0.010 0.000 0.903 58 T CB -0.055 68.832 68.868 0.032 0.000 1.177 58 T HN 0.431 nan 8.240 nan 0.000 0.511 59 L N 4.096 125.339 121.223 0.034 0.000 2.530 59 L HA 0.301 4.641 4.340 -0.001 0.000 0.273 59 L C -0.351 176.586 176.870 0.112 0.000 1.141 59 L CA 0.745 55.640 54.840 0.093 0.000 0.905 59 L CB -0.207 41.897 42.059 0.074 0.000 1.202 59 L HN -0.004 nan 8.230 nan 0.000 0.473 60 T N 6.957 121.568 114.554 0.095 0.000 2.799 60 T HA 0.634 4.984 4.350 -0.001 0.000 0.286 60 T C -0.617 174.172 174.700 0.149 0.000 0.973 60 T CA -0.012 62.090 62.100 0.003 0.000 1.035 60 T CB 0.297 69.170 68.868 0.008 0.000 0.932 60 T HN 0.445 nan 8.240 nan 0.000 0.469 61 F N -0.505 119.441 119.950 -0.006 0.000 2.678 61 F HA 0.609 5.136 4.527 -0.001 0.000 0.308 61 F C -0.779 175.020 175.800 -0.001 0.000 1.118 61 F CA -1.627 56.371 58.000 -0.002 0.000 0.959 61 F CB 1.279 40.265 39.000 -0.022 0.000 1.305 61 F HN 0.202 nan 8.300 nan 0.000 0.443 62 R N 2.841 123.463 120.500 0.202 0.000 2.298 62 R HA 0.570 4.909 4.340 -0.001 0.000 0.310 62 R C -0.457 175.953 176.300 0.183 0.000 1.068 62 R CA -0.767 55.403 56.100 0.116 0.000 0.957 62 R CB 0.992 31.351 30.300 0.098 0.000 1.003 62 R HN 0.817 nan 8.270 nan 0.000 0.454 63 R N 0.797 121.362 120.500 0.108 0.000 2.707 63 R HA 0.450 4.790 4.340 -0.001 0.000 0.272 63 R C -1.099 175.232 176.300 0.052 0.000 1.011 63 R CA -0.645 55.528 56.100 0.121 0.000 0.893 63 R CB 1.858 32.290 30.300 0.219 0.000 1.233 63 R HN 0.601 nan 8.270 nan 0.000 0.464 64 S N 0.141 115.869 115.700 0.047 0.000 5.461 64 S HA -0.009 4.460 4.470 -0.001 0.000 0.132 64 S C 1.388 176.002 174.600 0.023 0.000 1.056 64 S CA 0.543 58.759 58.200 0.026 0.000 1.361 64 S CB -0.798 62.415 63.200 0.022 0.000 2.077 64 S HN 0.828 nan 8.310 nan 0.000 0.692 65 C N 4.248 123.561 119.300 0.022 0.000 2.448 65 C HA 0.381 4.841 4.460 -0.001 0.000 0.280 65 C C 1.659 176.658 174.990 0.016 0.000 1.398 65 C CA 1.210 60.238 59.018 0.017 0.000 1.774 65 C CB -1.732 26.017 27.740 0.015 0.000 1.888 65 C HN 0.991 nan 8.230 nan 0.000 0.519 66 R N 0.881 121.393 120.500 0.020 0.000 3.826 66 R HA -0.299 4.041 4.340 -0.001 0.000 0.295 66 R C 0.481 176.786 176.300 0.008 0.000 1.200 66 R CA 2.012 58.121 56.100 0.015 0.000 0.818 66 R CB -2.856 27.454 30.300 0.017 0.000 1.216 66 R HN 0.770 nan 8.270 nan 0.000 0.513 67 E N -0.954 119.250 120.200 0.008 0.000 2.453 67 E HA 0.190 4.539 4.350 -0.001 0.000 0.211 67 E C 1.078 177.679 176.600 0.002 0.000 0.897 67 E CA 0.410 56.813 56.400 0.005 0.000 1.063 67 E CB 0.471 30.175 29.700 0.007 0.000 1.080 67 E HN 0.607 nan 8.360 nan 0.000 0.512 68 G N 1.712 110.513 108.800 0.002 0.000 2.131 68 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.201 68 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.201 68 G C 0.227 175.125 174.900 -0.004 0.000 1.000 68 G CA 0.360 45.458 45.100 -0.003 0.000 0.680 68 G HN 0.271 nan 8.290 nan 0.000 0.514 69 I N -2.501 118.069 120.570 0.002 0.000 3.376 69 I HA 0.459 4.629 4.170 -0.001 0.000 0.326 69 I C 1.234 177.357 176.117 0.010 0.000 1.538 69 I CA -0.504 60.798 61.300 0.002 0.000 0.989 69 I CB -0.234 37.768 38.000 0.004 0.000 1.413 69 I HN 0.526 nan 8.210 nan 0.000 0.547 70 C N -1.728 117.579 119.300 0.012 0.000 3.264 70 C HA 0.796 5.256 4.460 -0.001 0.000 0.555 70 C C 1.667 176.670 174.990 0.022 0.000 1.349 70 C CA 0.311 59.340 59.018 0.018 0.000 2.522 70 C CB 0.636 28.388 27.740 0.020 0.000 3.588 70 C HN 1.112 nan 8.230 nan 0.000 0.547 71 G N 1.641 110.451 108.800 0.017 0.000 2.142 71 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.225 71 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.225 71 G C 0.674 175.590 174.900 0.026 0.000 1.015 71 G CA 0.728 45.836 45.100 0.014 0.000 0.716 71 G HN 0.680 nan 8.290 nan 0.000 0.508 72 S N -0.682 115.039 115.700 0.036 0.000 2.388 72 S HA -0.066 4.403 4.470 -0.001 0.000 0.223 72 S C 2.493 177.126 174.600 0.055 0.000 1.034 72 S CA 1.406 59.637 58.200 0.052 0.000 0.963 72 S CB -0.267 62.966 63.200 0.056 0.000 0.827 72 S HN 1.485 nan 8.310 nan 0.000 0.481 73 C N 2.766 122.094 119.300 0.047 0.000 2.536 73 C HA 0.703 5.163 4.460 -0.001 0.000 0.285 73 C C 1.095 176.090 174.990 0.009 0.000 1.371 73 C CA -1.538 57.507 59.018 0.044 0.000 1.675 73 C CB -2.360 25.397 27.740 0.028 0.000 1.689 73 C HN 0.385 nan 8.230 nan 0.000 0.589 74 A N 2.226 125.046 122.820 0.001 0.000 2.515 74 A HA 0.576 4.895 4.320 -0.001 0.000 0.263 74 A C 0.079 177.651 177.584 -0.020 0.000 1.096 74 A CA 0.580 52.604 52.037 -0.023 0.000 0.769 74 A CB -0.246 18.724 19.000 -0.050 0.000 1.040 74 A HN 0.965 nan 8.150 nan 0.000 0.505 75 M N 1.585 121.175 119.600 -0.017 0.000 3.008 75 M HA 0.446 4.925 4.480 -0.001 0.000 0.271 75 M C -0.883 175.422 176.300 0.009 0.000 1.265 75 M CA -0.928 54.368 55.300 -0.006 0.000 0.817 75 M CB 1.534 34.132 32.600 -0.003 0.000 1.638 75 M HN 0.431 nan 8.290 nan 0.000 0.479 76 N N 1.907 120.627 118.700 0.034 0.000 2.437 76 N HA 0.331 5.070 4.740 -0.001 0.000 0.243 76 N C -1.717 173.852 175.510 0.100 0.000 1.041 76 N CA -0.171 52.917 53.050 0.064 0.000 0.940 76 N CB 0.586 39.115 38.487 0.070 0.000 1.133 76 N HN 0.580 nan 8.380 nan 0.000 0.506 77 I N 3.478 124.093 120.570 0.075 0.000 2.355 77 I HA 0.201 4.370 4.170 -0.001 0.000 0.288 77 I C 0.473 176.646 176.117 0.093 0.000 0.999 77 I CA -0.446 60.905 61.300 0.086 0.000 1.163 77 I CB 0.739 38.772 38.000 0.056 0.000 1.316 77 I HN 0.527 nan 8.210 nan 0.000 0.454 78 N N 5.155 123.930 118.700 0.125 0.000 2.721 78 N HA -0.212 4.528 4.740 -0.001 0.000 0.249 78 N C 1.065 176.624 175.510 0.082 0.000 1.072 78 N CA 1.163 54.276 53.050 0.106 0.000 0.710 78 N CB -0.938 37.593 38.487 0.074 0.000 0.993 78 N HN 1.140 nan 8.380 nan 0.000 0.547 79 G N -2.269 106.582 108.800 0.086 0.000 2.159 79 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.256 79 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.256 79 G C 0.282 175.211 174.900 0.048 0.000 0.977 79 G CA 0.496 45.625 45.100 0.048 0.000 0.652 79 G HN 0.969 nan 8.290 nan 0.000 0.531 80 G N -0.380 108.450 108.800 0.050 0.000 2.590 80 G HA2 0.534 4.493 3.960 -0.001 0.000 0.310 80 G HA3 0.534 4.493 3.960 -0.001 0.000 0.310 80 G C -0.602 174.316 174.900 0.030 0.000 1.347 80 G CA -0.688 44.433 45.100 0.036 0.000 0.963 80 G HN 0.163 nan 8.290 nan 0.000 0.494 81 N N 2.103 120.815 118.700 0.020 0.000 2.555 81 N HA 0.304 5.044 4.740 -0.001 0.000 0.244 81 N C 0.240 175.744 175.510 -0.009 0.000 1.114 81 N CA -0.061 52.993 53.050 0.005 0.000 0.963 81 N CB 1.238 39.724 38.487 -0.001 0.000 1.276 81 N HN 0.682 nan 8.380 nan 0.000 0.510 82 T N -1.956 112.594 114.554 -0.007 0.000 2.838 82 T HA 0.557 4.906 4.350 -0.001 0.000 0.292 82 T C 0.146 174.836 174.700 -0.016 0.000 1.113 82 T CA -0.930 61.162 62.100 -0.013 0.000 1.008 82 T CB 1.046 69.911 68.868 -0.006 0.000 1.259 82 T HN 0.098 nan 8.240 nan 0.000 0.520 83 L N 1.447 122.659 121.223 -0.017 0.000 2.380 83 L HA 0.487 4.827 4.340 -0.001 0.000 0.273 83 L C 1.781 178.638 176.870 -0.020 0.000 1.138 83 L CA -0.725 54.104 54.840 -0.018 0.000 0.832 83 L CB 0.598 42.649 42.059 -0.014 0.000 1.124 83 L HN 1.026 nan 8.230 nan 0.000 0.454 84 A N 2.090 124.890 122.820 -0.032 0.000 2.119 84 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 84 A C 1.957 179.514 177.584 -0.045 0.000 1.153 84 A CA 1.290 53.295 52.037 -0.053 0.000 0.692 84 A CB -0.703 18.234 19.000 -0.104 0.000 0.799 84 A HN 0.996 nan 8.150 nan 0.000 0.458 85 C N -3.409 115.874 119.300 -0.028 0.000 2.696 85 C HA 0.253 4.712 4.460 -0.001 0.000 0.264 85 C C 2.109 177.092 174.990 -0.011 0.000 1.288 85 C CA 0.836 59.843 59.018 -0.018 0.000 1.717 85 C CB -1.095 26.641 27.740 -0.008 0.000 1.893 85 C HN 0.400 nan 8.230 nan 0.000 0.577 86 T N 0.146 114.694 114.554 -0.011 0.000 3.045 86 T HA 0.111 4.460 4.350 -0.001 0.000 0.239 86 T C 0.802 175.500 174.700 -0.004 0.000 1.008 86 T CA 0.342 62.438 62.100 -0.007 0.000 1.143 86 T CB -0.154 68.709 68.868 -0.009 0.000 0.894 86 T HN 0.384 nan 8.240 nan 0.000 0.451 87 R N 3.765 124.263 120.500 -0.003 0.000 2.370 87 R HA 0.187 4.527 4.340 -0.001 0.000 0.309 87 R C 0.109 176.415 176.300 0.011 0.000 1.059 87 R CA -0.364 55.739 56.100 0.006 0.000 0.981 87 R CB 0.123 30.428 30.300 0.009 0.000 0.972 87 R HN 0.377 nan 8.270 nan 0.000 0.437 88 R N 4.306 124.817 120.500 0.018 0.000 2.500 88 R HA 0.332 4.672 4.340 -0.001 0.000 0.275 88 R C -0.198 176.131 176.300 0.049 0.000 1.051 88 R CA -0.733 55.383 56.100 0.027 0.000 1.088 88 R CB 0.548 30.861 30.300 0.022 0.000 1.063 88 R HN 0.471 nan 8.270 nan 0.000 0.511 89 I N 1.598 122.211 120.570 0.072 0.000 2.683 89 I HA -0.091 4.078 4.170 -0.001 0.000 0.286 89 I C 0.324 176.480 176.117 0.064 0.000 1.175 89 I CA 0.069 61.440 61.300 0.117 0.000 1.429 89 I CB 0.211 38.322 38.000 0.185 0.000 1.371 89 I HN 0.637 nan 8.210 nan 0.000 0.569 90 D N 4.866 125.294 120.400 0.046 0.000 2.389 90 D HA -0.039 4.601 4.640 -0.001 0.000 0.263 90 D C 1.453 177.749 176.300 -0.007 0.000 1.255 90 D CA 0.102 54.108 54.000 0.010 0.000 0.914 90 D CB 0.891 41.688 40.800 -0.005 0.000 1.116 90 D HN 0.676 nan 8.370 nan 0.000 0.502 91 T N 0.966 115.520 114.554 0.000 0.000 2.929 91 T HA -0.192 4.157 4.350 -0.001 0.000 0.271 91 T C 1.007 175.697 174.700 -0.017 0.000 1.085 91 T CA 0.253 62.351 62.100 -0.004 0.000 1.125 91 T CB -0.446 68.423 68.868 0.003 0.000 0.874 91 T HN 0.406 nan 8.240 nan 0.000 0.494 92 N N 1.062 119.750 118.700 -0.021 0.000 2.416 92 N HA 0.171 4.911 4.740 -0.001 0.000 0.271 92 N C 0.778 176.260 175.510 -0.046 0.000 1.245 92 N CA -0.226 52.808 53.050 -0.027 0.000 0.940 92 N CB 0.115 38.589 38.487 -0.022 0.000 1.175 92 N HN 0.298 nan 8.380 nan 0.000 0.483 93 L N 1.795 122.992 121.223 -0.043 0.000 2.376 93 L HA 0.009 4.348 4.340 -0.001 0.000 0.219 93 L C 0.770 177.605 176.870 -0.059 0.000 1.133 93 L CA 0.529 55.335 54.840 -0.058 0.000 0.816 93 L CB -0.078 41.957 42.059 -0.040 0.000 0.933 93 L HN 0.500 nan 8.230 nan 0.000 0.449 94 D N 0.086 120.460 120.400 -0.044 0.000 2.349 94 D HA 0.048 4.688 4.640 -0.001 0.000 0.224 94 D C 0.382 176.657 176.300 -0.042 0.000 1.029 94 D CA 0.650 54.627 54.000 -0.037 0.000 0.879 94 D CB 0.184 40.969 40.800 -0.024 0.000 0.906 94 D HN 0.211 nan 8.370 nan 0.000 0.528 95 K N 0.162 120.527 120.400 -0.058 0.000 2.259 95 K HA 0.461 4.780 4.320 -0.001 0.000 0.252 95 K C -1.100 175.440 176.600 -0.099 0.000 0.936 95 K CA -0.896 55.356 56.287 -0.058 0.000 0.810 95 K CB 3.384 35.859 32.500 -0.042 0.000 1.143 95 K HN -0.216 nan 8.250 nan 0.000 0.427 96 V N 2.377 122.243 119.914 -0.080 0.000 2.383 96 V HA 0.182 4.301 4.120 -0.001 0.000 0.275 96 V C -0.564 175.484 176.094 -0.076 0.000 1.036 96 V CA -0.219 62.015 62.300 -0.109 0.000 0.889 96 V CB 1.372 33.159 31.823 -0.061 0.000 0.985 96 V HN 0.737 nan 8.190 nan 0.000 0.459 97 S N 7.089 122.708 115.700 -0.135 0.000 2.430 97 S HA 0.282 4.752 4.470 -0.001 0.000 0.282 97 S C -0.083 174.572 174.600 0.092 0.000 1.186 97 S CA -0.213 57.988 58.200 0.002 0.000 1.060 97 S CB -0.021 63.214 63.200 0.059 0.000 0.966 97 S HN 0.744 nan 8.310 nan 0.000 0.501 98 K N 3.399 123.857 120.400 0.096 0.000 2.316 98 K HA 0.312 4.631 4.320 -0.001 0.000 0.289 98 K C -0.531 176.111 176.600 0.070 0.000 1.070 98 K CA 0.189 56.530 56.287 0.090 0.000 0.928 98 K CB 0.429 33.072 32.500 0.238 0.000 1.039 98 K HN 0.518 nan 8.250 nan 0.000 0.480 99 I N 4.344 124.857 120.570 -0.095 0.000 2.355 99 I HA 0.274 4.443 4.170 -0.001 0.000 0.288 99 I C -0.724 175.231 176.117 -0.271 0.000 0.999 99 I CA -0.775 60.478 61.300 -0.078 0.000 1.163 99 I CB 0.534 38.513 38.000 -0.035 0.000 1.316 99 I HN 0.486 nan 8.210 nan 0.000 0.454 100 Y N 6.891 127.206 120.300 0.024 0.000 2.602 100 Y HA 0.525 5.075 4.550 -0.001 0.000 0.342 100 Y C -2.268 173.584 175.900 -0.080 0.000 1.029 100 Y CA -2.219 55.857 58.100 -0.040 0.000 1.080 100 Y CB 1.866 40.266 38.460 -0.101 0.000 1.284 100 Y HN 0.349 nan 8.280 nan 0.000 0.485 101 P HA 0.170 nan 4.420 nan 0.000 0.277 101 P C -0.796 176.470 177.300 -0.057 0.000 1.271 101 P CA -0.404 62.676 63.100 -0.033 0.000 0.795 101 P CB 0.977 32.625 31.700 -0.087 0.000 1.101 102 L N 0.932 122.125 121.223 -0.051 0.000 2.540 102 L HA 0.104 4.444 4.340 -0.001 0.000 0.276 102 L C -1.843 174.979 176.870 -0.080 0.000 1.212 102 L CA -1.472 53.340 54.840 -0.047 0.000 0.893 102 L CB -0.944 41.083 42.059 -0.053 0.000 1.138 102 L HN 0.235 nan 8.230 nan 0.000 0.491 103 P HA -0.089 nan 4.420 nan 0.000 0.266 103 P C 0.004 177.175 177.300 -0.214 0.000 1.195 103 P CA 0.165 63.148 63.100 -0.195 0.000 0.768 103 P CB 0.217 31.877 31.700 -0.067 0.000 0.838 104 H N 1.635 120.369 119.070 -0.560 0.000 2.592 104 H HA -0.174 4.381 4.556 -0.001 0.000 0.323 104 H C -1.022 174.136 175.328 -0.283 0.000 1.117 104 H CA 0.735 56.482 56.048 -0.501 0.000 1.120 104 H CB -0.821 28.521 29.762 -0.700 0.000 1.561 104 H HN 0.326 nan 8.280 nan 0.000 0.409 105 M N 1.307 120.749 119.600 -0.263 0.000 2.518 105 M HA 0.155 4.634 4.480 -0.001 0.000 0.300 105 M C -0.228 175.920 176.300 -0.252 0.000 1.175 105 M CA -0.824 54.377 55.300 -0.166 0.000 0.890 105 M CB 1.637 34.215 32.600 -0.035 0.000 1.710 105 M HN 0.075 nan 8.290 nan 0.000 0.453 106 Y N 1.178 121.435 120.300 -0.072 0.000 2.605 106 Y HA 0.149 4.699 4.550 -0.001 0.000 0.336 106 Y C 0.562 176.434 175.900 -0.047 0.000 1.111 106 Y CA -0.055 57.998 58.100 -0.079 0.000 1.422 106 Y CB 0.146 38.584 38.460 -0.036 0.000 1.193 106 Y HN 0.237 nan 8.280 nan 0.000 0.526 107 V N 6.734 126.671 119.914 0.038 0.000 2.427 107 V HA -0.004 4.116 4.120 -0.001 0.000 0.268 107 V C 1.044 177.265 176.094 0.211 0.000 1.046 107 V CA 0.116 62.465 62.300 0.081 0.000 0.970 107 V CB 0.305 32.149 31.823 0.034 0.000 1.001 107 V HN 0.804 nan 8.190 nan 0.000 0.476 108 I N 3.213 123.947 120.570 0.273 0.000 2.339 108 I HA 0.085 4.254 4.170 -0.001 0.000 0.245 108 I C 1.345 177.723 176.117 0.436 0.000 1.096 108 I CA 1.116 62.612 61.300 0.327 0.000 1.408 108 I CB -0.008 38.113 38.000 0.202 0.000 1.092 108 I HN 0.583 nan 8.210 nan 0.000 0.423 109 K N -0.191 120.423 120.400 0.357 0.000 1.944 109 K HA 0.198 4.517 4.320 -0.001 0.000 0.252 109 K C -1.300 175.495 176.600 0.325 0.000 0.834 109 K CA -0.757 55.721 56.287 0.317 0.000 0.691 109 K CB 1.030 33.608 32.500 0.130 0.000 1.738 109 K HN -0.188 nan 8.250 nan 0.000 0.540 110 D N 3.028 123.561 120.400 0.221 0.000 2.389 110 D HA 0.098 4.738 4.640 -0.001 0.000 0.263 110 D C 0.477 176.923 176.300 0.242 0.000 1.255 110 D CA 0.707 54.844 54.000 0.228 0.000 0.914 110 D CB 0.117 41.003 40.800 0.143 0.000 1.116 110 D HN 0.588 nan 8.370 nan 0.000 0.502 111 L N 0.351 121.746 121.223 0.286 0.000 4.555 111 L HA -0.259 4.080 4.340 -0.001 0.000 0.431 111 L C -0.217 176.744 176.870 0.151 0.000 1.136 111 L CA 0.387 55.340 54.840 0.188 0.000 0.972 111 L CB -1.710 40.437 42.059 0.146 0.000 1.999 111 L HN 0.234 nan 8.230 nan 0.000 0.900 112 V N 0.998 121.014 119.914 0.169 0.000 2.313 112 V HA 0.450 4.570 4.120 -0.001 0.000 0.278 112 V C -1.752 174.418 176.094 0.127 0.000 1.017 112 V CA -1.093 61.291 62.300 0.138 0.000 0.823 112 V CB 1.367 33.272 31.823 0.138 0.000 1.010 112 V HN -0.075 nan 8.190 nan 0.000 0.443 113 P HA 0.319 nan 4.420 nan 0.000 0.287 113 P C -0.975 176.377 177.300 0.088 0.000 1.270 113 P CA -0.616 62.527 63.100 0.072 0.000 0.844 113 P CB 1.316 33.025 31.700 0.016 0.000 1.068 114 D N 1.791 122.262 120.400 0.118 0.000 2.352 114 D HA 0.131 4.771 4.640 -0.001 0.000 0.245 114 D C 0.431 176.785 176.300 0.090 0.000 1.224 114 D CA 0.028 54.102 54.000 0.122 0.000 0.879 114 D CB -0.088 40.798 40.800 0.142 0.000 1.057 114 D HN 0.223 nan 8.370 nan 0.000 0.491 115 L N 2.658 123.902 121.223 0.036 0.000 2.700 115 L HA 0.092 4.432 4.340 -0.001 0.000 0.234 115 L C 2.042 178.832 176.870 -0.134 0.000 1.156 115 L CA -0.146 54.612 54.840 -0.136 0.000 0.946 115 L CB 0.137 41.955 42.059 -0.402 0.000 1.216 115 L HN 0.233 nan 8.230 nan 0.000 0.493 116 S N 0.611 116.368 115.700 0.094 0.000 2.370 116 S HA -0.216 4.253 4.470 -0.001 0.000 0.226 116 S C 1.779 176.473 174.600 0.157 0.000 1.033 116 S CA 1.997 60.309 58.200 0.187 0.000 1.011 116 S CB -0.242 63.046 63.200 0.147 0.000 0.852 116 S HN 0.554 nan 8.310 nan 0.000 0.457 117 N N 0.803 119.581 118.700 0.129 0.000 2.188 117 N HA -0.068 4.671 4.740 -0.001 0.000 0.184 117 N C 1.445 177.050 175.510 0.159 0.000 1.018 117 N CA 1.039 54.171 53.050 0.138 0.000 0.858 117 N CB -0.418 38.156 38.487 0.146 0.000 0.989 117 N HN 0.360 nan 8.380 nan 0.000 0.426 118 F N 0.070 120.007 119.950 -0.022 0.000 2.102 118 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 118 F C 1.403 177.192 175.800 -0.018 0.000 1.105 118 F CA 1.488 59.446 58.000 -0.070 0.000 1.239 118 F CB -0.486 38.354 39.000 -0.267 0.000 0.991 118 F HN 0.079 nan 8.300 nan 0.000 0.474 119 Y N 0.169 120.578 120.300 0.180 0.000 2.314 119 Y HA 0.042 4.591 4.550 -0.000 0.000 0.293 119 Y C 2.546 178.500 175.900 0.090 0.000 1.129 119 Y CA 0.555 58.725 58.100 0.116 0.000 1.201 119 Y CB -1.601 36.970 38.460 0.185 0.000 0.999 119 Y HN 0.154 nan 8.280 nan 0.000 0.541 120 A N -0.006 122.937 122.820 0.206 0.000 1.930 120 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 120 A C 2.114 179.732 177.584 0.056 0.000 1.175 120 A CA 1.543 53.653 52.037 0.121 0.000 0.627 120 A CB -0.612 18.448 19.000 0.101 0.000 0.815 120 A HN 0.510 nan 8.150 nan 0.000 0.443 121 Q N -2.061 117.753 119.800 0.025 0.000 2.119 121 Q HA -0.183 4.157 4.340 -0.001 0.000 0.201 121 Q C 1.923 177.904 176.000 -0.032 0.000 0.972 121 Q CA 1.669 57.459 55.803 -0.021 0.000 0.847 121 Q CB -0.320 28.389 28.738 -0.048 0.000 0.903 121 Q HN 0.836 nan 8.270 nan 0.000 0.433 122 Y N 1.385 121.581 120.300 -0.174 0.000 2.421 122 Y HA -0.139 4.410 4.550 -0.001 0.000 0.292 122 Y C 2.009 177.873 175.900 -0.060 0.000 1.136 122 Y CA 1.205 59.222 58.100 -0.138 0.000 1.255 122 Y CB 0.142 38.513 38.460 -0.148 0.000 0.991 122 Y HN -0.133 nan 8.280 nan 0.000 0.552 123 K N -0.353 119.990 120.400 -0.095 0.000 2.243 123 K HA -0.075 4.244 4.320 -0.001 0.000 0.201 123 K C 2.087 178.601 176.600 -0.143 0.000 1.051 123 K CA 1.086 57.288 56.287 -0.141 0.000 0.970 123 K CB -0.105 32.386 32.500 -0.015 0.000 0.755 123 K HN 0.404 nan 8.250 nan 0.000 0.465 124 S N 0.638 116.275 115.700 -0.104 0.000 2.522 124 S HA -0.073 4.397 4.470 -0.001 0.000 0.227 124 S C 1.795 176.317 174.600 -0.130 0.000 0.986 124 S CA 0.604 58.751 58.200 -0.088 0.000 0.929 124 S CB -0.580 62.593 63.200 -0.045 0.000 0.769 124 S HN 0.499 nan 8.310 nan 0.000 0.529 125 I N -1.569 118.888 120.570 -0.188 0.000 3.603 125 I HA 0.335 4.504 4.170 -0.001 0.000 0.297 125 I C -0.275 175.625 176.117 -0.361 0.000 1.269 125 I CA -0.193 60.980 61.300 -0.211 0.000 1.361 125 I CB -0.677 37.231 38.000 -0.153 0.000 1.063 125 I HN 0.048 nan 8.210 nan 0.000 0.448 126 E N 2.018 121.935 120.200 -0.472 0.000 3.117 126 E HA -0.112 4.238 4.350 -0.001 0.000 0.156 126 E C -2.245 173.630 176.600 -1.208 0.000 1.699 126 E CA 0.042 55.929 56.400 -0.855 0.000 0.728 126 E CB -0.968 28.189 29.700 -0.906 0.000 1.091 126 E HN 0.410 nan 8.360 nan 0.000 0.369 127 P HA 0.100 nan 4.420 nan 0.000 0.214 127 P C -1.235 175.336 177.300 -1.215 0.000 1.826 127 P CA 0.248 62.736 63.100 -1.020 0.000 0.977 127 P CB -0.635 30.771 31.700 -0.490 0.000 1.930 128 Y N -1.876 117.467 120.300 -1.596 0.000 2.609 128 Y HA 0.440 4.990 4.550 -0.001 0.000 0.336 128 Y C -0.833 174.356 175.900 -1.185 0.000 1.129 128 Y CA -2.000 55.301 58.100 -1.330 0.000 1.040 128 Y CB 0.710 38.821 38.460 -0.581 0.000 1.310 128 Y HN -0.197 nan 8.280 nan 0.000 0.460 129 L N 3.571 124.543 121.223 -0.419 0.000 2.477 129 L HA 0.278 4.618 4.340 -0.001 0.000 0.272 129 L C -0.627 176.229 176.870 -0.023 0.000 1.157 129 L CA 0.093 54.921 54.840 -0.020 0.000 0.889 129 L CB 0.301 42.495 42.059 0.224 0.000 1.158 129 L HN 0.692 nan 8.230 nan 0.000 0.473 130 K N 5.788 126.150 120.400 -0.062 0.000 2.339 130 K HA 0.408 4.727 4.320 -0.001 0.000 0.264 130 K C -0.926 175.728 176.600 0.090 0.000 0.986 130 K CA -0.922 55.296 56.287 -0.115 0.000 0.866 130 K CB 1.709 33.913 32.500 -0.494 0.000 1.103 130 K HN 0.392 nan 8.250 nan 0.000 0.441 131 K N 2.301 122.755 120.400 0.090 0.000 2.156 131 K HA 0.278 4.597 4.320 -0.001 0.000 0.250 131 K C 0.759 177.533 176.600 0.290 0.000 0.955 131 K CA -0.723 55.650 56.287 0.144 0.000 0.855 131 K CB 1.593 34.108 32.500 0.024 0.000 1.101 131 K HN 0.301 nan 8.250 nan 0.000 0.434 132 K N 0.617 121.153 120.400 0.227 0.000 2.057 132 K HA -0.111 4.209 4.320 -0.001 0.000 0.206 132 K C 0.231 176.905 176.600 0.123 0.000 1.050 132 K CA 1.253 57.645 56.287 0.175 0.000 0.935 132 K CB 0.040 32.549 32.500 0.016 0.000 0.715 132 K HN 0.586 nan 8.250 nan 0.000 0.439 133 D N 0.416 120.869 120.400 0.088 0.000 2.344 133 D HA 0.134 4.774 4.640 -0.001 0.000 0.239 133 D C -0.490 175.862 176.300 0.087 0.000 1.064 133 D CA -0.197 53.848 54.000 0.075 0.000 0.829 133 D CB 1.220 42.057 40.800 0.060 0.000 1.129 133 D HN -0.126 nan 8.370 nan 0.000 0.506 134 E N 0.783 121.028 120.200 0.076 0.000 2.538 134 E HA 0.063 4.412 4.350 -0.001 0.000 0.207 134 E C 1.380 178.019 176.600 0.064 0.000 1.002 134 E CA 0.004 56.450 56.400 0.076 0.000 0.952 134 E CB 0.596 30.324 29.700 0.046 0.000 1.031 134 E HN 0.372 nan 8.360 nan 0.000 0.476 135 S N 0.271 116.005 115.700 0.057 0.000 2.481 135 S HA -0.066 4.404 4.470 -0.001 0.000 0.231 135 S C 1.417 176.042 174.600 0.041 0.000 0.996 135 S CA 0.452 58.676 58.200 0.040 0.000 0.942 135 S CB 0.043 63.263 63.200 0.033 0.000 0.768 135 S HN 0.044 nan 8.310 nan 0.000 0.520 136 Q N 1.772 121.610 119.800 0.065 0.000 2.201 136 Q HA 0.242 4.581 4.340 -0.001 0.000 0.236 136 Q C -0.110 175.914 176.000 0.040 0.000 0.857 136 Q CA -0.005 55.829 55.803 0.052 0.000 1.025 136 Q CB 0.332 29.112 28.738 0.070 0.000 1.124 136 Q HN 0.919 nan 8.270 nan 0.000 0.473 137 E N -1.203 119.026 120.200 0.049 0.000 2.319 137 E HA 0.450 4.800 4.350 -0.001 0.000 0.268 137 E C 0.476 177.058 176.600 -0.029 0.000 1.050 137 E CA -0.191 56.226 56.400 0.029 0.000 0.878 137 E CB 0.725 30.472 29.700 0.079 0.000 1.066 137 E HN 0.153 nan 8.360 nan 0.000 0.406 138 G N 2.260 111.022 108.800 -0.064 0.000 2.198 138 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.260 138 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.260 138 G C 0.422 175.283 174.900 -0.066 0.000 1.025 138 G CA 1.065 46.130 45.100 -0.059 0.000 0.769 138 G HN 0.735 nan 8.290 nan 0.000 0.507 139 K N -3.117 117.226 120.400 -0.095 0.000 2.631 139 K HA 0.321 4.641 4.320 -0.001 0.000 0.200 139 K C 0.342 176.882 176.600 -0.101 0.000 1.481 139 K CA -0.327 55.913 56.287 -0.078 0.000 1.087 139 K CB 0.582 33.050 32.500 -0.053 0.000 1.502 139 K HN 0.187 nan 8.250 nan 0.000 0.560 140 Q N 2.348 122.050 119.800 -0.162 0.000 2.305 140 Q HA 0.178 4.518 4.340 -0.001 0.000 0.271 140 Q C -1.342 174.470 176.000 -0.313 0.000 1.046 140 Q CA -0.392 55.305 55.803 -0.177 0.000 0.798 140 Q CB 2.517 31.181 28.738 -0.123 0.000 1.286 140 Q HN 0.363 nan 8.270 nan 0.000 0.435 141 Q N 1.553 121.223 119.800 -0.216 0.000 2.337 141 Q HA 0.236 4.576 4.340 -0.001 0.000 0.270 141 Q C -0.792 175.099 176.000 -0.181 0.000 1.002 141 Q CA 0.157 55.832 55.803 -0.213 0.000 0.888 141 Q CB 0.222 28.907 28.738 -0.088 0.000 1.222 141 Q HN 0.438 nan 8.270 nan 0.000 0.400 142 Y N 1.846 122.153 120.300 0.011 0.000 2.359 142 Y HA 0.176 4.726 4.550 -0.001 0.000 0.330 142 Y C 0.266 176.169 175.900 0.005 0.000 1.143 142 Y CA -0.797 57.311 58.100 0.013 0.000 1.318 142 Y CB 0.671 39.145 38.460 0.023 0.000 1.234 142 Y HN 0.474 nan 8.280 nan 0.000 0.522 143 L N 3.860 125.189 121.223 0.176 0.000 2.349 143 L HA 0.291 4.631 4.340 -0.001 0.000 0.275 143 L C -0.201 176.708 176.870 0.066 0.000 1.115 143 L CA 0.032 54.925 54.840 0.088 0.000 0.820 143 L CB 0.832 42.929 42.059 0.064 0.000 1.135 143 L HN 0.614 nan 8.230 nan 0.000 0.445 144 Q N 2.092 121.914 119.800 0.037 0.000 2.268 144 Q HA 0.322 4.661 4.340 -0.001 0.000 0.266 144 Q C -0.920 175.081 176.000 0.003 0.000 1.006 144 Q CA -0.577 55.235 55.803 0.014 0.000 0.824 144 Q CB 2.172 30.912 28.738 0.004 0.000 1.306 144 Q HN 0.772 nan 8.270 nan 0.000 0.424 145 S N 2.512 118.212 115.700 -0.001 0.000 2.614 145 S HA 0.230 4.699 4.470 -0.001 0.000 0.265 145 S C 1.410 176.005 174.600 -0.009 0.000 1.303 145 S CA -0.353 57.846 58.200 -0.003 0.000 1.000 145 S CB 0.382 63.581 63.200 -0.001 0.000 0.935 145 S HN 0.761 nan 8.310 nan 0.000 0.551 146 I N -1.975 118.591 120.570 -0.007 0.000 2.454 146 I HA -0.061 4.108 4.170 -0.001 0.000 0.254 146 I C 2.231 178.345 176.117 -0.006 0.000 1.156 146 I CA 1.332 62.627 61.300 -0.008 0.000 1.433 146 I CB -0.362 37.635 38.000 -0.004 0.000 1.082 146 I HN 0.658 nan 8.210 nan 0.000 0.432 147 E N 1.755 121.952 120.200 -0.004 0.000 2.072 147 E HA -0.187 4.163 4.350 -0.001 0.000 0.190 147 E C 2.002 178.598 176.600 -0.006 0.000 0.982 147 E CA 1.313 57.712 56.400 -0.002 0.000 0.803 147 E CB 0.050 29.750 29.700 -0.000 0.000 0.755 147 E HN 0.683 nan 8.360 nan 0.000 0.453 148 E N 0.054 120.247 120.200 -0.012 0.000 2.208 148 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 148 E C 2.101 178.682 176.600 -0.033 0.000 0.988 148 E CA 0.447 56.834 56.400 -0.021 0.000 0.828 148 E CB 0.038 29.725 29.700 -0.022 0.000 0.763 148 E HN -0.074 nan 8.360 nan 0.000 0.478 149 R N 1.698 122.179 120.500 -0.032 0.000 2.090 149 R HA -0.092 4.247 4.340 -0.001 0.000 0.228 149 R C 1.555 177.838 176.300 -0.029 0.000 1.110 149 R CA 1.381 57.452 56.100 -0.048 0.000 0.973 149 R CB -0.078 30.194 30.300 -0.048 0.000 0.869 149 R HN 0.114 nan 8.270 nan 0.000 0.440 150 E N 0.083 120.279 120.200 -0.007 0.000 2.338 150 E HA -0.135 4.215 4.350 -0.001 0.000 0.197 150 E C 1.406 178.021 176.600 0.024 0.000 1.007 150 E CA 0.800 57.210 56.400 0.017 0.000 0.849 150 E CB 0.086 29.796 29.700 0.016 0.000 0.774 150 E HN 0.347 nan 8.360 nan 0.000 0.506 151 K N 0.194 120.597 120.400 0.005 0.000 2.365 151 K HA -0.034 4.286 4.320 -0.001 0.000 0.199 151 K C 1.802 178.406 176.600 0.005 0.000 1.045 151 K CA 0.491 56.781 56.287 0.005 0.000 0.962 151 K CB 0.167 32.655 32.500 -0.021 0.000 0.759 151 K HN 0.154 nan 8.250 nan 0.000 0.469 152 L N 0.651 121.875 121.223 0.003 0.000 2.446 152 L HA 0.005 4.345 4.340 -0.001 0.000 0.219 152 L C 0.288 177.279 176.870 0.202 0.000 1.116 152 L CA 0.114 54.973 54.840 0.032 0.000 0.844 152 L CB -0.029 41.992 42.059 -0.063 0.000 0.970 152 L HN 0.048 nan 8.230 nan 0.000 0.457 153 D N 0.926 121.438 120.400 0.187 0.000 2.488 153 D HA 0.153 4.793 4.640 -0.001 0.000 0.238 153 D C 1.187 177.526 176.300 0.065 0.000 1.138 153 D CA 1.409 55.529 54.000 0.200 0.000 0.873 153 D CB 1.097 41.977 40.800 0.134 0.000 1.183 153 D HN 0.286 nan 8.370 nan 0.000 0.458 154 G N 1.650 110.418 108.800 -0.053 0.000 2.143 154 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.249 154 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.249 154 G C 0.782 175.646 174.900 -0.060 0.000 0.981 154 G CA 0.492 45.546 45.100 -0.076 0.000 0.665 154 G HN 0.503 nan 8.290 nan 0.000 0.528 155 L N -1.990 119.203 121.223 -0.049 0.000 2.713 155 L HA 0.222 4.561 4.340 -0.001 0.000 0.223 155 L C 2.251 179.109 176.870 -0.020 0.000 1.040 155 L CA 0.608 55.450 54.840 0.004 0.000 0.894 155 L CB -0.425 41.679 42.059 0.076 0.000 1.361 155 L HN 0.298 nan 8.230 nan 0.000 0.490 156 Y N 0.367 120.627 120.300 -0.067 0.000 2.439 156 Y HA 0.039 4.588 4.550 -0.001 0.000 0.292 156 Y C 1.847 177.727 175.900 -0.033 0.000 1.130 156 Y CA 0.625 58.677 58.100 -0.079 0.000 1.254 156 Y CB -0.642 37.750 38.460 -0.113 0.000 1.000 156 Y HN 0.051 nan 8.280 nan 0.000 0.554 157 E N 0.640 120.453 120.200 -0.646 0.000 2.333 157 E HA -0.088 4.261 4.350 -0.001 0.000 0.198 157 E C 0.819 177.310 176.600 -0.182 0.000 1.007 157 E CA 0.682 56.796 56.400 -0.477 0.000 0.845 157 E CB -0.412 28.994 29.700 -0.490 0.000 0.766 157 E HN 0.469 nan 8.360 nan 0.000 0.507 158 C N 1.054 120.284 119.300 -0.117 0.000 2.437 158 C HA -0.079 4.381 4.460 -0.001 0.000 0.399 158 C C 1.508 176.482 174.990 -0.028 0.000 1.478 158 C CA -0.260 58.727 59.018 -0.053 0.000 1.538 158 C CB -0.636 27.091 27.740 -0.021 0.000 2.506 158 C HN 0.367 nan 8.230 nan 0.000 0.603 159 I N 5.826 126.383 120.570 -0.022 0.000 3.956 159 I HA 0.213 4.382 4.170 -0.001 0.000 0.333 159 I C 1.336 177.460 176.117 0.012 0.000 1.302 159 I CA 0.458 61.755 61.300 -0.005 0.000 1.122 159 I CB -0.770 37.225 38.000 -0.008 0.000 1.013 159 I HN 0.892 nan 8.210 nan 0.000 0.405 160 L N 0.434 121.669 121.223 0.020 0.000 3.548 160 L HA -0.278 4.061 4.340 -0.001 0.000 0.443 160 L C 1.685 178.608 176.870 0.089 0.000 1.286 160 L CA 0.226 55.125 54.840 0.099 0.000 0.863 160 L CB -2.272 39.831 42.059 0.073 0.000 1.734 160 L HN 0.430 nan 8.230 nan 0.000 0.873 161 C N -2.017 117.283 119.300 0.000 0.000 2.481 161 C HA 0.550 5.010 4.460 -0.001 0.000 0.275 161 C C 2.036 176.902 174.990 -0.206 0.000 1.419 161 C CA 0.191 59.171 59.018 -0.062 0.000 1.773 161 C CB -0.278 27.433 27.740 -0.050 0.000 1.862 161 C HN 1.659 nan 8.230 nan 0.000 0.530 162 A N -1.135 121.500 122.820 -0.308 0.000 2.905 162 A HA -0.246 4.073 4.320 -0.001 0.000 0.260 162 A C 1.219 178.584 177.584 -0.365 0.000 1.398 162 A CA 0.952 52.585 52.037 -0.674 0.000 0.840 162 A CB -2.510 15.663 19.000 -1.378 0.000 1.059 162 A HN 0.817 nan 8.150 nan 0.000 0.647 163 C N -1.288 117.896 119.300 -0.194 0.000 2.486 163 C HA -0.082 4.378 4.460 -0.001 0.000 0.279 163 C C 2.911 177.836 174.990 -0.109 0.000 1.302 163 C CA 1.222 60.166 59.018 -0.122 0.000 1.720 163 C CB -1.367 26.326 27.740 -0.077 0.000 2.030 163 C HN 1.260 nan 8.230 nan 0.000 0.490 164 C N -0.101 119.134 119.300 -0.107 0.000 2.466 164 C HA -0.022 4.438 4.460 -0.001 0.000 0.278 164 C C 2.798 177.698 174.990 -0.151 0.000 1.288 164 C CA 1.122 60.078 59.018 -0.103 0.000 1.722 164 C CB -1.564 26.129 27.740 -0.078 0.000 2.017 164 C HN 0.528 nan 8.230 nan 0.000 0.488 165 S N 0.541 116.115 115.700 -0.210 0.000 2.383 165 S HA -0.145 4.324 4.470 -0.001 0.000 0.227 165 S C 2.007 176.378 174.600 -0.381 0.000 1.026 165 S CA 1.969 59.918 58.200 -0.418 0.000 0.981 165 S CB -0.696 62.176 63.200 -0.546 0.000 0.818 165 S HN 0.786 nan 8.310 nan 0.000 0.472 166 T N 1.553 115.992 114.554 -0.192 0.000 3.085 166 T HA 0.019 4.369 4.350 -0.001 0.000 0.263 166 T C 1.834 176.653 174.700 0.199 0.000 1.127 166 T CA 1.176 63.324 62.100 0.080 0.000 1.103 166 T CB -0.280 68.610 68.868 0.036 0.000 0.921 166 T HN 0.526 nan 8.240 nan 0.000 0.510 167 S N -0.785 114.904 115.700 -0.017 0.000 2.501 167 S HA 0.097 4.566 4.470 -0.001 0.000 0.220 167 S C 1.155 175.500 174.600 -0.425 0.000 0.997 167 S CA -0.301 57.856 58.200 -0.071 0.000 0.919 167 S CB -0.815 62.346 63.200 -0.065 0.000 0.778 167 S HN 0.529 nan 8.310 nan 0.000 0.523 168 C N 4.172 123.215 119.300 -0.429 0.000 2.627 168 C HA 0.453 4.912 4.460 -0.001 0.000 0.404 168 C C -1.188 173.191 174.990 -1.018 0.000 1.340 168 C CA -1.642 57.078 59.018 -0.497 0.000 1.758 168 C CB 0.483 28.125 27.740 -0.163 0.000 2.501 168 C HN 0.344 nan 8.230 nan 0.000 0.588 169 P HA -0.068 nan 4.420 nan 0.000 0.218 169 P C 1.717 178.555 177.300 -0.769 0.000 1.149 169 P CA 1.333 63.685 63.100 -1.245 0.000 0.817 169 P CB 0.097 31.445 31.700 -0.586 0.000 0.785 170 S N -1.741 113.756 115.700 -0.339 0.000 2.383 170 S HA -0.172 4.298 4.470 -0.001 0.000 0.227 170 S C 1.714 176.313 174.600 -0.001 0.000 1.026 170 S CA 0.824 58.954 58.200 -0.116 0.000 0.981 170 S CB -1.057 62.030 63.200 -0.188 0.000 0.818 170 S HN 0.191 nan 8.310 nan 0.000 0.472 171 Y N 0.396 120.650 120.300 -0.077 0.000 2.516 171 Y HA -0.060 4.489 4.550 -0.001 0.000 0.291 171 Y C 1.557 177.422 175.900 -0.058 0.000 1.131 171 Y CA 0.597 58.738 58.100 0.068 0.000 1.281 171 Y CB -0.049 38.442 38.460 0.052 0.000 1.013 171 Y HN 0.263 nan 8.280 nan 0.000 0.554 172 W N -0.661 120.355 121.300 -0.473 0.000 2.413 172 W HA -0.132 4.527 4.660 -0.001 0.000 0.315 172 W C 1.942 177.882 176.519 -0.966 0.000 1.186 172 W CA 0.971 57.709 57.345 -1.012 0.000 1.326 172 W CB -1.654 26.942 29.460 -1.439 0.000 1.153 172 W HN 0.179 nan 8.180 nan 0.000 0.489 173 W N -0.179 121.094 121.300 -0.045 0.000 2.436 173 W HA -0.065 4.595 4.660 -0.000 0.000 0.284 173 W C 0.725 177.246 176.519 0.004 0.000 1.225 173 W CA 0.629 57.956 57.345 -0.030 0.000 1.271 173 W CB -0.945 28.545 29.460 0.050 0.000 1.114 173 W HN -0.138 nan 8.180 nan 0.000 0.559 174 N N -0.220 118.587 118.700 0.178 0.000 2.541 174 N HA 0.189 4.928 4.740 -0.001 0.000 0.297 174 N C 1.271 176.809 175.510 0.047 0.000 1.503 174 N CA 0.030 53.193 53.050 0.187 0.000 0.919 174 N CB 0.716 39.406 38.487 0.340 0.000 1.305 174 N HN 0.071 nan 8.380 nan 0.000 0.501 175 G N 0.768 109.466 108.800 -0.170 0.000 2.471 175 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.219 175 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.219 175 G C 1.307 176.047 174.900 -0.267 0.000 1.125 175 G CA 0.788 45.566 45.100 -0.536 0.000 0.775 175 G HN 0.446 nan 8.290 nan 0.000 0.548 176 D N 0.888 121.244 120.400 -0.073 0.000 2.123 176 D HA -0.052 4.587 4.640 -0.001 0.000 0.200 176 D C 1.935 178.229 176.300 -0.009 0.000 0.976 176 D CA 0.895 54.881 54.000 -0.023 0.000 0.831 176 D CB -0.272 40.523 40.800 -0.008 0.000 0.974 176 D HN 0.325 nan 8.370 nan 0.000 0.469 177 K N -1.392 119.018 120.400 0.016 0.000 2.370 177 K HA 0.031 4.351 4.320 -0.001 0.000 0.194 177 K C -0.006 176.744 176.600 0.249 0.000 1.070 177 K CA -0.347 55.967 56.287 0.045 0.000 0.998 177 K CB 0.667 33.030 32.500 -0.228 0.000 0.911 177 K HN 0.085 nan 8.250 nan 0.000 0.533 178 Y N 1.728 122.119 120.300 0.152 0.000 2.327 178 Y HA 0.132 4.682 4.550 -0.000 0.000 0.336 178 Y C 0.913 176.945 175.900 0.220 0.000 1.035 178 Y CA -0.840 57.373 58.100 0.188 0.000 1.165 178 Y CB 0.607 39.183 38.460 0.194 0.000 1.181 178 Y HN -0.132 nan 8.280 nan 0.000 0.494 179 L N 4.999 126.054 121.223 -0.280 0.000 2.093 179 L HA 0.132 4.472 4.340 -0.001 0.000 0.208 179 L C 1.225 177.880 176.870 -0.359 0.000 1.085 179 L CA 1.081 55.782 54.840 -0.231 0.000 0.755 179 L CB -0.871 41.082 42.059 -0.177 0.000 0.904 179 L HN 1.011 nan 8.230 nan 0.000 0.435 180 G N -1.539 106.656 108.800 -1.008 0.000 2.663 180 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.686 180 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.686 180 G C -2.335 172.331 174.900 -0.389 0.000 1.246 180 G CA -0.542 44.121 45.100 -0.728 0.000 0.795 180 G HN -0.096 nan 8.290 nan 0.000 0.627 181 P HA -0.159 nan 4.420 nan 0.000 0.215 181 P C 2.363 179.614 177.300 -0.081 0.000 1.163 181 P CA 3.274 66.312 63.100 -0.103 0.000 0.894 181 P CB -0.058 31.592 31.700 -0.083 0.000 0.791 182 A N -0.807 121.975 122.820 -0.063 0.000 1.883 182 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 182 A C 2.367 179.932 177.584 -0.033 0.000 1.186 182 A CA 2.389 54.427 52.037 0.001 0.000 0.624 182 A CB -1.766 17.338 19.000 0.174 0.000 0.822 182 A HN 0.068 nan 8.150 nan 0.000 0.444 183 V N -0.098 119.746 119.914 -0.116 0.000 2.358 183 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 183 V C 2.530 178.624 176.094 -0.000 0.000 1.047 183 V CA 1.804 64.067 62.300 -0.063 0.000 1.035 183 V CB -0.829 30.899 31.823 -0.158 0.000 0.658 183 V HN 0.544 nan 8.190 nan 0.000 0.452 184 L N -0.994 120.197 121.223 -0.052 0.000 2.131 184 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 184 L C 2.507 179.404 176.870 0.046 0.000 1.092 184 L CA 1.687 56.516 54.840 -0.018 0.000 0.759 184 L CB -0.415 41.612 42.059 -0.052 0.000 0.903 184 L HN 0.341 nan 8.230 nan 0.000 0.435 185 M N -0.964 118.661 119.600 0.041 0.000 2.175 185 M HA -0.207 4.273 4.480 -0.001 0.000 0.264 185 M C 2.271 178.661 176.300 0.151 0.000 1.063 185 M CA 1.528 56.878 55.300 0.084 0.000 1.119 185 M CB 0.032 32.655 32.600 0.039 0.000 1.377 185 M HN 0.244 nan 8.290 nan 0.000 0.415 186 Q N -0.287 119.608 119.800 0.159 0.000 2.172 186 Q HA -0.005 4.335 4.340 -0.001 0.000 0.200 186 Q C 2.075 178.247 176.000 0.286 0.000 0.964 186 Q CA 1.548 57.499 55.803 0.247 0.000 0.855 186 Q CB -0.570 28.412 28.738 0.406 0.000 0.918 186 Q HN 0.625 nan 8.270 nan 0.000 0.444 187 A N -0.015 122.923 122.820 0.196 0.000 1.902 187 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 187 A C 1.966 179.654 177.584 0.173 0.000 1.181 187 A CA 1.337 53.465 52.037 0.151 0.000 0.623 187 A CB -0.786 18.255 19.000 0.068 0.000 0.818 187 A HN 0.393 nan 8.150 nan 0.000 0.443 188 Y N 0.030 120.354 120.300 0.040 0.000 2.314 188 Y HA -0.090 4.460 4.550 -0.001 0.000 0.293 188 Y C 2.473 178.375 175.900 0.004 0.000 1.129 188 Y CA 1.638 59.746 58.100 0.014 0.000 1.201 188 Y CB -0.203 38.255 38.460 -0.004 0.000 0.999 188 Y HN 0.225 nan 8.280 nan 0.000 0.541 189 R N -0.572 119.935 120.500 0.012 0.000 2.120 189 R HA -0.209 4.130 4.340 -0.001 0.000 0.234 189 R C 1.091 177.170 176.300 -0.369 0.000 1.123 189 R CA 1.928 57.913 56.100 -0.192 0.000 0.975 189 R CB -0.712 29.481 30.300 -0.178 0.000 0.866 189 R HN 0.514 nan 8.270 nan 0.000 0.446 190 W N -0.832 120.415 121.300 -0.089 0.000 3.278 190 W HA 0.208 4.868 4.660 -0.001 0.000 0.308 190 W C 1.888 178.326 176.519 -0.136 0.000 1.253 190 W CA -0.297 56.985 57.345 -0.105 0.000 1.759 190 W CB 0.136 29.528 29.460 -0.114 0.000 1.093 190 W HN -0.005 nan 8.180 nan 0.000 0.648 191 M N 0.403 119.981 119.600 -0.037 0.000 2.191 191 M HA -0.098 4.382 4.480 -0.001 0.000 0.262 191 M C 2.250 178.442 176.300 -0.180 0.000 1.083 191 M CA 1.222 56.457 55.300 -0.110 0.000 1.154 191 M CB -0.510 32.001 32.600 -0.148 0.000 1.344 191 M HN -0.059 nan 8.290 nan 0.000 0.431 192 I N -1.517 118.848 120.570 -0.343 0.000 3.111 192 I HA -0.026 4.144 4.170 -0.001 0.000 0.272 192 I C 0.318 176.333 176.117 -0.170 0.000 1.268 192 I CA 0.892 62.026 61.300 -0.278 0.000 1.467 192 I CB -1.402 36.371 38.000 -0.380 0.000 1.087 192 I HN 0.097 nan 8.210 nan 0.000 0.467 193 D N 2.917 123.223 120.400 -0.157 0.000 2.426 193 D HA -0.052 4.588 4.640 -0.001 0.000 0.261 193 D C 1.550 177.817 176.300 -0.055 0.000 1.245 193 D CA 0.670 54.603 54.000 -0.112 0.000 0.917 193 D CB 1.122 41.856 40.800 -0.111 0.000 1.123 193 D HN 0.443 nan 8.370 nan 0.000 0.508 194 S N 4.072 119.739 115.700 -0.055 0.000 2.442 194 S HA -0.178 4.291 4.470 -0.001 0.000 0.236 194 S C 1.634 176.212 174.600 -0.036 0.000 1.007 194 S CA 0.619 58.795 58.200 -0.039 0.000 0.965 194 S CB 0.062 63.243 63.200 -0.032 0.000 0.773 194 S HN 0.513 nan 8.310 nan 0.000 0.504 195 R N 1.220 121.700 120.500 -0.034 0.000 2.093 195 R HA 0.158 4.497 4.340 -0.001 0.000 0.224 195 R C 0.406 176.665 176.300 -0.068 0.000 1.101 195 R CA 0.898 56.953 56.100 -0.075 0.000 0.979 195 R CB -0.469 29.800 30.300 -0.053 0.000 0.877 195 R HN 0.451 nan 8.270 nan 0.000 0.441 196 D N 0.428 120.841 120.400 0.021 0.000 2.424 196 D HA -0.036 4.603 4.640 -0.001 0.000 0.244 196 D C 0.140 176.471 176.300 0.051 0.000 1.134 196 D CA 0.305 54.349 54.000 0.074 0.000 0.881 196 D CB 0.859 41.752 40.800 0.156 0.000 1.191 196 D HN -0.043 nan 8.370 nan 0.000 0.445 197 D N 2.198 122.662 120.400 0.105 0.000 2.388 197 D HA -0.006 4.633 4.640 -0.001 0.000 0.208 197 D C 0.342 176.643 176.300 0.002 0.000 1.035 197 D CA 0.191 54.217 54.000 0.043 0.000 0.875 197 D CB 0.068 40.882 40.800 0.023 0.000 0.984 197 D HN 0.378 nan 8.370 nan 0.000 0.508 198 F N 1.579 121.499 119.950 -0.050 0.000 2.913 198 F HA 0.138 4.665 4.527 -0.001 0.000 0.306 198 F C 1.658 177.416 175.800 -0.070 0.000 1.205 198 F CA 0.123 58.087 58.000 -0.059 0.000 1.359 198 F CB -0.186 38.770 39.000 -0.074 0.000 1.260 198 F HN -0.227 nan 8.300 nan 0.000 0.545 199 T N -1.729 112.838 114.554 0.021 0.000 2.896 199 T HA -0.165 4.185 4.350 -0.001 0.000 0.263 199 T C 2.011 176.657 174.700 -0.090 0.000 1.050 199 T CA 1.101 63.187 62.100 -0.024 0.000 1.140 199 T CB -0.008 68.839 68.868 -0.036 0.000 0.877 199 T HN 0.470 nan 8.240 nan 0.000 0.457 200 E N 1.272 121.412 120.200 -0.100 0.000 2.028 200 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 200 E C 2.263 178.762 176.600 -0.167 0.000 0.988 200 E CA 1.165 57.472 56.400 -0.155 0.000 0.799 200 E CB 0.058 29.736 29.700 -0.037 0.000 0.755 200 E HN 0.552 nan 8.360 nan 0.000 0.447 201 E N 0.561 120.729 120.200 -0.054 0.000 2.274 201 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 201 E C 1.997 178.586 176.600 -0.020 0.000 0.996 201 E CA 0.512 56.912 56.400 -0.000 0.000 0.840 201 E CB -0.312 29.439 29.700 0.087 0.000 0.772 201 E HN 0.257 nan 8.360 nan 0.000 0.491 202 R N 0.427 120.905 120.500 -0.038 0.000 2.092 202 R HA 0.038 4.378 4.340 -0.001 0.000 0.231 202 R C 2.534 178.779 176.300 -0.092 0.000 1.119 202 R CA 1.016 57.081 56.100 -0.059 0.000 0.970 202 R CB -0.247 30.025 30.300 -0.045 0.000 0.864 202 R HN 0.183 nan 8.270 nan 0.000 0.440 203 L N -0.402 120.715 121.223 -0.177 0.000 2.179 203 L HA -0.006 4.333 4.340 -0.001 0.000 0.208 203 L C 2.480 179.260 176.870 -0.149 0.000 1.096 203 L CA 0.833 55.529 54.840 -0.240 0.000 0.779 203 L CB -0.335 41.388 42.059 -0.561 0.000 0.922 203 L HN 0.173 nan 8.230 nan 0.000 0.443 204 A N -0.269 122.483 122.820 -0.114 0.000 2.067 204 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 204 A C 2.219 179.828 177.584 0.042 0.000 1.158 204 A CA 1.300 53.357 52.037 0.033 0.000 0.661 204 A CB -0.264 18.775 19.000 0.065 0.000 0.801 204 A HN 0.157 nan 8.150 nan 0.000 0.452 205 K N -0.196 120.208 120.400 0.006 0.000 2.365 205 K HA 0.140 4.459 4.320 -0.001 0.000 0.199 205 K C 0.983 177.596 176.600 0.022 0.000 1.045 205 K CA 0.790 57.084 56.287 0.011 0.000 0.962 205 K CB -0.389 32.101 32.500 -0.017 0.000 0.759 205 K HN 0.475 nan 8.250 nan 0.000 0.469 206 L N 0.804 122.035 121.223 0.014 0.000 2.700 206 L HA 0.186 4.526 4.340 -0.001 0.000 0.234 206 L C 0.398 177.313 176.870 0.075 0.000 1.156 206 L CA -0.174 54.671 54.840 0.008 0.000 0.946 206 L CB 0.209 42.226 42.059 -0.071 0.000 1.216 206 L HN -0.058 nan 8.230 nan 0.000 0.493 207 Q N 2.115 121.989 119.800 0.124 0.000 2.945 207 Q HA 0.081 4.421 4.340 -0.001 0.000 0.323 207 Q C -0.778 175.335 176.000 0.189 0.000 1.188 207 Q CA 0.240 56.158 55.803 0.191 0.000 0.929 207 Q CB -0.390 28.451 28.738 0.172 0.000 1.531 207 Q HN 0.579 nan 8.270 nan 0.000 0.444 208 D N -3.316 117.216 120.400 0.220 0.000 2.661 208 D HA 0.258 4.897 4.640 -0.001 0.000 0.228 208 D C -2.239 174.227 176.300 0.278 0.000 1.210 208 D CA -1.606 52.529 54.000 0.224 0.000 0.826 208 D CB 1.412 42.335 40.800 0.204 0.000 1.542 208 D HN -0.250 nan 8.370 nan 0.000 0.447 209 P HA -0.014 nan 4.420 nan 0.000 0.231 209 P C 0.147 177.398 177.300 -0.081 0.000 1.158 209 P CA 0.693 63.838 63.100 0.076 0.000 0.763 209 P CB 0.012 31.679 31.700 -0.054 0.000 0.805 210 F N -0.769 119.269 119.950 0.146 0.000 2.592 210 F HA 0.119 4.645 4.527 -0.001 0.000 0.280 210 F C 2.573 178.496 175.800 0.205 0.000 1.083 210 F CA 0.429 58.515 58.000 0.143 0.000 1.365 210 F CB -0.580 38.495 39.000 0.125 0.000 1.100 210 F HN -0.236 nan 8.300 nan 0.000 0.633 211 S N 0.659 116.555 115.700 0.326 0.000 2.353 211 S HA -0.184 4.285 4.470 -0.001 0.000 0.222 211 S C 1.775 176.501 174.600 0.210 0.000 1.035 211 S CA 2.008 60.342 58.200 0.224 0.000 1.025 211 S CB -0.405 62.866 63.200 0.117 0.000 0.902 211 S HN 0.306 nan 8.310 nan 0.000 0.440 212 L N -1.143 120.112 121.223 0.053 0.000 2.526 212 L HA 0.377 4.716 4.340 -0.001 0.000 0.210 212 L C 0.803 177.587 176.870 -0.144 0.000 1.048 212 L CA 0.835 55.624 54.840 -0.085 0.000 0.852 212 L CB -0.311 41.506 42.059 -0.403 0.000 1.128 212 L HN 0.160 nan 8.230 nan 0.000 0.482 213 Y N -0.159 120.134 120.300 -0.012 0.000 2.473 213 Y HA 0.149 4.699 4.550 -0.000 0.000 0.329 213 Y C 1.876 177.566 175.900 -0.350 0.000 1.207 213 Y CA 0.161 58.172 58.100 -0.149 0.000 1.266 213 Y CB -0.503 37.896 38.460 -0.102 0.000 1.091 213 Y HN 0.151 nan 8.280 nan 0.000 0.501 214 R N -0.501 119.784 120.500 -0.359 0.000 2.334 214 R HA 0.143 4.483 4.340 -0.001 0.000 0.216 214 R C 0.096 175.785 176.300 -1.018 0.000 0.905 214 R CA -0.115 55.575 56.100 -0.685 0.000 1.064 214 R CB -0.387 29.528 30.300 -0.641 0.000 1.046 214 R HN 0.316 nan 8.270 nan 0.000 0.508 215 C N 1.123 119.949 119.300 -0.790 0.000 2.585 215 C HA 0.225 4.685 4.460 -0.001 0.000 0.406 215 C C 0.422 175.061 174.990 -0.586 0.000 1.312 215 C CA -0.374 58.329 59.018 -0.525 0.000 1.924 215 C CB -0.059 27.584 27.740 -0.161 0.000 2.578 215 C HN 0.565 nan 8.230 nan 0.000 0.580 216 H N 3.495 122.502 119.070 -0.106 0.000 2.575 216 H HA 0.122 4.677 4.556 -0.001 0.000 0.256 216 H C 1.226 176.525 175.328 -0.049 0.000 1.162 216 H CA 0.974 56.982 56.048 -0.066 0.000 0.969 216 H CB -0.183 29.538 29.762 -0.068 0.000 1.796 216 H HN 1.014 nan 8.280 nan 0.000 0.607 217 T N -0.957 113.604 114.554 0.012 0.000 3.720 217 T HA -0.211 4.139 4.350 -0.001 0.000 0.381 217 T C 1.232 175.932 174.700 -0.000 0.000 0.763 217 T CA 0.698 62.797 62.100 -0.001 0.000 1.957 217 T CB -2.628 66.240 68.868 -0.000 0.000 1.767 217 T HN 0.424 nan 8.240 nan 0.000 0.743 218 I N -0.254 120.310 120.570 -0.009 0.000 2.439 218 I HA -0.005 4.165 4.170 -0.001 0.000 0.251 218 I C 2.057 178.148 176.117 -0.043 0.000 1.139 218 I CA 1.132 62.415 61.300 -0.027 0.000 1.438 218 I CB -0.242 37.725 38.000 -0.056 0.000 1.085 218 I HN 0.577 nan 8.210 nan 0.000 0.427 219 M N 0.330 119.901 119.600 -0.049 0.000 2.705 219 M HA -0.240 4.240 4.480 -0.001 0.000 0.213 219 M C 0.388 176.653 176.300 -0.057 0.000 0.480 219 M CA 0.477 55.748 55.300 -0.048 0.000 0.656 219 M CB -2.322 30.258 32.600 -0.034 0.000 2.443 219 M HN 0.452 nan 8.290 nan 0.000 0.703 220 N N -0.294 118.356 118.700 -0.083 0.000 2.424 220 N HA -0.009 4.731 4.740 -0.001 0.000 0.178 220 N C 1.603 177.063 175.510 -0.082 0.000 1.060 220 N CA 1.253 54.250 53.050 -0.090 0.000 0.901 220 N CB 0.351 38.752 38.487 -0.144 0.000 0.979 220 N HN 0.842 nan 8.380 nan 0.000 0.451 221 C N -0.497 118.754 119.300 -0.082 0.000 2.466 221 C HA 0.070 4.530 4.460 -0.001 0.000 0.278 221 C C 2.622 177.577 174.990 -0.058 0.000 1.288 221 C CA 0.432 59.404 59.018 -0.075 0.000 1.722 221 C CB -1.115 26.582 27.740 -0.072 0.000 2.017 221 C HN 0.192 nan 8.230 nan 0.000 0.488 222 T N 1.234 115.758 114.554 -0.051 0.000 2.857 222 T HA 0.104 4.453 4.350 -0.001 0.000 0.266 222 T C 2.071 176.749 174.700 -0.037 0.000 1.048 222 T CA 1.697 63.772 62.100 -0.043 0.000 1.139 222 T CB -0.764 68.080 68.868 -0.040 0.000 0.874 222 T HN 0.736 nan 8.240 nan 0.000 0.455 223 G N 0.153 108.931 108.800 -0.036 0.000 2.498 223 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.219 223 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.219 223 G C 1.495 176.381 174.900 -0.024 0.000 1.119 223 G CA 1.296 46.379 45.100 -0.027 0.000 0.766 223 G HN 0.498 nan 8.290 nan 0.000 0.552 224 T N -1.098 113.439 114.554 -0.030 0.000 2.985 224 T HA 0.098 4.448 4.350 -0.001 0.000 0.254 224 T C 1.096 175.779 174.700 -0.029 0.000 1.021 224 T CA -0.205 61.880 62.100 -0.024 0.000 0.957 224 T CB -0.490 68.364 68.868 -0.023 0.000 1.047 224 T HN 0.201 nan 8.240 nan 0.000 0.511 225 C N 4.227 123.506 119.300 -0.035 0.000 2.517 225 C HA 0.201 4.660 4.460 -0.001 0.000 0.403 225 C C -0.741 174.229 174.990 -0.032 0.000 1.467 225 C CA -1.251 57.745 59.018 -0.038 0.000 1.542 225 C CB 0.584 28.300 27.740 -0.041 0.000 2.482 225 C HN 0.386 nan 8.230 nan 0.000 0.610 226 P HA -0.023 nan 4.420 nan 0.000 0.222 226 P C 1.046 178.329 177.300 -0.029 0.000 1.153 226 P CA 1.300 64.384 63.100 -0.027 0.000 0.798 226 P CB 0.013 31.697 31.700 -0.026 0.000 0.796 227 K N -1.172 119.206 120.400 -0.037 0.000 2.404 227 K HA 0.231 4.550 4.320 -0.001 0.000 0.194 227 K C 1.144 177.716 176.600 -0.047 0.000 1.023 227 K CA 0.635 56.896 56.287 -0.044 0.000 1.094 227 K CB -0.422 32.044 32.500 -0.057 0.000 0.841 227 K HN 0.175 nan 8.250 nan 0.000 0.523 228 G N 2.042 110.818 108.800 -0.039 0.000 2.160 228 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.251 228 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.251 228 G C 0.131 175.007 174.900 -0.041 0.000 1.008 228 G CA 0.201 45.279 45.100 -0.036 0.000 0.724 228 G HN 0.210 nan 8.290 nan 0.000 0.514 229 L N -0.751 120.444 121.223 -0.048 0.000 2.468 229 L HA 0.417 4.756 4.340 -0.001 0.000 0.254 229 L C 0.982 177.827 176.870 -0.043 0.000 1.171 229 L CA -0.516 54.294 54.840 -0.050 0.000 0.809 229 L CB 0.837 42.861 42.059 -0.058 0.000 1.155 229 L HN 0.220 nan 8.230 nan 0.000 0.473 230 N N 0.214 118.889 118.700 -0.041 0.000 2.851 230 N HA 0.263 5.003 4.740 -0.001 0.000 0.248 230 N C -2.119 173.359 175.510 -0.053 0.000 1.221 230 N CA -1.329 51.695 53.050 -0.044 0.000 0.847 230 N CB 1.188 39.651 38.487 -0.040 0.000 1.150 230 N HN 0.317 nan 8.380 nan 0.000 0.507 231 P HA 0.026 nan 4.420 nan 0.000 0.218 231 P C 1.441 178.694 177.300 -0.077 0.000 1.152 231 P CA 0.686 63.751 63.100 -0.058 0.000 0.826 231 P CB 0.242 31.913 31.700 -0.049 0.000 0.790 232 G N 0.728 109.488 108.800 -0.067 0.000 2.422 232 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.218 232 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.218 232 G C 1.667 176.514 174.900 -0.089 0.000 1.146 232 G CA 1.254 46.314 45.100 -0.066 0.000 0.769 232 G HN 0.256 nan 8.290 nan 0.000 0.547 233 K N 1.219 121.563 120.400 -0.093 0.000 2.097 233 K HA 0.155 4.474 4.320 -0.001 0.000 0.206 233 K C 2.542 179.020 176.600 -0.203 0.000 1.049 233 K CA 1.681 57.901 56.287 -0.111 0.000 0.933 233 K CB -0.599 31.853 32.500 -0.080 0.000 0.717 233 K HN 0.167 nan 8.250 nan 0.000 0.442 234 A N 0.503 123.172 122.820 -0.252 0.000 1.969 234 A HA -0.006 4.314 4.320 -0.001 0.000 0.218 234 A C 2.189 179.466 177.584 -0.512 0.000 1.169 234 A CA 1.435 53.162 52.037 -0.517 0.000 0.635 234 A CB -0.548 18.258 19.000 -0.324 0.000 0.810 234 A HN 0.359 nan 8.150 nan 0.000 0.445 235 I N -0.291 120.128 120.570 -0.251 0.000 2.202 235 I HA -0.221 3.948 4.170 -0.001 0.000 0.242 235 I C 2.903 178.931 176.117 -0.149 0.000 1.091 235 I CA 1.027 62.230 61.300 -0.163 0.000 1.368 235 I CB -0.277 37.676 38.000 -0.077 0.000 1.058 235 I HN 0.318 nan 8.210 nan 0.000 0.410 236 A N 0.063 122.804 122.820 -0.132 0.000 2.019 236 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 236 A C 2.167 179.695 177.584 -0.093 0.000 1.164 236 A CA 1.767 53.753 52.037 -0.084 0.000 0.644 236 A CB -0.456 18.506 19.000 -0.064 0.000 0.805 236 A HN 0.368 nan 8.150 nan 0.000 0.449 237 E N -0.094 119.991 120.200 -0.192 0.000 2.158 237 E HA -0.021 4.328 4.350 -0.001 0.000 0.191 237 E C 1.678 178.233 176.600 -0.075 0.000 0.982 237 E CA 0.729 57.026 56.400 -0.172 0.000 0.823 237 E CB -0.270 29.218 29.700 -0.355 0.000 0.766 237 E HN 0.687 nan 8.360 nan 0.000 0.468 238 I N 0.529 121.021 120.570 -0.129 0.000 2.179 238 I HA -0.290 3.879 4.170 -0.001 0.000 0.242 238 I C 2.068 178.204 176.117 0.033 0.000 1.088 238 I CA 1.193 62.505 61.300 0.021 0.000 1.357 238 I CB -0.229 37.764 38.000 -0.012 0.000 1.051 238 I HN 0.013 nan 8.210 nan 0.000 0.409 239 K N 0.920 121.325 120.400 0.008 0.000 2.152 239 K HA -0.196 4.124 4.320 -0.001 0.000 0.206 239 K C 2.069 178.739 176.600 0.117 0.000 1.048 239 K CA 1.314 57.650 56.287 0.083 0.000 0.933 239 K CB -0.135 32.420 32.500 0.091 0.000 0.721 239 K HN 0.324 nan 8.250 nan 0.000 0.447 240 K N 0.267 120.715 120.400 0.080 0.000 2.103 240 K HA -0.003 4.317 4.320 -0.001 0.000 0.204 240 K C 2.089 178.760 176.600 0.118 0.000 1.052 240 K CA 1.074 57.413 56.287 0.087 0.000 0.945 240 K CB -0.002 32.535 32.500 0.061 0.000 0.722 240 K HN 0.159 nan 8.250 nan 0.000 0.443 241 M N 0.099 119.777 119.600 0.132 0.000 2.254 241 M HA -0.060 4.420 4.480 -0.001 0.000 0.265 241 M C 2.090 178.541 176.300 0.251 0.000 1.066 241 M CA 1.086 56.481 55.300 0.159 0.000 1.123 241 M CB -0.069 32.608 32.600 0.129 0.000 1.388 241 M HN 0.103 nan 8.290 nan 0.000 0.425 242 M N -0.325 119.419 119.600 0.240 0.000 2.229 242 M HA -0.073 4.406 4.480 -0.001 0.000 0.264 242 M C 2.110 178.636 176.300 0.377 0.000 1.063 242 M CA 1.298 56.823 55.300 0.375 0.000 1.114 242 M CB -0.942 31.836 32.600 0.298 0.000 1.387 242 M HN 0.286 nan 8.290 nan 0.000 0.420 243 A N -0.404 122.551 122.820 0.225 0.000 2.238 243 A HA 0.057 4.376 4.320 -0.001 0.000 0.210 243 A C 1.887 179.511 177.584 0.066 0.000 1.179 243 A CA 1.198 53.304 52.037 0.116 0.000 0.827 243 A CB -0.507 18.546 19.000 0.089 0.000 0.856 243 A HN 0.545 nan 8.150 nan 0.000 0.488 244 T N -3.695 110.929 114.554 0.117 0.000 2.959 244 T HA 0.203 4.553 4.350 -0.001 0.000 0.254 244 T C 0.539 175.290 174.700 0.085 0.000 1.003 244 T CA 0.060 62.206 62.100 0.078 0.000 0.950 244 T CB -0.681 68.240 68.868 0.088 0.000 1.090 244 T HN 0.473 nan 8.240 nan 0.000 0.503 245 Y N 2.573 122.893 120.300 0.033 0.000 2.442 245 Y HA 0.619 5.168 4.550 -0.000 0.000 0.330 245 Y C 0.120 176.032 175.900 0.019 0.000 1.129 245 Y CA -1.435 56.680 58.100 0.025 0.000 1.365 245 Y CB 0.639 39.116 38.460 0.028 0.000 1.233 245 Y HN -0.252 nan 8.280 nan 0.000 0.529 246 K N 3.198 123.589 120.400 -0.015 0.000 2.148 246 K HA 0.240 4.560 4.320 -0.001 0.000 0.239 246 K C -0.274 176.300 176.600 -0.043 0.000 1.018 246 K CA -0.485 55.750 56.287 -0.087 0.000 0.923 246 K CB 1.063 33.548 32.500 -0.025 0.000 1.117 246 K HN 1.078 nan 8.250 nan 0.000 0.477 247 E N 0.000 120.167 120.200 -0.055 0.000 2.725 247 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 247 E CB 0.000 29.713 29.700 0.022 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440