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 3h18_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGPEIVKLKK ILREKAVPPG TEVPLDVMRK GMEKVAFKAA DDIQVEQVTV DATA SEQUENCE AGCAAEWVRA PGCQAGKAIL YLHGGGYVMG SINTHRSMVG EISRASQAAA DATA SEQUENCE LLLDYRLAPE HPFPAAVEDG VAAYRWLLDQ GFKPQHLSIS GDSAGGGLVL DATA SEQUENCE AVLVSARDQG LPMPASAIPI SPWADMTCTN DSFKTRAEAD PMXXXGGINK DATA SEQUENCE MAARYLNGAD AKHPYASPNF ANLKGLPPLL IHVGRDEVLL DDSIKLDAKA DATA SEQUENCE KADGVKSTLE IWDDMIHVWH AFHPMLPEGK QAIVRVGEFM REQWAA 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 0.000 177.567 177.584 -0.028 0.000 1.274 2 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 2 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 3 G N 0.607 109.390 108.800 -0.028 0.000 2.530 3 G HA2 0.558 4.540 3.960 0.036 0.000 0.316 3 G HA3 0.558 4.540 3.960 0.036 0.000 0.316 3 G C -1.636 173.252 174.900 -0.020 0.000 1.298 3 G CA -1.020 44.069 45.100 -0.019 0.000 0.948 3 G HN -0.033 nan 8.290 nan 0.000 0.486 4 P HA 0.048 nan 4.420 nan 0.000 0.236 4 P C 0.766 178.056 177.300 -0.018 0.000 1.177 4 P CA 0.612 63.702 63.100 -0.016 0.000 0.773 4 P CB 0.875 32.568 31.700 -0.012 0.000 0.878 5 E N 0.470 120.662 120.200 -0.013 0.000 2.076 5 E HA -0.080 4.292 4.350 0.036 0.000 0.190 5 E C 1.931 178.513 176.600 -0.031 0.000 0.979 5 E CA 0.932 57.324 56.400 -0.014 0.000 0.807 5 E CB -0.976 28.727 29.700 0.005 0.000 0.761 5 E HN 0.314 nan 8.360 nan 0.000 0.454 6 I N -0.851 119.699 120.570 -0.032 0.000 2.315 6 I HA -0.177 4.014 4.170 0.036 0.000 0.248 6 I C 2.061 178.141 176.117 -0.062 0.000 1.117 6 I CA 0.698 61.965 61.300 -0.054 0.000 1.404 6 I CB -1.007 36.959 38.000 -0.057 0.000 1.071 6 I HN -0.123 nan 8.210 nan 0.000 0.419 7 V N 1.226 121.111 119.914 -0.047 0.000 2.252 7 V HA -0.343 3.798 4.120 0.036 0.000 0.249 7 V C 2.748 178.814 176.094 -0.046 0.000 1.056 7 V CA 2.548 64.823 62.300 -0.043 0.000 1.022 7 V CB -0.955 30.848 31.823 -0.033 0.000 0.641 7 V HN 0.451 nan 8.190 nan 0.000 0.445 8 K N 0.003 120.378 120.400 -0.043 0.000 2.032 8 K HA -0.194 4.148 4.320 0.036 0.000 0.209 8 K C 1.928 178.491 176.600 -0.063 0.000 1.048 8 K CA 1.697 57.959 56.287 -0.042 0.000 0.927 8 K CB -0.570 31.910 32.500 -0.033 0.000 0.712 8 K HN 0.329 nan 8.250 nan 0.000 0.441 9 L N 1.026 122.195 121.223 -0.090 0.000 2.072 9 L HA -0.059 4.303 4.340 0.036 0.000 0.205 9 L C 1.747 178.520 176.870 -0.162 0.000 1.079 9 L CA 1.759 56.506 54.840 -0.156 0.000 0.752 9 L CB -0.342 41.584 42.059 -0.222 0.000 0.906 9 L HN 0.100 nan 8.230 nan 0.000 0.436 10 K N -0.333 119.995 120.400 -0.120 0.000 2.057 10 K HA -0.250 4.091 4.320 0.036 0.000 0.207 10 K C 2.146 178.705 176.600 -0.068 0.000 1.049 10 K CA 1.808 58.040 56.287 -0.092 0.000 0.931 10 K CB -0.150 32.309 32.500 -0.068 0.000 0.714 10 K HN 0.324 nan 8.250 nan 0.000 0.440 11 K N 1.025 121.390 120.400 -0.057 0.000 2.057 11 K HA -0.114 4.228 4.320 0.036 0.000 0.206 11 K C 1.978 178.553 176.600 -0.042 0.000 1.050 11 K CA 0.950 57.212 56.287 -0.042 0.000 0.935 11 K CB 0.049 32.529 32.500 -0.034 0.000 0.715 11 K HN -0.073 nan 8.250 nan 0.000 0.439 12 I N 1.801 122.341 120.570 -0.051 0.000 2.163 12 I HA -0.273 3.919 4.170 0.036 0.000 0.243 12 I C 2.265 178.355 176.117 -0.044 0.000 1.085 12 I CA 1.452 62.726 61.300 -0.044 0.000 1.347 12 I CB -1.031 36.941 38.000 -0.047 0.000 1.044 12 I HN 0.276 nan 8.210 nan 0.000 0.408 13 L N -0.261 120.921 121.223 -0.069 0.000 2.109 13 L HA -0.123 4.238 4.340 0.036 0.000 0.207 13 L C 2.763 179.615 176.870 -0.030 0.000 1.086 13 L CA 0.912 55.720 54.840 -0.052 0.000 0.760 13 L CB -0.582 41.428 42.059 -0.082 0.000 0.910 13 L HN 0.140 nan 8.230 nan 0.000 0.437 14 R N 0.501 120.981 120.500 -0.033 0.000 2.094 14 R HA -0.215 4.147 4.340 0.036 0.000 0.239 14 R C 2.201 178.491 176.300 -0.017 0.000 1.137 14 R CA 1.909 57.996 56.100 -0.022 0.000 0.943 14 R CB -0.430 29.855 30.300 -0.023 0.000 0.850 14 R HN 0.415 nan 8.270 nan 0.000 0.433 15 E N 0.355 120.544 120.200 -0.018 0.000 2.160 15 E HA -0.187 4.185 4.350 0.036 0.000 0.195 15 E C 1.837 178.432 176.600 -0.008 0.000 0.991 15 E CA 1.163 57.555 56.400 -0.012 0.000 0.810 15 E CB 0.056 29.750 29.700 -0.011 0.000 0.742 15 E HN 0.250 nan 8.360 nan 0.000 0.466 16 K N 0.161 120.556 120.400 -0.009 0.000 2.305 16 K HA 0.117 4.459 4.320 0.036 0.000 0.199 16 K C 0.658 177.257 176.600 -0.002 0.000 1.047 16 K CA 0.148 56.432 56.287 -0.004 0.000 0.976 16 K CB 0.332 32.831 32.500 -0.001 0.000 0.765 16 K HN 0.014 nan 8.250 nan 0.000 0.474 17 A N 1.441 124.258 122.820 -0.004 0.000 2.332 17 A HA 0.258 4.599 4.320 0.036 0.000 0.258 17 A C 0.134 177.716 177.584 -0.003 0.000 1.087 17 A CA -0.482 51.554 52.037 -0.002 0.000 0.802 17 A CB 0.446 19.444 19.000 -0.004 0.000 1.042 17 A HN 0.081 nan 8.150 nan 0.000 0.489 18 V N 0.111 120.023 119.914 -0.003 0.000 2.607 18 V HA 0.528 4.670 4.120 0.036 0.000 0.289 18 V C -2.396 173.696 176.094 -0.003 0.000 1.053 18 V CA -1.834 60.464 62.300 -0.003 0.000 0.996 18 V CB 0.179 32.001 31.823 -0.002 0.000 0.995 18 V HN 0.758 nan 8.190 nan 0.000 0.476 19 P HA 0.177 nan 4.420 nan 0.000 0.267 19 P C -2.645 174.653 177.300 -0.003 0.000 1.195 19 P CA -0.286 62.812 63.100 -0.003 0.000 0.773 19 P CB -0.463 31.236 31.700 -0.002 0.000 0.837 20 P HA 0.165 nan 4.420 nan 0.000 0.271 20 P C 0.643 177.942 177.300 -0.001 0.000 1.216 20 P CA 0.512 63.610 63.100 -0.003 0.000 0.771 20 P CB 0.399 32.098 31.700 -0.002 0.000 0.864 21 G N 1.123 109.923 108.800 -0.002 0.000 2.147 21 G HA2 -0.194 3.787 3.960 0.036 0.000 0.244 21 G HA3 -0.194 3.787 3.960 0.036 0.000 0.244 21 G C 0.208 175.109 174.900 0.001 0.000 1.005 21 G CA 0.216 45.316 45.100 -0.000 0.000 0.713 21 G HN 0.883 nan 8.290 nan 0.000 0.515 22 T N -1.501 113.053 114.554 0.000 0.000 2.845 22 T HA 0.576 4.948 4.350 0.036 0.000 0.288 22 T C -0.017 174.684 174.700 0.003 0.000 0.980 22 T CA -0.519 61.581 62.100 0.001 0.000 1.071 22 T CB 1.812 70.681 68.868 0.001 0.000 0.941 22 T HN 0.082 nan 8.240 nan 0.000 0.487 23 E N 3.497 123.699 120.200 0.004 0.000 1.996 23 E HA 0.262 4.634 4.350 0.036 0.000 0.280 23 E C -0.556 176.048 176.600 0.007 0.000 1.092 23 E CA -0.196 56.209 56.400 0.007 0.000 0.862 23 E CB 0.989 30.694 29.700 0.008 0.000 1.066 23 E HN 0.562 nan 8.360 nan 0.000 0.396 24 V N 6.460 126.379 119.914 0.008 0.000 2.383 24 V HA 0.179 4.321 4.120 0.036 0.000 0.275 24 V C -1.906 174.195 176.094 0.012 0.000 1.036 24 V CA -1.842 60.462 62.300 0.008 0.000 0.889 24 V CB 0.926 32.753 31.823 0.006 0.000 0.985 24 V HN 0.483 nan 8.190 nan 0.000 0.459 25 P HA -0.046 nan 4.420 nan 0.000 0.264 25 P C 1.139 178.449 177.300 0.018 0.000 1.173 25 P CA 0.221 63.330 63.100 0.014 0.000 0.761 25 P CB 0.669 32.376 31.700 0.011 0.000 0.794 26 L N 2.289 123.526 121.223 0.024 0.000 2.043 26 L HA -0.211 4.151 4.340 0.036 0.000 0.212 26 L C 1.957 178.841 176.870 0.022 0.000 1.075 26 L CA 2.343 57.201 54.840 0.030 0.000 0.752 26 L CB -0.505 41.577 42.059 0.039 0.000 0.891 26 L HN 0.599 nan 8.230 nan 0.000 0.432 27 D N -0.986 119.424 120.400 0.017 0.000 2.178 27 D HA -0.153 4.508 4.640 0.036 0.000 0.202 27 D C 1.991 178.295 176.300 0.007 0.000 0.974 27 D CA 1.163 55.169 54.000 0.011 0.000 0.841 27 D CB -0.082 40.723 40.800 0.009 0.000 0.953 27 D HN 0.245 nan 8.370 nan 0.000 0.478 28 V N 1.207 121.126 119.914 0.007 0.000 2.343 28 V HA -0.243 3.898 4.120 0.036 0.000 0.247 28 V C 2.770 178.866 176.094 0.003 0.000 1.051 28 V CA 1.738 64.040 62.300 0.004 0.000 1.036 28 V CB -0.428 31.398 31.823 0.004 0.000 0.654 28 V HN 0.237 nan 8.190 nan 0.000 0.451 29 M N -1.003 118.602 119.600 0.007 0.000 2.156 29 M HA -0.122 4.380 4.480 0.036 0.000 0.264 29 M C 2.384 178.686 176.300 0.003 0.000 1.067 29 M CA 1.660 56.964 55.300 0.007 0.000 1.131 29 M CB -0.517 32.091 32.600 0.014 0.000 1.368 29 M HN 0.157 nan 8.290 nan 0.000 0.416 30 R N 0.789 121.293 120.500 0.007 0.000 2.112 30 R HA -0.178 4.184 4.340 0.036 0.000 0.242 30 R C 2.165 178.456 176.300 -0.013 0.000 1.137 30 R CA 1.762 57.861 56.100 -0.002 0.000 0.944 30 R CB -0.391 29.910 30.300 0.002 0.000 0.857 30 R HN 0.373 nan 8.270 nan 0.000 0.435 31 K N -0.666 119.728 120.400 -0.011 0.000 2.155 31 K HA -0.023 4.319 4.320 0.036 0.000 0.203 31 K C 2.179 178.766 176.600 -0.021 0.000 1.052 31 K CA 1.077 57.354 56.287 -0.016 0.000 0.948 31 K CB -0.107 32.386 32.500 -0.011 0.000 0.728 31 K HN 0.317 nan 8.250 nan 0.000 0.448 32 G N 1.274 110.063 108.800 -0.018 0.000 2.418 32 G HA2 -0.254 3.728 3.960 0.036 0.000 0.217 32 G HA3 -0.254 3.728 3.960 0.036 0.000 0.217 32 G C 1.468 176.345 174.900 -0.038 0.000 1.158 32 G CA 0.503 45.589 45.100 -0.023 0.000 0.771 32 G HN 0.117 nan 8.290 nan 0.000 0.545 33 M N 0.124 119.702 119.600 -0.036 0.000 2.159 33 M HA -0.053 4.449 4.480 0.036 0.000 0.263 33 M C 2.516 178.774 176.300 -0.071 0.000 1.063 33 M CA 1.145 56.413 55.300 -0.055 0.000 1.110 33 M CB -0.084 32.496 32.600 -0.033 0.000 1.374 33 M HN 0.207 nan 8.290 nan 0.000 0.411 34 E N 0.489 120.657 120.200 -0.054 0.000 2.046 34 E HA -0.196 4.175 4.350 0.036 0.000 0.190 34 E C 1.768 178.335 176.600 -0.055 0.000 0.982 34 E CA 1.309 57.675 56.400 -0.056 0.000 0.800 34 E CB -0.563 29.110 29.700 -0.044 0.000 0.756 34 E HN 0.598 nan 8.360 nan 0.000 0.449 35 K N 1.532 121.906 120.400 -0.044 0.000 2.113 35 K HA -0.127 4.215 4.320 0.036 0.000 0.208 35 K C 1.742 178.311 176.600 -0.051 0.000 1.047 35 K CA 1.936 58.200 56.287 -0.037 0.000 0.928 35 K CB -0.280 32.206 32.500 -0.024 0.000 0.716 35 K HN 0.152 nan 8.250 nan 0.000 0.446 36 V N -1.919 117.944 119.914 -0.084 0.000 3.342 36 V HA 0.464 4.605 4.120 0.036 0.000 0.322 36 V C 0.477 176.431 176.094 -0.234 0.000 1.370 36 V CA -0.407 61.819 62.300 -0.123 0.000 1.170 36 V CB -0.373 31.378 31.823 -0.119 0.000 1.101 36 V HN 0.349 nan 8.190 nan 0.000 0.442 37 A N 0.608 123.316 122.820 -0.187 0.000 2.401 37 A HA 0.657 4.999 4.320 0.036 0.000 0.259 37 A C -0.211 177.277 177.584 -0.160 0.000 1.103 37 A CA -0.335 51.556 52.037 -0.245 0.000 0.789 37 A CB -0.156 18.763 19.000 -0.135 0.000 1.035 37 A HN 0.355 nan 8.150 nan 0.000 0.491 38 F N 1.359 121.259 119.950 -0.083 0.000 2.563 38 F HA 0.153 4.701 4.527 0.034 0.000 0.363 38 F C 1.174 176.946 175.800 -0.046 0.000 1.123 38 F CA 0.284 58.241 58.000 -0.071 0.000 1.307 38 F CB 0.525 39.459 39.000 -0.110 0.000 1.115 38 F HN 0.544 nan 8.300 nan 0.000 0.592 39 K N 2.343 122.866 120.400 0.205 0.000 2.276 39 K HA 0.537 4.878 4.320 0.036 0.000 0.283 39 K C -0.194 176.458 176.600 0.086 0.000 1.044 39 K CA -0.571 55.778 56.287 0.103 0.000 0.944 39 K CB 0.646 33.189 32.500 0.073 0.000 1.012 39 K HN 0.763 nan 8.250 nan 0.000 0.472 40 A N 3.058 125.918 122.820 0.066 0.000 2.483 40 A HA 0.313 4.655 4.320 0.036 0.000 0.238 40 A C 0.039 177.648 177.584 0.042 0.000 1.070 40 A CA 0.110 52.181 52.037 0.056 0.000 0.770 40 A CB 0.186 19.209 19.000 0.038 0.000 1.008 40 A HN 0.887 nan 8.150 nan 0.000 0.497 41 A N 1.304 124.149 122.820 0.042 0.000 2.483 41 A HA 0.261 4.602 4.320 0.036 0.000 0.238 41 A C 0.975 178.572 177.584 0.022 0.000 1.070 41 A CA 0.537 52.592 52.037 0.029 0.000 0.770 41 A CB -0.041 18.976 19.000 0.028 0.000 1.008 41 A HN 0.923 nan 8.150 nan 0.000 0.497 42 D N 0.116 120.527 120.400 0.017 0.000 2.350 42 D HA -0.119 4.543 4.640 0.036 0.000 0.216 42 D C 0.774 177.083 176.300 0.015 0.000 0.968 42 D CA 1.567 55.576 54.000 0.016 0.000 0.894 42 D CB 0.117 40.925 40.800 0.013 0.000 0.909 42 D HN 0.635 nan 8.370 nan 0.000 0.520 43 D N -0.889 119.520 120.400 0.014 0.000 2.363 43 D HA 0.016 4.678 4.640 0.036 0.000 0.214 43 D C 0.414 176.723 176.300 0.015 0.000 1.093 43 D CA -0.326 53.682 54.000 0.013 0.000 0.837 43 D CB -0.457 40.349 40.800 0.010 0.000 0.948 43 D HN 0.225 nan 8.370 nan 0.000 0.507 44 I N 1.563 122.144 120.570 0.018 0.000 2.396 44 I HA 0.056 4.248 4.170 0.036 0.000 0.289 44 I C 0.576 176.711 176.117 0.030 0.000 1.056 44 I CA -0.138 61.175 61.300 0.023 0.000 1.365 44 I CB 0.854 38.866 38.000 0.020 0.000 1.407 44 I HN -0.150 nan 8.210 nan 0.000 0.509 45 Q N 4.761 124.583 119.800 0.037 0.000 2.215 45 Q HA 0.661 5.023 4.340 0.036 0.000 0.256 45 Q C -1.140 174.900 176.000 0.067 0.000 0.972 45 Q CA -0.677 55.153 55.803 0.045 0.000 0.889 45 Q CB 2.928 31.689 28.738 0.037 0.000 1.281 45 Q HN 0.373 nan 8.270 nan 0.000 0.456 46 V N 1.304 121.263 119.914 0.075 0.000 2.808 46 V HA 0.332 4.473 4.120 0.036 0.000 0.308 46 V C -1.034 175.128 176.094 0.113 0.000 1.099 46 V CA -0.561 61.798 62.300 0.098 0.000 0.920 46 V CB 2.284 34.146 31.823 0.066 0.000 1.014 46 V HN 0.739 nan 8.190 nan 0.000 0.425 47 E N 3.604 123.904 120.200 0.167 0.000 2.241 47 E HA 0.438 4.810 4.350 0.036 0.000 0.263 47 E C -1.114 175.581 176.600 0.158 0.000 0.882 47 E CA -0.614 55.892 56.400 0.176 0.000 0.769 47 E CB 1.862 31.713 29.700 0.253 0.000 1.185 47 E HN 0.708 nan 8.360 nan 0.000 0.415 48 Q N 2.070 121.927 119.800 0.095 0.000 2.304 48 Q HA 0.346 4.708 4.340 0.036 0.000 0.260 48 Q C -0.243 175.790 176.000 0.054 0.000 0.965 48 Q CA -0.390 55.440 55.803 0.045 0.000 0.898 48 Q CB 1.583 30.335 28.738 0.023 0.000 1.196 48 Q HN 0.349 nan 8.270 nan 0.000 0.402 49 V N -0.551 119.351 119.914 -0.019 0.000 3.126 49 V HA 0.723 4.864 4.120 0.036 0.000 0.314 49 V C -0.117 175.899 176.094 -0.130 0.000 1.138 49 V CA -1.110 61.166 62.300 -0.040 0.000 1.034 49 V CB 1.842 33.591 31.823 -0.124 0.000 1.075 49 V HN 0.843 nan 8.190 nan 0.000 0.442 50 T N -0.602 113.875 114.554 -0.129 0.000 2.856 50 T HA 0.794 5.165 4.350 0.036 0.000 0.283 50 T C -1.156 173.330 174.700 -0.357 0.000 1.008 50 T CA -0.564 61.416 62.100 -0.199 0.000 0.997 50 T CB 1.602 70.407 68.868 -0.105 0.000 0.992 50 T HN 0.789 nan 8.240 nan 0.000 0.454 51 V N 3.286 122.906 119.914 -0.489 0.000 2.532 51 V HA 0.701 4.843 4.120 0.036 0.000 0.294 51 V C 0.657 176.506 176.094 -0.408 0.000 1.036 51 V CA -0.297 61.514 62.300 -0.813 0.000 0.876 51 V CB 0.695 31.850 31.823 -1.115 0.000 1.012 51 V HN 1.713 nan 8.190 nan 0.000 0.432 52 A N 3.792 126.462 122.820 -0.249 0.000 2.783 52 A HA 0.046 4.387 4.320 0.036 0.000 0.292 52 A C 1.831 179.360 177.584 -0.091 0.000 1.495 52 A CA 1.458 53.439 52.037 -0.094 0.000 0.787 52 A CB -1.508 17.447 19.000 -0.076 0.000 1.017 52 A HN 2.700 nan 8.150 nan 0.000 0.516 53 G N -3.413 105.331 108.800 -0.093 0.000 2.189 53 G HA2 -0.237 3.745 3.960 0.036 0.000 0.267 53 G HA3 -0.237 3.745 3.960 0.036 0.000 0.267 53 G C 0.546 175.393 174.900 -0.089 0.000 0.975 53 G CA 0.736 45.793 45.100 -0.072 0.000 0.644 53 G HN 1.811 nan 8.290 nan 0.000 0.537 54 C N 1.524 120.752 119.300 -0.120 0.000 2.388 54 C HA 0.807 5.289 4.460 0.036 0.000 0.362 54 C C 1.378 176.284 174.990 -0.141 0.000 1.266 54 C CA -0.394 58.554 59.018 -0.116 0.000 2.028 54 C CB 0.584 28.258 27.740 -0.111 0.000 2.440 54 C HN 1.182 nan 8.230 nan 0.000 0.547 55 A N 2.472 125.227 122.820 -0.109 0.000 2.561 55 A HA 0.482 4.824 4.320 0.036 0.000 0.234 55 A C 0.342 177.837 177.584 -0.148 0.000 1.055 55 A CA 0.740 52.709 52.037 -0.114 0.000 0.756 55 A CB -0.050 18.900 19.000 -0.083 0.000 0.986 55 A HN 1.664 nan 8.150 nan 0.000 0.505 56 A N 1.951 124.666 122.820 -0.175 0.000 2.610 56 A HA 0.746 5.088 4.320 0.036 0.000 0.291 56 A C -0.810 176.664 177.584 -0.183 0.000 1.086 56 A CA -0.649 51.255 52.037 -0.222 0.000 0.677 56 A CB 1.158 19.928 19.000 -0.383 0.000 1.278 56 A HN 0.813 nan 8.150 nan 0.000 0.414 57 E N -0.129 119.970 120.200 -0.168 0.000 2.292 57 E HA 0.342 4.713 4.350 0.036 0.000 0.272 57 E C -1.755 174.790 176.600 -0.091 0.000 0.881 57 E CA -0.258 56.099 56.400 -0.072 0.000 0.754 57 E CB 1.875 31.576 29.700 0.001 0.000 1.201 57 E HN 0.607 nan 8.360 nan 0.000 0.425 58 W N 1.917 123.235 121.300 0.030 0.000 2.287 58 W HA 0.331 5.012 4.660 0.034 0.000 0.313 58 W C -0.292 176.248 176.519 0.036 0.000 1.267 58 W CA -0.462 56.912 57.345 0.049 0.000 1.201 58 W CB 0.968 30.477 29.460 0.080 0.000 1.196 58 W HN 0.145 nan 8.180 nan 0.000 0.536 59 V N 5.583 125.688 119.914 0.318 0.000 2.349 59 V HA 0.404 4.545 4.120 0.036 0.000 0.284 59 V C -0.229 175.961 176.094 0.160 0.000 1.014 59 V CA -1.062 61.340 62.300 0.170 0.000 0.826 59 V CB 0.902 32.782 31.823 0.095 0.000 1.009 59 V HN 0.472 nan 8.190 nan 0.000 0.431 60 R N 3.467 124.039 120.500 0.119 0.000 2.360 60 R HA 0.775 5.137 4.340 0.036 0.000 0.318 60 R C 0.035 176.363 176.300 0.046 0.000 0.950 60 R CA -0.309 55.837 56.100 0.077 0.000 0.837 60 R CB 2.149 32.477 30.300 0.046 0.000 1.165 60 R HN 0.751 nan 8.270 nan 0.000 0.458 61 A N 4.714 127.555 122.820 0.036 0.000 2.249 61 A HA 0.591 4.933 4.320 0.036 0.000 0.281 61 A C -2.074 175.520 177.584 0.017 0.000 1.127 61 A CA -1.331 50.718 52.037 0.020 0.000 0.833 61 A CB -0.122 18.885 19.000 0.012 0.000 1.140 61 A HN 0.459 nan 8.150 nan 0.000 0.502 62 P HA 0.367 nan 4.420 nan 0.000 0.276 62 P C 0.564 177.870 177.300 0.011 0.000 1.244 62 P CA 1.092 64.197 63.100 0.009 0.000 0.801 62 P CB 0.925 32.629 31.700 0.007 0.000 1.006 63 G N -0.167 108.636 108.800 0.005 0.000 2.157 63 G HA2 -0.222 3.760 3.960 0.036 0.000 0.248 63 G HA3 -0.222 3.760 3.960 0.036 0.000 0.248 63 G C 0.136 175.038 174.900 0.004 0.000 0.979 63 G CA -0.182 44.922 45.100 0.006 0.000 0.650 63 G HN 0.702 nan 8.290 nan 0.000 0.529 64 C N 1.736 121.035 119.300 -0.001 0.000 2.648 64 C HA 0.480 4.962 4.460 0.036 0.000 0.419 64 C C 1.029 175.997 174.990 -0.037 0.000 1.352 64 C CA -0.201 58.814 59.018 -0.006 0.000 1.816 64 C CB 0.815 28.553 27.740 -0.003 0.000 2.598 64 C HN 0.566 nan 8.230 nan 0.000 0.598 65 Q N 1.497 121.265 119.800 -0.055 0.000 2.260 65 Q HA 0.361 4.723 4.340 0.036 0.000 0.242 65 Q C 0.819 176.744 176.000 -0.125 0.000 0.932 65 Q CA -0.028 55.716 55.803 -0.097 0.000 0.891 65 Q CB 1.549 30.210 28.738 -0.127 0.000 1.222 65 Q HN 0.895 nan 8.270 nan 0.000 0.453 66 A N 2.888 125.624 122.820 -0.140 0.000 1.845 66 A HA -0.125 4.217 4.320 0.036 0.000 0.215 66 A C 1.693 179.182 177.584 -0.158 0.000 1.195 66 A CA 1.897 53.848 52.037 -0.143 0.000 0.616 66 A CB -1.099 17.815 19.000 -0.144 0.000 0.832 66 A HN 0.898 nan 8.150 nan 0.000 0.443 67 G N -0.614 108.034 108.800 -0.254 0.000 2.559 67 G HA2 0.012 3.994 3.960 0.036 0.000 0.216 67 G HA3 0.012 3.994 3.960 0.036 0.000 0.216 67 G C 0.742 175.596 174.900 -0.078 0.000 1.126 67 G CA 0.430 45.354 45.100 -0.293 0.000 0.778 67 G HN 0.451 nan 8.290 nan 0.000 0.543 68 K N 0.027 120.348 120.400 -0.132 0.000 2.156 68 K HA 0.774 5.115 4.320 0.036 0.000 0.250 68 K C -0.609 175.979 176.600 -0.020 0.000 0.955 68 K CA -0.479 55.660 56.287 -0.247 0.000 0.855 68 K CB 2.411 34.401 32.500 -0.850 0.000 1.101 68 K HN 0.078 nan 8.250 nan 0.000 0.434 69 A N 1.598 124.405 122.820 -0.022 0.000 2.609 69 A HA 0.753 5.094 4.320 0.036 0.000 0.291 69 A C -1.450 176.290 177.584 0.260 0.000 1.096 69 A CA -0.792 51.263 52.037 0.031 0.000 0.684 69 A CB 1.122 19.870 19.000 -0.421 0.000 1.282 69 A HN 0.604 nan 8.150 nan 0.000 0.412 70 I N 0.909 121.635 120.570 0.260 0.000 2.468 70 I HA 0.306 4.498 4.170 0.036 0.000 0.285 70 I C -0.961 175.266 176.117 0.183 0.000 1.039 70 I CA -0.586 60.870 61.300 0.260 0.000 1.074 70 I CB 1.904 40.066 38.000 0.271 0.000 1.228 70 I HN 0.543 nan 8.210 nan 0.000 0.436 71 L N 7.880 129.191 121.223 0.146 0.000 2.385 71 L HA 0.264 4.625 4.340 0.036 0.000 0.281 71 L C -1.202 175.706 176.870 0.063 0.000 1.106 71 L CA 0.307 55.195 54.840 0.081 0.000 0.856 71 L CB -0.174 41.938 42.059 0.089 0.000 1.186 71 L HN 0.457 nan 8.230 nan 0.000 0.453 72 Y N 5.578 125.870 120.300 -0.013 0.000 2.352 72 Y HA 0.639 5.210 4.550 0.034 0.000 0.339 72 Y C -1.107 174.783 175.900 -0.018 0.000 0.992 72 Y CA -0.831 57.261 58.100 -0.014 0.000 1.100 72 Y CB 1.282 39.747 38.460 0.008 0.000 1.192 72 Y HN 0.500 nan 8.280 nan 0.000 0.458 73 L N 7.412 128.179 121.223 -0.760 0.000 2.377 73 L HA 0.323 4.684 4.340 0.036 0.000 0.270 73 L C -0.650 175.920 176.870 -0.499 0.000 0.991 73 L CA -1.075 53.510 54.840 -0.426 0.000 0.851 73 L CB 0.831 42.640 42.059 -0.417 0.000 1.218 73 L HN 0.768 nan 8.230 nan 0.000 0.420 74 H N 0.884 119.840 119.070 -0.190 0.000 2.757 74 H HA 0.535 5.113 4.556 0.036 0.000 0.370 74 H C 0.468 175.610 175.328 -0.309 0.000 1.172 74 H CA -0.118 55.668 56.048 -0.437 0.000 1.426 74 H CB 0.649 29.886 29.762 -0.875 0.000 1.438 74 H HN 0.536 nan 8.280 nan 0.000 0.612 75 G N -1.127 107.642 108.800 -0.052 0.000 2.557 75 G HA2 0.455 4.436 3.960 0.036 0.000 0.292 75 G HA3 0.455 4.436 3.960 0.036 0.000 0.292 75 G C 0.506 175.528 174.900 0.204 0.000 1.237 75 G CA -0.840 44.329 45.100 0.115 0.000 0.978 75 G HN 1.486 nan 8.290 nan 0.000 0.498 76 G N -2.812 106.078 108.800 0.151 0.000 2.407 76 G HA2 0.401 4.383 3.960 0.036 0.000 0.210 76 G HA3 0.401 4.383 3.960 0.036 0.000 0.210 76 G C 1.046 176.015 174.900 0.114 0.000 1.015 76 G CA 0.787 45.972 45.100 0.143 0.000 0.807 76 G HN 2.373 nan 8.290 nan 0.000 0.539 77 G N -0.618 108.248 108.800 0.110 0.000 2.162 77 G HA2 -0.208 3.774 3.960 0.036 0.000 0.260 77 G HA3 -0.208 3.774 3.960 0.036 0.000 0.260 77 G C 0.764 175.863 174.900 0.332 0.000 0.976 77 G CA 1.200 46.467 45.100 0.278 0.000 0.655 77 G HN 1.840 nan 8.290 nan 0.000 0.533 78 Y N -3.807 116.571 120.300 0.130 0.000 4.936 78 Y HA -0.373 4.198 4.550 0.035 0.000 0.260 78 Y C 2.105 178.077 175.900 0.119 0.000 0.928 78 Y CA 2.027 60.126 58.100 -0.002 0.000 1.869 78 Y CB -1.751 36.396 38.460 -0.523 0.000 1.344 78 Y HN 1.213 nan 8.280 nan 0.000 0.521 79 V N -3.033 117.022 119.914 0.235 0.000 3.562 79 V HA 0.402 4.544 4.120 0.036 0.000 0.270 79 V C 0.554 176.723 176.094 0.126 0.000 1.418 79 V CA 0.882 63.297 62.300 0.192 0.000 1.033 79 V CB 0.739 32.669 31.823 0.180 0.000 0.820 79 V HN 0.285 nan 8.190 nan 0.000 0.441 80 M N -0.522 119.144 119.600 0.109 0.000 3.223 80 M HA 0.897 5.398 4.480 0.036 0.000 0.282 80 M C 0.133 176.469 176.300 0.060 0.000 1.346 80 M CA -0.143 55.195 55.300 0.063 0.000 0.789 80 M CB 1.394 34.025 32.600 0.051 0.000 1.724 80 M HN 0.935 nan 8.290 nan 0.000 0.447 81 G N 0.909 109.693 108.800 -0.027 0.000 2.705 81 G HA2 0.280 4.261 3.960 0.036 0.000 0.686 81 G HA3 0.280 4.261 3.960 0.036 0.000 0.686 81 G C -0.741 173.813 174.900 -0.576 0.000 1.285 81 G CA -0.159 44.827 45.100 -0.191 0.000 0.800 81 G HN 2.026 nan 8.290 nan 0.000 0.611 82 S N -0.227 115.003 115.700 -0.784 0.000 2.643 82 S HA 0.678 5.169 4.470 0.036 0.000 0.270 82 S C 1.188 175.470 174.600 -0.529 0.000 1.166 82 S CA -0.113 57.704 58.200 -0.638 0.000 0.815 82 S CB 0.940 63.974 63.200 -0.278 0.000 1.139 82 S HN 1.258 nan 8.310 nan 0.000 0.472 83 I N 1.457 121.857 120.570 -0.284 0.000 2.143 83 I HA -0.273 3.918 4.170 0.036 0.000 0.245 83 I C 2.691 178.763 176.117 -0.075 0.000 1.068 83 I CA 2.351 63.577 61.300 -0.122 0.000 1.326 83 I CB -0.611 37.341 38.000 -0.080 0.000 1.028 83 I HN 0.859 nan 8.210 nan 0.000 0.412 84 N N 0.308 118.957 118.700 -0.085 0.000 2.166 84 N HA -0.201 4.561 4.740 0.036 0.000 0.186 84 N C 1.800 177.288 175.510 -0.036 0.000 1.019 84 N CA 2.183 55.204 53.050 -0.049 0.000 0.856 84 N CB -0.217 38.239 38.487 -0.052 0.000 0.993 84 N HN 0.478 nan 8.380 nan 0.000 0.426 85 T N -4.038 110.493 114.554 -0.039 0.000 2.995 85 T HA -0.032 4.339 4.350 0.036 0.000 0.269 85 T C 0.989 175.681 174.700 -0.015 0.000 1.091 85 T CA 1.141 63.223 62.100 -0.030 0.000 1.128 85 T CB -0.351 68.529 68.868 0.019 0.000 0.891 85 T HN 0.287 nan 8.240 nan 0.000 0.492 86 H N -0.679 118.327 119.070 -0.107 0.000 2.893 86 H HA 0.480 5.057 4.556 0.035 0.000 0.270 86 H C 2.096 177.375 175.328 -0.082 0.000 1.095 86 H CA -0.440 55.567 56.048 -0.068 0.000 1.186 86 H CB 0.200 29.971 29.762 0.014 0.000 1.562 86 H HN 0.190 nan 8.280 nan 0.000 0.536 87 R N 0.097 120.619 120.500 0.037 0.000 2.096 87 R HA -0.197 4.164 4.340 0.036 0.000 0.240 87 R C 2.183 178.486 176.300 0.004 0.000 1.139 87 R CA 1.739 57.844 56.100 0.009 0.000 0.952 87 R CB -0.180 30.128 30.300 0.014 0.000 0.854 87 R HN 0.216 nan 8.270 nan 0.000 0.436 88 S N 0.306 116.031 115.700 0.041 0.000 2.377 88 S HA -0.264 4.228 4.470 0.036 0.000 0.224 88 S C 1.949 176.578 174.600 0.049 0.000 1.042 88 S CA 1.983 60.240 58.200 0.096 0.000 1.086 88 S CB -0.273 63.053 63.200 0.210 0.000 0.995 88 S HN 0.485 nan 8.310 nan 0.000 0.428 89 M N 0.588 120.194 119.600 0.010 0.000 2.213 89 M HA -0.057 4.444 4.480 0.036 0.000 0.263 89 M C 1.767 177.919 176.300 -0.246 0.000 1.062 89 M CA 1.406 56.636 55.300 -0.118 0.000 1.105 89 M CB -0.118 32.404 32.600 -0.131 0.000 1.385 89 M HN 0.299 nan 8.290 nan 0.000 0.417 90 V N 0.028 119.790 119.914 -0.254 0.000 2.591 90 V HA -0.097 4.045 4.120 0.036 0.000 0.249 90 V C 2.561 178.547 176.094 -0.179 0.000 1.053 90 V CA 1.717 63.808 62.300 -0.348 0.000 1.068 90 V CB -1.407 30.168 31.823 -0.414 0.000 0.689 90 V HN 0.696 nan 8.190 nan 0.000 0.462 91 G N 0.013 108.744 108.800 -0.115 0.000 2.440 91 G HA2 -0.231 3.751 3.960 0.036 0.000 0.218 91 G HA3 -0.231 3.751 3.960 0.036 0.000 0.218 91 G C 1.442 176.280 174.900 -0.104 0.000 1.154 91 G CA 0.716 45.774 45.100 -0.069 0.000 0.767 91 G HN 0.482 nan 8.290 nan 0.000 0.552 92 E N 0.202 120.284 120.200 -0.196 0.000 2.208 92 E HA 0.026 4.397 4.350 0.036 0.000 0.193 92 E C 2.512 179.018 176.600 -0.156 0.000 0.988 92 E CA 0.257 56.510 56.400 -0.245 0.000 0.828 92 E CB -0.054 29.321 29.700 -0.541 0.000 0.763 92 E HN 0.537 nan 8.360 nan 0.000 0.478 93 I N 0.406 120.887 120.570 -0.147 0.000 2.277 93 I HA -0.204 3.987 4.170 0.036 0.000 0.243 93 I C 2.555 178.667 176.117 -0.009 0.000 1.094 93 I CA 0.672 61.923 61.300 -0.081 0.000 1.393 93 I CB -0.215 37.711 38.000 -0.123 0.000 1.078 93 I HN 0.009 nan 8.210 nan 0.000 0.417 94 S N 0.839 116.538 115.700 -0.002 0.000 2.381 94 S HA -0.328 4.163 4.470 0.036 0.000 0.230 94 S C 2.288 176.914 174.600 0.043 0.000 1.052 94 S CA 1.971 60.200 58.200 0.049 0.000 1.068 94 S CB -0.357 62.871 63.200 0.046 0.000 0.918 94 S HN 0.293 nan 8.310 nan 0.000 0.448 95 R N 0.173 120.677 120.500 0.006 0.000 2.103 95 R HA -0.134 4.227 4.340 0.036 0.000 0.242 95 R C 2.293 178.610 176.300 0.029 0.000 1.142 95 R CA 1.637 57.742 56.100 0.008 0.000 0.960 95 R CB -0.551 29.736 30.300 -0.021 0.000 0.858 95 R HN 0.508 nan 8.270 nan 0.000 0.439 96 A N -0.643 122.194 122.820 0.027 0.000 2.030 96 A HA -0.032 4.309 4.320 0.036 0.000 0.215 96 A C 1.846 179.477 177.584 0.078 0.000 1.164 96 A CA 1.171 53.233 52.037 0.041 0.000 0.697 96 A CB 0.066 19.083 19.000 0.028 0.000 0.827 96 A HN 0.501 nan 8.150 nan 0.000 0.457 97 S N -1.866 113.897 115.700 0.105 0.000 2.523 97 S HA 0.189 4.681 4.470 0.036 0.000 0.217 97 S C 0.482 175.237 174.600 0.258 0.000 0.996 97 S CA 0.428 58.737 58.200 0.181 0.000 0.921 97 S CB -0.122 63.196 63.200 0.197 0.000 0.829 97 S HN 0.509 nan 8.310 nan 0.000 0.495 98 Q N 0.485 120.381 119.800 0.161 0.000 2.453 98 Q HA -0.174 4.188 4.340 0.036 0.000 0.294 98 Q C -0.070 176.001 176.000 0.118 0.000 1.295 98 Q CA 0.669 56.541 55.803 0.116 0.000 0.853 98 Q CB -2.212 26.579 28.738 0.089 0.000 1.193 98 Q HN 0.826 nan 8.270 nan 0.000 0.461 99 A N -0.507 122.415 122.820 0.169 0.000 2.475 99 A HA 0.877 5.219 4.320 0.036 0.000 0.301 99 A C -0.404 177.269 177.584 0.148 0.000 1.059 99 A CA -0.121 52.000 52.037 0.140 0.000 0.710 99 A CB 1.502 20.660 19.000 0.264 0.000 1.288 99 A HN 0.536 nan 8.150 nan 0.000 0.408 100 A N 0.699 123.591 122.820 0.119 0.000 2.425 100 A HA 0.628 4.970 4.320 0.036 0.000 0.249 100 A C 0.601 178.366 177.584 0.302 0.000 1.084 100 A CA 0.371 52.511 52.037 0.172 0.000 0.781 100 A CB 0.032 19.072 19.000 0.067 0.000 1.019 100 A HN 2.234 nan 8.150 nan 0.000 0.490 101 A N 2.411 125.409 122.820 0.297 0.000 2.309 101 A HA 0.574 4.916 4.320 0.036 0.000 0.298 101 A C -0.099 177.650 177.584 0.274 0.000 1.165 101 A CA -0.472 51.721 52.037 0.261 0.000 0.821 101 A CB 0.362 19.446 19.000 0.141 0.000 1.102 101 A HN 0.923 nan 8.150 nan 0.000 0.500 102 L N 3.252 124.502 121.223 0.044 0.000 2.278 102 L HA 0.294 4.655 4.340 0.036 0.000 0.287 102 L C -1.032 175.767 176.870 -0.118 0.000 1.072 102 L CA -0.596 54.042 54.840 -0.337 0.000 0.819 102 L CB 0.975 42.698 42.059 -0.560 0.000 1.176 102 L HN 0.697 nan 8.230 nan 0.000 0.435 103 L N 6.807 127.972 121.223 -0.098 0.000 2.283 103 L HA 0.353 4.714 4.340 0.036 0.000 0.281 103 L C -0.600 176.257 176.870 -0.021 0.000 1.033 103 L CA 0.076 54.934 54.840 0.029 0.000 0.848 103 L CB 1.029 43.121 42.059 0.055 0.000 1.226 103 L HN 0.475 nan 8.230 nan 0.000 0.429 104 L N 3.685 124.918 121.223 0.018 0.000 2.305 104 L HA 0.282 4.643 4.340 0.036 0.000 0.281 104 L C -0.398 176.508 176.870 0.061 0.000 1.085 104 L CA -0.290 54.542 54.840 -0.013 0.000 0.813 104 L CB 1.395 43.458 42.059 0.006 0.000 1.157 104 L HN 0.621 nan 8.230 nan 0.000 0.436 105 D N 4.143 124.530 120.400 -0.022 0.000 2.564 105 D HA 0.144 4.806 4.640 0.036 0.000 0.226 105 D C -0.250 176.020 176.300 -0.050 0.000 1.149 105 D CA -0.295 53.668 54.000 -0.062 0.000 0.994 105 D CB -0.099 40.648 40.800 -0.089 0.000 1.029 105 D HN 0.277 nan 8.370 nan 0.000 0.517 106 Y N -0.103 120.198 120.300 0.002 0.000 2.281 106 Y HA 0.452 5.024 4.550 0.036 0.000 0.337 106 Y C 0.540 176.438 175.900 -0.004 0.000 1.304 106 Y CA -1.113 56.961 58.100 -0.044 0.000 1.465 106 Y CB 0.452 38.861 38.460 -0.085 0.000 1.350 106 Y HN -0.091 nan 8.280 nan 0.000 0.575 107 R N 1.411 122.064 120.500 0.254 0.000 2.438 107 R HA 0.445 4.807 4.340 0.036 0.000 0.287 107 R C -1.010 175.482 176.300 0.320 0.000 1.077 107 R CA -0.332 55.838 56.100 0.117 0.000 1.034 107 R CB 0.366 30.579 30.300 -0.145 0.000 0.993 107 R HN 0.687 nan 8.270 nan 0.000 0.459 108 L N 1.876 123.276 121.223 0.296 0.000 2.334 108 L HA 0.552 4.914 4.340 0.036 0.000 0.273 108 L C 0.140 177.202 176.870 0.320 0.000 1.013 108 L CA -0.908 54.109 54.840 0.296 0.000 0.816 108 L CB 1.948 44.104 42.059 0.161 0.000 1.278 108 L HN 0.674 nan 8.230 nan 0.000 0.431 109 A N 3.231 126.250 122.820 0.333 0.000 2.287 109 A HA 0.558 4.900 4.320 0.036 0.000 0.273 109 A C -1.911 175.786 177.584 0.188 0.000 1.091 109 A CA -1.157 51.048 52.037 0.280 0.000 0.817 109 A CB 0.147 19.380 19.000 0.389 0.000 1.069 109 A HN 0.613 nan 8.150 nan 0.000 0.492 110 P HA 0.057 nan 4.420 nan 0.000 0.255 110 P C 0.251 177.566 177.300 0.025 0.000 1.248 110 P CA 0.459 63.619 63.100 0.100 0.000 0.807 110 P CB 0.362 32.106 31.700 0.073 0.000 1.150 111 E N -0.125 120.058 120.200 -0.027 0.000 2.097 111 E HA -0.155 4.217 4.350 0.036 0.000 0.196 111 E C 0.611 176.974 176.600 -0.395 0.000 1.000 111 E CA 1.278 57.545 56.400 -0.222 0.000 0.804 111 E CB -0.605 28.931 29.700 -0.272 0.000 0.740 111 E HN 0.517 nan 8.360 nan 0.000 0.454 112 H N -0.135 118.986 119.070 0.084 0.000 2.791 112 H HA 0.283 4.861 4.556 0.036 0.000 0.272 112 H C -2.335 173.052 175.328 0.100 0.000 1.188 112 H CA -2.269 53.825 56.048 0.077 0.000 1.436 112 H CB 0.693 30.507 29.762 0.086 0.000 1.467 112 H HN 0.071 nan 8.280 nan 0.000 0.500 113 P HA 0.004 nan 4.420 nan 0.000 0.275 113 P C 0.372 177.636 177.300 -0.060 0.000 1.266 113 P CA -0.618 62.520 63.100 0.063 0.000 0.793 113 P CB 0.683 32.383 31.700 0.000 0.000 1.074 114 F N 2.391 121.952 119.950 -0.648 0.000 2.646 114 F HA 0.053 4.601 4.527 0.036 0.000 0.363 114 F C -1.511 174.041 175.800 -0.412 0.000 1.143 114 F CA -0.930 56.550 58.000 -0.867 0.000 1.356 114 F CB -0.215 37.800 39.000 -1.641 0.000 1.055 114 F HN 0.265 nan 8.300 nan 0.000 0.606 115 P HA 0.197 nan 4.420 nan 0.000 0.254 115 P C 0.501 177.601 177.300 -0.334 0.000 1.494 115 P CA 0.661 63.136 63.100 -1.042 0.000 0.961 115 P CB 0.077 31.072 31.700 -1.175 0.000 1.493 116 A N 1.734 124.452 122.820 -0.170 0.000 1.859 116 A HA -0.165 4.177 4.320 0.036 0.000 0.217 116 A C 2.393 179.983 177.584 0.010 0.000 1.198 116 A CA 2.359 54.373 52.037 -0.039 0.000 0.629 116 A CB -1.496 17.545 19.000 0.069 0.000 0.830 116 A HN 0.276 nan 8.150 nan 0.000 0.446 117 A N -0.721 122.173 122.820 0.124 0.000 1.948 117 A HA -0.055 4.287 4.320 0.036 0.000 0.220 117 A C 2.239 179.756 177.584 -0.112 0.000 1.177 117 A CA 2.104 54.158 52.037 0.029 0.000 0.636 117 A CB -1.051 17.995 19.000 0.077 0.000 0.815 117 A HN 0.543 nan 8.150 nan 0.000 0.449 118 V N -0.273 119.610 119.914 -0.052 0.000 2.358 118 V HA -0.267 3.875 4.120 0.036 0.000 0.246 118 V C 2.346 178.362 176.094 -0.130 0.000 1.047 118 V CA 2.212 64.448 62.300 -0.106 0.000 1.035 118 V CB -0.969 30.810 31.823 -0.073 0.000 0.658 118 V HN 0.624 nan 8.190 nan 0.000 0.452 119 E N 0.188 120.319 120.200 -0.114 0.000 2.058 119 E HA -0.243 4.128 4.350 0.036 0.000 0.194 119 E C 2.023 178.582 176.600 -0.067 0.000 0.997 119 E CA 1.612 57.957 56.400 -0.092 0.000 0.801 119 E CB -0.183 29.462 29.700 -0.093 0.000 0.746 119 E HN 0.616 nan 8.360 nan 0.000 0.450 120 D N -0.231 120.132 120.400 -0.062 0.000 2.097 120 D HA -0.127 4.534 4.640 0.036 0.000 0.195 120 D C 1.945 178.210 176.300 -0.058 0.000 0.989 120 D CA 1.345 55.317 54.000 -0.047 0.000 0.827 120 D CB -0.820 39.978 40.800 -0.003 0.000 0.966 120 D HN 0.272 nan 8.370 nan 0.000 0.456 121 G N 0.941 109.677 108.800 -0.107 0.000 2.491 121 G HA2 -0.270 3.712 3.960 0.036 0.000 0.218 121 G HA3 -0.270 3.712 3.960 0.036 0.000 0.218 121 G C 1.866 176.749 174.900 -0.028 0.000 1.180 121 G CA 1.436 46.472 45.100 -0.105 0.000 0.774 121 G HN 0.269 nan 8.290 nan 0.000 0.562 122 V N 1.594 121.484 119.914 -0.040 0.000 2.332 122 V HA -0.155 3.987 4.120 0.036 0.000 0.248 122 V C 3.308 179.456 176.094 0.089 0.000 1.055 122 V CA 2.101 64.418 62.300 0.029 0.000 1.038 122 V CB -0.989 30.820 31.823 -0.023 0.000 0.651 122 V HN 0.509 nan 8.190 nan 0.000 0.450 123 A N -0.183 122.662 122.820 0.042 0.000 1.969 123 A HA 0.007 4.348 4.320 0.036 0.000 0.218 123 A C 2.388 180.036 177.584 0.106 0.000 1.169 123 A CA 1.847 53.922 52.037 0.063 0.000 0.635 123 A CB -0.587 18.425 19.000 0.020 0.000 0.810 123 A HN 0.560 nan 8.150 nan 0.000 0.445 124 A N -1.465 121.399 122.820 0.072 0.000 1.897 124 A HA -0.010 4.332 4.320 0.036 0.000 0.215 124 A C 2.099 179.812 177.584 0.216 0.000 1.181 124 A CA 1.472 53.553 52.037 0.073 0.000 0.620 124 A CB -0.820 18.161 19.000 -0.032 0.000 0.821 124 A HN 0.628 nan 8.150 nan 0.000 0.443 125 Y N 0.517 120.854 120.300 0.062 0.000 2.081 125 Y HA -0.269 4.305 4.550 0.039 0.000 0.280 125 Y C 2.543 178.525 175.900 0.136 0.000 1.163 125 Y CA 2.353 60.503 58.100 0.084 0.000 1.135 125 Y CB -0.488 37.990 38.460 0.030 0.000 0.970 125 Y HN 0.283 nan 8.280 nan 0.000 0.498 126 R N -0.977 119.570 120.500 0.079 0.000 2.096 126 R HA -0.284 4.078 4.340 0.036 0.000 0.240 126 R C 2.259 178.595 176.300 0.059 0.000 1.139 126 R CA 2.129 58.233 56.100 0.007 0.000 0.952 126 R CB -1.061 29.284 30.300 0.075 0.000 0.854 126 R HN 0.629 nan 8.270 nan 0.000 0.436 127 W N 1.039 122.323 121.300 -0.028 0.000 2.338 127 W HA -0.212 4.469 4.660 0.034 0.000 0.304 127 W C 1.626 178.173 176.519 0.046 0.000 1.212 127 W CA 1.511 58.861 57.345 0.009 0.000 1.264 127 W CB -0.310 29.155 29.460 0.009 0.000 1.142 127 W HN 0.072 nan 8.180 nan 0.000 0.512 128 L N 0.133 121.562 121.223 0.343 0.000 1.989 128 L HA -0.280 4.082 4.340 0.036 0.000 0.211 128 L C 2.571 179.506 176.870 0.108 0.000 1.071 128 L CA 1.669 56.656 54.840 0.245 0.000 0.749 128 L CB -1.247 40.919 42.059 0.179 0.000 0.890 128 L HN -0.003 nan 8.230 nan 0.000 0.431 129 L N -0.492 120.682 121.223 -0.082 0.000 2.129 129 L HA -0.261 4.101 4.340 0.036 0.000 0.212 129 L C 1.890 178.703 176.870 -0.095 0.000 1.087 129 L CA 1.009 55.786 54.840 -0.104 0.000 0.757 129 L CB -0.628 41.303 42.059 -0.214 0.000 0.896 129 L HN 0.304 nan 8.230 nan 0.000 0.434 130 D N -1.095 119.224 120.400 -0.135 0.000 2.289 130 D HA -0.096 4.565 4.640 0.036 0.000 0.207 130 D C 2.138 178.294 176.300 -0.239 0.000 0.966 130 D CA 0.563 54.461 54.000 -0.170 0.000 0.868 130 D CB 0.011 40.714 40.800 -0.161 0.000 0.943 130 D HN 0.240 nan 8.370 nan 0.000 0.514 131 Q N -0.168 119.453 119.800 -0.299 0.000 2.482 131 Q HA 0.143 4.504 4.340 0.036 0.000 0.209 131 Q C 1.056 176.892 176.000 -0.273 0.000 0.961 131 Q CA 0.502 56.109 55.803 -0.327 0.000 0.945 131 Q CB 0.227 28.775 28.738 -0.317 0.000 1.012 131 Q HN 0.292 nan 8.270 nan 0.000 0.515 132 G N 1.203 109.887 108.800 -0.192 0.000 2.225 132 G HA2 -0.270 3.711 3.960 0.036 0.000 0.264 132 G HA3 -0.270 3.711 3.960 0.036 0.000 0.264 132 G C -0.382 174.366 174.900 -0.254 0.000 1.060 132 G CA -0.229 44.754 45.100 -0.195 0.000 0.833 132 G HN 0.259 nan 8.290 nan 0.000 0.498 133 F N 0.483 120.395 119.950 -0.062 0.000 2.427 133 F HA 0.433 4.982 4.527 0.037 0.000 0.352 133 F C 1.199 176.976 175.800 -0.038 0.000 1.100 133 F CA -0.044 57.955 58.000 -0.000 0.000 1.191 133 F CB 0.981 40.016 39.000 0.059 0.000 1.128 133 F HN -0.062 nan 8.300 nan 0.000 0.533 134 K N 5.775 126.235 120.400 0.099 0.000 2.201 134 K HA 0.188 4.530 4.320 0.036 0.000 0.278 134 K C -1.707 174.877 176.600 -0.026 0.000 1.027 134 K CA -1.575 54.661 56.287 -0.085 0.000 0.909 134 K CB 1.129 33.423 32.500 -0.343 0.000 1.062 134 K HN 0.229 nan 8.250 nan 0.000 0.465 135 P HA -0.315 nan 4.420 nan 0.000 0.218 135 P C 1.009 178.417 177.300 0.180 0.000 1.152 135 P CA 1.525 64.709 63.100 0.139 0.000 0.857 135 P CB 0.131 31.909 31.700 0.130 0.000 0.787 136 Q N -0.794 119.042 119.800 0.060 0.000 2.369 136 Q HA -0.171 4.191 4.340 0.036 0.000 0.206 136 Q C 1.027 177.188 176.000 0.269 0.000 0.963 136 Q CA 1.417 57.298 55.803 0.131 0.000 0.894 136 Q CB -1.229 27.512 28.738 0.006 0.000 0.965 136 Q HN 0.515 nan 8.270 nan 0.000 0.475 137 H N -0.089 119.059 119.070 0.130 0.000 2.524 137 H HA 0.374 4.951 4.556 0.035 0.000 0.280 137 H C -0.100 175.314 175.328 0.145 0.000 1.018 137 H CA -0.560 55.443 56.048 -0.076 0.000 1.165 137 H CB 0.450 30.163 29.762 -0.082 0.000 1.411 137 H HN 0.056 nan 8.280 nan 0.000 0.569 138 L N 0.166 121.721 121.223 0.553 0.000 2.342 138 L HA 0.433 4.795 4.340 0.036 0.000 0.271 138 L C -0.030 177.224 176.870 0.640 0.000 1.008 138 L CA -0.696 54.479 54.840 0.559 0.000 0.818 138 L CB 2.186 44.510 42.059 0.442 0.000 1.296 138 L HN -0.040 nan 8.230 nan 0.000 0.427 139 S N 1.945 117.960 115.700 0.525 0.000 2.570 139 S HA 0.760 5.251 4.470 0.036 0.000 0.286 139 S C -1.196 173.506 174.600 0.170 0.000 1.099 139 S CA -0.552 57.799 58.200 0.252 0.000 0.913 139 S CB 1.781 65.035 63.200 0.090 0.000 1.085 139 S HN 0.493 nan 8.310 nan 0.000 0.480 140 I N 2.420 123.021 120.570 0.053 0.000 2.533 140 I HA 0.807 4.998 4.170 0.036 0.000 0.290 140 I C -0.795 175.286 176.117 -0.061 0.000 1.056 140 I CA 0.128 61.418 61.300 -0.016 0.000 1.057 140 I CB 1.894 39.835 38.000 -0.098 0.000 1.240 140 I HN 0.571 nan 8.210 nan 0.000 0.423 141 S N 4.160 119.799 115.700 -0.101 0.000 2.607 141 S HA 0.992 5.483 4.470 0.036 0.000 0.273 141 S C -0.867 173.422 174.600 -0.518 0.000 1.148 141 S CA 0.015 58.127 58.200 -0.148 0.000 0.833 141 S CB 1.839 65.075 63.200 0.061 0.000 1.130 141 S HN 1.311 nan 8.310 nan 0.000 0.470 142 G N 1.799 110.284 108.800 -0.526 0.000 2.556 142 G HA2 0.447 4.429 3.960 0.036 0.000 0.294 142 G HA3 0.447 4.429 3.960 0.036 0.000 0.294 142 G C -2.405 172.295 174.900 -0.333 0.000 1.516 142 G CA -0.607 44.064 45.100 -0.715 0.000 0.824 142 G HN 0.797 nan 8.290 nan 0.000 0.535 143 D N 0.305 120.583 120.400 -0.203 0.000 2.278 143 D HA 0.679 5.341 4.640 0.036 0.000 0.245 143 D C 0.694 176.975 176.300 -0.031 0.000 1.052 143 D CA 0.202 54.151 54.000 -0.085 0.000 0.834 143 D CB 1.911 42.707 40.800 -0.007 0.000 1.194 143 D HN 0.906 nan 8.370 nan 0.000 0.481 144 S N 1.695 117.407 115.700 0.021 0.000 4.118 144 S HA -0.369 4.123 4.470 0.036 0.000 0.624 144 S C 1.731 176.400 174.600 0.115 0.000 1.929 144 S CA 2.019 60.330 58.200 0.185 0.000 4.219 144 S CB -1.651 61.733 63.200 0.308 0.000 0.206 144 S HN 1.173 nan 8.310 nan 0.000 0.525 145 A N 0.976 123.831 122.820 0.058 0.000 1.917 145 A HA 0.079 4.421 4.320 0.036 0.000 0.219 145 A C 2.511 179.797 177.584 -0.496 0.000 1.182 145 A CA 2.743 54.581 52.037 -0.333 0.000 0.633 145 A CB -1.608 16.954 19.000 -0.730 0.000 0.819 145 A HN 1.751 nan 8.150 nan 0.000 0.448 146 G N -1.212 107.378 108.800 -0.350 0.000 2.484 146 G HA2 0.149 4.130 3.960 0.036 0.000 0.218 146 G HA3 0.149 4.130 3.960 0.036 0.000 0.218 146 G C 1.356 176.073 174.900 -0.305 0.000 1.130 146 G CA 1.111 45.985 45.100 -0.376 0.000 0.784 146 G HN 0.704 nan 8.290 nan 0.000 0.543 147 G N 0.679 109.359 108.800 -0.202 0.000 2.421 147 G HA2 0.135 4.117 3.960 0.036 0.000 0.217 147 G HA3 0.135 4.117 3.960 0.036 0.000 0.217 147 G C 1.661 176.496 174.900 -0.110 0.000 1.143 147 G CA 1.185 46.193 45.100 -0.153 0.000 0.784 147 G HN 0.476 nan 8.290 nan 0.000 0.541 148 G N 0.813 109.566 108.800 -0.077 0.000 2.394 148 G HA2 -0.119 3.862 3.960 0.036 0.000 0.214 148 G HA3 -0.119 3.862 3.960 0.036 0.000 0.214 148 G C 1.712 176.579 174.900 -0.056 0.000 1.176 148 G CA 0.459 45.531 45.100 -0.047 0.000 0.786 148 G HN 0.343 nan 8.290 nan 0.000 0.533 149 L N 0.494 121.666 121.223 -0.085 0.000 2.051 149 L HA -0.169 4.193 4.340 0.036 0.000 0.214 149 L C 3.024 179.790 176.870 -0.174 0.000 1.076 149 L CA 1.130 55.894 54.840 -0.126 0.000 0.758 149 L CB -0.369 41.522 42.059 -0.280 0.000 0.890 149 L HN 0.123 nan 8.230 nan 0.000 0.433 150 V N -0.190 119.603 119.914 -0.200 0.000 2.278 150 V HA -0.365 3.777 4.120 0.036 0.000 0.251 150 V C 2.427 178.426 176.094 -0.158 0.000 1.062 150 V CA 1.689 63.872 62.300 -0.196 0.000 1.038 150 V CB -0.369 31.339 31.823 -0.192 0.000 0.646 150 V HN 0.363 nan 8.190 nan 0.000 0.447 151 L N -0.769 120.385 121.223 -0.114 0.000 2.095 151 L HA 0.011 4.373 4.340 0.036 0.000 0.204 151 L C 2.666 179.495 176.870 -0.067 0.000 1.080 151 L CA 2.161 56.954 54.840 -0.078 0.000 0.759 151 L CB -1.653 40.379 42.059 -0.045 0.000 0.914 151 L HN 0.386 nan 8.230 nan 0.000 0.439 152 A N -0.375 122.411 122.820 -0.056 0.000 1.877 152 A HA -0.147 4.194 4.320 0.036 0.000 0.216 152 A C 2.404 179.879 177.584 -0.183 0.000 1.186 152 A CA 1.721 53.735 52.037 -0.037 0.000 0.620 152 A CB -0.772 18.237 19.000 0.015 0.000 0.822 152 A HN 0.198 nan 8.150 nan 0.000 0.443 153 V N 0.265 120.064 119.914 -0.191 0.000 2.332 153 V HA -0.274 3.868 4.120 0.036 0.000 0.248 153 V C 2.566 178.518 176.094 -0.237 0.000 1.055 153 V CA 1.945 64.109 62.300 -0.228 0.000 1.038 153 V CB -0.766 30.928 31.823 -0.215 0.000 0.651 153 V HN 0.551 nan 8.190 nan 0.000 0.450 154 L N -0.578 120.518 121.223 -0.212 0.000 1.961 154 L HA -0.164 4.198 4.340 0.036 0.000 0.210 154 L C 2.518 179.315 176.870 -0.121 0.000 1.072 154 L CA 1.623 56.349 54.840 -0.189 0.000 0.749 154 L CB -0.860 41.108 42.059 -0.152 0.000 0.889 154 L HN 0.192 nan 8.230 nan 0.000 0.432 155 V N -0.622 119.248 119.914 -0.073 0.000 2.250 155 V HA -0.392 3.750 4.120 0.036 0.000 0.253 155 V C 2.710 178.769 176.094 -0.058 0.000 1.065 155 V CA 2.279 64.582 62.300 0.004 0.000 1.039 155 V CB -0.919 30.981 31.823 0.128 0.000 0.647 155 V HN 0.493 nan 8.190 nan 0.000 0.446 156 S N -0.247 115.252 115.700 -0.335 0.000 2.359 156 S HA -0.253 4.239 4.470 0.036 0.000 0.223 156 S C 2.119 176.608 174.600 -0.186 0.000 1.039 156 S CA 1.910 59.787 58.200 -0.539 0.000 1.042 156 S CB -0.511 62.200 63.200 -0.815 0.000 0.915 156 S HN 0.683 nan 8.310 nan 0.000 0.439 157 A N 1.667 124.407 122.820 -0.134 0.000 1.933 157 A HA -0.094 4.247 4.320 0.036 0.000 0.218 157 A C 2.225 179.822 177.584 0.021 0.000 1.175 157 A CA 1.640 53.666 52.037 -0.017 0.000 0.628 157 A CB -0.700 18.302 19.000 0.004 0.000 0.814 157 A HN 0.618 nan 8.150 nan 0.000 0.444 158 R N -0.269 120.231 120.500 0.000 0.000 2.073 158 R HA -0.139 4.222 4.340 0.036 0.000 0.229 158 R C 1.100 177.428 176.300 0.047 0.000 1.120 158 R CA 1.651 57.769 56.100 0.031 0.000 0.967 158 R CB -0.397 29.917 30.300 0.024 0.000 0.862 158 R HN 0.407 nan 8.270 nan 0.000 0.436 159 D N 0.797 121.232 120.400 0.060 0.000 2.221 159 D HA -0.168 4.493 4.640 0.036 0.000 0.204 159 D C 1.363 177.703 176.300 0.066 0.000 0.982 159 D CA 1.200 55.252 54.000 0.086 0.000 0.857 159 D CB -0.058 40.838 40.800 0.160 0.000 0.934 159 D HN 0.452 nan 8.370 nan 0.000 0.475 160 Q N -0.974 118.856 119.800 0.050 0.000 2.360 160 Q HA 0.282 4.644 4.340 0.036 0.000 0.202 160 Q C 0.871 176.900 176.000 0.047 0.000 0.915 160 Q CA 0.391 56.222 55.803 0.047 0.000 0.943 160 Q CB 1.039 29.800 28.738 0.038 0.000 1.064 160 Q HN 0.287 nan 8.270 nan 0.000 0.511 161 G N 0.839 109.670 108.800 0.051 0.000 2.144 161 G HA2 -0.210 3.772 3.960 0.036 0.000 0.218 161 G HA3 -0.210 3.772 3.960 0.036 0.000 0.218 161 G C -0.080 174.857 174.900 0.063 0.000 0.988 161 G CA -0.426 44.703 45.100 0.049 0.000 0.659 161 G HN 0.196 nan 8.290 nan 0.000 0.522 162 L N 1.823 123.100 121.223 0.089 0.000 2.350 162 L HA 0.466 4.827 4.340 0.036 0.000 0.275 162 L C -1.308 175.656 176.870 0.157 0.000 1.099 162 L CA -2.028 52.895 54.840 0.138 0.000 0.808 162 L CB 0.851 43.043 42.059 0.221 0.000 1.149 162 L HN -0.008 nan 8.230 nan 0.000 0.442 163 P HA 0.132 nan 4.420 nan 0.000 0.275 163 P C -0.708 176.740 177.300 0.248 0.000 1.228 163 P CA -0.480 62.714 63.100 0.156 0.000 0.786 163 P CB 0.759 32.526 31.700 0.113 0.000 0.927 164 M N 3.661 123.353 119.600 0.154 0.000 2.245 164 M HA 0.205 4.707 4.480 0.036 0.000 0.344 164 M C -1.667 174.744 176.300 0.185 0.000 1.170 164 M CA -1.702 53.667 55.300 0.114 0.000 1.135 164 M CB -0.394 32.238 32.600 0.053 0.000 1.574 164 M HN 0.297 nan 8.290 nan 0.000 0.452 165 P HA 0.197 nan 4.420 nan 0.000 0.286 165 P C 0.023 177.426 177.300 0.171 0.000 1.293 165 P CA -0.162 63.084 63.100 0.244 0.000 0.770 165 P CB 0.343 32.173 31.700 0.217 0.000 1.206 166 A N -0.165 122.787 122.820 0.220 0.000 1.968 166 A HA 0.078 4.420 4.320 0.036 0.000 0.217 166 A C 1.113 178.706 177.584 0.014 0.000 1.169 166 A CA 1.677 53.801 52.037 0.145 0.000 0.638 166 A CB -0.838 18.316 19.000 0.256 0.000 0.812 166 A HN 0.744 nan 8.150 nan 0.000 0.446 167 S N -3.463 112.233 115.700 -0.007 0.000 2.672 167 S HA 0.764 5.256 4.470 0.036 0.000 0.271 167 S C -0.811 173.806 174.600 0.027 0.000 1.171 167 S CA -0.174 58.030 58.200 0.007 0.000 0.817 167 S CB 1.237 64.402 63.200 -0.058 0.000 1.150 167 S HN 1.609 nan 8.310 nan 0.000 0.478 168 A N 0.380 123.239 122.820 0.063 0.000 2.465 168 A HA 0.685 5.026 4.320 0.036 0.000 0.292 168 A C -1.759 175.793 177.584 -0.053 0.000 1.041 168 A CA -0.572 51.454 52.037 -0.018 0.000 0.718 168 A CB 0.719 19.686 19.000 -0.055 0.000 1.266 168 A HN 0.721 nan 8.150 nan 0.000 0.403 169 I N 3.732 124.243 120.570 -0.098 0.000 2.503 169 I HA 0.333 4.525 4.170 0.036 0.000 0.277 169 I C -2.376 173.630 176.117 -0.184 0.000 1.078 169 I CA -2.833 58.357 61.300 -0.184 0.000 1.184 169 I CB 0.997 38.889 38.000 -0.180 0.000 1.353 169 I HN 0.292 nan 8.210 nan 0.000 0.490 170 P HA 0.320 nan 4.420 nan 0.000 0.282 170 P C -0.343 176.859 177.300 -0.164 0.000 1.262 170 P CA -0.028 62.978 63.100 -0.157 0.000 0.773 170 P CB 1.143 32.778 31.700 -0.108 0.000 0.879 171 I N 1.791 122.242 120.570 -0.198 0.000 2.354 171 I HA 0.097 4.288 4.170 0.036 0.000 0.292 171 I C 0.642 176.661 176.117 -0.163 0.000 0.989 171 I CA -0.717 60.425 61.300 -0.263 0.000 1.188 171 I CB 0.904 38.568 38.000 -0.560 0.000 1.342 171 I HN 0.317 nan 8.210 nan 0.000 0.457 172 S N 4.621 120.296 115.700 -0.042 0.000 3.427 172 S HA -0.109 4.382 4.470 0.036 0.000 0.373 172 S C -2.111 172.566 174.600 0.129 0.000 0.973 172 S CA -0.251 57.992 58.200 0.072 0.000 1.218 172 S CB -1.749 61.447 63.200 -0.006 0.000 0.912 172 S HN 0.552 nan 8.310 nan 0.000 0.483 173 P HA 0.039 nan 4.420 nan 0.000 0.265 173 P C -0.195 177.250 177.300 0.241 0.000 1.187 173 P CA 0.143 63.306 63.100 0.105 0.000 0.766 173 P CB 0.374 32.104 31.700 0.049 0.000 0.820 174 W N 4.613 125.930 121.300 0.029 0.000 2.298 174 W HA 0.547 5.226 4.660 0.031 0.000 0.327 174 W C -0.675 175.894 176.519 0.084 0.000 0.988 174 W CA -1.142 56.246 57.345 0.071 0.000 1.448 174 W CB 0.173 29.679 29.460 0.077 0.000 1.243 174 W HN 0.460 nan 8.180 nan 0.000 0.388 175 A N 4.368 127.268 122.820 0.134 0.000 2.631 175 A HA 0.287 4.628 4.320 0.036 0.000 0.294 175 A C -0.638 176.913 177.584 -0.056 0.000 1.156 175 A CA -0.082 51.937 52.037 -0.029 0.000 0.963 175 A CB -0.039 18.954 19.000 -0.013 0.000 1.202 175 A HN 0.335 nan 8.150 nan 0.000 0.523 176 D N -0.095 120.296 120.400 -0.016 0.000 2.351 176 D HA 0.157 4.818 4.640 0.036 0.000 0.235 176 D C 0.684 177.103 176.300 0.199 0.000 1.331 176 D CA -0.316 53.762 54.000 0.129 0.000 0.959 176 D CB 0.521 41.449 40.800 0.213 0.000 1.432 176 D HN 0.002 nan 8.370 nan 0.000 0.544 177 M N 1.137 120.743 119.600 0.009 0.000 2.629 177 M HA -0.051 4.450 4.480 0.036 0.000 0.257 177 M C 1.835 178.265 176.300 0.217 0.000 1.071 177 M CA 0.932 56.278 55.300 0.077 0.000 1.077 177 M CB -1.355 31.190 32.600 -0.093 0.000 1.423 177 M HN 0.483 nan 8.290 nan 0.000 0.508 178 T N -3.682 110.987 114.554 0.192 0.000 3.043 178 T HA -0.026 4.346 4.350 0.036 0.000 0.263 178 T C 1.087 175.793 174.700 0.010 0.000 1.094 178 T CA 0.317 62.477 62.100 0.099 0.000 1.127 178 T CB -0.648 68.280 68.868 0.100 0.000 0.905 178 T HN 0.451 nan 8.240 nan 0.000 0.490 179 C N 2.507 121.795 119.300 -0.020 0.000 4.056 179 C HA -0.117 4.364 4.460 0.036 0.000 0.302 179 C C 1.521 176.042 174.990 -0.781 0.000 1.356 179 C CA 0.770 59.441 59.018 -0.579 0.000 2.074 179 C CB -3.118 24.312 27.740 -0.516 0.000 1.328 179 C HN 0.894 nan 8.230 nan 0.000 0.684 180 T N -4.121 110.234 114.554 -0.332 0.000 3.003 180 T HA 0.120 4.492 4.350 0.036 0.000 0.261 180 T C 0.268 174.999 174.700 0.051 0.000 1.003 180 T CA 0.057 62.083 62.100 -0.124 0.000 0.917 180 T CB 0.051 68.918 68.868 -0.002 0.000 1.084 180 T HN 0.712 nan 8.240 nan 0.000 0.522 181 N N 2.052 120.897 118.700 0.242 0.000 2.381 181 N HA 0.045 4.806 4.740 0.036 0.000 0.241 181 N C 0.395 176.145 175.510 0.401 0.000 1.279 181 N CA -0.319 52.967 53.050 0.395 0.000 0.896 181 N CB 0.509 39.305 38.487 0.516 0.000 1.118 181 N HN 0.035 nan 8.380 nan 0.000 0.438 182 D N 0.116 120.649 120.400 0.222 0.000 2.117 182 D HA -0.148 4.514 4.640 0.036 0.000 0.197 182 D C 1.876 178.261 176.300 0.141 0.000 0.987 182 D CA 1.375 55.466 54.000 0.152 0.000 0.829 182 D CB -0.370 40.483 40.800 0.088 0.000 0.961 182 D HN 0.557 nan 8.370 nan 0.000 0.460 183 S N -0.310 115.435 115.700 0.076 0.000 2.469 183 S HA -0.131 4.360 4.470 0.036 0.000 0.238 183 S C 1.970 176.512 174.600 -0.096 0.000 0.998 183 S CA 0.339 58.511 58.200 -0.047 0.000 0.957 183 S CB -0.821 62.305 63.200 -0.124 0.000 0.764 183 S HN 0.165 nan 8.310 nan 0.000 0.514 184 F N 1.858 121.814 119.950 0.010 0.000 2.171 184 F HA 0.055 4.604 4.527 0.038 0.000 0.300 184 F C 2.595 178.392 175.800 -0.006 0.000 1.090 184 F CA 1.286 59.282 58.000 -0.006 0.000 1.293 184 F CB -0.143 38.856 39.000 -0.001 0.000 1.013 184 F HN 0.184 nan 8.300 nan 0.000 0.486 185 K N -0.547 119.958 120.400 0.175 0.000 2.108 185 K HA -0.035 4.306 4.320 0.036 0.000 0.204 185 K C 2.234 178.864 176.600 0.050 0.000 1.036 185 K CA 1.396 57.740 56.287 0.095 0.000 0.965 185 K CB -0.506 32.046 32.500 0.086 0.000 0.804 185 K HN 0.208 nan 8.250 nan 0.000 0.454 186 T N 0.294 114.873 114.554 0.041 0.000 2.652 186 T HA -0.123 4.249 4.350 0.036 0.000 0.267 186 T C 1.688 176.388 174.700 -0.000 0.000 1.039 186 T CA 0.916 63.027 62.100 0.018 0.000 1.153 186 T CB -0.207 68.671 68.868 0.017 0.000 0.863 186 T HN -0.012 nan 8.240 nan 0.000 0.428 187 R N 1.475 121.965 120.500 -0.018 0.000 2.325 187 R HA 0.457 4.818 4.340 0.036 0.000 0.214 187 R C 2.085 178.364 176.300 -0.036 0.000 0.961 187 R CA 0.583 56.661 56.100 -0.035 0.000 1.086 187 R CB -0.640 29.625 30.300 -0.059 0.000 1.037 187 R HN 0.619 nan 8.270 nan 0.000 0.493 188 A N 0.376 123.186 122.820 -0.018 0.000 2.132 188 A HA -0.031 4.310 4.320 0.036 0.000 0.213 188 A C 1.883 179.461 177.584 -0.010 0.000 1.154 188 A CA 0.434 52.463 52.037 -0.012 0.000 0.753 188 A CB 0.086 19.094 19.000 0.014 0.000 0.826 188 A HN 0.222 nan 8.150 nan 0.000 0.469 189 E N -0.380 119.815 120.200 -0.009 0.000 2.299 189 E HA 0.116 4.488 4.350 0.036 0.000 0.193 189 E C 1.744 178.335 176.600 -0.015 0.000 0.998 189 E CA 0.683 57.078 56.400 -0.009 0.000 0.851 189 E CB -0.024 29.672 29.700 -0.007 0.000 0.795 189 E HN 0.553 nan 8.360 nan 0.000 0.492 190 A N 0.247 123.057 122.820 -0.018 0.000 2.195 190 A HA 0.018 4.360 4.320 0.036 0.000 0.210 190 A C 0.511 178.084 177.584 -0.018 0.000 1.165 190 A CA -0.059 51.966 52.037 -0.021 0.000 0.806 190 A CB 0.279 19.264 19.000 -0.025 0.000 0.847 190 A HN 0.055 nan 8.150 nan 0.000 0.482 191 D N 0.858 121.247 120.400 -0.018 0.000 2.339 191 D HA 0.257 4.919 4.640 0.036 0.000 0.256 191 D C -1.773 174.522 176.300 -0.009 0.000 1.214 191 D CA -1.696 52.298 54.000 -0.010 0.000 0.877 191 D CB 1.264 42.047 40.800 -0.028 0.000 1.111 191 D HN 0.078 nan 8.370 nan 0.000 0.478 192 P HA 0.013 nan 4.420 nan 0.000 0.244 192 P C 0.098 177.397 177.300 -0.001 0.000 1.211 192 P CA 0.501 63.595 63.100 -0.009 0.000 0.760 192 P CB 0.155 31.842 31.700 -0.022 0.000 0.961 198 G N 0.109 108.896 108.800 -0.023 0.000 2.422 198 G HA2 -0.102 3.880 3.960 0.036 0.000 0.218 198 G HA3 -0.102 3.880 3.960 0.036 0.000 0.218 198 G C 1.683 176.557 174.900 -0.043 0.000 1.146 198 G CA 1.340 46.425 45.100 -0.025 0.000 0.769 198 G HN 0.821 nan 8.290 nan 0.000 0.547 199 I N 0.431 120.943 120.570 -0.097 0.000 2.676 199 I HA -0.042 4.150 4.170 0.036 0.000 0.259 199 I C 2.028 178.094 176.117 -0.085 0.000 1.194 199 I CA 0.656 61.831 61.300 -0.208 0.000 1.473 199 I CB -0.011 37.772 38.000 -0.362 0.000 1.096 199 I HN 0.039 nan 8.210 nan 0.000 0.443 200 N N 0.950 119.639 118.700 -0.018 0.000 2.270 200 N HA -0.194 4.568 4.740 0.036 0.000 0.181 200 N C 1.755 177.320 175.510 0.093 0.000 1.016 200 N CA 0.861 53.941 53.050 0.051 0.000 0.870 200 N CB -0.079 38.413 38.487 0.008 0.000 0.979 200 N HN 0.336 nan 8.380 nan 0.000 0.431 201 K N 0.935 121.374 120.400 0.066 0.000 2.211 201 K HA 0.088 4.430 4.320 0.036 0.000 0.203 201 K C 1.887 178.569 176.600 0.138 0.000 1.050 201 K CA 0.773 57.109 56.287 0.082 0.000 0.945 201 K CB 0.064 32.596 32.500 0.053 0.000 0.732 201 K HN 0.028 nan 8.250 nan 0.000 0.451 202 M N -0.540 119.166 119.600 0.177 0.000 2.349 202 M HA 0.064 4.566 4.480 0.036 0.000 0.266 202 M C 2.042 178.612 176.300 0.451 0.000 1.076 202 M CA 1.086 56.562 55.300 0.293 0.000 1.126 202 M CB 0.063 32.837 32.600 0.289 0.000 1.392 202 M HN 0.275 nan 8.290 nan 0.000 0.440 203 A N 0.438 123.558 122.820 0.499 0.000 1.902 203 A HA -0.064 4.278 4.320 0.036 0.000 0.217 203 A C 2.339 180.062 177.584 0.231 0.000 1.181 203 A CA 1.874 54.165 52.037 0.424 0.000 0.623 203 A CB -0.942 18.302 19.000 0.407 0.000 0.818 203 A HN 0.469 nan 8.150 nan 0.000 0.443 204 A N -0.291 122.636 122.820 0.178 0.000 1.933 204 A HA -0.166 4.176 4.320 0.036 0.000 0.218 204 A C 2.274 179.927 177.584 0.115 0.000 1.175 204 A CA 1.561 53.664 52.037 0.109 0.000 0.628 204 A CB -0.416 18.635 19.000 0.084 0.000 0.814 204 A HN 0.557 nan 8.150 nan 0.000 0.444 205 R N -2.538 118.061 120.500 0.165 0.000 2.093 205 R HA -0.050 4.312 4.340 0.036 0.000 0.224 205 R C 2.163 178.599 176.300 0.226 0.000 1.101 205 R CA 1.321 57.523 56.100 0.170 0.000 0.979 205 R CB -0.448 29.959 30.300 0.179 0.000 0.877 205 R HN 0.627 nan 8.270 nan 0.000 0.441 206 Y N 1.726 122.085 120.300 0.100 0.000 2.133 206 Y HA -0.140 4.431 4.550 0.036 0.000 0.287 206 Y C 1.933 177.835 175.900 0.003 0.000 1.134 206 Y CA 1.293 59.415 58.100 0.036 0.000 1.133 206 Y CB -0.393 38.023 38.460 -0.073 0.000 0.987 206 Y HN -0.073 nan 8.280 nan 0.000 0.502 207 L N -0.168 121.029 121.223 -0.044 0.000 2.005 207 L HA -0.208 4.154 4.340 0.036 0.000 0.207 207 L C 0.975 177.796 176.870 -0.081 0.000 1.072 207 L CA 1.561 56.283 54.840 -0.196 0.000 0.744 207 L CB -0.715 41.261 42.059 -0.138 0.000 0.895 207 L HN 0.336 nan 8.230 nan 0.000 0.433 208 N N -0.006 118.685 118.700 -0.015 0.000 2.727 208 N HA -0.192 4.569 4.740 0.036 0.000 0.251 208 N C 0.600 176.106 175.510 -0.007 0.000 1.040 208 N CA 0.927 53.978 53.050 0.002 0.000 0.712 208 N CB -1.105 37.385 38.487 0.006 0.000 0.912 208 N HN 0.593 nan 8.380 nan 0.000 0.545 209 G N -2.093 106.700 108.800 -0.012 0.000 2.184 209 G HA2 -0.089 3.893 3.960 0.036 0.000 0.264 209 G HA3 -0.089 3.893 3.960 0.036 0.000 0.264 209 G C 0.469 175.357 174.900 -0.021 0.000 0.975 209 G CA 0.898 45.989 45.100 -0.015 0.000 0.642 209 G HN 1.491 nan 8.290 nan 0.000 0.536 210 A N -0.058 122.743 122.820 -0.032 0.000 2.366 210 A HA 0.508 4.849 4.320 0.036 0.000 0.249 210 A C 0.580 178.118 177.584 -0.078 0.000 1.084 210 A CA 0.460 52.483 52.037 -0.023 0.000 0.794 210 A CB 0.263 19.284 19.000 0.035 0.000 1.034 210 A HN 0.471 nan 8.150 nan 0.000 0.491 211 D N 1.225 121.602 120.400 -0.039 0.000 2.570 211 D HA 0.137 4.799 4.640 0.036 0.000 0.243 211 D C 1.183 177.400 176.300 -0.138 0.000 1.171 211 D CA 1.050 55.008 54.000 -0.070 0.000 0.879 211 D CB 0.636 41.417 40.800 -0.033 0.000 1.143 211 D HN 0.530 nan 8.370 nan 0.000 0.511 212 A N 4.765 127.501 122.820 -0.139 0.000 2.206 212 A HA -0.075 4.266 4.320 0.036 0.000 0.211 212 A C 1.521 179.030 177.584 -0.125 0.000 1.158 212 A CA 0.677 52.628 52.037 -0.144 0.000 0.761 212 A CB 0.076 19.029 19.000 -0.078 0.000 0.801 212 A HN 0.550 nan 8.150 nan 0.000 0.473 213 K N 0.005 120.286 120.400 -0.199 0.000 2.498 213 K HA 0.068 4.410 4.320 0.036 0.000 0.207 213 K C -0.111 176.410 176.600 -0.133 0.000 1.033 213 K CA -0.331 55.750 56.287 -0.342 0.000 1.138 213 K CB 0.132 32.214 32.500 -0.697 0.000 0.860 213 K HN 0.512 nan 8.250 nan 0.000 0.490 214 H N 2.460 121.423 119.070 -0.178 0.000 2.819 214 H HA 0.062 4.639 4.556 0.035 0.000 0.303 214 H C -1.869 173.415 175.328 -0.073 0.000 1.058 214 H CA -1.870 54.089 56.048 -0.150 0.000 1.471 214 H CB 1.385 31.043 29.762 -0.172 0.000 1.480 214 H HN -0.080 nan 8.280 nan 0.000 0.517 215 P HA -0.214 nan 4.420 nan 0.000 0.216 215 P C 1.032 178.571 177.300 0.398 0.000 1.154 215 P CA 1.687 64.878 63.100 0.152 0.000 0.865 215 P CB -0.158 31.509 31.700 -0.055 0.000 0.789 216 Y N -1.367 119.219 120.300 0.477 0.000 2.516 216 Y HA 0.086 4.657 4.550 0.034 0.000 0.291 216 Y C 2.463 178.460 175.900 0.163 0.000 1.131 216 Y CA -0.015 58.262 58.100 0.294 0.000 1.281 216 Y CB -0.292 38.369 38.460 0.334 0.000 1.013 216 Y HN -0.027 nan 8.280 nan 0.000 0.554 217 A N -0.608 122.266 122.820 0.091 0.000 1.924 217 A HA 0.054 4.395 4.320 0.036 0.000 0.211 217 A C 1.109 178.614 177.584 -0.131 0.000 1.198 217 A CA 0.515 52.377 52.037 -0.292 0.000 0.657 217 A CB -0.114 18.337 19.000 -0.915 0.000 0.852 217 A HN 0.109 nan 8.150 nan 0.000 0.454 218 S N 0.714 116.418 115.700 0.007 0.000 2.399 218 S HA 0.402 4.893 4.470 0.036 0.000 0.215 218 S C -2.464 172.216 174.600 0.134 0.000 1.456 218 S CA -0.911 57.336 58.200 0.079 0.000 1.199 218 S CB 1.356 64.735 63.200 0.297 0.000 1.063 218 S HN 0.219 nan 8.310 nan 0.000 0.476 219 P HA 0.020 nan 4.420 nan 0.000 0.234 219 P C 0.832 178.104 177.300 -0.047 0.000 1.167 219 P CA 0.601 63.730 63.100 0.050 0.000 0.763 219 P CB 0.070 31.794 31.700 0.040 0.000 0.835 220 N N -0.863 117.729 118.700 -0.181 0.000 2.520 220 N HA -0.057 4.704 4.740 0.036 0.000 0.185 220 N C 0.475 175.687 175.510 -0.497 0.000 1.068 220 N CA 0.826 53.668 53.050 -0.347 0.000 0.911 220 N CB -0.647 37.556 38.487 -0.472 0.000 0.961 220 N HN 0.274 nan 8.380 nan 0.000 0.446 221 F N -0.703 119.259 119.950 0.019 0.000 2.668 221 F HA 0.474 5.027 4.527 0.043 0.000 0.301 221 F C 0.812 176.612 175.800 -0.000 0.000 1.106 221 F CA -0.661 57.342 58.000 0.005 0.000 1.289 221 F CB 0.181 39.174 39.000 -0.012 0.000 1.006 221 F HN -0.148 nan 8.300 nan 0.000 0.535 222 A N 0.606 123.509 122.820 0.137 0.000 2.282 222 A HA 0.281 4.623 4.320 0.036 0.000 0.319 222 A C -0.032 177.598 177.584 0.077 0.000 1.121 222 A CA -0.673 51.431 52.037 0.112 0.000 0.836 222 A CB 0.346 19.430 19.000 0.141 0.000 1.146 222 A HN 0.361 nan 8.150 nan 0.000 0.494 223 N N 1.668 120.408 118.700 0.067 0.000 2.431 223 N HA 0.146 4.907 4.740 0.036 0.000 0.265 223 N C -0.008 175.536 175.510 0.058 0.000 1.184 223 N CA -0.245 52.837 53.050 0.054 0.000 0.943 223 N CB 0.255 38.769 38.487 0.044 0.000 1.080 223 N HN 0.604 nan 8.380 nan 0.000 0.477 224 L N 2.176 123.424 121.223 0.041 0.000 2.607 224 L HA 0.150 4.512 4.340 0.036 0.000 0.228 224 L C 1.035 177.921 176.870 0.026 0.000 1.123 224 L CA -0.120 54.739 54.840 0.031 0.000 0.890 224 L CB -0.166 41.905 42.059 0.020 0.000 1.103 224 L HN 0.479 nan 8.230 nan 0.000 0.468 225 K N 1.472 121.890 120.400 0.029 0.000 2.453 225 K HA 0.118 4.460 4.320 0.036 0.000 0.280 225 K C 0.998 177.614 176.600 0.027 0.000 1.045 225 K CA 1.108 57.411 56.287 0.027 0.000 1.059 225 K CB 0.506 33.022 32.500 0.027 0.000 0.901 225 K HN 0.332 nan 8.250 nan 0.000 0.475 226 G N 3.200 112.015 108.800 0.025 0.000 2.238 226 G HA2 -0.221 3.761 3.960 0.036 0.000 0.217 226 G HA3 -0.221 3.761 3.960 0.036 0.000 0.217 226 G C 0.326 175.240 174.900 0.023 0.000 0.996 226 G CA -0.170 44.945 45.100 0.026 0.000 0.632 226 G HN 0.492 nan 8.290 nan 0.000 0.503 227 L N 2.751 123.984 121.223 0.016 0.000 2.483 227 L HA 0.281 4.642 4.340 0.036 0.000 0.275 227 L C -0.909 175.970 176.870 0.015 0.000 1.220 227 L CA -0.884 53.959 54.840 0.005 0.000 0.833 227 L CB 0.004 42.060 42.059 -0.005 0.000 1.102 227 L HN 0.179 nan 8.230 nan 0.000 0.490 228 P HA 0.331 nan 4.420 nan 0.000 0.281 228 P C -2.690 174.639 177.300 0.049 0.000 1.281 228 P CA -2.103 61.016 63.100 0.033 0.000 0.811 228 P CB -0.147 31.573 31.700 0.034 0.000 1.154 229 P HA 0.061 nan 4.420 nan 0.000 0.262 229 P C -0.636 176.790 177.300 0.209 0.000 1.182 229 P CA 0.600 63.788 63.100 0.146 0.000 0.761 229 P CB 0.045 31.835 31.700 0.151 0.000 0.795 230 L N 4.402 125.703 121.223 0.131 0.000 2.295 230 L HA 0.437 4.799 4.340 0.036 0.000 0.285 230 L C -0.082 176.624 176.870 -0.272 0.000 1.035 230 L CA -0.113 54.709 54.840 -0.031 0.000 0.806 230 L CB 0.968 43.001 42.059 -0.044 0.000 1.214 230 L HN 0.320 nan 8.230 nan 0.000 0.426 231 L N 5.302 126.152 121.223 -0.623 0.000 2.333 231 L HA 0.629 4.990 4.340 0.036 0.000 0.280 231 L C -1.195 175.421 176.870 -0.423 0.000 1.004 231 L CA -0.421 53.920 54.840 -0.832 0.000 0.820 231 L CB 1.396 42.532 42.059 -1.538 0.000 1.247 231 L HN 0.548 nan 8.230 nan 0.000 0.416 232 I N 4.102 124.548 120.570 -0.206 0.000 2.439 232 I HA 0.299 4.490 4.170 0.036 0.000 0.283 232 I C -0.890 175.321 176.117 0.156 0.000 1.023 232 I CA -0.655 60.608 61.300 -0.061 0.000 1.100 232 I CB 1.443 39.437 38.000 -0.010 0.000 1.238 232 I HN 0.505 nan 8.210 nan 0.000 0.445 233 H N 4.753 123.857 119.070 0.057 0.000 2.502 233 H HA 0.742 5.313 4.556 0.024 0.000 0.327 233 H C -0.587 174.904 175.328 0.271 0.000 1.099 233 H CA -0.608 55.571 56.048 0.218 0.000 1.323 233 H CB 2.128 31.938 29.762 0.080 0.000 1.450 233 H HN 0.320 nan 8.280 nan 0.000 0.502 234 V N 1.802 122.065 119.914 0.582 0.000 3.225 234 V HA 0.631 4.772 4.120 0.036 0.000 0.293 234 V C -0.500 175.834 176.094 0.399 0.000 1.405 234 V CA -0.465 62.120 62.300 0.475 0.000 1.038 234 V CB 2.523 34.498 31.823 0.253 0.000 1.123 234 V HN 0.919 nan 8.190 nan 0.000 0.447 235 G N 2.187 111.145 108.800 0.263 0.000 2.371 235 G HA2 0.484 4.465 3.960 0.036 0.000 0.326 235 G HA3 0.484 4.465 3.960 0.036 0.000 0.326 235 G C 0.292 175.191 174.900 -0.001 0.000 1.127 235 G CA -0.202 44.860 45.100 -0.062 0.000 0.885 235 G HN 1.007 nan 8.290 nan 0.000 0.477 236 R N 0.944 121.415 120.500 -0.048 0.000 2.119 236 R HA -0.124 4.237 4.340 0.036 0.000 0.246 236 R C 0.508 176.790 176.300 -0.030 0.000 1.146 236 R CA 1.679 57.760 56.100 -0.032 0.000 0.962 236 R CB 0.053 30.324 30.300 -0.049 0.000 0.863 236 R HN 0.445 nan 8.270 nan 0.000 0.442 237 D N 0.926 121.302 120.400 -0.039 0.000 3.134 237 D HA 0.065 4.726 4.640 0.036 0.000 0.248 237 D C -0.656 175.641 176.300 -0.006 0.000 1.273 237 D CA 0.186 54.169 54.000 -0.028 0.000 0.904 237 D CB -0.026 40.752 40.800 -0.037 0.000 1.089 237 D HN 0.556 nan 8.370 nan 0.000 0.478 238 E N -2.193 118.004 120.200 -0.005 0.000 2.356 238 E HA 0.240 4.611 4.350 0.036 0.000 0.275 238 E C 0.204 176.747 176.600 -0.095 0.000 0.904 238 E CA -0.841 55.557 56.400 -0.004 0.000 0.757 238 E CB 1.601 31.361 29.700 0.100 0.000 1.232 238 E HN -0.207 nan 8.360 nan 0.000 0.442 239 V N 2.911 122.727 119.914 -0.164 0.000 2.453 239 V HA -0.190 3.951 4.120 0.036 0.000 0.252 239 V C 1.355 177.057 176.094 -0.654 0.000 1.068 239 V CA 1.834 63.924 62.300 -0.351 0.000 1.070 239 V CB -0.335 31.312 31.823 -0.294 0.000 0.664 239 V HN 0.747 nan 8.190 nan 0.000 0.461 240 L N -0.749 120.221 121.223 -0.422 0.000 2.685 240 L HA 0.164 4.525 4.340 0.036 0.000 0.233 240 L C 1.831 178.608 176.870 -0.155 0.000 1.173 240 L CA -0.106 54.508 54.840 -0.376 0.000 0.961 240 L CB 0.126 42.112 42.059 -0.121 0.000 1.217 240 L HN 0.340 nan 8.230 nan 0.000 0.478 241 L N 0.184 121.328 121.223 -0.131 0.000 1.997 241 L HA -0.322 4.040 4.340 0.036 0.000 0.216 241 L C 1.977 178.840 176.870 -0.013 0.000 1.074 241 L CA 1.957 56.777 54.840 -0.034 0.000 0.763 241 L CB -0.115 41.922 42.059 -0.037 0.000 0.890 241 L HN 0.452 nan 8.230 nan 0.000 0.434 242 D N -0.182 120.195 120.400 -0.039 0.000 2.123 242 D HA -0.198 4.463 4.640 0.036 0.000 0.196 242 D C 1.693 178.024 176.300 0.051 0.000 0.992 242 D CA 1.436 55.450 54.000 0.024 0.000 0.833 242 D CB -0.318 40.522 40.800 0.066 0.000 0.954 242 D HN 0.404 nan 8.370 nan 0.000 0.455 243 D N 0.072 120.515 120.400 0.072 0.000 2.126 243 D HA -0.135 4.526 4.640 0.036 0.000 0.190 243 D C 2.123 178.459 176.300 0.060 0.000 1.001 243 D CA 1.435 55.495 54.000 0.099 0.000 0.841 243 D CB -0.263 40.642 40.800 0.175 0.000 0.949 243 D HN 0.033 nan 8.370 nan 0.000 0.446 244 S N -0.488 115.250 115.700 0.063 0.000 2.383 244 S HA -0.044 4.448 4.470 0.036 0.000 0.227 244 S C 2.099 176.726 174.600 0.044 0.000 1.026 244 S CA 0.448 58.683 58.200 0.059 0.000 0.981 244 S CB -0.166 63.087 63.200 0.088 0.000 0.818 244 S HN 0.261 nan 8.310 nan 0.000 0.472 245 I N 1.219 121.813 120.570 0.041 0.000 2.394 245 I HA -0.156 4.036 4.170 0.036 0.000 0.251 245 I C 2.242 178.371 176.117 0.020 0.000 1.136 245 I CA 1.191 62.510 61.300 0.032 0.000 1.425 245 I CB -0.180 37.838 38.000 0.030 0.000 1.079 245 I HN 0.156 nan 8.210 nan 0.000 0.425 246 K N 0.095 120.502 120.400 0.012 0.000 2.262 246 K HA -0.024 4.318 4.320 0.036 0.000 0.200 246 K C 1.989 178.570 176.600 -0.031 0.000 1.049 246 K CA 0.504 56.785 56.287 -0.011 0.000 0.979 246 K CB -0.008 32.478 32.500 -0.023 0.000 0.773 246 K HN 0.104 nan 8.250 nan 0.000 0.474 247 L N 1.968 123.178 121.223 -0.022 0.000 2.017 247 L HA -0.207 4.155 4.340 0.036 0.000 0.208 247 L C 1.773 178.634 176.870 -0.015 0.000 1.073 247 L CA 2.100 56.923 54.840 -0.028 0.000 0.745 247 L CB -0.540 41.510 42.059 -0.015 0.000 0.894 247 L HN 0.137 nan 8.230 nan 0.000 0.432 248 D N -0.687 119.712 120.400 -0.001 0.000 2.084 248 D HA -0.172 4.490 4.640 0.036 0.000 0.196 248 D C 2.140 178.443 176.300 0.006 0.000 0.985 248 D CA 1.494 55.497 54.000 0.006 0.000 0.826 248 D CB -0.126 40.684 40.800 0.017 0.000 0.978 248 D HN 0.442 nan 8.370 nan 0.000 0.456 249 A N 0.220 123.044 122.820 0.007 0.000 1.917 249 A HA -0.258 4.083 4.320 0.036 0.000 0.219 249 A C 2.167 179.753 177.584 0.003 0.000 1.182 249 A CA 2.248 54.289 52.037 0.008 0.000 0.633 249 A CB -0.786 18.220 19.000 0.009 0.000 0.819 249 A HN 0.267 nan 8.150 nan 0.000 0.448 250 K N -0.297 120.098 120.400 -0.007 0.000 2.057 250 K HA 0.079 4.421 4.320 0.036 0.000 0.206 250 K C 2.063 178.663 176.600 -0.000 0.000 1.050 250 K CA 1.377 57.659 56.287 -0.008 0.000 0.935 250 K CB -0.453 32.028 32.500 -0.031 0.000 0.715 250 K HN 0.334 nan 8.250 nan 0.000 0.439 251 A N 1.452 124.271 122.820 -0.001 0.000 1.865 251 A HA -0.219 4.123 4.320 0.036 0.000 0.217 251 A C 1.842 179.434 177.584 0.012 0.000 1.191 251 A CA 1.843 53.883 52.037 0.005 0.000 0.623 251 A CB -0.565 18.436 19.000 0.003 0.000 0.826 251 A HN 0.194 nan 8.150 nan 0.000 0.444 252 K N -0.124 120.284 120.400 0.013 0.000 2.015 252 K HA -0.244 4.097 4.320 0.036 0.000 0.220 252 K C 2.285 178.895 176.600 0.017 0.000 1.055 252 K CA 1.742 58.040 56.287 0.017 0.000 0.951 252 K CB -1.364 31.145 32.500 0.017 0.000 0.725 252 K HN 0.500 nan 8.250 nan 0.000 0.449 253 A N 1.954 124.783 122.820 0.016 0.000 1.896 253 A HA -0.226 4.116 4.320 0.036 0.000 0.220 253 A C 1.598 179.193 177.584 0.018 0.000 1.206 253 A CA 2.427 54.474 52.037 0.017 0.000 0.647 253 A CB -0.598 18.412 19.000 0.016 0.000 0.828 253 A HN 0.323 nan 8.150 nan 0.000 0.455 254 D N -1.987 118.424 120.400 0.018 0.000 2.328 254 D HA 0.339 5.001 4.640 0.036 0.000 0.226 254 D C 1.279 177.592 176.300 0.021 0.000 1.066 254 D CA 1.142 55.154 54.000 0.020 0.000 0.861 254 D CB 0.257 41.069 40.800 0.020 0.000 0.912 254 D HN 0.679 nan 8.370 nan 0.000 0.521 255 G N -0.490 108.322 108.800 0.021 0.000 2.201 255 G HA2 -0.250 3.731 3.960 0.036 0.000 0.212 255 G HA3 -0.250 3.731 3.960 0.036 0.000 0.212 255 G C 0.368 175.283 174.900 0.025 0.000 0.994 255 G CA 0.025 45.138 45.100 0.022 0.000 0.644 255 G HN 0.246 nan 8.290 nan 0.000 0.508 256 V N 2.450 122.379 119.914 0.024 0.000 2.649 256 V HA 0.404 4.545 4.120 0.036 0.000 0.292 256 V C 0.534 176.648 176.094 0.033 0.000 1.055 256 V CA -0.697 61.619 62.300 0.027 0.000 1.023 256 V CB 1.524 33.360 31.823 0.022 0.000 0.992 256 V HN 0.214 nan 8.190 nan 0.000 0.480 257 K N 3.679 124.106 120.400 0.045 0.000 2.338 257 K HA 0.361 4.703 4.320 0.036 0.000 0.290 257 K C -0.176 176.463 176.600 0.065 0.000 1.069 257 K CA 0.174 56.498 56.287 0.060 0.000 0.941 257 K CB 0.616 33.163 32.500 0.079 0.000 1.023 257 K HN 0.797 nan 8.250 nan 0.000 0.477 258 S N 1.189 116.917 115.700 0.046 0.000 2.570 258 S HA 0.496 4.988 4.470 0.036 0.000 0.286 258 S C -0.456 174.160 174.600 0.027 0.000 1.099 258 S CA -0.938 57.276 58.200 0.023 0.000 0.913 258 S CB 1.816 65.016 63.200 -0.001 0.000 1.085 258 S HN 0.399 nan 8.310 nan 0.000 0.480 259 T N 2.480 117.030 114.554 -0.007 0.000 2.842 259 T HA 0.399 4.771 4.350 0.036 0.000 0.308 259 T C -0.419 174.279 174.700 -0.004 0.000 1.041 259 T CA -0.472 61.632 62.100 0.006 0.000 0.964 259 T CB 0.424 69.298 68.868 0.010 0.000 0.972 259 T HN 0.509 nan 8.240 nan 0.000 0.460 260 L N 4.032 125.278 121.223 0.038 0.000 2.326 260 L HA 0.445 4.807 4.340 0.036 0.000 0.278 260 L C -0.155 176.792 176.870 0.127 0.000 1.092 260 L CA -0.310 54.577 54.840 0.079 0.000 0.810 260 L CB 0.659 42.758 42.059 0.066 0.000 1.153 260 L HN 0.719 nan 8.230 nan 0.000 0.439 261 E N 6.160 126.501 120.200 0.234 0.000 2.316 261 E HA 0.328 4.700 4.350 0.036 0.000 0.254 261 E C -1.058 175.747 176.600 0.342 0.000 0.902 261 E CA -0.498 56.057 56.400 0.258 0.000 0.801 261 E CB 1.813 31.725 29.700 0.354 0.000 1.270 261 E HN 0.484 nan 8.360 nan 0.000 0.414 262 I N 2.584 123.262 120.570 0.180 0.000 2.363 262 I HA 0.150 4.341 4.170 0.036 0.000 0.292 262 I C -0.496 175.687 176.117 0.111 0.000 1.075 262 I CA -0.406 60.992 61.300 0.162 0.000 1.333 262 I CB 0.094 38.135 38.000 0.069 0.000 1.415 262 I HN 0.406 nan 8.210 nan 0.000 0.502 263 W N 5.841 127.008 121.300 -0.221 0.000 2.322 263 W HA 0.257 4.932 4.660 0.025 0.000 0.307 263 W C 0.364 176.652 176.519 -0.384 0.000 1.220 263 W CA -0.445 56.675 57.345 -0.374 0.000 1.210 263 W CB 0.223 29.261 29.460 -0.703 0.000 1.223 263 W HN 0.395 nan 8.180 nan 0.000 0.511 264 D N 2.941 123.266 120.400 -0.125 0.000 2.339 264 D HA 0.002 4.664 4.640 0.036 0.000 0.245 264 D C 0.712 176.925 176.300 -0.144 0.000 1.115 264 D CA 0.385 54.312 54.000 -0.122 0.000 0.917 264 D CB 0.706 41.440 40.800 -0.110 0.000 1.192 264 D HN 0.509 nan 8.370 nan 0.000 0.428 265 D N -0.889 119.438 120.400 -0.122 0.000 3.006 265 D HA -0.179 4.482 4.640 0.036 0.000 0.208 265 D C 0.123 176.329 176.300 -0.158 0.000 1.116 265 D CA 0.815 54.745 54.000 -0.116 0.000 0.998 265 D CB -0.358 40.385 40.800 -0.095 0.000 1.124 265 D HN 0.288 nan 8.370 nan 0.000 0.413 266 M N 0.672 120.115 119.600 -0.262 0.000 2.314 266 M HA 0.454 4.956 4.480 0.036 0.000 0.342 266 M C 0.937 177.154 176.300 -0.138 0.000 1.171 266 M CA -0.639 54.437 55.300 -0.374 0.000 1.098 266 M CB 1.299 33.236 32.600 -1.106 0.000 1.559 266 M HN 0.055 nan 8.290 nan 0.000 0.459 267 I N -1.262 119.333 120.570 0.042 0.000 2.924 267 I HA 0.426 4.618 4.170 0.036 0.000 0.316 267 I C 0.266 176.646 176.117 0.437 0.000 1.014 267 I CA -1.029 60.390 61.300 0.198 0.000 1.106 267 I CB 0.615 38.712 38.000 0.162 0.000 1.311 267 I HN 0.570 nan 8.210 nan 0.000 0.502 268 H N 2.756 121.991 119.070 0.276 0.000 3.214 268 H HA 0.043 4.620 4.556 0.035 0.000 0.291 268 H C 0.306 175.827 175.328 0.323 0.000 0.926 268 H CA 0.922 57.128 56.048 0.263 0.000 1.409 268 H CB 0.007 29.855 29.762 0.143 0.000 1.406 268 H HN 0.564 nan 8.280 nan 0.000 0.561 269 V N 5.357 125.166 119.914 -0.175 0.000 5.578 269 V HA -0.322 3.820 4.120 0.036 0.000 0.275 269 V C 1.412 177.534 176.094 0.047 0.000 0.642 269 V CA 1.538 63.673 62.300 -0.275 0.000 0.613 269 V CB -2.264 29.258 31.823 -0.503 0.000 0.301 269 V HN 1.027 nan 8.190 nan 0.000 0.782 270 W N -0.345 121.076 121.300 0.201 0.000 2.468 270 W HA -0.096 4.578 4.660 0.024 0.000 0.262 270 W C 1.615 178.251 176.519 0.196 0.000 1.241 270 W CA 1.115 58.624 57.345 0.273 0.000 1.232 270 W CB -0.805 28.718 29.460 0.106 0.000 1.124 270 W HN 0.535 nan 8.180 nan 0.000 0.597 271 H N 1.623 120.296 119.070 -0.663 0.000 2.426 271 H HA -0.104 4.471 4.556 0.031 0.000 0.298 271 H C 2.297 177.521 175.328 -0.173 0.000 1.107 271 H CA 2.067 57.812 56.048 -0.504 0.000 1.298 271 H CB -1.114 28.306 29.762 -0.571 0.000 1.377 271 H HN 0.362 nan 8.280 nan 0.000 0.519 272 A N -0.071 122.659 122.820 -0.149 0.000 2.209 272 A HA 0.009 4.351 4.320 0.036 0.000 0.212 272 A C 0.838 178.251 177.584 -0.285 0.000 1.158 272 A CA 0.496 52.376 52.037 -0.261 0.000 0.742 272 A CB -0.607 18.038 19.000 -0.590 0.000 0.790 272 A HN 0.344 nan 8.150 nan 0.000 0.472 273 F N -0.375 119.674 119.950 0.165 0.000 2.684 273 F HA 0.158 4.706 4.527 0.034 0.000 0.298 273 F C 1.653 177.416 175.800 -0.061 0.000 1.120 273 F CA 0.009 58.071 58.000 0.104 0.000 1.332 273 F CB -0.621 38.470 39.000 0.151 0.000 0.986 273 F HN 0.547 nan 8.300 nan 0.000 0.524 274 H N -0.144 118.955 119.070 0.048 0.000 2.400 274 H HA -0.182 4.395 4.556 0.036 0.000 0.295 274 H C -1.124 174.171 175.328 -0.055 0.000 1.118 274 H CA 1.745 57.787 56.048 -0.011 0.000 1.256 274 H CB -2.215 27.514 29.762 -0.055 0.000 1.365 274 H HN 0.129 nan 8.280 nan 0.000 0.502 275 P HA -0.153 nan 4.420 nan 0.000 0.220 275 P C 1.520 178.694 177.300 -0.209 0.000 1.148 275 P CA 1.902 64.725 63.100 -0.461 0.000 0.803 275 P CB 0.047 31.292 31.700 -0.758 0.000 0.782 276 M N -3.629 115.892 119.600 -0.131 0.000 2.306 276 M HA 0.304 4.805 4.480 0.036 0.000 0.292 276 M C -0.209 176.105 176.300 0.023 0.000 1.018 276 M CA 0.042 55.319 55.300 -0.039 0.000 1.007 276 M CB -0.272 32.313 32.600 -0.025 0.000 1.510 276 M HN -0.168 nan 8.290 nan 0.000 0.537 277 L N 3.448 124.713 121.223 0.071 0.000 2.316 277 L HA 0.533 4.894 4.340 0.036 0.000 0.280 277 L C -2.029 174.910 176.870 0.116 0.000 1.006 277 L CA -1.396 53.511 54.840 0.111 0.000 0.836 277 L CB 1.951 44.122 42.059 0.188 0.000 1.221 277 L HN -0.184 nan 8.230 nan 0.000 0.418 278 P HA -0.162 nan 4.420 nan 0.000 0.215 278 P C 0.708 178.094 177.300 0.143 0.000 1.157 278 P CA 1.265 64.424 63.100 0.098 0.000 0.874 278 P CB 0.400 32.143 31.700 0.073 0.000 0.790 279 E N -0.888 119.418 120.200 0.177 0.000 2.267 279 E HA -0.108 4.263 4.350 0.036 0.000 0.197 279 E C 2.130 178.879 176.600 0.248 0.000 0.998 279 E CA 1.446 58.007 56.400 0.268 0.000 0.830 279 E CB -1.219 28.604 29.700 0.206 0.000 0.751 279 E HN 0.295 nan 8.360 nan 0.000 0.491 280 G N 0.454 109.388 108.800 0.223 0.000 2.411 280 G HA2 -0.193 3.788 3.960 0.036 0.000 0.213 280 G HA3 -0.193 3.788 3.960 0.036 0.000 0.213 280 G C 1.604 176.505 174.900 0.002 0.000 1.166 280 G CA 0.156 45.318 45.100 0.103 0.000 0.802 280 G HN 0.003 nan 8.290 nan 0.000 0.533 281 K N 1.033 121.485 120.400 0.087 0.000 2.057 281 K HA -0.066 4.276 4.320 0.036 0.000 0.206 281 K C 2.762 179.387 176.600 0.041 0.000 1.050 281 K CA 1.513 57.840 56.287 0.068 0.000 0.935 281 K CB -0.306 32.247 32.500 0.088 0.000 0.715 281 K HN 0.644 nan 8.250 nan 0.000 0.439 282 Q N -1.147 118.707 119.800 0.089 0.000 2.245 282 Q HA 0.087 4.449 4.340 0.036 0.000 0.201 282 Q C 1.820 177.913 176.000 0.155 0.000 0.955 282 Q CA 1.032 56.932 55.803 0.162 0.000 0.870 282 Q CB -0.158 28.736 28.738 0.260 0.000 0.945 282 Q HN 0.130 nan 8.270 nan 0.000 0.461 283 A N 1.516 124.262 122.820 -0.123 0.000 1.968 283 A HA -0.015 4.326 4.320 0.036 0.000 0.217 283 A C 2.084 179.605 177.584 -0.105 0.000 1.169 283 A CA 0.727 52.503 52.037 -0.435 0.000 0.638 283 A CB -0.432 17.750 19.000 -1.362 0.000 0.812 283 A HN 0.354 nan 8.150 nan 0.000 0.446 284 I N -0.560 119.938 120.570 -0.121 0.000 2.202 284 I HA -0.185 4.006 4.170 0.036 0.000 0.242 284 I C 2.286 178.424 176.117 0.036 0.000 1.091 284 I CA 0.955 62.246 61.300 -0.015 0.000 1.368 284 I CB -0.354 37.591 38.000 -0.093 0.000 1.058 284 I HN 0.118 nan 8.210 nan 0.000 0.410 285 V N 1.212 121.155 119.914 0.050 0.000 2.453 285 V HA -0.299 3.843 4.120 0.036 0.000 0.252 285 V C 2.560 178.731 176.094 0.127 0.000 1.068 285 V CA 2.032 64.381 62.300 0.082 0.000 1.070 285 V CB -0.784 31.095 31.823 0.094 0.000 0.664 285 V HN 0.414 nan 8.190 nan 0.000 0.461 286 R N -0.190 120.422 120.500 0.186 0.000 2.210 286 R HA 0.040 4.401 4.340 0.036 0.000 0.203 286 R C 1.799 178.236 176.300 0.229 0.000 1.010 286 R CA 1.201 57.459 56.100 0.263 0.000 1.008 286 R CB -0.648 29.913 30.300 0.435 0.000 0.923 286 R HN 0.329 nan 8.270 nan 0.000 0.469 287 V N -0.138 119.870 119.914 0.158 0.000 2.379 287 V HA 0.000 4.142 4.120 0.036 0.000 0.245 287 V C 2.175 178.324 176.094 0.091 0.000 1.044 287 V CA 1.988 64.324 62.300 0.061 0.000 1.036 287 V CB -0.835 30.993 31.823 0.010 0.000 0.664 287 V HN 0.553 nan 8.190 nan 0.000 0.453 288 G N -0.878 107.969 108.800 0.079 0.000 2.421 288 G HA2 -0.157 3.825 3.960 0.036 0.000 0.217 288 G HA3 -0.157 3.825 3.960 0.036 0.000 0.217 288 G C 1.452 176.393 174.900 0.068 0.000 1.143 288 G CA 0.537 45.675 45.100 0.063 0.000 0.784 288 G HN 0.536 nan 8.290 nan 0.000 0.541 289 E N -0.424 119.836 120.200 0.100 0.000 2.051 289 E HA -0.115 4.257 4.350 0.036 0.000 0.192 289 E C 2.013 178.656 176.600 0.073 0.000 0.991 289 E CA 0.823 57.281 56.400 0.097 0.000 0.799 289 E CB -0.231 29.545 29.700 0.126 0.000 0.748 289 E HN 0.442 nan 8.360 nan 0.000 0.449 290 F N 1.256 121.189 119.950 -0.028 0.000 2.171 290 F HA -0.169 4.379 4.527 0.034 0.000 0.300 290 F C 2.098 177.780 175.800 -0.197 0.000 1.090 290 F CA 1.372 59.326 58.000 -0.076 0.000 1.293 290 F CB -0.021 38.941 39.000 -0.065 0.000 1.013 290 F HN -0.051 nan 8.300 nan 0.000 0.486 291 M N -0.614 118.860 119.600 -0.210 0.000 2.296 291 M HA -0.114 4.388 4.480 0.036 0.000 0.265 291 M C 2.140 177.997 176.300 -0.738 0.000 1.064 291 M CA 1.429 56.333 55.300 -0.660 0.000 1.109 291 M CB -0.581 31.554 32.600 -0.774 0.000 1.396 291 M HN 0.065 nan 8.290 nan 0.000 0.430 292 R N 0.365 120.707 120.500 -0.262 0.000 2.127 292 R HA -0.018 4.343 4.340 0.036 0.000 0.217 292 R C 2.079 178.385 176.300 0.010 0.000 1.074 292 R CA 0.586 56.706 56.100 0.033 0.000 0.991 292 R CB -0.141 30.238 30.300 0.132 0.000 0.895 292 R HN 0.419 nan 8.270 nan 0.000 0.450 293 E N 0.622 120.757 120.200 -0.109 0.000 2.113 293 E HA -0.291 4.081 4.350 0.036 0.000 0.210 293 E C 1.705 178.165 176.600 -0.234 0.000 1.040 293 E CA 1.660 57.954 56.400 -0.177 0.000 0.847 293 E CB 0.145 29.671 29.700 -0.290 0.000 0.755 293 E HN 0.219 nan 8.360 nan 0.000 0.459 294 Q N -1.257 118.282 119.800 -0.435 0.000 2.297 294 Q HA -0.107 4.254 4.340 0.036 0.000 0.204 294 Q C 1.690 177.640 176.000 -0.082 0.000 0.962 294 Q CA 0.684 56.272 55.803 -0.359 0.000 0.879 294 Q CB -0.181 28.221 28.738 -0.558 0.000 0.947 294 Q HN 0.489 nan 8.270 nan 0.000 0.462 295 W N -0.061 121.205 121.300 -0.057 0.000 2.737 295 W HA 0.280 4.969 4.660 0.048 0.000 0.262 295 W C 1.873 178.400 176.519 0.013 0.000 1.282 295 W CA 0.384 57.736 57.345 0.011 0.000 1.386 295 W CB -0.548 28.931 29.460 0.031 0.000 1.099 295 W HN 0.101 nan 8.180 nan 0.000 0.621 296 A N 0.287 123.230 122.820 0.204 0.000 2.119 296 A HA 0.331 4.673 4.320 0.036 0.000 0.217 296 A C 1.456 179.092 177.584 0.087 0.000 1.153 296 A CA 1.065 53.175 52.037 0.122 0.000 0.692 296 A CB -0.642 18.403 19.000 0.075 0.000 0.799 296 A HN -0.031 nan 8.150 nan 0.000 0.458 297 A N 0.000 122.866 122.820 0.076 0.000 2.254 297 A HA 0.000 4.342 4.320 0.036 0.000 0.244 297 A CA 0.000 52.064 52.037 0.045 0.000 0.836 297 A CB 0.000 19.007 19.000 0.012 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486