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 2h1r_1_B DATA FIRST_RESID 2 DATA SEQUENCE HLLKNPGILD KIIYAAKIKS SDIVLEIGCG TGNLTVKLLP LAKKVITIDI DATA SEQUENCE DSRMISEVKK RCLYEGYNNL EVYEGDAIKT VFPKFDVCTA NIPYKISSPL DATA SEQUENCE IFKLISHRPL FKCAVLMFQK EFAERMLANV GDSNYSRLTI NVKLFCKVTK DATA SEQUENCE VCNVNRSSFN PPPKVDSVIV KLIPKESSFL TNFDEWDNLL RICFSRKRKT DATA SEQUENCE LHAIFKRNAV LNMLEHNYKN WCTLNKQVPV NFPFKKYCLD VLEHLDMCEK DATA SEQUENCE RSINLDENDF LKLLLEFNKK GIHFF 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.449 175.328 0.202 0.000 0.993 2 H CA 0.000 56.070 56.048 0.037 0.000 1.023 2 H CB 0.000 29.792 29.762 0.049 0.000 1.292 3 L N 2.667 123.998 121.223 0.180 0.000 2.418 3 L HA 0.429 4.837 4.340 0.113 0.000 0.274 3 L C -0.068 176.898 176.870 0.161 0.000 1.135 3 L CA -0.166 54.758 54.840 0.139 0.000 0.870 3 L CB 0.306 42.404 42.059 0.065 0.000 1.154 3 L HN 0.724 nan 8.230 nan 0.000 0.462 4 L N 7.049 128.311 121.223 0.064 0.000 2.410 4 L HA 0.175 4.582 4.340 0.113 0.000 0.273 4 L C -0.321 176.453 176.870 -0.160 0.000 1.144 4 L CA 0.624 55.336 54.840 -0.214 0.000 0.863 4 L CB 0.213 42.123 42.059 -0.249 0.000 1.140 4 L HN 0.514 nan 8.230 nan 0.000 0.463 5 K N 4.834 125.113 120.400 -0.201 0.000 2.675 5 K HA 0.344 4.732 4.320 0.113 0.000 0.224 5 K C -1.231 175.284 176.600 -0.143 0.000 1.003 5 K CA -0.459 55.755 56.287 -0.123 0.000 1.034 5 K CB 0.508 32.966 32.500 -0.069 0.000 1.218 5 K HN 0.647 nan 8.250 nan 0.000 0.507 6 N N 3.883 122.502 118.700 -0.136 0.000 3.261 6 N HA 0.115 4.923 4.740 0.113 0.000 0.227 6 N C -2.608 172.848 175.510 -0.091 0.000 1.338 6 N CA -0.968 52.012 53.050 -0.117 0.000 0.833 6 N CB 1.564 39.957 38.487 -0.156 0.000 1.606 6 N HN 0.082 nan 8.380 nan 0.000 0.649 7 P HA -0.050 nan 4.420 nan 0.000 0.216 7 P C 1.366 178.639 177.300 -0.044 0.000 1.153 7 P CA 1.603 64.674 63.100 -0.048 0.000 0.858 7 P CB 0.140 31.819 31.700 -0.034 0.000 0.789 8 G N -0.044 108.729 108.800 -0.045 0.000 2.469 8 G HA2 -0.248 3.780 3.960 0.113 0.000 0.220 8 G HA3 -0.248 3.780 3.960 0.113 0.000 0.220 8 G C 1.401 176.275 174.900 -0.043 0.000 1.136 8 G CA 0.629 45.705 45.100 -0.041 0.000 0.759 8 G HN 0.168 nan 8.290 nan 0.000 0.562 9 I N 0.787 121.321 120.570 -0.060 0.000 2.353 9 I HA -0.026 4.212 4.170 0.113 0.000 0.248 9 I C 2.795 178.884 176.117 -0.047 0.000 1.119 9 I CA 0.614 61.878 61.300 -0.060 0.000 1.417 9 I CB -1.037 36.904 38.000 -0.100 0.000 1.078 9 I HN 0.186 nan 8.210 nan 0.000 0.421 10 L N 0.389 121.580 121.223 -0.053 0.000 2.042 10 L HA -0.237 4.171 4.340 0.113 0.000 0.210 10 L C 2.241 179.101 176.870 -0.017 0.000 1.076 10 L CA 1.405 56.219 54.840 -0.042 0.000 0.749 10 L CB -0.757 41.273 42.059 -0.048 0.000 0.893 10 L HN 0.220 nan 8.230 nan 0.000 0.432 11 D N 0.318 120.712 120.400 -0.010 0.000 2.144 11 D HA -0.162 4.545 4.640 0.113 0.000 0.199 11 D C 2.201 178.529 176.300 0.046 0.000 0.984 11 D CA 1.156 55.165 54.000 0.014 0.000 0.834 11 D CB -0.038 40.763 40.800 0.001 0.000 0.955 11 D HN 0.297 nan 8.370 nan 0.000 0.465 12 K N 0.211 120.628 120.400 0.027 0.000 2.097 12 K HA -0.031 4.357 4.320 0.113 0.000 0.205 12 K C 2.333 178.988 176.600 0.091 0.000 1.050 12 K CA 0.421 56.743 56.287 0.059 0.000 0.938 12 K CB 0.010 32.524 32.500 0.022 0.000 0.718 12 K HN 0.195 nan 8.250 nan 0.000 0.442 13 I N 1.213 121.807 120.570 0.040 0.000 2.179 13 I HA -0.296 3.942 4.170 0.113 0.000 0.242 13 I C 2.188 178.322 176.117 0.029 0.000 1.088 13 I CA 0.961 62.274 61.300 0.022 0.000 1.357 13 I CB -0.236 37.752 38.000 -0.019 0.000 1.051 13 I HN 0.092 nan 8.210 nan 0.000 0.409 14 I N -0.001 120.588 120.570 0.032 0.000 2.226 14 I HA -0.318 3.920 4.170 0.113 0.000 0.245 14 I C 2.564 178.707 176.117 0.044 0.000 1.100 14 I CA 1.779 63.092 61.300 0.021 0.000 1.374 14 I CB -1.367 36.644 38.000 0.019 0.000 1.057 14 I HN 0.263 nan 8.210 nan 0.000 0.413 15 Y N 2.063 122.357 120.300 -0.010 0.000 2.114 15 Y HA -0.286 4.330 4.550 0.110 0.000 0.282 15 Y C 2.610 178.514 175.900 0.006 0.000 1.165 15 Y CA 2.251 60.350 58.100 -0.001 0.000 1.148 15 Y CB -0.253 38.207 38.460 0.000 0.000 0.972 15 Y HN 0.137 nan 8.280 nan 0.000 0.504 16 A N -0.001 122.871 122.820 0.087 0.000 1.969 16 A HA -0.045 4.343 4.320 0.113 0.000 0.218 16 A C 2.334 179.894 177.584 -0.040 0.000 1.169 16 A CA 1.555 53.607 52.037 0.025 0.000 0.635 16 A CB -1.325 17.731 19.000 0.093 0.000 0.810 16 A HN 0.583 nan 8.150 nan 0.000 0.445 17 A N -0.749 122.050 122.820 -0.036 0.000 2.014 17 A HA 0.081 4.468 4.320 0.113 0.000 0.218 17 A C 1.168 178.722 177.584 -0.050 0.000 1.163 17 A CA 1.125 53.145 52.037 -0.029 0.000 0.652 17 A CB -0.394 18.588 19.000 -0.030 0.000 0.808 17 A HN 0.498 nan 8.150 nan 0.000 0.449 18 K N -0.874 119.464 120.400 -0.104 0.000 3.278 18 K HA -0.174 4.214 4.320 0.113 0.000 0.270 18 K C -0.824 175.740 176.600 -0.060 0.000 0.955 18 K CA 0.509 56.728 56.287 -0.114 0.000 0.723 18 K CB -1.654 30.769 32.500 -0.129 0.000 1.382 18 K HN 0.609 nan 8.250 nan 0.000 0.461 19 I N 1.283 121.824 120.570 -0.049 0.000 2.529 19 I HA 0.009 4.246 4.170 0.113 0.000 0.284 19 I C 0.755 176.856 176.117 -0.026 0.000 1.082 19 I CA 0.152 61.434 61.300 -0.030 0.000 1.406 19 I CB 0.682 38.662 38.000 -0.034 0.000 1.405 19 I HN 0.120 nan 8.210 nan 0.000 0.548 20 K N 3.087 123.478 120.400 -0.016 0.000 2.166 20 K HA 0.265 4.652 4.320 0.113 0.000 0.245 20 K C 0.945 177.540 176.600 -0.008 0.000 0.967 20 K CA -0.477 55.803 56.287 -0.012 0.000 0.863 20 K CB 1.519 34.014 32.500 -0.008 0.000 1.107 20 K HN 0.650 nan 8.250 nan 0.000 0.436 21 S N -0.655 115.042 115.700 -0.005 0.000 2.507 21 S HA -0.132 4.406 4.470 0.113 0.000 0.235 21 S C 1.414 176.014 174.600 0.001 0.000 0.988 21 S CA 1.293 59.493 58.200 -0.002 0.000 0.944 21 S CB -0.366 62.835 63.200 0.003 0.000 0.762 21 S HN 0.589 nan 8.310 nan 0.000 0.526 22 S N 0.203 115.903 115.700 0.001 0.000 2.548 22 S HA 0.175 4.712 4.470 0.113 0.000 0.215 22 S C -0.088 174.517 174.600 0.007 0.000 0.976 22 S CA -0.454 57.748 58.200 0.004 0.000 0.908 22 S CB -0.253 62.949 63.200 0.002 0.000 0.781 22 S HN 0.343 nan 8.310 nan 0.000 0.519 23 D N 1.820 122.224 120.400 0.007 0.000 2.256 23 D HA 0.407 5.114 4.640 0.113 0.000 0.250 23 D C -0.281 176.031 176.300 0.020 0.000 1.093 23 D CA -0.249 53.762 54.000 0.017 0.000 0.882 23 D CB 1.115 41.925 40.800 0.018 0.000 1.185 23 D HN 0.270 nan 8.370 nan 0.000 0.437 24 I N 1.757 122.352 120.570 0.041 0.000 2.342 24 I HA 0.113 4.350 4.170 0.113 0.000 0.291 24 I C -0.060 176.096 176.117 0.064 0.000 1.010 24 I CA -0.620 60.709 61.300 0.048 0.000 1.308 24 I CB 1.254 39.300 38.000 0.077 0.000 1.400 24 I HN -0.100 nan 8.210 nan 0.000 0.488 25 V N 7.435 127.349 119.914 0.000 0.000 2.398 25 V HA 0.277 4.465 4.120 0.113 0.000 0.286 25 V C -0.207 175.801 176.094 -0.142 0.000 1.026 25 V CA -0.678 61.589 62.300 -0.056 0.000 0.868 25 V CB 1.717 33.487 31.823 -0.088 0.000 0.982 25 V HN 0.399 nan 8.190 nan 0.000 0.443 26 L N 4.995 126.039 121.223 -0.299 0.000 2.264 26 L HA 0.508 4.916 4.340 0.113 0.000 0.289 26 L C 0.022 176.609 176.870 -0.470 0.000 1.044 26 L CA 0.431 54.973 54.840 -0.496 0.000 0.807 26 L CB 1.057 42.507 42.059 -1.015 0.000 1.192 26 L HN 0.776 nan 8.230 nan 0.000 0.425 27 E N 5.972 125.967 120.200 -0.342 0.000 2.114 27 E HA 0.338 4.756 4.350 0.113 0.000 0.266 27 E C -1.213 175.231 176.600 -0.259 0.000 0.896 27 E CA -0.538 55.697 56.400 -0.275 0.000 0.750 27 E CB 0.891 30.472 29.700 -0.198 0.000 1.121 27 E HN 0.663 nan 8.360 nan 0.000 0.413 28 I N 3.897 124.306 120.570 -0.268 0.000 2.297 28 I HA 0.352 4.589 4.170 0.113 0.000 0.291 28 I C 0.441 176.478 176.117 -0.133 0.000 1.033 28 I CA -0.095 61.085 61.300 -0.200 0.000 1.253 28 I CB 1.374 39.245 38.000 -0.214 0.000 1.396 28 I HN 0.818 nan 8.210 nan 0.000 0.476 29 G N 4.514 113.258 108.800 -0.092 0.000 2.858 29 G HA2 -0.196 3.832 3.960 0.113 0.000 0.266 29 G HA3 -0.196 3.832 3.960 0.113 0.000 0.266 29 G C 0.465 175.326 174.900 -0.065 0.000 1.023 29 G CA -0.234 44.828 45.100 -0.063 0.000 1.172 29 G HN 0.987 nan 8.290 nan 0.000 0.523 30 C N 1.868 121.132 119.300 -0.060 0.000 2.481 30 C HA 0.544 5.072 4.460 0.113 0.000 0.275 30 C C 2.669 177.632 174.990 -0.045 0.000 1.419 30 C CA 0.839 59.820 59.018 -0.062 0.000 1.773 30 C CB -1.220 26.481 27.740 -0.066 0.000 1.862 30 C HN 2.665 nan 8.230 nan 0.000 0.530 31 G N 1.750 110.533 108.800 -0.029 0.000 2.622 31 G HA2 -0.383 3.644 3.960 0.113 0.000 0.307 31 G HA3 -0.383 3.644 3.960 0.113 0.000 0.307 31 G C 0.873 175.760 174.900 -0.022 0.000 1.226 31 G CA 2.301 47.391 45.100 -0.018 0.000 0.997 31 G HN 1.348 nan 8.290 nan 0.000 0.551 32 T N -1.764 112.775 114.554 -0.024 0.000 3.122 32 T HA 0.494 4.912 4.350 0.113 0.000 0.250 32 T C 2.102 176.784 174.700 -0.028 0.000 1.067 32 T CA 1.403 63.488 62.100 -0.025 0.000 0.966 32 T CB 0.320 69.175 68.868 -0.023 0.000 1.002 32 T HN 2.755 nan 8.240 nan 0.000 0.542 33 G N 1.634 110.413 108.800 -0.035 0.000 2.157 33 G HA2 -0.297 3.731 3.960 0.113 0.000 0.239 33 G HA3 -0.297 3.731 3.960 0.113 0.000 0.239 33 G C 0.820 175.695 174.900 -0.041 0.000 0.982 33 G CA 0.146 45.222 45.100 -0.040 0.000 0.650 33 G HN 0.463 nan 8.290 nan 0.000 0.527 34 N N -0.188 118.488 118.700 -0.039 0.000 2.149 34 N HA -0.024 4.784 4.740 0.113 0.000 0.188 34 N C 2.084 177.564 175.510 -0.050 0.000 1.019 34 N CA 1.544 54.571 53.050 -0.038 0.000 0.857 34 N CB -0.232 38.231 38.487 -0.040 0.000 0.997 34 N HN 0.539 nan 8.380 nan 0.000 0.426 35 L N 0.497 121.682 121.223 -0.064 0.000 2.162 35 L HA 0.047 4.455 4.340 0.113 0.000 0.205 35 L C 1.815 178.627 176.870 -0.097 0.000 1.086 35 L CA 1.471 56.265 54.840 -0.076 0.000 0.778 35 L CB -1.051 40.959 42.059 -0.081 0.000 0.928 35 L HN 0.056 nan 8.230 nan 0.000 0.446 36 T N -0.286 114.207 114.554 -0.102 0.000 2.699 36 T HA -0.214 4.204 4.350 0.113 0.000 0.268 36 T C 1.893 176.485 174.700 -0.179 0.000 1.036 36 T CA 2.101 64.122 62.100 -0.131 0.000 1.147 36 T CB -0.741 68.062 68.868 -0.109 0.000 0.862 36 T HN 0.406 nan 8.240 nan 0.000 0.446 37 V N -0.051 119.780 119.914 -0.140 0.000 2.970 37 V HA 0.019 4.207 4.120 0.113 0.000 0.260 37 V C 1.892 177.864 176.094 -0.204 0.000 1.100 37 V CA 1.218 63.410 62.300 -0.180 0.000 1.122 37 V CB -0.702 31.130 31.823 0.014 0.000 0.721 37 V HN 0.406 nan 8.190 nan 0.000 0.483 38 K N 0.247 120.567 120.400 -0.134 0.000 2.262 38 K HA 0.285 4.673 4.320 0.113 0.000 0.200 38 K C 2.007 178.527 176.600 -0.133 0.000 1.049 38 K CA 0.918 57.144 56.287 -0.102 0.000 0.979 38 K CB -0.100 32.365 32.500 -0.058 0.000 0.773 38 K HN 0.433 nan 8.250 nan 0.000 0.474 39 L N 0.683 121.806 121.223 -0.166 0.000 2.131 39 L HA -0.080 4.327 4.340 0.113 0.000 0.206 39 L C 2.155 178.905 176.870 -0.201 0.000 1.087 39 L CA 0.762 55.508 54.840 -0.157 0.000 0.767 39 L CB -0.353 41.617 42.059 -0.148 0.000 0.917 39 L HN 0.101 nan 8.230 nan 0.000 0.441 40 L N 0.374 121.393 121.223 -0.339 0.000 2.042 40 L HA -0.143 4.265 4.340 0.113 0.000 0.210 40 L C -0.221 176.480 176.870 -0.282 0.000 1.076 40 L CA 1.398 55.989 54.840 -0.414 0.000 0.749 40 L CB -1.649 39.933 42.059 -0.795 0.000 0.893 40 L HN 0.255 nan 8.230 nan 0.000 0.432 41 P HA -0.108 nan 4.420 nan 0.000 0.233 41 P C 1.565 178.860 177.300 -0.009 0.000 1.167 41 P CA 1.228 64.330 63.100 0.003 0.000 0.770 41 P CB 0.240 31.999 31.700 0.098 0.000 0.837 42 L N -1.240 119.952 121.223 -0.051 0.000 2.221 42 L HA 0.226 4.634 4.340 0.113 0.000 0.202 42 L C 1.518 178.369 176.870 -0.032 0.000 1.074 42 L CA 0.192 55.012 54.840 -0.034 0.000 0.795 42 L CB -0.631 41.402 42.059 -0.042 0.000 0.960 42 L HN -0.141 nan 8.230 nan 0.000 0.458 43 A N -0.031 122.760 122.820 -0.048 0.000 2.279 43 A HA 0.192 4.580 4.320 0.113 0.000 0.303 43 A C 1.175 178.745 177.584 -0.023 0.000 1.108 43 A CA -0.357 51.658 52.037 -0.037 0.000 0.830 43 A CB 0.924 19.892 19.000 -0.054 0.000 1.106 43 A HN 0.155 nan 8.150 nan 0.000 0.493 44 K N 0.342 120.737 120.400 -0.010 0.000 2.020 44 K HA -0.171 4.217 4.320 0.113 0.000 0.212 44 K C 0.340 176.937 176.600 -0.004 0.000 1.050 44 K CA 2.145 58.431 56.287 -0.001 0.000 0.929 44 K CB -0.197 32.306 32.500 0.006 0.000 0.714 44 K HN 0.763 nan 8.250 nan 0.000 0.443 45 K N -1.619 118.772 120.400 -0.014 0.000 2.575 45 K HA 0.371 4.759 4.320 0.113 0.000 0.279 45 K C -1.525 175.047 176.600 -0.047 0.000 0.969 45 K CA -1.115 55.157 56.287 -0.025 0.000 0.868 45 K CB 2.152 34.646 32.500 -0.010 0.000 1.457 45 K HN -0.172 nan 8.250 nan 0.000 0.426 46 V N 2.247 122.116 119.914 -0.075 0.000 2.555 46 V HA 0.488 4.676 4.120 0.113 0.000 0.302 46 V C -0.623 175.397 176.094 -0.123 0.000 1.038 46 V CA -0.769 61.467 62.300 -0.106 0.000 0.887 46 V CB 1.465 33.206 31.823 -0.136 0.000 0.991 46 V HN 0.645 nan 8.190 nan 0.000 0.434 47 I N 3.501 123.989 120.570 -0.136 0.000 2.382 47 I HA 0.459 4.697 4.170 0.113 0.000 0.286 47 I C -0.071 175.927 176.117 -0.198 0.000 1.002 47 I CA -0.004 61.194 61.300 -0.169 0.000 1.135 47 I CB 1.947 39.901 38.000 -0.077 0.000 1.288 47 I HN 0.556 nan 8.210 nan 0.000 0.448 48 T N 6.964 121.386 114.554 -0.221 0.000 2.829 48 T HA 0.658 5.076 4.350 0.113 0.000 0.280 48 T C -0.258 174.364 174.700 -0.129 0.000 0.999 48 T CA -0.398 61.596 62.100 -0.176 0.000 0.983 48 T CB 1.556 70.332 68.868 -0.153 0.000 0.968 48 T HN 0.254 nan 8.240 nan 0.000 0.446 49 I N 2.389 122.910 120.570 -0.082 0.000 2.465 49 I HA 0.562 4.800 4.170 0.113 0.000 0.291 49 I C -0.698 175.412 176.117 -0.011 0.000 1.014 49 I CA -0.603 60.699 61.300 0.004 0.000 1.093 49 I CB 2.153 40.183 38.000 0.050 0.000 1.267 49 I HN 0.607 nan 8.210 nan 0.000 0.431 50 D N 3.435 123.843 120.400 0.012 0.000 2.655 50 D HA 0.389 5.097 4.640 0.113 0.000 0.229 50 D C 0.512 176.822 176.300 0.017 0.000 1.229 50 D CA -0.627 53.373 54.000 0.001 0.000 0.807 50 D CB 1.962 42.753 40.800 -0.015 0.000 1.514 50 D HN 0.504 nan 8.370 nan 0.000 0.444 51 I N -1.570 119.007 120.570 0.010 0.000 3.059 51 I HA 0.263 4.500 4.170 0.113 0.000 0.270 51 I C 0.444 176.567 176.117 0.010 0.000 1.238 51 I CA 0.385 61.693 61.300 0.013 0.000 1.478 51 I CB 0.184 38.188 38.000 0.007 0.000 1.097 51 I HN 0.130 nan 8.210 nan 0.000 0.455 52 D N 2.167 122.570 120.400 0.005 0.000 2.468 52 D HA 0.080 4.788 4.640 0.113 0.000 0.218 52 D C 1.530 177.832 176.300 0.005 0.000 1.155 52 D CA 0.353 54.355 54.000 0.003 0.000 0.924 52 D CB 1.150 41.950 40.800 -0.001 0.000 1.029 52 D HN 0.368 nan 8.370 nan 0.000 0.515 53 S N 4.066 119.771 115.700 0.009 0.000 2.383 53 S HA -0.206 4.332 4.470 0.113 0.000 0.229 53 S C 1.723 176.327 174.600 0.007 0.000 1.030 53 S CA 0.716 58.923 58.200 0.012 0.000 1.002 53 S CB -0.012 63.197 63.200 0.015 0.000 0.829 53 S HN 0.477 nan 8.310 nan 0.000 0.467 54 R N -0.246 120.256 120.500 0.003 0.000 2.090 54 R HA 0.144 4.552 4.340 0.113 0.000 0.228 54 R C 2.425 178.723 176.300 -0.004 0.000 1.110 54 R CA 1.367 57.467 56.100 -0.000 0.000 0.973 54 R CB -0.426 29.873 30.300 -0.001 0.000 0.869 54 R HN 0.469 nan 8.270 nan 0.000 0.440 55 M N 0.958 120.555 119.600 -0.005 0.000 2.132 55 M HA -0.087 4.461 4.480 0.113 0.000 0.263 55 M C 1.871 178.163 176.300 -0.013 0.000 1.065 55 M CA 1.570 56.864 55.300 -0.010 0.000 1.122 55 M CB -0.096 32.498 32.600 -0.009 0.000 1.365 55 M HN 0.036 nan 8.290 nan 0.000 0.411 56 I N -1.175 119.389 120.570 -0.010 0.000 2.163 56 I HA -0.340 3.898 4.170 0.113 0.000 0.243 56 I C 2.525 178.635 176.117 -0.012 0.000 1.085 56 I CA 1.661 62.953 61.300 -0.014 0.000 1.347 56 I CB -0.632 37.365 38.000 -0.004 0.000 1.044 56 I HN 0.358 nan 8.210 nan 0.000 0.408 57 S N 0.008 115.705 115.700 -0.005 0.000 2.382 57 S HA -0.179 4.359 4.470 0.113 0.000 0.228 57 S C 1.951 176.548 174.600 -0.005 0.000 1.027 57 S CA 1.286 59.485 58.200 -0.002 0.000 0.991 57 S CB -0.167 63.034 63.200 0.002 0.000 0.823 57 S HN 0.344 nan 8.310 nan 0.000 0.469 58 E N 0.692 120.886 120.200 -0.010 0.000 2.072 58 E HA -0.052 4.365 4.350 0.113 0.000 0.191 58 E C 2.280 178.871 176.600 -0.014 0.000 0.985 58 E CA 0.877 57.268 56.400 -0.015 0.000 0.801 58 E CB -0.750 28.938 29.700 -0.021 0.000 0.750 58 E HN 0.400 nan 8.360 nan 0.000 0.452 59 V N 1.626 121.531 119.914 -0.016 0.000 2.343 59 V HA -0.246 3.942 4.120 0.113 0.000 0.247 59 V C 2.446 178.538 176.094 -0.003 0.000 1.051 59 V CA 1.775 64.067 62.300 -0.015 0.000 1.036 59 V CB -0.403 31.402 31.823 -0.029 0.000 0.654 59 V HN 0.136 nan 8.190 nan 0.000 0.451 60 K N 0.752 121.147 120.400 -0.008 0.000 2.032 60 K HA -0.178 4.210 4.320 0.113 0.000 0.209 60 K C 2.091 178.706 176.600 0.026 0.000 1.048 60 K CA 1.666 57.953 56.287 -0.000 0.000 0.927 60 K CB -0.343 32.151 32.500 -0.010 0.000 0.712 60 K HN 0.390 nan 8.250 nan 0.000 0.441 61 K N -0.108 120.305 120.400 0.023 0.000 2.032 61 K HA -0.174 4.214 4.320 0.113 0.000 0.209 61 K C 2.355 178.996 176.600 0.069 0.000 1.048 61 K CA 1.552 57.862 56.287 0.039 0.000 0.927 61 K CB -0.236 32.274 32.500 0.017 0.000 0.712 61 K HN 0.160 nan 8.250 nan 0.000 0.441 62 R N 0.934 121.459 120.500 0.042 0.000 2.083 62 R HA -0.157 4.251 4.340 0.113 0.000 0.237 62 R C 2.267 178.666 176.300 0.164 0.000 1.137 62 R CA 1.866 58.001 56.100 0.058 0.000 0.951 62 R CB -0.339 29.971 30.300 0.017 0.000 0.851 62 R HN 0.247 nan 8.270 nan 0.000 0.434 63 C N 0.504 119.892 119.300 0.146 0.000 2.466 63 C HA 0.016 4.544 4.460 0.113 0.000 0.278 63 C C 2.663 177.783 174.990 0.216 0.000 1.288 63 C CA 0.245 59.406 59.018 0.238 0.000 1.722 63 C CB -0.925 26.912 27.740 0.162 0.000 2.017 63 C HN 0.503 nan 8.230 nan 0.000 0.488 64 L N -0.170 121.134 121.223 0.135 0.000 1.990 64 L HA -0.252 4.156 4.340 0.113 0.000 0.213 64 L C 2.545 179.458 176.870 0.071 0.000 1.072 64 L CA 2.214 57.105 54.840 0.085 0.000 0.755 64 L CB -0.883 41.215 42.059 0.066 0.000 0.889 64 L HN 0.433 nan 8.230 nan 0.000 0.432 65 Y N 0.997 121.290 120.300 -0.011 0.000 2.151 65 Y HA -0.295 4.323 4.550 0.113 0.000 0.284 65 Y C 2.313 178.175 175.900 -0.062 0.000 1.166 65 Y CA 1.834 59.917 58.100 -0.028 0.000 1.163 65 Y CB -0.098 38.354 38.460 -0.012 0.000 0.974 65 Y HN 0.222 nan 8.280 nan 0.000 0.511 66 E N -0.606 119.667 120.200 0.122 0.000 2.511 66 E HA 0.083 4.501 4.350 0.113 0.000 0.196 66 E C 1.291 177.624 176.600 -0.444 0.000 1.066 66 E CA 0.532 56.886 56.400 -0.078 0.000 0.871 66 E CB -0.095 29.685 29.700 0.135 0.000 0.863 66 E HN 0.707 nan 8.360 nan 0.000 0.520 67 G N 0.890 109.468 108.800 -0.371 0.000 2.144 67 G HA2 -0.240 3.788 3.960 0.113 0.000 0.218 67 G HA3 -0.240 3.788 3.960 0.113 0.000 0.218 67 G C -0.450 174.203 174.900 -0.411 0.000 0.988 67 G CA -0.434 44.426 45.100 -0.401 0.000 0.659 67 G HN 0.172 nan 8.290 nan 0.000 0.522 68 Y N 0.848 121.140 120.300 -0.012 0.000 2.367 68 Y HA 0.544 5.163 4.550 0.114 0.000 0.342 68 Y C 1.011 176.903 175.900 -0.013 0.000 0.979 68 Y CA -1.210 56.883 58.100 -0.012 0.000 1.161 68 Y CB 1.190 39.644 38.460 -0.010 0.000 1.155 68 Y HN 0.026 nan 8.280 nan 0.000 0.503 69 N N 1.509 120.281 118.700 0.120 0.000 2.236 69 N HA -0.061 4.747 4.740 0.113 0.000 0.196 69 N C 0.244 175.786 175.510 0.053 0.000 1.114 69 N CA 0.152 53.240 53.050 0.063 0.000 0.859 69 N CB 0.113 38.619 38.487 0.031 0.000 0.982 69 N HN 0.604 nan 8.380 nan 0.000 0.493 70 N N 0.711 119.452 118.700 0.069 0.000 2.376 70 N HA 0.065 4.872 4.740 0.113 0.000 0.249 70 N C -0.434 175.068 175.510 -0.012 0.000 1.140 70 N CA -0.249 52.817 53.050 0.027 0.000 0.870 70 N CB 0.149 38.655 38.487 0.031 0.000 1.124 70 N HN 0.063 nan 8.380 nan 0.000 0.505 71 L N -0.194 121.018 121.223 -0.017 0.000 2.329 71 L HA 0.508 4.916 4.340 0.113 0.000 0.279 71 L C -0.738 176.073 176.870 -0.098 0.000 1.014 71 L CA -0.487 54.312 54.840 -0.067 0.000 0.814 71 L CB 2.083 44.107 42.059 -0.058 0.000 1.257 71 L HN 0.023 nan 8.230 nan 0.000 0.424 72 E N 3.411 123.507 120.200 -0.172 0.000 2.210 72 E HA 0.721 5.138 4.350 0.113 0.000 0.266 72 E C -1.624 174.687 176.600 -0.482 0.000 0.883 72 E CA -0.563 55.660 56.400 -0.296 0.000 0.761 72 E CB 2.032 31.559 29.700 -0.288 0.000 1.156 72 E HN 0.544 nan 8.360 nan 0.000 0.412 73 V N 4.912 124.525 119.914 -0.501 0.000 2.604 73 V HA 0.600 4.788 4.120 0.113 0.000 0.305 73 V C -0.903 174.924 176.094 -0.445 0.000 1.043 73 V CA -0.715 61.334 62.300 -0.418 0.000 0.888 73 V CB 1.423 33.140 31.823 -0.176 0.000 0.995 73 V HN 0.864 nan 8.190 nan 0.000 0.429 74 Y N 1.317 121.611 120.300 -0.010 0.000 2.442 74 Y HA 0.446 5.063 4.550 0.112 0.000 0.344 74 Y C 0.240 176.140 175.900 0.000 0.000 0.976 74 Y CA -0.808 57.293 58.100 0.001 0.000 1.040 74 Y CB 2.117 40.584 38.460 0.011 0.000 1.228 74 Y HN 0.598 nan 8.280 nan 0.000 0.451 75 E N 1.901 122.211 120.200 0.184 0.000 2.316 75 E HA 0.520 4.938 4.350 0.113 0.000 0.275 75 E C -0.132 176.524 176.600 0.093 0.000 1.029 75 E CA 0.036 56.496 56.400 0.100 0.000 0.871 75 E CB 0.703 30.445 29.700 0.071 0.000 1.022 75 E HN 0.910 nan 8.360 nan 0.000 0.418 76 G N 3.545 112.388 108.800 0.071 0.000 2.328 76 G HA2 0.131 4.158 3.960 0.113 0.000 0.299 76 G HA3 0.131 4.158 3.960 0.113 0.000 0.299 76 G C -1.649 173.283 174.900 0.054 0.000 1.435 76 G CA -0.582 44.554 45.100 0.060 0.000 0.865 76 G HN 0.654 nan 8.290 nan 0.000 0.601 77 D N -0.570 119.858 120.400 0.047 0.000 2.332 77 D HA 0.632 5.340 4.640 0.113 0.000 0.252 77 D C 1.417 177.764 176.300 0.077 0.000 1.050 77 D CA 0.217 54.243 54.000 0.044 0.000 0.970 77 D CB 1.747 42.561 40.800 0.023 0.000 1.141 77 D HN 0.781 nan 8.370 nan 0.000 0.485 78 A N 0.844 123.717 122.820 0.089 0.000 1.972 78 A HA -0.123 4.265 4.320 0.113 0.000 0.219 78 A C 1.927 179.564 177.584 0.089 0.000 1.169 78 A CA 1.051 53.196 52.037 0.180 0.000 0.635 78 A CB -0.765 18.333 19.000 0.164 0.000 0.810 78 A HN 0.624 nan 8.150 nan 0.000 0.446 79 I N -0.418 120.162 120.570 0.017 0.000 2.339 79 I HA -0.092 4.145 4.170 0.113 0.000 0.245 79 I C 2.038 178.113 176.117 -0.070 0.000 1.096 79 I CA 1.255 62.526 61.300 -0.048 0.000 1.408 79 I CB -1.245 36.746 38.000 -0.016 0.000 1.092 79 I HN 0.308 nan 8.210 nan 0.000 0.423 80 K N 0.337 120.722 120.400 -0.025 0.000 2.296 80 K HA 0.032 4.420 4.320 0.113 0.000 0.200 80 K C 0.438 177.025 176.600 -0.021 0.000 1.048 80 K CA 0.449 56.722 56.287 -0.023 0.000 0.966 80 K CB -0.149 32.346 32.500 -0.008 0.000 0.754 80 K HN 0.256 nan 8.250 nan 0.000 0.466 81 T N 2.389 116.948 114.554 0.008 0.000 2.814 81 T HA 0.119 4.537 4.350 0.113 0.000 0.297 81 T C 0.154 174.877 174.700 0.038 0.000 0.956 81 T CA -0.361 61.767 62.100 0.047 0.000 1.123 81 T CB 1.515 70.459 68.868 0.127 0.000 0.902 81 T HN -0.207 nan 8.240 nan 0.000 0.528 82 V N 5.210 125.146 119.914 0.037 0.000 2.529 82 V HA 0.084 4.272 4.120 0.113 0.000 0.292 82 V C 0.273 176.524 176.094 0.262 0.000 1.028 82 V CA -0.195 62.143 62.300 0.063 0.000 1.074 82 V CB -0.491 31.357 31.823 0.041 0.000 0.958 82 V HN 0.609 nan 8.190 nan 0.000 0.481 83 F N 6.863 126.893 119.950 0.133 0.000 2.443 83 F HA 0.419 5.011 4.527 0.109 0.000 0.353 83 F C -0.977 174.982 175.800 0.266 0.000 1.101 83 F CA -2.921 55.190 58.000 0.185 0.000 1.226 83 F CB 0.149 39.291 39.000 0.237 0.000 1.140 83 F HN 0.374 nan 8.300 nan 0.000 0.557 84 P HA 0.170 nan 4.420 nan 0.000 0.277 84 P C -0.996 176.565 177.300 0.435 0.000 1.271 84 P CA -0.675 62.627 63.100 0.335 0.000 0.795 84 P CB 0.956 32.809 31.700 0.254 0.000 1.101 85 K N 0.608 121.171 120.400 0.272 0.000 2.448 85 K HA 0.307 4.695 4.320 0.113 0.000 0.278 85 K C 0.045 176.777 176.600 0.220 0.000 1.009 85 K CA 0.464 56.872 56.287 0.202 0.000 0.995 85 K CB -0.236 32.311 32.500 0.077 0.000 0.917 85 K HN 0.475 nan 8.250 nan 0.000 0.481 86 F N -0.975 119.042 119.950 0.112 0.000 2.645 86 F HA 0.377 4.971 4.527 0.112 0.000 0.310 86 F C -0.153 175.675 175.800 0.048 0.000 1.102 86 F CA -1.060 56.943 58.000 0.005 0.000 0.952 86 F CB 1.256 40.173 39.000 -0.138 0.000 1.326 86 F HN 0.312 nan 8.300 nan 0.000 0.456 87 D N 0.692 121.178 120.400 0.144 0.000 2.431 87 D HA 0.172 4.880 4.640 0.113 0.000 0.235 87 D C -0.169 176.286 176.300 0.259 0.000 0.980 87 D CA 1.169 55.232 54.000 0.105 0.000 0.912 87 D CB 1.316 42.158 40.800 0.071 0.000 1.056 87 D HN 0.214 nan 8.370 nan 0.000 0.494 88 V N 1.085 121.175 119.914 0.293 0.000 2.588 88 V HA 0.270 4.458 4.120 0.113 0.000 0.304 88 V C -0.445 175.674 176.094 0.041 0.000 1.042 88 V CA -0.969 61.444 62.300 0.188 0.000 0.877 88 V CB 2.589 34.450 31.823 0.064 0.000 0.996 88 V HN 0.197 nan 8.190 nan 0.000 0.425 89 C N 4.089 123.289 119.300 -0.168 0.000 2.382 89 C HA 0.813 5.340 4.460 0.113 0.000 0.327 89 C C 0.482 175.276 174.990 -0.327 0.000 1.250 89 C CA 0.121 58.819 59.018 -0.534 0.000 1.707 89 C CB 0.765 27.951 27.740 -0.923 0.000 2.272 89 C HN 0.982 nan 8.230 nan 0.000 0.506 90 T N 3.831 118.189 114.554 -0.326 0.000 2.888 90 T HA 0.832 5.249 4.350 0.113 0.000 0.284 90 T C -0.537 173.996 174.700 -0.277 0.000 1.017 90 T CA -0.233 61.723 62.100 -0.240 0.000 1.022 90 T CB 1.576 70.338 68.868 -0.177 0.000 1.013 90 T HN 1.203 nan 8.240 nan 0.000 0.465 91 A N 2.600 125.275 122.820 -0.241 0.000 2.517 91 A HA 0.689 5.077 4.320 0.113 0.000 0.297 91 A C -1.139 176.313 177.584 -0.219 0.000 1.050 91 A CA -0.793 51.099 52.037 -0.240 0.000 0.694 91 A CB 1.302 20.141 19.000 -0.268 0.000 1.277 91 A HN 0.583 nan 8.150 nan 0.000 0.400 92 N N 1.235 119.842 118.700 -0.155 0.000 2.457 92 N HA 0.559 5.367 4.740 0.113 0.000 0.250 92 N C -1.062 174.379 175.510 -0.114 0.000 0.982 92 N CA -0.139 52.849 53.050 -0.104 0.000 0.941 92 N CB 0.806 39.281 38.487 -0.020 0.000 1.120 92 N HN 0.446 nan 8.380 nan 0.000 0.505 93 I N 3.455 123.933 120.570 -0.154 0.000 2.354 93 I HA 0.481 4.719 4.170 0.113 0.000 0.292 93 I C -1.910 174.169 176.117 -0.064 0.000 0.989 93 I CA -2.197 59.037 61.300 -0.110 0.000 1.188 93 I CB 0.704 38.624 38.000 -0.134 0.000 1.342 93 I HN 0.457 nan 8.210 nan 0.000 0.457 94 P HA 0.280 nan 4.420 nan 0.000 0.276 94 P C 1.057 178.321 177.300 -0.060 0.000 1.230 94 P CA 0.015 63.081 63.100 -0.056 0.000 0.776 94 P CB 0.200 31.873 31.700 -0.045 0.000 0.888 95 Y N 1.299 121.558 120.300 -0.068 0.000 2.193 95 Y HA -0.259 4.358 4.550 0.113 0.000 0.285 95 Y C 2.523 178.358 175.900 -0.108 0.000 1.166 95 Y CA 2.538 60.586 58.100 -0.087 0.000 1.181 95 Y CB -1.937 36.488 38.460 -0.057 0.000 0.976 95 Y HN 0.455 nan 8.280 nan 0.000 0.520 96 K N 1.361 121.719 120.400 -0.071 0.000 2.032 96 K HA -0.072 4.316 4.320 0.113 0.000 0.209 96 K C 1.844 178.404 176.600 -0.067 0.000 1.048 96 K CA 1.973 58.226 56.287 -0.057 0.000 0.927 96 K CB -1.335 31.142 32.500 -0.038 0.000 0.712 96 K HN 1.311 nan 8.250 nan 0.000 0.441 97 I N -2.467 118.064 120.570 -0.064 0.000 3.904 97 I HA 0.251 4.489 4.170 0.113 0.000 0.333 97 I C 1.627 177.709 176.117 -0.058 0.000 1.361 97 I CA 0.055 61.330 61.300 -0.041 0.000 1.116 97 I CB 0.672 38.667 38.000 -0.009 0.000 1.028 97 I HN 0.032 nan 8.210 nan 0.000 0.398 98 S N 1.001 116.583 115.700 -0.197 0.000 2.348 98 S HA -0.190 4.348 4.470 0.113 0.000 0.221 98 S C 2.073 176.502 174.600 -0.286 0.000 1.033 98 S CA 1.967 59.921 58.200 -0.410 0.000 1.010 98 S CB -0.295 62.120 63.200 -1.308 0.000 0.891 98 S HN 0.651 nan 8.310 nan 0.000 0.442 99 S N 1.565 117.170 115.700 -0.159 0.000 2.348 99 S HA -0.029 4.508 4.470 0.113 0.000 0.221 99 S C -0.823 173.877 174.600 0.168 0.000 1.033 99 S CA 1.264 59.564 58.200 0.167 0.000 1.010 99 S CB -1.126 62.183 63.200 0.182 0.000 0.891 99 S HN 0.298 nan 8.310 nan 0.000 0.442 100 P HA -0.074 nan 4.420 nan 0.000 0.216 100 P C 1.506 178.914 177.300 0.180 0.000 1.150 100 P CA 0.721 63.891 63.100 0.118 0.000 0.843 100 P CB -0.057 31.669 31.700 0.043 0.000 0.787 101 L N -1.218 120.099 121.223 0.157 0.000 2.072 101 L HA -0.090 4.318 4.340 0.113 0.000 0.205 101 L C 2.065 179.085 176.870 0.249 0.000 1.079 101 L CA 1.737 56.695 54.840 0.196 0.000 0.752 101 L CB -1.027 41.155 42.059 0.206 0.000 0.906 101 L HN -0.170 nan 8.230 nan 0.000 0.436 102 I N -0.567 120.173 120.570 0.284 0.000 2.226 102 I HA -0.304 3.933 4.170 0.113 0.000 0.245 102 I C 2.511 178.749 176.117 0.202 0.000 1.100 102 I CA 1.583 63.052 61.300 0.282 0.000 1.374 102 I CB -1.300 36.879 38.000 0.299 0.000 1.057 102 I HN 0.357 nan 8.210 nan 0.000 0.413 103 F N 1.991 121.989 119.950 0.079 0.000 2.126 103 F HA -0.265 4.327 4.527 0.108 0.000 0.299 103 F C 2.611 178.372 175.800 -0.064 0.000 1.096 103 F CA 2.072 60.060 58.000 -0.021 0.000 1.255 103 F CB -0.238 38.782 39.000 0.032 0.000 0.997 103 F HN -0.058 nan 8.300 nan 0.000 0.479 104 K N 0.334 120.784 120.400 0.084 0.000 2.057 104 K HA -0.116 4.271 4.320 0.113 0.000 0.206 104 K C 2.132 178.741 176.600 0.014 0.000 1.050 104 K CA 1.484 57.763 56.287 -0.012 0.000 0.935 104 K CB -0.251 32.246 32.500 -0.005 0.000 0.715 104 K HN 0.386 nan 8.250 nan 0.000 0.439 105 L N 0.804 122.111 121.223 0.141 0.000 2.056 105 L HA -0.167 4.240 4.340 0.113 0.000 0.207 105 L C 2.342 179.375 176.870 0.271 0.000 1.078 105 L CA 1.021 56.045 54.840 0.306 0.000 0.749 105 L CB -0.314 41.942 42.059 0.327 0.000 0.901 105 L HN 0.216 nan 8.230 nan 0.000 0.433 106 I N -0.752 119.806 120.570 -0.020 0.000 2.208 106 I HA -0.286 3.952 4.170 0.113 0.000 0.245 106 I C 2.357 178.258 176.117 -0.361 0.000 1.097 106 I CA 1.265 62.394 61.300 -0.284 0.000 1.363 106 I CB -0.182 37.363 38.000 -0.757 0.000 1.051 106 I HN 0.150 nan 8.210 nan 0.000 0.413 107 S N -1.593 113.797 115.700 -0.517 0.000 2.522 107 S HA -0.099 4.439 4.470 0.113 0.000 0.227 107 S C 0.740 175.256 174.600 -0.140 0.000 0.986 107 S CA 0.079 58.017 58.200 -0.437 0.000 0.929 107 S CB -0.550 62.270 63.200 -0.634 0.000 0.769 107 S HN 0.440 nan 8.310 nan 0.000 0.529 108 H N 2.565 121.594 119.070 -0.070 0.000 2.848 108 H HA 0.268 4.893 4.556 0.114 0.000 0.341 108 H C 0.218 175.520 175.328 -0.043 0.000 1.060 108 H CA 0.359 56.428 56.048 0.036 0.000 1.444 108 H CB 0.362 30.277 29.762 0.256 0.000 1.446 108 H HN -0.075 nan 8.280 nan 0.000 0.583 109 R N 5.169 125.285 120.500 -0.640 0.000 2.686 109 R HA 0.321 4.729 4.340 0.113 0.000 0.283 109 R C -2.492 173.449 176.300 -0.598 0.000 0.978 109 R CA -2.051 53.761 56.100 -0.481 0.000 0.897 109 R CB 1.310 31.447 30.300 -0.272 0.000 1.192 109 R HN 0.664 nan 8.270 nan 0.000 0.457 110 P HA 0.263 nan 4.420 nan 0.000 0.277 110 P C -0.058 177.110 177.300 -0.219 0.000 1.271 110 P CA -0.599 62.358 63.100 -0.239 0.000 0.795 110 P CB 0.794 32.396 31.700 -0.162 0.000 1.101 111 L N 0.639 121.687 121.223 -0.293 0.000 2.485 111 L HA 0.087 4.495 4.340 0.113 0.000 0.275 111 L C 0.894 177.592 176.870 -0.287 0.000 1.207 111 L CA -0.053 54.540 54.840 -0.411 0.000 0.855 111 L CB -0.518 41.200 42.059 -0.569 0.000 1.114 111 L HN 0.393 nan 8.230 nan 0.000 0.485 112 F N 0.716 120.510 119.950 -0.260 0.000 2.457 112 F HA 0.477 5.069 4.527 0.109 0.000 0.330 112 F C 0.908 176.644 175.800 -0.107 0.000 1.069 112 F CA -1.111 56.732 58.000 -0.262 0.000 1.009 112 F CB 0.636 39.388 39.000 -0.413 0.000 1.276 112 F HN 0.255 nan 8.300 nan 0.000 0.492 113 K N 0.163 120.661 120.400 0.164 0.000 2.128 113 K HA 0.195 4.582 4.320 0.113 0.000 0.202 113 K C -0.102 176.604 176.600 0.177 0.000 1.050 113 K CA 1.171 57.505 56.287 0.078 0.000 0.966 113 K CB 0.111 32.656 32.500 0.076 0.000 0.759 113 K HN 0.746 nan 8.250 nan 0.000 0.454 114 C N -1.075 118.477 119.300 0.421 0.000 3.307 114 C HA 0.780 5.307 4.460 0.113 0.000 0.333 114 C C -1.808 173.426 174.990 0.406 0.000 1.291 114 C CA -0.865 58.394 59.018 0.401 0.000 1.273 114 C CB 1.303 29.155 27.740 0.187 0.000 1.580 114 C HN 0.283 nan 8.230 nan 0.000 0.481 115 A N 2.373 125.383 122.820 0.318 0.000 2.398 115 A HA 0.794 5.182 4.320 0.113 0.000 0.301 115 A C -1.341 176.288 177.584 0.076 0.000 1.041 115 A CA -0.407 51.680 52.037 0.083 0.000 0.711 115 A CB 1.583 20.585 19.000 0.003 0.000 1.240 115 A HN 1.654 nan 8.150 nan 0.000 0.420 116 V N 3.742 123.649 119.914 -0.011 0.000 2.326 116 V HA 0.474 4.662 4.120 0.113 0.000 0.281 116 V C -0.557 175.486 176.094 -0.085 0.000 1.015 116 V CA -0.102 62.192 62.300 -0.011 0.000 0.823 116 V CB 0.655 32.470 31.823 -0.014 0.000 1.009 116 V HN 0.722 nan 8.190 nan 0.000 0.436 117 L N 5.053 126.219 121.223 -0.095 0.000 2.385 117 L HA 0.638 5.045 4.340 0.113 0.000 0.273 117 L C -0.380 176.275 176.870 -0.360 0.000 0.990 117 L CA -0.471 54.184 54.840 -0.308 0.000 0.821 117 L CB 2.257 44.090 42.059 -0.376 0.000 1.279 117 L HN 0.554 nan 8.230 nan 0.000 0.412 118 M N 3.206 122.556 119.600 -0.417 0.000 2.113 118 M HA 0.535 5.083 4.480 0.113 0.000 0.352 118 M C -1.618 174.457 176.300 -0.375 0.000 1.170 118 M CA -0.174 54.985 55.300 -0.234 0.000 1.053 118 M CB 0.710 33.274 32.600 -0.059 0.000 1.601 118 M HN 0.363 nan 8.290 nan 0.000 0.459 119 F N 1.526 121.540 119.950 0.106 0.000 2.579 119 F HA 0.417 4.997 4.527 0.088 0.000 0.324 119 F C 0.281 176.136 175.800 0.092 0.000 1.058 119 F CA -0.656 57.399 58.000 0.092 0.000 0.944 119 F CB 1.459 40.594 39.000 0.226 0.000 1.245 119 F HN 0.469 nan 8.300 nan 0.000 0.477 120 Q N 1.675 121.640 119.800 0.275 0.000 2.333 120 Q HA -0.054 4.353 4.340 0.113 0.000 0.299 120 Q C 1.415 177.547 176.000 0.220 0.000 1.067 120 Q CA 0.339 56.245 55.803 0.172 0.000 0.943 120 Q CB 0.793 29.595 28.738 0.106 0.000 1.233 120 Q HN 0.638 nan 8.270 nan 0.000 0.401 121 K N 2.635 123.130 120.400 0.157 0.000 2.052 121 K HA -0.321 4.067 4.320 0.113 0.000 0.215 121 K C 1.607 178.287 176.600 0.134 0.000 1.053 121 K CA 2.284 58.657 56.287 0.143 0.000 0.934 121 K CB 0.050 32.612 32.500 0.103 0.000 0.717 121 K HN 0.670 nan 8.250 nan 0.000 0.450 122 E N -0.777 119.496 120.200 0.122 0.000 2.106 122 E HA -0.188 4.229 4.350 0.113 0.000 0.192 122 E C 1.869 178.526 176.600 0.095 0.000 0.984 122 E CA 1.021 57.477 56.400 0.094 0.000 0.806 122 E CB -0.146 29.603 29.700 0.082 0.000 0.750 122 E HN 0.372 nan 8.360 nan 0.000 0.458 123 F N 0.838 120.784 119.950 -0.006 0.000 2.113 123 F HA -0.092 4.476 4.527 0.067 0.000 0.297 123 F C 2.106 177.848 175.800 -0.097 0.000 1.103 123 F CA 1.536 59.489 58.000 -0.079 0.000 1.248 123 F CB -0.378 38.547 39.000 -0.124 0.000 0.999 123 F HN 0.080 nan 8.300 nan 0.000 0.475 124 A N -0.033 122.899 122.820 0.187 0.000 1.940 124 A HA -0.231 4.157 4.320 0.113 0.000 0.219 124 A C 2.072 179.670 177.584 0.023 0.000 1.176 124 A CA 1.984 54.104 52.037 0.138 0.000 0.631 124 A CB -0.926 18.242 19.000 0.280 0.000 0.814 124 A HN 0.557 nan 8.150 nan 0.000 0.446 125 E N -0.539 119.679 120.200 0.030 0.000 2.110 125 E HA -0.198 4.220 4.350 0.113 0.000 0.193 125 E C 2.312 178.889 176.600 -0.038 0.000 0.988 125 E CA 1.188 57.597 56.400 0.015 0.000 0.804 125 E CB -0.131 29.588 29.700 0.033 0.000 0.745 125 E HN 0.593 nan 8.360 nan 0.000 0.458 126 R N 0.146 120.570 120.500 -0.126 0.000 2.073 126 R HA -0.110 4.297 4.340 0.113 0.000 0.234 126 R C 2.392 178.560 176.300 -0.219 0.000 1.134 126 R CA 1.573 57.556 56.100 -0.195 0.000 0.952 126 R CB -0.307 29.790 30.300 -0.340 0.000 0.850 126 R HN 0.201 nan 8.270 nan 0.000 0.433 127 M N 0.438 119.856 119.600 -0.303 0.000 2.149 127 M HA -0.164 4.384 4.480 0.113 0.000 0.261 127 M C 1.829 178.101 176.300 -0.047 0.000 1.064 127 M CA 1.585 56.764 55.300 -0.202 0.000 1.102 127 M CB -0.131 32.358 32.600 -0.185 0.000 1.369 127 M HN 0.135 nan 8.290 nan 0.000 0.408 128 L N -0.311 120.907 121.223 -0.008 0.000 2.592 128 L HA 0.239 4.646 4.340 0.113 0.000 0.227 128 L C 1.023 177.936 176.870 0.071 0.000 1.127 128 L CA -0.844 54.026 54.840 0.049 0.000 0.884 128 L CB -0.396 41.700 42.059 0.061 0.000 1.065 128 L HN 0.107 nan 8.230 nan 0.000 0.457 129 A N 0.556 123.421 122.820 0.075 0.000 2.555 129 A HA 0.027 4.414 4.320 0.113 0.000 0.233 129 A C -0.003 177.706 177.584 0.209 0.000 1.060 129 A CA 0.116 52.240 52.037 0.144 0.000 0.759 129 A CB -0.206 18.902 19.000 0.180 0.000 0.995 129 A HN 0.454 nan 8.150 nan 0.000 0.506 130 N N 0.051 118.819 118.700 0.113 0.000 2.518 130 N HA 0.401 5.209 4.740 0.113 0.000 0.283 130 N C -0.574 174.777 175.510 -0.265 0.000 1.119 130 N CA -0.752 52.292 53.050 -0.010 0.000 0.983 130 N CB 1.355 39.827 38.487 -0.025 0.000 1.139 130 N HN 0.424 nan 8.380 nan 0.000 0.465 131 V N 1.825 121.413 119.914 -0.544 0.000 2.644 131 V HA 0.103 4.290 4.120 0.113 0.000 0.305 131 V C 1.547 177.315 176.094 -0.543 0.000 1.053 131 V CA 1.419 63.071 62.300 -1.079 0.000 1.186 131 V CB -0.098 31.395 31.823 -0.550 0.000 0.895 131 V HN 1.099 nan 8.190 nan 0.000 0.490 132 G N 3.578 112.097 108.800 -0.469 0.000 2.234 132 G HA2 -0.196 3.832 3.960 0.113 0.000 0.235 132 G HA3 -0.196 3.832 3.960 0.113 0.000 0.235 132 G C -0.034 174.834 174.900 -0.053 0.000 0.997 132 G CA 0.077 45.085 45.100 -0.154 0.000 0.623 132 G HN 0.680 nan 8.290 nan 0.000 0.514 133 D N 0.562 120.938 120.400 -0.040 0.000 2.372 133 D HA 0.544 5.252 4.640 0.113 0.000 0.243 133 D C 1.506 177.867 176.300 0.102 0.000 1.121 133 D CA 0.390 54.411 54.000 0.036 0.000 0.898 133 D CB 1.289 42.116 40.800 0.044 0.000 1.202 133 D HN 0.047 nan 8.370 nan 0.000 0.428 134 S N 0.846 116.593 115.700 0.079 0.000 2.469 134 S HA -0.147 4.390 4.470 0.113 0.000 0.238 134 S C 1.337 176.001 174.600 0.106 0.000 0.998 134 S CA 0.473 58.727 58.200 0.090 0.000 0.957 134 S CB -0.191 63.043 63.200 0.056 0.000 0.764 134 S HN 0.520 nan 8.310 nan 0.000 0.514 135 N N 0.129 118.892 118.700 0.105 0.000 2.270 135 N HA -0.048 4.760 4.740 0.113 0.000 0.198 135 N C -0.151 175.423 175.510 0.106 0.000 1.117 135 N CA -0.282 52.816 53.050 0.080 0.000 0.845 135 N CB -0.469 38.044 38.487 0.044 0.000 0.980 135 N HN 0.389 nan 8.380 nan 0.000 0.486 136 Y N 2.626 122.949 120.300 0.038 0.000 2.402 136 Y HA 0.345 4.958 4.550 0.104 0.000 0.333 136 Y C 0.297 176.250 175.900 0.090 0.000 1.076 136 Y CA -0.511 57.620 58.100 0.052 0.000 1.299 136 Y CB 0.466 38.986 38.460 0.100 0.000 1.197 136 Y HN 0.207 nan 8.280 nan 0.000 0.517 137 S N 4.829 120.269 115.700 -0.433 0.000 2.794 137 S HA 0.397 4.934 4.470 0.113 0.000 0.299 137 S C 0.734 174.643 174.600 -1.151 0.000 1.179 137 S CA -0.897 56.975 58.200 -0.546 0.000 0.838 137 S CB 1.622 64.646 63.200 -0.293 0.000 1.206 137 S HN 0.797 nan 8.310 nan 0.000 0.523 138 R N -0.498 119.245 120.500 -1.262 0.000 2.103 138 R HA -0.129 4.279 4.340 0.113 0.000 0.242 138 R C 2.163 178.126 176.300 -0.561 0.000 1.142 138 R CA 1.886 57.351 56.100 -1.058 0.000 0.960 138 R CB -0.791 29.113 30.300 -0.661 0.000 0.858 138 R HN 0.643 nan 8.270 nan 0.000 0.439 139 L N 0.830 121.813 121.223 -0.399 0.000 2.012 139 L HA -0.182 4.226 4.340 0.113 0.000 0.210 139 L C 1.922 178.646 176.870 -0.242 0.000 1.073 139 L CA 2.478 57.172 54.840 -0.244 0.000 0.748 139 L CB -0.865 41.022 42.059 -0.287 0.000 0.891 139 L HN 0.233 nan 8.230 nan 0.000 0.431 140 T N 0.223 114.565 114.554 -0.353 0.000 2.665 140 T HA -0.227 4.190 4.350 0.113 0.000 0.268 140 T C 1.976 176.555 174.700 -0.203 0.000 1.035 140 T CA 2.315 64.240 62.100 -0.292 0.000 1.151 140 T CB -0.523 68.093 68.868 -0.419 0.000 0.862 140 T HN 0.400 nan 8.240 nan 0.000 0.438 141 I N 1.269 121.645 120.570 -0.323 0.000 2.353 141 I HA -0.129 4.109 4.170 0.113 0.000 0.248 141 I C 2.398 178.602 176.117 0.146 0.000 1.119 141 I CA 0.759 62.002 61.300 -0.094 0.000 1.417 141 I CB -0.470 37.384 38.000 -0.243 0.000 1.078 141 I HN 0.158 nan 8.210 nan 0.000 0.421 142 N N 0.960 119.759 118.700 0.164 0.000 2.069 142 N HA -0.147 4.661 4.740 0.113 0.000 0.191 142 N C 1.955 177.670 175.510 0.342 0.000 1.031 142 N CA 1.212 54.521 53.050 0.432 0.000 0.852 142 N CB -0.653 38.097 38.487 0.438 0.000 1.018 142 N HN 0.131 nan 8.380 nan 0.000 0.423 143 V N 1.387 121.414 119.914 0.187 0.000 2.295 143 V HA -0.207 3.981 4.120 0.113 0.000 0.246 143 V C 2.166 178.342 176.094 0.136 0.000 1.049 143 V CA 1.560 63.960 62.300 0.167 0.000 1.024 143 V CB -0.359 31.519 31.823 0.091 0.000 0.648 143 V HN 0.318 nan 8.190 nan 0.000 0.447 144 K N -0.545 119.910 120.400 0.091 0.000 2.097 144 K HA -0.159 4.228 4.320 0.113 0.000 0.205 144 K C 2.060 178.653 176.600 -0.011 0.000 1.050 144 K CA 1.270 57.598 56.287 0.068 0.000 0.938 144 K CB -0.340 32.220 32.500 0.100 0.000 0.718 144 K HN 0.281 nan 8.250 nan 0.000 0.442 145 L N 0.189 121.349 121.223 -0.105 0.000 1.994 145 L HA -0.135 4.273 4.340 0.113 0.000 0.208 145 L C 1.702 178.256 176.870 -0.527 0.000 1.071 145 L CA 1.859 56.423 54.840 -0.459 0.000 0.745 145 L CB -0.368 41.101 42.059 -0.983 0.000 0.892 145 L HN 0.034 nan 8.230 nan 0.000 0.431 146 F N -1.207 118.615 119.950 -0.213 0.000 2.569 146 F HA 0.144 4.736 4.527 0.108 0.000 0.295 146 F C 1.101 176.869 175.800 -0.055 0.000 1.115 146 F CA -0.285 57.529 58.000 -0.310 0.000 1.450 146 F CB -0.317 38.423 39.000 -0.433 0.000 1.107 146 F HN 0.043 nan 8.300 nan 0.000 0.563 147 C N -0.362 119.027 119.300 0.148 0.000 2.898 147 C HA 0.705 5.233 4.460 0.113 0.000 0.304 147 C C 0.375 175.426 174.990 0.102 0.000 1.237 147 C CA -1.660 57.447 59.018 0.148 0.000 1.529 147 C CB 0.844 28.702 27.740 0.197 0.000 2.021 147 C HN 0.193 nan 8.230 nan 0.000 0.474 148 K N 0.669 121.126 120.400 0.094 0.000 2.349 148 K HA 0.598 4.985 4.320 0.113 0.000 0.288 148 K C -0.362 176.304 176.600 0.110 0.000 1.058 148 K CA -0.158 56.181 56.287 0.087 0.000 0.953 148 K CB 0.044 32.586 32.500 0.071 0.000 0.997 148 K HN 1.426 nan 8.250 nan 0.000 0.477 149 V N -0.174 119.806 119.914 0.110 0.000 2.547 149 V HA 0.914 5.102 4.120 0.113 0.000 0.299 149 V C 0.031 176.190 176.094 0.109 0.000 1.040 149 V CA 0.051 62.425 62.300 0.124 0.000 0.913 149 V CB 1.211 33.111 31.823 0.129 0.000 0.992 149 V HN 1.132 nan 8.190 nan 0.000 0.449 150 T N 0.863 115.487 114.554 0.117 0.000 2.900 150 T HA 0.537 4.955 4.350 0.113 0.000 0.303 150 T C -0.839 173.929 174.700 0.112 0.000 1.142 150 T CA -0.872 61.290 62.100 0.104 0.000 1.007 150 T CB 1.951 70.875 68.868 0.093 0.000 1.156 150 T HN 1.021 nan 8.240 nan 0.000 0.490 151 K N 1.616 122.076 120.400 0.100 0.000 2.227 151 K HA 0.544 4.932 4.320 0.113 0.000 0.280 151 K C 0.429 177.086 176.600 0.094 0.000 1.041 151 K CA -0.709 55.639 56.287 0.102 0.000 0.905 151 K CB 1.002 33.555 32.500 0.089 0.000 1.068 151 K HN 0.479 nan 8.250 nan 0.000 0.470 152 V N 3.379 123.351 119.914 0.097 0.000 2.341 152 V HA -0.042 4.145 4.120 0.113 0.000 0.240 152 V C 0.593 176.728 176.094 0.069 0.000 1.035 152 V CA 0.952 63.305 62.300 0.089 0.000 1.033 152 V CB -0.227 31.648 31.823 0.088 0.000 0.678 152 V HN 1.068 nan 8.190 nan 0.000 0.464 153 C N -1.622 117.718 119.300 0.067 0.000 3.292 153 C HA 0.486 5.014 4.460 0.113 0.000 0.338 153 C C -1.062 173.967 174.990 0.065 0.000 1.323 153 C CA -1.487 57.563 59.018 0.053 0.000 1.232 153 C CB 0.678 28.438 27.740 0.033 0.000 1.517 153 C HN 0.341 nan 8.230 nan 0.000 0.470 154 N N 0.313 119.048 118.700 0.059 0.000 2.525 154 N HA 0.526 5.334 4.740 0.113 0.000 0.271 154 N C -0.791 174.758 175.510 0.064 0.000 1.194 154 N CA -0.093 52.999 53.050 0.070 0.000 0.964 154 N CB 1.472 39.996 38.487 0.061 0.000 1.126 154 N HN 0.705 nan 8.380 nan 0.000 0.452 155 V N 2.011 121.983 119.914 0.098 0.000 2.376 155 V HA 0.181 4.369 4.120 0.113 0.000 0.287 155 V C 0.426 176.615 176.094 0.158 0.000 1.015 155 V CA -1.094 61.262 62.300 0.094 0.000 0.834 155 V CB 1.204 33.094 31.823 0.112 0.000 1.001 155 V HN 0.595 nan 8.190 nan 0.000 0.428 156 N N 4.096 122.855 118.700 0.097 0.000 2.492 156 N HA 0.065 4.873 4.740 0.113 0.000 0.260 156 N C 1.650 177.282 175.510 0.203 0.000 1.215 156 N CA -0.187 52.932 53.050 0.116 0.000 0.923 156 N CB 1.124 39.647 38.487 0.061 0.000 1.092 156 N HN 0.783 nan 8.380 nan 0.000 0.448 157 R N 1.289 121.917 120.500 0.214 0.000 2.154 157 R HA -0.183 4.224 4.340 0.113 0.000 0.248 157 R C 1.503 177.962 176.300 0.266 0.000 1.155 157 R CA 2.087 58.351 56.100 0.273 0.000 0.979 157 R CB -0.706 29.670 30.300 0.126 0.000 0.869 157 R HN 0.596 nan 8.270 nan 0.000 0.452 158 S N 0.074 115.857 115.700 0.139 0.000 2.507 158 S HA 0.004 4.541 4.470 0.113 0.000 0.235 158 S C 1.582 176.204 174.600 0.037 0.000 0.988 158 S CA 0.962 59.211 58.200 0.081 0.000 0.944 158 S CB 0.054 63.279 63.200 0.043 0.000 0.762 158 S HN 0.347 nan 8.310 nan 0.000 0.526 159 S N 0.712 116.404 115.700 -0.012 0.000 2.603 159 S HA 0.364 4.902 4.470 0.113 0.000 0.220 159 S C -0.326 174.038 174.600 -0.393 0.000 0.967 159 S CA -0.063 58.003 58.200 -0.223 0.000 0.920 159 S CB -0.276 62.727 63.200 -0.329 0.000 0.773 159 S HN 0.552 nan 8.310 nan 0.000 0.529 160 F N 1.570 121.517 119.950 -0.005 0.000 2.522 160 F HA 0.484 5.073 4.527 0.104 0.000 0.324 160 F C 0.301 176.097 175.800 -0.007 0.000 1.077 160 F CA -1.250 56.745 58.000 -0.008 0.000 0.944 160 F CB 0.942 39.938 39.000 -0.007 0.000 1.175 160 F HN -0.145 nan 8.300 nan 0.000 0.468 161 N N 3.852 122.659 118.700 0.178 0.000 2.479 161 N HA 0.359 5.166 4.740 0.113 0.000 0.261 161 N C -3.051 172.513 175.510 0.090 0.000 0.979 161 N CA -1.968 51.141 53.050 0.098 0.000 0.930 161 N CB 1.801 40.317 38.487 0.049 0.000 1.172 161 N HN 0.209 nan 8.380 nan 0.000 0.499 162 P HA 0.396 nan 4.420 nan 0.000 0.276 162 P C -2.848 174.504 177.300 0.086 0.000 1.244 162 P CA -1.406 61.731 63.100 0.061 0.000 0.801 162 P CB 0.133 31.852 31.700 0.032 0.000 1.006 163 P HA 0.148 nan 4.420 nan 0.000 0.267 163 P C -1.880 175.439 177.300 0.031 0.000 1.205 163 P CA -0.673 62.488 63.100 0.102 0.000 0.765 163 P CB -0.874 30.876 31.700 0.084 0.000 0.828 164 P HA 0.146 nan 4.420 nan 0.000 0.286 164 P C 0.417 177.698 177.300 -0.032 0.000 1.293 164 P CA -0.100 62.952 63.100 -0.080 0.000 0.770 164 P CB 0.559 32.131 31.700 -0.213 0.000 1.206 165 K N -1.023 119.354 120.400 -0.037 0.000 2.374 165 K HA 0.373 4.761 4.320 0.113 0.000 0.196 165 K C 0.786 177.382 176.600 -0.007 0.000 1.023 165 K CA 0.634 56.913 56.287 -0.013 0.000 1.103 165 K CB -0.683 31.810 32.500 -0.012 0.000 0.848 165 K HN 0.477 nan 8.250 nan 0.000 0.528 166 V N -2.590 117.311 119.914 -0.020 0.000 3.130 166 V HA 0.560 4.748 4.120 0.113 0.000 0.310 166 V C -1.584 174.514 176.094 0.007 0.000 1.158 166 V CA -1.514 60.786 62.300 -0.000 0.000 1.029 166 V CB 2.052 33.876 31.823 0.001 0.000 1.057 166 V HN 0.186 nan 8.190 nan 0.000 0.436 167 D N 0.809 121.238 120.400 0.047 0.000 2.388 167 D HA 0.660 5.368 4.640 0.113 0.000 0.254 167 D C -0.279 176.084 176.300 0.105 0.000 1.111 167 D CA -0.180 53.876 54.000 0.093 0.000 0.993 167 D CB 1.963 42.822 40.800 0.098 0.000 1.118 167 D HN 0.665 nan 8.370 nan 0.000 0.502 168 S N -0.509 115.295 115.700 0.174 0.000 2.715 168 S HA 0.695 5.232 4.470 0.113 0.000 0.307 168 S C -0.694 174.015 174.600 0.182 0.000 1.119 168 S CA -0.694 57.619 58.200 0.189 0.000 0.937 168 S CB 2.033 65.390 63.200 0.263 0.000 1.150 168 S HN 0.210 nan 8.310 nan 0.000 0.521 169 V N 1.709 121.738 119.914 0.192 0.000 2.777 169 V HA 0.454 4.642 4.120 0.113 0.000 0.306 169 V C -1.153 175.045 176.094 0.174 0.000 1.112 169 V CA -0.531 61.872 62.300 0.171 0.000 0.917 169 V CB 1.809 33.737 31.823 0.174 0.000 1.018 169 V HN 0.748 nan 8.190 nan 0.000 0.426 170 I N 5.211 125.856 120.570 0.125 0.000 2.331 170 I HA 0.571 4.809 4.170 0.113 0.000 0.292 170 I C -0.067 176.128 176.117 0.129 0.000 0.998 170 I CA -0.669 60.688 61.300 0.095 0.000 1.267 170 I CB 1.644 39.675 38.000 0.052 0.000 1.386 170 I HN 0.513 nan 8.210 nan 0.000 0.476 171 V N 3.046 123.056 119.914 0.160 0.000 2.815 171 V HA 0.609 4.796 4.120 0.113 0.000 0.314 171 V C -0.574 175.613 176.094 0.154 0.000 1.064 171 V CA -0.928 61.483 62.300 0.185 0.000 0.952 171 V CB 1.875 33.862 31.823 0.274 0.000 1.020 171 V HN 0.760 nan 8.190 nan 0.000 0.439 172 K N 2.859 123.348 120.400 0.149 0.000 2.244 172 K HA 0.711 5.098 4.320 0.113 0.000 0.260 172 K C -1.454 175.250 176.600 0.173 0.000 0.951 172 K CA -0.773 55.599 56.287 0.143 0.000 0.826 172 K CB 1.639 34.208 32.500 0.115 0.000 1.108 172 K HN 0.851 nan 8.250 nan 0.000 0.433 173 L N 6.256 127.606 121.223 0.213 0.000 2.313 173 L HA 0.504 4.912 4.340 0.113 0.000 0.283 173 L C -0.455 176.559 176.870 0.240 0.000 1.013 173 L CA -0.875 54.114 54.840 0.248 0.000 0.816 173 L CB 1.503 43.770 42.059 0.347 0.000 1.236 173 L HN 0.579 nan 8.230 nan 0.000 0.419 174 I N 4.662 125.329 120.570 0.162 0.000 2.405 174 I HA 0.300 4.538 4.170 0.113 0.000 0.280 174 I C -2.230 173.923 176.117 0.061 0.000 1.027 174 I CA -1.945 59.417 61.300 0.102 0.000 1.161 174 I CB 1.762 39.809 38.000 0.077 0.000 1.300 174 I HN 0.245 nan 8.210 nan 0.000 0.463 175 P HA 0.012 nan 4.420 nan 0.000 0.265 175 P C -0.891 176.454 177.300 0.076 0.000 1.187 175 P CA 0.051 63.150 63.100 -0.002 0.000 0.766 175 P CB 0.430 31.910 31.700 -0.367 0.000 0.820 176 K N 2.931 123.460 120.400 0.214 0.000 2.281 176 K HA 0.078 4.466 4.320 0.113 0.000 0.272 176 K C 1.345 178.103 176.600 0.262 0.000 1.048 176 K CA -0.260 56.117 56.287 0.149 0.000 0.898 176 K CB 1.037 33.580 32.500 0.072 0.000 1.128 176 K HN 0.513 nan 8.250 nan 0.000 0.460 177 E N 1.620 121.906 120.200 0.143 0.000 2.118 177 E HA -0.243 4.175 4.350 0.113 0.000 0.195 177 E C 1.267 178.002 176.600 0.224 0.000 0.992 177 E CA 1.984 58.475 56.400 0.152 0.000 0.804 177 E CB -0.033 29.675 29.700 0.013 0.000 0.741 177 E HN 0.483 nan 8.360 nan 0.000 0.458 178 S N 0.378 116.152 115.700 0.123 0.000 2.447 178 S HA -0.049 4.489 4.470 0.113 0.000 0.233 178 S C 2.081 176.709 174.600 0.047 0.000 1.006 178 S CA 0.948 59.192 58.200 0.074 0.000 0.957 178 S CB -0.159 63.055 63.200 0.023 0.000 0.773 178 S HN 0.201 nan 8.310 nan 0.000 0.507 179 S N 1.177 116.881 115.700 0.006 0.000 2.423 179 S HA 0.153 4.691 4.470 0.113 0.000 0.231 179 S C 0.957 175.454 174.600 -0.172 0.000 1.014 179 S CA 0.764 58.811 58.200 -0.255 0.000 0.965 179 S CB -0.527 62.380 63.200 -0.488 0.000 0.785 179 S HN 0.643 nan 8.310 nan 0.000 0.495 180 F N 1.268 121.295 119.950 0.130 0.000 2.771 180 F HA 0.164 4.757 4.527 0.111 0.000 0.299 180 F C 1.563 177.432 175.800 0.116 0.000 1.177 180 F CA 0.288 58.399 58.000 0.185 0.000 1.450 180 F CB -0.466 38.578 39.000 0.074 0.000 1.114 180 F HN 0.151 nan 8.300 nan 0.000 0.587 181 L N -0.670 120.658 121.223 0.175 0.000 2.275 181 L HA -0.073 4.335 4.340 0.113 0.000 0.215 181 L C 0.892 177.826 176.870 0.107 0.000 1.119 181 L CA 0.509 55.421 54.840 0.120 0.000 0.790 181 L CB -0.987 41.117 42.059 0.075 0.000 0.919 181 L HN -0.056 nan 8.230 nan 0.000 0.443 182 T N 1.018 115.609 114.554 0.062 0.000 2.916 182 T HA -0.040 4.378 4.350 0.113 0.000 0.303 182 T C 0.551 175.373 174.700 0.203 0.000 1.025 182 T CA -0.203 61.930 62.100 0.054 0.000 1.142 182 T CB 0.317 69.050 68.868 -0.224 0.000 0.947 182 T HN 0.064 nan 8.240 nan 0.000 0.544 183 N N 2.668 121.506 118.700 0.230 0.000 2.406 183 N HA 0.003 4.811 4.740 0.113 0.000 0.269 183 N C 0.669 176.393 175.510 0.357 0.000 1.210 183 N CA -0.502 52.717 53.050 0.281 0.000 0.966 183 N CB -0.388 38.260 38.487 0.269 0.000 1.293 183 N HN 0.595 nan 8.380 nan 0.000 0.491 184 F N 3.669 123.770 119.950 0.252 0.000 2.120 184 F HA -0.236 4.357 4.527 0.109 0.000 0.300 184 F C 1.478 177.484 175.800 0.343 0.000 1.095 184 F CA 1.670 59.853 58.000 0.305 0.000 1.249 184 F CB 0.200 39.270 39.000 0.117 0.000 0.995 184 F HN 0.444 nan 8.300 nan 0.000 0.480 185 D N 0.295 120.863 120.400 0.280 0.000 2.104 185 D HA -0.189 4.519 4.640 0.113 0.000 0.194 185 D C 2.196 178.582 176.300 0.143 0.000 0.994 185 D CA 1.694 55.815 54.000 0.201 0.000 0.830 185 D CB -0.513 40.458 40.800 0.285 0.000 0.959 185 D HN 0.493 nan 8.370 nan 0.000 0.452 186 E N 0.018 120.358 120.200 0.232 0.000 2.051 186 E HA -0.149 4.269 4.350 0.113 0.000 0.192 186 E C 2.082 178.776 176.600 0.157 0.000 0.991 186 E CA 0.403 56.972 56.400 0.281 0.000 0.799 186 E CB -0.252 29.674 29.700 0.376 0.000 0.748 186 E HN 0.457 nan 8.360 nan 0.000 0.449 187 W N 2.399 123.666 121.300 -0.054 0.000 2.317 187 W HA -0.271 4.454 4.660 0.107 0.000 0.318 187 W C 1.680 178.022 176.519 -0.295 0.000 1.227 187 W CA 2.075 59.330 57.345 -0.150 0.000 1.269 187 W CB -0.298 29.110 29.460 -0.087 0.000 1.155 187 W HN 0.077 nan 8.180 nan 0.000 0.484 188 D N 0.180 120.370 120.400 -0.350 0.000 2.144 188 D HA -0.196 4.512 4.640 0.113 0.000 0.200 188 D C 1.763 177.858 176.300 -0.342 0.000 0.978 188 D CA 1.597 55.312 54.000 -0.474 0.000 0.833 188 D CB -0.437 39.992 40.800 -0.618 0.000 0.961 188 D HN -0.017 nan 8.370 nan 0.000 0.470 189 N N 0.033 118.608 118.700 -0.209 0.000 2.120 189 N HA -0.125 4.683 4.740 0.113 0.000 0.188 189 N C 1.773 177.138 175.510 -0.242 0.000 1.024 189 N CA 0.554 53.533 53.050 -0.118 0.000 0.852 189 N CB -0.511 38.036 38.487 0.100 0.000 1.003 189 N HN 0.266 nan 8.380 nan 0.000 0.424 190 L N 1.161 122.097 121.223 -0.477 0.000 2.017 190 L HA -0.024 4.384 4.340 0.113 0.000 0.208 190 L C 1.925 178.474 176.870 -0.535 0.000 1.073 190 L CA 1.371 55.732 54.840 -0.798 0.000 0.745 190 L CB -0.632 40.785 42.059 -1.070 0.000 0.894 190 L HN 0.102 nan 8.230 nan 0.000 0.432 191 L N -0.767 120.069 121.223 -0.646 0.000 2.083 191 L HA -0.197 4.211 4.340 0.113 0.000 0.209 191 L C 2.780 179.485 176.870 -0.274 0.000 1.083 191 L CA 1.348 55.835 54.840 -0.589 0.000 0.752 191 L CB -0.621 40.941 42.059 -0.828 0.000 0.899 191 L HN 0.285 nan 8.230 nan 0.000 0.433 192 R N 0.062 120.404 120.500 -0.263 0.000 2.120 192 R HA -0.120 4.288 4.340 0.113 0.000 0.234 192 R C 2.247 178.467 176.300 -0.133 0.000 1.123 192 R CA 1.214 57.217 56.100 -0.161 0.000 0.975 192 R CB -0.307 29.900 30.300 -0.155 0.000 0.866 192 R HN 0.361 nan 8.270 nan 0.000 0.446 193 I N -0.126 120.337 120.570 -0.179 0.000 2.202 193 I HA -0.309 3.929 4.170 0.113 0.000 0.242 193 I C 2.286 178.273 176.117 -0.216 0.000 1.091 193 I CA 1.030 62.203 61.300 -0.211 0.000 1.368 193 I CB -0.261 37.581 38.000 -0.263 0.000 1.058 193 I HN 0.232 nan 8.210 nan 0.000 0.410 194 C N 0.082 119.286 119.300 -0.160 0.000 2.435 194 C HA -0.117 4.410 4.460 0.113 0.000 0.279 194 C C 2.404 177.273 174.990 -0.201 0.000 1.321 194 C CA 0.437 59.392 59.018 -0.105 0.000 1.752 194 C CB -1.132 26.667 27.740 0.099 0.000 1.959 194 C HN 0.394 nan 8.230 nan 0.000 0.500 195 F N 2.026 121.874 119.950 -0.169 0.000 2.797 195 F HA 0.004 4.601 4.527 0.116 0.000 0.302 195 F C 2.453 178.187 175.800 -0.111 0.000 1.130 195 F CA 0.768 58.688 58.000 -0.135 0.000 1.387 195 F CB -0.424 38.461 39.000 -0.192 0.000 1.107 195 F HN 0.251 nan 8.300 nan 0.000 0.577 196 S N 0.724 116.408 115.700 -0.026 0.000 2.365 196 S HA -0.191 4.347 4.470 0.113 0.000 0.225 196 S C 1.231 175.801 174.600 -0.049 0.000 1.039 196 S CA 0.950 59.122 58.200 -0.048 0.000 1.033 196 S CB -0.308 62.839 63.200 -0.088 0.000 0.887 196 S HN 0.369 nan 8.310 nan 0.000 0.447 197 R N 1.513 121.963 120.500 -0.083 0.000 2.564 197 R HA 0.298 4.705 4.340 0.113 0.000 0.282 197 R C 0.842 177.071 176.300 -0.119 0.000 1.573 197 R CA -0.228 55.825 56.100 -0.077 0.000 1.588 197 R CB 0.902 31.160 30.300 -0.070 0.000 1.154 197 R HN 0.596 nan 8.270 nan 0.000 0.606 198 K N 0.635 120.954 120.400 -0.134 0.000 2.362 198 K HA -0.079 4.309 4.320 0.113 0.000 0.200 198 K C 0.814 177.308 176.600 -0.176 0.000 1.046 198 K CA 0.958 57.079 56.287 -0.278 0.000 0.952 198 K CB 0.311 32.658 32.500 -0.256 0.000 0.753 198 K HN 0.199 nan 8.250 nan 0.000 0.466 199 R N 1.167 121.617 120.500 -0.083 0.000 2.359 199 R HA 0.159 4.566 4.340 0.113 0.000 0.231 199 R C -0.098 176.176 176.300 -0.043 0.000 0.913 199 R CA -0.041 56.029 56.100 -0.050 0.000 1.075 199 R CB 0.327 30.616 30.300 -0.020 0.000 1.087 199 R HN 0.153 nan 8.270 nan 0.000 0.515 200 K N 1.356 121.723 120.400 -0.054 0.000 2.098 200 K HA 0.124 4.511 4.320 0.113 0.000 0.257 200 K C 0.500 177.087 176.600 -0.022 0.000 0.999 200 K CA -0.259 56.008 56.287 -0.033 0.000 0.924 200 K CB 1.027 33.506 32.500 -0.035 0.000 1.028 200 K HN -0.052 nan 8.250 nan 0.000 0.466 201 T N -1.272 113.288 114.554 0.010 0.000 2.860 201 T HA 0.104 4.521 4.350 0.113 0.000 0.299 201 T C 1.564 176.309 174.700 0.075 0.000 1.045 201 T CA -0.507 61.615 62.100 0.038 0.000 1.071 201 T CB 0.380 69.286 68.868 0.063 0.000 0.985 201 T HN 0.464 nan 8.240 nan 0.000 0.537 202 L N 0.503 121.792 121.223 0.111 0.000 2.083 202 L HA -0.125 4.283 4.340 0.113 0.000 0.209 202 L C 2.907 179.955 176.870 0.297 0.000 1.083 202 L CA 1.674 56.653 54.840 0.231 0.000 0.752 202 L CB -0.887 41.302 42.059 0.216 0.000 0.899 202 L HN 0.872 nan 8.230 nan 0.000 0.433 203 H N 0.578 119.726 119.070 0.130 0.000 2.319 203 H HA -0.214 4.409 4.556 0.113 0.000 0.297 203 H C 2.121 177.516 175.328 0.113 0.000 1.097 203 H CA 1.819 57.937 56.048 0.117 0.000 1.285 203 H CB 0.339 30.131 29.762 0.051 0.000 1.368 203 H HN 0.345 nan 8.280 nan 0.000 0.495 204 A N 1.406 124.271 122.820 0.073 0.000 1.972 204 A HA -0.114 4.273 4.320 0.113 0.000 0.219 204 A C 2.566 180.120 177.584 -0.050 0.000 1.169 204 A CA 1.273 53.307 52.037 -0.004 0.000 0.635 204 A CB -0.438 18.582 19.000 0.033 0.000 0.810 204 A HN 0.389 nan 8.150 nan 0.000 0.446 205 I N -1.726 118.824 120.570 -0.033 0.000 2.193 205 I HA -0.150 4.088 4.170 0.113 0.000 0.240 205 I C 2.155 178.138 176.117 -0.223 0.000 1.084 205 I CA 1.466 62.676 61.300 -0.151 0.000 1.365 205 I CB -1.385 36.488 38.000 -0.212 0.000 1.064 205 I HN 0.319 nan 8.210 nan 0.000 0.410 206 F N 1.583 121.505 119.950 -0.047 0.000 2.456 206 F HA -0.086 4.508 4.527 0.112 0.000 0.298 206 F C 2.401 178.157 175.800 -0.073 0.000 1.104 206 F CA 0.736 58.720 58.000 -0.026 0.000 1.435 206 F CB -0.331 38.691 39.000 0.037 0.000 1.078 206 F HN 0.139 nan 8.300 nan 0.000 0.546 207 K N 0.225 120.597 120.400 -0.048 0.000 2.439 207 K HA -0.027 4.360 4.320 0.113 0.000 0.197 207 K C 0.587 177.166 176.600 -0.036 0.000 1.041 207 K CA 0.270 56.493 56.287 -0.107 0.000 0.970 207 K CB -0.071 32.245 32.500 -0.306 0.000 0.773 207 K HN -0.061 nan 8.250 nan 0.000 0.479 208 R N 2.328 122.803 120.500 -0.042 0.000 2.522 208 R HA -0.012 4.396 4.340 0.113 0.000 0.284 208 R C 0.750 177.052 176.300 0.004 0.000 1.032 208 R CA 0.137 56.219 56.100 -0.030 0.000 1.049 208 R CB 0.334 30.598 30.300 -0.059 0.000 0.956 208 R HN 0.391 nan 8.270 nan 0.000 0.422 209 N N 2.262 120.969 118.700 0.012 0.000 2.223 209 N HA -0.164 4.644 4.740 0.113 0.000 0.185 209 N C 1.257 176.785 175.510 0.029 0.000 1.016 209 N CA 1.507 54.576 53.050 0.033 0.000 0.863 209 N CB 0.267 38.769 38.487 0.026 0.000 0.983 209 N HN 0.640 nan 8.380 nan 0.000 0.429 210 A N 0.466 123.289 122.820 0.005 0.000 1.930 210 A HA -0.039 4.349 4.320 0.113 0.000 0.217 210 A C 2.436 180.022 177.584 0.003 0.000 1.175 210 A CA 0.973 53.008 52.037 -0.003 0.000 0.627 210 A CB -0.503 18.484 19.000 -0.022 0.000 0.815 210 A HN 0.170 nan 8.150 nan 0.000 0.443 211 V N 0.026 119.937 119.914 -0.005 0.000 2.323 211 V HA -0.205 3.983 4.120 0.113 0.000 0.244 211 V C 2.539 178.691 176.094 0.097 0.000 1.041 211 V CA 1.744 64.046 62.300 0.002 0.000 1.025 211 V CB -0.737 31.031 31.823 -0.092 0.000 0.656 211 V HN 0.562 nan 8.190 nan 0.000 0.451 212 L N 0.273 121.579 121.223 0.139 0.000 2.042 212 L HA -0.202 4.206 4.340 0.113 0.000 0.210 212 L C 2.485 179.448 176.870 0.155 0.000 1.076 212 L CA 1.557 56.549 54.840 0.254 0.000 0.749 212 L CB -0.769 41.443 42.059 0.254 0.000 0.893 212 L HN 0.379 nan 8.230 nan 0.000 0.432 213 N N 0.208 118.956 118.700 0.079 0.000 2.120 213 N HA -0.205 4.603 4.740 0.113 0.000 0.188 213 N C 1.839 177.359 175.510 0.017 0.000 1.024 213 N CA 1.859 54.926 53.050 0.027 0.000 0.852 213 N CB -0.304 38.193 38.487 0.018 0.000 1.003 213 N HN 0.394 nan 8.380 nan 0.000 0.424 214 M N -0.126 119.498 119.600 0.040 0.000 2.156 214 M HA 0.046 4.594 4.480 0.113 0.000 0.264 214 M C 1.662 178.003 176.300 0.069 0.000 1.067 214 M CA 1.532 56.875 55.300 0.072 0.000 1.131 214 M CB -0.764 31.879 32.600 0.071 0.000 1.368 214 M HN -0.024 nan 8.290 nan 0.000 0.416 215 L N -0.136 121.110 121.223 0.038 0.000 2.093 215 L HA -0.084 4.324 4.340 0.113 0.000 0.208 215 L C 2.709 179.415 176.870 -0.273 0.000 1.085 215 L CA 1.656 56.491 54.840 -0.008 0.000 0.755 215 L CB -0.939 41.230 42.059 0.184 0.000 0.904 215 L HN 0.538 nan 8.230 nan 0.000 0.435 216 E N -0.266 119.536 120.200 -0.662 0.000 2.072 216 E HA -0.287 4.131 4.350 0.113 0.000 0.191 216 E C 2.128 178.544 176.600 -0.306 0.000 0.985 216 E CA 1.207 56.968 56.400 -1.064 0.000 0.801 216 E CB 0.040 29.227 29.700 -0.856 0.000 0.750 216 E HN 0.457 nan 8.360 nan 0.000 0.452 217 H N 0.878 119.829 119.070 -0.199 0.000 2.319 217 H HA -0.105 4.518 4.556 0.113 0.000 0.299 217 H C 1.840 177.142 175.328 -0.044 0.000 1.092 217 H CA 2.342 58.338 56.048 -0.086 0.000 1.302 217 H CB -0.063 29.675 29.762 -0.040 0.000 1.373 217 H HN 0.132 nan 8.280 nan 0.000 0.497 218 N N -0.433 118.238 118.700 -0.048 0.000 2.120 218 N HA -0.194 4.614 4.740 0.113 0.000 0.188 218 N C 1.778 177.317 175.510 0.048 0.000 1.024 218 N CA 1.362 54.392 53.050 -0.034 0.000 0.852 218 N CB -0.837 37.672 38.487 0.037 0.000 1.003 218 N HN 0.465 nan 8.380 nan 0.000 0.424 219 Y N 2.051 122.311 120.300 -0.066 0.000 2.128 219 Y HA -0.166 4.452 4.550 0.113 0.000 0.284 219 Y C 1.982 177.952 175.900 0.116 0.000 1.154 219 Y CA 1.679 59.822 58.100 0.072 0.000 1.149 219 Y CB -0.193 38.326 38.460 0.098 0.000 0.976 219 Y HN -0.043 nan 8.280 nan 0.000 0.505 220 K N -0.197 120.088 120.400 -0.191 0.000 2.057 220 K HA -0.178 4.210 4.320 0.113 0.000 0.207 220 K C 1.849 178.319 176.600 -0.218 0.000 1.049 220 K CA 1.389 57.514 56.287 -0.269 0.000 0.931 220 K CB -0.242 32.148 32.500 -0.183 0.000 0.714 220 K HN 0.297 nan 8.250 nan 0.000 0.440 221 N N 0.287 118.856 118.700 -0.220 0.000 2.120 221 N HA -0.184 4.623 4.740 0.113 0.000 0.188 221 N C 1.308 176.775 175.510 -0.073 0.000 1.024 221 N CA 0.972 53.914 53.050 -0.179 0.000 0.852 221 N CB -0.329 38.024 38.487 -0.223 0.000 1.003 221 N HN 0.319 nan 8.380 nan 0.000 0.424 222 W N 1.417 122.609 121.300 -0.179 0.000 2.355 222 W HA -0.199 4.529 4.660 0.114 0.000 0.309 222 W C 2.291 178.725 176.519 -0.141 0.000 1.206 222 W CA 1.051 58.324 57.345 -0.120 0.000 1.284 222 W CB -0.645 28.819 29.460 0.006 0.000 1.145 222 W HN -0.015 nan 8.180 nan 0.000 0.502 223 C N 0.354 119.604 119.300 -0.083 0.000 2.413 223 C HA -0.240 4.287 4.460 0.113 0.000 0.276 223 C C 2.926 177.728 174.990 -0.313 0.000 1.248 223 C CA 2.316 61.158 59.018 -0.293 0.000 1.742 223 C CB -1.664 25.905 27.740 -0.285 0.000 2.017 223 C HN 0.615 nan 8.230 nan 0.000 0.481 224 T N -0.557 113.853 114.554 -0.239 0.000 2.896 224 T HA -0.091 4.327 4.350 0.113 0.000 0.263 224 T C 1.716 176.289 174.700 -0.212 0.000 1.050 224 T CA 1.192 63.174 62.100 -0.197 0.000 1.140 224 T CB -0.561 68.218 68.868 -0.148 0.000 0.877 224 T HN 0.342 nan 8.240 nan 0.000 0.457 225 L N 2.005 123.088 121.223 -0.233 0.000 2.043 225 L HA 0.015 4.423 4.340 0.113 0.000 0.212 225 L C 1.579 178.271 176.870 -0.296 0.000 1.075 225 L CA 1.838 56.539 54.840 -0.232 0.000 0.752 225 L CB -0.723 41.209 42.059 -0.211 0.000 0.891 225 L HN 0.257 nan 8.230 nan 0.000 0.432 226 N N 0.278 118.699 118.700 -0.465 0.000 2.235 226 N HA 0.014 4.822 4.740 0.113 0.000 0.209 226 N C -0.506 174.782 175.510 -0.370 0.000 1.122 226 N CA 0.028 52.785 53.050 -0.488 0.000 0.845 226 N CB 0.314 38.300 38.487 -0.835 0.000 1.004 226 N HN 0.203 nan 8.380 nan 0.000 0.499 227 K N 1.087 121.314 120.400 -0.289 0.000 3.278 227 K HA -0.187 4.201 4.320 0.113 0.000 0.270 227 K C -0.227 176.257 176.600 -0.193 0.000 0.955 227 K CA 0.793 56.960 56.287 -0.200 0.000 0.723 227 K CB -1.855 30.561 32.500 -0.140 0.000 1.382 227 K HN 0.434 nan 8.250 nan 0.000 0.461 228 Q N -0.551 119.104 119.800 -0.243 0.000 2.204 228 Q HA 0.654 5.061 4.340 0.113 0.000 0.254 228 Q C 0.592 176.541 176.000 -0.085 0.000 0.981 228 Q CA -0.363 55.349 55.803 -0.153 0.000 0.897 228 Q CB 1.409 30.039 28.738 -0.179 0.000 1.273 228 Q HN 0.283 nan 8.270 nan 0.000 0.464 229 V N 1.655 121.559 119.914 -0.015 0.000 2.368 229 V HA 0.284 4.472 4.120 0.113 0.000 0.266 229 V C -1.993 174.119 176.094 0.031 0.000 1.045 229 V CA -1.741 60.556 62.300 -0.004 0.000 0.899 229 V CB -0.203 31.626 31.823 0.010 0.000 1.006 229 V HN 0.451 nan 8.190 nan 0.000 0.470 230 P HA 0.286 nan 4.420 nan 0.000 0.265 230 P C 0.091 177.441 177.300 0.083 0.000 1.193 230 P CA 0.094 63.208 63.100 0.023 0.000 0.765 230 P CB 0.854 32.527 31.700 -0.045 0.000 0.823 231 V N 0.537 120.511 119.914 0.100 0.000 3.032 231 V HA 0.020 4.208 4.120 0.113 0.000 0.307 231 V C 1.311 177.402 176.094 -0.005 0.000 1.097 231 V CA 0.046 62.316 62.300 -0.050 0.000 1.191 231 V CB 0.169 31.787 31.823 -0.341 0.000 0.964 231 V HN 0.425 nan 8.190 nan 0.000 0.494 232 N N 2.134 120.832 118.700 -0.004 0.000 2.290 232 N HA 0.091 4.898 4.740 0.113 0.000 0.179 232 N C 0.828 176.352 175.510 0.024 0.000 1.016 232 N CA 1.080 54.141 53.050 0.018 0.000 0.871 232 N CB -0.300 38.198 38.487 0.018 0.000 0.987 232 N HN 0.862 nan 8.380 nan 0.000 0.431 233 F N 1.700 121.657 119.950 0.011 0.000 2.628 233 F HA 0.255 4.850 4.527 0.113 0.000 0.346 233 F C -1.423 174.410 175.800 0.055 0.000 1.188 233 F CA -1.338 56.679 58.000 0.028 0.000 1.376 233 F CB -1.659 37.358 39.000 0.028 0.000 1.104 233 F HN 0.003 nan 8.300 nan 0.000 0.616 234 P HA 0.192 nan 4.420 nan 0.000 0.268 234 P C 0.516 177.905 177.300 0.148 0.000 1.205 234 P CA 0.136 63.304 63.100 0.114 0.000 0.771 234 P CB 0.280 32.036 31.700 0.094 0.000 0.858 235 F N 3.830 123.824 119.950 0.073 0.000 2.171 235 F HA -0.167 4.427 4.527 0.112 0.000 0.300 235 F C 2.191 178.061 175.800 0.116 0.000 1.090 235 F CA 1.639 59.698 58.000 0.097 0.000 1.293 235 F CB -0.127 38.936 39.000 0.105 0.000 1.013 235 F HN 0.245 nan 8.300 nan 0.000 0.486 236 K N 0.801 121.275 120.400 0.124 0.000 2.034 236 K HA -0.295 4.093 4.320 0.113 0.000 0.214 236 K C 2.406 178.975 176.600 -0.052 0.000 1.051 236 K CA 2.584 58.896 56.287 0.041 0.000 0.931 236 K CB -0.398 32.159 32.500 0.094 0.000 0.715 236 K HN 0.270 nan 8.250 nan 0.000 0.446 237 K N 0.203 120.596 120.400 -0.012 0.000 2.057 237 K HA -0.186 4.202 4.320 0.113 0.000 0.206 237 K C 1.979 178.540 176.600 -0.065 0.000 1.050 237 K CA 1.645 57.922 56.287 -0.016 0.000 0.935 237 K CB -1.312 31.201 32.500 0.022 0.000 0.715 237 K HN 0.443 nan 8.250 nan 0.000 0.439 238 Y N 0.210 120.352 120.300 -0.263 0.000 2.128 238 Y HA -0.244 4.374 4.550 0.113 0.000 0.284 238 Y C 2.682 178.307 175.900 -0.458 0.000 1.154 238 Y CA 1.397 59.282 58.100 -0.359 0.000 1.149 238 Y CB -0.795 37.402 38.460 -0.439 0.000 0.976 238 Y HN 0.450 nan 8.280 nan 0.000 0.505 239 C N -0.121 118.806 119.300 -0.622 0.000 2.489 239 C HA -0.082 4.446 4.460 0.113 0.000 0.279 239 C C 2.663 177.510 174.990 -0.238 0.000 1.266 239 C CA 1.051 59.751 59.018 -0.530 0.000 1.707 239 C CB -1.465 25.891 27.740 -0.639 0.000 2.059 239 C HN 0.602 nan 8.230 nan 0.000 0.481 240 L N 0.771 121.901 121.223 -0.156 0.000 2.201 240 L HA -0.086 4.321 4.340 0.113 0.000 0.212 240 L C 2.152 178.959 176.870 -0.104 0.000 1.105 240 L CA 1.411 56.213 54.840 -0.063 0.000 0.775 240 L CB -0.859 41.228 42.059 0.046 0.000 0.913 240 L HN 0.337 nan 8.230 nan 0.000 0.440 241 D N -0.060 120.248 120.400 -0.153 0.000 2.221 241 D HA -0.148 4.560 4.640 0.113 0.000 0.204 241 D C 2.272 178.441 176.300 -0.219 0.000 0.982 241 D CA 0.945 54.849 54.000 -0.160 0.000 0.857 241 D CB -0.038 40.661 40.800 -0.168 0.000 0.934 241 D HN 0.118 nan 8.370 nan 0.000 0.475 242 V N 0.841 120.543 119.914 -0.354 0.000 2.295 242 V HA -0.231 3.957 4.120 0.113 0.000 0.246 242 V C 2.630 178.509 176.094 -0.358 0.000 1.049 242 V CA 1.146 63.156 62.300 -0.485 0.000 1.024 242 V CB -0.487 30.742 31.823 -0.991 0.000 0.648 242 V HN 0.229 nan 8.190 nan 0.000 0.447 243 L N -0.226 120.810 121.223 -0.312 0.000 2.042 243 L HA -0.237 4.171 4.340 0.113 0.000 0.210 243 L C 2.586 179.377 176.870 -0.132 0.000 1.076 243 L CA 2.146 56.867 54.840 -0.198 0.000 0.749 243 L CB -0.704 41.297 42.059 -0.097 0.000 0.893 243 L HN 0.409 nan 8.230 nan 0.000 0.432 244 E N -0.553 119.587 120.200 -0.099 0.000 2.077 244 E HA -0.279 4.139 4.350 0.113 0.000 0.193 244 E C 2.256 178.808 176.600 -0.080 0.000 0.989 244 E CA 0.981 57.333 56.400 -0.079 0.000 0.800 244 E CB -0.080 29.584 29.700 -0.060 0.000 0.746 244 E HN 0.493 nan 8.360 nan 0.000 0.452 245 H N 0.488 119.461 119.070 -0.163 0.000 2.352 245 H HA -0.119 4.505 4.556 0.113 0.000 0.299 245 H C 1.766 177.004 175.328 -0.150 0.000 1.097 245 H CA 1.375 57.330 56.048 -0.156 0.000 1.311 245 H CB 0.045 29.695 29.762 -0.187 0.000 1.377 245 H HN 0.209 nan 8.280 nan 0.000 0.504 246 L N 0.570 121.639 121.223 -0.256 0.000 2.591 246 L HA 0.012 4.420 4.340 0.113 0.000 0.228 246 L C 0.053 176.795 176.870 -0.213 0.000 1.133 246 L CA 0.224 54.897 54.840 -0.279 0.000 0.880 246 L CB 0.189 42.130 42.059 -0.198 0.000 1.033 246 L HN 0.159 nan 8.230 nan 0.000 0.450 247 D N 0.116 120.407 120.400 -0.181 0.000 2.746 247 D HA -0.227 4.481 4.640 0.113 0.000 0.236 247 D C 0.683 176.913 176.300 -0.116 0.000 1.129 247 D CA 0.999 54.917 54.000 -0.137 0.000 0.691 247 D CB -0.911 39.808 40.800 -0.136 0.000 1.077 247 D HN 0.405 nan 8.370 nan 0.000 0.432 248 M N -1.225 118.307 119.600 -0.113 0.000 2.347 248 M HA 0.076 4.624 4.480 0.113 0.000 0.302 248 M C 1.912 178.182 176.300 -0.050 0.000 1.051 248 M CA -0.263 54.978 55.300 -0.098 0.000 0.988 248 M CB 0.664 33.185 32.600 -0.130 0.000 1.475 248 M HN 0.115 nan 8.290 nan 0.000 0.530 249 C N 1.477 120.754 119.300 -0.038 0.000 2.401 249 C HA -0.141 4.387 4.460 0.113 0.000 0.276 249 C C 2.184 177.193 174.990 0.031 0.000 1.233 249 C CA 1.115 60.144 59.018 0.018 0.000 1.753 249 C CB -0.563 27.151 27.740 -0.043 0.000 2.029 249 C HN 0.499 nan 8.230 nan 0.000 0.478 250 E N 0.290 120.480 120.200 -0.016 0.000 2.481 250 E HA 0.104 4.522 4.350 0.113 0.000 0.198 250 E C 0.304 176.894 176.600 -0.018 0.000 1.027 250 E CA 0.206 56.598 56.400 -0.014 0.000 0.900 250 E CB -0.022 29.656 29.700 -0.035 0.000 0.993 250 E HN 0.587 nan 8.360 nan 0.000 0.482 251 K N 1.456 121.840 120.400 -0.027 0.000 2.237 251 K HA 0.293 4.681 4.320 0.113 0.000 0.270 251 K C 0.394 176.976 176.600 -0.031 0.000 1.015 251 K CA -0.177 56.084 56.287 -0.043 0.000 0.949 251 K CB 1.192 33.647 32.500 -0.076 0.000 0.976 251 K HN -0.042 nan 8.250 nan 0.000 0.472 252 R N 0.491 120.967 120.500 -0.039 0.000 2.532 252 R HA 0.222 4.629 4.340 0.113 0.000 0.295 252 R C 1.147 177.412 176.300 -0.058 0.000 0.968 252 R CA -0.484 55.589 56.100 -0.045 0.000 0.916 252 R CB 1.227 31.503 30.300 -0.040 0.000 1.124 252 R HN 0.548 nan 8.270 nan 0.000 0.463 253 S N 1.447 117.081 115.700 -0.111 0.000 2.370 253 S HA -0.183 4.355 4.470 0.113 0.000 0.226 253 S C 1.794 176.372 174.600 -0.037 0.000 1.033 253 S CA 1.243 59.371 58.200 -0.120 0.000 1.011 253 S CB -0.227 62.642 63.200 -0.551 0.000 0.852 253 S HN 0.619 nan 8.310 nan 0.000 0.457 254 I N 2.312 122.828 120.570 -0.089 0.000 2.399 254 I HA -0.215 4.023 4.170 0.113 0.000 0.254 254 I C 1.038 177.271 176.117 0.195 0.000 1.146 254 I CA 1.239 62.666 61.300 0.211 0.000 1.412 254 I CB -0.068 38.000 38.000 0.113 0.000 1.076 254 I HN 0.170 nan 8.210 nan 0.000 0.432 255 N N -0.054 118.690 118.700 0.073 0.000 2.280 255 N HA 0.236 5.043 4.740 0.113 0.000 0.192 255 N C -0.157 175.364 175.510 0.018 0.000 1.109 255 N CA 0.194 53.241 53.050 -0.005 0.000 0.855 255 N CB 0.327 38.796 38.487 -0.031 0.000 0.974 255 N HN 0.281 nan 8.380 nan 0.000 0.482 256 L N 0.732 122.030 121.223 0.125 0.000 2.352 256 L HA 0.350 4.758 4.340 0.113 0.000 0.269 256 L C 0.153 177.213 176.870 0.316 0.000 1.034 256 L CA -0.965 53.921 54.840 0.076 0.000 0.806 256 L CB 1.206 43.139 42.059 -0.209 0.000 1.244 256 L HN 0.030 nan 8.230 nan 0.000 0.447 257 D N -0.913 119.622 120.400 0.226 0.000 2.650 257 D HA 0.122 4.830 4.640 0.113 0.000 0.255 257 D C 0.684 177.236 176.300 0.420 0.000 1.135 257 D CA -0.634 53.587 54.000 0.368 0.000 1.099 257 D CB 0.351 41.286 40.800 0.226 0.000 1.273 257 D HN 0.557 nan 8.370 nan 0.000 0.628 258 E N 0.650 121.090 120.200 0.401 0.000 2.160 258 E HA -0.281 4.136 4.350 0.113 0.000 0.195 258 E C 0.783 177.597 176.600 0.356 0.000 0.991 258 E CA 1.372 58.056 56.400 0.473 0.000 0.810 258 E CB -0.801 29.077 29.700 0.296 0.000 0.742 258 E HN 0.574 nan 8.360 nan 0.000 0.466 259 N N 1.467 120.281 118.700 0.190 0.000 2.188 259 N HA -0.115 4.693 4.740 0.113 0.000 0.184 259 N C 1.505 177.064 175.510 0.081 0.000 1.018 259 N CA 1.417 54.533 53.050 0.111 0.000 0.858 259 N CB -0.034 38.484 38.487 0.052 0.000 0.989 259 N HN 0.208 nan 8.380 nan 0.000 0.426 260 D N 0.371 120.787 120.400 0.027 0.000 2.117 260 D HA -0.118 4.590 4.640 0.113 0.000 0.197 260 D C 1.487 177.698 176.300 -0.149 0.000 0.987 260 D CA 1.031 54.954 54.000 -0.129 0.000 0.829 260 D CB -0.306 40.320 40.800 -0.291 0.000 0.961 260 D HN 0.260 nan 8.370 nan 0.000 0.460 261 F N 0.968 120.991 119.950 0.122 0.000 2.259 261 F HA 0.005 4.600 4.527 0.113 0.000 0.298 261 F C 2.475 178.418 175.800 0.238 0.000 1.088 261 F CA 0.329 58.373 58.000 0.073 0.000 1.358 261 F CB -0.540 38.349 39.000 -0.185 0.000 1.040 261 F HN -0.113 nan 8.300 nan 0.000 0.505 262 L N -0.155 121.376 121.223 0.512 0.000 2.042 262 L HA -0.260 4.147 4.340 0.113 0.000 0.210 262 L C 2.360 179.352 176.870 0.203 0.000 1.076 262 L CA 1.540 56.608 54.840 0.379 0.000 0.749 262 L CB -0.570 41.599 42.059 0.184 0.000 0.893 262 L HN 0.079 nan 8.230 nan 0.000 0.432 263 K N -0.081 120.387 120.400 0.114 0.000 2.026 263 K HA -0.167 4.221 4.320 0.113 0.000 0.208 263 K C 2.095 178.701 176.600 0.010 0.000 1.048 263 K CA 1.194 57.502 56.287 0.036 0.000 0.929 263 K CB -0.223 32.267 32.500 -0.018 0.000 0.713 263 K HN 0.202 nan 8.250 nan 0.000 0.439 264 L N 0.653 121.884 121.223 0.013 0.000 2.012 264 L HA -0.231 4.177 4.340 0.113 0.000 0.210 264 L C 2.445 179.415 176.870 0.165 0.000 1.073 264 L CA 0.752 55.588 54.840 -0.007 0.000 0.748 264 L CB -0.433 41.693 42.059 0.112 0.000 0.891 264 L HN 0.211 nan 8.230 nan 0.000 0.431 265 L N -0.252 121.131 121.223 0.265 0.000 2.012 265 L HA -0.241 4.167 4.340 0.113 0.000 0.210 265 L C 2.338 179.347 176.870 0.232 0.000 1.073 265 L CA 1.688 56.723 54.840 0.326 0.000 0.748 265 L CB -0.598 41.664 42.059 0.340 0.000 0.891 265 L HN 0.127 nan 8.230 nan 0.000 0.431 266 L N -0.559 120.749 121.223 0.142 0.000 2.046 266 L HA -0.163 4.245 4.340 0.113 0.000 0.208 266 L C 2.448 179.316 176.870 -0.003 0.000 1.077 266 L CA 1.745 56.629 54.840 0.072 0.000 0.747 266 L CB -0.769 41.323 42.059 0.055 0.000 0.896 266 L HN 0.325 nan 8.230 nan 0.000 0.432 267 E N -0.734 119.424 120.200 -0.071 0.000 2.072 267 E HA -0.177 4.241 4.350 0.113 0.000 0.190 267 E C 2.255 178.689 176.600 -0.275 0.000 0.982 267 E CA 1.318 57.593 56.400 -0.208 0.000 0.803 267 E CB -0.455 29.074 29.700 -0.285 0.000 0.755 267 E HN 0.535 nan 8.360 nan 0.000 0.453 268 F N 1.903 121.782 119.950 -0.118 0.000 2.095 268 F HA -0.200 4.394 4.527 0.112 0.000 0.298 268 F C 2.200 177.832 175.800 -0.279 0.000 1.104 268 F CA 1.297 59.197 58.000 -0.168 0.000 1.232 268 F CB -0.361 38.671 39.000 0.053 0.000 0.987 268 F HN 0.086 nan 8.300 nan 0.000 0.475 269 N N -0.162 118.497 118.700 -0.068 0.000 2.244 269 N HA -0.186 4.622 4.740 0.113 0.000 0.183 269 N C 1.744 177.118 175.510 -0.227 0.000 1.016 269 N CA 0.648 53.488 53.050 -0.350 0.000 0.866 269 N CB -0.156 38.219 38.487 -0.187 0.000 0.980 269 N HN 0.202 nan 8.380 nan 0.000 0.430 270 K N 1.602 121.931 120.400 -0.118 0.000 2.113 270 K HA -0.124 4.264 4.320 0.113 0.000 0.208 270 K C 1.244 177.787 176.600 -0.095 0.000 1.047 270 K CA 1.299 57.540 56.287 -0.075 0.000 0.928 270 K CB 0.157 32.600 32.500 -0.095 0.000 0.716 270 K HN 0.078 nan 8.250 nan 0.000 0.446 271 K N -1.057 119.232 120.400 -0.185 0.000 2.487 271 K HA 0.045 4.433 4.320 0.113 0.000 0.192 271 K C 0.587 177.104 176.600 -0.139 0.000 1.027 271 K CA 0.576 56.773 56.287 -0.150 0.000 1.054 271 K CB 0.567 32.785 32.500 -0.471 0.000 0.824 271 K HN 0.448 nan 8.250 nan 0.000 0.510 272 G N 2.071 110.568 108.800 -0.505 0.000 2.147 272 G HA2 -0.259 3.768 3.960 0.113 0.000 0.244 272 G HA3 -0.259 3.768 3.960 0.113 0.000 0.244 272 G C 0.029 174.603 174.900 -0.545 0.000 1.005 272 G CA -0.155 44.166 45.100 -1.299 0.000 0.713 272 G HN 0.273 nan 8.290 nan 0.000 0.515 273 I N 1.998 122.360 120.570 -0.347 0.000 2.297 273 I HA 0.376 4.614 4.170 0.113 0.000 0.291 273 I C 0.446 176.250 176.117 -0.522 0.000 1.033 273 I CA -0.640 60.528 61.300 -0.219 0.000 1.253 273 I CB 0.613 38.553 38.000 -0.100 0.000 1.396 273 I HN 0.080 nan 8.210 nan 0.000 0.476 274 H N 5.857 124.729 119.070 -0.329 0.000 2.569 274 H HA 0.374 4.997 4.556 0.113 0.000 0.357 274 H C -1.061 174.029 175.328 -0.397 0.000 1.153 274 H CA -0.623 55.280 56.048 -0.241 0.000 1.193 274 H CB 2.129 31.857 29.762 -0.058 0.000 1.602 274 H HN 0.329 nan 8.280 nan 0.000 0.523 275 F N 2.482 122.542 119.950 0.182 0.000 2.334 275 F HA 0.129 4.726 4.527 0.116 0.000 0.365 275 F C 0.389 176.353 175.800 0.273 0.000 1.124 275 F CA -0.261 57.840 58.000 0.169 0.000 1.166 275 F CB -0.304 38.746 39.000 0.084 0.000 1.355 275 F HN 0.461 nan 8.300 nan 0.000 0.532 276 F N 0.000 120.040 119.950 0.150 0.000 2.286 276 F HA 0.000 4.595 4.527 0.114 0.000 0.279 276 F CA 0.000 58.076 58.000 0.127 0.000 1.383 276 F CB 0.000 39.071 39.000 0.119 0.000 1.145 276 F HN 0.000 nan 8.300 nan 0.000 0.574