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 1ybf_1_C DATA FIRST_RESID 4 DATA SEQUENCE KTKQEIVENW LPRYTQRQLI DFEPYILLTN FSHYLHVFAE HYGVPIVGEH DATA SEQUENCE TSXPNASAEG VTLINFGXGS ANAATIXDLL WAIHPKAVIF LGKCGGLXXX DATA SEQUENCE XALGDYLLPI AAIRGEGTSN DYLPEEVPSL PSFSVLRAIS SAIQNKGKDY DATA SEQUENCE WTGTVYTTNR RVWEYDEKFK DYLRSTHASG VDXETATLXT VGFANKIPXG DATA SEQUENCE ALLLISDRPX FPEXXXXXXX XXXXXXNFAE EHLXLGIDAL EIIRENK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.557 176.600 -0.072 0.000 0.988 4 K CA 0.000 56.254 56.287 -0.054 0.000 0.838 4 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 5 T N -0.179 114.344 114.554 -0.051 0.000 2.934 5 T HA 0.007 4.357 4.350 0.000 0.000 0.321 5 T C 1.510 176.174 174.700 -0.060 0.000 1.080 5 T CA 1.235 63.309 62.100 -0.045 0.000 1.132 5 T CB 0.776 69.638 68.868 -0.010 0.000 1.039 5 T HN 0.590 nan 8.240 nan 0.000 0.543 6 K N 2.138 122.503 120.400 -0.059 0.000 2.034 6 K HA -0.265 4.055 4.320 0.000 0.000 0.214 6 K C 2.325 178.940 176.600 0.025 0.000 1.051 6 K CA 2.265 58.509 56.287 -0.071 0.000 0.931 6 K CB -0.318 32.109 32.500 -0.122 0.000 0.715 6 K HN 0.850 nan 8.250 nan 0.000 0.446 7 Q N 0.330 120.222 119.800 0.154 0.000 2.152 7 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 7 Q C 1.679 177.691 176.000 0.019 0.000 0.985 7 Q CA 2.094 57.988 55.803 0.151 0.000 0.863 7 Q CB 0.015 28.836 28.738 0.139 0.000 0.904 7 Q HN 0.482 nan 8.270 nan 0.000 0.422 8 E N 0.280 120.470 120.200 -0.016 0.000 2.017 8 E HA -0.205 4.145 4.350 0.000 0.000 0.193 8 E C 2.128 178.668 176.600 -0.100 0.000 0.997 8 E CA 1.574 57.948 56.400 -0.044 0.000 0.804 8 E CB -0.281 29.390 29.700 -0.048 0.000 0.757 8 E HN 0.446 nan 8.360 nan 0.000 0.448 9 I N 1.595 122.042 120.570 -0.205 0.000 2.091 9 I HA -0.288 3.882 4.170 0.000 0.000 0.239 9 I C 2.805 178.707 176.117 -0.359 0.000 1.061 9 I CA 1.407 62.432 61.300 -0.458 0.000 1.317 9 I CB -0.966 36.637 38.000 -0.662 0.000 1.031 9 I HN 0.079 nan 8.210 nan 0.000 0.401 10 V N -0.795 119.010 119.914 -0.182 0.000 2.287 10 V HA -0.287 3.833 4.120 0.000 0.000 0.248 10 V C 2.197 178.288 176.094 -0.005 0.000 1.053 10 V CA 2.030 64.297 62.300 -0.055 0.000 1.027 10 V CB -1.161 30.678 31.823 0.026 0.000 0.646 10 V HN 0.406 nan 8.190 nan 0.000 0.447 11 E N 0.649 120.835 120.200 -0.024 0.000 2.209 11 E HA -0.232 4.118 4.350 0.000 0.000 0.196 11 E C 2.218 178.857 176.600 0.064 0.000 0.993 11 E CA 1.417 57.815 56.400 -0.004 0.000 0.819 11 E CB -0.199 29.491 29.700 -0.017 0.000 0.745 11 E HN 0.790 nan 8.360 nan 0.000 0.477 12 N N -0.346 118.411 118.700 0.096 0.000 2.258 12 N HA -0.109 4.631 4.740 0.000 0.000 0.183 12 N C 1.457 177.191 175.510 0.373 0.000 1.029 12 N CA 0.903 54.075 53.050 0.204 0.000 0.857 12 N CB -0.179 38.433 38.487 0.209 0.000 1.008 12 N HN 0.128 nan 8.380 nan 0.000 0.433 13 W N 1.727 123.090 121.300 0.105 0.000 2.358 13 W HA -0.023 4.637 4.660 -0.000 0.000 0.303 13 W C 2.290 178.951 176.519 0.237 0.000 1.208 13 W CA 0.115 57.580 57.345 0.200 0.000 1.274 13 W CB -1.310 28.274 29.460 0.207 0.000 1.138 13 W HN 0.149 nan 8.180 nan 0.000 0.515 14 L N 2.172 123.590 121.223 0.325 0.000 1.990 14 L HA -0.165 4.175 4.340 0.000 0.000 0.213 14 L C -0.289 176.753 176.870 0.287 0.000 1.072 14 L CA 2.527 57.484 54.840 0.195 0.000 0.755 14 L CB -2.035 40.007 42.059 -0.028 0.000 0.889 14 L HN -0.198 nan 8.230 nan 0.000 0.432 15 P HA -0.199 nan 4.420 nan 0.000 0.217 15 P C 1.592 179.022 177.300 0.218 0.000 1.151 15 P CA 1.519 64.781 63.100 0.269 0.000 0.828 15 P CB -0.163 31.662 31.700 0.208 0.000 0.788 16 R N -1.549 119.081 120.500 0.216 0.000 2.120 16 R HA -0.137 4.203 4.340 0.000 0.000 0.234 16 R C 2.391 178.732 176.300 0.069 0.000 1.123 16 R CA 1.381 57.554 56.100 0.122 0.000 0.975 16 R CB -0.595 29.767 30.300 0.103 0.000 0.866 16 R HN 0.159 nan 8.270 nan 0.000 0.446 17 Y N -0.997 119.340 120.300 0.062 0.000 2.231 17 Y HA -0.106 4.444 4.550 -0.000 0.000 0.294 17 Y C 2.685 178.634 175.900 0.082 0.000 1.120 17 Y CA 1.763 59.891 58.100 0.047 0.000 1.141 17 Y CB -0.124 38.380 38.460 0.072 0.000 1.022 17 Y HN 0.188 nan 8.280 nan 0.000 0.523 18 T N -2.846 111.893 114.554 0.309 0.000 3.054 18 T HA -0.056 4.294 4.350 0.000 0.000 0.259 18 T C 1.222 176.002 174.700 0.133 0.000 1.092 18 T CA 0.830 63.074 62.100 0.239 0.000 1.121 18 T CB -0.045 69.046 68.868 0.371 0.000 0.912 18 T HN 0.396 nan 8.240 nan 0.000 0.489 19 Q N 0.067 119.943 119.800 0.127 0.000 2.493 19 Q HA -0.203 4.137 4.340 0.000 0.000 0.260 19 Q C 0.020 176.042 176.000 0.037 0.000 0.905 19 Q CA 0.569 56.413 55.803 0.068 0.000 1.140 19 Q CB -1.047 27.712 28.738 0.036 0.000 1.435 19 Q HN 0.793 nan 8.270 nan 0.000 0.581 20 R N 0.770 121.304 120.500 0.056 0.000 2.494 20 R HA 0.335 4.675 4.340 0.000 0.000 0.305 20 R C -0.692 175.672 176.300 0.107 0.000 0.959 20 R CA -0.706 55.352 56.100 -0.071 0.000 0.864 20 R CB 1.116 31.142 30.300 -0.457 0.000 1.159 20 R HN 0.035 nan 8.270 nan 0.000 0.446 21 Q N 3.494 123.335 119.800 0.067 0.000 2.354 21 Q HA 0.063 4.403 4.340 0.000 0.000 0.244 21 Q C 1.408 177.585 176.000 0.296 0.000 0.969 21 Q CA 0.005 55.902 55.803 0.157 0.000 0.885 21 Q CB 1.040 29.828 28.738 0.084 0.000 1.241 21 Q HN 0.749 nan 8.270 nan 0.000 0.461 22 L N 1.486 122.881 121.223 0.286 0.000 2.021 22 L HA -0.265 4.075 4.340 0.000 0.000 0.215 22 L C 2.047 179.085 176.870 0.279 0.000 1.074 22 L CA 1.726 56.734 54.840 0.280 0.000 0.760 22 L CB -0.706 41.408 42.059 0.091 0.000 0.889 22 L HN 0.700 nan 8.230 nan 0.000 0.433 23 I N -3.306 117.360 120.570 0.160 0.000 3.176 23 I HA -0.116 4.054 4.170 0.000 0.000 0.275 23 I C 0.999 177.179 176.117 0.106 0.000 1.298 23 I CA 1.006 62.374 61.300 0.114 0.000 1.445 23 I CB -0.434 37.605 38.000 0.066 0.000 1.075 23 I HN 0.141 nan 8.210 nan 0.000 0.482 24 D N 0.982 121.438 120.400 0.093 0.000 2.340 24 D HA 0.125 4.765 4.640 0.000 0.000 0.220 24 D C 0.067 176.322 176.300 -0.076 0.000 1.039 24 D CA 0.465 54.452 54.000 -0.021 0.000 0.866 24 D CB 0.038 40.773 40.800 -0.109 0.000 0.913 24 D HN 0.304 nan 8.370 nan 0.000 0.523 25 F N 1.818 121.776 119.950 0.014 0.000 2.404 25 F HA 0.153 4.680 4.527 -0.000 0.000 0.345 25 F C 1.307 177.119 175.800 0.020 0.000 1.110 25 F CA -0.616 57.391 58.000 0.012 0.000 1.130 25 F CB 1.014 40.013 39.000 -0.002 0.000 1.129 25 F HN -0.358 nan 8.300 nan 0.000 0.500 26 E N 4.104 124.427 120.200 0.206 0.000 2.371 26 E HA 0.151 4.501 4.350 0.000 0.000 0.257 26 E C -1.767 174.934 176.600 0.169 0.000 1.134 26 E CA -1.780 54.722 56.400 0.171 0.000 0.919 26 E CB 0.449 30.243 29.700 0.156 0.000 1.025 26 E HN 0.296 nan 8.360 nan 0.000 0.438 27 P HA 0.023 nan 4.420 nan 0.000 0.241 27 P C -0.614 176.574 177.300 -0.186 0.000 1.191 27 P CA 0.735 63.836 63.100 0.001 0.000 0.771 27 P CB 0.138 31.838 31.700 0.000 0.000 0.929 28 Y N 0.286 120.610 120.300 0.041 0.000 2.478 28 Y HA 0.278 4.828 4.550 0.000 0.000 0.329 28 Y C 0.404 176.327 175.900 0.038 0.000 0.967 28 Y CA -1.085 57.035 58.100 0.033 0.000 1.255 28 Y CB 0.621 39.098 38.460 0.028 0.000 1.103 28 Y HN -0.209 nan 8.280 nan 0.000 0.497 29 I N 4.756 125.380 120.570 0.091 0.000 2.460 29 I HA 0.362 4.532 4.170 0.000 0.000 0.298 29 I C -0.310 175.846 176.117 0.065 0.000 0.989 29 I CA -1.023 60.323 61.300 0.077 0.000 1.173 29 I CB 1.704 39.733 38.000 0.049 0.000 1.338 29 I HN 0.488 nan 8.210 nan 0.000 0.456 30 L N 6.225 127.471 121.223 0.037 0.000 2.333 30 L HA 0.535 4.875 4.340 0.000 0.000 0.280 30 L C -0.448 176.446 176.870 0.040 0.000 1.004 30 L CA -0.510 54.344 54.840 0.023 0.000 0.820 30 L CB 2.019 44.060 42.059 -0.030 0.000 1.247 30 L HN 0.356 nan 8.230 nan 0.000 0.416 31 L N 2.167 123.466 121.223 0.127 0.000 2.332 31 L HA 0.793 5.133 4.340 0.000 0.000 0.269 31 L C -0.029 176.991 176.870 0.250 0.000 1.016 31 L CA -0.389 54.614 54.840 0.272 0.000 0.809 31 L CB 2.208 44.501 42.059 0.389 0.000 1.280 31 L HN 0.566 nan 8.230 nan 0.000 0.447 32 T N -0.913 113.774 114.554 0.223 0.000 2.831 32 T HA 0.211 4.561 4.350 0.000 0.000 0.333 32 T C -0.795 173.646 174.700 -0.432 0.000 1.684 32 T CA -0.632 61.364 62.100 -0.174 0.000 1.049 32 T CB 1.096 69.747 68.868 -0.361 0.000 1.518 32 T HN 0.744 nan 8.240 nan 0.000 0.491 33 N N 0.921 119.227 118.700 -0.657 0.000 2.184 33 N HA 0.271 5.011 4.740 0.000 0.000 0.206 33 N C -0.297 175.080 175.510 -0.221 0.000 1.151 33 N CA -0.285 52.411 53.050 -0.589 0.000 0.878 33 N CB 0.158 38.352 38.487 -0.488 0.000 1.014 33 N HN 0.480 nan 8.380 nan 0.000 0.512 34 F N 1.459 121.280 119.950 -0.214 0.000 2.404 34 F HA 0.260 4.787 4.527 -0.000 0.000 0.358 34 F C 1.528 177.365 175.800 0.062 0.000 1.120 34 F CA -1.172 56.782 58.000 -0.076 0.000 1.144 34 F CB 1.307 40.211 39.000 -0.160 0.000 1.133 34 F HN 0.066 nan 8.300 nan 0.000 0.495 35 S N 1.397 117.285 115.700 0.313 0.000 2.399 35 S HA -0.260 4.210 4.470 0.000 0.000 0.231 35 S C 1.873 176.752 174.600 0.465 0.000 1.022 35 S CA 1.229 59.608 58.200 0.298 0.000 0.983 35 S CB -0.771 62.591 63.200 0.271 0.000 0.803 35 S HN 0.813 nan 8.310 nan 0.000 0.480 36 H N 0.128 119.436 119.070 0.398 0.000 2.319 36 H HA -0.189 4.367 4.556 0.000 0.000 0.297 36 H C 1.833 177.450 175.328 0.481 0.000 1.097 36 H CA 2.113 58.408 56.048 0.413 0.000 1.285 36 H CB -0.296 29.665 29.762 0.331 0.000 1.368 36 H HN 0.469 nan 8.280 nan 0.000 0.495 37 Y N 0.757 121.174 120.300 0.196 0.000 2.193 37 Y HA -0.232 4.318 4.550 0.000 0.000 0.285 37 Y C 2.950 178.896 175.900 0.077 0.000 1.166 37 Y CA 1.002 59.157 58.100 0.092 0.000 1.181 37 Y CB -0.679 37.861 38.460 0.133 0.000 0.976 37 Y HN 0.251 nan 8.280 nan 0.000 0.520 38 L N -1.020 120.336 121.223 0.222 0.000 2.131 38 L HA -0.295 4.045 4.340 0.000 0.000 0.210 38 L C 2.030 178.927 176.870 0.044 0.000 1.092 38 L CA 1.642 56.516 54.840 0.055 0.000 0.759 38 L CB -0.277 41.741 42.059 -0.067 0.000 0.903 38 L HN 0.346 nan 8.230 nan 0.000 0.435 39 H N -1.847 117.313 119.070 0.151 0.000 2.284 39 H HA -0.171 4.385 4.556 0.000 0.000 0.304 39 H C 2.160 177.549 175.328 0.102 0.000 1.069 39 H CA 1.897 58.021 56.048 0.127 0.000 1.327 39 H CB -0.334 29.501 29.762 0.121 0.000 1.387 39 H HN 0.242 nan 8.280 nan 0.000 0.498 40 V N 0.491 120.474 119.914 0.115 0.000 2.324 40 V HA -0.298 3.822 4.120 0.000 0.000 0.250 40 V C 2.088 178.260 176.094 0.130 0.000 1.060 40 V CA 2.112 64.441 62.300 0.049 0.000 1.042 40 V CB -0.842 30.909 31.823 -0.120 0.000 0.650 40 V HN 0.410 nan 8.190 nan 0.000 0.450 41 F N 1.906 121.872 119.950 0.026 0.000 2.043 41 F HA -0.141 4.386 4.527 0.000 0.000 0.297 41 F C 2.420 178.354 175.800 0.222 0.000 1.121 41 F CA 2.982 61.047 58.000 0.108 0.000 1.199 41 F CB -0.955 38.099 39.000 0.092 0.000 0.968 41 F HN 0.279 nan 8.300 nan 0.000 0.478 42 A N -0.261 122.787 122.820 0.379 0.000 1.898 42 A HA -0.179 4.141 4.320 0.000 0.000 0.216 42 A C 1.803 179.465 177.584 0.130 0.000 1.181 42 A CA 1.664 53.843 52.037 0.237 0.000 0.620 42 A CB -0.893 18.239 19.000 0.220 0.000 0.819 42 A HN 0.568 nan 8.150 nan 0.000 0.442 43 E N -1.142 119.142 120.200 0.139 0.000 2.321 43 E HA -0.007 4.343 4.350 0.000 0.000 0.189 43 E C 1.003 177.641 176.600 0.064 0.000 1.125 43 E CA 0.084 56.542 56.400 0.097 0.000 1.005 43 E CB -0.028 29.744 29.700 0.121 0.000 1.140 43 E HN 0.780 nan 8.360 nan 0.000 0.457 44 H N -1.534 117.480 119.070 -0.093 0.000 2.916 44 H HA 0.062 4.618 4.556 0.000 0.000 0.229 44 H C 0.516 175.635 175.328 -0.348 0.000 0.917 44 H CA 0.405 56.318 56.048 -0.226 0.000 1.048 44 H CB 0.228 29.813 29.762 -0.295 0.000 1.417 44 H HN 0.241 nan 8.280 nan 0.000 0.445 45 Y N 0.968 121.244 120.300 -0.040 0.000 2.466 45 Y HA 0.247 4.797 4.550 -0.000 0.000 0.272 45 Y C 1.799 177.630 175.900 -0.116 0.000 1.169 45 Y CA 0.624 58.652 58.100 -0.121 0.000 1.285 45 Y CB 0.679 38.985 38.460 -0.256 0.000 1.078 45 Y HN 0.504 nan 8.280 nan 0.000 0.523 46 G N 0.876 109.685 108.800 0.015 0.000 2.166 46 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 46 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 46 G C 0.250 175.173 174.900 0.039 0.000 0.986 46 G CA 0.442 45.549 45.100 0.011 0.000 0.683 46 G HN 0.386 nan 8.290 nan 0.000 0.527 47 V N -2.045 117.908 119.914 0.065 0.000 2.863 47 V HA 0.888 5.008 4.120 0.000 0.000 0.307 47 V C -1.083 175.052 176.094 0.069 0.000 1.061 47 V CA -1.807 60.531 62.300 0.062 0.000 1.024 47 V CB 1.615 33.483 31.823 0.074 0.000 1.049 47 V HN 0.198 nan 8.190 nan 0.000 0.471 48 P HA 0.499 nan 4.420 nan 0.000 0.278 48 P C -0.699 176.622 177.300 0.036 0.000 1.266 48 P CA -0.612 62.511 63.100 0.038 0.000 0.807 48 P CB 1.418 33.128 31.700 0.017 0.000 1.094 49 I N 0.816 121.393 120.570 0.011 0.000 2.353 49 I HA 0.231 4.401 4.170 0.000 0.000 0.293 49 I C 0.578 176.673 176.117 -0.036 0.000 0.992 49 I CA -0.923 60.366 61.300 -0.018 0.000 1.268 49 I CB 1.725 39.688 38.000 -0.063 0.000 1.387 49 I HN 0.121 nan 8.210 nan 0.000 0.478 50 V N 3.892 123.781 119.914 -0.042 0.000 2.581 50 V HA 0.837 4.957 4.120 0.000 0.000 0.303 50 V C 0.571 176.641 176.094 -0.040 0.000 1.041 50 V CA 0.111 62.381 62.300 -0.049 0.000 0.907 50 V CB 1.177 32.964 31.823 -0.060 0.000 0.994 50 V HN 1.058 nan 8.190 nan 0.000 0.442 51 G N 3.684 112.460 108.800 -0.039 0.000 2.225 51 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 51 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 51 G C 0.464 175.357 174.900 -0.011 0.000 1.060 51 G CA 0.736 45.830 45.100 -0.010 0.000 0.833 51 G HN 1.585 nan 8.290 nan 0.000 0.498 52 E N -1.173 118.977 120.200 -0.083 0.000 2.472 52 E HA -0.087 4.263 4.350 0.000 0.000 0.200 52 E C 1.304 177.933 176.600 0.048 0.000 1.046 52 E CA 1.095 57.456 56.400 -0.064 0.000 0.871 52 E CB -0.222 29.394 29.700 -0.141 0.000 0.806 52 E HN 0.816 nan 8.360 nan 0.000 0.533 53 H N 0.454 119.537 119.070 0.021 0.000 2.755 53 H HA 0.117 4.673 4.556 0.000 0.000 0.273 53 H C 0.344 175.671 175.328 -0.002 0.000 1.055 53 H CA 0.096 56.151 56.048 0.012 0.000 1.191 53 H CB 0.921 30.688 29.762 0.007 0.000 1.536 53 H HN 0.191 nan 8.280 nan 0.000 0.529 54 T N -0.683 113.937 114.554 0.111 0.000 2.912 54 T HA 0.349 4.699 4.350 0.000 0.000 0.280 54 T C 0.936 175.671 174.700 0.058 0.000 0.989 54 T CA -0.669 61.461 62.100 0.049 0.000 0.995 54 T CB 1.974 70.868 68.868 0.043 0.000 1.077 54 T HN 0.206 nan 8.240 nan 0.000 0.531 58 N N 0.146 118.834 118.700 -0.019 0.000 2.825 58 N HA 0.879 5.619 4.740 0.000 0.000 0.253 58 N C -1.697 173.775 175.510 -0.063 0.000 1.426 58 N CA -0.932 52.089 53.050 -0.050 0.000 0.851 58 N CB 1.728 40.197 38.487 -0.029 0.000 1.470 58 N HN 0.562 nan 8.380 nan 0.000 0.517 59 A N -0.476 122.294 122.820 -0.083 0.000 2.587 59 A HA 0.856 5.176 4.320 0.000 0.000 0.293 59 A C -1.372 176.245 177.584 0.055 0.000 1.087 59 A CA -0.666 51.394 52.037 0.038 0.000 0.692 59 A CB 1.641 20.781 19.000 0.234 0.000 1.291 59 A HN 0.806 nan 8.150 nan 0.000 0.407 60 S N -0.529 115.266 115.700 0.159 0.000 2.668 60 S HA 0.748 5.218 4.470 0.000 0.000 0.277 60 S C -0.932 173.734 174.600 0.110 0.000 1.170 60 S CA 0.313 58.587 58.200 0.123 0.000 0.994 60 S CB 1.045 64.232 63.200 -0.021 0.000 1.051 60 S HN 2.288 nan 8.310 nan 0.000 0.484 61 A N 3.380 126.237 122.820 0.063 0.000 2.520 61 A HA 0.753 5.073 4.320 0.000 0.000 0.298 61 A C -0.336 177.065 177.584 -0.305 0.000 1.051 61 A CA -0.646 51.260 52.037 -0.219 0.000 0.690 61 A CB 0.761 19.402 19.000 -0.597 0.000 1.281 61 A HN 0.952 nan 8.150 nan 0.000 0.402 62 E N 0.847 120.925 120.200 -0.202 0.000 2.183 62 E HA -0.279 4.071 4.350 0.000 0.000 0.196 62 E C 1.030 177.577 176.600 -0.088 0.000 1.364 62 E CA 1.173 57.498 56.400 -0.126 0.000 0.700 62 E CB -1.790 27.839 29.700 -0.117 0.000 1.106 62 E HN 2.369 nan 8.360 nan 0.000 0.347 63 G N -1.563 107.212 108.800 -0.042 0.000 2.184 63 G HA2 -0.337 3.623 3.960 0.000 0.000 0.264 63 G HA3 -0.337 3.623 3.960 0.000 0.000 0.264 63 G C 0.242 175.168 174.900 0.042 0.000 0.975 63 G CA 0.249 45.344 45.100 -0.008 0.000 0.642 63 G HN 0.438 nan 8.290 nan 0.000 0.536 64 V N 0.395 120.332 119.914 0.038 0.000 2.789 64 V HA 0.745 4.865 4.120 0.000 0.000 0.311 64 V C -0.024 176.131 176.094 0.102 0.000 1.073 64 V CA -0.224 62.136 62.300 0.101 0.000 0.921 64 V CB 2.252 34.135 31.823 0.099 0.000 1.009 64 V HN 0.266 nan 8.190 nan 0.000 0.426 65 T N 5.277 119.877 114.554 0.076 0.000 2.792 65 T HA 0.552 4.902 4.350 0.000 0.000 0.280 65 T C -0.821 173.812 174.700 -0.111 0.000 0.990 65 T CA -0.274 61.829 62.100 0.005 0.000 0.960 65 T CB 1.316 70.228 68.868 0.072 0.000 0.939 65 T HN 0.413 nan 8.240 nan 0.000 0.439 66 L N 5.547 126.552 121.223 -0.363 0.000 2.262 66 L HA 0.624 4.964 4.340 0.000 0.000 0.288 66 L C -1.083 175.653 176.870 -0.223 0.000 1.035 66 L CA -0.449 54.119 54.840 -0.453 0.000 0.820 66 L CB 0.063 41.450 42.059 -1.120 0.000 1.204 66 L HN 0.604 nan 8.230 nan 0.000 0.424 67 I N 4.769 125.307 120.570 -0.053 0.000 2.404 67 I HA 0.348 4.518 4.170 0.000 0.000 0.293 67 I C -0.155 176.010 176.117 0.080 0.000 0.992 67 I CA -0.644 60.685 61.300 0.050 0.000 1.149 67 I CB 1.588 39.681 38.000 0.156 0.000 1.315 67 I HN 0.575 nan 8.210 nan 0.000 0.446 68 N N 6.485 125.212 118.700 0.046 0.000 2.500 68 N HA 0.129 4.869 4.740 0.000 0.000 0.236 68 N C 0.275 175.810 175.510 0.042 0.000 1.022 68 N CA -0.436 52.605 53.050 -0.015 0.000 0.935 68 N CB 0.631 39.102 38.487 -0.026 0.000 1.147 68 N HN 0.553 nan 8.380 nan 0.000 0.512 69 F N 2.024 121.988 119.950 0.023 0.000 2.615 69 F HA 0.453 4.980 4.527 -0.000 0.000 0.297 69 F C 1.046 176.866 175.800 0.033 0.000 1.124 69 F CA 0.237 58.252 58.000 0.025 0.000 1.451 69 F CB -0.152 38.837 39.000 -0.018 0.000 1.103 69 F HN 0.446 nan 8.300 nan 0.000 0.569 73 S N -0.909 114.819 115.700 0.047 0.000 2.528 73 S HA 0.324 4.794 4.470 0.000 0.000 0.219 73 S C 2.319 176.913 174.600 -0.011 0.000 0.985 73 S CA 1.546 59.743 58.200 -0.004 0.000 0.914 73 S CB 0.138 63.321 63.200 -0.028 0.000 0.776 73 S HN 1.593 nan 8.310 nan 0.000 0.526 74 A N 2.805 125.643 122.820 0.031 0.000 1.898 74 A HA -0.053 4.267 4.320 0.000 0.000 0.216 74 A C 2.025 179.629 177.584 0.034 0.000 1.181 74 A CA 1.606 53.667 52.037 0.039 0.000 0.620 74 A CB -1.057 17.979 19.000 0.060 0.000 0.819 74 A HN 0.700 nan 8.150 nan 0.000 0.442 75 N N -0.007 118.742 118.700 0.083 0.000 2.270 75 N HA 0.020 4.760 4.740 0.000 0.000 0.181 75 N C 1.912 177.386 175.510 -0.061 0.000 1.016 75 N CA 0.836 53.962 53.050 0.126 0.000 0.870 75 N CB -0.223 38.467 38.487 0.339 0.000 0.979 75 N HN 0.498 nan 8.380 nan 0.000 0.431 76 A N 1.415 124.150 122.820 -0.142 0.000 1.851 76 A HA -0.101 4.219 4.320 0.000 0.000 0.216 76 A C 2.331 179.667 177.584 -0.412 0.000 1.195 76 A CA 1.912 53.670 52.037 -0.465 0.000 0.622 76 A CB -1.117 17.691 19.000 -0.320 0.000 0.831 76 A HN 0.333 nan 8.150 nan 0.000 0.444 77 A N -1.489 121.168 122.820 -0.272 0.000 1.969 77 A HA -0.028 4.292 4.320 0.000 0.000 0.218 77 A C 2.267 179.734 177.584 -0.194 0.000 1.169 77 A CA 2.221 54.087 52.037 -0.286 0.000 0.635 77 A CB -1.145 17.744 19.000 -0.185 0.000 0.810 77 A HN 0.466 nan 8.150 nan 0.000 0.445 78 T N 0.096 114.565 114.554 -0.142 0.000 2.643 78 T HA -0.021 4.329 4.350 0.000 0.000 0.264 78 T C 1.252 175.827 174.700 -0.209 0.000 1.045 78 T CA 0.950 62.970 62.100 -0.133 0.000 1.155 78 T CB -0.274 68.526 68.868 -0.113 0.000 0.863 78 T HN 0.309 nan 8.240 nan 0.000 0.420 82 L N 1.469 122.633 121.223 -0.098 0.000 2.191 82 L HA 0.009 4.349 4.340 0.000 0.000 0.212 82 L C 2.323 179.105 176.870 -0.146 0.000 1.103 82 L CA 0.833 55.613 54.840 -0.100 0.000 0.769 82 L CB -0.220 41.752 42.059 -0.146 0.000 0.908 82 L HN 0.022 nan 8.230 nan 0.000 0.438 83 L N -0.937 120.187 121.223 -0.165 0.000 2.465 83 L HA -0.173 4.167 4.340 0.000 0.000 0.224 83 L C 2.290 179.024 176.870 -0.228 0.000 1.145 83 L CA 0.475 55.175 54.840 -0.233 0.000 0.834 83 L CB -0.477 41.464 42.059 -0.196 0.000 0.944 83 L HN 0.570 nan 8.230 nan 0.000 0.451 84 W N 1.240 122.340 121.300 -0.334 0.000 2.468 84 W HA -0.163 4.497 4.660 0.000 0.000 0.262 84 W C 1.900 178.026 176.519 -0.656 0.000 1.241 84 W CA 1.036 58.122 57.345 -0.431 0.000 1.232 84 W CB 0.115 29.429 29.460 -0.244 0.000 1.124 84 W HN 0.182 nan 8.180 nan 0.000 0.597 85 A N 1.348 123.907 122.820 -0.435 0.000 2.067 85 A HA -0.111 4.209 4.320 0.000 0.000 0.219 85 A C 1.849 179.124 177.584 -0.516 0.000 1.158 85 A CA 1.733 53.509 52.037 -0.435 0.000 0.661 85 A CB -0.732 18.128 19.000 -0.234 0.000 0.801 85 A HN 0.595 nan 8.150 nan 0.000 0.452 86 I N -8.010 112.216 120.570 -0.573 0.000 4.442 86 I HA 0.247 4.417 4.170 0.000 0.000 0.331 86 I C -0.289 175.654 176.117 -0.290 0.000 1.364 86 I CA -0.398 60.679 61.300 -0.372 0.000 1.207 86 I CB -0.174 37.659 38.000 -0.279 0.000 1.298 86 I HN 0.186 nan 8.210 nan 0.000 0.463 87 H N 2.519 121.426 119.070 -0.272 0.000 2.499 87 H HA -0.071 4.485 4.556 0.000 0.000 0.321 87 H C -1.913 173.316 175.328 -0.165 0.000 1.026 87 H CA 0.479 56.393 56.048 -0.224 0.000 1.077 87 H CB -1.383 28.208 29.762 -0.286 0.000 1.612 87 H HN 0.451 nan 8.280 nan 0.000 0.374 88 P HA -0.031 nan 4.420 nan 0.000 0.270 88 P C 0.798 178.012 177.300 -0.144 0.000 1.221 88 P CA 0.060 63.089 63.100 -0.119 0.000 0.788 88 P CB 1.060 32.689 31.700 -0.120 0.000 0.904 89 K N -0.221 120.010 120.400 -0.281 0.000 2.361 89 K HA 0.330 4.650 4.320 0.000 0.000 0.196 89 K C 0.490 176.892 176.600 -0.330 0.000 1.039 89 K CA 0.481 56.565 56.287 -0.337 0.000 1.001 89 K CB 0.359 32.528 32.500 -0.553 0.000 0.795 89 K HN 0.596 nan 8.250 nan 0.000 0.495 90 A N 0.539 123.156 122.820 -0.338 0.000 2.560 90 A HA 0.432 4.752 4.320 0.000 0.000 0.300 90 A C -1.527 176.000 177.584 -0.096 0.000 1.062 90 A CA -0.708 51.223 52.037 -0.178 0.000 0.767 90 A CB 1.358 20.270 19.000 -0.148 0.000 1.288 90 A HN -0.099 nan 8.150 nan 0.000 0.396 91 V N 3.337 123.230 119.914 -0.035 0.000 2.487 91 V HA 0.570 4.690 4.120 0.000 0.000 0.298 91 V C -0.455 175.660 176.094 0.035 0.000 1.028 91 V CA -0.280 62.017 62.300 -0.004 0.000 0.860 91 V CB 1.625 33.430 31.823 -0.030 0.000 0.991 91 V HN 0.745 nan 8.190 nan 0.000 0.427 92 I N 4.887 125.496 120.570 0.065 0.000 2.436 92 I HA 0.417 4.587 4.170 0.000 0.000 0.289 92 I C -1.090 175.114 176.117 0.145 0.000 1.010 92 I CA -0.561 60.791 61.300 0.088 0.000 1.098 92 I CB 2.000 40.037 38.000 0.062 0.000 1.266 92 I HN 0.534 nan 8.210 nan 0.000 0.434 93 F N 7.814 127.760 119.950 -0.008 0.000 2.405 93 F HA 0.487 5.014 4.527 -0.000 0.000 0.355 93 F C -0.864 174.917 175.800 -0.031 0.000 1.121 93 F CA -0.808 57.188 58.000 -0.007 0.000 1.112 93 F CB 0.679 39.684 39.000 0.010 0.000 1.126 93 F HN 0.192 nan 8.300 nan 0.000 0.481 94 L N 7.674 128.490 121.223 -0.679 0.000 2.297 94 L HA 0.565 4.905 4.340 0.000 0.000 0.277 94 L C 0.414 176.493 176.870 -1.319 0.000 1.040 94 L CA -0.367 53.947 54.840 -0.877 0.000 0.867 94 L CB 0.364 41.981 42.059 -0.737 0.000 1.244 94 L HN 0.845 nan 8.230 nan 0.000 0.433 95 G N 2.827 110.851 108.800 -1.293 0.000 3.243 95 G HA2 0.684 4.644 3.960 0.000 0.000 0.248 95 G HA3 0.684 4.644 3.960 0.000 0.000 0.248 95 G C -1.303 173.483 174.900 -0.190 0.000 1.267 95 G CA -0.446 44.027 45.100 -1.044 0.000 0.906 95 G HN 0.464 nan 8.290 nan 0.000 0.592 96 K N -2.341 118.100 120.400 0.068 0.000 2.495 96 K HA 0.753 5.073 4.320 0.000 0.000 0.268 96 K C -0.865 175.864 176.600 0.215 0.000 1.008 96 K CA -0.796 55.637 56.287 0.242 0.000 0.882 96 K CB 1.811 34.581 32.500 0.449 0.000 1.443 96 K HN 1.103 nan 8.250 nan 0.000 0.447 97 C N -1.662 117.746 119.300 0.180 0.000 3.318 97 C HA 0.898 5.358 4.460 0.000 0.000 0.322 97 C C 0.284 175.369 174.990 0.158 0.000 1.398 97 C CA -0.467 58.662 59.018 0.184 0.000 1.339 97 C CB 0.775 28.619 27.740 0.173 0.000 1.668 97 C HN 1.033 nan 8.230 nan 0.000 0.462 98 G N -0.248 108.665 108.800 0.188 0.000 2.461 98 G HA2 0.663 4.623 3.960 0.000 0.000 0.329 98 G HA3 0.663 4.623 3.960 0.000 0.000 0.329 98 G C 0.087 175.063 174.900 0.127 0.000 1.170 98 G CA -0.023 45.181 45.100 0.173 0.000 0.935 98 G HN 1.511 nan 8.290 nan 0.000 0.492 99 G N -1.233 107.618 108.800 0.084 0.000 2.448 99 G HA2 0.600 4.560 3.960 0.000 0.000 0.285 99 G HA3 0.600 4.560 3.960 0.000 0.000 0.285 99 G C -0.566 174.351 174.900 0.027 0.000 1.176 99 G CA -0.302 44.812 45.100 0.023 0.000 0.852 99 G HN 0.600 nan 8.290 nan 0.000 0.530 106 L N 0.845 122.088 121.223 0.033 0.000 2.700 106 L HA 0.369 4.709 4.340 0.000 0.000 0.276 106 L C 1.589 178.434 176.870 -0.041 0.000 1.200 106 L CA 2.496 57.323 54.840 -0.023 0.000 0.951 106 L CB -0.456 41.596 42.059 -0.013 0.000 1.226 106 L HN 1.204 nan 8.230 nan 0.000 0.489 107 G N 1.708 110.377 108.800 -0.218 0.000 2.238 107 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 107 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 107 G C 0.363 175.096 174.900 -0.279 0.000 0.996 107 G CA -0.095 44.794 45.100 -0.352 0.000 0.632 107 G HN 0.523 nan 8.290 nan 0.000 0.503 108 D N -0.253 120.092 120.400 -0.093 0.000 2.398 108 D HA 0.546 5.186 4.640 0.000 0.000 0.247 108 D C -0.176 176.052 176.300 -0.120 0.000 1.227 108 D CA 0.347 54.361 54.000 0.023 0.000 0.980 108 D CB 0.431 41.428 40.800 0.327 0.000 1.106 108 D HN 0.235 nan 8.370 nan 0.000 0.493 109 Y N -0.207 120.179 120.300 0.143 0.000 2.429 109 Y HA 0.379 4.929 4.550 0.000 0.000 0.342 109 Y C -0.018 176.044 175.900 0.269 0.000 1.004 109 Y CA -1.124 57.057 58.100 0.136 0.000 1.075 109 Y CB 1.666 40.177 38.460 0.086 0.000 1.214 109 Y HN 0.086 nan 8.280 nan 0.000 0.455 110 L N 4.749 126.212 121.223 0.399 0.000 2.313 110 L HA 0.601 4.941 4.340 0.000 0.000 0.283 110 L C -1.682 175.371 176.870 0.306 0.000 1.013 110 L CA -0.811 54.255 54.840 0.376 0.000 0.816 110 L CB 1.292 43.516 42.059 0.276 0.000 1.236 110 L HN 0.621 nan 8.230 nan 0.000 0.419 111 L N 8.020 129.428 121.223 0.309 0.000 2.297 111 L HA 0.634 4.974 4.340 0.000 0.000 0.277 111 L C -2.346 174.638 176.870 0.190 0.000 1.040 111 L CA -1.687 53.278 54.840 0.208 0.000 0.867 111 L CB 0.740 42.904 42.059 0.175 0.000 1.244 111 L HN 0.508 nan 8.230 nan 0.000 0.433 112 P HA 0.112 nan 4.420 nan 0.000 0.270 112 P C 0.798 178.164 177.300 0.111 0.000 1.242 112 P CA 0.180 63.362 63.100 0.135 0.000 0.768 112 P CB 0.424 32.203 31.700 0.132 0.000 0.820 113 I N 0.754 121.388 120.570 0.107 0.000 3.793 113 I HA 0.557 4.727 4.170 0.000 0.000 0.315 113 I C 0.409 176.563 176.117 0.062 0.000 1.275 113 I CA -0.020 61.337 61.300 0.095 0.000 1.214 113 I CB 0.079 38.142 38.000 0.106 0.000 1.018 113 I HN 0.221 nan 8.210 nan 0.000 0.439 114 A N 0.751 123.603 122.820 0.053 0.000 2.441 114 A HA 0.815 5.135 4.320 0.000 0.000 0.295 114 A C -1.675 175.927 177.584 0.030 0.000 0.992 114 A CA -0.208 51.843 52.037 0.024 0.000 0.603 114 A CB 0.112 19.119 19.000 0.011 0.000 1.385 114 A HN 0.614 nan 8.150 nan 0.000 0.470 115 A N -0.131 122.694 122.820 0.008 0.000 2.539 115 A HA 0.787 5.107 4.320 0.000 0.000 0.296 115 A C -1.016 176.558 177.584 -0.017 0.000 1.073 115 A CA -0.442 51.597 52.037 0.004 0.000 0.700 115 A CB 0.853 19.847 19.000 -0.009 0.000 1.296 115 A HN 1.102 nan 8.150 nan 0.000 0.405 116 I N 2.203 122.759 120.570 -0.023 0.000 2.325 116 I HA 0.235 4.405 4.170 0.000 0.000 0.291 116 I C 0.465 176.478 176.117 -0.174 0.000 1.019 116 I CA -0.368 60.912 61.300 -0.033 0.000 1.302 116 I CB 1.100 39.168 38.000 0.113 0.000 1.401 116 I HN 0.573 nan 8.210 nan 0.000 0.485 117 R N 5.988 126.424 120.500 -0.107 0.000 2.605 117 R HA 0.164 4.504 4.340 0.000 0.000 0.271 117 R C 0.806 177.014 176.300 -0.152 0.000 1.418 117 R CA -0.091 55.935 56.100 -0.124 0.000 1.102 117 R CB -0.278 29.991 30.300 -0.052 0.000 1.131 117 R HN 0.893 nan 8.270 nan 0.000 0.554 118 G N 1.903 110.502 108.800 -0.335 0.000 3.575 118 G HA2 -0.033 3.927 3.960 0.000 0.000 0.273 118 G HA3 -0.033 3.927 3.960 0.000 0.000 0.273 118 G C 0.561 175.373 174.900 -0.147 0.000 1.053 118 G CA -0.401 44.530 45.100 -0.282 0.000 0.803 118 G HN 0.466 nan 8.290 nan 0.000 0.528 119 E N -0.864 119.262 120.200 -0.123 0.000 2.481 119 E HA 0.318 4.668 4.350 0.000 0.000 0.198 119 E C 1.833 178.420 176.600 -0.021 0.000 1.027 119 E CA 0.365 56.729 56.400 -0.059 0.000 0.900 119 E CB -0.069 29.591 29.700 -0.067 0.000 0.993 119 E HN 0.286 nan 8.360 nan 0.000 0.482 120 G N 0.659 109.449 108.800 -0.016 0.000 3.163 120 G HA2 -0.482 3.478 3.960 0.000 0.000 0.227 120 G HA3 -0.482 3.478 3.960 0.000 0.000 0.227 120 G C 1.602 176.518 174.900 0.026 0.000 1.300 120 G CA 1.110 46.214 45.100 0.007 0.000 0.867 120 G HN 0.330 nan 8.290 nan 0.000 0.533 121 T N 2.073 116.645 114.554 0.030 0.000 2.684 121 T HA -0.224 4.126 4.350 0.000 0.000 0.267 121 T C 2.752 177.537 174.700 0.142 0.000 1.032 121 T CA 3.581 65.727 62.100 0.077 0.000 1.155 121 T CB -0.728 68.166 68.868 0.043 0.000 0.857 121 T HN 1.500 nan 8.240 nan 0.000 0.457 122 S N 2.339 118.075 115.700 0.059 0.000 2.383 122 S HA -0.204 4.266 4.470 0.000 0.000 0.229 122 S C 1.735 176.421 174.600 0.143 0.000 1.030 122 S CA 1.608 59.850 58.200 0.070 0.000 1.002 122 S CB -0.910 62.284 63.200 -0.010 0.000 0.829 122 S HN 0.683 nan 8.310 nan 0.000 0.467 123 N N 1.618 120.369 118.700 0.085 0.000 2.443 123 N HA -0.056 4.684 4.740 0.000 0.000 0.184 123 N C 0.464 176.000 175.510 0.043 0.000 1.037 123 N CA 0.997 54.081 53.050 0.056 0.000 0.896 123 N CB -0.160 38.343 38.487 0.027 0.000 0.959 123 N HN 0.432 nan 8.380 nan 0.000 0.442 124 D N -0.903 119.537 120.400 0.068 0.000 2.328 124 D HA 0.002 4.642 4.640 0.000 0.000 0.226 124 D C 0.383 176.508 176.300 -0.292 0.000 1.066 124 D CA 0.624 54.563 54.000 -0.102 0.000 0.861 124 D CB 0.290 40.997 40.800 -0.155 0.000 0.912 124 D HN 0.412 nan 8.370 nan 0.000 0.521 125 Y N -0.734 119.533 120.300 -0.055 0.000 2.723 125 Y HA 0.326 4.876 4.550 0.000 0.000 0.272 125 Y C 0.798 176.665 175.900 -0.054 0.000 1.142 125 Y CA -0.001 58.057 58.100 -0.069 0.000 1.217 125 Y CB 1.176 39.592 38.460 -0.074 0.000 1.391 125 Y HN -0.239 nan 8.280 nan 0.000 0.479 126 L N 0.143 121.445 121.223 0.132 0.000 2.415 126 L HA 0.497 4.837 4.340 0.000 0.000 0.256 126 L C -2.705 174.197 176.870 0.053 0.000 1.010 126 L CA -2.207 52.680 54.840 0.079 0.000 0.826 126 L CB 2.475 44.600 42.059 0.110 0.000 1.405 126 L HN -0.259 nan 8.230 nan 0.000 0.410 127 P HA 0.044 nan 4.420 nan 0.000 0.268 127 P C 0.073 177.390 177.300 0.030 0.000 1.208 127 P CA -0.178 62.937 63.100 0.024 0.000 0.777 127 P CB 0.481 32.192 31.700 0.019 0.000 0.875 128 E N 1.301 121.515 120.200 0.023 0.000 2.204 128 E HA -0.220 4.130 4.350 0.000 0.000 0.195 128 E C 1.040 177.653 176.600 0.021 0.000 0.990 128 E CA 1.157 57.571 56.400 0.023 0.000 0.821 128 E CB -0.322 29.391 29.700 0.021 0.000 0.750 128 E HN 0.528 nan 8.360 nan 0.000 0.477 129 E N 1.161 121.373 120.200 0.019 0.000 2.204 129 E HA -0.080 4.270 4.350 0.000 0.000 0.195 129 E C 0.474 177.083 176.600 0.014 0.000 0.990 129 E CA 0.544 56.954 56.400 0.016 0.000 0.821 129 E CB -0.042 29.666 29.700 0.014 0.000 0.750 129 E HN 0.005 nan 8.360 nan 0.000 0.477 130 V N 3.578 123.507 119.914 0.024 0.000 2.415 130 V HA 0.100 4.220 4.120 0.000 0.000 0.267 130 V C -2.094 174.001 176.094 0.003 0.000 1.042 130 V CA -1.521 60.794 62.300 0.025 0.000 1.000 130 V CB 0.233 32.097 31.823 0.068 0.000 1.015 130 V HN 0.046 nan 8.190 nan 0.000 0.478 131 P HA 0.070 nan 4.420 nan 0.000 0.268 131 P C -0.163 177.095 177.300 -0.070 0.000 1.205 131 P CA 0.076 63.150 63.100 -0.044 0.000 0.771 131 P CB 0.480 32.147 31.700 -0.056 0.000 0.858 132 S N 2.593 118.260 115.700 -0.055 0.000 2.400 132 S HA 0.378 4.848 4.470 0.000 0.000 0.295 132 S C -0.371 174.183 174.600 -0.078 0.000 1.113 132 S CA -0.356 57.805 58.200 -0.064 0.000 1.064 132 S CB -1.105 62.064 63.200 -0.052 0.000 0.990 132 S HN 0.212 nan 8.310 nan 0.000 0.502 133 L N 5.877 127.022 121.223 -0.130 0.000 2.283 133 L HA 0.725 5.065 4.340 0.000 0.000 0.259 133 L C -1.962 174.849 176.870 -0.098 0.000 1.027 133 L CA -2.002 52.767 54.840 -0.119 0.000 0.828 133 L CB 1.863 43.814 42.059 -0.181 0.000 1.380 133 L HN 0.422 nan 8.230 nan 0.000 0.425 134 P HA 0.245 nan 4.420 nan 0.000 0.286 134 P C -1.136 176.167 177.300 0.005 0.000 1.292 134 P CA -0.579 62.519 63.100 -0.004 0.000 0.842 134 P CB 1.766 33.484 31.700 0.030 0.000 1.207 135 S N -0.138 115.583 115.700 0.036 0.000 2.528 135 S HA 0.090 4.560 4.470 0.000 0.000 0.277 135 S C 0.973 175.639 174.600 0.110 0.000 1.297 135 S CA -0.546 57.697 58.200 0.072 0.000 1.052 135 S CB -0.496 62.747 63.200 0.073 0.000 0.917 135 S HN 0.358 nan 8.310 nan 0.000 0.492 136 F N 4.794 124.739 119.950 -0.009 0.000 2.126 136 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 136 F C 2.374 178.180 175.800 0.010 0.000 1.096 136 F CA 2.167 60.166 58.000 -0.001 0.000 1.255 136 F CB -0.997 38.002 39.000 -0.001 0.000 0.997 136 F HN 0.706 nan 8.300 nan 0.000 0.479 137 S N 0.189 115.879 115.700 -0.017 0.000 2.365 137 S HA -0.239 4.231 4.470 0.000 0.000 0.221 137 S C 2.229 176.750 174.600 -0.132 0.000 1.037 137 S CA 1.904 60.048 58.200 -0.093 0.000 1.060 137 S CB -1.059 62.147 63.200 0.009 0.000 0.974 137 S HN 0.258 nan 8.310 nan 0.000 0.427 138 V N 2.264 122.144 119.914 -0.056 0.000 2.324 138 V HA -0.184 3.936 4.120 0.000 0.000 0.250 138 V C 2.297 178.339 176.094 -0.086 0.000 1.060 138 V CA 1.787 64.061 62.300 -0.044 0.000 1.042 138 V CB -0.963 30.858 31.823 -0.002 0.000 0.650 138 V HN 0.319 nan 8.190 nan 0.000 0.450 139 L N 0.353 121.510 121.223 -0.110 0.000 1.970 139 L HA -0.175 4.165 4.340 0.000 0.000 0.212 139 L C 2.592 179.334 176.870 -0.213 0.000 1.071 139 L CA 2.221 56.988 54.840 -0.122 0.000 0.751 139 L CB -0.860 41.157 42.059 -0.069 0.000 0.889 139 L HN 0.172 nan 8.230 nan 0.000 0.432 140 R N -0.806 119.457 120.500 -0.395 0.000 2.096 140 R HA -0.216 4.124 4.340 0.000 0.000 0.240 140 R C 2.199 178.369 176.300 -0.218 0.000 1.139 140 R CA 1.660 57.531 56.100 -0.383 0.000 0.952 140 R CB -0.540 29.414 30.300 -0.576 0.000 0.854 140 R HN 0.584 nan 8.270 nan 0.000 0.436 141 A N 0.981 123.695 122.820 -0.176 0.000 1.892 141 A HA -0.205 4.115 4.320 0.000 0.000 0.218 141 A C 2.150 179.664 177.584 -0.115 0.000 1.188 141 A CA 1.781 53.752 52.037 -0.109 0.000 0.631 141 A CB -0.639 18.324 19.000 -0.062 0.000 0.822 141 A HN 0.370 nan 8.150 nan 0.000 0.447 142 I N -0.852 119.641 120.570 -0.128 0.000 2.286 142 I HA -0.224 3.946 4.170 0.000 0.000 0.248 142 I C 2.807 178.768 176.117 -0.261 0.000 1.115 142 I CA 1.371 62.576 61.300 -0.158 0.000 1.392 142 I CB -0.411 37.509 38.000 -0.133 0.000 1.065 142 I HN 0.423 nan 8.210 nan 0.000 0.418 143 S N 0.558 116.094 115.700 -0.274 0.000 2.365 143 S HA -0.226 4.244 4.470 0.000 0.000 0.221 143 S C 2.287 176.747 174.600 -0.233 0.000 1.037 143 S CA 2.300 60.290 58.200 -0.350 0.000 1.060 143 S CB -0.263 62.841 63.200 -0.160 0.000 0.974 143 S HN 0.447 nan 8.310 nan 0.000 0.427 144 S N 1.999 117.621 115.700 -0.130 0.000 2.365 144 S HA -0.156 4.314 4.470 0.000 0.000 0.221 144 S C 2.269 176.818 174.600 -0.085 0.000 1.037 144 S CA 1.368 59.523 58.200 -0.075 0.000 1.060 144 S CB -1.177 61.987 63.200 -0.060 0.000 0.974 144 S HN 0.768 nan 8.310 nan 0.000 0.427 145 A N 1.322 124.082 122.820 -0.101 0.000 1.971 145 A HA -0.198 4.122 4.320 0.000 0.000 0.222 145 A C 2.100 179.616 177.584 -0.113 0.000 1.182 145 A CA 1.824 53.806 52.037 -0.092 0.000 0.649 145 A CB -0.937 18.008 19.000 -0.093 0.000 0.818 145 A HN 0.541 nan 8.150 nan 0.000 0.458 146 I N -1.044 119.416 120.570 -0.184 0.000 2.233 146 I HA -0.262 3.908 4.170 0.000 0.000 0.243 146 I C 2.813 178.905 176.117 -0.041 0.000 1.093 146 I CA 1.384 62.571 61.300 -0.188 0.000 1.380 146 I CB -0.604 37.144 38.000 -0.420 0.000 1.067 146 I HN 0.452 nan 8.210 nan 0.000 0.413 147 Q N 1.016 120.818 119.800 0.003 0.000 2.020 147 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 147 Q C 1.770 177.784 176.000 0.023 0.000 0.982 147 Q CA 1.699 57.543 55.803 0.068 0.000 0.838 147 Q CB -0.550 28.238 28.738 0.082 0.000 0.899 147 Q HN 0.585 nan 8.270 nan 0.000 0.423 148 N N 0.642 119.341 118.700 -0.002 0.000 2.405 148 N HA -0.170 4.570 4.740 0.000 0.000 0.189 148 N C 0.791 176.300 175.510 -0.003 0.000 1.021 148 N CA 0.743 53.790 53.050 -0.005 0.000 0.891 148 N CB 0.019 38.497 38.487 -0.015 0.000 0.955 148 N HN 0.166 nan 8.380 nan 0.000 0.443 149 K N -0.296 120.102 120.400 -0.003 0.000 2.478 149 K HA 0.127 4.447 4.320 0.000 0.000 0.205 149 K C 0.556 177.164 176.600 0.015 0.000 1.033 149 K CA -0.082 56.207 56.287 0.003 0.000 1.091 149 K CB 1.047 33.545 32.500 -0.004 0.000 0.844 149 K HN 0.106 nan 8.250 nan 0.000 0.507 150 G N 2.393 111.206 108.800 0.020 0.000 2.258 150 G HA2 -0.278 3.682 3.960 0.000 0.000 0.274 150 G HA3 -0.278 3.682 3.960 0.000 0.000 0.274 150 G C -0.041 174.881 174.900 0.037 0.000 1.021 150 G CA 0.518 45.633 45.100 0.025 0.000 0.798 150 G HN 0.080 nan 8.290 nan 0.000 0.507 151 K N 0.149 120.582 120.400 0.056 0.000 2.098 151 K HA 0.409 4.729 4.320 0.000 0.000 0.257 151 K C -0.310 176.354 176.600 0.106 0.000 0.999 151 K CA -0.591 55.747 56.287 0.086 0.000 0.924 151 K CB 0.813 33.367 32.500 0.089 0.000 1.028 151 K HN 0.111 nan 8.250 nan 0.000 0.466 152 D N 1.596 122.038 120.400 0.069 0.000 2.233 152 D HA 0.245 4.885 4.640 0.000 0.000 0.240 152 D C -0.780 175.501 176.300 -0.032 0.000 1.074 152 D CA -0.084 53.872 54.000 -0.075 0.000 0.838 152 D CB 0.623 41.304 40.800 -0.198 0.000 1.124 152 D HN 0.306 nan 8.370 nan 0.000 0.475 153 Y N -0.532 119.635 120.300 -0.222 0.000 2.512 153 Y HA 0.662 5.212 4.550 0.000 0.000 0.348 153 Y C -1.023 174.741 175.900 -0.225 0.000 0.990 153 Y CA -1.511 56.497 58.100 -0.153 0.000 1.033 153 Y CB 0.560 39.019 38.460 -0.003 0.000 1.259 153 Y HN 0.243 nan 8.280 nan 0.000 0.461 154 W N 1.225 122.638 121.300 0.188 0.000 2.253 154 W HA 0.683 5.343 4.660 0.000 0.000 0.348 154 W C -0.225 176.407 176.519 0.189 0.000 1.229 154 W CA -0.567 56.835 57.345 0.095 0.000 1.335 154 W CB 1.782 31.298 29.460 0.093 0.000 1.165 154 W HN 0.564 nan 8.180 nan 0.000 0.631 155 T N 0.114 114.917 114.554 0.416 0.000 2.900 155 T HA 0.730 5.080 4.350 0.000 0.000 0.295 155 T C -0.135 174.698 174.700 0.222 0.000 1.044 155 T CA 0.168 62.448 62.100 0.299 0.000 0.995 155 T CB 1.403 70.414 68.868 0.238 0.000 1.072 155 T HN 0.836 nan 8.240 nan 0.000 0.473 156 G N 1.287 110.191 108.800 0.174 0.000 2.350 156 G HA2 0.389 4.349 3.960 0.000 0.000 0.276 156 G HA3 0.389 4.349 3.960 0.000 0.000 0.276 156 G C -0.650 174.313 174.900 0.106 0.000 1.313 156 G CA -0.048 45.124 45.100 0.121 0.000 0.903 156 G HN 0.994 nan 8.290 nan 0.000 0.490 157 T N -2.504 112.100 114.554 0.082 0.000 2.918 157 T HA 0.747 5.097 4.350 0.000 0.000 0.286 157 T C -0.594 174.156 174.700 0.084 0.000 1.026 157 T CA -0.335 61.811 62.100 0.077 0.000 1.031 157 T CB 1.929 70.832 68.868 0.059 0.000 1.046 157 T HN 1.779 nan 8.240 nan 0.000 0.479 158 V N 2.952 122.921 119.914 0.091 0.000 2.513 158 V HA 0.540 4.660 4.120 0.000 0.000 0.299 158 V C -1.460 174.700 176.094 0.109 0.000 1.035 158 V CA -1.132 61.233 62.300 0.109 0.000 0.889 158 V CB 1.318 33.215 31.823 0.123 0.000 0.988 158 V HN 0.936 nan 8.190 nan 0.000 0.440 159 Y N 4.529 124.824 120.300 -0.009 0.000 2.350 159 Y HA 0.510 5.060 4.550 0.000 0.000 0.340 159 Y C 0.465 176.372 175.900 0.012 0.000 1.006 159 Y CA -0.073 58.009 58.100 -0.031 0.000 1.166 159 Y CB 1.090 39.483 38.460 -0.112 0.000 1.168 159 Y HN 0.694 nan 8.280 nan 0.000 0.502 160 T N 5.644 119.956 114.554 -0.402 0.000 2.733 160 T HA 0.287 4.637 4.350 0.000 0.000 0.294 160 T C -0.094 174.390 174.700 -0.359 0.000 0.956 160 T CA -0.390 61.566 62.100 -0.240 0.000 0.987 160 T CB 0.884 69.659 68.868 -0.155 0.000 0.920 160 T HN 0.729 nan 8.240 nan 0.000 0.470 161 T N 1.936 116.439 114.554 -0.086 0.000 2.910 161 T HA 0.416 4.766 4.350 0.000 0.000 0.287 161 T C 0.451 175.186 174.700 0.059 0.000 1.050 161 T CA -0.786 61.331 62.100 0.027 0.000 1.011 161 T CB 1.152 70.169 68.868 0.248 0.000 1.195 161 T HN 0.568 nan 8.240 nan 0.000 0.540 162 N N -0.147 118.589 118.700 0.061 0.000 2.177 162 N HA 0.218 4.958 4.740 0.000 0.000 0.218 162 N C 0.083 175.637 175.510 0.073 0.000 1.182 162 N CA -0.227 52.859 53.050 0.060 0.000 0.882 162 N CB 0.712 39.222 38.487 0.037 0.000 1.052 162 N HN 0.254 nan 8.380 nan 0.000 0.519 163 R N 1.539 122.088 120.500 0.081 0.000 2.207 163 R HA 0.291 4.631 4.340 0.000 0.000 0.334 163 R C 0.688 177.133 176.300 0.243 0.000 1.013 163 R CA -0.276 55.874 56.100 0.084 0.000 0.858 163 R CB 0.585 30.840 30.300 -0.075 0.000 1.094 163 R HN 0.122 nan 8.270 nan 0.000 0.457 164 R N 2.098 122.725 120.500 0.212 0.000 2.080 164 R HA 0.073 4.413 4.340 0.000 0.000 0.222 164 R C 0.246 176.667 176.300 0.201 0.000 1.107 164 R CA 0.758 57.001 56.100 0.239 0.000 0.980 164 R CB 0.378 30.762 30.300 0.139 0.000 0.879 164 R HN 0.278 nan 8.270 nan 0.000 0.439 165 V N 2.741 122.750 119.914 0.159 0.000 2.304 165 V HA 0.078 4.198 4.120 0.000 0.000 0.262 165 V C 0.299 176.463 176.094 0.117 0.000 1.061 165 V CA -0.245 62.119 62.300 0.106 0.000 0.872 165 V CB 0.401 32.325 31.823 0.168 0.000 1.077 165 V HN 0.505 nan 8.190 nan 0.000 0.480 166 W N 2.183 123.423 121.300 -0.100 0.000 2.576 166 W HA 0.261 4.921 4.660 -0.000 0.000 0.236 166 W C 0.813 177.169 176.519 -0.272 0.000 0.989 166 W CA -0.090 57.044 57.345 -0.352 0.000 1.254 166 W CB -0.105 29.149 29.460 -0.344 0.000 0.857 166 W HN 0.447 nan 8.180 nan 0.000 0.662 167 E N 2.081 121.898 120.200 -0.639 0.000 2.236 167 E HA -0.288 4.062 4.350 0.000 0.000 0.205 167 E C 1.722 178.254 176.600 -0.113 0.000 1.028 167 E CA 3.108 59.207 56.400 -0.502 0.000 0.827 167 E CB -1.123 28.304 29.700 -0.456 0.000 0.735 167 E HN 0.705 nan 8.360 nan 0.000 0.470 168 Y N -0.407 119.887 120.300 -0.010 0.000 2.420 168 Y HA 0.135 4.685 4.550 0.000 0.000 0.292 168 Y C 0.681 176.642 175.900 0.101 0.000 1.119 168 Y CA 0.291 58.411 58.100 0.033 0.000 1.229 168 Y CB -0.180 38.288 38.460 0.012 0.000 1.026 168 Y HN -0.209 nan 8.280 nan 0.000 0.554 169 D N 2.057 122.090 120.400 -0.612 0.000 2.348 169 D HA -0.035 4.605 4.640 0.000 0.000 0.259 169 D C 0.497 176.843 176.300 0.077 0.000 1.296 169 D CA 0.302 54.157 54.000 -0.242 0.000 0.931 169 D CB 0.924 41.527 40.800 -0.329 0.000 1.067 169 D HN 0.418 nan 8.370 nan 0.000 0.503 170 E N 3.134 123.396 120.200 0.104 0.000 2.285 170 E HA -0.092 4.258 4.350 0.000 0.000 0.194 170 E C 1.686 178.340 176.600 0.091 0.000 0.997 170 E CA 0.737 57.197 56.400 0.101 0.000 0.845 170 E CB 0.159 29.909 29.700 0.082 0.000 0.782 170 E HN 0.495 nan 8.360 nan 0.000 0.491 171 K N -0.858 119.605 120.400 0.105 0.000 2.062 171 K HA -0.113 4.207 4.320 0.000 0.000 0.205 171 K C 1.879 178.550 176.600 0.119 0.000 1.051 171 K CA 1.022 57.365 56.287 0.094 0.000 0.941 171 K CB -0.269 32.287 32.500 0.093 0.000 0.719 171 K HN 0.142 nan 8.250 nan 0.000 0.440 172 F N 1.972 121.921 119.950 -0.001 0.000 2.146 172 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 172 F C 1.611 177.391 175.800 -0.033 0.000 1.096 172 F CA 1.501 59.491 58.000 -0.017 0.000 1.275 172 F CB 0.064 39.037 39.000 -0.045 0.000 1.008 172 F HN -0.082 nan 8.300 nan 0.000 0.480 173 K N -0.192 120.227 120.400 0.031 0.000 2.283 173 K HA -0.146 4.174 4.320 0.000 0.000 0.202 173 K C 1.482 177.985 176.600 -0.162 0.000 1.048 173 K CA 1.269 57.517 56.287 -0.066 0.000 0.948 173 K CB -0.235 32.350 32.500 0.142 0.000 0.742 173 K HN 0.279 nan 8.250 nan 0.000 0.458 174 D N -0.126 120.214 120.400 -0.100 0.000 2.194 174 D HA -0.126 4.514 4.640 0.000 0.000 0.204 174 D C 1.627 177.821 176.300 -0.176 0.000 0.964 174 D CA 0.724 54.658 54.000 -0.109 0.000 0.846 174 D CB -0.078 40.698 40.800 -0.039 0.000 0.962 174 D HN 0.164 nan 8.370 nan 0.000 0.490 175 Y N 1.333 121.446 120.300 -0.311 0.000 2.145 175 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 175 Y C 1.847 177.443 175.900 -0.508 0.000 1.145 175 Y CA 1.134 59.012 58.100 -0.369 0.000 1.148 175 Y CB -0.372 37.850 38.460 -0.397 0.000 0.981 175 Y HN -0.153 nan 8.280 nan 0.000 0.507 176 L N 0.461 121.121 121.223 -0.938 0.000 2.046 176 L HA -0.156 4.184 4.340 0.000 0.000 0.208 176 L C 2.573 179.051 176.870 -0.653 0.000 1.077 176 L CA 1.839 56.072 54.840 -1.011 0.000 0.747 176 L CB -1.328 40.167 42.059 -0.940 0.000 0.896 176 L HN 0.129 nan 8.230 nan 0.000 0.432 177 R N 0.110 120.320 120.500 -0.483 0.000 2.117 177 R HA -0.154 4.186 4.340 0.000 0.000 0.243 177 R C 2.336 178.371 176.300 -0.442 0.000 1.143 177 R CA 1.611 57.488 56.100 -0.372 0.000 0.968 177 R CB -0.392 29.754 30.300 -0.257 0.000 0.863 177 R HN 0.537 nan 8.270 nan 0.000 0.444 178 S N -1.888 113.551 115.700 -0.435 0.000 2.593 178 S HA -0.043 4.427 4.470 0.000 0.000 0.217 178 S C 1.567 175.971 174.600 -0.326 0.000 0.966 178 S CA 0.666 58.652 58.200 -0.357 0.000 0.914 178 S CB -0.013 63.052 63.200 -0.224 0.000 0.776 178 S HN 0.506 nan 8.310 nan 0.000 0.523 179 T N -2.367 111.920 114.554 -0.444 0.000 3.057 179 T HA 0.138 4.488 4.350 0.000 0.000 0.254 179 T C 0.791 175.462 174.700 -0.049 0.000 1.094 179 T CA 0.679 62.610 62.100 -0.281 0.000 1.088 179 T CB -0.713 67.910 68.868 -0.408 0.000 0.934 179 T HN 0.549 nan 8.240 nan 0.000 0.497 180 H N 0.060 119.011 119.070 -0.198 0.000 3.641 180 H HA -0.135 4.421 4.556 0.000 0.000 0.193 180 H C 0.763 176.027 175.328 -0.107 0.000 1.013 180 H CA 0.416 56.385 56.048 -0.131 0.000 1.212 180 H CB -1.879 27.829 29.762 -0.090 0.000 1.089 180 H HN 0.796 nan 8.280 nan 0.000 0.339 181 A N 0.573 123.364 122.820 -0.050 0.000 2.520 181 A HA 0.267 4.587 4.320 0.000 0.000 0.235 181 A C 1.389 178.950 177.584 -0.039 0.000 1.065 181 A CA 0.804 52.829 52.037 -0.020 0.000 0.764 181 A CB 0.288 19.279 19.000 -0.015 0.000 1.002 181 A HN 0.344 nan 8.150 nan 0.000 0.502 182 S N 0.917 116.614 115.700 -0.004 0.000 2.425 182 S HA 0.284 4.754 4.470 0.000 0.000 0.225 182 S C 1.010 175.596 174.600 -0.023 0.000 1.024 182 S CA 0.742 58.922 58.200 -0.034 0.000 0.951 182 S CB 0.019 63.209 63.200 -0.016 0.000 0.796 182 S HN 1.272 nan 8.310 nan 0.000 0.498 183 G N 0.074 108.893 108.800 0.031 0.000 2.866 183 G HA2 0.604 4.564 3.960 0.000 0.000 0.289 183 G HA3 0.604 4.564 3.960 0.000 0.000 0.289 183 G C -1.892 173.076 174.900 0.113 0.000 1.396 183 G CA -0.503 44.641 45.100 0.073 0.000 0.848 183 G HN 0.059 nan 8.290 nan 0.000 0.515 184 V N 1.852 121.869 119.914 0.172 0.000 2.569 184 V HA 0.508 4.628 4.120 0.000 0.000 0.301 184 V C -1.180 175.064 176.094 0.250 0.000 1.044 184 V CA -0.674 61.757 62.300 0.219 0.000 0.874 184 V CB 1.448 33.410 31.823 0.232 0.000 1.002 184 V HN 1.002 nan 8.190 nan 0.000 0.424 188 T N 1.230 115.747 114.554 -0.062 0.000 2.620 188 T HA -0.316 4.034 4.350 0.000 0.000 0.267 188 T C 1.933 176.583 174.700 -0.085 0.000 1.044 188 T CA 2.340 64.415 62.100 -0.043 0.000 1.161 188 T CB -0.497 68.440 68.868 0.116 0.000 0.862 188 T HN 0.348 nan 8.240 nan 0.000 0.438 189 A N 1.270 124.044 122.820 -0.078 0.000 1.865 189 A HA -0.167 4.153 4.320 0.000 0.000 0.217 189 A C 2.608 180.114 177.584 -0.129 0.000 1.191 189 A CA 2.427 54.408 52.037 -0.093 0.000 0.623 189 A CB -1.459 17.478 19.000 -0.106 0.000 0.826 189 A HN 0.520 nan 8.150 nan 0.000 0.444 190 T N 0.638 115.099 114.554 -0.154 0.000 2.665 190 T HA -0.096 4.254 4.350 0.000 0.000 0.268 190 T C 1.101 175.640 174.700 -0.268 0.000 1.035 190 T CA 1.225 63.203 62.100 -0.204 0.000 1.151 190 T CB -0.667 68.083 68.868 -0.196 0.000 0.862 190 T HN 0.328 nan 8.240 nan 0.000 0.438 194 V N 2.083 121.811 119.914 -0.311 0.000 2.515 194 V HA 0.014 4.134 4.120 0.000 0.000 0.250 194 V C 2.714 178.670 176.094 -0.230 0.000 1.058 194 V CA 2.505 64.518 62.300 -0.477 0.000 1.064 194 V CB -1.122 30.232 31.823 -0.781 0.000 0.675 194 V HN 0.639 nan 8.190 nan 0.000 0.461 195 G N -0.598 108.112 108.800 -0.150 0.000 2.421 195 G HA2 -0.299 3.661 3.960 0.000 0.000 0.216 195 G HA3 -0.299 3.661 3.960 0.000 0.000 0.216 195 G C 1.530 176.461 174.900 0.051 0.000 1.171 195 G CA 0.956 46.020 45.100 -0.061 0.000 0.775 195 G HN 0.452 nan 8.290 nan 0.000 0.543 196 F N 2.629 122.530 119.950 -0.081 0.000 2.102 196 F HA 0.053 4.580 4.527 -0.000 0.000 0.298 196 F C 2.794 178.573 175.800 -0.035 0.000 1.105 196 F CA 1.026 59.002 58.000 -0.041 0.000 1.239 196 F CB -0.625 38.353 39.000 -0.038 0.000 0.991 196 F HN 0.233 nan 8.300 nan 0.000 0.474 197 A N 0.106 122.871 122.820 -0.091 0.000 1.948 197 A HA -0.246 4.074 4.320 0.000 0.000 0.220 197 A C 1.876 179.325 177.584 -0.224 0.000 1.177 197 A CA 1.984 53.904 52.037 -0.195 0.000 0.636 197 A CB -0.861 18.109 19.000 -0.050 0.000 0.815 197 A HN 0.520 nan 8.150 nan 0.000 0.449 198 N N -0.170 118.449 118.700 -0.135 0.000 2.314 198 N HA 0.039 4.779 4.740 0.000 0.000 0.200 198 N C -0.560 175.044 175.510 0.156 0.000 1.135 198 N CA 0.218 53.243 53.050 -0.043 0.000 0.835 198 N CB 0.053 38.558 38.487 0.030 0.000 0.989 198 N HN 0.412 nan 8.380 nan 0.000 0.478 199 K N 0.496 120.901 120.400 0.007 0.000 3.077 199 K HA -0.177 4.143 4.320 0.000 0.000 0.264 199 K C -0.534 176.135 176.600 0.114 0.000 1.008 199 K CA 0.654 56.970 56.287 0.047 0.000 0.740 199 K CB -1.584 30.974 32.500 0.096 0.000 1.273 199 K HN 0.341 nan 8.250 nan 0.000 0.477 200 I N 2.138 122.766 120.570 0.097 0.000 2.359 200 I HA 0.199 4.369 4.170 0.000 0.000 0.284 200 I C -1.189 174.963 176.117 0.058 0.000 1.018 200 I CA -2.094 59.244 61.300 0.063 0.000 1.173 200 I CB 0.983 38.998 38.000 0.025 0.000 1.326 200 I HN -0.036 nan 8.210 nan 0.000 0.462 204 A N -0.683 122.219 122.820 0.136 0.000 2.413 204 A HA 0.851 5.171 4.320 0.000 0.000 0.307 204 A C -1.496 176.165 177.584 0.129 0.000 1.087 204 A CA -0.693 51.462 52.037 0.197 0.000 0.750 204 A CB 2.026 21.243 19.000 0.362 0.000 1.296 204 A HN 1.764 nan 8.150 nan 0.000 0.423 205 L N 2.508 123.793 121.223 0.103 0.000 2.417 205 L HA 0.545 4.885 4.340 0.000 0.000 0.259 205 L C -1.326 175.722 176.870 0.297 0.000 1.023 205 L CA -0.053 54.898 54.840 0.184 0.000 0.901 205 L CB 0.490 42.660 42.059 0.186 0.000 1.227 205 L HN 0.611 nan 8.230 nan 0.000 0.454 206 L N 3.864 125.230 121.223 0.238 0.000 2.334 206 L HA 0.439 4.779 4.340 0.000 0.000 0.277 206 L C -0.377 176.608 176.870 0.192 0.000 1.075 206 L CA -0.786 54.174 54.840 0.199 0.000 0.804 206 L CB 1.334 43.496 42.059 0.172 0.000 1.174 206 L HN 0.428 nan 8.230 nan 0.000 0.438 207 L N 3.531 124.801 121.223 0.077 0.000 2.264 207 L HA 0.405 4.745 4.340 0.000 0.000 0.289 207 L C -0.262 176.545 176.870 -0.105 0.000 1.044 207 L CA -0.167 54.550 54.840 -0.206 0.000 0.807 207 L CB 0.913 42.801 42.059 -0.283 0.000 1.192 207 L HN 0.307 nan 8.230 nan 0.000 0.425 208 I N 4.462 124.956 120.570 -0.126 0.000 2.662 208 I HA 0.162 4.332 4.170 0.000 0.000 0.285 208 I C 0.729 176.788 176.117 -0.097 0.000 1.161 208 I CA 1.079 62.355 61.300 -0.041 0.000 1.415 208 I CB 0.457 38.465 38.000 0.012 0.000 1.385 208 I HN 0.710 nan 8.210 nan 0.000 0.552 209 S N 3.795 119.478 115.700 -0.028 0.000 2.745 209 S HA 0.534 5.004 4.470 0.000 0.000 0.306 209 S C -0.106 174.490 174.600 -0.007 0.000 1.137 209 S CA -0.562 57.615 58.200 -0.039 0.000 0.900 209 S CB 1.270 64.467 63.200 -0.004 0.000 1.176 209 S HN 0.731 nan 8.310 nan 0.000 0.520 210 D N -0.742 119.646 120.400 -0.020 0.000 2.571 210 D HA 0.242 4.882 4.640 0.000 0.000 0.239 210 D C 0.191 176.478 176.300 -0.021 0.000 1.267 210 D CA -0.154 53.834 54.000 -0.020 0.000 0.823 210 D CB 0.040 40.818 40.800 -0.038 0.000 1.056 210 D HN 0.516 nan 8.370 nan 0.000 0.494 211 R N 1.169 121.679 120.500 0.016 0.000 2.499 211 R HA 0.337 4.677 4.340 0.000 0.000 0.252 211 R C -3.038 173.354 176.300 0.153 0.000 1.309 211 R CA -0.793 55.345 56.100 0.062 0.000 1.425 211 R CB -0.853 29.442 30.300 -0.009 0.000 1.392 211 R HN 0.203 nan 8.270 nan 0.000 0.766 215 P HA -0.018 nan 4.420 nan 0.000 0.198 215 P C -0.607 176.566 177.300 -0.211 0.000 1.043 215 P CA 1.952 64.801 63.100 -0.419 0.000 0.892 215 P CB -0.038 31.365 31.700 -0.495 0.000 0.701 231 F N 1.661 121.666 119.950 0.093 0.000 2.668 231 F HA 0.762 5.289 4.527 0.000 0.000 0.301 231 F C 2.291 178.150 175.800 0.098 0.000 1.106 231 F CA -0.194 57.866 58.000 0.100 0.000 1.289 231 F CB 0.049 39.098 39.000 0.082 0.000 1.006 231 F HN 0.671 nan 8.300 nan 0.000 0.535 232 A N 0.631 123.545 122.820 0.156 0.000 1.869 232 A HA -0.250 4.070 4.320 0.000 0.000 0.218 232 A C 2.220 179.634 177.584 -0.283 0.000 1.203 232 A CA 2.246 54.057 52.037 -0.376 0.000 0.638 232 A CB -0.612 18.157 19.000 -0.386 0.000 0.831 232 A HN 0.441 nan 8.150 nan 0.000 0.450 233 E N -0.961 119.177 120.200 -0.103 0.000 2.077 233 E HA -0.221 4.129 4.350 0.000 0.000 0.193 233 E C 2.133 178.748 176.600 0.025 0.000 0.989 233 E CA 1.182 57.543 56.400 -0.065 0.000 0.800 233 E CB -0.215 29.457 29.700 -0.048 0.000 0.746 233 E HN 0.847 nan 8.360 nan 0.000 0.452 234 E N 0.549 120.812 120.200 0.104 0.000 2.110 234 E HA -0.243 4.107 4.350 0.000 0.000 0.193 234 E C 1.998 178.754 176.600 0.261 0.000 0.988 234 E CA 1.036 57.537 56.400 0.168 0.000 0.804 234 E CB -0.060 29.774 29.700 0.224 0.000 0.745 234 E HN 0.408 nan 8.360 nan 0.000 0.458 235 H N -0.190 119.028 119.070 0.246 0.000 2.299 235 H HA 0.013 4.569 4.556 -0.000 0.000 0.302 235 H C 1.045 176.482 175.328 0.183 0.000 1.078 235 H CA 0.500 56.736 56.048 0.313 0.000 1.323 235 H CB 0.138 30.216 29.762 0.528 0.000 1.381 235 H HN 0.049 nan 8.280 nan 0.000 0.498 239 G N 0.944 109.777 108.800 0.055 0.000 2.404 239 G HA2 -0.122 3.838 3.960 0.000 0.000 0.215 239 G HA3 -0.122 3.838 3.960 0.000 0.000 0.215 239 G C 1.315 176.248 174.900 0.056 0.000 1.174 239 G CA 1.133 46.262 45.100 0.047 0.000 0.780 239 G HN 0.207 nan 8.290 nan 0.000 0.537 240 I N 0.904 121.520 120.570 0.077 0.000 2.179 240 I HA -0.144 4.026 4.170 0.000 0.000 0.242 240 I C 2.354 178.496 176.117 0.041 0.000 1.088 240 I CA 1.313 62.660 61.300 0.079 0.000 1.357 240 I CB -0.388 37.680 38.000 0.113 0.000 1.051 240 I HN 0.038 nan 8.210 nan 0.000 0.409 241 D N 1.104 121.521 120.400 0.028 0.000 2.149 241 D HA -0.206 4.434 4.640 0.000 0.000 0.194 241 D C 2.207 178.504 176.300 -0.005 0.000 1.001 241 D CA 1.731 55.734 54.000 0.004 0.000 0.849 241 D CB -0.113 40.682 40.800 -0.009 0.000 0.939 241 D HN 0.380 nan 8.370 nan 0.000 0.449 242 A N -0.082 122.736 122.820 -0.003 0.000 1.877 242 A HA -0.134 4.186 4.320 0.000 0.000 0.216 242 A C 2.039 179.638 177.584 0.026 0.000 1.186 242 A CA 0.917 52.950 52.037 -0.007 0.000 0.620 242 A CB -0.725 18.268 19.000 -0.012 0.000 0.822 242 A HN 0.176 nan 8.150 nan 0.000 0.443 243 L N -0.013 121.245 121.223 0.058 0.000 2.042 243 L HA -0.187 4.153 4.340 0.000 0.000 0.210 243 L C 2.469 179.356 176.870 0.028 0.000 1.076 243 L CA 2.409 57.320 54.840 0.119 0.000 0.749 243 L CB -1.027 41.121 42.059 0.147 0.000 0.893 243 L HN 0.592 nan 8.230 nan 0.000 0.432 244 E N 0.166 120.345 120.200 -0.036 0.000 2.058 244 E HA -0.233 4.117 4.350 0.000 0.000 0.194 244 E C 2.207 178.782 176.600 -0.042 0.000 0.997 244 E CA 1.624 57.977 56.400 -0.079 0.000 0.801 244 E CB -0.423 29.247 29.700 -0.050 0.000 0.746 244 E HN 0.499 nan 8.360 nan 0.000 0.450 245 I N 0.334 120.896 120.570 -0.014 0.000 2.194 245 I HA -0.300 3.870 4.170 0.000 0.000 0.246 245 I C 2.329 178.456 176.117 0.016 0.000 1.093 245 I CA 1.275 62.570 61.300 -0.007 0.000 1.355 245 I CB -0.334 37.656 38.000 -0.017 0.000 1.046 245 I HN 0.199 nan 8.210 nan 0.000 0.413 246 I N -0.066 120.537 120.570 0.055 0.000 2.233 246 I HA -0.249 3.921 4.170 0.000 0.000 0.243 246 I C 2.769 178.978 176.117 0.153 0.000 1.093 246 I CA 0.964 62.333 61.300 0.115 0.000 1.380 246 I CB -0.547 37.567 38.000 0.190 0.000 1.067 246 I HN 0.195 nan 8.210 nan 0.000 0.413 247 R N 1.365 121.929 120.500 0.107 0.000 2.103 247 R HA -0.222 4.118 4.340 0.000 0.000 0.242 247 R C 2.024 178.329 176.300 0.009 0.000 1.142 247 R CA 1.868 57.954 56.100 -0.022 0.000 0.960 247 R CB -0.102 29.968 30.300 -0.383 0.000 0.858 247 R HN 0.460 nan 8.270 nan 0.000 0.439 248 E N 0.145 120.342 120.200 -0.006 0.000 1.996 248 E HA -0.177 4.173 4.350 0.000 0.000 0.197 248 E C 1.794 178.407 176.600 0.022 0.000 1.002 248 E CA 1.260 57.660 56.400 0.000 0.000 0.840 248 E CB -0.293 29.403 29.700 -0.006 0.000 0.786 248 E HN 0.394 nan 8.360 nan 0.000 0.469 249 N N 1.421 120.136 118.700 0.025 0.000 2.202 249 N HA -0.169 4.571 4.740 0.000 0.000 0.197 249 N C 0.636 176.170 175.510 0.040 0.000 0.995 249 N CA 1.137 54.205 53.050 0.030 0.000 0.894 249 N CB -0.252 38.253 38.487 0.029 0.000 1.010 249 N HN 0.173 nan 8.380 nan 0.000 0.453 250 K N 0.000 120.435 120.400 0.058 0.000 2.780 250 K HA 0.000 4.320 4.320 0.000 0.000 0.191 250 K CA 0.000 56.327 56.287 0.067 0.000 0.838 250 K CB 0.000 32.566 32.500 0.111 0.000 1.064 250 K HN 0.000 nan 8.250 nan 0.000 0.543