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 1di6_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATLRIGLVSI SDRXXXXXXX DKGIPALEEW LTSALTTPFE LETRLIPDEQ DATA SEQUENCE AIIEQTLCEL VDEMSCHLVL TTGGTGPARR DVTPDATLAV ADREMPGFGE DATA SEQUENCE QMRQISLHFV PTAILSRQVG VIRKQALILN LPGQPKSIKE TLEGVKDAEG DATA SEQUENCE NVVVHGIFAS VPYCIQLLEG PYVETAPEVV AAFRPKSARR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.621 177.584 0.062 0.000 1.274 2 A CA 0.000 52.068 52.037 0.051 0.000 0.836 2 A CB 0.000 19.023 19.000 0.038 0.000 0.831 3 T N 1.312 115.911 114.554 0.075 0.000 2.814 3 T HA 0.435 4.785 4.350 -0.000 0.000 0.297 3 T C 0.004 174.789 174.700 0.142 0.000 0.956 3 T CA 0.168 62.331 62.100 0.105 0.000 1.123 3 T CB 0.261 69.186 68.868 0.096 0.000 0.902 3 T HN 0.757 nan 8.240 nan 0.000 0.528 4 L N 5.048 126.373 121.223 0.171 0.000 2.313 4 L HA 0.312 4.652 4.340 -0.000 0.000 0.282 4 L C 0.290 177.370 176.870 0.350 0.000 1.092 4 L CA 0.092 55.064 54.840 0.220 0.000 0.831 4 L CB 0.178 42.347 42.059 0.185 0.000 1.159 4 L HN 0.507 nan 8.230 nan 0.000 0.442 5 R N 6.804 127.599 120.500 0.492 0.000 2.198 5 R HA 0.510 4.850 4.340 -0.000 0.000 0.339 5 R C -0.993 175.419 176.300 0.186 0.000 1.020 5 R CA -0.367 55.881 56.100 0.247 0.000 0.864 5 R CB 0.671 31.005 30.300 0.056 0.000 1.105 5 R HN 0.602 nan 8.270 nan 0.000 0.463 6 I N 1.534 122.205 120.570 0.168 0.000 2.378 6 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 6 I C 0.696 176.861 176.117 0.079 0.000 0.992 6 I CA -0.782 60.588 61.300 0.117 0.000 1.154 6 I CB 2.125 40.184 38.000 0.099 0.000 1.315 6 I HN 0.598 nan 8.210 nan 0.000 0.448 7 G N 6.944 115.771 108.800 0.046 0.000 2.348 7 G HA2 0.685 4.645 3.960 -0.000 0.000 0.312 7 G HA3 0.685 4.645 3.960 -0.000 0.000 0.312 7 G C -0.761 174.154 174.900 0.026 0.000 1.126 7 G CA -0.478 44.640 45.100 0.030 0.000 0.865 7 G HN 0.464 nan 8.290 nan 0.000 0.474 8 L N 2.367 123.605 121.223 0.026 0.000 2.349 8 L HA 0.472 4.811 4.340 -0.000 0.000 0.278 8 L C -0.689 176.187 176.870 0.010 0.000 0.996 8 L CA -1.001 53.850 54.840 0.018 0.000 0.825 8 L CB 2.163 44.238 42.059 0.028 0.000 1.243 8 L HN 0.158 nan 8.230 nan 0.000 0.412 9 V N 1.725 121.640 119.914 0.001 0.000 2.407 9 V HA 0.323 4.443 4.120 -0.000 0.000 0.291 9 V C -0.015 176.075 176.094 -0.005 0.000 1.018 9 V CA -0.413 61.886 62.300 -0.002 0.000 0.842 9 V CB 1.745 33.564 31.823 -0.006 0.000 0.996 9 V HN 0.775 nan 8.190 nan 0.000 0.426 10 S N 5.797 121.496 115.700 -0.003 0.000 2.422 10 S HA 0.691 5.161 4.470 -0.000 0.000 0.308 10 S C -0.589 174.008 174.600 -0.005 0.000 1.097 10 S CA -0.427 57.770 58.200 -0.005 0.000 1.099 10 S CB 0.293 63.492 63.200 -0.003 0.000 0.976 10 S HN 0.553 nan 8.310 nan 0.000 0.471 11 I N 4.285 124.850 120.570 -0.008 0.000 2.330 11 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 11 I C 0.163 176.276 176.117 -0.007 0.000 1.025 11 I CA -0.139 61.157 61.300 -0.007 0.000 1.197 11 I CB 1.661 39.656 38.000 -0.008 0.000 1.358 11 I HN 0.465 nan 8.210 nan 0.000 0.467 12 S N 4.069 119.766 115.700 -0.005 0.000 2.437 12 S HA 0.253 4.723 4.470 -0.000 0.000 0.305 12 S C 0.729 175.327 174.600 -0.004 0.000 1.109 12 S CA -0.770 57.427 58.200 -0.004 0.000 1.099 12 S CB 0.752 63.950 63.200 -0.003 0.000 1.004 12 S HN 0.563 nan 8.310 nan 0.000 0.475 13 D N 2.931 123.328 120.400 -0.004 0.000 2.312 13 D HA 0.039 4.678 4.640 -0.000 0.000 0.211 13 D C 1.509 177.807 176.300 -0.003 0.000 0.964 13 D CA 0.500 54.498 54.000 -0.003 0.000 0.877 13 D CB -0.223 40.575 40.800 -0.003 0.000 0.924 13 D HN 0.620 nan 8.370 nan 0.000 0.515 23 K N 1.545 121.944 120.400 -0.002 0.000 2.360 23 K HA 0.265 4.585 4.320 -0.000 0.000 0.196 23 K C 1.690 178.289 176.600 -0.003 0.000 1.049 23 K CA 0.262 56.548 56.287 -0.002 0.000 1.049 23 K CB 0.978 33.474 32.500 -0.007 0.000 0.881 23 K HN 0.385 nan 8.250 nan 0.000 0.542 24 G N 2.182 110.979 108.800 -0.005 0.000 2.424 24 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.214 24 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.214 24 G C 1.406 176.306 174.900 -0.001 0.000 1.202 24 G CA 0.371 45.466 45.100 -0.009 0.000 0.793 24 G HN -0.015 nan 8.290 nan 0.000 0.534 25 I N 2.197 122.771 120.570 0.006 0.000 2.127 25 I HA -0.093 4.077 4.170 -0.000 0.000 0.241 25 I C 0.031 176.164 176.117 0.026 0.000 1.075 25 I CA 1.184 62.494 61.300 0.017 0.000 1.334 25 I CB -2.025 35.986 38.000 0.019 0.000 1.040 25 I HN 0.122 nan 8.210 nan 0.000 0.405 26 P HA -0.122 nan 4.420 nan 0.000 0.216 26 P C 1.677 178.998 177.300 0.035 0.000 1.150 26 P CA 2.028 65.146 63.100 0.029 0.000 0.837 26 P CB -0.039 31.674 31.700 0.021 0.000 0.786 27 A N -0.732 122.103 122.820 0.026 0.000 1.902 27 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 27 A C 2.226 179.846 177.584 0.061 0.000 1.181 27 A CA 1.368 53.425 52.037 0.033 0.000 0.623 27 A CB -1.607 17.394 19.000 0.002 0.000 0.818 27 A HN 0.120 nan 8.150 nan 0.000 0.443 28 L N -0.853 120.395 121.223 0.041 0.000 2.056 28 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 28 L C 2.589 179.505 176.870 0.078 0.000 1.078 28 L CA 1.481 56.355 54.840 0.055 0.000 0.749 28 L CB -0.551 41.519 42.059 0.019 0.000 0.901 28 L HN 0.468 nan 8.230 nan 0.000 0.433 29 E N 0.109 120.352 120.200 0.072 0.000 2.077 29 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 29 E C 2.057 178.713 176.600 0.093 0.000 0.989 29 E CA 1.333 57.789 56.400 0.094 0.000 0.800 29 E CB -0.023 29.732 29.700 0.092 0.000 0.746 29 E HN 0.529 nan 8.360 nan 0.000 0.452 30 E N 0.065 120.313 120.200 0.080 0.000 2.051 30 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 30 E C 1.727 178.354 176.600 0.045 0.000 0.991 30 E CA 1.106 57.543 56.400 0.062 0.000 0.799 30 E CB -0.225 29.512 29.700 0.062 0.000 0.748 30 E HN 0.330 nan 8.360 nan 0.000 0.449 31 W N 1.402 122.655 121.300 -0.079 0.000 2.379 31 W HA -0.114 4.546 4.660 0.000 0.000 0.307 31 W C 1.797 178.202 176.519 -0.189 0.000 1.200 31 W CA 1.262 58.532 57.345 -0.126 0.000 1.297 31 W CB -0.159 29.213 29.460 -0.148 0.000 1.140 31 W HN -0.039 nan 8.180 nan 0.000 0.507 32 L N -0.408 120.759 121.223 -0.094 0.000 2.083 32 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 32 L C 2.378 179.025 176.870 -0.370 0.000 1.083 32 L CA 1.750 56.344 54.840 -0.409 0.000 0.752 32 L CB -1.280 40.481 42.059 -0.496 0.000 0.899 32 L HN -0.100 nan 8.230 nan 0.000 0.433 33 T N -0.913 113.605 114.554 -0.061 0.000 2.788 33 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 33 T C 2.109 176.769 174.700 -0.067 0.000 1.044 33 T CA 1.640 63.815 62.100 0.125 0.000 1.139 33 T CB -0.174 68.775 68.868 0.134 0.000 0.867 33 T HN 0.552 nan 8.240 nan 0.000 0.454 34 S N 1.294 116.850 115.700 -0.240 0.000 2.414 34 S HA 0.202 4.672 4.470 -0.000 0.000 0.227 34 S C 2.313 176.664 174.600 -0.415 0.000 1.022 34 S CA 0.647 58.669 58.200 -0.296 0.000 0.958 34 S CB -0.309 62.691 63.200 -0.333 0.000 0.797 34 S HN 0.461 nan 8.310 nan 0.000 0.493 35 A N 1.184 123.581 122.820 -0.706 0.000 1.943 35 A HA 0.476 4.796 4.320 -0.000 0.000 0.213 35 A C 1.014 178.381 177.584 -0.362 0.000 1.181 35 A CA 0.101 51.699 52.037 -0.733 0.000 0.653 35 A CB -0.363 17.719 19.000 -1.530 0.000 0.833 35 A HN 0.519 nan 8.150 nan 0.000 0.451 36 L N 0.707 121.774 121.223 -0.259 0.000 2.326 36 L HA 0.248 4.588 4.340 -0.000 0.000 0.278 36 L C 1.460 178.357 176.870 0.044 0.000 1.092 36 L CA 0.104 54.918 54.840 -0.043 0.000 0.810 36 L CB 1.618 43.691 42.059 0.024 0.000 1.153 36 L HN 0.425 nan 8.230 nan 0.000 0.439 37 T N -3.591 110.998 114.554 0.057 0.000 2.990 37 T HA 0.061 4.411 4.350 -0.000 0.000 0.250 37 T C 0.736 175.485 174.700 0.081 0.000 1.041 37 T CA 0.007 62.141 62.100 0.056 0.000 1.010 37 T CB -0.031 68.860 68.868 0.039 0.000 1.003 37 T HN 0.615 nan 8.240 nan 0.000 0.499 38 T N 1.905 116.526 114.554 0.112 0.000 2.918 38 T HA 0.570 4.920 4.350 -0.000 0.000 0.283 38 T C -2.797 171.999 174.700 0.159 0.000 1.001 38 T CA -1.886 60.287 62.100 0.120 0.000 1.041 38 T CB 0.958 69.903 68.868 0.128 0.000 1.028 38 T HN 0.007 nan 8.240 nan 0.000 0.511 39 P HA 0.332 nan 4.420 nan 0.000 0.271 39 P C -0.948 176.456 177.300 0.173 0.000 1.218 39 P CA -0.329 62.809 63.100 0.065 0.000 0.780 39 P CB 0.144 31.854 31.700 0.017 0.000 0.901 40 F N -1.115 118.860 119.950 0.041 0.000 2.643 40 F HA 0.715 5.242 4.527 -0.000 0.000 0.314 40 F C -0.908 174.923 175.800 0.051 0.000 1.096 40 F CA -1.286 56.749 58.000 0.059 0.000 0.953 40 F CB 1.807 40.846 39.000 0.066 0.000 1.345 40 F HN 0.376 nan 8.300 nan 0.000 0.468 41 E N 2.351 122.711 120.200 0.268 0.000 2.272 41 E HA 0.643 4.993 4.350 -0.000 0.000 0.269 41 E C -1.985 174.760 176.600 0.242 0.000 0.877 41 E CA -0.983 55.506 56.400 0.148 0.000 0.755 41 E CB 2.820 32.565 29.700 0.076 0.000 1.192 41 E HN 0.770 nan 8.360 nan 0.000 0.422 42 L N 1.847 123.187 121.223 0.196 0.000 2.325 42 L HA 0.456 4.795 4.340 -0.000 0.000 0.278 42 L C -0.140 176.787 176.870 0.095 0.000 1.023 42 L CA -1.009 53.934 54.840 0.172 0.000 0.811 42 L CB 1.548 43.723 42.059 0.192 0.000 1.249 42 L HN 0.553 nan 8.230 nan 0.000 0.431 43 E N 2.420 122.664 120.200 0.074 0.000 2.186 43 E HA 0.270 4.620 4.350 -0.000 0.000 0.255 43 E C -0.635 175.989 176.600 0.039 0.000 0.881 43 E CA -0.268 56.159 56.400 0.045 0.000 0.752 43 E CB 1.992 31.710 29.700 0.029 0.000 1.176 43 E HN 0.619 nan 8.360 nan 0.000 0.421 44 T N 1.262 115.837 114.554 0.035 0.000 2.824 44 T HA 0.688 5.038 4.350 -0.000 0.000 0.280 44 T C 0.076 174.787 174.700 0.019 0.000 0.995 44 T CA -0.996 61.121 62.100 0.029 0.000 1.009 44 T CB 1.588 70.477 68.868 0.034 0.000 0.955 44 T HN 0.108 nan 8.240 nan 0.000 0.452 45 R N 2.242 122.751 120.500 0.014 0.000 2.574 45 R HA 0.506 4.846 4.340 -0.000 0.000 0.288 45 R C -1.601 174.702 176.300 0.006 0.000 1.004 45 R CA -0.906 55.199 56.100 0.008 0.000 0.895 45 R CB 1.837 32.140 30.300 0.005 0.000 1.191 45 R HN 0.688 nan 8.270 nan 0.000 0.444 46 L N 5.198 126.424 121.223 0.005 0.000 2.294 46 L HA 0.601 4.940 4.340 -0.000 0.000 0.283 46 L C -0.533 176.337 176.870 0.001 0.000 1.015 46 L CA -0.420 54.422 54.840 0.003 0.000 0.831 46 L CB 0.751 42.812 42.059 0.004 0.000 1.217 46 L HN 0.671 nan 8.230 nan 0.000 0.420 47 I N 2.719 123.288 120.570 -0.001 0.000 2.934 47 I HA 0.775 4.945 4.170 -0.000 0.000 0.306 47 I C -2.596 173.519 176.117 -0.002 0.000 1.110 47 I CA -2.349 58.950 61.300 -0.001 0.000 1.019 47 I CB 2.231 40.230 38.000 -0.002 0.000 1.227 47 I HN 0.342 nan 8.210 nan 0.000 0.434 48 P HA 0.084 nan 4.420 nan 0.000 0.272 48 P C -1.049 176.249 177.300 -0.003 0.000 1.230 48 P CA -0.034 63.065 63.100 -0.002 0.000 0.788 48 P CB 0.370 32.069 31.700 -0.002 0.000 0.949 49 D N 0.638 121.037 120.400 -0.003 0.000 2.608 49 D HA 0.095 4.735 4.640 -0.000 0.000 0.224 49 D C -0.321 175.977 176.300 -0.003 0.000 1.123 49 D CA 0.002 54.000 54.000 -0.004 0.000 1.030 49 D CB -0.389 40.409 40.800 -0.004 0.000 1.093 49 D HN 0.127 nan 8.370 nan 0.000 0.497 50 E N 1.010 121.208 120.200 -0.003 0.000 2.241 50 E HA 0.058 4.408 4.350 -0.000 0.000 0.263 50 E C 0.748 177.346 176.600 -0.003 0.000 0.882 50 E CA -0.560 55.839 56.400 -0.003 0.000 0.769 50 E CB 2.114 31.812 29.700 -0.002 0.000 1.185 50 E HN 0.381 nan 8.360 nan 0.000 0.415 51 Q N 2.732 122.531 119.800 -0.003 0.000 2.112 51 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 51 Q C 1.536 177.534 176.000 -0.003 0.000 0.987 51 Q CA 2.293 58.094 55.803 -0.003 0.000 0.858 51 Q CB 0.100 28.836 28.738 -0.003 0.000 0.905 51 Q HN 0.624 nan 8.270 nan 0.000 0.420 52 A N 0.237 123.056 122.820 -0.003 0.000 1.969 52 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 52 A C 1.904 179.486 177.584 -0.003 0.000 1.169 52 A CA 1.096 53.131 52.037 -0.003 0.000 0.635 52 A CB -0.459 18.540 19.000 -0.002 0.000 0.810 52 A HN 0.490 nan 8.150 nan 0.000 0.445 53 I N -0.557 120.011 120.570 -0.003 0.000 2.439 53 I HA -0.174 3.996 4.170 -0.000 0.000 0.251 53 I C 2.121 178.235 176.117 -0.004 0.000 1.139 53 I CA 0.859 62.157 61.300 -0.003 0.000 1.438 53 I CB -0.257 37.742 38.000 -0.003 0.000 1.085 53 I HN 0.278 nan 8.210 nan 0.000 0.427 54 I N 0.796 121.363 120.570 -0.005 0.000 2.202 54 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 54 I C 2.425 178.538 176.117 -0.007 0.000 1.091 54 I CA 1.459 62.755 61.300 -0.006 0.000 1.368 54 I CB -0.399 37.596 38.000 -0.007 0.000 1.058 54 I HN 0.206 nan 8.210 nan 0.000 0.410 55 E N 0.394 120.590 120.200 -0.006 0.000 2.058 55 E HA -0.325 4.025 4.350 -0.000 0.000 0.194 55 E C 2.136 178.732 176.600 -0.007 0.000 0.997 55 E CA 1.406 57.802 56.400 -0.007 0.000 0.801 55 E CB -0.153 29.544 29.700 -0.005 0.000 0.746 55 E HN 0.377 nan 8.360 nan 0.000 0.450 56 Q N 0.420 120.217 119.800 -0.005 0.000 2.084 56 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 56 Q C 2.064 178.060 176.000 -0.006 0.000 0.978 56 Q CA 2.072 57.871 55.803 -0.005 0.000 0.844 56 Q CB -0.235 28.501 28.738 -0.004 0.000 0.898 56 Q HN 0.144 nan 8.270 nan 0.000 0.426 57 T N 0.606 115.156 114.554 -0.006 0.000 2.746 57 T HA -0.103 4.246 4.350 -0.000 0.000 0.267 57 T C 1.638 176.333 174.700 -0.008 0.000 1.039 57 T CA 1.328 63.424 62.100 -0.006 0.000 1.142 57 T CB -0.219 68.646 68.868 -0.005 0.000 0.866 57 T HN 0.231 nan 8.240 nan 0.000 0.444 58 L N 0.349 121.566 121.223 -0.010 0.000 2.056 58 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 58 L C 2.864 179.726 176.870 -0.013 0.000 1.078 58 L CA 0.930 55.762 54.840 -0.013 0.000 0.749 58 L CB -0.678 41.373 42.059 -0.014 0.000 0.901 58 L HN 0.386 nan 8.230 nan 0.000 0.433 59 C N -0.395 118.898 119.300 -0.011 0.000 2.440 59 C HA -0.152 4.308 4.460 -0.000 0.000 0.278 59 C C 2.738 177.721 174.990 -0.012 0.000 1.295 59 C CA 0.758 59.769 59.018 -0.011 0.000 1.738 59 C CB -0.686 27.049 27.740 -0.009 0.000 1.987 59 C HN 0.562 nan 8.230 nan 0.000 0.492 60 E N 0.858 121.052 120.200 -0.010 0.000 2.038 60 E HA -0.212 4.137 4.350 -0.000 0.000 0.195 60 E C 2.024 178.615 176.600 -0.014 0.000 1.000 60 E CA 1.290 57.684 56.400 -0.010 0.000 0.803 60 E CB -0.203 29.493 29.700 -0.007 0.000 0.750 60 E HN 0.621 nan 8.360 nan 0.000 0.448 61 L N 0.342 121.556 121.223 -0.014 0.000 2.056 61 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 61 L C 2.579 179.431 176.870 -0.030 0.000 1.078 61 L CA 0.747 55.576 54.840 -0.018 0.000 0.749 61 L CB -0.241 41.810 42.059 -0.013 0.000 0.901 61 L HN 0.119 nan 8.230 nan 0.000 0.433 62 V N -0.484 119.413 119.914 -0.029 0.000 2.346 62 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 62 V C 1.939 178.011 176.094 -0.037 0.000 1.037 62 V CA 1.741 64.019 62.300 -0.036 0.000 1.029 62 V CB -0.363 31.445 31.823 -0.027 0.000 0.663 62 V HN 0.398 nan 8.190 nan 0.000 0.454 63 D N -0.257 120.127 120.400 -0.026 0.000 2.149 63 D HA -0.066 4.574 4.640 -0.000 0.000 0.206 63 D C 2.153 178.440 176.300 -0.022 0.000 0.967 63 D CA 1.031 55.018 54.000 -0.021 0.000 0.848 63 D CB -0.014 40.778 40.800 -0.014 0.000 0.998 63 D HN 0.495 nan 8.370 nan 0.000 0.474 64 E N -0.428 119.760 120.200 -0.020 0.000 2.216 64 E HA 0.088 4.438 4.350 -0.000 0.000 0.192 64 E C 1.618 178.205 176.600 -0.021 0.000 0.973 64 E CA 0.355 56.745 56.400 -0.017 0.000 0.851 64 E CB 0.234 29.927 29.700 -0.012 0.000 0.804 64 E HN 0.070 nan 8.360 nan 0.000 0.477 65 M N -0.070 119.514 119.600 -0.027 0.000 2.495 65 M HA 0.164 4.644 4.480 -0.000 0.000 0.237 65 M C 0.360 176.624 176.300 -0.060 0.000 1.131 65 M CA 0.328 55.609 55.300 -0.032 0.000 1.032 65 M CB 0.013 32.600 32.600 -0.022 0.000 1.513 65 M HN -0.167 nan 8.290 nan 0.000 0.488 66 S N 0.637 116.292 115.700 -0.076 0.000 3.614 66 S HA -0.138 4.332 4.470 -0.000 0.000 0.360 66 S C 0.370 174.820 174.600 -0.249 0.000 1.023 66 S CA 0.145 58.265 58.200 -0.133 0.000 1.114 66 S CB -2.297 60.834 63.200 -0.115 0.000 0.907 66 S HN 0.595 nan 8.310 nan 0.000 0.470 67 C N 0.980 120.174 119.300 -0.177 0.000 2.644 67 C HA 0.236 4.696 4.460 -0.000 0.000 0.417 67 C C 1.932 176.790 174.990 -0.219 0.000 1.304 67 C CA -0.285 58.625 59.018 -0.181 0.000 2.035 67 C CB -0.279 27.428 27.740 -0.056 0.000 2.673 67 C HN 0.709 nan 8.230 nan 0.000 0.602 68 H N 0.656 119.742 119.070 0.027 0.000 2.497 68 H HA 0.274 4.829 4.556 -0.000 0.000 0.282 68 H C 0.118 175.447 175.328 0.002 0.000 1.003 68 H CA 0.368 56.426 56.048 0.017 0.000 1.307 68 H CB 0.107 29.886 29.762 0.029 0.000 1.437 68 H HN 0.422 nan 8.280 nan 0.000 0.544 69 L N 0.577 121.868 121.223 0.113 0.000 2.455 69 L HA 0.510 4.849 4.340 -0.000 0.000 0.264 69 L C -1.599 175.289 176.870 0.029 0.000 0.968 69 L CA -0.893 53.980 54.840 0.055 0.000 0.827 69 L CB 2.182 44.289 42.059 0.081 0.000 1.317 69 L HN -0.210 nan 8.230 nan 0.000 0.407 70 V N 5.830 125.740 119.914 -0.006 0.000 2.531 70 V HA 0.529 4.648 4.120 -0.000 0.000 0.301 70 V C -0.557 175.523 176.094 -0.024 0.000 1.034 70 V CA -0.488 61.807 62.300 -0.010 0.000 0.865 70 V CB 1.794 33.605 31.823 -0.020 0.000 0.995 70 V HN 0.610 nan 8.190 nan 0.000 0.424 71 L N 4.903 126.119 121.223 -0.012 0.000 2.305 71 L HA 0.660 5.000 4.340 -0.000 0.000 0.284 71 L C 0.404 177.259 176.870 -0.024 0.000 1.013 71 L CA -0.360 54.466 54.840 -0.024 0.000 0.819 71 L CB 2.092 44.146 42.059 -0.007 0.000 1.227 71 L HN 0.779 nan 8.230 nan 0.000 0.417 72 T N -0.926 113.608 114.554 -0.034 0.000 2.929 72 T HA 0.715 5.065 4.350 -0.000 0.000 0.284 72 T C -0.024 174.658 174.700 -0.031 0.000 1.014 72 T CA -0.639 61.444 62.100 -0.027 0.000 1.051 72 T CB 1.845 70.698 68.868 -0.026 0.000 1.028 72 T HN 0.613 nan 8.240 nan 0.000 0.485 73 T N -1.584 112.955 114.554 -0.025 0.000 2.928 73 T HA 0.740 5.090 4.350 -0.000 0.000 0.296 73 T C 0.235 174.922 174.700 -0.022 0.000 1.000 73 T CA -0.181 61.902 62.100 -0.028 0.000 0.989 73 T CB 0.842 69.693 68.868 -0.030 0.000 1.005 73 T HN 2.056 nan 8.240 nan 0.000 0.442 74 G N 0.756 109.543 108.800 -0.022 0.000 2.629 74 G HA2 0.406 4.366 3.960 -0.000 0.000 0.686 74 G HA3 0.406 4.366 3.960 -0.000 0.000 0.686 74 G C 0.532 175.424 174.900 -0.013 0.000 1.232 74 G CA 0.173 45.263 45.100 -0.016 0.000 0.803 74 G HN 2.448 nan 8.290 nan 0.000 0.638 75 G N -0.884 107.910 108.800 -0.010 0.000 2.198 75 G HA2 0.130 4.090 3.960 -0.000 0.000 0.257 75 G HA3 0.130 4.090 3.960 -0.000 0.000 0.257 75 G C 1.048 175.944 174.900 -0.006 0.000 1.042 75 G CA 1.642 46.738 45.100 -0.007 0.000 0.791 75 G HN 2.618 nan 8.290 nan 0.000 0.502 76 T N -2.805 111.746 114.554 -0.006 0.000 3.085 76 T HA 0.573 4.923 4.350 -0.000 0.000 0.264 76 T C 1.447 176.147 174.700 0.000 0.000 1.019 76 T CA 0.984 63.082 62.100 -0.003 0.000 0.910 76 T CB 1.008 69.874 68.868 -0.003 0.000 1.059 76 T HN 1.225 nan 8.240 nan 0.000 0.542 77 G N 2.344 111.144 108.800 0.000 0.000 2.494 77 G HA2 0.486 4.445 3.960 -0.000 0.000 0.270 77 G HA3 0.486 4.445 3.960 -0.000 0.000 0.270 77 G C -1.367 173.534 174.900 0.002 0.000 1.423 77 G CA -1.047 44.054 45.100 0.002 0.000 1.055 77 G HN 0.153 nan 8.290 nan 0.000 0.536 78 P HA 0.185 nan 4.420 nan 0.000 0.239 78 P C 0.799 178.100 177.300 0.001 0.000 1.188 78 P CA 0.529 63.630 63.100 0.002 0.000 0.794 78 P CB 0.190 31.891 31.700 0.003 0.000 0.937 79 A N 0.561 123.381 122.820 0.001 0.000 2.448 79 A HA 0.349 4.669 4.320 -0.000 0.000 0.239 79 A C 2.048 179.632 177.584 -0.000 0.000 1.080 79 A CA 0.564 52.601 52.037 0.000 0.000 0.779 79 A CB -0.164 18.835 19.000 -0.000 0.000 1.026 79 A HN 0.178 nan 8.150 nan 0.000 0.499 80 R N 0.901 121.401 120.500 -0.000 0.000 2.105 80 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 80 R C 1.949 178.249 176.300 -0.001 0.000 1.135 80 R CA 2.189 58.289 56.100 -0.000 0.000 0.967 80 R CB -1.005 29.295 30.300 -0.000 0.000 0.861 80 R HN 0.844 nan 8.270 nan 0.000 0.442 81 R N 0.470 120.969 120.500 -0.001 0.000 2.236 81 R HA 0.010 4.350 4.340 -0.000 0.000 0.208 81 R C -0.170 176.129 176.300 -0.002 0.000 1.036 81 R CA 0.331 56.430 56.100 -0.002 0.000 1.001 81 R CB 0.059 30.358 30.300 -0.002 0.000 0.896 81 R HN 0.378 nan 8.270 nan 0.000 0.464 82 D N 0.962 121.361 120.400 -0.002 0.000 2.359 82 D HA 0.011 4.651 4.640 -0.000 0.000 0.250 82 D C 0.667 176.966 176.300 -0.002 0.000 1.264 82 D CA 0.205 54.204 54.000 -0.002 0.000 0.911 82 D CB 1.348 42.147 40.800 -0.002 0.000 1.056 82 D HN -0.010 nan 8.370 nan 0.000 0.499 83 V N 0.088 120.000 119.914 -0.003 0.000 3.159 83 V HA 0.112 4.232 4.120 -0.000 0.000 0.333 83 V C 1.487 177.578 176.094 -0.004 0.000 1.424 83 V CA -0.288 62.010 62.300 -0.003 0.000 1.125 83 V CB 0.303 32.124 31.823 -0.003 0.000 1.075 83 V HN 0.213 nan 8.190 nan 0.000 0.482 84 T N 2.194 116.744 114.554 -0.006 0.000 2.746 84 T HA -0.039 4.310 4.350 -0.000 0.000 0.267 84 T C -0.263 174.432 174.700 -0.008 0.000 1.039 84 T CA 2.589 64.685 62.100 -0.008 0.000 1.142 84 T CB -0.977 67.885 68.868 -0.010 0.000 0.866 84 T HN 0.528 nan 8.240 nan 0.000 0.444 85 P HA 0.015 nan 4.420 nan 0.000 0.219 85 P C 0.591 177.890 177.300 -0.003 0.000 1.150 85 P CA 1.049 64.147 63.100 -0.004 0.000 0.814 85 P CB -0.131 31.569 31.700 0.001 0.000 0.787 86 D N -0.213 120.186 120.400 -0.002 0.000 2.117 86 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 86 D C 2.091 178.389 176.300 -0.003 0.000 0.982 86 D CA 1.338 55.337 54.000 -0.002 0.000 0.828 86 D CB -0.714 40.086 40.800 -0.001 0.000 0.967 86 D HN 0.036 nan 8.370 nan 0.000 0.464 87 A N 0.317 123.134 122.820 -0.005 0.000 1.933 87 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 87 A C 2.254 179.834 177.584 -0.008 0.000 1.175 87 A CA 1.730 53.763 52.037 -0.006 0.000 0.628 87 A CB -0.931 18.065 19.000 -0.007 0.000 0.814 87 A HN 0.179 nan 8.150 nan 0.000 0.444 88 T N 0.411 114.960 114.554 -0.009 0.000 2.777 88 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 88 T C 1.790 176.484 174.700 -0.009 0.000 1.040 88 T CA 1.352 63.445 62.100 -0.012 0.000 1.141 88 T CB -0.341 68.517 68.868 -0.017 0.000 0.868 88 T HN 0.360 nan 8.240 nan 0.000 0.444 89 L N 0.817 122.038 121.223 -0.005 0.000 2.083 89 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 89 L C 3.011 179.880 176.870 -0.002 0.000 1.083 89 L CA 1.026 55.865 54.840 -0.001 0.000 0.752 89 L CB -0.630 41.430 42.059 0.002 0.000 0.899 89 L HN 0.241 nan 8.230 nan 0.000 0.433 90 A N 0.007 122.825 122.820 -0.003 0.000 1.933 90 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 90 A C 2.115 179.697 177.584 -0.004 0.000 1.175 90 A CA 1.837 53.873 52.037 -0.003 0.000 0.628 90 A CB -0.713 18.286 19.000 -0.003 0.000 0.814 90 A HN 0.350 nan 8.150 nan 0.000 0.444 91 V N -3.717 116.193 119.914 -0.005 0.000 3.649 91 V HA 0.594 4.714 4.120 -0.000 0.000 0.275 91 V C 0.959 177.049 176.094 -0.006 0.000 1.281 91 V CA -0.021 62.276 62.300 -0.006 0.000 1.143 91 V CB -1.312 30.506 31.823 -0.009 0.000 0.892 91 V HN 0.561 nan 8.190 nan 0.000 0.441 92 A N 0.643 123.460 122.820 -0.005 0.000 2.371 92 A HA 0.456 4.776 4.320 -0.000 0.000 0.257 92 A C 0.874 178.458 177.584 -0.001 0.000 1.089 92 A CA 0.151 52.185 52.037 -0.004 0.000 0.794 92 A CB 0.377 19.376 19.000 -0.002 0.000 1.029 92 A HN 0.366 nan 8.150 nan 0.000 0.488 93 D N -0.245 120.155 120.400 -0.000 0.000 2.240 93 D HA 0.083 4.723 4.640 -0.000 0.000 0.206 93 D C 0.833 177.136 176.300 0.004 0.000 0.963 93 D CA 1.072 55.073 54.000 0.001 0.000 0.863 93 D CB 0.249 41.050 40.800 0.001 0.000 0.973 93 D HN 0.662 nan 8.370 nan 0.000 0.501 94 R N 0.249 120.753 120.500 0.007 0.000 2.643 94 R HA 0.296 4.636 4.340 -0.000 0.000 0.269 94 R C -1.440 174.871 176.300 0.018 0.000 1.037 94 R CA -0.601 55.506 56.100 0.012 0.000 0.894 94 R CB 1.966 32.273 30.300 0.012 0.000 1.238 94 R HN -0.206 nan 8.270 nan 0.000 0.459 95 E N 3.138 123.352 120.200 0.023 0.000 2.277 95 E HA 0.280 4.629 4.350 -0.000 0.000 0.274 95 E C -0.686 175.947 176.600 0.055 0.000 1.022 95 E CA -0.760 55.661 56.400 0.036 0.000 0.853 95 E CB 1.063 30.780 29.700 0.030 0.000 1.086 95 E HN 0.406 nan 8.360 nan 0.000 0.397 96 M N 5.588 125.245 119.600 0.095 0.000 2.158 96 M HA 0.202 4.682 4.480 -0.000 0.000 0.326 96 M C -2.039 174.336 176.300 0.126 0.000 1.014 96 M CA -2.303 53.081 55.300 0.140 0.000 0.961 96 M CB 0.903 33.700 32.600 0.328 0.000 1.327 96 M HN 0.373 nan 8.290 nan 0.000 0.393 97 P HA -0.108 nan 4.420 nan 0.000 0.219 97 P C 1.353 178.669 177.300 0.028 0.000 1.146 97 P CA 1.403 64.528 63.100 0.042 0.000 0.808 97 P CB 0.222 31.932 31.700 0.017 0.000 0.779 98 G N -0.856 107.928 108.800 -0.026 0.000 2.432 98 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 98 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 98 G C 1.400 176.243 174.900 -0.096 0.000 1.135 98 G CA 0.182 45.221 45.100 -0.101 0.000 0.767 98 G HN 0.193 nan 8.290 nan 0.000 0.550 99 F N 1.277 121.222 119.950 -0.007 0.000 2.113 99 F HA 0.052 4.578 4.527 -0.001 0.000 0.297 99 F C 2.937 178.737 175.800 -0.000 0.000 1.103 99 F CA 0.882 58.879 58.000 -0.006 0.000 1.248 99 F CB -0.263 38.731 39.000 -0.011 0.000 0.999 99 F HN 0.202 nan 8.300 nan 0.000 0.475 100 G N -0.270 108.643 108.800 0.188 0.000 2.446 100 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.217 100 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.217 100 G C 1.436 176.380 174.900 0.075 0.000 1.168 100 G CA 0.983 46.147 45.100 0.106 0.000 0.771 100 G HN 0.330 nan 8.290 nan 0.000 0.551 101 E N -0.409 119.823 120.200 0.053 0.000 2.058 101 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 101 E C 2.514 179.134 176.600 0.034 0.000 0.997 101 E CA 1.346 57.764 56.400 0.030 0.000 0.801 101 E CB -0.087 29.618 29.700 0.008 0.000 0.746 101 E HN 0.403 nan 8.360 nan 0.000 0.450 102 Q N 0.146 119.965 119.800 0.030 0.000 2.245 102 Q HA 0.011 4.350 4.340 -0.000 0.000 0.201 102 Q C 1.899 177.941 176.000 0.070 0.000 0.955 102 Q CA 1.055 56.878 55.803 0.033 0.000 0.870 102 Q CB 0.112 28.843 28.738 -0.012 0.000 0.945 102 Q HN 0.256 nan 8.270 nan 0.000 0.461 103 M N -0.696 118.961 119.600 0.095 0.000 2.159 103 M HA -0.169 4.310 4.480 -0.000 0.000 0.263 103 M C 2.025 178.378 176.300 0.089 0.000 1.063 103 M CA 1.562 56.921 55.300 0.098 0.000 1.110 103 M CB -0.156 32.502 32.600 0.096 0.000 1.374 103 M HN 0.137 nan 8.290 nan 0.000 0.411 104 R N -0.241 120.302 120.500 0.073 0.000 2.075 104 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 104 R C 2.334 178.679 176.300 0.076 0.000 1.126 104 R CA 1.034 57.173 56.100 0.066 0.000 0.963 104 R CB -0.214 30.113 30.300 0.045 0.000 0.858 104 R HN 0.410 nan 8.270 nan 0.000 0.435 105 Q N 0.566 120.410 119.800 0.074 0.000 2.084 105 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 105 Q C 2.226 178.337 176.000 0.185 0.000 0.978 105 Q CA 1.333 57.192 55.803 0.093 0.000 0.844 105 Q CB -0.175 28.608 28.738 0.075 0.000 0.898 105 Q HN 0.408 nan 8.270 nan 0.000 0.426 106 I N 0.575 121.237 120.570 0.153 0.000 2.127 106 I HA -0.277 3.892 4.170 -0.000 0.000 0.241 106 I C 2.195 178.463 176.117 0.251 0.000 1.075 106 I CA 1.206 62.602 61.300 0.160 0.000 1.334 106 I CB -0.286 37.792 38.000 0.129 0.000 1.040 106 I HN 0.037 nan 8.210 nan 0.000 0.405 107 S N 0.601 116.451 115.700 0.250 0.000 2.423 107 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 107 S C 1.926 176.673 174.600 0.245 0.000 1.014 107 S CA 0.947 59.343 58.200 0.327 0.000 0.965 107 S CB -0.283 63.026 63.200 0.183 0.000 0.785 107 S HN 0.343 nan 8.310 nan 0.000 0.495 108 L N 0.671 121.964 121.223 0.117 0.000 2.275 108 L HA -0.085 4.255 4.340 -0.000 0.000 0.215 108 L C 2.240 179.034 176.870 -0.126 0.000 1.119 108 L CA 0.903 55.742 54.840 -0.000 0.000 0.790 108 L CB -0.478 41.549 42.059 -0.054 0.000 0.919 108 L HN 0.450 nan 8.230 nan 0.000 0.443 109 H N -1.150 117.776 119.070 -0.241 0.000 2.457 109 H HA -0.099 4.457 4.556 0.000 0.000 0.294 109 H C 1.983 176.991 175.328 -0.533 0.000 1.064 109 H CA 1.520 57.296 56.048 -0.453 0.000 1.330 109 H CB 0.155 29.491 29.762 -0.709 0.000 1.395 109 H HN 0.353 nan 8.280 nan 0.000 0.541 110 F N 0.299 120.309 119.950 0.100 0.000 2.164 110 F HA 0.032 4.558 4.527 -0.001 0.000 0.287 110 F C 1.177 176.990 175.800 0.021 0.000 1.086 110 F CA 0.061 58.091 58.000 0.051 0.000 1.249 110 F CB 0.126 39.149 39.000 0.039 0.000 1.059 110 F HN -0.159 nan 8.300 nan 0.000 0.490 111 V N -3.430 116.591 119.914 0.178 0.000 2.925 111 V HA 0.429 4.549 4.120 -0.000 0.000 0.311 111 V C -2.336 173.786 176.094 0.047 0.000 1.104 111 V CA -1.785 60.569 62.300 0.090 0.000 0.954 111 V CB 1.823 33.700 31.823 0.089 0.000 1.022 111 V HN -0.183 nan 8.190 nan 0.000 0.427 112 P HA -0.025 nan 4.420 nan 0.000 0.225 112 P C 1.322 178.628 177.300 0.011 0.000 1.156 112 P CA 1.756 64.857 63.100 0.001 0.000 0.787 112 P CB -0.107 31.588 31.700 -0.009 0.000 0.802 113 T N -3.025 111.541 114.554 0.020 0.000 3.163 113 T HA 0.166 4.516 4.350 -0.000 0.000 0.260 113 T C 1.842 176.557 174.700 0.025 0.000 1.156 113 T CA 0.665 62.776 62.100 0.019 0.000 1.072 113 T CB -0.813 68.065 68.868 0.017 0.000 0.937 113 T HN 0.005 nan 8.240 nan 0.000 0.528 114 A N 2.531 125.373 122.820 0.037 0.000 2.076 114 A HA 0.032 4.351 4.320 -0.000 0.000 0.220 114 A C 2.244 179.847 177.584 0.031 0.000 1.160 114 A CA 1.394 53.458 52.037 0.044 0.000 0.653 114 A CB -0.976 18.065 19.000 0.068 0.000 0.801 114 A HN 0.887 nan 8.150 nan 0.000 0.455 115 I N -3.318 117.265 120.570 0.021 0.000 3.176 115 I HA -0.030 4.140 4.170 -0.000 0.000 0.275 115 I C 1.410 177.535 176.117 0.013 0.000 1.298 115 I CA 0.796 62.105 61.300 0.015 0.000 1.445 115 I CB -0.240 37.764 38.000 0.007 0.000 1.075 115 I HN 0.164 nan 8.210 nan 0.000 0.482 116 L N 0.586 121.817 121.223 0.013 0.000 2.492 116 L HA 0.136 4.476 4.340 -0.000 0.000 0.223 116 L C 0.994 177.871 176.870 0.011 0.000 1.132 116 L CA -0.002 54.844 54.840 0.010 0.000 0.850 116 L CB -0.439 41.625 42.059 0.009 0.000 0.966 116 L HN 0.163 nan 8.230 nan 0.000 0.454 117 S N 0.163 115.872 115.700 0.015 0.000 2.565 117 S HA 0.228 4.698 4.470 -0.000 0.000 0.276 117 S C 0.966 175.575 174.600 0.014 0.000 1.326 117 S CA -0.356 57.852 58.200 0.014 0.000 1.045 117 S CB 0.984 64.194 63.200 0.017 0.000 0.918 117 S HN 0.257 nan 8.310 nan 0.000 0.505 118 R N 0.825 121.332 120.500 0.011 0.000 2.507 118 R HA 0.077 4.417 4.340 -0.000 0.000 0.298 118 R C 0.210 176.518 176.300 0.013 0.000 0.999 118 R CA -0.190 55.916 56.100 0.011 0.000 1.082 118 R CB 0.192 30.496 30.300 0.008 0.000 1.246 118 R HN 0.728 nan 8.270 nan 0.000 0.553 119 Q N 1.105 120.913 119.800 0.014 0.000 2.333 119 Q HA 0.142 4.482 4.340 -0.000 0.000 0.299 119 Q C 0.148 176.162 176.000 0.023 0.000 1.067 119 Q CA 0.136 55.947 55.803 0.014 0.000 0.943 119 Q CB 0.740 29.488 28.738 0.015 0.000 1.233 119 Q HN 0.018 nan 8.270 nan 0.000 0.401 120 V N -1.853 118.070 119.914 0.015 0.000 3.141 120 V HA 0.936 5.056 4.120 -0.000 0.000 0.312 120 V C -0.143 175.954 176.094 0.006 0.000 1.157 120 V CA -0.447 61.869 62.300 0.027 0.000 1.041 120 V CB 1.856 33.691 31.823 0.019 0.000 1.071 120 V HN 0.913 nan 8.190 nan 0.000 0.441 121 G N 0.371 109.191 108.800 0.033 0.000 2.530 121 G HA2 0.766 4.726 3.960 -0.000 0.000 0.316 121 G HA3 0.766 4.726 3.960 -0.000 0.000 0.316 121 G C -0.796 174.106 174.900 0.003 0.000 1.298 121 G CA -0.175 44.890 45.100 -0.059 0.000 0.948 121 G HN 1.855 nan 8.290 nan 0.000 0.486 122 V N -0.096 119.790 119.914 -0.047 0.000 3.167 122 V HA 0.807 4.927 4.120 -0.000 0.000 0.310 122 V C -0.790 175.289 176.094 -0.024 0.000 1.207 122 V CA -1.407 60.888 62.300 -0.009 0.000 1.059 122 V CB 1.834 33.651 31.823 -0.009 0.000 1.079 122 V HN 0.633 nan 8.190 nan 0.000 0.446 123 I N 1.632 122.200 120.570 -0.004 0.000 2.465 123 I HA 0.651 4.821 4.170 -0.000 0.000 0.291 123 I C -0.202 175.911 176.117 -0.007 0.000 1.014 123 I CA -0.539 60.757 61.300 -0.007 0.000 1.093 123 I CB 1.879 39.882 38.000 0.005 0.000 1.267 123 I HN 0.748 nan 8.210 nan 0.000 0.431 124 R N 6.945 127.439 120.500 -0.011 0.000 2.439 124 R HA 0.459 4.799 4.340 -0.000 0.000 0.310 124 R C -0.118 176.178 176.300 -0.006 0.000 0.955 124 R CA -0.238 55.857 56.100 -0.009 0.000 0.853 124 R CB 0.956 31.248 30.300 -0.012 0.000 1.171 124 R HN 0.720 nan 8.270 nan 0.000 0.449 125 K N 1.816 122.215 120.400 -0.003 0.000 1.795 125 K HA -0.338 3.982 4.320 -0.000 0.000 0.138 125 K C 0.232 176.835 176.600 0.005 0.000 1.027 125 K CA 2.147 58.434 56.287 0.000 0.000 0.303 125 K CB -0.759 31.739 32.500 -0.003 0.000 0.699 125 K HN 0.720 nan 8.250 nan 0.000 0.789 126 Q N 0.279 120.086 119.800 0.012 0.000 2.179 126 Q HA 0.389 4.728 4.340 -0.000 0.000 0.213 126 Q C -0.645 175.373 176.000 0.030 0.000 0.833 126 Q CA -0.010 55.807 55.803 0.024 0.000 0.990 126 Q CB 1.557 30.319 28.738 0.041 0.000 1.132 126 Q HN 0.396 nan 8.270 nan 0.000 0.493 127 A N 1.152 123.980 122.820 0.014 0.000 2.306 127 A HA 0.524 4.844 4.320 -0.000 0.000 0.314 127 A C -0.885 176.691 177.584 -0.013 0.000 1.164 127 A CA -0.546 51.498 52.037 0.011 0.000 0.822 127 A CB 0.647 19.643 19.000 -0.008 0.000 1.130 127 A HN 0.279 nan 8.150 nan 0.000 0.496 128 L N 3.065 124.272 121.223 -0.026 0.000 2.276 128 L HA 0.615 4.955 4.340 -0.000 0.000 0.286 128 L C -0.759 176.048 176.870 -0.106 0.000 1.061 128 L CA 0.043 54.833 54.840 -0.083 0.000 0.807 128 L CB 0.516 42.504 42.059 -0.119 0.000 1.177 128 L HN 0.547 nan 8.230 nan 0.000 0.429 129 I N 6.558 127.053 120.570 -0.124 0.000 2.389 129 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 129 I C -0.862 175.152 176.117 -0.171 0.000 0.999 129 I CA -0.483 60.750 61.300 -0.112 0.000 1.129 129 I CB 1.331 39.290 38.000 -0.068 0.000 1.288 129 I HN 0.447 nan 8.210 nan 0.000 0.444 130 L N 6.094 127.212 121.223 -0.175 0.000 2.341 130 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 130 L C -0.532 176.275 176.870 -0.105 0.000 1.005 130 L CA -0.837 53.883 54.840 -0.199 0.000 0.818 130 L CB 1.558 43.459 42.059 -0.264 0.000 1.259 130 L HN 0.514 nan 8.230 nan 0.000 0.418 131 N N 4.540 123.196 118.700 -0.074 0.000 2.419 131 N HA 0.547 5.287 4.740 -0.000 0.000 0.264 131 N C -0.711 174.776 175.510 -0.038 0.000 1.031 131 N CA -0.179 52.844 53.050 -0.045 0.000 0.951 131 N CB 1.623 40.094 38.487 -0.027 0.000 1.101 131 N HN 0.418 nan 8.380 nan 0.000 0.488 132 L N 2.485 123.682 121.223 -0.043 0.000 2.313 132 L HA 0.622 4.962 4.340 -0.000 0.000 0.268 132 L C -2.045 174.801 176.870 -0.040 0.000 1.010 132 L CA -2.201 52.610 54.840 -0.048 0.000 0.814 132 L CB 1.380 43.395 42.059 -0.073 0.000 1.304 132 L HN 0.196 nan 8.230 nan 0.000 0.441 133 P HA 0.028 nan 4.420 nan 0.000 0.271 133 P C 0.375 177.651 177.300 -0.040 0.000 1.244 133 P CA -0.099 62.979 63.100 -0.037 0.000 0.793 133 P CB 0.521 32.195 31.700 -0.043 0.000 0.984 134 G N -1.514 107.267 108.800 -0.032 0.000 2.603 134 G HA2 0.095 4.055 3.960 -0.000 0.000 0.214 134 G HA3 0.095 4.055 3.960 -0.000 0.000 0.214 134 G C 0.687 175.567 174.900 -0.033 0.000 1.140 134 G CA 0.370 45.453 45.100 -0.028 0.000 0.800 134 G HN 0.763 nan 8.290 nan 0.000 0.533 135 Q N 0.907 120.682 119.800 -0.040 0.000 2.267 135 Q HA 0.545 4.885 4.340 -0.000 0.000 0.255 135 Q C -1.324 174.640 176.000 -0.060 0.000 0.923 135 Q CA -1.661 54.115 55.803 -0.044 0.000 0.925 135 Q CB 0.935 29.646 28.738 -0.045 0.000 1.195 135 Q HN 0.134 nan 8.270 nan 0.000 0.417 136 P HA -0.250 nan 4.420 nan 0.000 0.216 136 P C 0.989 178.240 177.300 -0.081 0.000 1.153 136 P CA 1.588 64.655 63.100 -0.054 0.000 0.858 136 P CB 0.298 31.979 31.700 -0.031 0.000 0.789 137 K N -0.311 120.035 120.400 -0.089 0.000 2.097 137 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 137 K C 2.070 178.552 176.600 -0.198 0.000 1.049 137 K CA 1.542 57.753 56.287 -0.128 0.000 0.933 137 K CB -0.283 32.145 32.500 -0.120 0.000 0.717 137 K HN -0.011 nan 8.250 nan 0.000 0.442 138 S N 1.075 116.670 115.700 -0.176 0.000 2.383 138 S HA -0.063 4.407 4.470 -0.000 0.000 0.227 138 S C 1.854 176.342 174.600 -0.187 0.000 1.026 138 S CA 1.007 59.091 58.200 -0.193 0.000 0.981 138 S CB -0.172 62.958 63.200 -0.118 0.000 0.818 138 S HN 0.266 nan 8.310 nan 0.000 0.472 139 I N 1.769 122.238 120.570 -0.168 0.000 2.179 139 I HA -0.231 3.938 4.170 -0.000 0.000 0.242 139 I C 2.609 178.534 176.117 -0.321 0.000 1.088 139 I CA 1.327 62.507 61.300 -0.200 0.000 1.357 139 I CB -0.291 37.616 38.000 -0.154 0.000 1.051 139 I HN 0.249 nan 8.210 nan 0.000 0.409 140 K N 1.315 121.530 120.400 -0.308 0.000 2.097 140 K HA -0.203 4.116 4.320 -0.000 0.000 0.205 140 K C 1.849 178.250 176.600 -0.330 0.000 1.050 140 K CA 1.602 57.651 56.287 -0.395 0.000 0.938 140 K CB -0.060 32.346 32.500 -0.157 0.000 0.718 140 K HN 0.356 nan 8.250 nan 0.000 0.442 141 E N -0.085 119.939 120.200 -0.294 0.000 2.110 141 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 141 E C 1.877 178.408 176.600 -0.116 0.000 0.988 141 E CA 1.796 58.020 56.400 -0.293 0.000 0.804 141 E CB 0.025 29.277 29.700 -0.747 0.000 0.745 141 E HN 0.371 nan 8.360 nan 0.000 0.458 142 T N 1.225 115.691 114.554 -0.147 0.000 2.737 142 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 142 T C 1.925 176.563 174.700 -0.104 0.000 1.038 142 T CA 0.786 62.846 62.100 -0.067 0.000 1.144 142 T CB -0.122 68.699 68.868 -0.078 0.000 0.866 142 T HN 0.077 nan 8.240 nan 0.000 0.434 143 L N 0.271 121.307 121.223 -0.312 0.000 2.109 143 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 143 L C 2.649 179.417 176.870 -0.170 0.000 1.086 143 L CA 1.335 55.916 54.840 -0.432 0.000 0.760 143 L CB -0.261 41.003 42.059 -1.325 0.000 0.910 143 L HN 0.272 nan 8.230 nan 0.000 0.437 144 E N -0.845 119.286 120.200 -0.115 0.000 2.389 144 E HA 0.164 4.514 4.350 -0.000 0.000 0.199 144 E C 0.955 177.628 176.600 0.122 0.000 0.978 144 E CA 0.485 56.976 56.400 0.151 0.000 0.912 144 E CB 0.535 30.390 29.700 0.258 0.000 0.907 144 E HN 0.364 nan 8.360 nan 0.000 0.494 145 G N 0.187 109.042 108.800 0.092 0.000 2.615 145 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 145 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 145 G C -0.660 174.318 174.900 0.130 0.000 1.339 145 G CA -0.335 44.822 45.100 0.095 0.000 0.884 145 G HN 0.170 nan 8.290 nan 0.000 0.559 146 V N 1.101 121.013 119.914 -0.002 0.000 2.409 146 V HA 0.662 4.781 4.120 -0.000 0.000 0.291 146 V C 0.368 176.427 176.094 -0.058 0.000 1.020 146 V CA -0.437 61.849 62.300 -0.022 0.000 0.848 146 V CB 1.385 33.066 31.823 -0.237 0.000 0.990 146 V HN 0.814 nan 8.190 nan 0.000 0.430 147 K N 2.269 122.667 120.400 -0.003 0.000 2.306 147 K HA 0.600 4.920 4.320 -0.000 0.000 0.236 147 K C -0.715 175.882 176.600 -0.004 0.000 1.013 147 K CA -0.904 55.373 56.287 -0.016 0.000 0.857 147 K CB 1.554 34.059 32.500 0.008 0.000 1.214 147 K HN 0.846 nan 8.250 nan 0.000 0.449 148 D N -0.417 119.978 120.400 -0.009 0.000 2.539 148 D HA 0.218 4.858 4.640 -0.000 0.000 0.276 148 D C 0.734 177.040 176.300 0.011 0.000 1.206 148 D CA -0.550 53.450 54.000 0.000 0.000 1.081 148 D CB 0.205 41.002 40.800 -0.006 0.000 1.142 148 D HN 0.405 nan 8.370 nan 0.000 0.595 149 A N -0.666 122.161 122.820 0.011 0.000 1.972 149 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 149 A C 1.683 179.275 177.584 0.012 0.000 1.169 149 A CA 1.178 53.223 52.037 0.014 0.000 0.635 149 A CB -0.615 18.392 19.000 0.012 0.000 0.810 149 A HN 0.535 nan 8.150 nan 0.000 0.446 150 E N -1.452 118.753 120.200 0.009 0.000 2.489 150 E HA 0.190 4.540 4.350 -0.000 0.000 0.193 150 E C 1.221 177.827 176.600 0.010 0.000 1.057 150 E CA 0.709 57.114 56.400 0.009 0.000 0.866 150 E CB -0.022 29.682 29.700 0.007 0.000 0.916 150 E HN 0.820 nan 8.360 nan 0.000 0.500 151 G N 1.744 110.549 108.800 0.010 0.000 2.159 151 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.227 151 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.227 151 G C -0.063 174.839 174.900 0.003 0.000 0.986 151 G CA -0.045 45.062 45.100 0.011 0.000 0.651 151 G HN 0.347 nan 8.290 nan 0.000 0.523 152 N N -0.026 118.672 118.700 -0.005 0.000 2.530 152 N HA 0.436 5.176 4.740 -0.000 0.000 0.273 152 N C 0.401 175.883 175.510 -0.047 0.000 1.173 152 N CA -0.379 52.661 53.050 -0.016 0.000 0.967 152 N CB 1.745 40.225 38.487 -0.011 0.000 1.109 152 N HN 0.087 nan 8.380 nan 0.000 0.453 153 V N 2.303 122.163 119.914 -0.088 0.000 2.585 153 V HA -0.038 4.082 4.120 -0.000 0.000 0.296 153 V C 1.103 177.091 176.094 -0.176 0.000 1.035 153 V CA 0.074 62.261 62.300 -0.189 0.000 1.084 153 V CB 1.089 32.666 31.823 -0.410 0.000 0.953 153 V HN 0.587 nan 8.190 nan 0.000 0.483 154 V N 5.157 124.970 119.914 -0.169 0.000 2.521 154 V HA 0.141 4.260 4.120 -0.000 0.000 0.239 154 V C 0.325 176.313 176.094 -0.176 0.000 1.053 154 V CA 0.696 62.912 62.300 -0.140 0.000 1.073 154 V CB 0.775 32.528 31.823 -0.116 0.000 0.746 154 V HN 0.600 nan 8.190 nan 0.000 0.476 155 V N 0.627 120.401 119.914 -0.233 0.000 2.569 155 V HA 0.418 4.537 4.120 -0.000 0.000 0.301 155 V C -0.640 175.355 176.094 -0.165 0.000 1.044 155 V CA -0.908 61.271 62.300 -0.202 0.000 0.874 155 V CB 1.510 33.141 31.823 -0.320 0.000 1.002 155 V HN 0.428 nan 8.190 nan 0.000 0.424 156 H N 2.447 121.485 119.070 -0.053 0.000 2.815 156 H HA 0.194 4.750 4.556 -0.000 0.000 0.350 156 H C 0.817 176.157 175.328 0.020 0.000 1.080 156 H CA 0.863 56.908 56.048 -0.005 0.000 1.433 156 H CB 1.408 31.160 29.762 -0.017 0.000 1.432 156 H HN 0.863 nan 8.280 nan 0.000 0.592 157 G N 1.618 110.519 108.800 0.169 0.000 2.664 157 G HA2 0.049 4.009 3.960 -0.000 0.000 0.242 157 G HA3 0.049 4.009 3.960 -0.000 0.000 0.242 157 G C 1.109 176.117 174.900 0.179 0.000 1.225 157 G CA -0.439 44.753 45.100 0.153 0.000 0.849 157 G HN 0.636 nan 8.290 nan 0.000 0.581 158 I N 0.060 120.724 120.570 0.158 0.000 2.614 158 I HA -0.002 4.168 4.170 -0.000 0.000 0.258 158 I C 2.012 178.282 176.117 0.255 0.000 1.189 158 I CA 0.527 61.948 61.300 0.202 0.000 1.462 158 I CB -0.161 37.966 38.000 0.212 0.000 1.092 158 I HN 0.516 nan 8.210 nan 0.000 0.442 159 F N 0.566 120.590 119.950 0.123 0.000 2.502 159 F HA 0.000 4.527 4.527 -0.001 0.000 0.298 159 F C 2.307 178.230 175.800 0.206 0.000 1.111 159 F CA 0.808 58.914 58.000 0.178 0.000 1.445 159 F CB -0.232 38.919 39.000 0.252 0.000 1.081 159 F HN 0.091 nan 8.300 nan 0.000 0.558 160 A N -1.256 121.733 122.820 0.281 0.000 2.070 160 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 160 A C 2.213 179.866 177.584 0.114 0.000 1.159 160 A CA 1.960 54.127 52.037 0.218 0.000 0.656 160 A CB -0.713 18.417 19.000 0.217 0.000 0.800 160 A HN 0.302 nan 8.150 nan 0.000 0.453 161 S N -1.263 114.478 115.700 0.067 0.000 2.540 161 S HA 0.124 4.593 4.470 -0.000 0.000 0.218 161 S C 1.481 176.107 174.600 0.044 0.000 0.977 161 S CA 0.394 58.637 58.200 0.071 0.000 0.918 161 S CB 0.385 63.587 63.200 0.004 0.000 0.806 161 S HN 0.297 nan 8.310 nan 0.000 0.496 162 V N 2.953 122.782 119.914 -0.141 0.000 2.379 162 V HA -0.048 4.071 4.120 -0.000 0.000 0.245 162 V C -0.818 175.124 176.094 -0.253 0.000 1.044 162 V CA 1.523 63.641 62.300 -0.302 0.000 1.036 162 V CB -1.377 29.947 31.823 -0.832 0.000 0.664 162 V HN 0.288 nan 8.190 nan 0.000 0.453 163 P HA -0.204 nan 4.420 nan 0.000 0.215 163 P C 1.615 178.891 177.300 -0.040 0.000 1.157 163 P CA 1.506 64.525 63.100 -0.135 0.000 0.868 163 P CB -0.158 31.477 31.700 -0.109 0.000 0.788 164 Y N -0.284 119.951 120.300 -0.108 0.000 2.224 164 Y HA -0.219 4.330 4.550 -0.000 0.000 0.289 164 Y C 2.442 178.323 175.900 -0.032 0.000 1.146 164 Y CA 0.539 58.602 58.100 -0.062 0.000 1.182 164 Y CB -1.242 37.211 38.460 -0.011 0.000 0.983 164 Y HN 0.003 nan 8.280 nan 0.000 0.524 165 C N 0.082 119.337 119.300 -0.075 0.000 2.429 165 C HA -0.178 4.282 4.460 -0.000 0.000 0.277 165 C C 2.767 177.690 174.990 -0.111 0.000 1.262 165 C CA 1.362 60.305 59.018 -0.124 0.000 1.733 165 C CB -1.516 26.249 27.740 0.041 0.000 2.010 165 C HN 0.617 nan 8.230 nan 0.000 0.483 166 I N 0.270 120.791 120.570 -0.081 0.000 2.226 166 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 166 I C 2.711 178.790 176.117 -0.063 0.000 1.100 166 I CA 1.861 63.123 61.300 -0.063 0.000 1.374 166 I CB -0.672 37.288 38.000 -0.068 0.000 1.057 166 I HN 0.504 nan 8.210 nan 0.000 0.413 167 Q N 1.055 120.816 119.800 -0.066 0.000 2.096 167 Q HA -0.205 4.134 4.340 -0.000 0.000 0.204 167 Q C 2.324 178.291 176.000 -0.056 0.000 0.982 167 Q CA 1.545 57.336 55.803 -0.020 0.000 0.850 167 Q CB -0.025 28.748 28.738 0.058 0.000 0.901 167 Q HN 0.521 nan 8.270 nan 0.000 0.422 168 L N 0.209 121.325 121.223 -0.177 0.000 2.275 168 L HA -0.119 4.221 4.340 -0.000 0.000 0.215 168 L C 1.768 178.583 176.870 -0.091 0.000 1.119 168 L CA 0.475 55.205 54.840 -0.184 0.000 0.790 168 L CB -0.078 41.776 42.059 -0.342 0.000 0.919 168 L HN 0.286 nan 8.230 nan 0.000 0.443 169 L N -0.379 120.805 121.223 -0.065 0.000 2.627 169 L HA 0.043 4.383 4.340 -0.000 0.000 0.232 169 L C 0.323 177.196 176.870 0.004 0.000 1.150 169 L CA 0.140 54.966 54.840 -0.023 0.000 0.917 169 L CB -0.297 41.755 42.059 -0.011 0.000 1.104 169 L HN 0.283 nan 8.230 nan 0.000 0.445 170 E N -0.633 119.567 120.200 -0.000 0.000 2.694 170 E HA -0.163 4.187 4.350 -0.000 0.000 0.272 170 E C 0.671 177.286 176.600 0.025 0.000 1.040 170 E CA 0.257 56.667 56.400 0.018 0.000 0.809 170 E CB -1.560 28.154 29.700 0.024 0.000 1.389 170 E HN 0.630 nan 8.360 nan 0.000 0.413 171 G N 0.784 109.584 108.800 -0.001 0.000 2.568 171 G HA2 0.611 4.571 3.960 -0.000 0.000 0.293 171 G HA3 0.611 4.571 3.960 -0.000 0.000 0.293 171 G C -2.246 172.593 174.900 -0.102 0.000 1.347 171 G CA -0.939 44.117 45.100 -0.073 0.000 1.039 171 G HN -0.056 nan 8.290 nan 0.000 0.523 172 P HA 0.095 nan 4.420 nan 0.000 0.272 172 P C -1.287 176.017 177.300 0.007 0.000 1.240 172 P CA -0.296 62.744 63.100 -0.100 0.000 0.791 172 P CB 0.500 32.100 31.700 -0.166 0.000 0.978 173 Y N 1.228 121.508 120.300 -0.034 0.000 2.486 173 Y HA 0.274 4.824 4.550 -0.000 0.000 0.348 173 Y C -0.339 175.571 175.900 0.018 0.000 1.000 173 Y CA 0.106 58.206 58.100 -0.000 0.000 1.253 173 Y CB 0.177 38.642 38.460 0.008 0.000 1.140 173 Y HN -0.006 nan 8.280 nan 0.000 0.526 174 V N 6.405 126.163 119.914 -0.260 0.000 2.547 174 V HA 0.419 4.538 4.120 -0.000 0.000 0.299 174 V C -0.563 175.432 176.094 -0.165 0.000 1.040 174 V CA -0.910 61.326 62.300 -0.106 0.000 0.913 174 V CB 1.804 33.597 31.823 -0.050 0.000 0.992 174 V HN 0.690 nan 8.190 nan 0.000 0.449 175 E N 1.506 121.702 120.200 -0.007 0.000 2.317 175 E HA 0.682 5.031 4.350 -0.000 0.000 0.270 175 E C -0.858 175.783 176.600 0.068 0.000 0.885 175 E CA -0.722 55.690 56.400 0.019 0.000 0.760 175 E CB 2.580 32.325 29.700 0.075 0.000 1.227 175 E HN 0.841 nan 8.360 nan 0.000 0.434 176 T N -2.110 112.487 114.554 0.071 0.000 2.930 176 T HA 0.710 5.059 4.350 -0.000 0.000 0.290 176 T C -0.330 174.389 174.700 0.032 0.000 1.052 176 T CA -1.069 61.070 62.100 0.065 0.000 1.017 176 T CB 1.589 70.540 68.868 0.138 0.000 1.137 176 T HN 0.450 nan 8.240 nan 0.000 0.511 177 A N 2.514 125.326 122.820 -0.014 0.000 2.396 177 A HA 0.551 4.871 4.320 -0.000 0.000 0.279 177 A C -1.429 176.159 177.584 0.007 0.000 1.165 177 A CA -1.573 50.455 52.037 -0.016 0.000 0.824 177 A CB -0.292 18.672 19.000 -0.060 0.000 1.100 177 A HN 0.684 nan 8.150 nan 0.000 0.516 178 P HA -0.178 nan 4.420 nan 0.000 0.218 178 P C 0.715 178.039 177.300 0.041 0.000 1.146 178 P CA 1.367 64.497 63.100 0.049 0.000 0.813 178 P CB 0.219 31.948 31.700 0.047 0.000 0.778 179 E N -1.167 119.044 120.200 0.018 0.000 2.338 179 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 179 E C 1.720 178.328 176.600 0.014 0.000 1.007 179 E CA 0.736 57.144 56.400 0.013 0.000 0.849 179 E CB -0.595 29.104 29.700 -0.001 0.000 0.774 179 E HN 0.158 nan 8.360 nan 0.000 0.506 180 V N -0.844 119.071 119.914 0.000 0.000 2.721 180 V HA 0.182 4.302 4.120 -0.000 0.000 0.236 180 V C 0.385 176.540 176.094 0.101 0.000 1.116 180 V CA 0.256 62.557 62.300 0.001 0.000 1.148 180 V CB 1.051 32.777 31.823 -0.161 0.000 0.886 180 V HN 0.101 nan 8.190 nan 0.000 0.490 181 V N -0.179 119.800 119.914 0.108 0.000 2.852 181 V HA 0.813 4.933 4.120 -0.000 0.000 0.300 181 V C -1.115 175.094 176.094 0.193 0.000 1.205 181 V CA -0.306 62.122 62.300 0.213 0.000 0.940 181 V CB 1.621 33.668 31.823 0.373 0.000 1.047 181 V HN 0.370 nan 8.190 nan 0.000 0.429 182 A N 5.254 128.198 122.820 0.207 0.000 2.331 182 A HA 0.868 5.188 4.320 -0.000 0.000 0.283 182 A C 0.399 178.106 177.584 0.205 0.000 1.142 182 A CA 0.146 52.291 52.037 0.182 0.000 0.812 182 A CB 1.134 20.240 19.000 0.177 0.000 1.074 182 A HN 2.036 nan 8.150 nan 0.000 0.497 183 A N 2.519 125.427 122.820 0.147 0.000 2.391 183 A HA 0.518 4.838 4.320 -0.000 0.000 0.316 183 A C -0.357 177.275 177.584 0.080 0.000 1.381 183 A CA -0.330 51.778 52.037 0.119 0.000 0.998 183 A CB -0.533 18.501 19.000 0.057 0.000 1.147 183 A HN 0.839 nan 8.150 nan 0.000 0.545 184 F N 3.107 123.036 119.950 -0.035 0.000 2.456 184 F HA 0.522 5.049 4.527 0.000 0.000 0.358 184 F C 0.716 176.408 175.800 -0.180 0.000 1.095 184 F CA 0.658 58.597 58.000 -0.102 0.000 1.216 184 F CB 0.542 39.458 39.000 -0.141 0.000 1.125 184 F HN 0.595 nan 8.300 nan 0.000 0.549 185 R N 5.738 125.783 120.500 -0.758 0.000 2.668 185 R HA 0.393 4.733 4.340 -0.000 0.000 0.272 185 R C -2.569 173.258 176.300 -0.788 0.000 1.019 185 R CA -1.835 53.825 56.100 -0.734 0.000 0.894 185 R CB 1.971 32.013 30.300 -0.429 0.000 1.228 185 R HN 0.407 nan 8.270 nan 0.000 0.460 186 P HA 0.127 nan 4.420 nan 0.000 0.276 186 P C 0.259 177.405 177.300 -0.258 0.000 1.261 186 P CA -0.288 62.584 63.100 -0.380 0.000 0.800 186 P CB 0.711 32.269 31.700 -0.237 0.000 1.066 187 K N 0.426 120.730 120.400 -0.161 0.000 2.074 187 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 187 K C 2.452 179.016 176.600 -0.059 0.000 1.048 187 K CA 2.799 59.027 56.287 -0.098 0.000 0.926 187 K CB -2.016 30.446 32.500 -0.064 0.000 0.713 187 K HN 0.703 nan 8.250 nan 0.000 0.444 188 S N 0.386 116.063 115.700 -0.038 0.000 2.419 188 S HA 0.276 4.746 4.470 -0.000 0.000 0.235 188 S C 2.306 176.926 174.600 0.034 0.000 1.019 188 S CA 1.831 60.035 58.200 0.006 0.000 0.982 188 S CB -0.291 62.929 63.200 0.034 0.000 0.789 188 S HN 1.035 nan 8.310 nan 0.000 0.490 189 A N -0.282 122.547 122.820 0.016 0.000 2.343 189 A HA 0.386 4.706 4.320 -0.000 0.000 0.223 189 A C 1.051 178.704 177.584 0.115 0.000 1.214 189 A CA -0.284 51.812 52.037 0.098 0.000 0.900 189 A CB 0.143 19.217 19.000 0.123 0.000 0.942 189 A HN 0.403 nan 8.150 nan 0.000 0.507 190 R N 0.988 121.505 120.500 0.030 0.000 2.389 190 R HA 0.358 4.698 4.340 -0.000 0.000 0.295 190 R C 0.015 176.336 176.300 0.034 0.000 1.075 190 R CA -0.135 56.001 56.100 0.060 0.000 1.005 190 R CB 0.424 30.709 30.300 -0.026 0.000 0.987 190 R HN 0.406 nan 8.270 nan 0.000 0.452 191 R N 0.000 120.508 120.500 0.014 0.000 2.786 191 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 191 R CA 0.000 56.017 56.100 -0.139 0.000 0.921 191 R CB 0.000 30.031 30.300 -0.449 0.000 0.687 191 R HN 0.000 nan 8.270 nan 0.000 0.535